REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xfd_1_B DATA FIRST_RESID 127 DATA SEQUENCE QKKKVTVEDL FSEDFKIHDP EAKWISDTEF IYREQKGTVR LWNVETNTST DATA SEQUENCE VLIEGKKIES LRAIRYEISP DREYALFSYN VEPIYQHSYT GYYVLSKIPH DATA SEQUENCE GDPQSLDPPE VSNAKLQYAG WGPKGQQLIF IFENNIYYCA HVGKQAIRVV DATA SEQUENCE STGKEGVIYN GLSDWLYEEE ILKTHIAHWW SPDGTRLAYA AINDSRVPIM DATA SEQUENCE ELPTYTGSIY PTVKPYHYPK AGSENPSISL HVIGLNGPTH DLEMMPPDDP DATA SEQUENCE RMREYYITMV KWATSTKVAV TWLNRAQNVS ILTLcDATTG VcTKKHEDES DATA SEQUENCE EAWLHRQNEE PVFSKDGRKF FFIRAIPQGG RGKFYHITVS SSQPNSSNDN DATA SEQUENCE IQSITSGDWD VTKILAYDEK GNKIYFLSTE DLPRRRQLYS ANTVGNFNRQ DATA SEQUENCE CLSCDLVENc TYFSASFSHS MDFFLLKcEG PGVPMVTVHN TTDKKKMFDL DATA SEQUENCE ETNEHVKKAI NDRQMPKVEY RDIEIDDYNL PMQILKPATF TDTTHYPLLL DATA SEQUENCE VVDGTPGSQS VAEKFEVSWE TVMVSSHGAV VVKCDGRGSG FQGTKLLHEV DATA SEQUENCE RRRLGLLEEK DQMEAVRTML KEQYIDRTRV AVFGKDYGGY LSTYILPAKG DATA SEQUENCE ENQGQTFTcG SALSPITDFK LYASAFSERY LGLHGLDNRA YEMTKVAHRV DATA SEQUENCE SALEEQQFLI IHPTADEKIH FQHTAELITQ LIRGKANYSL QIYPDESHYF DATA SEQUENCE TSSSLKQHLY RSIINFFVEc FRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 176.010 176.000 0.016 0.000 1.003 127 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 127 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 128 K N 1.239 121.651 120.400 0.020 0.000 2.527 128 K HA 0.581 4.899 4.320 -0.002 0.000 0.260 128 K C -1.203 175.415 176.600 0.030 0.000 0.937 128 K CA -1.082 55.220 56.287 0.024 0.000 0.826 128 K CB 2.540 35.055 32.500 0.025 0.000 1.359 128 K HN -0.043 nan 8.250 nan 0.000 0.434 129 K N 2.118 122.539 120.400 0.036 0.000 2.461 129 K HA -0.193 4.126 4.320 -0.002 0.000 0.252 129 K C -1.077 175.547 176.600 0.040 0.000 1.035 129 K CA 1.249 57.561 56.287 0.042 0.000 1.122 129 K CB 0.198 32.737 32.500 0.065 0.000 0.739 129 K HN 0.587 nan 8.250 nan 0.000 0.452 130 K N 2.857 123.269 120.400 0.020 0.000 2.098 130 K HA 0.279 4.598 4.320 -0.002 0.000 0.258 130 K C -0.690 175.911 176.600 0.001 0.000 0.973 130 K CA -1.087 55.202 56.287 0.004 0.000 0.898 130 K CB 1.397 33.878 32.500 -0.031 0.000 1.057 130 K HN 0.322 nan 8.250 nan 0.000 0.447 131 V N 2.037 121.947 119.914 -0.008 0.000 2.485 131 V HA 0.015 4.134 4.120 -0.002 0.000 0.287 131 V C 0.616 176.665 176.094 -0.074 0.000 1.022 131 V CA 0.119 62.391 62.300 -0.047 0.000 1.067 131 V CB 0.652 32.442 31.823 -0.055 0.000 0.967 131 V HN 0.758 nan 8.190 nan 0.000 0.479 132 T N 3.201 117.699 114.554 -0.094 0.000 2.949 132 T HA 0.422 4.770 4.350 -0.002 0.000 0.287 132 T C 1.055 175.727 174.700 -0.046 0.000 1.034 132 T CA -0.446 61.630 62.100 -0.040 0.000 1.018 132 T CB 1.857 70.721 68.868 -0.006 0.000 1.135 132 T HN 0.250 nan 8.240 nan 0.000 0.532 133 V N 2.329 122.282 119.914 0.065 0.000 2.332 133 V HA -0.100 4.019 4.120 -0.002 0.000 0.248 133 V C 2.451 178.655 176.094 0.184 0.000 1.055 133 V CA 1.991 64.386 62.300 0.159 0.000 1.038 133 V CB -0.829 31.161 31.823 0.278 0.000 0.651 133 V HN 0.785 nan 8.190 nan 0.000 0.450 134 E N 0.349 120.630 120.200 0.136 0.000 2.058 134 E HA -0.211 4.137 4.350 -0.002 0.000 0.194 134 E C 1.974 178.596 176.600 0.037 0.000 0.997 134 E CA 1.544 58.030 56.400 0.143 0.000 0.801 134 E CB -0.528 29.227 29.700 0.092 0.000 0.746 134 E HN 0.587 nan 8.360 nan 0.000 0.450 135 D N 0.214 120.523 120.400 -0.151 0.000 2.116 135 D HA -0.170 4.469 4.640 -0.002 0.000 0.193 135 D C 2.092 177.987 176.300 -0.676 0.000 0.998 135 D CA 0.850 54.528 54.000 -0.537 0.000 0.836 135 D CB -0.345 39.952 40.800 -0.839 0.000 0.951 135 D HN 0.169 nan 8.370 nan 0.000 0.449 136 L N -0.398 120.516 121.223 -0.514 0.000 2.021 136 L HA -0.212 4.127 4.340 -0.002 0.000 0.215 136 L C 1.702 178.261 176.870 -0.518 0.000 1.074 136 L CA 1.207 55.711 54.840 -0.560 0.000 0.760 136 L CB -0.492 41.171 42.059 -0.659 0.000 0.889 136 L HN 0.008 nan 8.230 nan 0.000 0.433 137 F N -0.577 119.383 119.950 0.016 0.000 2.660 137 F HA 0.152 4.678 4.527 -0.002 0.000 0.297 137 F C 1.099 176.956 175.800 0.095 0.000 1.132 137 F CA -0.358 57.686 58.000 0.072 0.000 1.372 137 F CB -0.393 38.646 39.000 0.064 0.000 1.003 137 F HN -0.155 nan 8.300 nan 0.000 0.524 138 S N 0.318 116.130 115.700 0.186 0.000 2.565 138 S HA 0.044 4.512 4.470 -0.002 0.000 0.274 138 S C 1.310 176.083 174.600 0.288 0.000 1.309 138 S CA -0.480 57.870 58.200 0.251 0.000 1.043 138 S CB 1.331 64.728 63.200 0.328 0.000 0.939 138 S HN 0.260 nan 8.310 nan 0.000 0.504 139 E N 1.506 121.853 120.200 0.246 0.000 2.472 139 E HA -0.119 4.229 4.350 -0.002 0.000 0.200 139 E C 0.577 177.314 176.600 0.229 0.000 1.046 139 E CA 1.094 57.629 56.400 0.226 0.000 0.871 139 E CB -0.064 29.747 29.700 0.186 0.000 0.806 139 E HN 0.526 nan 8.360 nan 0.000 0.533 140 D N -0.851 119.716 120.400 0.278 0.000 2.149 140 D HA -0.084 4.555 4.640 -0.002 0.000 0.206 140 D C 0.829 177.197 176.300 0.113 0.000 0.967 140 D CA 0.819 54.942 54.000 0.206 0.000 0.848 140 D CB -0.239 40.691 40.800 0.216 0.000 0.998 140 D HN 0.274 nan 8.370 nan 0.000 0.474 141 F N 0.986 120.988 119.950 0.086 0.000 2.797 141 F HA 0.141 4.667 4.527 -0.002 0.000 0.302 141 F C 1.097 176.947 175.800 0.083 0.000 1.130 141 F CA -0.129 57.920 58.000 0.081 0.000 1.387 141 F CB -0.337 38.702 39.000 0.066 0.000 1.107 141 F HN -0.304 nan 8.300 nan 0.000 0.577 142 K N 2.301 122.845 120.400 0.239 0.000 2.349 142 K HA 0.136 4.454 4.320 -0.002 0.000 0.289 142 K C -0.027 176.648 176.600 0.125 0.000 1.064 142 K CA -0.305 56.112 56.287 0.216 0.000 0.947 142 K CB 0.304 32.970 32.500 0.277 0.000 1.007 142 K HN -0.070 nan 8.250 nan 0.000 0.478 143 I N 4.460 125.126 120.570 0.159 0.000 2.638 143 I HA 0.049 4.217 4.170 -0.002 0.000 0.286 143 I C 0.399 176.672 176.117 0.260 0.000 1.088 143 I CA -0.014 61.345 61.300 0.099 0.000 1.397 143 I CB 0.609 38.688 38.000 0.131 0.000 1.414 143 I HN 0.652 nan 8.210 nan 0.000 0.566 144 H N 3.134 122.220 119.070 0.027 0.000 2.638 144 H HA 0.200 4.754 4.556 -0.002 0.000 0.317 144 H C -0.753 174.599 175.328 0.040 0.000 1.006 144 H CA -0.773 55.294 56.048 0.032 0.000 1.222 144 H CB 1.723 31.490 29.762 0.009 0.000 1.419 144 H HN 0.425 nan 8.280 nan 0.000 0.489 145 D N 4.867 125.365 120.400 0.163 0.000 2.347 145 D HA 0.102 4.741 4.640 -0.002 0.000 0.235 145 D C -1.693 174.672 176.300 0.107 0.000 1.149 145 D CA -2.420 51.644 54.000 0.106 0.000 0.850 145 D CB 1.724 42.576 40.800 0.087 0.000 1.061 145 D HN 0.305 nan 8.370 nan 0.000 0.487 146 P HA -0.066 nan 4.420 nan 0.000 0.225 146 P C -0.509 176.861 177.300 0.116 0.000 1.148 146 P CA 0.424 63.603 63.100 0.132 0.000 0.779 146 P CB 0.042 31.808 31.700 0.110 0.000 0.780 147 E N -1.889 118.351 120.200 0.067 0.000 2.228 147 E HA -0.212 4.137 4.350 -0.002 0.000 0.213 147 E C -0.062 176.564 176.600 0.043 0.000 1.282 147 E CA -0.063 56.371 56.400 0.057 0.000 0.707 147 E CB -1.909 27.839 29.700 0.081 0.000 1.150 147 E HN 0.346 nan 8.360 nan 0.000 0.362 148 A N 1.912 124.703 122.820 -0.050 0.000 2.477 148 A HA 0.328 4.647 4.320 -0.002 0.000 0.246 148 A C 0.370 177.869 177.584 -0.142 0.000 1.078 148 A CA 0.384 52.325 52.037 -0.158 0.000 0.770 148 A CB 0.635 19.293 19.000 -0.571 0.000 1.011 148 A HN 0.275 nan 8.150 nan 0.000 0.494 149 K N 2.939 123.307 120.400 -0.054 0.000 2.565 149 K HA 0.309 4.628 4.320 -0.002 0.000 0.249 149 K C -1.592 175.056 176.600 0.081 0.000 0.958 149 K CA -0.540 55.765 56.287 0.030 0.000 0.806 149 K CB 0.906 33.477 32.500 0.119 0.000 1.194 149 K HN 0.735 nan 8.250 nan 0.000 0.434 150 W N 4.748 126.165 121.300 0.195 0.000 2.170 150 W HA 0.150 4.809 4.660 -0.002 0.000 0.342 150 W C 1.030 177.527 176.519 -0.036 0.000 1.294 150 W CA -0.241 57.181 57.345 0.128 0.000 1.246 150 W CB 0.354 29.862 29.460 0.080 0.000 1.156 150 W HN 0.543 nan 8.180 nan 0.000 0.572 151 I N 1.168 121.820 120.570 0.138 0.000 4.312 151 I HA 0.034 4.203 4.170 -0.002 0.000 0.324 151 I C 0.904 176.929 176.117 -0.153 0.000 1.298 151 I CA 0.294 61.605 61.300 0.018 0.000 1.231 151 I CB 0.065 38.121 38.000 0.095 0.000 1.152 151 I HN 0.415 nan 8.210 nan 0.000 0.421 152 S N -0.211 115.401 115.700 -0.147 0.000 2.973 152 S HA 0.262 4.730 4.470 -0.002 0.000 0.317 152 S C -0.532 174.079 174.600 0.018 0.000 1.196 152 S CA -0.339 57.839 58.200 -0.037 0.000 0.894 152 S CB 1.107 64.376 63.200 0.115 0.000 1.292 152 S HN 0.111 nan 8.310 nan 0.000 0.614 153 D N 0.147 120.624 120.400 0.129 0.000 2.340 153 D HA 0.154 4.793 4.640 -0.002 0.000 0.217 153 D C 1.218 177.626 176.300 0.180 0.000 1.081 153 D CA 0.717 54.763 54.000 0.078 0.000 0.842 153 D CB -0.120 40.717 40.800 0.061 0.000 0.934 153 D HN 0.672 nan 8.370 nan 0.000 0.511 154 T N -3.226 111.521 114.554 0.320 0.000 3.041 154 T HA 0.144 4.493 4.350 -0.002 0.000 0.276 154 T C 0.228 175.213 174.700 0.474 0.000 0.948 154 T CA -0.397 61.975 62.100 0.454 0.000 0.885 154 T CB 0.298 69.337 68.868 0.285 0.000 1.175 154 T HN 0.315 nan 8.240 nan 0.000 0.529 155 E N 0.877 121.398 120.200 0.534 0.000 2.375 155 E HA 0.552 4.901 4.350 -0.002 0.000 0.280 155 E C -1.559 175.247 176.600 0.343 0.000 0.972 155 E CA -1.252 55.351 56.400 0.338 0.000 0.782 155 E CB 1.375 31.138 29.700 0.106 0.000 1.229 155 E HN 0.251 nan 8.360 nan 0.000 0.439 156 F N 0.207 120.152 119.950 -0.009 0.000 2.579 156 F HA 0.532 5.058 4.527 -0.002 0.000 0.324 156 F C 0.835 176.629 175.800 -0.009 0.000 1.058 156 F CA -1.440 56.415 58.000 -0.243 0.000 0.944 156 F CB 0.450 38.879 39.000 -0.951 0.000 1.245 156 F HN 0.382 nan 8.300 nan 0.000 0.477 157 I N 1.494 122.247 120.570 0.305 0.000 2.194 157 I HA -0.262 3.907 4.170 -0.002 0.000 0.246 157 I C 1.031 177.412 176.117 0.441 0.000 1.093 157 I CA 1.868 63.344 61.300 0.293 0.000 1.355 157 I CB -1.009 37.140 38.000 0.248 0.000 1.046 157 I HN 0.876 nan 8.210 nan 0.000 0.413 158 Y N 1.859 122.450 120.300 0.485 0.000 3.305 158 Y HA -0.267 4.282 4.550 -0.002 0.000 0.209 158 Y C 0.780 176.844 175.900 0.272 0.000 1.354 158 Y CA -0.055 58.319 58.100 0.457 0.000 1.392 158 Y CB -2.092 36.632 38.460 0.440 0.000 1.446 158 Y HN 0.282 nan 8.280 nan 0.000 0.553 159 R N 2.486 123.215 120.500 0.383 0.000 2.638 159 R HA 0.061 4.400 4.340 -0.002 0.000 0.268 159 R C 0.407 176.836 176.300 0.215 0.000 1.006 159 R CA 0.768 57.044 56.100 0.293 0.000 1.088 159 R CB 0.240 30.698 30.300 0.264 0.000 0.950 159 R HN 0.539 nan 8.270 nan 0.000 0.419 160 E N 2.055 122.349 120.200 0.156 0.000 1.845 160 E HA -0.326 4.023 4.350 -0.002 0.000 0.361 160 E C 0.520 177.167 176.600 0.078 0.000 0.643 160 E CA 1.204 57.646 56.400 0.070 0.000 1.340 160 E CB 0.193 29.968 29.700 0.126 0.000 0.460 160 E HN 0.673 nan 8.360 nan 0.000 0.402 161 Q N 3.017 122.825 119.800 0.013 0.000 2.354 161 Q HA 0.050 4.389 4.340 -0.002 0.000 0.203 161 Q C 0.252 176.316 176.000 0.107 0.000 0.933 161 Q CA 0.658 56.540 55.803 0.132 0.000 0.901 161 Q CB 0.453 29.265 28.738 0.123 0.000 1.007 161 Q HN 0.431 nan 8.270 nan 0.000 0.495 162 K N -1.015 119.404 120.400 0.031 0.000 2.299 162 K HA 0.103 4.421 4.320 -0.002 0.000 0.148 162 K C -0.467 176.122 176.600 -0.018 0.000 1.759 162 K CA 0.021 56.297 56.287 -0.019 0.000 0.545 162 K CB -0.045 32.469 32.500 0.025 0.000 1.715 162 K HN 0.371 nan 8.250 nan 0.000 0.364 163 G N 0.079 108.867 108.800 -0.020 0.000 1.672 163 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.110 163 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.110 163 G C -0.130 174.740 174.900 -0.050 0.000 1.946 163 G CA -0.121 44.963 45.100 -0.027 0.000 1.302 163 G HN 0.294 nan 8.290 nan 0.000 0.416 164 T N 1.112 115.624 114.554 -0.071 0.000 2.932 164 T HA 0.437 4.786 4.350 -0.002 0.000 0.312 164 T C 0.151 174.763 174.700 -0.146 0.000 1.071 164 T CA 0.519 62.554 62.100 -0.107 0.000 1.128 164 T CB 0.761 69.564 68.868 -0.109 0.000 0.984 164 T HN 0.981 nan 8.240 nan 0.000 0.549 165 V N 7.350 127.170 119.914 -0.158 0.000 2.370 165 V HA 0.498 4.617 4.120 -0.002 0.000 0.283 165 V C 0.713 176.713 176.094 -0.157 0.000 1.023 165 V CA -0.838 61.372 62.300 -0.150 0.000 0.857 165 V CB 1.212 32.929 31.823 -0.177 0.000 0.985 165 V HN 0.844 nan 8.190 nan 0.000 0.443 166 R N 3.166 123.514 120.500 -0.252 0.000 2.722 166 R HA 0.710 5.048 4.340 -0.002 0.000 0.210 166 R C -0.925 175.393 176.300 0.030 0.000 1.453 166 R CA -0.846 55.140 56.100 -0.190 0.000 0.964 166 R CB 0.362 30.378 30.300 -0.472 0.000 2.311 166 R HN 0.470 nan 8.270 nan 0.000 0.517 167 L N 0.178 121.483 121.223 0.138 0.000 2.868 167 L HA 0.256 4.595 4.340 -0.002 0.000 0.235 167 L C -2.012 174.883 176.870 0.041 0.000 0.993 167 L CA -0.150 54.756 54.840 0.111 0.000 1.070 167 L CB 0.424 42.502 42.059 0.032 0.000 1.371 167 L HN 0.457 nan 8.230 nan 0.000 0.554 168 W N 3.515 124.677 121.300 -0.229 0.000 2.150 168 W HA 0.408 5.067 4.660 -0.002 0.000 0.341 168 W C 0.914 177.122 176.519 -0.518 0.000 1.276 168 W CA 0.542 57.589 57.345 -0.497 0.000 1.238 168 W CB 0.742 29.574 29.460 -1.047 0.000 1.128 168 W HN 0.582 nan 8.180 nan 0.000 0.581 169 N N 3.000 121.562 118.700 -0.229 0.000 2.804 169 N HA 0.058 4.797 4.740 -0.002 0.000 0.251 169 N C 0.521 176.019 175.510 -0.019 0.000 1.250 169 N CA -0.103 52.880 53.050 -0.113 0.000 0.820 169 N CB 0.963 39.356 38.487 -0.156 0.000 1.156 169 N HN 0.289 nan 8.380 nan 0.000 0.512 170 V N 2.160 122.165 119.914 0.151 0.000 2.363 170 V HA -0.282 3.837 4.120 -0.002 0.000 0.254 170 V C 2.124 178.151 176.094 -0.111 0.000 1.074 170 V CA 1.842 64.195 62.300 0.090 0.000 1.069 170 V CB -0.182 31.538 31.823 -0.172 0.000 0.659 170 V HN 0.627 nan 8.190 nan 0.000 0.455 171 E N -0.079 120.076 120.200 -0.074 0.000 2.110 171 E HA -0.122 4.226 4.350 -0.002 0.000 0.193 171 E C 0.689 177.269 176.600 -0.032 0.000 0.988 171 E CA 1.632 58.029 56.400 -0.004 0.000 0.804 171 E CB -0.070 29.697 29.700 0.112 0.000 0.745 171 E HN 0.648 nan 8.360 nan 0.000 0.458 172 T N 1.816 116.320 114.554 -0.084 0.000 3.446 172 T HA 0.128 4.477 4.350 -0.002 0.000 0.289 172 T C -0.699 173.843 174.700 -0.262 0.000 1.203 172 T CA -0.763 61.259 62.100 -0.130 0.000 1.645 172 T CB 0.112 68.923 68.868 -0.094 0.000 0.841 172 T HN -0.033 nan 8.240 nan 0.000 0.617 173 N N 2.105 120.580 118.700 -0.374 0.000 3.027 173 N HA -0.117 4.622 4.740 -0.002 0.000 0.306 173 N C -0.292 174.783 175.510 -0.725 0.000 1.127 173 N CA 0.884 53.456 53.050 -0.797 0.000 0.848 173 N CB -0.434 37.689 38.487 -0.607 0.000 0.982 173 N HN 0.489 nan 8.380 nan 0.000 0.620 174 T N -0.516 113.598 114.554 -0.734 0.000 3.317 174 T HA 0.170 4.519 4.350 -0.002 0.000 0.361 174 T C 0.057 174.443 174.700 -0.523 0.000 1.499 174 T CA -0.812 60.990 62.100 -0.496 0.000 1.529 174 T CB 0.023 68.719 68.868 -0.287 0.000 0.997 174 T HN 0.342 nan 8.240 nan 0.000 0.624 175 S N 1.565 116.861 115.700 -0.673 0.000 3.072 175 S HA 0.274 4.743 4.470 -0.002 0.000 0.306 175 S C 0.849 175.352 174.600 -0.163 0.000 1.207 175 S CA -0.649 57.300 58.200 -0.418 0.000 1.008 175 S CB -0.318 62.639 63.200 -0.405 0.000 1.390 175 S HN 0.431 nan 8.310 nan 0.000 0.523 176 T N 2.180 116.657 114.554 -0.128 0.000 2.652 176 T HA 0.264 4.613 4.350 -0.002 0.000 0.345 176 T C 0.252 174.918 174.700 -0.057 0.000 1.051 176 T CA -0.399 61.651 62.100 -0.084 0.000 1.021 176 T CB 0.273 69.101 68.868 -0.067 0.000 1.141 176 T HN 0.491 nan 8.240 nan 0.000 0.518 177 V N 1.553 121.437 119.914 -0.050 0.000 2.444 177 V HA 0.252 4.370 4.120 -0.002 0.000 0.294 177 V C 0.031 176.108 176.094 -0.029 0.000 1.022 177 V CA -0.476 61.791 62.300 -0.055 0.000 0.850 177 V CB 1.467 33.254 31.823 -0.060 0.000 0.992 177 V HN 0.583 nan 8.190 nan 0.000 0.426 178 L N 5.227 126.434 121.223 -0.028 0.000 2.269 178 L HA 0.412 4.750 4.340 -0.002 0.000 0.200 178 L C 0.333 177.211 176.870 0.012 0.000 1.069 178 L CA 1.408 56.249 54.840 0.001 0.000 0.804 178 L CB 0.143 42.212 42.059 0.017 0.000 0.987 178 L HN 0.393 nan 8.230 nan 0.000 0.468 179 I N -1.039 119.515 120.570 -0.026 0.000 2.894 179 I HA 0.341 4.510 4.170 -0.002 0.000 0.302 179 I C -0.328 175.745 176.117 -0.074 0.000 1.188 179 I CA -0.718 60.572 61.300 -0.016 0.000 1.014 179 I CB 2.018 40.006 38.000 -0.020 0.000 1.242 179 I HN 0.213 nan 8.210 nan 0.000 0.430 180 E N 1.568 121.720 120.200 -0.079 0.000 2.449 180 E HA 0.558 4.906 4.350 -0.002 0.000 0.254 180 E C 0.478 177.018 176.600 -0.101 0.000 0.907 180 E CA -1.022 55.315 56.400 -0.105 0.000 0.840 180 E CB 0.795 30.414 29.700 -0.134 0.000 1.459 180 E HN 0.617 nan 8.360 nan 0.000 0.407 181 G N 0.610 109.354 108.800 -0.094 0.000 3.327 181 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.218 181 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.218 181 G C 0.617 175.455 174.900 -0.103 0.000 1.261 181 G CA 0.563 45.613 45.100 -0.084 0.000 1.438 181 G HN 0.378 nan 8.290 nan 0.000 0.530 182 K N -1.008 119.315 120.400 -0.129 0.000 2.358 182 K HA 0.326 4.645 4.320 -0.002 0.000 0.197 182 K C 1.636 178.091 176.600 -0.241 0.000 1.025 182 K CA 0.182 56.374 56.287 -0.159 0.000 1.104 182 K CB 0.415 32.828 32.500 -0.144 0.000 0.855 182 K HN 0.152 nan 8.250 nan 0.000 0.531 183 K N 0.807 121.080 120.400 -0.212 0.000 2.116 183 K HA 0.188 4.507 4.320 -0.002 0.000 0.203 183 K C 1.638 178.143 176.600 -0.158 0.000 1.052 183 K CA 1.062 57.199 56.287 -0.249 0.000 0.952 183 K CB -0.139 32.328 32.500 -0.054 0.000 0.729 183 K HN 0.096 nan 8.250 nan 0.000 0.446 184 I N 1.605 122.113 120.570 -0.104 0.000 2.264 184 I HA -0.322 3.847 4.170 -0.002 0.000 0.248 184 I C 2.596 178.645 176.117 -0.114 0.000 1.111 184 I CA 1.352 62.606 61.300 -0.078 0.000 1.382 184 I CB -0.414 37.550 38.000 -0.060 0.000 1.060 184 I HN 0.332 nan 8.210 nan 0.000 0.418 185 E N 1.420 121.534 120.200 -0.142 0.000 2.021 185 E HA -0.234 4.114 4.350 -0.002 0.000 0.200 185 E C 1.161 177.645 176.600 -0.193 0.000 1.015 185 E CA 1.629 57.936 56.400 -0.155 0.000 0.824 185 E CB -0.117 29.487 29.700 -0.160 0.000 0.762 185 E HN 0.291 nan 8.360 nan 0.000 0.454 186 S N 1.772 117.322 115.700 -0.249 0.000 3.911 186 S HA 0.033 4.501 4.470 -0.002 0.000 0.188 186 S C 0.003 174.449 174.600 -0.256 0.000 1.147 186 S CA -0.055 57.983 58.200 -0.270 0.000 0.961 186 S CB -0.616 62.380 63.200 -0.340 0.000 1.582 186 S HN 0.420 nan 8.310 nan 0.000 0.458 187 L N 2.146 123.193 121.223 -0.293 0.000 4.146 187 L HA -0.245 4.094 4.340 -0.002 0.000 0.476 187 L C 0.834 177.631 176.870 -0.122 0.000 1.127 187 L CA 0.836 55.507 54.840 -0.283 0.000 0.669 187 L CB -1.602 40.103 42.059 -0.589 0.000 1.517 187 L HN 0.796 nan 8.230 nan 0.000 0.782 188 R N 0.423 120.880 120.500 -0.071 0.000 2.884 188 R HA -0.197 4.142 4.340 -0.002 0.000 0.251 188 R C 0.597 176.958 176.300 0.100 0.000 0.870 188 R CA 0.627 56.733 56.100 0.010 0.000 0.647 188 R CB -0.952 29.358 30.300 0.016 0.000 1.415 188 R HN 0.963 nan 8.270 nan 0.000 0.513 189 A N 3.479 126.378 122.820 0.133 0.000 2.561 189 A HA 0.045 4.363 4.320 -0.002 0.000 0.251 189 A C 1.295 179.053 177.584 0.290 0.000 1.062 189 A CA 0.084 52.291 52.037 0.283 0.000 0.761 189 A CB 0.137 19.400 19.000 0.438 0.000 0.986 189 A HN 0.568 nan 8.150 nan 0.000 0.510 190 I N 1.524 122.249 120.570 0.257 0.000 2.315 190 I HA -0.034 4.135 4.170 -0.002 0.000 0.248 190 I C 1.588 177.873 176.117 0.279 0.000 1.117 190 I CA 1.472 62.926 61.300 0.257 0.000 1.404 190 I CB -0.323 37.818 38.000 0.234 0.000 1.071 190 I HN 0.771 nan 8.210 nan 0.000 0.419 191 R N 0.185 120.846 120.500 0.268 0.000 2.854 191 R HA 0.477 4.815 4.340 -0.002 0.000 0.271 191 R C -1.762 174.729 176.300 0.318 0.000 0.994 191 R CA -0.606 55.639 56.100 0.242 0.000 0.945 191 R CB 2.034 32.451 30.300 0.195 0.000 1.194 191 R HN 0.074 nan 8.270 nan 0.000 0.476 192 Y N -1.083 119.294 120.300 0.128 0.000 2.592 192 Y HA 0.535 5.084 4.550 -0.002 0.000 0.334 192 Y C -1.932 173.966 175.900 -0.003 0.000 1.136 192 Y CA -0.975 57.091 58.100 -0.058 0.000 1.042 192 Y CB 1.706 40.066 38.460 -0.166 0.000 1.325 192 Y HN 0.717 nan 8.280 nan 0.000 0.457 193 E N 3.337 123.578 120.200 0.069 0.000 2.307 193 E HA 0.446 4.795 4.350 -0.002 0.000 0.280 193 E C -1.672 175.180 176.600 0.421 0.000 0.900 193 E CA -0.951 55.547 56.400 0.165 0.000 0.790 193 E CB 1.596 31.411 29.700 0.192 0.000 1.261 193 E HN 0.709 nan 8.360 nan 0.000 0.405 194 I N 1.854 122.601 120.570 0.296 0.000 2.575 194 I HA 0.196 4.364 4.170 -0.002 0.000 0.285 194 I C 0.868 176.844 176.117 -0.236 0.000 1.085 194 I CA -0.388 60.987 61.300 0.125 0.000 1.403 194 I CB 0.591 38.653 38.000 0.103 0.000 1.409 194 I HN 0.379 nan 8.210 nan 0.000 0.557 195 S N 5.910 121.135 115.700 -0.793 0.000 2.608 195 S HA 0.386 4.855 4.470 -0.002 0.000 0.261 195 S C -1.409 172.825 174.600 -0.610 0.000 1.314 195 S CA -0.700 56.568 58.200 -1.553 0.000 0.992 195 S CB 0.361 62.385 63.200 -1.960 0.000 0.935 195 S HN 0.689 nan 8.310 nan 0.000 0.564 196 P HA -0.109 nan 4.420 nan 0.000 0.216 196 P C 0.708 177.920 177.300 -0.148 0.000 1.153 196 P CA 1.494 64.477 63.100 -0.196 0.000 0.844 196 P CB -0.413 31.204 31.700 -0.137 0.000 0.787 197 D N -0.223 120.071 120.400 -0.176 0.000 2.358 197 D HA -0.113 4.526 4.640 -0.002 0.000 0.241 197 D C 0.475 176.722 176.300 -0.088 0.000 1.094 197 D CA -0.090 53.853 54.000 -0.095 0.000 0.907 197 D CB -1.055 39.708 40.800 -0.063 0.000 0.893 197 D HN 0.038 nan 8.370 nan 0.000 0.528 198 R N -0.640 119.781 120.500 -0.131 0.000 3.610 198 R HA -0.218 4.121 4.340 -0.002 0.000 0.274 198 R C 0.356 176.611 176.300 -0.074 0.000 1.123 198 R CA 1.226 57.270 56.100 -0.094 0.000 0.747 198 R CB -2.055 28.219 30.300 -0.043 0.000 1.149 198 R HN 0.424 nan 8.270 nan 0.000 0.471 199 E N -1.423 118.734 120.200 -0.072 0.000 2.526 199 E HA 0.120 4.468 4.350 -0.002 0.000 0.208 199 E C -0.472 176.041 176.600 -0.145 0.000 0.997 199 E CA 0.288 56.651 56.400 -0.062 0.000 0.961 199 E CB 0.507 30.221 29.700 0.024 0.000 1.030 199 E HN 0.239 nan 8.360 nan 0.000 0.483 200 Y N -0.378 119.849 120.300 -0.123 0.000 2.615 200 Y HA 0.575 5.123 4.550 -0.002 0.000 0.341 200 Y C -0.868 175.083 175.900 0.085 0.000 1.089 200 Y CA -1.138 56.974 58.100 0.020 0.000 1.049 200 Y CB 2.035 40.561 38.460 0.110 0.000 1.296 200 Y HN -0.180 nan 8.280 nan 0.000 0.470 201 A N 2.185 125.267 122.820 0.437 0.000 2.408 201 A HA 0.645 4.963 4.320 -0.002 0.000 0.295 201 A C -1.892 175.822 177.584 0.215 0.000 1.040 201 A CA -0.580 51.629 52.037 0.286 0.000 0.707 201 A CB 0.978 20.025 19.000 0.079 0.000 1.235 201 A HN 0.731 nan 8.150 nan 0.000 0.418 202 L N 2.257 123.595 121.223 0.191 0.000 2.326 202 L HA 0.636 4.975 4.340 -0.002 0.000 0.278 202 L C -1.222 175.525 176.870 -0.205 0.000 1.092 202 L CA -0.172 54.679 54.840 0.019 0.000 0.810 202 L CB 0.855 42.830 42.059 -0.140 0.000 1.153 202 L HN 0.734 nan 8.230 nan 0.000 0.439 203 F N 0.952 121.075 119.950 0.288 0.000 2.593 203 F HA 0.538 5.064 4.527 -0.002 0.000 0.320 203 F C -0.130 175.769 175.800 0.165 0.000 1.060 203 F CA -0.568 57.590 58.000 0.264 0.000 0.940 203 F CB 2.376 41.512 39.000 0.226 0.000 1.268 203 F HN 0.341 nan 8.300 nan 0.000 0.475 204 S N 1.076 116.941 115.700 0.275 0.000 2.603 204 S HA 0.685 5.154 4.470 -0.002 0.000 0.274 204 S C -1.688 172.944 174.600 0.054 0.000 1.168 204 S CA -0.804 57.316 58.200 -0.134 0.000 0.963 204 S CB 0.931 63.745 63.200 -0.644 0.000 1.078 204 S HN 0.680 nan 8.310 nan 0.000 0.477 205 Y N 0.301 120.581 120.300 -0.034 0.000 2.598 205 Y HA 0.872 5.421 4.550 -0.002 0.000 0.340 205 Y C -1.112 174.812 175.900 0.040 0.000 1.038 205 Y CA -1.324 56.793 58.100 0.028 0.000 1.100 205 Y CB 1.079 39.567 38.460 0.047 0.000 1.281 205 Y HN 0.612 nan 8.280 nan 0.000 0.488 206 N N 0.627 119.416 118.700 0.149 0.000 2.461 206 N HA 0.497 5.236 4.740 -0.002 0.000 0.284 206 N C -1.631 173.977 175.510 0.164 0.000 1.049 206 N CA -0.661 52.432 53.050 0.071 0.000 0.889 206 N CB 2.338 40.830 38.487 0.010 0.000 1.365 206 N HN 0.554 nan 8.380 nan 0.000 0.499 207 V N 2.387 122.434 119.914 0.221 0.000 2.775 207 V HA 0.171 4.290 4.120 -0.002 0.000 0.299 207 V C 0.373 176.523 176.094 0.093 0.000 1.062 207 V CA -0.063 62.344 62.300 0.179 0.000 1.063 207 V CB 0.680 32.631 31.823 0.213 0.000 0.994 207 V HN 0.802 nan 8.190 nan 0.000 0.483 208 E N 1.510 121.741 120.200 0.051 0.000 2.358 208 E HA -0.125 4.223 4.350 -0.002 0.000 0.246 208 E C -2.003 174.595 176.600 -0.003 0.000 1.127 208 E CA 0.143 56.555 56.400 0.020 0.000 0.726 208 E CB -1.743 27.974 29.700 0.028 0.000 1.272 208 E HN 0.697 nan 8.360 nan 0.000 0.390 209 P HA 0.054 nan 4.420 nan 0.000 0.259 209 P C 0.229 177.465 177.300 -0.107 0.000 1.155 209 P CA 1.010 64.059 63.100 -0.085 0.000 0.759 209 P CB 0.361 31.983 31.700 -0.131 0.000 0.753 210 I N 4.072 124.583 120.570 -0.097 0.000 2.731 210 I HA 0.129 4.298 4.170 -0.002 0.000 0.286 210 I C -0.443 175.734 176.117 0.100 0.000 1.421 210 I CA -0.640 60.651 61.300 -0.014 0.000 1.071 210 I CB 1.811 39.824 38.000 0.022 0.000 1.375 210 I HN 0.364 nan 8.210 nan 0.000 0.425 211 Y N 4.441 124.745 120.300 0.007 0.000 2.863 211 Y HA 0.466 5.014 4.550 -0.002 0.000 0.348 211 Y C 0.771 176.639 175.900 -0.055 0.000 1.028 211 Y CA -0.964 57.136 58.100 -0.001 0.000 1.213 211 Y CB 0.668 39.148 38.460 0.032 0.000 1.120 211 Y HN 0.556 nan 8.280 nan 0.000 0.598 212 Q N 2.800 122.622 119.800 0.036 0.000 1.809 212 Q HA -0.176 4.163 4.340 -0.002 0.000 0.269 212 Q C 0.151 175.960 176.000 -0.319 0.000 0.984 212 Q CA 2.590 58.247 55.803 -0.243 0.000 0.885 212 Q CB -0.130 28.468 28.738 -0.233 0.000 0.933 212 Q HN 1.106 nan 8.270 nan 0.000 0.422 213 H N -3.577 115.443 119.070 -0.083 0.000 6.295 213 H HA 0.087 4.642 4.556 -0.002 0.000 0.882 213 H C -0.667 174.460 175.328 -0.335 0.000 1.957 213 H CA 0.250 56.174 56.048 -0.208 0.000 1.390 213 H CB -1.635 27.969 29.762 -0.264 0.000 4.694 213 H HN 0.146 nan 8.280 nan 0.000 0.692 214 S N -0.373 115.375 115.700 0.079 0.000 2.767 214 S HA 0.103 4.572 4.470 -0.002 0.000 0.253 214 S C 0.058 174.790 174.600 0.220 0.000 1.082 214 S CA -0.297 58.074 58.200 0.285 0.000 1.148 214 S CB -1.323 62.117 63.200 0.399 0.000 0.808 214 S HN 0.420 nan 8.310 nan 0.000 0.466 215 Y N 0.165 120.638 120.300 0.288 0.000 3.066 215 Y HA -0.238 4.311 4.550 -0.002 0.000 0.218 215 Y C 0.909 176.968 175.900 0.264 0.000 1.127 215 Y CA 0.884 59.170 58.100 0.310 0.000 1.176 215 Y CB -2.629 36.111 38.460 0.465 0.000 1.236 215 Y HN 0.537 nan 8.280 nan 0.000 0.591 216 T N -0.499 114.190 114.554 0.225 0.000 2.786 216 T HA 0.725 5.073 4.350 -0.002 0.000 0.283 216 T C 0.388 175.047 174.700 -0.068 0.000 0.992 216 T CA 0.279 62.453 62.100 0.124 0.000 0.954 216 T CB 0.962 69.895 68.868 0.110 0.000 0.934 216 T HN 0.828 nan 8.240 nan 0.000 0.440 217 G N 3.364 112.036 108.800 -0.213 0.000 2.360 217 G HA2 0.322 4.281 3.960 -0.002 0.000 0.276 217 G HA3 0.322 4.281 3.960 -0.002 0.000 0.276 217 G C -2.106 172.372 174.900 -0.704 0.000 1.256 217 G CA -0.770 44.025 45.100 -0.509 0.000 0.890 217 G HN 0.540 nan 8.290 nan 0.000 0.486 218 Y N 0.407 120.334 120.300 -0.623 0.000 2.327 218 Y HA 0.661 5.209 4.550 -0.002 0.000 0.336 218 Y C -0.180 175.384 175.900 -0.559 0.000 1.035 218 Y CA -0.232 57.511 58.100 -0.595 0.000 1.165 218 Y CB 1.027 38.947 38.460 -0.900 0.000 1.181 218 Y HN 0.421 nan 8.280 nan 0.000 0.494 219 Y N 1.249 121.508 120.300 -0.069 0.000 2.419 219 Y HA 0.696 5.245 4.550 -0.002 0.000 0.328 219 Y C -0.306 175.635 175.900 0.069 0.000 1.162 219 Y CA -0.974 57.120 58.100 -0.010 0.000 1.174 219 Y CB 1.575 39.961 38.460 -0.124 0.000 1.228 219 Y HN 0.226 nan 8.280 nan 0.000 0.473 220 V N 3.384 123.491 119.914 0.322 0.000 2.971 220 V HA 0.443 4.562 4.120 -0.002 0.000 0.309 220 V C -0.786 175.495 176.094 0.311 0.000 1.130 220 V CA -1.113 61.355 62.300 0.280 0.000 0.964 220 V CB 2.295 34.300 31.823 0.303 0.000 1.029 220 V HN 0.561 nan 8.190 nan 0.000 0.427 221 L N 2.195 123.568 121.223 0.251 0.000 2.334 221 L HA 0.877 5.215 4.340 -0.002 0.000 0.273 221 L C -0.072 177.024 176.870 0.378 0.000 1.013 221 L CA -0.190 54.838 54.840 0.314 0.000 0.816 221 L CB 2.069 44.255 42.059 0.211 0.000 1.278 221 L HN 0.774 nan 8.230 nan 0.000 0.431 222 S N 1.040 117.028 115.700 0.479 0.000 2.565 222 S HA 0.431 4.900 4.470 -0.002 0.000 0.269 222 S C -1.309 173.390 174.600 0.165 0.000 1.153 222 S CA -0.860 57.539 58.200 0.332 0.000 0.835 222 S CB 1.743 65.143 63.200 0.334 0.000 1.122 222 S HN 0.488 nan 8.310 nan 0.000 0.462 223 K N 2.173 122.496 120.400 -0.128 0.000 2.185 223 K HA 0.306 4.625 4.320 -0.002 0.000 0.271 223 K C 0.987 177.472 176.600 -0.192 0.000 1.013 223 K CA -0.489 55.513 56.287 -0.476 0.000 0.943 223 K CB 0.649 32.870 32.500 -0.465 0.000 0.998 223 K HN 0.509 nan 8.250 nan 0.000 0.468 224 I N 4.709 125.153 120.570 -0.210 0.000 2.113 224 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 224 I C -1.110 175.007 176.117 0.001 0.000 1.057 224 I CA 1.731 62.994 61.300 -0.062 0.000 1.314 224 I CB -0.817 37.140 38.000 -0.072 0.000 1.022 224 I HN 0.694 nan 8.210 nan 0.000 0.408 225 P HA -0.079 nan 4.420 nan 0.000 0.208 225 P C -0.551 176.920 177.300 0.286 0.000 1.200 225 P CA 1.869 65.015 63.100 0.076 0.000 0.924 225 P CB 0.051 31.657 31.700 -0.156 0.000 0.774 226 H N -5.180 113.868 119.070 -0.037 0.000 2.904 226 H HA 0.482 5.037 4.556 -0.002 0.000 0.290 226 H C -0.100 175.209 175.328 -0.031 0.000 1.437 226 H CA -0.657 55.374 56.048 -0.027 0.000 1.147 226 H CB -0.006 29.735 29.762 -0.035 0.000 1.824 226 H HN 0.491 nan 8.280 nan 0.000 0.505 227 G N 0.410 109.268 108.800 0.096 0.000 2.722 227 G HA2 0.068 4.026 3.960 -0.002 0.000 0.686 227 G HA3 0.068 4.026 3.960 -0.002 0.000 0.686 227 G C -0.931 173.974 174.900 0.009 0.000 1.282 227 G CA 0.391 45.505 45.100 0.024 0.000 0.817 227 G HN 1.150 nan 8.290 nan 0.000 0.605 228 D N -0.307 120.099 120.400 0.010 0.000 3.357 228 D HA -0.104 4.535 4.640 -0.002 0.000 0.238 228 D C -1.023 175.309 176.300 0.053 0.000 1.126 228 D CA 1.437 55.450 54.000 0.022 0.000 0.984 228 D CB -0.078 40.733 40.800 0.018 0.000 0.925 228 D HN 0.617 nan 8.370 nan 0.000 0.414 229 P HA 0.351 nan 4.420 nan 0.000 0.276 229 P C -0.638 176.713 177.300 0.084 0.000 1.252 229 P CA -0.330 62.821 63.100 0.084 0.000 0.802 229 P CB 1.138 32.862 31.700 0.040 0.000 1.035 230 Q N 0.178 120.045 119.800 0.112 0.000 2.284 230 Q HA 0.353 4.692 4.340 -0.002 0.000 0.269 230 Q C -1.228 174.815 176.000 0.072 0.000 1.026 230 Q CA -0.383 55.468 55.803 0.079 0.000 0.831 230 Q CB 1.601 30.388 28.738 0.081 0.000 1.322 230 Q HN 0.302 nan 8.270 nan 0.000 0.419 231 S N 2.792 118.515 115.700 0.039 0.000 2.533 231 S HA 0.274 4.743 4.470 -0.002 0.000 0.282 231 S C -0.524 174.047 174.600 -0.048 0.000 1.304 231 S CA -0.319 57.893 58.200 0.020 0.000 1.063 231 S CB 0.108 63.309 63.200 0.002 0.000 0.881 231 S HN 0.561 nan 8.310 nan 0.000 0.493 232 L N 5.251 126.420 121.223 -0.091 0.000 2.315 232 L HA 0.466 4.804 4.340 -0.002 0.000 0.278 232 L C -1.166 175.433 176.870 -0.452 0.000 1.088 232 L CA -0.056 54.628 54.840 -0.259 0.000 0.899 232 L CB -0.273 41.616 42.059 -0.283 0.000 1.277 232 L HN 0.474 nan 8.230 nan 0.000 0.431 233 D N 5.726 125.873 120.400 -0.423 0.000 2.340 233 D HA 0.572 5.210 4.640 -0.002 0.000 0.240 233 D C -2.416 173.553 176.300 -0.552 0.000 1.001 233 D CA -1.167 52.527 54.000 -0.510 0.000 0.888 233 D CB 1.052 41.670 40.800 -0.305 0.000 1.310 233 D HN 0.322 nan 8.370 nan 0.000 0.474 234 P HA 0.149 nan 4.420 nan 0.000 0.274 234 P C -2.556 174.629 177.300 -0.192 0.000 1.264 234 P CA -0.994 61.838 63.100 -0.446 0.000 0.795 234 P CB -0.569 30.632 31.700 -0.832 0.000 1.064 235 P HA 0.054 nan 4.420 nan 0.000 0.276 235 P C 0.122 177.428 177.300 0.010 0.000 1.243 235 P CA 0.448 63.570 63.100 0.036 0.000 0.768 235 P CB 0.416 32.190 31.700 0.123 0.000 0.856 236 E N -0.872 119.322 120.200 -0.010 0.000 4.071 236 E HA -0.117 4.232 4.350 -0.002 0.000 0.355 236 E C -0.052 176.532 176.600 -0.027 0.000 0.653 236 E CA 0.754 57.151 56.400 -0.004 0.000 1.298 236 E CB -1.966 27.750 29.700 0.027 0.000 1.712 236 E HN 0.339 nan 8.360 nan 0.000 0.416 237 V N 1.256 121.119 119.914 -0.085 0.000 2.532 237 V HA 0.426 4.545 4.120 -0.002 0.000 0.295 237 V C 1.022 177.040 176.094 -0.127 0.000 1.041 237 V CA 0.229 62.462 62.300 -0.112 0.000 0.926 237 V CB 1.822 33.504 31.823 -0.235 0.000 0.992 237 V HN 0.216 nan 8.190 nan 0.000 0.457 238 S N 2.694 118.351 115.700 -0.072 0.000 2.549 238 S HA 0.085 4.554 4.470 -0.002 0.000 0.260 238 S C 0.756 175.320 174.600 -0.060 0.000 1.217 238 S CA -0.447 57.719 58.200 -0.056 0.000 1.001 238 S CB 0.154 63.342 63.200 -0.020 0.000 1.059 238 S HN 0.895 nan 8.310 nan 0.000 0.537 239 N N 1.571 120.257 118.700 -0.024 0.000 2.349 239 N HA 0.076 4.815 4.740 -0.002 0.000 0.296 239 N C -0.837 174.746 175.510 0.121 0.000 1.304 239 N CA 0.287 53.344 53.050 0.012 0.000 1.051 239 N CB -0.693 37.774 38.487 -0.034 0.000 1.466 239 N HN 0.577 nan 8.380 nan 0.000 0.487 240 A N 3.697 126.581 122.820 0.107 0.000 2.401 240 A HA 0.405 4.724 4.320 -0.002 0.000 0.310 240 A C -0.091 177.543 177.584 0.082 0.000 1.075 240 A CA -0.829 51.301 52.037 0.156 0.000 0.746 240 A CB 1.299 20.312 19.000 0.022 0.000 1.277 240 A HN 0.532 nan 8.150 nan 0.000 0.425 241 K N 0.850 121.208 120.400 -0.069 0.000 2.414 241 K HA 0.363 4.681 4.320 -0.002 0.000 0.272 241 K C -0.838 175.760 176.600 -0.004 0.000 0.993 241 K CA 0.375 56.434 56.287 -0.379 0.000 0.964 241 K CB 0.365 32.581 32.500 -0.473 0.000 0.925 241 K HN 0.560 nan 8.250 nan 0.000 0.487 242 L N 2.323 123.555 121.223 0.015 0.000 2.342 242 L HA 0.212 4.551 4.340 -0.002 0.000 0.271 242 L C 1.144 178.146 176.870 0.219 0.000 1.008 242 L CA -0.592 54.350 54.840 0.170 0.000 0.818 242 L CB 1.783 43.894 42.059 0.086 0.000 1.296 242 L HN 0.634 nan 8.230 nan 0.000 0.427 243 Q N 1.078 121.011 119.800 0.222 0.000 2.389 243 Q HA 0.057 4.396 4.340 -0.002 0.000 0.204 243 Q C -0.925 175.276 176.000 0.336 0.000 0.944 243 Q CA 0.881 56.815 55.803 0.218 0.000 0.908 243 Q CB 0.538 29.369 28.738 0.154 0.000 1.002 243 Q HN 0.505 nan 8.270 nan 0.000 0.493 244 Y N -2.296 118.074 120.300 0.116 0.000 2.661 244 Y HA 0.438 4.986 4.550 -0.002 0.000 0.339 244 Y C -1.449 174.266 175.900 -0.308 0.000 1.186 244 Y CA -0.347 57.750 58.100 -0.005 0.000 1.137 244 Y CB 0.335 38.768 38.460 -0.045 0.000 1.354 244 Y HN -0.192 nan 8.280 nan 0.000 0.469 245 A N 2.763 124.605 122.820 -1.630 0.000 1.936 245 A HA 0.799 5.117 4.320 -0.002 0.000 0.197 245 A C 0.877 177.696 177.584 -1.276 0.000 2.189 245 A CA 0.063 51.280 52.037 -1.366 0.000 1.491 245 A CB -0.722 17.242 19.000 -1.726 0.000 1.021 245 A HN 2.273 nan 8.150 nan 0.000 0.537 246 G N -1.697 106.505 108.800 -0.997 0.000 2.915 246 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.686 246 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.686 246 G C -0.413 174.331 174.900 -0.261 0.000 1.414 246 G CA 0.033 44.846 45.100 -0.479 0.000 1.053 246 G HN 0.779 nan 8.290 nan 0.000 0.598 247 W N 1.054 122.340 121.300 -0.023 0.000 2.283 247 W HA 0.565 5.224 4.660 -0.002 0.000 0.341 247 W C 1.192 177.524 176.519 -0.311 0.000 1.206 247 W CA 0.093 57.384 57.345 -0.090 0.000 1.294 247 W CB 1.074 30.479 29.460 -0.091 0.000 1.154 247 W HN 0.896 nan 8.180 nan 0.000 0.613 248 G N 1.162 109.797 108.800 -0.274 0.000 2.535 248 G HA2 0.273 4.231 3.960 -0.002 0.000 0.282 248 G HA3 0.273 4.231 3.960 -0.002 0.000 0.282 248 G C -2.115 172.338 174.900 -0.745 0.000 1.350 248 G CA -0.790 43.454 45.100 -1.427 0.000 1.039 248 G HN 0.253 nan 8.290 nan 0.000 0.509 249 P HA 0.115 nan 4.420 nan 0.000 0.215 249 P C 0.379 177.596 177.300 -0.138 0.000 1.160 249 P CA 0.999 63.941 63.100 -0.264 0.000 0.869 249 P CB 0.305 31.913 31.700 -0.154 0.000 0.782 250 K N -0.939 119.397 120.400 -0.107 0.000 2.221 250 K HA 0.495 4.814 4.320 -0.002 0.000 0.243 250 K C 0.841 177.423 176.600 -0.030 0.000 0.968 250 K CA -0.251 56.010 56.287 -0.043 0.000 0.846 250 K CB 1.268 33.766 32.500 -0.002 0.000 1.141 250 K HN 0.068 nan 8.250 nan 0.000 0.434 251 G N 1.693 110.480 108.800 -0.023 0.000 2.601 251 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.306 251 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.306 251 G C 0.099 174.951 174.900 -0.079 0.000 1.172 251 G CA 0.867 45.958 45.100 -0.014 0.000 0.966 251 G HN 0.759 nan 8.290 nan 0.000 0.542 252 Q N 0.095 119.876 119.800 -0.031 0.000 1.986 252 Q HA 0.309 4.648 4.340 -0.002 0.000 0.225 252 Q C 0.420 176.559 176.000 0.231 0.000 0.836 252 Q CA 0.501 56.249 55.803 -0.091 0.000 1.008 252 Q CB -0.177 28.468 28.738 -0.156 0.000 1.253 252 Q HN 0.976 nan 8.270 nan 0.000 0.415 253 Q N 1.335 121.249 119.800 0.189 0.000 2.421 253 Q HA 0.488 4.827 4.340 -0.002 0.000 0.255 253 Q C -0.275 175.935 176.000 0.350 0.000 1.013 253 Q CA -0.437 55.511 55.803 0.242 0.000 0.895 253 Q CB 0.805 29.756 28.738 0.355 0.000 1.271 253 Q HN 0.364 nan 8.270 nan 0.000 0.460 254 L N -1.220 120.201 121.223 0.329 0.000 2.710 254 L HA 0.723 5.062 4.340 -0.002 0.000 0.260 254 L C -1.260 175.814 176.870 0.341 0.000 0.993 254 L CA -1.146 53.869 54.840 0.291 0.000 0.877 254 L CB 1.139 43.098 42.059 -0.168 0.000 1.461 254 L HN 0.903 nan 8.230 nan 0.000 0.413 255 I N -0.989 119.765 120.570 0.307 0.000 3.042 255 I HA 0.989 5.158 4.170 -0.002 0.000 0.310 255 I C -1.432 174.672 176.117 -0.021 0.000 1.117 255 I CA -0.801 60.542 61.300 0.072 0.000 1.003 255 I CB 2.531 40.527 38.000 -0.006 0.000 1.228 255 I HN 0.826 nan 8.210 nan 0.000 0.443 256 F N 1.709 121.632 119.950 -0.045 0.000 2.641 256 F HA 0.761 5.287 4.527 -0.002 0.000 0.308 256 F C -1.835 173.983 175.800 0.029 0.000 1.105 256 F CA -1.346 56.575 58.000 -0.132 0.000 0.964 256 F CB 0.865 39.691 39.000 -0.291 0.000 1.294 256 F HN 0.316 nan 8.300 nan 0.000 0.442 257 I N 3.526 124.301 120.570 0.341 0.000 2.354 257 I HA 0.462 4.631 4.170 -0.002 0.000 0.292 257 I C -1.437 174.917 176.117 0.394 0.000 0.989 257 I CA -0.667 60.821 61.300 0.313 0.000 1.188 257 I CB 1.709 39.813 38.000 0.174 0.000 1.342 257 I HN 0.633 nan 8.210 nan 0.000 0.457 258 F N 6.184 126.277 119.950 0.239 0.000 2.529 258 F HA 0.268 4.794 4.527 -0.002 0.000 0.320 258 F C 0.438 176.329 175.800 0.152 0.000 1.118 258 F CA -1.014 57.066 58.000 0.132 0.000 0.915 258 F CB 1.127 40.125 39.000 -0.003 0.000 1.161 258 F HN 0.722 nan 8.300 nan 0.000 0.445 259 E N 3.726 123.614 120.200 -0.520 0.000 2.165 259 E HA -0.390 3.959 4.350 -0.002 0.000 0.203 259 E C -0.348 176.156 176.600 -0.160 0.000 1.335 259 E CA 0.890 57.043 56.400 -0.413 0.000 0.708 259 E CB -1.969 27.387 29.700 -0.573 0.000 1.105 259 E HN 0.804 nan 8.360 nan 0.000 0.346 260 N N -0.235 118.413 118.700 -0.088 0.000 2.725 260 N HA -0.158 4.580 4.740 -0.002 0.000 0.249 260 N C -1.247 174.251 175.510 -0.021 0.000 1.103 260 N CA 1.529 54.545 53.050 -0.056 0.000 0.707 260 N CB -1.054 37.337 38.487 -0.160 0.000 1.043 260 N HN 0.603 nan 8.380 nan 0.000 0.553 261 N N 0.168 118.900 118.700 0.054 0.000 2.240 261 N HA 0.498 5.237 4.740 -0.002 0.000 0.302 261 N C -0.096 175.421 175.510 0.013 0.000 1.106 261 N CA -0.437 52.606 53.050 -0.011 0.000 0.778 261 N CB 1.461 39.949 38.487 0.002 0.000 1.431 261 N HN 0.058 nan 8.380 nan 0.000 0.479 262 I N 2.275 122.709 120.570 -0.227 0.000 2.315 262 I HA 0.274 4.443 4.170 -0.002 0.000 0.291 262 I C -0.719 175.174 176.117 -0.373 0.000 1.006 262 I CA -0.526 60.619 61.300 -0.258 0.000 1.265 262 I CB 0.369 38.100 38.000 -0.448 0.000 1.387 262 I HN 0.273 nan 8.210 nan 0.000 0.475 263 Y N 5.698 125.719 120.300 -0.465 0.000 2.446 263 Y HA 0.464 5.013 4.550 -0.002 0.000 0.338 263 Y C -0.483 175.091 175.900 -0.543 0.000 1.055 263 Y CA -0.701 57.040 58.100 -0.598 0.000 1.101 263 Y CB 1.431 39.236 38.460 -1.091 0.000 1.221 263 Y HN 0.379 nan 8.280 nan 0.000 0.460 264 Y N 1.469 121.580 120.300 -0.315 0.000 2.462 264 Y HA 0.676 5.224 4.550 -0.002 0.000 0.346 264 Y C -1.347 174.505 175.900 -0.082 0.000 0.976 264 Y CA -1.807 56.177 58.100 -0.193 0.000 1.044 264 Y CB 1.489 39.864 38.460 -0.141 0.000 1.230 264 Y HN 0.697 nan 8.280 nan 0.000 0.455 265 C N 5.625 124.484 119.300 -0.735 0.000 2.442 265 C HA 0.664 5.122 4.460 -0.002 0.000 0.335 265 C C 1.106 175.639 174.990 -0.761 0.000 1.134 265 C CA -0.072 58.600 59.018 -0.577 0.000 1.344 265 C CB 0.278 27.892 27.740 -0.210 0.000 1.956 265 C HN 1.071 nan 8.230 nan 0.000 0.438 266 A N 1.819 124.219 122.820 -0.700 0.000 1.843 266 A HA -0.008 4.311 4.320 -0.002 0.000 0.213 266 A C 0.824 178.401 177.584 -0.012 0.000 1.202 266 A CA 1.380 53.249 52.037 -0.280 0.000 0.607 266 A CB -0.504 18.480 19.000 -0.027 0.000 0.847 266 A HN 0.904 nan 8.150 nan 0.000 0.445 267 H N -1.527 117.482 119.070 -0.101 0.000 2.481 267 H HA 0.463 5.017 4.556 -0.002 0.000 0.339 267 H C 0.983 176.263 175.328 -0.081 0.000 1.131 267 H CA -0.072 55.943 56.048 -0.056 0.000 1.301 267 H CB 1.338 31.081 29.762 -0.032 0.000 1.476 267 H HN -0.107 nan 8.280 nan 0.000 0.529 268 V N 3.640 123.199 119.914 -0.592 0.000 2.392 268 V HA -0.187 3.932 4.120 -0.002 0.000 0.249 268 V C 2.147 177.992 176.094 -0.415 0.000 1.059 268 V CA 2.549 64.531 62.300 -0.530 0.000 1.051 268 V CB -0.786 30.505 31.823 -0.886 0.000 0.658 268 V HN 1.016 nan 8.190 nan 0.000 0.455 269 G N -0.843 107.628 108.800 -0.547 0.000 2.464 269 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.217 269 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.217 269 G C 0.855 175.748 174.900 -0.011 0.000 1.138 269 G CA 0.068 45.073 45.100 -0.158 0.000 0.793 269 G HN 0.454 nan 8.290 nan 0.000 0.539 270 K N 1.221 121.647 120.400 0.043 0.000 2.559 270 K HA 0.045 4.364 4.320 -0.002 0.000 0.279 270 K C 0.803 177.407 176.600 0.007 0.000 0.967 270 K CA 0.052 56.373 56.287 0.058 0.000 1.000 270 K CB 0.236 32.766 32.500 0.051 0.000 0.890 270 K HN 0.486 nan 8.250 nan 0.000 0.501 271 Q N 2.497 122.309 119.800 0.021 0.000 2.259 271 Q HA 0.510 4.848 4.340 -0.002 0.000 0.246 271 Q C -0.574 175.444 176.000 0.031 0.000 0.920 271 Q CA -0.762 55.059 55.803 0.030 0.000 0.895 271 Q CB 1.428 30.189 28.738 0.039 0.000 1.220 271 Q HN 0.587 nan 8.270 nan 0.000 0.439 272 A N 3.484 126.350 122.820 0.078 0.000 2.466 272 A HA 0.374 4.693 4.320 -0.002 0.000 0.238 272 A C -0.306 177.335 177.584 0.095 0.000 1.074 272 A CA -0.166 51.922 52.037 0.086 0.000 0.774 272 A CB 0.088 19.227 19.000 0.231 0.000 1.015 272 A HN 0.685 nan 8.150 nan 0.000 0.498 273 I N 1.190 121.784 120.570 0.041 0.000 2.498 273 I HA 0.332 4.501 4.170 -0.002 0.000 0.290 273 I C 0.430 176.465 176.117 -0.137 0.000 1.032 273 I CA -0.422 60.879 61.300 0.002 0.000 1.073 273 I CB 1.649 39.659 38.000 0.016 0.000 1.251 273 I HN 0.795 nan 8.210 nan 0.000 0.426 274 R N 4.458 124.791 120.500 -0.278 0.000 2.441 274 R HA 0.266 4.604 4.340 -0.002 0.000 0.300 274 R C 0.721 176.785 176.300 -0.393 0.000 1.284 274 R CA -0.120 55.593 56.100 -0.646 0.000 1.069 274 R CB 0.419 30.314 30.300 -0.674 0.000 1.087 274 R HN 0.557 nan 8.270 nan 0.000 0.519 275 V N 3.274 122.974 119.914 -0.356 0.000 2.343 275 V HA -0.113 4.006 4.120 -0.002 0.000 0.247 275 V C 0.884 176.800 176.094 -0.296 0.000 1.051 275 V CA 1.306 63.442 62.300 -0.273 0.000 1.036 275 V CB -0.099 31.555 31.823 -0.281 0.000 0.654 275 V HN 0.425 nan 8.190 nan 0.000 0.451 276 V N 0.014 119.703 119.914 -0.376 0.000 2.588 276 V HA 0.605 4.724 4.120 -0.002 0.000 0.304 276 V C 0.323 176.244 176.094 -0.289 0.000 1.042 276 V CA 0.411 62.514 62.300 -0.328 0.000 0.877 276 V CB 2.273 33.811 31.823 -0.475 0.000 0.996 276 V HN 0.410 nan 8.190 nan 0.000 0.425 277 S N 1.389 116.970 115.700 -0.199 0.000 2.937 277 S HA 0.027 4.496 4.470 -0.002 0.000 0.252 277 S C 0.950 175.493 174.600 -0.094 0.000 1.022 277 S CA 0.356 58.462 58.200 -0.156 0.000 1.079 277 S CB 0.161 63.275 63.200 -0.144 0.000 1.035 277 S HN 1.067 nan 8.310 nan 0.000 0.594 278 T N -0.590 113.913 114.554 -0.084 0.000 3.194 278 T HA 0.312 4.660 4.350 -0.002 0.000 0.251 278 T C 0.982 175.657 174.700 -0.041 0.000 1.132 278 T CA 0.211 62.281 62.100 -0.051 0.000 1.028 278 T CB -0.459 68.385 68.868 -0.039 0.000 0.976 278 T HN 0.451 nan 8.240 nan 0.000 0.535 279 G N 0.999 109.767 108.800 -0.054 0.000 2.441 279 G HA2 0.410 4.369 3.960 -0.002 0.000 0.243 279 G HA3 0.410 4.369 3.960 -0.002 0.000 0.243 279 G C -0.701 174.153 174.900 -0.077 0.000 1.281 279 G CA -0.741 44.320 45.100 -0.064 0.000 0.854 279 G HN 0.513 nan 8.290 nan 0.000 0.560 280 K N 2.159 122.492 120.400 -0.111 0.000 2.668 280 K HA 0.134 4.453 4.320 -0.002 0.000 0.246 280 K C -0.287 176.210 176.600 -0.172 0.000 0.976 280 K CA -0.635 55.589 56.287 -0.105 0.000 0.902 280 K CB 0.921 33.385 32.500 -0.060 0.000 1.172 280 K HN 0.410 nan 8.250 nan 0.000 0.452 281 E N 1.949 122.047 120.200 -0.170 0.000 3.131 281 E HA -0.150 4.198 4.350 -0.002 0.000 0.258 281 E C 0.982 177.490 176.600 -0.152 0.000 0.901 281 E CA 2.014 58.300 56.400 -0.190 0.000 0.964 281 E CB 0.258 29.884 29.700 -0.124 0.000 0.903 281 E HN 0.984 nan 8.360 nan 0.000 0.537 282 G N 2.042 110.683 108.800 -0.264 0.000 2.189 282 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.267 282 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.267 282 G C 0.852 175.868 174.900 0.194 0.000 0.975 282 G CA 0.540 45.656 45.100 0.027 0.000 0.644 282 G HN 0.428 nan 8.290 nan 0.000 0.537 283 V N -0.482 119.406 119.914 -0.043 0.000 3.137 283 V HA 0.417 4.535 4.120 -0.002 0.000 0.236 283 V C 0.706 176.814 176.094 0.023 0.000 1.260 283 V CA 0.697 63.025 62.300 0.047 0.000 1.244 283 V CB 0.517 32.366 31.823 0.044 0.000 1.016 283 V HN 0.232 nan 8.190 nan 0.000 0.477 284 I N 1.514 122.029 120.570 -0.092 0.000 2.437 284 I HA 0.432 4.601 4.170 -0.002 0.000 0.279 284 I C -1.283 174.798 176.117 -0.059 0.000 1.028 284 I CA -0.705 60.591 61.300 -0.007 0.000 1.142 284 I CB 0.601 38.591 38.000 -0.017 0.000 1.266 284 I HN 0.179 nan 8.210 nan 0.000 0.461 285 Y N 5.072 125.391 120.300 0.031 0.000 2.342 285 Y HA 0.452 5.001 4.550 -0.003 0.000 0.334 285 Y C 0.635 176.568 175.900 0.055 0.000 1.067 285 Y CA -0.883 57.245 58.100 0.047 0.000 1.128 285 Y CB 1.209 39.707 38.460 0.064 0.000 1.200 285 Y HN 0.509 nan 8.280 nan 0.000 0.464 286 N N 0.714 119.535 118.700 0.203 0.000 2.454 286 N HA 0.501 5.240 4.740 -0.002 0.000 0.291 286 N C 0.250 175.838 175.510 0.130 0.000 1.079 286 N CA -0.489 52.696 53.050 0.225 0.000 0.893 286 N CB 2.317 40.970 38.487 0.278 0.000 1.512 286 N HN 0.810 nan 8.380 nan 0.000 0.497 287 G N 1.224 110.118 108.800 0.157 0.000 2.259 287 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.217 287 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.217 287 G C -0.389 174.531 174.900 0.032 0.000 1.001 287 G CA -0.128 44.995 45.100 0.038 0.000 0.627 287 G HN 0.480 nan 8.290 nan 0.000 0.501 288 L N 1.024 122.296 121.223 0.081 0.000 2.371 288 L HA 0.691 5.030 4.340 -0.002 0.000 0.262 288 L C 0.357 177.325 176.870 0.164 0.000 1.006 288 L CA -1.036 53.864 54.840 0.100 0.000 0.818 288 L CB 2.213 44.331 42.059 0.099 0.000 1.354 288 L HN 0.121 nan 8.230 nan 0.000 0.415 289 S N 0.161 115.992 115.700 0.218 0.000 2.614 289 S HA 0.194 4.663 4.470 -0.002 0.000 0.265 289 S C -0.593 173.938 174.600 -0.115 0.000 1.303 289 S CA -0.797 57.461 58.200 0.096 0.000 1.000 289 S CB 0.847 64.136 63.200 0.148 0.000 0.935 289 S HN 0.706 nan 8.310 nan 0.000 0.551 290 D N -0.633 119.562 120.400 -0.342 0.000 2.529 290 D HA 0.057 4.696 4.640 -0.002 0.000 0.273 290 D C 0.946 177.167 176.300 -0.133 0.000 1.197 290 D CA -0.783 52.830 54.000 -0.646 0.000 1.070 290 D CB 0.279 40.731 40.800 -0.579 0.000 1.134 290 D HN 0.560 nan 8.370 nan 0.000 0.590 291 W N 0.273 121.527 121.300 -0.077 0.000 2.304 291 W HA -0.246 4.414 4.660 -0.001 0.000 0.328 291 W C 2.257 178.758 176.519 -0.030 0.000 1.242 291 W CA 1.997 59.357 57.345 0.025 0.000 1.243 291 W CB -0.819 28.766 29.460 0.208 0.000 1.170 291 W HN 0.377 nan 8.180 nan 0.000 0.460 292 L N -0.091 121.161 121.223 0.048 0.000 2.051 292 L HA -0.293 4.046 4.340 -0.002 0.000 0.214 292 L C 2.310 178.974 176.870 -0.344 0.000 1.076 292 L CA 2.110 56.797 54.840 -0.254 0.000 0.758 292 L CB -1.434 40.651 42.059 0.044 0.000 0.890 292 L HN 0.171 nan 8.230 nan 0.000 0.433 293 Y N -0.198 119.937 120.300 -0.275 0.000 2.293 293 Y HA -0.199 4.349 4.550 -0.003 0.000 0.291 293 Y C 2.672 178.421 175.900 -0.252 0.000 1.137 293 Y CA 1.726 59.691 58.100 -0.225 0.000 1.202 293 Y CB -0.213 38.176 38.460 -0.118 0.000 0.990 293 Y HN 0.458 nan 8.280 nan 0.000 0.537 294 E N -0.187 119.890 120.200 -0.205 0.000 2.051 294 E HA -0.193 4.156 4.350 -0.002 0.000 0.189 294 E C 1.885 178.272 176.600 -0.354 0.000 0.979 294 E CA 1.130 57.382 56.400 -0.247 0.000 0.803 294 E CB 0.062 29.559 29.700 -0.338 0.000 0.761 294 E HN 0.253 nan 8.360 nan 0.000 0.451 295 E N 0.028 119.844 120.200 -0.641 0.000 2.112 295 E HA -0.107 4.242 4.350 -0.002 0.000 0.190 295 E C 1.515 177.833 176.600 -0.470 0.000 0.979 295 E CA 1.171 57.189 56.400 -0.637 0.000 0.814 295 E CB 0.250 29.209 29.700 -1.236 0.000 0.762 295 E HN 0.147 nan 8.360 nan 0.000 0.460 296 E N -1.220 118.651 120.200 -0.548 0.000 2.279 296 E HA 0.125 4.473 4.350 -0.002 0.000 0.199 296 E C 1.741 178.104 176.600 -0.395 0.000 0.893 296 E CA 0.735 56.896 56.400 -0.398 0.000 0.978 296 E CB -0.015 29.434 29.700 -0.417 0.000 0.964 296 E HN 0.291 nan 8.360 nan 0.000 0.486 297 I N -1.221 119.020 120.570 -0.549 0.000 2.585 297 I HA 0.145 4.314 4.170 -0.002 0.000 0.254 297 I C 1.540 177.408 176.117 -0.415 0.000 1.129 297 I CA 1.226 62.158 61.300 -0.613 0.000 1.455 297 I CB -0.001 37.361 38.000 -1.062 0.000 1.111 297 I HN 0.072 nan 8.210 nan 0.000 0.433 298 L N 0.004 121.036 121.223 -0.317 0.000 2.515 298 L HA 0.250 4.589 4.340 -0.002 0.000 0.223 298 L C 0.590 177.427 176.870 -0.055 0.000 1.079 298 L CA 0.066 54.840 54.840 -0.110 0.000 0.857 298 L CB 0.018 42.112 42.059 0.058 0.000 1.050 298 L HN 0.157 nan 8.230 nan 0.000 0.476 299 K N 1.169 121.512 120.400 -0.096 0.000 3.160 299 K HA -0.137 4.182 4.320 -0.002 0.000 0.280 299 K C -0.386 176.225 176.600 0.018 0.000 1.154 299 K CA 0.998 57.256 56.287 -0.049 0.000 0.822 299 K CB -2.389 30.094 32.500 -0.029 0.000 1.239 299 K HN 0.475 nan 8.250 nan 0.000 0.489 300 T N -3.397 111.181 114.554 0.039 0.000 2.840 300 T HA 0.291 4.640 4.350 -0.002 0.000 0.317 300 T C 0.482 175.274 174.700 0.154 0.000 1.401 300 T CA -0.781 61.385 62.100 0.110 0.000 1.028 300 T CB 1.790 70.731 68.868 0.121 0.000 1.317 300 T HN 0.263 nan 8.240 nan 0.000 0.495 301 H N 0.055 119.204 119.070 0.131 0.000 2.520 301 H HA 0.341 4.895 4.556 -0.002 0.000 0.279 301 H C 0.879 176.262 175.328 0.091 0.000 0.990 301 H CA -0.152 55.983 56.048 0.145 0.000 1.288 301 H CB 0.307 30.213 29.762 0.239 0.000 1.446 301 H HN 0.410 nan 8.280 nan 0.000 0.538 302 I N 1.715 122.375 120.570 0.150 0.000 2.471 302 I HA 0.186 4.355 4.170 -0.002 0.000 0.286 302 I C -0.350 175.577 176.117 -0.317 0.000 1.079 302 I CA 0.305 61.465 61.300 -0.232 0.000 1.398 302 I CB 0.618 38.352 38.000 -0.444 0.000 1.403 302 I HN 0.145 nan 8.210 nan 0.000 0.530 303 A N 8.220 130.778 122.820 -0.436 0.000 2.959 303 A HA 0.375 4.694 4.320 -0.002 0.000 0.280 303 A C -0.350 176.572 177.584 -1.104 0.000 0.953 303 A CA -0.497 51.189 52.037 -0.586 0.000 1.047 303 A CB -0.325 18.612 19.000 -0.105 0.000 1.147 303 A HN 0.889 nan 8.150 nan 0.000 0.489 304 H N -2.606 115.556 119.070 -1.513 0.000 2.961 304 H HA 0.650 5.204 4.556 -0.002 0.000 0.371 304 H C -1.929 172.696 175.328 -1.172 0.000 1.190 304 H CA -1.405 53.973 56.048 -1.116 0.000 1.138 304 H CB 1.153 30.614 29.762 -0.502 0.000 1.816 304 H HN 0.370 nan 8.280 nan 0.000 0.551 305 W N 1.519 122.961 121.300 0.236 0.000 3.211 305 W HA 0.143 4.801 4.660 -0.002 0.000 0.335 305 W C -1.738 175.107 176.519 0.544 0.000 1.113 305 W CA -1.044 56.523 57.345 0.371 0.000 1.235 305 W CB 1.375 31.043 29.460 0.347 0.000 1.365 305 W HN 0.542 nan 8.180 nan 0.000 0.476 306 W N 2.127 123.691 121.300 0.441 0.000 2.251 306 W HA 0.344 5.002 4.660 -0.002 0.000 0.329 306 W C 1.136 177.447 176.519 -0.346 0.000 1.234 306 W CA 0.020 57.445 57.345 0.134 0.000 1.228 306 W CB 0.584 30.092 29.460 0.080 0.000 1.135 306 W HN 0.170 nan 8.180 nan 0.000 0.576 307 S N 2.061 117.358 115.700 -0.673 0.000 2.584 307 S HA 0.160 4.628 4.470 -0.002 0.000 0.270 307 S C -1.788 172.520 174.600 -0.487 0.000 1.346 307 S CA -0.872 56.438 58.200 -1.483 0.000 1.018 307 S CB 0.993 63.405 63.200 -1.312 0.000 0.899 307 S HN 0.287 nan 8.310 nan 0.000 0.542 308 P HA -0.110 nan 4.420 nan 0.000 0.216 308 P C 0.636 177.893 177.300 -0.072 0.000 1.150 308 P CA 1.456 64.496 63.100 -0.100 0.000 0.837 308 P CB -0.156 31.521 31.700 -0.039 0.000 0.786 309 D N -2.015 118.326 120.400 -0.098 0.000 2.328 309 D HA 0.111 4.750 4.640 -0.002 0.000 0.226 309 D C 1.219 177.511 176.300 -0.013 0.000 1.066 309 D CA 0.239 54.213 54.000 -0.044 0.000 0.861 309 D CB -1.260 39.517 40.800 -0.037 0.000 0.912 309 D HN 0.135 nan 8.370 nan 0.000 0.521 310 G N -0.062 108.739 108.800 0.002 0.000 2.258 310 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.274 310 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.274 310 G C 0.861 175.838 174.900 0.129 0.000 1.021 310 G CA 1.058 46.242 45.100 0.140 0.000 0.798 310 G HN 0.421 nan 8.290 nan 0.000 0.507 311 T N -1.253 113.307 114.554 0.010 0.000 3.034 311 T HA 0.256 4.605 4.350 -0.002 0.000 0.248 311 T C 1.231 175.903 174.700 -0.046 0.000 1.040 311 T CA 0.595 62.692 62.100 -0.005 0.000 1.107 311 T CB 0.592 69.449 68.868 -0.018 0.000 0.932 311 T HN 0.467 nan 8.240 nan 0.000 0.474 312 R N 0.536 120.971 120.500 -0.109 0.000 2.740 312 R HA 0.680 5.018 4.340 -0.002 0.000 0.282 312 R C -1.806 174.455 176.300 -0.064 0.000 0.969 312 R CA -0.869 55.190 56.100 -0.069 0.000 0.918 312 R CB 2.067 32.364 30.300 -0.004 0.000 1.175 312 R HN 0.047 nan 8.270 nan 0.000 0.464 313 L N 1.697 122.937 121.223 0.028 0.000 2.376 313 L HA 0.615 4.953 4.340 -0.002 0.000 0.275 313 L C -1.073 175.999 176.870 0.336 0.000 0.987 313 L CA -0.234 54.620 54.840 0.024 0.000 0.828 313 L CB 1.802 43.633 42.059 -0.379 0.000 1.249 313 L HN 0.794 nan 8.230 nan 0.000 0.409 314 A N 4.564 127.730 122.820 0.575 0.000 2.306 314 A HA 0.773 5.092 4.320 -0.002 0.000 0.314 314 A C -1.564 176.356 177.584 0.560 0.000 1.164 314 A CA -0.273 52.091 52.037 0.544 0.000 0.822 314 A CB 0.613 19.893 19.000 0.468 0.000 1.130 314 A HN 0.885 nan 8.150 nan 0.000 0.496 315 Y N -0.961 119.514 120.300 0.292 0.000 2.519 315 Y HA 0.708 5.257 4.550 -0.002 0.000 0.336 315 Y C -0.266 175.777 175.900 0.238 0.000 1.089 315 Y CA -1.041 57.158 58.100 0.166 0.000 1.025 315 Y CB 0.690 39.157 38.460 0.013 0.000 1.318 315 Y HN 0.914 nan 8.280 nan 0.000 0.452 316 A N 2.284 125.231 122.820 0.212 0.000 2.340 316 A HA 0.833 5.152 4.320 -0.002 0.000 0.268 316 A C -0.320 177.346 177.584 0.137 0.000 1.100 316 A CA -0.191 51.924 52.037 0.129 0.000 0.803 316 A CB 0.045 19.157 19.000 0.186 0.000 1.043 316 A HN 1.634 nan 8.150 nan 0.000 0.488 317 A N 2.655 125.529 122.820 0.090 0.000 2.323 317 A HA 0.631 4.949 4.320 -0.002 0.000 0.305 317 A C -0.526 177.091 177.584 0.055 0.000 1.275 317 A CA -0.310 51.829 52.037 0.169 0.000 0.804 317 A CB 0.146 19.318 19.000 0.287 0.000 1.152 317 A HN 0.701 nan 8.150 nan 0.000 0.487 318 I N 2.579 123.169 120.570 0.034 0.000 2.336 318 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 318 I C -0.149 176.000 176.117 0.054 0.000 0.991 318 I CA -0.628 60.634 61.300 -0.062 0.000 1.227 318 I CB 1.628 39.497 38.000 -0.218 0.000 1.366 318 I HN 0.610 nan 8.210 nan 0.000 0.466 319 N N 5.519 124.224 118.700 0.007 0.000 2.511 319 N HA 0.189 4.928 4.740 -0.002 0.000 0.249 319 N C -0.283 175.215 175.510 -0.021 0.000 0.971 319 N CA -0.264 52.797 53.050 0.018 0.000 0.938 319 N CB 1.139 39.630 38.487 0.006 0.000 1.131 319 N HN 0.453 nan 8.380 nan 0.000 0.505 320 D N 1.133 121.506 120.400 -0.045 0.000 2.340 320 D HA -0.037 4.601 4.640 -0.002 0.000 0.217 320 D C 1.496 177.559 176.300 -0.396 0.000 1.081 320 D CA 0.144 54.023 54.000 -0.202 0.000 0.842 320 D CB 0.351 41.016 40.800 -0.224 0.000 0.934 320 D HN 0.546 nan 8.370 nan 0.000 0.511 321 S N 1.110 116.687 115.700 -0.205 0.000 2.381 321 S HA -0.235 4.234 4.470 -0.002 0.000 0.230 321 S C 1.601 176.164 174.600 -0.061 0.000 1.052 321 S CA 1.288 59.414 58.200 -0.122 0.000 1.068 321 S CB 0.059 63.234 63.200 -0.041 0.000 0.918 321 S HN 0.277 nan 8.310 nan 0.000 0.448 322 R N 0.159 120.635 120.500 -0.041 0.000 2.427 322 R HA 0.289 4.628 4.340 -0.002 0.000 0.262 322 R C -0.454 175.867 176.300 0.036 0.000 0.943 322 R CA -0.190 55.915 56.100 0.009 0.000 1.081 322 R CB 0.526 30.829 30.300 0.004 0.000 1.166 322 R HN 0.240 nan 8.270 nan 0.000 0.534 323 V N 2.862 122.796 119.914 0.033 0.000 2.546 323 V HA 0.183 4.302 4.120 -0.002 0.000 0.284 323 V C -2.006 174.238 176.094 0.250 0.000 1.050 323 V CA -2.099 60.272 62.300 0.119 0.000 0.981 323 V CB 1.366 33.255 31.823 0.111 0.000 0.990 323 V HN -0.019 nan 8.190 nan 0.000 0.474 324 P HA 0.174 nan 4.420 nan 0.000 0.268 324 P C -0.518 176.839 177.300 0.095 0.000 1.208 324 P CA 0.039 63.210 63.100 0.119 0.000 0.777 324 P CB 0.517 32.264 31.700 0.079 0.000 0.875 325 I N 2.455 123.007 120.570 -0.030 0.000 2.362 325 I HA 0.471 4.640 4.170 -0.002 0.000 0.289 325 I C -0.579 175.418 176.117 -0.200 0.000 0.994 325 I CA -1.234 59.941 61.300 -0.210 0.000 1.158 325 I CB 1.012 38.820 38.000 -0.319 0.000 1.315 325 I HN 0.191 nan 8.210 nan 0.000 0.451 326 M N 7.434 126.848 119.600 -0.309 0.000 2.216 326 M HA 0.366 4.844 4.480 -0.002 0.000 0.356 326 M C -0.834 175.337 176.300 -0.215 0.000 1.205 326 M CA 0.502 55.601 55.300 -0.334 0.000 1.122 326 M CB 0.790 33.041 32.600 -0.582 0.000 1.571 326 M HN 0.541 nan 8.290 nan 0.000 0.464 327 E N 3.851 123.951 120.200 -0.167 0.000 2.197 327 E HA 0.407 4.756 4.350 -0.002 0.000 0.281 327 E C -1.470 175.074 176.600 -0.092 0.000 0.995 327 E CA -0.717 55.629 56.400 -0.089 0.000 0.808 327 E CB 1.248 30.895 29.700 -0.088 0.000 1.093 327 E HN 0.486 nan 8.360 nan 0.000 0.394 328 L N 5.710 126.913 121.223 -0.032 0.000 2.282 328 L HA 0.320 4.658 4.340 -0.002 0.000 0.288 328 L C -2.171 174.651 176.870 -0.079 0.000 1.033 328 L CA -2.293 52.520 54.840 -0.046 0.000 0.807 328 L CB 0.932 42.981 42.059 -0.017 0.000 1.209 328 L HN 0.368 nan 8.230 nan 0.000 0.423 329 P HA 0.131 nan 4.420 nan 0.000 0.271 329 P C -0.824 176.323 177.300 -0.254 0.000 1.216 329 P CA -0.184 62.790 63.100 -0.210 0.000 0.771 329 P CB 0.863 32.488 31.700 -0.125 0.000 0.864 330 T N 3.159 117.459 114.554 -0.423 0.000 2.876 330 T HA 0.424 4.772 4.350 -0.002 0.000 0.289 330 T C -0.392 174.032 174.700 -0.461 0.000 1.014 330 T CA 0.071 62.003 62.100 -0.280 0.000 0.986 330 T CB 0.902 69.680 68.868 -0.149 0.000 1.021 330 T HN 0.282 nan 8.240 nan 0.000 0.458 331 Y N 0.014 120.269 120.300 -0.075 0.000 2.767 331 Y HA 0.280 4.828 4.550 -0.002 0.000 0.254 331 Y C 1.760 177.617 175.900 -0.073 0.000 1.133 331 Y CA -0.544 57.509 58.100 -0.078 0.000 1.225 331 Y CB 0.831 39.232 38.460 -0.097 0.000 1.312 331 Y HN 0.605 nan 8.280 nan 0.000 0.560 332 T N -2.039 112.552 114.554 0.063 0.000 3.010 332 T HA 0.155 4.504 4.350 -0.002 0.000 0.253 332 T C 1.945 176.646 174.700 0.002 0.000 0.939 332 T CA 0.526 62.640 62.100 0.023 0.000 0.910 332 T CB 0.038 68.912 68.868 0.009 0.000 1.226 332 T HN 0.380 nan 8.240 nan 0.000 0.508 333 G N 2.929 111.728 108.800 -0.003 0.000 2.768 333 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.181 333 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.181 333 G C 0.984 175.887 174.900 0.005 0.000 1.477 333 G CA 1.063 46.161 45.100 -0.002 0.000 0.826 333 G HN 0.618 nan 8.290 nan 0.000 0.600 334 S N -0.475 115.235 115.700 0.016 0.000 2.625 334 S HA 0.294 4.763 4.470 -0.002 0.000 0.262 334 S C 1.451 176.068 174.600 0.029 0.000 1.223 334 S CA -0.290 57.931 58.200 0.035 0.000 0.993 334 S CB 0.711 63.948 63.200 0.061 0.000 1.051 334 S HN 0.114 nan 8.310 nan 0.000 0.562 335 I N -0.460 120.145 120.570 0.059 0.000 2.315 335 I HA 0.025 4.194 4.170 -0.002 0.000 0.248 335 I C 0.168 176.209 176.117 -0.127 0.000 1.117 335 I CA 1.010 62.301 61.300 -0.015 0.000 1.404 335 I CB -0.650 37.381 38.000 0.051 0.000 1.071 335 I HN 0.526 nan 8.210 nan 0.000 0.419 336 Y N 2.463 122.751 120.300 -0.020 0.000 2.841 336 Y HA 0.349 4.897 4.550 -0.003 0.000 0.329 336 Y C -1.908 173.966 175.900 -0.044 0.000 1.062 336 Y CA -3.340 54.743 58.100 -0.029 0.000 1.281 336 Y CB -0.389 38.055 38.460 -0.027 0.000 1.147 336 Y HN 0.044 nan 8.280 nan 0.000 0.521 337 P HA 0.061 nan 4.420 nan 0.000 0.269 337 P C -0.029 177.245 177.300 -0.043 0.000 1.215 337 P CA 0.060 63.142 63.100 -0.031 0.000 0.780 337 P CB 1.829 33.473 31.700 -0.094 0.000 0.898 338 T N -0.068 114.451 114.554 -0.058 0.000 2.901 338 T HA 0.454 4.803 4.350 -0.002 0.000 0.293 338 T C -0.236 174.410 174.700 -0.090 0.000 1.084 338 T CA -0.759 61.304 62.100 -0.061 0.000 1.008 338 T CB 1.131 69.982 68.868 -0.028 0.000 1.170 338 T HN 0.333 nan 8.240 nan 0.000 0.509 339 V N 1.854 121.716 119.914 -0.087 0.000 3.003 339 V HA 0.674 4.793 4.120 -0.002 0.000 0.305 339 V C -0.375 175.689 176.094 -0.050 0.000 1.078 339 V CA -0.551 61.698 62.300 -0.086 0.000 1.083 339 V CB 0.619 32.392 31.823 -0.082 0.000 1.039 339 V HN 0.679 nan 8.190 nan 0.000 0.481 340 K N 4.457 124.835 120.400 -0.038 0.000 2.367 340 K HA 0.538 4.856 4.320 -0.002 0.000 0.263 340 K C -2.668 173.959 176.600 0.046 0.000 1.000 340 K CA -1.796 54.486 56.287 -0.008 0.000 0.891 340 K CB 1.794 34.276 32.500 -0.030 0.000 1.117 340 K HN 0.665 nan 8.250 nan 0.000 0.443 341 P HA 0.381 nan 4.420 nan 0.000 0.284 341 P C -1.173 176.256 177.300 0.216 0.000 1.258 341 P CA -0.438 62.712 63.100 0.083 0.000 0.824 341 P CB 0.864 32.561 31.700 -0.006 0.000 1.038 342 Y N -2.037 118.202 120.300 -0.102 0.000 2.661 342 Y HA 0.311 4.859 4.550 -0.002 0.000 0.339 342 Y C -1.168 174.689 175.900 -0.070 0.000 1.186 342 Y CA -1.142 56.934 58.100 -0.040 0.000 1.137 342 Y CB 0.384 38.896 38.460 0.087 0.000 1.354 342 Y HN 0.304 nan 8.280 nan 0.000 0.469 343 H N 3.088 122.186 119.070 0.046 0.000 2.819 343 H HA 0.180 4.735 4.556 -0.002 0.000 0.303 343 H C -1.615 173.646 175.328 -0.112 0.000 1.058 343 H CA 0.444 56.477 56.048 -0.025 0.000 1.471 343 H CB 0.914 30.750 29.762 0.123 0.000 1.480 343 H HN 0.718 nan 8.280 nan 0.000 0.517 344 Y N 5.796 125.944 120.300 -0.253 0.000 2.332 344 Y HA 0.244 4.793 4.550 -0.002 0.000 0.325 344 Y C -2.732 173.145 175.900 -0.037 0.000 1.054 344 Y CA -2.655 55.304 58.100 -0.236 0.000 1.119 344 Y CB 1.978 40.088 38.460 -0.582 0.000 1.168 344 Y HN 0.390 nan 8.280 nan 0.000 0.439 345 P HA 0.257 nan 4.420 nan 0.000 0.291 345 P C -0.870 176.551 177.300 0.202 0.000 1.378 345 P CA -0.448 62.739 63.100 0.145 0.000 0.853 345 P CB 1.371 33.138 31.700 0.112 0.000 1.002 346 K N 2.357 122.939 120.400 0.304 0.000 2.187 346 K HA 0.428 4.747 4.320 -0.002 0.000 0.247 346 K C 0.654 177.400 176.600 0.244 0.000 1.019 346 K CA -0.199 56.282 56.287 0.322 0.000 0.893 346 K CB -0.003 32.654 32.500 0.263 0.000 1.025 346 K HN 0.485 nan 8.250 nan 0.000 0.500 347 A N 0.756 123.742 122.820 0.277 0.000 2.546 347 A HA 0.383 4.701 4.320 -0.002 0.000 0.243 347 A C 1.274 178.987 177.584 0.214 0.000 1.063 347 A CA 0.910 53.104 52.037 0.262 0.000 0.757 347 A CB -1.109 18.108 19.000 0.363 0.000 0.991 347 A HN 0.874 nan 8.150 nan 0.000 0.503 348 G N 1.567 110.472 108.800 0.176 0.000 2.268 348 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.240 348 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.240 348 G C 0.807 175.746 174.900 0.064 0.000 1.010 348 G CA 0.978 46.146 45.100 0.113 0.000 0.618 348 G HN 2.045 nan 8.290 nan 0.000 0.516 349 S N 0.193 115.947 115.700 0.091 0.000 2.640 349 S HA 0.572 5.041 4.470 -0.002 0.000 0.262 349 S C 0.131 174.769 174.600 0.063 0.000 1.232 349 S CA -0.264 57.978 58.200 0.071 0.000 0.988 349 S CB 1.126 64.382 63.200 0.094 0.000 1.034 349 S HN 0.468 nan 8.310 nan 0.000 0.569 350 E N 1.062 121.294 120.200 0.053 0.000 2.316 350 E HA 0.216 4.564 4.350 -0.002 0.000 0.275 350 E C -0.438 176.199 176.600 0.062 0.000 1.029 350 E CA -0.349 56.075 56.400 0.041 0.000 0.871 350 E CB 0.397 30.114 29.700 0.029 0.000 1.022 350 E HN 0.372 nan 8.360 nan 0.000 0.418 351 N N 2.857 121.588 118.700 0.053 0.000 2.476 351 N HA 0.272 5.010 4.740 -0.002 0.000 0.275 351 N C -2.406 173.151 175.510 0.078 0.000 1.190 351 N CA -1.781 51.327 53.050 0.096 0.000 0.977 351 N CB 0.516 39.075 38.487 0.119 0.000 1.200 351 N HN 0.250 nan 8.380 nan 0.000 0.515 352 P HA 0.002 nan 4.420 nan 0.000 0.268 352 P C -0.588 176.732 177.300 0.033 0.000 1.204 352 P CA -0.026 63.118 63.100 0.074 0.000 0.768 352 P CB 0.538 32.302 31.700 0.107 0.000 0.842 353 S N 3.515 119.197 115.700 -0.029 0.000 2.452 353 S HA 0.430 4.898 4.470 -0.002 0.000 0.284 353 S C -0.161 174.392 174.600 -0.079 0.000 1.171 353 S CA -0.777 57.380 58.200 -0.071 0.000 1.064 353 S CB -0.418 62.746 63.200 -0.059 0.000 0.967 353 S HN 0.425 nan 8.310 nan 0.000 0.484 354 I N 4.204 124.715 120.570 -0.098 0.000 2.648 354 I HA 0.687 4.856 4.170 -0.002 0.000 0.304 354 I C -0.629 175.497 176.117 0.015 0.000 1.009 354 I CA -0.304 60.951 61.300 -0.075 0.000 1.114 354 I CB 2.079 40.026 38.000 -0.087 0.000 1.293 354 I HN 0.806 nan 8.210 nan 0.000 0.449 355 S N 6.541 122.241 115.700 -0.001 0.000 2.536 355 S HA 0.538 5.006 4.470 -0.002 0.000 0.271 355 S C -1.395 173.075 174.600 -0.216 0.000 1.134 355 S CA -0.796 57.372 58.200 -0.052 0.000 0.897 355 S CB 1.852 64.993 63.200 -0.098 0.000 1.094 355 S HN 0.543 nan 8.310 nan 0.000 0.473 356 L N 3.655 124.720 121.223 -0.263 0.000 2.295 356 L HA 0.637 4.976 4.340 -0.002 0.000 0.285 356 L C -0.782 175.763 176.870 -0.541 0.000 1.035 356 L CA 0.172 54.828 54.840 -0.307 0.000 0.806 356 L CB 0.667 42.606 42.059 -0.200 0.000 1.214 356 L HN 0.887 nan 8.230 nan 0.000 0.426 357 H N 3.652 122.499 119.070 -0.372 0.000 2.797 357 H HA 0.758 5.312 4.556 -0.002 0.000 0.372 357 H C -1.222 173.975 175.328 -0.219 0.000 1.168 357 H CA -0.720 55.097 56.048 -0.385 0.000 1.163 357 H CB 2.318 31.661 29.762 -0.699 0.000 1.778 357 H HN 0.384 nan 8.280 nan 0.000 0.551 358 V N 3.133 123.134 119.914 0.145 0.000 2.808 358 V HA 0.307 4.426 4.120 -0.002 0.000 0.308 358 V C -0.509 175.732 176.094 0.245 0.000 1.099 358 V CA -0.813 61.630 62.300 0.239 0.000 0.920 358 V CB 1.866 33.825 31.823 0.227 0.000 1.014 358 V HN 0.583 nan 8.190 nan 0.000 0.425 359 I N 1.169 121.876 120.570 0.228 0.000 2.934 359 I HA 0.979 5.148 4.170 -0.002 0.000 0.306 359 I C 0.419 176.571 176.117 0.057 0.000 1.110 359 I CA -0.843 60.535 61.300 0.129 0.000 1.019 359 I CB 1.738 39.779 38.000 0.068 0.000 1.227 359 I HN 0.619 nan 8.210 nan 0.000 0.434 360 G N 2.799 111.624 108.800 0.042 0.000 2.395 360 G HA2 0.529 4.488 3.960 -0.002 0.000 0.283 360 G HA3 0.529 4.488 3.960 -0.002 0.000 0.283 360 G C 0.062 174.922 174.900 -0.066 0.000 1.178 360 G CA -0.666 44.441 45.100 0.011 0.000 0.837 360 G HN 0.762 nan 8.290 nan 0.000 0.518 361 L N 1.364 122.524 121.223 -0.105 0.000 2.628 361 L HA 0.223 4.562 4.340 -0.002 0.000 0.229 361 L C 0.050 176.921 176.870 0.002 0.000 1.137 361 L CA -0.203 54.507 54.840 -0.217 0.000 0.909 361 L CB -0.373 41.468 42.059 -0.364 0.000 1.137 361 L HN 0.607 nan 8.230 nan 0.000 0.470 362 N N -0.145 118.579 118.700 0.040 0.000 2.425 362 N HA 0.589 5.327 4.740 -0.002 0.000 0.289 362 N C -0.275 175.275 175.510 0.066 0.000 1.074 362 N CA 0.049 53.149 53.050 0.083 0.000 0.905 362 N CB 1.465 40.003 38.487 0.085 0.000 1.586 362 N HN 0.052 nan 8.380 nan 0.000 0.490 363 G N 1.930 110.773 108.800 0.071 0.000 2.661 363 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.685 363 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.685 363 G C -2.117 172.829 174.900 0.076 0.000 1.298 363 G CA -0.517 44.624 45.100 0.070 0.000 0.855 363 G HN 0.464 nan 8.290 nan 0.000 0.560 364 P HA -0.113 nan 4.420 nan 0.000 0.219 364 P C 1.285 178.615 177.300 0.050 0.000 1.147 364 P CA 3.125 66.266 63.100 0.068 0.000 0.821 364 P CB -0.305 31.458 31.700 0.106 0.000 0.771 365 T N -3.804 110.816 114.554 0.111 0.000 2.851 365 T HA -0.246 4.102 4.350 -0.002 0.000 0.470 365 T C -0.452 174.301 174.700 0.089 0.000 0.782 365 T CA -0.034 62.116 62.100 0.083 0.000 2.467 365 T CB -2.808 66.061 68.868 0.001 0.000 1.668 365 T HN 0.279 nan 8.240 nan 0.000 0.572 366 H N 2.172 121.254 119.070 0.019 0.000 2.878 366 H HA 0.465 5.020 4.556 -0.002 0.000 0.290 366 H C 0.509 175.866 175.328 0.047 0.000 1.065 366 H CA -0.034 56.031 56.048 0.028 0.000 1.477 366 H CB 0.764 30.545 29.762 0.032 0.000 1.484 366 H HN 0.552 nan 8.280 nan 0.000 0.504 367 D N 3.691 124.155 120.400 0.108 0.000 2.312 367 D HA 0.162 4.800 4.640 -0.002 0.000 0.252 367 D C -0.844 175.546 176.300 0.149 0.000 1.150 367 D CA -0.334 53.741 54.000 0.125 0.000 0.870 367 D CB 0.638 41.481 40.800 0.071 0.000 1.153 367 D HN 0.285 nan 8.370 nan 0.000 0.457 368 L N 2.801 124.130 121.223 0.177 0.000 2.381 368 L HA 0.367 4.706 4.340 -0.002 0.000 0.268 368 L C 0.272 177.248 176.870 0.177 0.000 0.997 368 L CA -0.785 54.150 54.840 0.159 0.000 0.818 368 L CB 1.932 44.061 42.059 0.117 0.000 1.310 368 L HN 0.337 nan 8.230 nan 0.000 0.416 369 E N 2.759 123.045 120.200 0.143 0.000 2.249 369 E HA 0.367 4.716 4.350 -0.002 0.000 0.280 369 E C -1.010 175.570 176.600 -0.035 0.000 1.016 369 E CA -0.804 55.587 56.400 -0.015 0.000 0.830 369 E CB 0.937 30.616 29.700 -0.035 0.000 1.081 369 E HN 0.410 nan 8.360 nan 0.000 0.395 370 M N 4.398 123.958 119.600 -0.067 0.000 2.135 370 M HA 0.184 4.663 4.480 -0.002 0.000 0.345 370 M C -0.518 175.804 176.300 0.037 0.000 1.340 370 M CA -0.450 54.852 55.300 0.003 0.000 1.162 370 M CB 0.062 32.675 32.600 0.023 0.000 1.570 370 M HN 0.598 nan 8.290 nan 0.000 0.454 371 M N 7.034 126.612 119.600 -0.037 0.000 2.238 371 M HA 0.208 4.687 4.480 -0.002 0.000 0.350 371 M C -1.780 174.323 176.300 -0.328 0.000 1.321 371 M CA -1.762 53.464 55.300 -0.125 0.000 1.097 371 M CB -0.207 32.322 32.600 -0.117 0.000 1.713 371 M HN 0.342 nan 8.290 nan 0.000 0.455 372 P HA 0.328 nan 4.420 nan 0.000 0.276 372 P C -2.543 174.224 177.300 -0.888 0.000 1.261 372 P CA -1.018 61.261 63.100 -1.368 0.000 0.800 372 P CB -0.249 30.561 31.700 -1.483 0.000 1.066 373 P HA 0.050 nan 4.420 nan 0.000 0.321 373 P C -0.217 176.840 177.300 -0.404 0.000 1.338 373 P CA 0.630 63.390 63.100 -0.567 0.000 0.764 373 P CB 0.290 31.666 31.700 -0.539 0.000 1.641 374 D N -3.934 116.295 120.400 -0.286 0.000 2.218 374 D HA 0.050 4.688 4.640 -0.002 0.000 0.307 374 D C -0.766 175.443 176.300 -0.151 0.000 1.086 374 D CA -0.070 53.811 54.000 -0.197 0.000 0.886 374 D CB -0.518 40.192 40.800 -0.149 0.000 1.645 374 D HN 0.214 nan 8.370 nan 0.000 0.523 375 D N 2.776 123.087 120.400 -0.148 0.000 4.368 375 D HA -0.105 4.533 4.640 -0.002 0.000 0.202 375 D C -1.690 174.558 176.300 -0.087 0.000 1.209 375 D CA -0.019 53.916 54.000 -0.108 0.000 0.766 375 D CB 0.347 41.083 40.800 -0.108 0.000 1.226 375 D HN 0.154 nan 8.370 nan 0.000 0.663 376 P HA -0.198 nan 4.420 nan 0.000 0.220 376 P C 0.636 177.914 177.300 -0.036 0.000 1.142 376 P CA 1.057 64.128 63.100 -0.047 0.000 0.801 376 P CB 0.047 31.723 31.700 -0.039 0.000 0.764 377 R N -1.520 118.956 120.500 -0.040 0.000 2.752 377 R HA 0.280 4.619 4.340 -0.002 0.000 0.279 377 R C 0.355 176.642 176.300 -0.021 0.000 1.212 377 R CA 0.110 56.194 56.100 -0.027 0.000 1.169 377 R CB -0.320 29.963 30.300 -0.028 0.000 1.286 377 R HN 0.091 nan 8.270 nan 0.000 0.564 378 M N 1.216 120.803 119.600 -0.023 0.000 5.002 378 M HA 0.222 4.701 4.480 -0.002 0.000 0.592 378 M C -0.202 176.134 176.300 0.059 0.000 2.251 378 M CA -0.086 55.214 55.300 -0.001 0.000 0.437 378 M CB 1.215 33.752 32.600 -0.105 0.000 1.452 378 M HN 0.121 nan 8.290 nan 0.000 0.641 379 R N 0.171 120.714 120.500 0.071 0.000 2.189 379 R HA 0.295 4.634 4.340 -0.002 0.000 0.203 379 R C 0.238 176.614 176.300 0.126 0.000 1.012 379 R CA 0.482 56.635 56.100 0.089 0.000 1.015 379 R CB 0.537 30.851 30.300 0.024 0.000 0.938 379 R HN 0.424 nan 8.270 nan 0.000 0.472 380 E N 0.521 120.768 120.200 0.079 0.000 2.185 380 E HA 0.314 4.663 4.350 -0.002 0.000 0.261 380 E C -1.368 175.211 176.600 -0.036 0.000 0.879 380 E CA -0.594 55.767 56.400 -0.065 0.000 0.756 380 E CB 1.488 31.121 29.700 -0.111 0.000 1.152 380 E HN -0.005 nan 8.360 nan 0.000 0.416 381 Y N 0.941 121.153 120.300 -0.147 0.000 2.655 381 Y HA 0.611 5.160 4.550 -0.002 0.000 0.336 381 Y C -1.641 174.180 175.900 -0.132 0.000 1.154 381 Y CA -1.268 56.746 58.100 -0.143 0.000 1.055 381 Y CB 0.819 39.324 38.460 0.076 0.000 1.295 381 Y HN 0.223 nan 8.280 nan 0.000 0.465 382 Y N 0.980 121.454 120.300 0.290 0.000 2.485 382 Y HA 0.636 5.185 4.550 -0.003 0.000 0.345 382 Y C -0.486 175.557 175.900 0.238 0.000 0.998 382 Y CA -1.764 56.449 58.100 0.188 0.000 1.059 382 Y CB 2.005 40.443 38.460 -0.036 0.000 1.234 382 Y HN 0.528 nan 8.280 nan 0.000 0.461 383 I N 2.328 123.117 120.570 0.366 0.000 2.307 383 I HA 0.135 4.304 4.170 -0.002 0.000 0.289 383 I C 0.749 176.867 176.117 0.002 0.000 1.021 383 I CA -0.120 61.198 61.300 0.029 0.000 1.224 383 I CB 1.332 39.251 38.000 -0.135 0.000 1.376 383 I HN 0.856 nan 8.210 nan 0.000 0.470 384 T N 3.520 118.027 114.554 -0.078 0.000 3.060 384 T HA 0.239 4.588 4.350 -0.002 0.000 0.249 384 T C 0.398 175.032 174.700 -0.110 0.000 1.079 384 T CA 0.008 62.053 62.100 -0.091 0.000 1.013 384 T CB 0.423 69.252 68.868 -0.064 0.000 0.975 384 T HN 0.412 nan 8.240 nan 0.000 0.518 385 M N 1.730 121.212 119.600 -0.197 0.000 2.333 385 M HA 0.518 4.996 4.480 -0.002 0.000 0.286 385 M C -2.421 173.622 176.300 -0.428 0.000 1.113 385 M CA -0.974 54.190 55.300 -0.228 0.000 0.959 385 M CB 1.838 34.372 32.600 -0.111 0.000 1.776 385 M HN 0.112 nan 8.290 nan 0.000 0.492 386 V N 4.907 124.451 119.914 -0.616 0.000 2.777 386 V HA 0.865 4.984 4.120 -0.002 0.000 0.306 386 V C -1.938 173.627 176.094 -0.882 0.000 1.112 386 V CA -0.273 61.493 62.300 -0.890 0.000 0.917 386 V CB 2.149 33.161 31.823 -1.351 0.000 1.018 386 V HN 1.047 nan 8.190 nan 0.000 0.426 387 K N 4.912 124.956 120.400 -0.592 0.000 2.546 387 K HA 0.508 4.827 4.320 -0.002 0.000 0.264 387 K C -1.962 174.433 176.600 -0.342 0.000 0.937 387 K CA -0.723 55.364 56.287 -0.333 0.000 0.833 387 K CB 1.891 34.342 32.500 -0.081 0.000 1.378 387 K HN 0.722 nan 8.250 nan 0.000 0.432 388 W N 2.515 123.735 121.300 -0.134 0.000 2.311 388 W HA 0.354 5.013 4.660 -0.002 0.000 0.310 388 W C 0.900 177.226 176.519 -0.321 0.000 1.274 388 W CA -0.172 57.075 57.345 -0.164 0.000 1.215 388 W CB 1.493 30.934 29.460 -0.032 0.000 1.227 388 W HN 0.845 nan 8.180 nan 0.000 0.523 389 A N 2.361 124.957 122.820 -0.373 0.000 1.935 389 A HA 0.129 4.448 4.320 -0.002 0.000 0.214 389 A C 1.067 178.502 177.584 -0.249 0.000 1.178 389 A CA 1.710 53.212 52.037 -0.891 0.000 0.640 389 A CB -0.363 17.865 19.000 -1.287 0.000 0.825 389 A HN 0.555 nan 8.150 nan 0.000 0.447 390 T N -5.733 108.812 114.554 -0.015 0.000 2.618 390 T HA 0.410 4.758 4.350 -0.002 0.000 0.293 390 T C 0.417 175.216 174.700 0.166 0.000 1.093 390 T CA 0.384 62.529 62.100 0.075 0.000 1.061 390 T CB 0.958 69.864 68.868 0.063 0.000 1.498 390 T HN -0.143 nan 8.240 nan 0.000 0.494 391 S N -0.357 115.393 115.700 0.083 0.000 2.575 391 S HA 0.200 4.669 4.470 -0.002 0.000 0.215 391 S C 1.356 176.012 174.600 0.093 0.000 0.966 391 S CA 0.636 58.828 58.200 -0.013 0.000 0.911 391 S CB -0.259 62.905 63.200 -0.060 0.000 0.780 391 S HN 0.837 nan 8.310 nan 0.000 0.514 392 T N 0.532 115.206 114.554 0.201 0.000 2.954 392 T HA 0.277 4.626 4.350 -0.002 0.000 0.252 392 T C 0.002 174.846 174.700 0.240 0.000 0.983 392 T CA 0.054 62.282 62.100 0.213 0.000 0.941 392 T CB 0.175 69.110 68.868 0.111 0.000 1.141 392 T HN 0.105 nan 8.240 nan 0.000 0.500 393 K N 1.276 121.795 120.400 0.198 0.000 2.207 393 K HA 0.689 5.007 4.320 -0.002 0.000 0.255 393 K C -1.594 174.963 176.600 -0.070 0.000 0.941 393 K CA -0.684 55.628 56.287 0.042 0.000 0.825 393 K CB 2.863 35.354 32.500 -0.015 0.000 1.119 393 K HN 0.042 nan 8.250 nan 0.000 0.430 394 V N 1.660 121.388 119.914 -0.311 0.000 2.638 394 V HA 0.651 4.770 4.120 -0.002 0.000 0.306 394 V C -1.182 174.649 176.094 -0.438 0.000 1.052 394 V CA -0.536 61.402 62.300 -0.604 0.000 0.885 394 V CB 1.569 32.695 31.823 -1.162 0.000 0.999 394 V HN 0.908 nan 8.190 nan 0.000 0.424 395 A N 6.082 128.647 122.820 -0.424 0.000 2.328 395 A HA 0.794 5.113 4.320 -0.002 0.000 0.284 395 A C -0.687 176.694 177.584 -0.338 0.000 1.160 395 A CA -0.322 51.551 52.037 -0.273 0.000 0.818 395 A CB 1.008 19.941 19.000 -0.112 0.000 1.087 395 A HN 1.193 nan 8.150 nan 0.000 0.504 396 V N 2.062 121.810 119.914 -0.277 0.000 2.760 396 V HA 0.494 4.612 4.120 -0.002 0.000 0.309 396 V C -0.108 175.755 176.094 -0.385 0.000 1.077 396 V CA -0.495 61.536 62.300 -0.449 0.000 0.910 396 V CB 2.325 33.788 31.823 -0.600 0.000 1.008 396 V HN 0.917 nan 8.190 nan 0.000 0.424 397 T N 3.705 117.994 114.554 -0.442 0.000 2.758 397 T HA 0.466 4.815 4.350 -0.002 0.000 0.285 397 T C -1.088 173.415 174.700 -0.329 0.000 0.981 397 T CA -0.148 61.816 62.100 -0.226 0.000 0.965 397 T CB 0.567 69.391 68.868 -0.074 0.000 0.927 397 T HN 0.557 nan 8.240 nan 0.000 0.448 398 W N 3.866 125.121 121.300 -0.075 0.000 2.329 398 W HA 0.639 5.297 4.660 -0.003 0.000 0.312 398 W C -0.549 175.965 176.519 -0.009 0.000 1.054 398 W CA -0.963 56.346 57.345 -0.060 0.000 1.245 398 W CB 0.568 29.896 29.460 -0.220 0.000 1.255 398 W HN 0.359 nan 8.180 nan 0.000 0.436 399 L N 5.749 127.127 121.223 0.257 0.000 2.322 399 L HA 0.517 4.856 4.340 -0.002 0.000 0.281 399 L C -0.088 176.922 176.870 0.233 0.000 1.014 399 L CA -0.719 54.250 54.840 0.216 0.000 0.815 399 L CB 0.643 42.828 42.059 0.209 0.000 1.247 399 L HN 0.473 nan 8.230 nan 0.000 0.421 400 N N 3.036 121.822 118.700 0.143 0.000 2.503 400 N HA 0.086 4.825 4.740 -0.002 0.000 0.267 400 N C 0.807 176.287 175.510 -0.050 0.000 1.214 400 N CA -0.229 52.860 53.050 0.065 0.000 0.959 400 N CB 0.534 39.049 38.487 0.047 0.000 1.142 400 N HN 0.717 nan 8.380 nan 0.000 0.455 401 R N 1.745 122.097 120.500 -0.247 0.000 2.140 401 R HA -0.245 4.093 4.340 -0.002 0.000 0.250 401 R C 1.521 177.805 176.300 -0.026 0.000 1.150 401 R CA 2.361 58.259 56.100 -0.336 0.000 0.966 401 R CB -1.061 29.075 30.300 -0.273 0.000 0.869 401 R HN 0.731 nan 8.270 nan 0.000 0.445 402 A N -0.050 122.768 122.820 -0.003 0.000 2.172 402 A HA -0.086 4.233 4.320 -0.002 0.000 0.216 402 A C 0.578 178.193 177.584 0.051 0.000 1.154 402 A CA 1.127 53.181 52.037 0.029 0.000 0.701 402 A CB -0.262 18.752 19.000 0.023 0.000 0.789 402 A HN 0.646 nan 8.150 nan 0.000 0.465 403 Q N -1.333 118.517 119.800 0.083 0.000 2.475 403 Q HA -0.209 4.130 4.340 -0.002 0.000 0.280 403 Q C 0.030 176.095 176.000 0.108 0.000 1.234 403 Q CA 0.661 56.533 55.803 0.115 0.000 0.873 403 Q CB -1.676 27.118 28.738 0.093 0.000 1.256 403 Q HN 0.999 nan 8.270 nan 0.000 0.475 404 N N -1.596 117.147 118.700 0.071 0.000 2.159 404 N HA 0.174 4.913 4.740 -0.002 0.000 0.217 404 N C -0.325 175.200 175.510 0.025 0.000 1.223 404 N CA 0.138 53.217 53.050 0.047 0.000 0.896 404 N CB 1.107 39.611 38.487 0.028 0.000 1.064 404 N HN 0.045 nan 8.380 nan 0.000 0.518 405 V N 0.457 120.390 119.914 0.032 0.000 2.668 405 V HA 0.513 4.631 4.120 -0.002 0.000 0.304 405 V C -0.978 175.131 176.094 0.025 0.000 1.071 405 V CA -0.748 61.556 62.300 0.008 0.000 0.894 405 V CB 1.738 33.557 31.823 -0.007 0.000 1.008 405 V HN 0.229 nan 8.190 nan 0.000 0.425 406 S N 4.833 120.533 115.700 -0.001 0.000 2.542 406 S HA 0.853 5.322 4.470 -0.002 0.000 0.293 406 S C -1.126 173.452 174.600 -0.038 0.000 1.089 406 S CA -0.500 57.709 58.200 0.015 0.000 0.961 406 S CB 1.283 64.501 63.200 0.030 0.000 1.062 406 S HN 0.578 nan 8.310 nan 0.000 0.483 407 I N 4.177 124.759 120.570 0.020 0.000 2.497 407 I HA 0.339 4.507 4.170 -0.002 0.000 0.284 407 I C -0.582 175.577 176.117 0.070 0.000 1.060 407 I CA -0.463 60.836 61.300 -0.002 0.000 1.071 407 I CB 1.629 39.620 38.000 -0.013 0.000 1.216 407 I HN 0.488 nan 8.210 nan 0.000 0.442 408 L N 5.582 126.773 121.223 -0.053 0.000 2.397 408 L HA 0.481 4.819 4.340 -0.002 0.000 0.271 408 L C -0.296 176.578 176.870 0.006 0.000 1.148 408 L CA 0.586 55.377 54.840 -0.080 0.000 0.825 408 L CB 1.314 43.228 42.059 -0.242 0.000 1.117 408 L HN 0.593 nan 8.230 nan 0.000 0.456 409 T N 4.632 119.202 114.554 0.026 0.000 2.956 409 T HA 0.417 4.765 4.350 -0.002 0.000 0.312 409 T C -0.925 173.780 174.700 0.009 0.000 1.151 409 T CA -0.486 61.655 62.100 0.068 0.000 1.024 409 T CB 1.644 70.665 68.868 0.256 0.000 1.140 409 T HN 0.374 nan 8.240 nan 0.000 0.473 410 L N 2.537 123.763 121.223 0.006 0.000 2.298 410 L HA 0.578 4.917 4.340 -0.002 0.000 0.284 410 L C -0.591 176.262 176.870 -0.027 0.000 1.013 410 L CA -0.613 54.212 54.840 -0.025 0.000 0.824 410 L CB 0.797 42.868 42.059 0.019 0.000 1.221 410 L HN 0.732 nan 8.230 nan 0.000 0.418 411 c N 1.321 119.881 118.600 -0.066 0.000 2.454 411 c HA 0.361 4.930 4.570 -0.002 0.000 0.336 411 c C 0.090 174.149 174.090 -0.052 0.000 1.189 411 c CA -1.025 55.273 56.329 -0.052 0.000 1.877 411 c CB 1.659 44.136 42.510 -0.055 0.000 2.348 411 c HN 0.603 nan 8.230 nan 0.000 0.508 412 D N 1.179 121.568 120.400 -0.018 0.000 2.380 412 D HA 0.303 4.941 4.640 -0.002 0.000 0.230 412 D C 0.767 177.086 176.300 0.032 0.000 1.154 412 D CA 0.025 54.033 54.000 0.013 0.000 0.859 412 D CB 1.444 42.255 40.800 0.019 0.000 1.045 412 D HN 0.743 nan 8.370 nan 0.000 0.495 413 A N 3.049 125.914 122.820 0.075 0.000 2.292 413 A HA -0.101 4.218 4.320 -0.002 0.000 0.209 413 A C 1.536 179.198 177.584 0.130 0.000 1.209 413 A CA 1.570 53.691 52.037 0.140 0.000 0.746 413 A CB -0.401 18.824 19.000 0.376 0.000 0.764 413 A HN 0.606 nan 8.150 nan 0.000 0.492 414 T N -7.605 106.999 114.554 0.084 0.000 3.041 414 T HA 0.136 4.485 4.350 -0.002 0.000 0.276 414 T C 1.210 175.934 174.700 0.040 0.000 0.948 414 T CA 0.872 63.010 62.100 0.062 0.000 0.885 414 T CB 0.244 69.142 68.868 0.050 0.000 1.175 414 T HN 0.121 nan 8.240 nan 0.000 0.529 415 T N 0.531 115.106 114.554 0.033 0.000 3.085 415 T HA 0.519 4.867 4.350 -0.002 0.000 0.241 415 T C 1.784 176.494 174.700 0.017 0.000 0.988 415 T CA 0.669 62.781 62.100 0.020 0.000 1.117 415 T CB -0.069 68.805 68.868 0.010 0.000 0.978 415 T HN 0.755 nan 8.240 nan 0.000 0.454 416 G N 1.240 110.048 108.800 0.013 0.000 2.176 416 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.232 416 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.232 416 G C 0.157 175.047 174.900 -0.016 0.000 0.986 416 G CA -0.055 45.048 45.100 0.004 0.000 0.643 416 G HN 0.543 nan 8.290 nan 0.000 0.522 417 V N 1.455 121.358 119.914 -0.019 0.000 2.432 417 V HA 0.439 4.557 4.120 -0.002 0.000 0.271 417 V C 0.860 176.931 176.094 -0.038 0.000 1.046 417 V CA -0.362 61.916 62.300 -0.036 0.000 0.945 417 V CB 1.035 32.840 31.823 -0.029 0.000 0.992 417 V HN 0.429 nan 8.190 nan 0.000 0.471 418 c N 4.201 122.764 118.600 -0.062 0.000 2.341 418 c HA 0.663 5.232 4.570 -0.002 0.000 0.338 418 c C 0.715 174.762 174.090 -0.071 0.000 1.257 418 c CA -0.427 55.872 56.329 -0.050 0.000 1.883 418 c CB 1.012 43.496 42.510 -0.044 0.000 2.334 418 c HN 0.884 nan 8.230 nan 0.000 0.524 419 T N 2.662 117.192 114.554 -0.041 0.000 2.807 419 T HA 0.280 4.628 4.350 -0.002 0.000 0.279 419 T C -0.233 174.448 174.700 -0.031 0.000 0.993 419 T CA -0.511 61.564 62.100 -0.041 0.000 0.970 419 T CB 1.026 69.884 68.868 -0.017 0.000 0.950 419 T HN 0.678 nan 8.240 nan 0.000 0.441 420 K N 1.943 122.311 120.400 -0.052 0.000 2.489 420 K HA 0.076 4.395 4.320 -0.002 0.000 0.278 420 K C 0.462 177.064 176.600 0.004 0.000 1.000 420 K CA 0.236 56.499 56.287 -0.040 0.000 1.012 420 K CB 0.374 32.837 32.500 -0.062 0.000 0.903 420 K HN 0.404 nan 8.250 nan 0.000 0.485 421 K N 1.945 122.365 120.400 0.032 0.000 2.477 421 K HA 0.141 4.459 4.320 -0.002 0.000 0.208 421 K C -0.921 175.769 176.600 0.151 0.000 1.117 421 K CA -0.055 56.286 56.287 0.091 0.000 1.039 421 K CB 0.284 32.855 32.500 0.119 0.000 0.937 421 K HN 0.767 nan 8.250 nan 0.000 0.570 422 H N -0.828 118.213 119.070 -0.050 0.000 2.891 422 H HA 0.059 4.614 4.556 -0.002 0.000 0.250 422 H C -2.022 173.256 175.328 -0.084 0.000 1.407 422 H CA -0.427 55.574 56.048 -0.077 0.000 1.255 422 H CB 0.904 30.597 29.762 -0.114 0.000 1.811 422 H HN 0.106 nan 8.280 nan 0.000 0.444 423 E N 2.086 121.795 120.200 -0.820 0.000 2.388 423 E HA 0.429 4.778 4.350 -0.002 0.000 0.282 423 E C -2.109 174.120 176.600 -0.619 0.000 1.026 423 E CA -0.886 55.175 56.400 -0.566 0.000 0.820 423 E CB 2.505 32.056 29.700 -0.248 0.000 1.226 423 E HN 0.437 nan 8.360 nan 0.000 0.432 424 D N 0.408 120.599 120.400 -0.348 0.000 2.601 424 D HA 0.462 5.101 4.640 -0.002 0.000 0.230 424 D C -1.224 175.021 176.300 -0.091 0.000 1.106 424 D CA -0.655 53.234 54.000 -0.186 0.000 0.873 424 D CB 1.679 42.422 40.800 -0.096 0.000 1.515 424 D HN 0.575 nan 8.370 nan 0.000 0.468 425 E N -0.767 119.398 120.200 -0.058 0.000 2.366 425 E HA 0.708 5.057 4.350 -0.002 0.000 0.278 425 E C -1.369 175.212 176.600 -0.032 0.000 0.923 425 E CA -1.034 55.344 56.400 -0.037 0.000 0.761 425 E CB 2.134 31.810 29.700 -0.040 0.000 1.231 425 E HN 0.204 nan 8.360 nan 0.000 0.443 426 S N 0.355 116.036 115.700 -0.031 0.000 2.627 426 S HA 0.237 4.706 4.470 -0.002 0.000 0.283 426 S C 0.186 174.746 174.600 -0.067 0.000 1.127 426 S CA -0.496 57.672 58.200 -0.052 0.000 0.863 426 S CB 1.820 64.977 63.200 -0.071 0.000 1.121 426 S HN 0.647 nan 8.310 nan 0.000 0.479 427 E N 0.939 121.087 120.200 -0.086 0.000 2.051 427 E HA 0.025 4.374 4.350 -0.002 0.000 0.189 427 E C 1.751 178.280 176.600 -0.118 0.000 0.979 427 E CA 1.086 57.439 56.400 -0.078 0.000 0.803 427 E CB -0.177 29.487 29.700 -0.060 0.000 0.761 427 E HN 0.621 nan 8.360 nan 0.000 0.451 428 A N 1.571 124.224 122.820 -0.279 0.000 2.260 428 A HA 0.059 4.377 4.320 -0.002 0.000 0.208 428 A C 0.146 177.636 177.584 -0.155 0.000 1.588 428 A CA 1.073 52.885 52.037 -0.375 0.000 0.600 428 A CB -0.581 17.689 19.000 -1.217 0.000 1.142 428 A HN 0.397 nan 8.150 nan 0.000 0.494 429 W N -1.698 119.346 121.300 -0.426 0.000 3.274 429 W HA 0.626 5.285 4.660 -0.002 0.000 0.327 429 W C -1.415 175.086 176.519 -0.029 0.000 1.172 429 W CA -1.213 56.017 57.345 -0.192 0.000 1.217 429 W CB 0.409 29.742 29.460 -0.212 0.000 1.376 429 W HN 0.295 nan 8.180 nan 0.000 0.507 430 L N 4.695 126.020 121.223 0.171 0.000 2.483 430 L HA 0.169 4.507 4.340 -0.002 0.000 0.276 430 L C 0.605 177.695 176.870 0.367 0.000 1.213 430 L CA 0.531 55.478 54.840 0.178 0.000 0.843 430 L CB 0.075 42.224 42.059 0.150 0.000 1.107 430 L HN 0.825 nan 8.230 nan 0.000 0.487 431 H N 3.886 123.079 119.070 0.204 0.000 2.865 431 H HA 0.322 4.877 4.556 -0.002 0.000 0.372 431 H C -0.330 175.060 175.328 0.103 0.000 1.173 431 H CA -0.776 55.403 56.048 0.219 0.000 1.147 431 H CB 1.403 31.282 29.762 0.194 0.000 1.805 431 H HN 0.499 nan 8.280 nan 0.000 0.553 432 R N 2.180 122.311 120.500 -0.616 0.000 3.079 432 R HA -0.140 4.199 4.340 -0.002 0.000 0.254 432 R C -0.051 176.146 176.300 -0.173 0.000 0.900 432 R CA 0.266 56.057 56.100 -0.514 0.000 0.641 432 R CB -0.797 29.080 30.300 -0.704 0.000 1.307 432 R HN 0.686 nan 8.270 nan 0.000 0.477 433 Q N -0.088 119.653 119.800 -0.098 0.000 2.282 433 Q HA 0.060 4.399 4.340 -0.002 0.000 0.206 433 Q C 0.615 176.599 176.000 -0.025 0.000 0.878 433 Q CA 0.591 56.391 55.803 -0.005 0.000 0.944 433 Q CB 0.371 29.128 28.738 0.032 0.000 1.100 433 Q HN 0.564 nan 8.270 nan 0.000 0.509 434 N N 0.628 119.283 118.700 -0.076 0.000 2.398 434 N HA -0.050 4.689 4.740 -0.002 0.000 0.188 434 N C -0.030 175.443 175.510 -0.062 0.000 1.122 434 N CA -0.070 52.943 53.050 -0.061 0.000 0.866 434 N CB 0.220 38.672 38.487 -0.058 0.000 0.970 434 N HN -0.023 nan 8.380 nan 0.000 0.462 435 E N 2.282 122.417 120.200 -0.109 0.000 2.924 435 E HA -0.120 4.228 4.350 -0.002 0.000 0.236 435 E C -0.566 175.934 176.600 -0.165 0.000 1.028 435 E CA 0.551 56.817 56.400 -0.222 0.000 0.952 435 E CB -0.165 29.265 29.700 -0.450 0.000 0.918 435 E HN 0.238 nan 8.360 nan 0.000 0.536 436 E N 5.840 125.984 120.200 -0.094 0.000 2.259 436 E HA 0.207 4.556 4.350 -0.002 0.000 0.281 436 E C -1.966 174.650 176.600 0.027 0.000 1.027 436 E CA -1.883 54.526 56.400 0.015 0.000 0.838 436 E CB 0.841 30.573 29.700 0.054 0.000 1.066 436 E HN 0.441 nan 8.360 nan 0.000 0.401 437 P HA 0.111 nan 4.420 nan 0.000 0.281 437 P C -0.770 176.595 177.300 0.108 0.000 1.249 437 P CA -0.405 62.773 63.100 0.130 0.000 0.810 437 P CB 1.096 32.777 31.700 -0.032 0.000 1.008 438 V N 3.002 122.960 119.914 0.073 0.000 2.347 438 V HA 0.305 4.424 4.120 -0.002 0.000 0.280 438 V C 0.053 176.238 176.094 0.151 0.000 1.021 438 V CA -0.278 62.133 62.300 0.186 0.000 0.847 438 V CB 0.036 31.948 31.823 0.148 0.000 0.990 438 V HN 0.348 nan 8.190 nan 0.000 0.444 439 F N 1.873 121.978 119.950 0.258 0.000 2.440 439 F HA 0.551 5.077 4.527 -0.002 0.000 0.328 439 F C 1.003 176.993 175.800 0.318 0.000 1.070 439 F CA -0.662 57.510 58.000 0.285 0.000 1.011 439 F CB 1.594 40.721 39.000 0.212 0.000 1.226 439 F HN 0.507 nan 8.300 nan 0.000 0.491 440 S N 1.695 117.696 115.700 0.502 0.000 2.545 440 S HA 0.186 4.655 4.470 -0.002 0.000 0.275 440 S C 1.007 175.820 174.600 0.355 0.000 1.299 440 S CA -0.921 57.571 58.200 0.486 0.000 1.048 440 S CB 1.168 64.624 63.200 0.427 0.000 0.938 440 S HN 0.523 nan 8.310 nan 0.000 0.496 441 K N 1.915 122.481 120.400 0.277 0.000 2.227 441 K HA -0.209 4.109 4.320 -0.002 0.000 0.208 441 K C 1.132 177.831 176.600 0.165 0.000 1.045 441 K CA 2.043 58.442 56.287 0.187 0.000 0.931 441 K CB -0.646 31.930 32.500 0.128 0.000 0.721 441 K HN 0.959 nan 8.250 nan 0.000 0.469 442 D N -0.856 119.649 120.400 0.174 0.000 2.370 442 D HA 0.047 4.686 4.640 -0.002 0.000 0.230 442 D C 0.993 177.391 176.300 0.164 0.000 1.143 442 D CA 0.635 54.720 54.000 0.143 0.000 0.834 442 D CB -0.301 40.572 40.800 0.122 0.000 0.944 442 D HN 0.229 nan 8.370 nan 0.000 0.504 443 G N 1.250 110.178 108.800 0.213 0.000 2.200 443 G HA2 -0.422 3.537 3.960 -0.002 0.000 0.268 443 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.268 443 G C 0.681 175.769 174.900 0.313 0.000 0.986 443 G CA 0.821 46.071 45.100 0.249 0.000 0.677 443 G HN 0.547 nan 8.290 nan 0.000 0.532 444 R N 0.933 121.586 120.500 0.255 0.000 2.244 444 R HA 0.312 4.650 4.340 -0.002 0.000 0.111 444 R C 1.642 178.059 176.300 0.195 0.000 0.601 444 R CA 0.302 56.515 56.100 0.189 0.000 1.800 444 R CB -0.096 30.282 30.300 0.129 0.000 0.620 444 R HN 0.475 nan 8.270 nan 0.000 0.671 445 K N 0.201 120.621 120.400 0.032 0.000 2.552 445 K HA -0.071 4.247 4.320 -0.002 0.000 0.276 445 K C -0.719 175.781 176.600 -0.167 0.000 0.960 445 K CA 0.516 56.687 56.287 -0.193 0.000 0.961 445 K CB -0.001 32.321 32.500 -0.296 0.000 0.902 445 K HN 0.353 nan 8.250 nan 0.000 0.515 446 F N -1.643 118.048 119.950 -0.432 0.000 2.643 446 F HA 0.626 5.152 4.527 -0.002 0.000 0.314 446 F C -1.651 173.756 175.800 -0.655 0.000 1.096 446 F CA -1.848 55.822 58.000 -0.551 0.000 0.953 446 F CB 0.914 39.292 39.000 -1.037 0.000 1.345 446 F HN 0.275 nan 8.300 nan 0.000 0.468 447 F N 2.718 122.617 119.950 -0.085 0.000 2.402 447 F HA 0.593 5.119 4.527 -0.002 0.000 0.355 447 F C -0.520 175.348 175.800 0.112 0.000 1.123 447 F CA -0.787 57.162 58.000 -0.085 0.000 1.021 447 F CB 1.346 40.209 39.000 -0.228 0.000 1.160 447 F HN 0.537 nan 8.300 nan 0.000 0.451 448 F N 3.874 123.884 119.950 0.101 0.000 2.656 448 F HA 0.781 5.306 4.527 -0.002 0.000 0.394 448 F C -0.758 175.058 175.800 0.027 0.000 1.168 448 F CA -1.495 56.548 58.000 0.072 0.000 1.135 448 F CB 1.391 40.459 39.000 0.112 0.000 1.480 448 F HN 0.291 nan 8.300 nan 0.000 0.500 449 I N 2.563 122.979 120.570 -0.256 0.000 2.702 449 I HA 0.396 4.564 4.170 -0.002 0.000 0.287 449 I C -1.671 174.427 176.117 -0.033 0.000 1.342 449 I CA -0.320 60.898 61.300 -0.137 0.000 1.063 449 I CB 1.367 39.253 38.000 -0.190 0.000 1.331 449 I HN 0.819 nan 8.210 nan 0.000 0.427 450 R N 5.513 126.067 120.500 0.091 0.000 2.844 450 R HA 0.812 5.150 4.340 -0.002 0.000 0.264 450 R C -1.444 174.718 176.300 -0.229 0.000 1.077 450 R CA -0.852 55.303 56.100 0.092 0.000 0.953 450 R CB 1.423 31.862 30.300 0.231 0.000 1.272 450 R HN 0.572 nan 8.270 nan 0.000 0.447 451 A N 1.663 124.176 122.820 -0.512 0.000 2.404 451 A HA 0.484 4.803 4.320 -0.002 0.000 0.273 451 A C 0.360 177.789 177.584 -0.259 0.000 1.144 451 A CA -0.698 50.952 52.037 -0.646 0.000 0.806 451 A CB -0.405 18.143 19.000 -0.754 0.000 1.080 451 A HN 0.595 nan 8.150 nan 0.000 0.509 452 I N 0.943 121.413 120.570 -0.167 0.000 2.447 452 I HA 0.489 4.658 4.170 -0.002 0.000 0.287 452 I C -2.369 173.720 176.117 -0.046 0.000 1.023 452 I CA -2.514 58.736 61.300 -0.083 0.000 1.083 452 I CB 2.039 40.000 38.000 -0.066 0.000 1.245 452 I HN 0.316 nan 8.210 nan 0.000 0.434 453 P HA -0.313 nan 4.420 nan 0.000 0.233 453 P C 0.185 177.492 177.300 0.012 0.000 1.141 453 P CA 1.840 64.927 63.100 -0.022 0.000 0.951 453 P CB -0.147 31.534 31.700 -0.032 0.000 0.778 454 Q N -2.304 117.484 119.800 -0.019 0.000 2.451 454 Q HA -0.242 4.097 4.340 -0.002 0.000 0.305 454 Q C 1.206 177.181 176.000 -0.041 0.000 1.345 454 Q CA 1.337 57.111 55.803 -0.048 0.000 0.854 454 Q CB -2.243 26.478 28.738 -0.029 0.000 1.162 454 Q HN 0.511 nan 8.270 nan 0.000 0.440 455 G N -1.209 107.568 108.800 -0.037 0.000 2.677 455 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.321 455 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.321 455 G C 0.367 175.261 174.900 -0.009 0.000 1.181 455 G CA 0.521 45.605 45.100 -0.028 0.000 0.965 455 G HN 1.250 nan 8.290 nan 0.000 0.548 456 G N -1.223 107.575 108.800 -0.004 0.000 2.453 456 G HA2 0.702 4.660 3.960 -0.002 0.000 0.323 456 G HA3 0.702 4.660 3.960 -0.002 0.000 0.323 456 G C 0.157 175.081 174.900 0.041 0.000 1.198 456 G CA 0.255 45.361 45.100 0.010 0.000 0.959 456 G HN 1.374 nan 8.290 nan 0.000 0.482 457 R N -0.041 120.488 120.500 0.049 0.000 3.078 457 R HA -0.103 4.235 4.340 -0.002 0.000 0.264 457 R C 0.805 177.211 176.300 0.177 0.000 1.049 457 R CA 0.498 56.652 56.100 0.090 0.000 0.689 457 R CB -1.876 28.486 30.300 0.105 0.000 1.286 457 R HN 2.517 nan 8.270 nan 0.000 0.390 458 G N 0.844 109.696 108.800 0.088 0.000 2.752 458 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.234 458 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.234 458 G C -0.303 174.653 174.900 0.092 0.000 1.367 458 G CA 0.273 45.392 45.100 0.032 0.000 0.879 458 G HN 0.488 nan 8.290 nan 0.000 0.563 459 K N -1.328 119.047 120.400 -0.042 0.000 2.281 459 K HA 0.841 5.159 4.320 -0.002 0.000 0.242 459 K C -1.279 175.265 176.600 -0.093 0.000 0.971 459 K CA -0.919 55.376 56.287 0.013 0.000 0.834 459 K CB 2.037 34.461 32.500 -0.126 0.000 1.181 459 K HN 0.345 nan 8.250 nan 0.000 0.435 460 F N -0.051 119.755 119.950 -0.240 0.000 2.611 460 F HA 0.342 4.868 4.527 -0.002 0.000 0.324 460 F C -0.656 174.859 175.800 -0.475 0.000 1.061 460 F CA -1.165 56.656 58.000 -0.298 0.000 0.954 460 F CB 1.153 39.992 39.000 -0.269 0.000 1.301 460 F HN 0.357 nan 8.300 nan 0.000 0.482 461 Y N 2.382 122.528 120.300 -0.256 0.000 2.436 461 Y HA 0.359 4.907 4.550 -0.002 0.000 0.343 461 Y C 0.351 175.898 175.900 -0.589 0.000 1.008 461 Y CA 0.197 58.119 58.100 -0.296 0.000 1.241 461 Y CB -0.022 38.316 38.460 -0.204 0.000 1.153 461 Y HN 0.344 nan 8.280 nan 0.000 0.521 462 H N 2.415 121.414 119.070 -0.118 0.000 2.949 462 H HA 0.459 5.014 4.556 -0.002 0.000 0.356 462 H C -0.381 174.831 175.328 -0.193 0.000 1.212 462 H CA -1.065 54.842 56.048 -0.234 0.000 1.136 462 H CB 1.922 31.485 29.762 -0.332 0.000 1.869 462 H HN 0.477 nan 8.280 nan 0.000 0.556 463 I N 1.152 121.654 120.570 -0.114 0.000 2.696 463 I HA 0.098 4.267 4.170 -0.002 0.000 0.284 463 I C 0.397 176.442 176.117 -0.120 0.000 1.129 463 I CA 0.648 61.864 61.300 -0.139 0.000 1.410 463 I CB 0.627 38.481 38.000 -0.243 0.000 1.399 463 I HN 0.337 nan 8.210 nan 0.000 0.579 464 T N 4.576 119.083 114.554 -0.078 0.000 2.903 464 T HA 0.565 4.914 4.350 -0.002 0.000 0.299 464 T C -0.661 173.877 174.700 -0.269 0.000 1.093 464 T CA -0.476 61.530 62.100 -0.156 0.000 1.002 464 T CB 2.301 71.113 68.868 -0.095 0.000 1.127 464 T HN 0.245 nan 8.240 nan 0.000 0.488 465 V N 1.564 121.219 119.914 -0.432 0.000 2.769 465 V HA 0.876 4.994 4.120 -0.002 0.000 0.312 465 V C -0.378 175.312 176.094 -0.675 0.000 1.061 465 V CA -0.707 61.170 62.300 -0.706 0.000 0.931 465 V CB 2.067 33.434 31.823 -0.760 0.000 1.010 465 V HN 0.966 nan 8.190 nan 0.000 0.433 466 S N 1.020 116.155 115.700 -0.942 0.000 2.537 466 S HA 0.551 5.020 4.470 -0.002 0.000 0.270 466 S C -0.305 173.757 174.600 -0.897 0.000 1.142 466 S CA -0.685 56.983 58.200 -0.886 0.000 0.870 466 S CB 2.082 64.664 63.200 -1.030 0.000 1.112 466 S HN 1.079 nan 8.310 nan 0.000 0.466 467 S N 0.853 116.244 115.700 -0.515 0.000 2.600 467 S HA 0.301 4.770 4.470 -0.002 0.000 0.265 467 S C 1.380 175.845 174.600 -0.224 0.000 1.325 467 S CA 0.004 58.013 58.200 -0.318 0.000 1.002 467 S CB 1.137 64.232 63.200 -0.175 0.000 0.921 467 S HN 0.684 nan 8.310 nan 0.000 0.554 468 S N 0.653 116.338 115.700 -0.026 0.000 2.382 468 S HA -0.117 4.352 4.470 -0.002 0.000 0.228 468 S C 0.949 175.640 174.600 0.152 0.000 1.027 468 S CA 1.112 59.421 58.200 0.182 0.000 0.991 468 S CB -0.528 62.794 63.200 0.203 0.000 0.823 468 S HN 0.789 nan 8.310 nan 0.000 0.469 469 Q N 1.533 121.369 119.800 0.060 0.000 2.842 469 Q HA 0.319 4.658 4.340 -0.002 0.000 0.323 469 Q C -2.672 173.333 176.000 0.009 0.000 1.111 469 Q CA -2.033 53.797 55.803 0.046 0.000 1.047 469 Q CB 1.201 29.959 28.738 0.033 0.000 1.280 469 Q HN 0.335 nan 8.270 nan 0.000 0.475 470 P HA -0.087 nan 4.420 nan 0.000 0.261 470 P C -0.736 176.555 177.300 -0.014 0.000 1.203 470 P CA 0.352 63.435 63.100 -0.027 0.000 0.767 470 P CB 0.409 32.101 31.700 -0.013 0.000 0.785 471 N N 1.859 120.544 118.700 -0.026 0.000 2.499 471 N HA 0.008 4.746 4.740 -0.002 0.000 0.281 471 N C 1.477 176.973 175.510 -0.023 0.000 1.098 471 N CA -0.003 53.035 53.050 -0.021 0.000 0.979 471 N CB 0.853 39.326 38.487 -0.023 0.000 1.121 471 N HN 0.356 nan 8.380 nan 0.000 0.466 472 S N 1.950 117.638 115.700 -0.020 0.000 2.465 472 S HA -0.343 4.126 4.470 -0.002 0.000 0.263 472 S C 1.929 176.515 174.600 -0.023 0.000 1.135 472 S CA 2.135 60.322 58.200 -0.022 0.000 1.118 472 S CB -0.853 62.333 63.200 -0.024 0.000 0.994 472 S HN 0.732 nan 8.310 nan 0.000 0.455 473 S N 3.529 119.214 115.700 -0.025 0.000 2.534 473 S HA -0.083 4.386 4.470 -0.002 0.000 0.217 473 S C 0.894 175.478 174.600 -0.027 0.000 1.097 473 S CA 0.898 59.082 58.200 -0.026 0.000 1.288 473 S CB -0.890 62.294 63.200 -0.027 0.000 1.109 473 S HN 0.701 nan 8.310 nan 0.000 0.398 474 N N 1.694 120.375 118.700 -0.032 0.000 2.619 474 N HA 0.500 5.239 4.740 -0.002 0.000 0.294 474 N C -1.569 173.913 175.510 -0.048 0.000 1.279 474 N CA -0.583 52.446 53.050 -0.035 0.000 0.867 474 N CB 0.648 39.111 38.487 -0.040 0.000 1.329 474 N HN 0.416 nan 8.380 nan 0.000 0.557 475 D N -0.456 119.908 120.400 -0.059 0.000 2.383 475 D HA 0.215 4.854 4.640 -0.002 0.000 0.248 475 D C 0.267 176.488 176.300 -0.132 0.000 1.170 475 D CA -0.149 53.790 54.000 -0.101 0.000 0.977 475 D CB 0.620 41.343 40.800 -0.129 0.000 1.120 475 D HN 0.434 nan 8.370 nan 0.000 0.481 476 N N -0.255 118.331 118.700 -0.189 0.000 2.322 476 N HA 0.126 4.865 4.740 -0.002 0.000 0.194 476 N C -0.209 175.167 175.510 -0.223 0.000 1.126 476 N CA -0.217 52.711 53.050 -0.204 0.000 0.845 476 N CB -0.339 37.987 38.487 -0.268 0.000 0.976 476 N HN 0.432 nan 8.380 nan 0.000 0.475 477 I N -0.547 119.891 120.570 -0.220 0.000 3.248 477 I HA -0.169 4.000 4.170 -0.002 0.000 0.344 477 I C -0.202 175.805 176.117 -0.182 0.000 1.190 477 I CA 0.570 61.742 61.300 -0.214 0.000 1.489 477 I CB 0.147 38.050 38.000 -0.162 0.000 1.285 477 I HN 0.090 nan 8.210 nan 0.000 0.516 478 Q N 4.350 124.027 119.800 -0.204 0.000 3.155 478 Q HA 0.150 4.489 4.340 -0.002 0.000 0.186 478 Q C -1.027 174.818 176.000 -0.259 0.000 0.949 478 Q CA -0.258 55.432 55.803 -0.189 0.000 1.252 478 Q CB 1.533 30.183 28.738 -0.147 0.000 1.715 478 Q HN 1.039 nan 8.270 nan 0.000 0.608 479 S N 2.229 117.776 115.700 -0.254 0.000 2.632 479 S HA 0.640 5.109 4.470 -0.002 0.000 0.271 479 S C 1.268 175.582 174.600 -0.477 0.000 1.260 479 S CA -0.661 57.358 58.200 -0.303 0.000 1.010 479 S CB 1.099 64.155 63.200 -0.240 0.000 0.965 479 S HN 0.629 nan 8.310 nan 0.000 0.534 480 I N 0.687 120.950 120.570 -0.511 0.000 2.927 480 I HA 0.042 4.210 4.170 -0.002 0.000 0.268 480 I C 1.286 177.156 176.117 -0.411 0.000 1.153 480 I CA 0.629 61.487 61.300 -0.737 0.000 1.459 480 I CB 0.016 37.713 38.000 -0.506 0.000 1.149 480 I HN 0.862 nan 8.210 nan 0.000 0.443 481 T N -1.215 113.155 114.554 -0.307 0.000 2.940 481 T HA 0.709 5.058 4.350 -0.002 0.000 0.288 481 T C -0.318 173.990 174.700 -0.653 0.000 1.045 481 T CA -0.525 61.434 62.100 -0.234 0.000 1.018 481 T CB 2.242 71.101 68.868 -0.014 0.000 1.151 481 T HN 0.192 nan 8.240 nan 0.000 0.529 482 S N -1.022 114.181 115.700 -0.830 0.000 2.578 482 S HA 0.864 5.333 4.470 -0.002 0.000 0.272 482 S C -0.184 173.974 174.600 -0.737 0.000 1.145 482 S CA -0.304 57.150 58.200 -1.243 0.000 0.835 482 S CB 1.073 63.953 63.200 -0.533 0.000 1.104 482 S HN 2.410 nan 8.310 nan 0.000 0.458 483 G N 0.541 108.950 108.800 -0.653 0.000 2.369 483 G HA2 0.290 4.249 3.960 -0.002 0.000 0.295 483 G HA3 0.290 4.249 3.960 -0.002 0.000 0.295 483 G C -2.176 172.349 174.900 -0.624 0.000 1.298 483 G CA -0.615 44.310 45.100 -0.292 0.000 0.940 483 G HN 0.707 nan 8.290 nan 0.000 0.536 484 D N 1.869 122.003 120.400 -0.443 0.000 2.943 484 D HA 0.366 5.005 4.640 -0.002 0.000 0.249 484 D C 0.022 176.128 176.300 -0.323 0.000 1.231 484 D CA 0.431 53.799 54.000 -1.053 0.000 0.979 484 D CB -0.346 40.155 40.800 -0.498 0.000 1.053 484 D HN 0.538 nan 8.370 nan 0.000 0.504 485 W N -0.214 120.943 121.300 -0.237 0.000 3.153 485 W HA 0.381 5.040 4.660 -0.002 0.000 0.316 485 W C -1.245 175.416 176.519 0.238 0.000 1.255 485 W CA -0.749 56.701 57.345 0.175 0.000 1.192 485 W CB 0.541 30.049 29.460 0.080 0.000 1.400 485 W HN -0.284 nan 8.180 nan 0.000 0.568 486 D N 1.313 121.951 120.400 0.395 0.000 2.198 486 D HA 0.462 5.101 4.640 -0.002 0.000 0.247 486 D C -0.326 176.106 176.300 0.220 0.000 1.010 486 D CA -0.581 53.500 54.000 0.135 0.000 0.880 486 D CB 3.265 44.216 40.800 0.251 0.000 1.209 486 D HN 0.072 nan 8.370 nan 0.000 0.451 487 V N 1.333 121.264 119.914 0.029 0.000 2.546 487 V HA 0.214 4.333 4.120 -0.002 0.000 0.284 487 V C 1.465 177.657 176.094 0.164 0.000 1.050 487 V CA -0.110 62.303 62.300 0.189 0.000 0.981 487 V CB 1.327 33.163 31.823 0.021 0.000 0.990 487 V HN 0.795 nan 8.190 nan 0.000 0.474 488 T N 0.059 114.743 114.554 0.217 0.000 3.010 488 T HA 0.314 4.662 4.350 -0.002 0.000 0.257 488 T C 0.247 175.028 174.700 0.136 0.000 1.020 488 T CA -0.200 62.007 62.100 0.178 0.000 0.938 488 T CB 0.136 69.134 68.868 0.216 0.000 1.049 488 T HN 0.492 nan 8.240 nan 0.000 0.522 489 K N 0.931 121.432 120.400 0.168 0.000 2.575 489 K HA 0.396 4.715 4.320 -0.002 0.000 0.271 489 K C -1.854 174.866 176.600 0.201 0.000 1.013 489 K CA -0.490 55.885 56.287 0.147 0.000 0.939 489 K CB 0.581 33.172 32.500 0.151 0.000 1.328 489 K HN 0.229 nan 8.250 nan 0.000 0.450 490 I N 6.882 127.531 120.570 0.132 0.000 2.471 490 I HA 0.112 4.281 4.170 -0.002 0.000 0.286 490 I C 0.826 177.044 176.117 0.168 0.000 1.079 490 I CA -0.259 61.129 61.300 0.148 0.000 1.398 490 I CB 0.733 38.763 38.000 0.050 0.000 1.403 490 I HN 0.665 nan 8.210 nan 0.000 0.530 491 L N 6.015 127.362 121.223 0.207 0.000 2.388 491 L HA 0.431 4.770 4.340 -0.002 0.000 0.209 491 L C 0.709 177.663 176.870 0.140 0.000 1.061 491 L CA 0.221 55.184 54.840 0.206 0.000 0.834 491 L CB 0.076 42.314 42.059 0.299 0.000 1.029 491 L HN 0.746 nan 8.230 nan 0.000 0.473 492 A N -1.267 121.598 122.820 0.074 0.000 2.597 492 A HA 0.533 4.852 4.320 -0.002 0.000 0.292 492 A C -2.333 175.302 177.584 0.086 0.000 1.057 492 A CA -0.333 51.726 52.037 0.036 0.000 0.674 492 A CB 1.035 19.943 19.000 -0.153 0.000 1.278 492 A HN 0.024 nan 8.150 nan 0.000 0.416 493 Y N 1.262 121.513 120.300 -0.081 0.000 2.329 493 Y HA 0.579 5.128 4.550 -0.002 0.000 0.328 493 Y C -0.870 174.991 175.900 -0.065 0.000 0.992 493 Y CA -1.283 56.719 58.100 -0.164 0.000 1.151 493 Y CB 1.689 40.005 38.460 -0.242 0.000 1.150 493 Y HN 0.696 nan 8.280 nan 0.000 0.450 494 D N 4.788 124.924 120.400 -0.441 0.000 2.494 494 D HA 0.108 4.746 4.640 -0.002 0.000 0.217 494 D C 0.957 176.839 176.300 -0.698 0.000 1.153 494 D CA 0.221 53.977 54.000 -0.408 0.000 0.954 494 D CB 0.569 41.298 40.800 -0.118 0.000 1.034 494 D HN 0.846 nan 8.370 nan 0.000 0.518 495 E N 2.002 121.678 120.200 -0.874 0.000 2.219 495 E HA -0.158 4.190 4.350 -0.002 0.000 0.198 495 E C 0.411 176.869 176.600 -0.237 0.000 0.998 495 E CA 0.745 56.760 56.400 -0.642 0.000 0.818 495 E CB 0.289 29.829 29.700 -0.266 0.000 0.741 495 E HN 0.231 nan 8.360 nan 0.000 0.477 496 K N 0.853 121.144 120.400 -0.180 0.000 2.686 496 K HA 0.083 4.402 4.320 -0.002 0.000 0.244 496 K C 0.315 176.875 176.600 -0.066 0.000 1.262 496 K CA 0.662 56.899 56.287 -0.084 0.000 1.199 496 K CB 0.062 32.523 32.500 -0.064 0.000 1.428 496 K HN 0.324 nan 8.250 nan 0.000 0.247 497 G N 1.552 110.321 108.800 -0.051 0.000 2.130 497 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.151 497 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.151 497 G C -1.403 173.504 174.900 0.012 0.000 1.173 497 G CA -0.506 44.585 45.100 -0.016 0.000 1.278 497 G HN 0.381 nan 8.290 nan 0.000 0.479 498 N N 0.443 119.147 118.700 0.006 0.000 2.751 498 N HA 0.464 5.203 4.740 -0.002 0.000 0.234 498 N C -1.258 174.249 175.510 -0.004 0.000 1.403 498 N CA -0.584 52.500 53.050 0.057 0.000 0.747 498 N CB 1.394 39.932 38.487 0.085 0.000 1.326 498 N HN 0.508 nan 8.380 nan 0.000 0.532 499 K N 1.182 121.533 120.400 -0.081 0.000 2.482 499 K HA 0.499 4.818 4.320 -0.002 0.000 0.251 499 K C -1.213 175.204 176.600 -0.306 0.000 0.936 499 K CA -0.486 55.641 56.287 -0.267 0.000 0.791 499 K CB 2.630 34.950 32.500 -0.299 0.000 1.213 499 K HN 0.391 nan 8.250 nan 0.000 0.428 500 I N 4.112 124.430 120.570 -0.420 0.000 2.531 500 I HA 0.265 4.433 4.170 -0.002 0.000 0.283 500 I C -1.410 174.590 176.117 -0.195 0.000 1.083 500 I CA -0.649 60.496 61.300 -0.258 0.000 1.071 500 I CB 0.849 38.699 38.000 -0.250 0.000 1.210 500 I HN 0.505 nan 8.210 nan 0.000 0.450 501 Y N 8.081 128.369 120.300 -0.021 0.000 2.320 501 Y HA 0.623 5.172 4.550 -0.002 0.000 0.324 501 Y C 0.226 176.275 175.900 0.250 0.000 1.190 501 Y CA -0.388 57.696 58.100 -0.027 0.000 1.215 501 Y CB 1.039 39.182 38.460 -0.527 0.000 1.221 501 Y HN 0.446 nan 8.280 nan 0.000 0.486 502 F N -0.445 119.602 119.950 0.161 0.000 2.858 502 F HA 0.659 5.185 4.527 -0.002 0.000 0.319 502 F C -2.454 173.463 175.800 0.194 0.000 1.166 502 F CA -1.577 56.511 58.000 0.148 0.000 0.899 502 F CB 0.852 39.909 39.000 0.094 0.000 1.332 502 F HN 0.078 nan 8.300 nan 0.000 0.461 503 L N 1.793 123.175 121.223 0.266 0.000 2.334 503 L HA 0.809 5.148 4.340 -0.002 0.000 0.272 503 L C -0.283 176.740 176.870 0.255 0.000 1.020 503 L CA -0.485 54.460 54.840 0.174 0.000 0.812 503 L CB 1.426 43.569 42.059 0.141 0.000 1.264 503 L HN 0.938 nan 8.230 nan 0.000 0.439 504 S N -0.716 115.081 115.700 0.161 0.000 2.656 504 S HA 0.450 4.918 4.470 -0.002 0.000 0.273 504 S C 0.327 174.991 174.600 0.106 0.000 1.168 504 S CA -0.301 58.006 58.200 0.178 0.000 0.817 504 S CB 2.081 65.302 63.200 0.035 0.000 1.146 504 S HN 0.704 nan 8.310 nan 0.000 0.475 505 T N -2.259 112.413 114.554 0.198 0.000 3.134 505 T HA 0.273 4.622 4.350 -0.002 0.000 0.260 505 T C 0.930 175.693 174.700 0.106 0.000 1.027 505 T CA -0.010 62.171 62.100 0.134 0.000 0.913 505 T CB -0.057 68.939 68.868 0.213 0.000 1.046 505 T HN 0.599 nan 8.240 nan 0.000 0.553 506 E N 1.364 121.506 120.200 -0.096 0.000 2.171 506 E HA -0.246 4.103 4.350 -0.002 0.000 0.197 506 E C 1.676 178.132 176.600 -0.240 0.000 0.997 506 E CA 1.444 57.510 56.400 -0.556 0.000 0.810 506 E CB -0.044 28.830 29.700 -1.377 0.000 0.738 506 E HN 0.566 nan 8.360 nan 0.000 0.467 507 D N -0.304 120.063 120.400 -0.054 0.000 2.087 507 D HA -0.083 4.556 4.640 -0.002 0.000 0.210 507 D C -0.087 176.199 176.300 -0.023 0.000 0.973 507 D CA 0.885 54.875 54.000 -0.016 0.000 0.882 507 D CB 0.168 40.978 40.800 0.018 0.000 1.019 507 D HN 0.047 nan 8.370 nan 0.000 0.450 508 L N 0.243 121.456 121.223 -0.017 0.000 2.422 508 L HA 0.307 4.646 4.340 -0.002 0.000 0.264 508 L C -1.768 175.101 176.870 -0.001 0.000 0.984 508 L CA -1.834 52.998 54.840 -0.013 0.000 0.819 508 L CB 1.993 44.015 42.059 -0.062 0.000 1.330 508 L HN -0.091 nan 8.230 nan 0.000 0.410 509 P HA -0.171 nan 4.420 nan 0.000 0.220 509 P C 0.536 177.821 177.300 -0.026 0.000 1.144 509 P CA 1.297 64.439 63.100 0.069 0.000 0.800 509 P CB 0.164 31.959 31.700 0.158 0.000 0.772 510 R N -0.767 119.709 120.500 -0.040 0.000 2.319 510 R HA 0.197 4.536 4.340 -0.002 0.000 0.204 510 R C 1.136 177.397 176.300 -0.065 0.000 0.954 510 R CA 0.115 56.186 56.100 -0.048 0.000 1.066 510 R CB -0.124 30.096 30.300 -0.134 0.000 0.991 510 R HN 0.240 nan 8.270 nan 0.000 0.486 511 R N 0.049 120.459 120.500 -0.150 0.000 2.912 511 R HA 0.492 4.831 4.340 -0.002 0.000 0.262 511 R C -0.840 175.222 176.300 -0.397 0.000 1.057 511 R CA -1.191 54.768 56.100 -0.235 0.000 0.981 511 R CB 1.435 31.663 30.300 -0.121 0.000 1.201 511 R HN -0.203 nan 8.270 nan 0.000 0.484 512 R N 1.321 121.548 120.500 -0.455 0.000 2.507 512 R HA 0.247 4.585 4.340 -0.002 0.000 0.298 512 R C -1.257 175.057 176.300 0.023 0.000 1.087 512 R CA -0.493 55.408 56.100 -0.332 0.000 0.917 512 R CB 1.339 31.238 30.300 -0.668 0.000 1.173 512 R HN 0.398 nan 8.270 nan 0.000 0.472 513 Q N 1.967 121.841 119.800 0.123 0.000 2.306 513 Q HA 0.377 4.716 4.340 -0.002 0.000 0.265 513 Q C -0.739 175.291 176.000 0.049 0.000 1.022 513 Q CA -1.285 54.581 55.803 0.105 0.000 0.853 513 Q CB 2.740 31.471 28.738 -0.011 0.000 1.327 513 Q HN 0.358 nan 8.270 nan 0.000 0.449 514 L N 2.309 123.401 121.223 -0.217 0.000 2.290 514 L HA 0.339 4.678 4.340 -0.002 0.000 0.284 514 L C -1.386 175.253 176.870 -0.385 0.000 1.078 514 L CA 0.191 54.893 54.840 -0.230 0.000 0.815 514 L CB -0.010 41.831 42.059 -0.362 0.000 1.162 514 L HN 0.436 nan 8.230 nan 0.000 0.435 515 Y N 2.071 122.045 120.300 -0.543 0.000 2.805 515 Y HA 0.824 5.373 4.550 -0.002 0.000 0.321 515 Y C 0.188 175.764 175.900 -0.541 0.000 1.203 515 Y CA -0.414 57.309 58.100 -0.630 0.000 1.165 515 Y CB 1.716 39.585 38.460 -0.985 0.000 1.371 515 Y HN 0.649 nan 8.280 nan 0.000 0.564 516 S N -0.245 115.348 115.700 -0.179 0.000 2.543 516 S HA 0.912 5.381 4.470 -0.002 0.000 0.274 516 S C -1.486 173.171 174.600 0.095 0.000 1.149 516 S CA -0.510 57.594 58.200 -0.160 0.000 0.866 516 S CB 1.443 64.445 63.200 -0.330 0.000 1.111 516 S HN 1.179 nan 8.310 nan 0.000 0.457 517 A N 1.677 124.567 122.820 0.116 0.000 2.566 517 A HA 0.832 5.151 4.320 -0.002 0.000 0.292 517 A C -1.083 176.555 177.584 0.089 0.000 1.112 517 A CA -1.167 50.975 52.037 0.174 0.000 0.707 517 A CB 1.077 20.238 19.000 0.267 0.000 1.302 517 A HN 0.881 nan 8.150 nan 0.000 0.409 518 N N 0.346 119.146 118.700 0.167 0.000 2.434 518 N HA 0.347 5.086 4.740 -0.002 0.000 0.272 518 N C 0.691 176.398 175.510 0.329 0.000 1.040 518 N CA 0.039 53.185 53.050 0.159 0.000 0.956 518 N CB 1.562 40.104 38.487 0.091 0.000 1.108 518 N HN 0.665 nan 8.380 nan 0.000 0.481 519 T N 1.171 115.897 114.554 0.288 0.000 3.007 519 T HA -0.015 4.334 4.350 -0.002 0.000 0.270 519 T C 0.621 175.593 174.700 0.453 0.000 1.107 519 T CA 0.683 63.047 62.100 0.439 0.000 1.118 519 T CB 0.015 69.202 68.868 0.531 0.000 0.889 519 T HN 0.234 nan 8.240 nan 0.000 0.506 520 V N -0.862 119.192 119.914 0.234 0.000 3.284 520 V HA 0.666 4.785 4.120 -0.002 0.000 0.309 520 V C 2.144 178.048 176.094 -0.316 0.000 1.190 520 V CA -0.523 61.801 62.300 0.040 0.000 1.038 520 V CB 0.476 32.312 31.823 0.021 0.000 1.198 520 V HN 0.280 nan 8.190 nan 0.000 0.465 521 G N 1.286 109.893 108.800 -0.322 0.000 3.282 521 G HA2 -0.407 3.551 3.960 -0.002 0.000 0.358 521 G HA3 -0.407 3.551 3.960 -0.002 0.000 0.358 521 G C 0.984 175.478 174.900 -0.677 0.000 1.920 521 G CA 2.027 46.875 45.100 -0.420 0.000 2.137 521 G HN 0.782 nan 8.290 nan 0.000 0.942 522 N N -0.530 117.843 118.700 -0.546 0.000 2.333 522 N HA 0.115 4.854 4.740 -0.002 0.000 0.183 522 N C 0.653 175.953 175.510 -0.350 0.000 1.030 522 N CA 1.090 53.898 53.050 -0.404 0.000 0.867 522 N CB 0.144 38.540 38.487 -0.152 0.000 1.027 522 N HN 0.540 nan 8.380 nan 0.000 0.435 523 F N 0.006 119.972 119.950 0.026 0.000 2.900 523 F HA -0.160 4.366 4.527 -0.002 0.000 0.297 523 F C -0.522 175.310 175.800 0.054 0.000 0.822 523 F CA -0.763 57.260 58.000 0.038 0.000 1.393 523 F CB -2.927 36.088 39.000 0.026 0.000 1.485 523 F HN -0.088 nan 8.300 nan 0.000 0.495 524 N N 1.466 120.265 118.700 0.165 0.000 2.475 524 N HA 0.338 5.076 4.740 -0.002 0.000 0.267 524 N C 0.333 175.930 175.510 0.144 0.000 1.169 524 N CA -0.121 53.003 53.050 0.125 0.000 0.947 524 N CB 0.529 39.053 38.487 0.063 0.000 1.061 524 N HN 0.197 nan 8.380 nan 0.000 0.466 525 R N 1.901 122.498 120.500 0.163 0.000 2.221 525 R HA 0.186 4.525 4.340 -0.002 0.000 0.327 525 R C -0.363 176.013 176.300 0.128 0.000 1.033 525 R CA -0.433 55.785 56.100 0.198 0.000 0.887 525 R CB 0.989 31.448 30.300 0.265 0.000 1.057 525 R HN 0.538 nan 8.270 nan 0.000 0.455 526 Q N 2.720 122.568 119.800 0.080 0.000 2.322 526 Q HA 0.191 4.529 4.340 -0.002 0.000 0.265 526 Q C -1.169 174.767 176.000 -0.106 0.000 0.985 526 Q CA -0.555 55.246 55.803 -0.003 0.000 0.849 526 Q CB 1.842 30.576 28.738 -0.006 0.000 1.274 526 Q HN 0.676 nan 8.270 nan 0.000 0.449 527 C N 6.608 125.762 119.300 -0.244 0.000 2.192 527 C HA 0.261 4.720 4.460 -0.002 0.000 0.337 527 C C 1.353 176.087 174.990 -0.428 0.000 1.103 527 C CA -0.621 58.020 59.018 -0.628 0.000 1.581 527 C CB -1.449 25.808 27.740 -0.804 0.000 2.070 527 C HN 1.038 nan 8.230 nan 0.000 0.485 528 L N 4.725 125.725 121.223 -0.373 0.000 2.042 528 L HA -0.114 4.225 4.340 -0.002 0.000 0.210 528 L C 2.737 179.431 176.870 -0.294 0.000 1.076 528 L CA 2.552 57.245 54.840 -0.245 0.000 0.749 528 L CB -0.877 41.055 42.059 -0.210 0.000 0.893 528 L HN 0.833 nan 8.230 nan 0.000 0.432 529 S N -2.160 113.269 115.700 -0.450 0.000 2.311 529 S HA -0.113 4.356 4.470 -0.002 0.000 0.209 529 S C 1.054 175.475 174.600 -0.298 0.000 1.029 529 S CA 0.100 57.995 58.200 -0.509 0.000 0.968 529 S CB -1.076 61.600 63.200 -0.874 0.000 0.946 529 S HN 0.351 nan 8.310 nan 0.000 0.450 530 C N 3.483 122.625 119.300 -0.264 0.000 0.888 530 C HA -0.079 4.379 4.460 -0.002 0.000 0.510 530 C C 0.539 175.489 174.990 -0.067 0.000 1.142 530 C CA 0.985 59.917 59.018 -0.143 0.000 2.298 530 C CB -2.434 25.181 27.740 -0.207 0.000 3.387 530 C HN 0.819 nan 8.230 nan 0.000 0.232 531 D N -0.894 119.512 120.400 0.010 0.000 3.077 531 D HA -0.232 4.406 4.640 -0.002 0.000 0.217 531 D C 0.181 176.498 176.300 0.028 0.000 1.162 531 D CA 1.512 55.527 54.000 0.025 0.000 0.943 531 D CB -0.754 40.046 40.800 0.001 0.000 1.122 531 D HN 0.808 nan 8.370 nan 0.000 0.413 532 L N 0.407 121.640 121.223 0.016 0.000 2.454 532 L HA 0.245 4.584 4.340 -0.002 0.000 0.256 532 L C 1.261 178.187 176.870 0.094 0.000 1.136 532 L CA -0.370 54.486 54.840 0.028 0.000 0.804 532 L CB 1.219 43.264 42.059 -0.024 0.000 1.181 532 L HN 0.074 nan 8.230 nan 0.000 0.469 533 V N 0.586 120.564 119.914 0.108 0.000 5.674 533 V HA -0.212 3.906 4.120 -0.002 0.000 0.156 533 V C 0.504 176.681 176.094 0.138 0.000 0.726 533 V CA 0.411 62.786 62.300 0.126 0.000 0.518 533 V CB -1.921 30.007 31.823 0.175 0.000 0.181 533 V HN 0.843 nan 8.190 nan 0.000 0.381 534 E N 2.661 122.911 120.200 0.083 0.000 2.470 534 E HA 0.081 4.430 4.350 -0.002 0.000 0.258 534 E C 1.387 178.006 176.600 0.032 0.000 1.295 534 E CA 0.807 57.244 56.400 0.062 0.000 1.032 534 E CB 0.068 29.788 29.700 0.034 0.000 0.980 534 E HN 0.918 nan 8.360 nan 0.000 0.500 535 N N -1.604 117.103 118.700 0.012 0.000 2.979 535 N HA -0.183 4.556 4.740 -0.002 0.000 0.234 535 N C -1.037 174.449 175.510 -0.040 0.000 0.938 535 N CA 1.095 54.137 53.050 -0.014 0.000 0.961 535 N CB -1.460 37.010 38.487 -0.028 0.000 1.089 535 N HN 0.496 nan 8.380 nan 0.000 0.576 536 c N -1.380 117.192 118.600 -0.047 0.000 2.989 536 c HA 0.761 5.330 4.570 -0.002 0.000 0.397 536 c C 1.151 175.086 174.090 -0.258 0.000 1.022 536 c CA 0.418 56.651 56.329 -0.160 0.000 1.232 536 c CB 1.035 43.413 42.510 -0.221 0.000 1.638 536 c HN 0.424 nan 8.230 nan 0.000 0.534 537 T N -0.525 113.863 114.554 -0.276 0.000 3.043 537 T HA 0.254 4.603 4.350 -0.002 0.000 0.272 537 T C -0.257 174.262 174.700 -0.302 0.000 0.990 537 T CA 0.148 62.123 62.100 -0.209 0.000 0.897 537 T CB -0.190 68.646 68.868 -0.054 0.000 1.111 537 T HN 0.818 nan 8.240 nan 0.000 0.529 538 Y N 1.127 121.091 120.300 -0.560 0.000 2.342 538 Y HA 0.630 5.179 4.550 -0.002 0.000 0.334 538 Y C -1.146 174.391 175.900 -0.605 0.000 1.067 538 Y CA -1.641 56.243 58.100 -0.360 0.000 1.128 538 Y CB 0.774 39.106 38.460 -0.214 0.000 1.200 538 Y HN 0.099 nan 8.280 nan 0.000 0.464 539 F N 1.767 121.717 119.950 0.001 0.000 2.626 539 F HA 0.592 5.118 4.527 -0.002 0.000 0.311 539 F C -0.398 175.429 175.800 0.045 0.000 1.088 539 F CA -0.793 57.226 58.000 0.031 0.000 0.949 539 F CB 2.209 41.180 39.000 -0.048 0.000 1.322 539 F HN 0.291 nan 8.300 nan 0.000 0.461 540 S N 0.879 116.766 115.700 0.311 0.000 2.564 540 S HA 0.968 5.437 4.470 -0.002 0.000 0.274 540 S C -1.493 173.195 174.600 0.146 0.000 1.124 540 S CA -0.033 58.285 58.200 0.197 0.000 0.869 540 S CB 1.676 64.983 63.200 0.178 0.000 1.105 540 S HN 1.325 nan 8.310 nan 0.000 0.472 541 A N 1.573 124.460 122.820 0.112 0.000 2.586 541 A HA 0.839 5.158 4.320 -0.002 0.000 0.291 541 A C -1.022 176.638 177.584 0.127 0.000 1.062 541 A CA -0.248 51.825 52.037 0.059 0.000 0.666 541 A CB 0.977 19.915 19.000 -0.104 0.000 1.281 541 A HN 1.828 nan 8.150 nan 0.000 0.421 542 S N -0.322 115.460 115.700 0.137 0.000 2.536 542 S HA 0.852 5.321 4.470 -0.002 0.000 0.271 542 S C -1.192 173.578 174.600 0.285 0.000 1.134 542 S CA -0.569 57.825 58.200 0.323 0.000 0.897 542 S CB 0.934 64.379 63.200 0.407 0.000 1.094 542 S HN 0.841 nan 8.310 nan 0.000 0.473 543 F N 2.059 122.073 119.950 0.108 0.000 2.440 543 F HA 0.665 5.191 4.527 -0.002 0.000 0.328 543 F C 1.365 176.724 175.800 -0.737 0.000 1.070 543 F CA -0.610 57.269 58.000 -0.201 0.000 1.011 543 F CB 1.647 40.490 39.000 -0.262 0.000 1.226 543 F HN 0.847 nan 8.300 nan 0.000 0.491 544 S N -0.623 114.369 115.700 -1.180 0.000 2.587 544 S HA 0.015 4.484 4.470 -0.002 0.000 0.260 544 S C 0.430 174.875 174.600 -0.259 0.000 1.353 544 S CA -0.436 56.988 58.200 -1.293 0.000 0.995 544 S CB -0.066 62.442 63.200 -1.154 0.000 0.912 544 S HN 0.741 nan 8.310 nan 0.000 0.568 545 H N 0.083 119.067 119.070 -0.142 0.000 2.898 545 H HA 0.177 4.731 4.556 -0.002 0.000 0.291 545 H C 0.092 175.389 175.328 -0.053 0.000 1.101 545 H CA -0.132 55.903 56.048 -0.021 0.000 1.210 545 H CB -0.177 29.627 29.762 0.070 0.000 1.278 545 H HN 0.500 nan 8.280 nan 0.000 0.640 546 S N 0.093 115.782 115.700 -0.018 0.000 2.933 546 S HA 0.002 4.470 4.470 -0.002 0.000 0.236 546 S C 0.744 175.264 174.600 -0.133 0.000 0.836 546 S CA -0.233 57.926 58.200 -0.069 0.000 1.298 546 S CB 0.459 63.616 63.200 -0.072 0.000 1.243 546 S HN 0.365 nan 8.310 nan 0.000 0.607 547 M N -0.541 118.977 119.600 -0.137 0.000 2.852 547 M HA -0.271 4.208 4.480 -0.002 0.000 0.165 547 M C 0.486 176.709 176.300 -0.129 0.000 0.671 547 M CA 1.421 56.645 55.300 -0.127 0.000 0.627 547 M CB -2.549 29.954 32.600 -0.162 0.000 2.280 547 M HN 0.244 nan 8.290 nan 0.000 0.278 548 D N 0.682 120.884 120.400 -0.331 0.000 2.127 548 D HA -0.039 4.599 4.640 -0.002 0.000 0.190 548 D C 0.841 176.762 176.300 -0.633 0.000 1.000 548 D CA 1.643 55.264 54.000 -0.631 0.000 0.839 548 D CB -0.119 40.005 40.800 -1.127 0.000 0.955 548 D HN 0.504 nan 8.370 nan 0.000 0.446 549 F N -1.134 118.754 119.950 -0.104 0.000 2.613 549 F HA 0.538 5.064 4.527 -0.002 0.000 0.342 549 F C -0.250 175.448 175.800 -0.170 0.000 1.066 549 F CA -1.502 56.436 58.000 -0.103 0.000 1.002 549 F CB 1.115 40.141 39.000 0.043 0.000 1.319 549 F HN -0.183 nan 8.300 nan 0.000 0.495 550 F N -0.670 119.328 119.950 0.080 0.000 2.635 550 F HA 0.669 5.195 4.527 -0.002 0.000 0.314 550 F C -2.165 173.650 175.800 0.024 0.000 1.119 550 F CA -1.501 56.376 58.000 -0.206 0.000 1.000 550 F CB 0.495 38.683 39.000 -1.353 0.000 1.278 550 F HN 0.318 nan 8.300 nan 0.000 0.446 551 L N 4.780 126.209 121.223 0.344 0.000 2.349 551 L HA 0.471 4.809 4.340 -0.002 0.000 0.275 551 L C -0.589 176.312 176.870 0.052 0.000 1.115 551 L CA -0.731 54.097 54.840 -0.020 0.000 0.820 551 L CB 1.382 43.317 42.059 -0.207 0.000 1.135 551 L HN 0.706 nan 8.230 nan 0.000 0.445 552 L N 4.908 126.108 121.223 -0.038 0.000 2.406 552 L HA 0.485 4.823 4.340 -0.002 0.000 0.272 552 L C -1.105 175.794 176.870 0.048 0.000 0.980 552 L CA -0.497 54.354 54.840 0.018 0.000 0.831 552 L CB 1.608 43.631 42.059 -0.060 0.000 1.253 552 L HN 0.669 nan 8.230 nan 0.000 0.406 553 K N 3.746 124.228 120.400 0.136 0.000 2.270 553 K HA 0.459 4.777 4.320 -0.002 0.000 0.255 553 K C 0.433 177.167 176.600 0.224 0.000 0.936 553 K CA -0.850 55.517 56.287 0.134 0.000 0.809 553 K CB 2.014 34.556 32.500 0.070 0.000 1.131 553 K HN 0.464 nan 8.250 nan 0.000 0.427 554 c N 1.586 120.243 118.600 0.094 0.000 5.072 554 c HA -0.087 4.481 4.570 -0.002 0.000 0.295 554 c C 1.066 175.094 174.090 -0.104 0.000 1.225 554 c CA 0.976 57.233 56.329 -0.119 0.000 1.872 554 c CB -0.995 41.439 42.510 -0.127 0.000 2.025 554 c HN 1.160 nan 8.230 nan 0.000 0.406 555 E N -1.544 118.622 120.200 -0.057 0.000 4.289 555 E HA -0.104 4.245 4.350 -0.002 0.000 0.375 555 E C 0.163 176.733 176.600 -0.051 0.000 0.624 555 E CA 0.443 56.825 56.400 -0.030 0.000 1.443 555 E CB -1.642 28.053 29.700 -0.009 0.000 1.807 555 E HN 0.960 nan 8.360 nan 0.000 0.378 556 G N -1.133 107.628 108.800 -0.064 0.000 2.353 556 G HA2 0.201 4.160 3.960 -0.002 0.000 0.308 556 G HA3 0.201 4.160 3.960 -0.002 0.000 0.308 556 G C -3.072 171.786 174.900 -0.069 0.000 1.418 556 G CA -0.452 44.642 45.100 -0.010 0.000 0.966 556 G HN -0.150 nan 8.290 nan 0.000 0.638 557 P HA 0.156 nan 4.420 nan 0.000 0.224 557 P C 1.452 178.809 177.300 0.095 0.000 1.157 557 P CA 1.410 64.555 63.100 0.074 0.000 0.799 557 P CB 0.247 31.996 31.700 0.082 0.000 0.809 558 G N -0.105 108.681 108.800 -0.024 0.000 2.599 558 G HA2 0.254 4.212 3.960 -0.002 0.000 0.264 558 G HA3 0.254 4.212 3.960 -0.002 0.000 0.264 558 G C -0.391 174.291 174.900 -0.363 0.000 1.200 558 G CA -0.395 44.632 45.100 -0.122 0.000 0.896 558 G HN -0.104 nan 8.290 nan 0.000 0.536 559 V N 2.451 121.979 119.914 -0.643 0.000 2.726 559 V HA -0.030 4.088 4.120 -0.002 0.000 0.304 559 V C -1.434 174.365 176.094 -0.492 0.000 1.115 559 V CA -0.288 61.430 62.300 -0.969 0.000 1.264 559 V CB 0.465 31.891 31.823 -0.661 0.000 0.867 559 V HN 0.551 nan 8.190 nan 0.000 0.498 560 P HA 0.256 nan 4.420 nan 0.000 0.268 560 P C -0.326 176.900 177.300 -0.125 0.000 1.208 560 P CA 0.185 63.188 63.100 -0.161 0.000 0.777 560 P CB 0.406 32.074 31.700 -0.053 0.000 0.875 561 M N -1.132 118.425 119.600 -0.072 0.000 2.790 561 M HA 0.576 5.055 4.480 -0.002 0.000 0.272 561 M C -1.974 174.301 176.300 -0.042 0.000 1.168 561 M CA -1.044 54.221 55.300 -0.060 0.000 0.829 561 M CB 1.542 34.100 32.600 -0.068 0.000 1.675 561 M HN -0.136 nan 8.290 nan 0.000 0.505 562 V N 1.033 120.900 119.914 -0.080 0.000 2.540 562 V HA 0.801 4.920 4.120 -0.002 0.000 0.302 562 V C -0.418 175.549 176.094 -0.212 0.000 1.035 562 V CA -0.183 62.039 62.300 -0.131 0.000 0.873 562 V CB 1.885 33.602 31.823 -0.176 0.000 0.992 562 V HN 1.024 nan 8.190 nan 0.000 0.428 563 T N 3.031 117.458 114.554 -0.211 0.000 2.907 563 T HA 0.760 5.108 4.350 -0.002 0.000 0.290 563 T C -0.809 173.657 174.700 -0.391 0.000 1.066 563 T CA -0.637 61.296 62.100 -0.278 0.000 1.012 563 T CB 2.217 71.083 68.868 -0.004 0.000 1.184 563 T HN 0.357 nan 8.240 nan 0.000 0.522 564 V N 1.788 121.359 119.914 -0.572 0.000 2.588 564 V HA 0.515 4.633 4.120 -0.002 0.000 0.304 564 V C -0.738 175.117 176.094 -0.398 0.000 1.042 564 V CA -0.762 61.199 62.300 -0.566 0.000 0.877 564 V CB 1.507 32.691 31.823 -1.065 0.000 0.996 564 V HN 0.869 nan 8.190 nan 0.000 0.425 565 H N 3.038 121.681 119.070 -0.711 0.000 2.894 565 H HA 0.450 5.005 4.556 -0.002 0.000 0.368 565 H C -0.848 174.224 175.328 -0.427 0.000 1.181 565 H CA -0.990 54.662 56.048 -0.661 0.000 1.146 565 H CB 2.584 31.733 29.762 -1.022 0.000 1.839 565 H HN 0.700 nan 8.280 nan 0.000 0.557 566 N N 0.751 119.477 118.700 0.043 0.000 2.485 566 N HA 0.002 4.740 4.740 -0.002 0.000 0.243 566 N C 0.714 176.353 175.510 0.215 0.000 0.987 566 N CA -0.218 53.011 53.050 0.298 0.000 0.940 566 N CB 1.547 40.285 38.487 0.417 0.000 1.122 566 N HN 0.696 nan 8.380 nan 0.000 0.509 567 T N 2.048 116.773 114.554 0.285 0.000 2.654 567 T HA -0.393 3.955 4.350 -0.002 0.000 0.251 567 T C 1.540 176.436 174.700 0.325 0.000 1.163 567 T CA 3.689 66.053 62.100 0.440 0.000 1.136 567 T CB -0.790 68.245 68.868 0.278 0.000 0.839 567 T HN 0.814 nan 8.240 nan 0.000 0.466 568 T N -0.169 114.504 114.554 0.198 0.000 2.542 568 T HA -0.138 4.211 4.350 -0.002 0.000 0.257 568 T C 1.787 176.579 174.700 0.153 0.000 1.111 568 T CA 1.699 63.893 62.100 0.156 0.000 1.203 568 T CB -1.136 67.791 68.868 0.100 0.000 0.866 568 T HN 0.463 nan 8.240 nan 0.000 0.399 569 D N 1.585 122.064 120.400 0.132 0.000 2.157 569 D HA -0.212 4.426 4.640 -0.002 0.000 0.191 569 D C 1.071 177.448 176.300 0.128 0.000 1.004 569 D CA 1.850 55.916 54.000 0.111 0.000 0.854 569 D CB -0.209 40.649 40.800 0.098 0.000 0.936 569 D HN 0.670 nan 8.370 nan 0.000 0.446 570 K N -1.134 119.377 120.400 0.185 0.000 3.509 570 K HA -0.197 4.122 4.320 -0.002 0.000 0.302 570 K C 0.266 177.000 176.600 0.224 0.000 1.355 570 K CA 0.667 57.108 56.287 0.256 0.000 0.953 570 K CB -1.295 31.318 32.500 0.189 0.000 1.321 570 K HN 0.236 nan 8.250 nan 0.000 0.461 571 K N 2.830 123.266 120.400 0.059 0.000 2.297 571 K HA 0.104 4.422 4.320 -0.002 0.000 0.286 571 K C -0.136 176.232 176.600 -0.386 0.000 1.053 571 K CA -0.339 55.895 56.287 -0.087 0.000 0.940 571 K CB 0.752 33.230 32.500 -0.037 0.000 1.019 571 K HN 0.066 nan 8.250 nan 0.000 0.475 572 K N 6.163 126.197 120.400 -0.610 0.000 2.163 572 K HA -0.040 4.279 4.320 -0.002 0.000 0.267 572 K C 0.858 177.213 176.600 -0.409 0.000 1.098 572 K CA 0.135 55.892 56.287 -0.884 0.000 1.062 572 K CB 0.177 32.344 32.500 -0.554 0.000 1.033 572 K HN 0.728 nan 8.250 nan 0.000 0.396 573 M N 3.877 123.278 119.600 -0.332 0.000 2.358 573 M HA -0.061 4.418 4.480 -0.002 0.000 0.264 573 M C -0.212 176.237 176.300 0.250 0.000 1.064 573 M CA 1.073 56.376 55.300 0.004 0.000 1.093 573 M CB -0.503 32.173 32.600 0.128 0.000 1.401 573 M HN 0.626 nan 8.290 nan 0.000 0.440 574 F N -3.818 115.969 119.950 -0.271 0.000 3.008 574 F HA 0.296 4.822 4.527 -0.002 0.000 0.337 574 F C -2.276 173.366 175.800 -0.263 0.000 1.105 574 F CA -2.208 55.653 58.000 -0.231 0.000 0.866 574 F CB 0.175 39.041 39.000 -0.223 0.000 1.571 574 F HN -0.281 nan 8.300 nan 0.000 0.448 575 D N 1.889 122.179 120.400 -0.183 0.000 2.168 575 D HA 0.432 5.071 4.640 -0.002 0.000 0.246 575 D C 0.386 176.527 176.300 -0.264 0.000 1.050 575 D CA -0.261 53.577 54.000 -0.270 0.000 0.857 575 D CB 2.515 43.251 40.800 -0.106 0.000 1.169 575 D HN 0.624 nan 8.370 nan 0.000 0.453 576 L N 1.597 122.588 121.223 -0.386 0.000 2.286 576 L HA 0.170 4.508 4.340 -0.002 0.000 0.203 576 L C 0.073 176.868 176.870 -0.126 0.000 1.068 576 L CA 1.346 55.991 54.840 -0.324 0.000 0.811 576 L CB 0.172 41.941 42.059 -0.484 0.000 0.989 576 L HN 0.358 nan 8.230 nan 0.000 0.467 577 E N -2.391 117.745 120.200 -0.106 0.000 2.311 577 E HA 0.240 4.589 4.350 -0.002 0.000 0.281 577 E C -0.111 176.463 176.600 -0.043 0.000 0.905 577 E CA 0.411 56.797 56.400 -0.023 0.000 0.778 577 E CB 1.518 31.223 29.700 0.009 0.000 1.240 577 E HN -0.004 nan 8.360 nan 0.000 0.410 578 T N 2.487 117.028 114.554 -0.023 0.000 2.969 578 T HA 0.168 4.517 4.350 -0.002 0.000 0.250 578 T C -0.143 174.523 174.700 -0.057 0.000 1.021 578 T CA 0.689 62.763 62.100 -0.042 0.000 1.003 578 T CB -0.310 68.540 68.868 -0.029 0.000 1.040 578 T HN 0.596 nan 8.240 nan 0.000 0.492 579 N N 2.203 120.878 118.700 -0.043 0.000 2.708 579 N HA -0.168 4.571 4.740 -0.002 0.000 0.255 579 N C 0.301 175.781 175.510 -0.051 0.000 1.046 579 N CA 0.762 53.762 53.050 -0.084 0.000 0.715 579 N CB -0.683 37.721 38.487 -0.137 0.000 0.895 579 N HN 0.541 nan 8.380 nan 0.000 0.545 580 E N 0.362 120.573 120.200 0.018 0.000 2.106 580 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 580 E C 1.361 177.934 176.600 -0.045 0.000 0.984 580 E CA 1.709 58.092 56.400 -0.028 0.000 0.806 580 E CB -0.019 29.658 29.700 -0.038 0.000 0.750 580 E HN 0.586 nan 8.360 nan 0.000 0.458 581 H N -0.549 118.440 119.070 -0.134 0.000 2.267 581 H HA -0.184 4.370 4.556 -0.002 0.000 0.291 581 H C 2.107 177.310 175.328 -0.207 0.000 1.094 581 H CA 2.159 58.121 56.048 -0.144 0.000 1.227 581 H CB -0.829 28.844 29.762 -0.147 0.000 1.351 581 H HN 0.064 nan 8.280 nan 0.000 0.483 582 V N 0.916 120.784 119.914 -0.077 0.000 2.287 582 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 582 V C 2.148 178.104 176.094 -0.230 0.000 1.053 582 V CA 2.096 64.273 62.300 -0.205 0.000 1.027 582 V CB -0.449 31.281 31.823 -0.155 0.000 0.646 582 V HN 0.444 nan 8.190 nan 0.000 0.447 583 K N 0.160 120.453 120.400 -0.178 0.000 2.097 583 K HA -0.222 4.096 4.320 -0.002 0.000 0.206 583 K C 2.222 178.735 176.600 -0.144 0.000 1.049 583 K CA 1.489 57.678 56.287 -0.163 0.000 0.933 583 K CB -0.196 32.223 32.500 -0.135 0.000 0.717 583 K HN 0.456 nan 8.250 nan 0.000 0.442 584 K N 1.291 121.602 120.400 -0.148 0.000 1.967 584 K HA -0.126 4.193 4.320 -0.002 0.000 0.212 584 K C 2.274 178.778 176.600 -0.161 0.000 1.044 584 K CA 1.311 57.518 56.287 -0.133 0.000 0.942 584 K CB -0.266 32.155 32.500 -0.133 0.000 0.726 584 K HN 0.060 nan 8.250 nan 0.000 0.440 585 A N 2.033 124.701 122.820 -0.253 0.000 1.940 585 A HA -0.246 4.073 4.320 -0.002 0.000 0.221 585 A C 2.198 179.579 177.584 -0.339 0.000 1.190 585 A CA 2.039 53.845 52.037 -0.385 0.000 0.647 585 A CB -0.873 17.626 19.000 -0.834 0.000 0.821 585 A HN 0.644 nan 8.150 nan 0.000 0.457 586 I N -0.731 119.656 120.570 -0.304 0.000 2.252 586 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 586 I C 1.469 177.582 176.117 -0.008 0.000 1.102 586 I CA 1.791 63.047 61.300 -0.073 0.000 1.385 586 I CB -0.262 37.729 38.000 -0.014 0.000 1.064 586 I HN 0.244 nan 8.210 nan 0.000 0.414 587 N N 1.379 120.052 118.700 -0.045 0.000 2.573 587 N HA -0.120 4.618 4.740 -0.002 0.000 0.187 587 N C 0.638 176.146 175.510 -0.004 0.000 1.107 587 N CA 0.902 53.939 53.050 -0.021 0.000 0.918 587 N CB -0.302 38.162 38.487 -0.038 0.000 0.966 587 N HN 0.493 nan 8.380 nan 0.000 0.448 588 D N -0.627 119.773 120.400 0.001 0.000 2.349 588 D HA 0.076 4.714 4.640 -0.002 0.000 0.214 588 D C 0.425 176.761 176.300 0.060 0.000 1.063 588 D CA 0.250 54.265 54.000 0.024 0.000 0.847 588 D CB 0.628 41.443 40.800 0.025 0.000 0.933 588 D HN 0.065 nan 8.370 nan 0.000 0.513 589 R N 0.304 120.850 120.500 0.078 0.000 2.803 589 R HA 0.319 4.658 4.340 -0.002 0.000 0.276 589 R C -0.347 175.994 176.300 0.068 0.000 0.978 589 R CA -0.547 55.612 56.100 0.099 0.000 0.939 589 R CB 1.305 31.714 30.300 0.183 0.000 1.179 589 R HN -0.148 nan 8.270 nan 0.000 0.472 590 Q N 3.376 123.207 119.800 0.052 0.000 3.159 590 Q HA 0.135 4.474 4.340 -0.002 0.000 0.280 590 Q C -0.324 175.691 176.000 0.026 0.000 1.403 590 Q CA -0.030 55.793 55.803 0.033 0.000 0.957 590 Q CB 0.158 28.912 28.738 0.026 0.000 1.729 590 Q HN 0.198 nan 8.270 nan 0.000 0.551 591 M N 3.167 122.789 119.600 0.037 0.000 2.248 591 M HA 0.068 4.547 4.480 -0.002 0.000 0.343 591 M C -1.838 174.454 176.300 -0.013 0.000 1.243 591 M CA -1.748 53.568 55.300 0.027 0.000 1.025 591 M CB -0.683 31.951 32.600 0.056 0.000 1.759 591 M HN 0.235 nan 8.290 nan 0.000 0.452 592 P HA 0.069 nan 4.420 nan 0.000 0.269 592 P C -0.773 176.469 177.300 -0.096 0.000 1.217 592 P CA -0.076 62.970 63.100 -0.090 0.000 0.783 592 P CB 0.644 32.265 31.700 -0.131 0.000 0.898 593 K N 1.747 122.067 120.400 -0.134 0.000 2.234 593 K HA 0.335 4.653 4.320 -0.002 0.000 0.277 593 K C -0.527 175.954 176.600 -0.197 0.000 1.038 593 K CA -0.748 55.455 56.287 -0.140 0.000 0.888 593 K CB 0.614 33.029 32.500 -0.143 0.000 1.091 593 K HN 0.161 nan 8.250 nan 0.000 0.467 594 V N 3.359 123.173 119.914 -0.168 0.000 2.953 594 V HA 0.286 4.405 4.120 -0.002 0.000 0.304 594 V C -0.180 175.743 176.094 -0.284 0.000 1.073 594 V CA -0.207 61.943 62.300 -0.250 0.000 1.064 594 V CB 1.224 32.934 31.823 -0.188 0.000 1.047 594 V HN 0.880 nan 8.190 nan 0.000 0.478 595 E N 1.117 121.040 120.200 -0.463 0.000 2.506 595 E HA 0.343 4.692 4.350 -0.002 0.000 0.308 595 E C -2.078 174.240 176.600 -0.470 0.000 0.931 595 E CA -0.530 55.663 56.400 -0.346 0.000 0.800 595 E CB 1.787 31.341 29.700 -0.243 0.000 1.292 595 E HN 0.632 nan 8.360 nan 0.000 0.401 596 Y N 1.151 121.438 120.300 -0.022 0.000 2.342 596 Y HA 0.489 5.038 4.550 -0.002 0.000 0.334 596 Y C 0.524 176.427 175.900 0.006 0.000 1.067 596 Y CA -0.724 57.374 58.100 -0.003 0.000 1.128 596 Y CB 1.558 40.025 38.460 0.010 0.000 1.200 596 Y HN 0.326 nan 8.280 nan 0.000 0.464 597 R N 2.285 122.867 120.500 0.135 0.000 2.687 597 R HA 0.240 4.579 4.340 -0.002 0.000 0.264 597 R C -1.695 174.661 176.300 0.094 0.000 1.715 597 R CA -0.611 55.544 56.100 0.092 0.000 1.633 597 R CB -0.134 30.195 30.300 0.049 0.000 1.353 597 R HN 0.736 nan 8.270 nan 0.000 0.653 598 D N 2.504 122.969 120.400 0.108 0.000 2.581 598 D HA -0.099 4.539 4.640 -0.002 0.000 0.238 598 D C 0.400 176.749 176.300 0.082 0.000 1.145 598 D CA 0.661 54.721 54.000 0.099 0.000 0.866 598 D CB 0.669 41.527 40.800 0.096 0.000 1.151 598 D HN 0.195 nan 8.370 nan 0.000 0.500 599 I N 1.212 121.831 120.570 0.081 0.000 3.573 599 I HA 0.525 4.693 4.170 -0.002 0.000 0.285 599 I C -0.464 175.703 176.117 0.083 0.000 1.203 599 I CA -0.938 60.405 61.300 0.071 0.000 1.033 599 I CB 1.515 39.552 38.000 0.063 0.000 1.348 599 I HN 0.683 nan 8.210 nan 0.000 0.525 600 E N 1.617 121.865 120.200 0.080 0.000 2.400 600 E HA 0.451 4.800 4.350 -0.002 0.000 0.285 600 E C -1.887 174.770 176.600 0.095 0.000 1.005 600 E CA -0.641 55.818 56.400 0.098 0.000 0.816 600 E CB 1.530 31.285 29.700 0.092 0.000 1.220 600 E HN 0.378 nan 8.360 nan 0.000 0.426 601 I N 2.164 122.811 120.570 0.128 0.000 2.478 601 I HA 0.331 4.499 4.170 -0.002 0.000 0.287 601 I C -0.642 175.572 176.117 0.163 0.000 1.042 601 I CA -0.456 60.919 61.300 0.125 0.000 1.067 601 I CB 1.387 39.462 38.000 0.124 0.000 1.233 601 I HN 0.718 nan 8.210 nan 0.000 0.431 602 D N 3.080 123.532 120.400 0.088 0.000 3.635 602 D HA -0.243 4.396 4.640 -0.002 0.000 0.258 602 D C 0.409 176.667 176.300 -0.070 0.000 1.899 602 D CA 1.595 55.608 54.000 0.022 0.000 1.163 602 D CB -0.038 40.799 40.800 0.062 0.000 0.848 602 D HN 0.852 nan 8.370 nan 0.000 1.044 603 D N 0.028 120.263 120.400 -0.275 0.000 2.368 603 D HA -0.098 4.540 4.640 -0.002 0.000 0.250 603 D C -0.129 175.950 176.300 -0.369 0.000 1.142 603 D CA 0.731 54.531 54.000 -0.333 0.000 0.925 603 D CB -0.618 39.949 40.800 -0.389 0.000 0.896 603 D HN 0.433 nan 8.370 nan 0.000 0.525 604 Y N 0.762 121.089 120.300 0.045 0.000 2.429 604 Y HA 0.264 4.812 4.550 -0.002 0.000 0.342 604 Y C 0.686 176.619 175.900 0.056 0.000 1.004 604 Y CA -1.476 56.655 58.100 0.052 0.000 1.075 604 Y CB 1.314 39.799 38.460 0.042 0.000 1.214 604 Y HN -0.113 nan 8.280 nan 0.000 0.455 605 N N 3.636 122.475 118.700 0.231 0.000 2.446 605 N HA 0.301 5.040 4.740 -0.002 0.000 0.265 605 N C -1.634 173.966 175.510 0.149 0.000 0.975 605 N CA -0.455 52.690 53.050 0.157 0.000 0.928 605 N CB 1.338 39.902 38.487 0.128 0.000 1.160 605 N HN 0.689 nan 8.380 nan 0.000 0.495 606 L N 2.347 123.645 121.223 0.125 0.000 2.261 606 L HA 0.404 4.742 4.340 -0.002 0.000 0.289 606 L C -2.210 174.723 176.870 0.105 0.000 1.059 606 L CA -1.922 52.981 54.840 0.105 0.000 0.816 606 L CB 0.871 42.981 42.059 0.085 0.000 1.191 606 L HN 0.232 nan 8.230 nan 0.000 0.431 607 P HA 0.177 nan 4.420 nan 0.000 0.269 607 P C -0.699 176.676 177.300 0.126 0.000 1.215 607 P CA -0.183 62.996 63.100 0.132 0.000 0.780 607 P CB 0.659 32.446 31.700 0.144 0.000 0.898 608 M N -0.173 119.507 119.600 0.133 0.000 2.356 608 M HA 0.311 4.790 4.480 -0.002 0.000 0.215 608 M C -1.049 175.281 176.300 0.050 0.000 0.978 608 M CA -0.769 54.585 55.300 0.090 0.000 0.972 608 M CB 1.481 34.118 32.600 0.062 0.000 2.529 608 M HN 0.194 nan 8.290 nan 0.000 0.447 609 Q N 2.863 122.669 119.800 0.011 0.000 2.293 609 Q HA 0.724 5.062 4.340 -0.002 0.000 0.251 609 Q C -0.869 175.010 176.000 -0.202 0.000 0.930 609 Q CA -0.760 54.913 55.803 -0.217 0.000 0.893 609 Q CB 2.083 30.588 28.738 -0.389 0.000 1.215 609 Q HN 0.829 nan 8.270 nan 0.000 0.425 610 I N 2.094 122.506 120.570 -0.264 0.000 2.465 610 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 610 I C -1.811 174.136 176.117 -0.282 0.000 1.014 610 I CA -1.110 60.061 61.300 -0.216 0.000 1.093 610 I CB 1.495 39.400 38.000 -0.159 0.000 1.267 610 I HN 0.763 nan 8.210 nan 0.000 0.431 611 L N 7.326 128.394 121.223 -0.258 0.000 2.272 611 L HA 0.537 4.876 4.340 -0.002 0.000 0.289 611 L C -0.058 176.622 176.870 -0.316 0.000 1.032 611 L CA -0.659 54.015 54.840 -0.276 0.000 0.810 611 L CB 0.928 42.843 42.059 -0.241 0.000 1.205 611 L HN 0.595 nan 8.230 nan 0.000 0.422 612 K N 4.470 124.641 120.400 -0.381 0.000 2.164 612 K HA 0.325 4.644 4.320 -0.002 0.000 0.258 612 K C -1.618 174.793 176.600 -0.316 0.000 0.951 612 K CA -1.729 54.248 56.287 -0.518 0.000 0.844 612 K CB 1.808 33.788 32.500 -0.866 0.000 1.099 612 K HN 0.261 nan 8.250 nan 0.000 0.435 613 P HA -0.308 nan 4.420 nan 0.000 0.224 613 P C 0.405 177.697 177.300 -0.014 0.000 1.138 613 P CA 1.822 64.877 63.100 -0.074 0.000 0.780 613 P CB 0.016 31.735 31.700 0.032 0.000 0.755 614 A N -1.760 121.042 122.820 -0.030 0.000 4.152 614 A HA -0.217 4.102 4.320 -0.002 0.000 0.256 614 A C 1.265 178.880 177.584 0.052 0.000 0.844 614 A CA 2.112 54.151 52.037 0.004 0.000 1.324 614 A CB -2.966 16.033 19.000 -0.003 0.000 1.032 614 A HN 0.456 nan 8.150 nan 0.000 0.773 615 T N -3.412 111.197 114.554 0.091 0.000 3.331 615 T HA 0.543 4.891 4.350 -0.002 0.000 0.282 615 T C -0.096 174.692 174.700 0.147 0.000 1.010 615 T CA 0.402 62.558 62.100 0.093 0.000 0.928 615 T CB -0.459 68.456 68.868 0.078 0.000 1.154 615 T HN 1.241 nan 8.240 nan 0.000 0.516 616 F N 3.049 122.987 119.950 -0.021 0.000 2.543 616 F HA 0.442 4.967 4.527 -0.002 0.000 0.375 616 F C 0.595 176.395 175.800 -0.000 0.000 1.075 616 F CA 0.363 58.337 58.000 -0.043 0.000 1.225 616 F CB 0.532 39.380 39.000 -0.253 0.000 1.099 616 F HN 0.123 nan 8.300 nan 0.000 0.561 617 T N 4.141 118.347 114.554 -0.581 0.000 2.886 617 T HA 0.162 4.511 4.350 -0.002 0.000 0.259 617 T C 0.220 174.342 174.700 -0.964 0.000 1.125 617 T CA -0.146 61.631 62.100 -0.537 0.000 0.988 617 T CB 0.601 69.339 68.868 -0.216 0.000 2.203 617 T HN 0.698 nan 8.240 nan 0.000 0.552 618 D N -1.306 118.828 120.400 -0.443 0.000 2.345 618 D HA 0.099 4.737 4.640 -0.002 0.000 0.290 618 D C 1.494 177.767 176.300 -0.045 0.000 1.107 618 D CA 0.334 54.165 54.000 -0.281 0.000 0.836 618 D CB 0.292 40.992 40.800 -0.166 0.000 1.406 618 D HN 0.385 nan 8.370 nan 0.000 0.532 619 T N 0.210 114.735 114.554 -0.049 0.000 2.668 619 T HA -0.035 4.314 4.350 -0.002 0.000 0.258 619 T C 1.341 176.096 174.700 0.093 0.000 1.051 619 T CA 1.607 63.719 62.100 0.020 0.000 1.155 619 T CB -0.833 68.023 68.868 -0.020 0.000 0.864 619 T HN 0.306 nan 8.240 nan 0.000 0.413 620 T N 1.299 115.852 114.554 -0.002 0.000 2.906 620 T HA 0.040 4.388 4.350 -0.002 0.000 0.320 620 T C -0.503 174.213 174.700 0.027 0.000 1.088 620 T CA -0.297 61.761 62.100 -0.071 0.000 1.120 620 T CB 0.072 68.752 68.868 -0.313 0.000 1.000 620 T HN 0.292 nan 8.240 nan 0.000 0.550 621 H N 1.320 120.253 119.070 -0.229 0.000 2.476 621 H HA 0.499 5.054 4.556 -0.002 0.000 0.328 621 H C -0.797 174.405 175.328 -0.210 0.000 1.073 621 H CA -0.697 55.295 56.048 -0.092 0.000 1.229 621 H CB 0.497 30.222 29.762 -0.062 0.000 1.432 621 H HN 0.637 nan 8.280 nan 0.000 0.477 622 Y N 3.296 123.650 120.300 0.091 0.000 2.496 622 Y HA 0.363 4.912 4.550 -0.002 0.000 0.331 622 Y C -2.093 173.740 175.900 -0.113 0.000 1.140 622 Y CA -2.733 55.377 58.100 0.016 0.000 1.166 622 Y CB 1.059 39.570 38.460 0.085 0.000 1.249 622 Y HN 0.521 nan 8.280 nan 0.000 0.479 623 P HA 0.139 nan 4.420 nan 0.000 0.282 623 P C -1.071 176.051 177.300 -0.297 0.000 1.249 623 P CA -0.262 62.543 63.100 -0.492 0.000 0.806 623 P CB 1.742 32.625 31.700 -1.361 0.000 0.984 624 L N 4.023 125.139 121.223 -0.178 0.000 2.282 624 L HA 0.382 4.721 4.340 -0.002 0.000 0.288 624 L C -0.698 176.263 176.870 0.150 0.000 1.033 624 L CA -0.981 53.851 54.840 -0.014 0.000 0.807 624 L CB 1.203 43.246 42.059 -0.028 0.000 1.209 624 L HN 0.297 nan 8.230 nan 0.000 0.423 625 L N 6.802 128.099 121.223 0.123 0.000 2.324 625 L HA 0.394 4.733 4.340 -0.002 0.000 0.274 625 L C -0.843 176.057 176.870 0.051 0.000 1.012 625 L CA -0.094 54.801 54.840 0.093 0.000 0.859 625 L CB 1.315 43.377 42.059 0.006 0.000 1.224 625 L HN 0.537 nan 8.230 nan 0.000 0.429 626 L N 6.127 127.428 121.223 0.130 0.000 2.315 626 L HA 0.401 4.739 4.340 -0.002 0.000 0.283 626 L C -0.953 176.003 176.870 0.143 0.000 1.089 626 L CA -0.349 54.579 54.840 0.147 0.000 0.833 626 L CB 1.080 43.295 42.059 0.260 0.000 1.170 626 L HN 0.412 nan 8.230 nan 0.000 0.442 627 V N 6.766 126.756 119.914 0.126 0.000 2.311 627 V HA 0.228 4.347 4.120 -0.002 0.000 0.275 627 V C 0.037 176.243 176.094 0.186 0.000 1.022 627 V CA -0.368 62.061 62.300 0.214 0.000 0.830 627 V CB 1.602 33.519 31.823 0.157 0.000 1.012 627 V HN 0.565 nan 8.190 nan 0.000 0.452 628 V N 4.474 124.501 119.914 0.187 0.000 2.513 628 V HA 0.564 4.682 4.120 -0.002 0.000 0.299 628 V C 0.118 176.300 176.094 0.146 0.000 1.035 628 V CA 0.111 62.495 62.300 0.139 0.000 0.889 628 V CB 2.116 33.995 31.823 0.093 0.000 0.988 628 V HN 0.923 nan 8.190 nan 0.000 0.440 629 D N 4.413 124.910 120.400 0.162 0.000 3.013 629 D HA 0.339 4.978 4.640 -0.002 0.000 0.256 629 D C 1.323 177.769 176.300 0.243 0.000 1.573 629 D CA 1.380 55.494 54.000 0.189 0.000 1.197 629 D CB 0.256 41.167 40.800 0.185 0.000 1.041 629 D HN 1.362 nan 8.370 nan 0.000 0.304 630 G N 0.032 108.956 108.800 0.207 0.000 2.143 630 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.248 630 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.248 630 G C 0.155 175.142 174.900 0.145 0.000 0.991 630 G CA 0.680 45.907 45.100 0.212 0.000 0.689 630 G HN 0.530 nan 8.290 nan 0.000 0.522 631 T N 3.576 118.178 114.554 0.080 0.000 2.853 631 T HA 0.422 4.770 4.350 -0.002 0.000 0.298 631 T C -1.621 172.913 174.700 -0.277 0.000 0.978 631 T CA -0.072 61.895 62.100 -0.221 0.000 1.152 631 T CB 1.387 70.270 68.868 0.026 0.000 0.914 631 T HN 0.277 nan 8.240 nan 0.000 0.539 632 P HA 0.111 nan 4.420 nan 0.000 0.260 632 P C 0.996 178.182 177.300 -0.190 0.000 1.185 632 P CA 0.605 63.442 63.100 -0.439 0.000 0.763 632 P CB 0.388 31.537 31.700 -0.918 0.000 0.776 633 G N 2.382 111.106 108.800 -0.125 0.000 2.279 633 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.223 633 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.223 633 G C 0.480 175.340 174.900 -0.066 0.000 1.015 633 G CA 0.293 45.328 45.100 -0.107 0.000 0.621 633 G HN 0.818 nan 8.290 nan 0.000 0.506 634 S N -0.328 115.385 115.700 0.022 0.000 2.633 634 S HA 0.609 5.078 4.470 -0.002 0.000 0.257 634 S C 0.068 174.792 174.600 0.207 0.000 1.265 634 S CA 0.852 59.133 58.200 0.134 0.000 0.980 634 S CB 1.623 64.907 63.200 0.140 0.000 1.017 634 S HN 1.131 nan 8.310 nan 0.000 0.577 635 Q N -0.879 119.102 119.800 0.302 0.000 2.263 635 Q HA 0.417 4.755 4.340 -0.002 0.000 0.262 635 Q C -0.834 175.295 176.000 0.215 0.000 0.984 635 Q CA -0.480 55.513 55.803 0.315 0.000 0.813 635 Q CB 1.707 30.740 28.738 0.492 0.000 1.299 635 Q HN 0.712 nan 8.270 nan 0.000 0.428 636 S N 1.761 117.563 115.700 0.171 0.000 2.503 636 S HA 0.142 4.611 4.470 -0.002 0.000 0.215 636 S C 0.160 174.834 174.600 0.123 0.000 1.003 636 S CA 0.073 58.354 58.200 0.136 0.000 0.910 636 S CB 0.692 63.966 63.200 0.124 0.000 0.790 636 S HN 0.486 nan 8.310 nan 0.000 0.514 637 V N 2.497 122.500 119.914 0.149 0.000 2.294 637 V HA 0.800 4.919 4.120 -0.002 0.000 0.272 637 V C -0.116 176.092 176.094 0.190 0.000 1.027 637 V CA -0.386 62.023 62.300 0.180 0.000 0.823 637 V CB 0.201 32.144 31.823 0.200 0.000 1.030 637 V HN 0.320 nan 8.190 nan 0.000 0.457 638 A N 3.390 126.326 122.820 0.193 0.000 2.587 638 A HA 0.714 5.033 4.320 -0.002 0.000 0.293 638 A C -0.074 177.620 177.584 0.182 0.000 1.087 638 A CA -0.660 51.489 52.037 0.186 0.000 0.692 638 A CB 1.357 20.487 19.000 0.216 0.000 1.291 638 A HN 0.668 nan 8.150 nan 0.000 0.407 639 E N 0.877 121.191 120.200 0.191 0.000 2.303 639 E HA 0.074 4.422 4.350 -0.002 0.000 0.211 639 E C -0.190 176.450 176.600 0.068 0.000 1.223 639 E CA 0.101 56.597 56.400 0.160 0.000 1.344 639 E CB -0.063 29.685 29.700 0.080 0.000 1.299 639 E HN 0.387 nan 8.360 nan 0.000 0.441 640 K N 0.406 120.724 120.400 -0.137 0.000 2.107 640 K HA 0.218 4.536 4.320 -0.002 0.000 0.251 640 K C -0.386 176.175 176.600 -0.065 0.000 1.012 640 K CA -0.631 55.472 56.287 -0.307 0.000 0.920 640 K CB 0.693 32.849 32.500 -0.572 0.000 1.033 640 K HN 0.009 nan 8.250 nan 0.000 0.478 641 F N 2.213 122.065 119.950 -0.162 0.000 2.350 641 F HA 0.198 4.724 4.527 -0.002 0.000 0.365 641 F C -0.466 175.284 175.800 -0.083 0.000 1.122 641 F CA -0.090 57.852 58.000 -0.096 0.000 1.139 641 F CB 0.435 39.390 39.000 -0.075 0.000 1.220 641 F HN 0.382 nan 8.300 nan 0.000 0.499 642 E N 4.315 124.139 120.200 -0.626 0.000 2.317 642 E HA 0.613 4.962 4.350 -0.002 0.000 0.270 642 E C -1.511 174.718 176.600 -0.618 0.000 0.885 642 E CA -1.116 54.971 56.400 -0.521 0.000 0.760 642 E CB 2.862 32.394 29.700 -0.279 0.000 1.227 642 E HN 0.403 nan 8.360 nan 0.000 0.434 643 V N -0.039 119.603 119.914 -0.454 0.000 2.532 643 V HA 0.660 4.779 4.120 -0.002 0.000 0.294 643 V C -0.335 175.598 176.094 -0.267 0.000 1.036 643 V CA -0.632 61.451 62.300 -0.361 0.000 0.876 643 V CB 0.770 32.418 31.823 -0.291 0.000 1.012 643 V HN 0.739 nan 8.190 nan 0.000 0.432 644 S N 3.264 118.768 115.700 -0.325 0.000 2.911 644 S HA 0.584 5.053 4.470 -0.002 0.000 0.319 644 S C 0.397 174.732 174.600 -0.442 0.000 1.154 644 S CA -0.194 57.797 58.200 -0.347 0.000 0.857 644 S CB 1.112 64.112 63.200 -0.332 0.000 1.279 644 S HN 1.444 nan 8.310 nan 0.000 0.593 645 W N 0.988 121.863 121.300 -0.709 0.000 2.424 645 W HA 0.098 4.757 4.660 -0.002 0.000 0.264 645 W C 1.112 177.462 176.519 -0.283 0.000 1.229 645 W CA 1.439 58.498 57.345 -0.476 0.000 1.208 645 W CB -0.652 28.450 29.460 -0.597 0.000 1.127 645 W HN 0.765 nan 8.180 nan 0.000 0.588 646 E N 0.509 119.833 120.200 -1.460 0.000 2.072 646 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 646 E C 2.117 178.392 176.600 -0.541 0.000 0.985 646 E CA 1.995 57.704 56.400 -1.151 0.000 0.801 646 E CB -0.540 28.488 29.700 -1.121 0.000 0.750 646 E HN 0.243 nan 8.360 nan 0.000 0.452 647 T N 1.066 115.352 114.554 -0.446 0.000 2.720 647 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 647 T C 2.132 176.730 174.700 -0.171 0.000 1.037 647 T CA 1.231 63.169 62.100 -0.271 0.000 1.144 647 T CB -0.234 68.486 68.868 -0.247 0.000 0.864 647 T HN -0.019 nan 8.240 nan 0.000 0.444 648 V N 1.602 121.429 119.914 -0.145 0.000 2.343 648 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 648 V C 2.609 178.757 176.094 0.091 0.000 1.051 648 V CA 1.350 63.641 62.300 -0.014 0.000 1.036 648 V CB -0.588 31.273 31.823 0.063 0.000 0.654 648 V HN 0.425 nan 8.190 nan 0.000 0.451 649 M N -0.418 119.215 119.600 0.056 0.000 2.159 649 M HA -0.117 4.362 4.480 -0.002 0.000 0.263 649 M C 2.179 178.546 176.300 0.112 0.000 1.063 649 M CA 1.639 57.030 55.300 0.152 0.000 1.110 649 M CB -0.979 31.648 32.600 0.044 0.000 1.374 649 M HN 0.316 nan 8.290 nan 0.000 0.411 650 V N -1.221 118.685 119.914 -0.013 0.000 2.302 650 V HA -0.172 3.947 4.120 -0.002 0.000 0.243 650 V C 2.494 178.589 176.094 0.002 0.000 1.036 650 V CA 1.827 64.111 62.300 -0.026 0.000 1.020 650 V CB -0.871 30.886 31.823 -0.111 0.000 0.657 650 V HN 0.456 nan 8.190 nan 0.000 0.453 651 S N 0.071 115.757 115.700 -0.023 0.000 2.343 651 S HA -0.179 4.289 4.470 -0.002 0.000 0.212 651 S C 2.214 176.793 174.600 -0.035 0.000 1.033 651 S CA 2.089 60.277 58.200 -0.021 0.000 1.004 651 S CB -0.424 62.755 63.200 -0.034 0.000 0.977 651 S HN 0.533 nan 8.310 nan 0.000 0.427 652 S N 0.179 115.825 115.700 -0.090 0.000 2.423 652 S HA 0.009 4.477 4.470 -0.002 0.000 0.231 652 S C 0.988 175.303 174.600 -0.474 0.000 1.014 652 S CA 0.733 58.766 58.200 -0.278 0.000 0.965 652 S CB -0.304 62.670 63.200 -0.377 0.000 0.785 652 S HN 0.630 nan 8.310 nan 0.000 0.495 653 H N -0.343 118.774 119.070 0.078 0.000 2.662 653 H HA 0.294 4.849 4.556 -0.002 0.000 0.268 653 H C 1.034 176.440 175.328 0.129 0.000 1.152 653 H CA 0.115 56.229 56.048 0.110 0.000 1.072 653 H CB -0.052 29.796 29.762 0.143 0.000 1.660 653 H HN 0.361 nan 8.280 nan 0.000 0.584 654 G N 2.052 110.956 108.800 0.173 0.000 2.172 654 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.244 654 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.244 654 G C -0.098 174.968 174.900 0.277 0.000 0.743 654 G CA 0.569 45.801 45.100 0.219 0.000 1.146 654 G HN 0.656 nan 8.290 nan 0.000 0.327 655 A N 1.262 124.189 122.820 0.179 0.000 2.572 655 A HA 0.951 5.270 4.320 -0.002 0.000 0.295 655 A C -0.021 177.563 177.584 -0.001 0.000 1.072 655 A CA -0.079 52.036 52.037 0.131 0.000 0.691 655 A CB 1.940 21.039 19.000 0.166 0.000 1.291 655 A HN 2.148 nan 8.150 nan 0.000 0.404 656 V N 0.546 120.431 119.914 -0.047 0.000 2.394 656 V HA 0.775 4.893 4.120 -0.002 0.000 0.282 656 V C 0.187 176.230 176.094 -0.085 0.000 1.031 656 V CA -0.450 61.770 62.300 -0.134 0.000 0.881 656 V CB 0.583 32.300 31.823 -0.175 0.000 0.982 656 V HN 1.626 nan 8.190 nan 0.000 0.451 657 V N 3.681 123.522 119.914 -0.121 0.000 2.532 657 V HA 0.893 5.012 4.120 -0.002 0.000 0.295 657 V C -0.203 175.831 176.094 -0.099 0.000 1.041 657 V CA -0.451 61.786 62.300 -0.104 0.000 0.926 657 V CB 1.491 33.216 31.823 -0.164 0.000 0.992 657 V HN 0.830 nan 8.190 nan 0.000 0.457 658 V N 4.367 124.252 119.914 -0.049 0.000 2.588 658 V HA 0.596 4.714 4.120 -0.002 0.000 0.304 658 V C -0.098 175.996 176.094 0.001 0.000 1.042 658 V CA -0.705 61.575 62.300 -0.033 0.000 0.877 658 V CB 1.601 33.419 31.823 -0.007 0.000 0.996 658 V HN 1.029 nan 8.190 nan 0.000 0.425 659 K N 2.635 123.032 120.400 -0.005 0.000 2.318 659 K HA 0.843 5.161 4.320 -0.002 0.000 0.249 659 K C -1.206 175.423 176.600 0.050 0.000 0.942 659 K CA -0.496 55.810 56.287 0.032 0.000 0.808 659 K CB 2.287 34.800 32.500 0.023 0.000 1.189 659 K HN 0.772 nan 8.250 nan 0.000 0.428 660 C N 1.381 120.724 119.300 0.073 0.000 2.985 660 C HA 0.414 4.873 4.460 -0.002 0.000 0.332 660 C C -1.798 173.244 174.990 0.087 0.000 1.164 660 C CA -0.672 58.394 59.018 0.079 0.000 1.347 660 C CB 1.205 28.988 27.740 0.071 0.000 1.764 660 C HN 0.819 nan 8.230 nan 0.000 0.489 661 D N 3.552 124.006 120.400 0.090 0.000 2.472 661 D HA 0.453 5.091 4.640 -0.002 0.000 0.234 661 D C 0.639 176.971 176.300 0.054 0.000 1.088 661 D CA 0.367 54.418 54.000 0.084 0.000 0.882 661 D CB 1.515 42.380 40.800 0.109 0.000 1.037 661 D HN 0.899 nan 8.370 nan 0.000 0.520 662 G N 1.372 110.193 108.800 0.035 0.000 2.489 662 G HA2 0.198 4.157 3.960 -0.002 0.000 0.271 662 G HA3 0.198 4.157 3.960 -0.002 0.000 0.271 662 G C 0.278 175.138 174.900 -0.066 0.000 1.427 662 G CA -0.723 44.376 45.100 -0.000 0.000 1.057 662 G HN 0.335 nan 8.290 nan 0.000 0.532 663 R N -0.379 120.045 120.500 -0.125 0.000 2.590 663 R HA 0.406 4.744 4.340 -0.002 0.000 0.274 663 R C 0.793 177.008 176.300 -0.142 0.000 1.061 663 R CA 0.448 56.410 56.100 -0.230 0.000 1.081 663 R CB 0.246 30.359 30.300 -0.313 0.000 0.984 663 R HN 1.442 nan 8.270 nan 0.000 0.448 664 G N 1.227 109.934 108.800 -0.154 0.000 2.253 664 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.209 664 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.209 664 G C 0.031 174.861 174.900 -0.117 0.000 0.997 664 G CA 0.020 45.055 45.100 -0.108 0.000 0.640 664 G HN 0.601 nan 8.290 nan 0.000 0.496 665 S N 0.625 116.266 115.700 -0.098 0.000 2.580 665 S HA 0.525 4.994 4.470 -0.002 0.000 0.266 665 S C 1.074 175.609 174.600 -0.110 0.000 1.354 665 S CA 0.400 58.569 58.200 -0.051 0.000 1.008 665 S CB 1.131 64.336 63.200 0.010 0.000 0.898 665 S HN 1.269 nan 8.310 nan 0.000 0.555 666 G N -0.664 108.072 108.800 -0.107 0.000 2.642 666 G HA2 0.557 4.516 3.960 -0.002 0.000 0.291 666 G HA3 0.557 4.516 3.960 -0.002 0.000 0.291 666 G C -0.662 174.129 174.900 -0.181 0.000 1.345 666 G CA -0.927 43.972 45.100 -0.335 0.000 1.043 666 G HN 0.622 nan 8.290 nan 0.000 0.528 667 F N -1.868 118.089 119.950 0.011 0.000 3.069 667 F HA -0.178 4.348 4.527 -0.002 0.000 0.285 667 F C 1.110 176.952 175.800 0.070 0.000 0.827 667 F CA 1.176 59.206 58.000 0.049 0.000 1.108 667 F CB -1.773 37.275 39.000 0.080 0.000 1.252 667 F HN 0.429 nan 8.300 nan 0.000 0.483 668 Q N -0.239 119.588 119.800 0.045 0.000 2.275 668 Q HA 0.465 4.803 4.340 -0.002 0.000 0.314 668 Q C 0.647 176.423 176.000 -0.374 0.000 0.851 668 Q CA 0.049 55.877 55.803 0.042 0.000 1.083 668 Q CB 1.190 29.998 28.738 0.116 0.000 1.341 668 Q HN 0.576 nan 8.270 nan 0.000 0.402 669 G N 0.257 108.553 108.800 -0.839 0.000 2.797 669 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.686 669 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.686 669 G C 0.626 175.119 174.900 -0.679 0.000 1.452 669 G CA -0.059 44.258 45.100 -1.304 0.000 0.986 669 G HN 0.206 nan 8.290 nan 0.000 0.595 670 T N 1.514 115.687 114.554 -0.635 0.000 2.624 670 T HA -0.293 4.056 4.350 -0.002 0.000 0.266 670 T C 2.439 176.743 174.700 -0.660 0.000 1.050 670 T CA 2.308 63.983 62.100 -0.709 0.000 1.163 670 T CB -0.283 68.234 68.868 -0.585 0.000 0.861 670 T HN 0.795 nan 8.240 nan 0.000 0.443 671 K N 0.186 120.375 120.400 -0.352 0.000 2.034 671 K HA -0.191 4.127 4.320 -0.002 0.000 0.214 671 K C 2.303 178.840 176.600 -0.105 0.000 1.051 671 K CA 1.775 57.992 56.287 -0.116 0.000 0.931 671 K CB -0.429 32.111 32.500 0.066 0.000 0.715 671 K HN 0.217 nan 8.250 nan 0.000 0.446 672 L N 1.268 122.397 121.223 -0.156 0.000 1.989 672 L HA -0.172 4.167 4.340 -0.002 0.000 0.211 672 L C 2.229 178.883 176.870 -0.361 0.000 1.071 672 L CA 1.483 56.061 54.840 -0.436 0.000 0.749 672 L CB -0.775 41.084 42.059 -0.334 0.000 0.890 672 L HN 0.333 nan 8.230 nan 0.000 0.431 673 L N -0.245 120.766 121.223 -0.353 0.000 1.990 673 L HA -0.299 4.040 4.340 -0.002 0.000 0.213 673 L C 2.367 179.157 176.870 -0.133 0.000 1.072 673 L CA 2.225 56.884 54.840 -0.302 0.000 0.755 673 L CB -1.015 40.751 42.059 -0.489 0.000 0.889 673 L HN 0.515 nan 8.230 nan 0.000 0.432 674 H N -1.794 117.069 119.070 -0.346 0.000 2.559 674 H HA -0.079 4.476 4.556 -0.002 0.000 0.273 674 H C 1.707 176.989 175.328 -0.076 0.000 1.000 674 H CA 0.357 56.200 56.048 -0.341 0.000 1.195 674 H CB 0.282 29.763 29.762 -0.468 0.000 1.368 674 H HN 0.416 nan 8.280 nan 0.000 0.592 675 E N 1.027 121.236 120.200 0.015 0.000 2.267 675 E HA -0.129 4.220 4.350 -0.002 0.000 0.197 675 E C 1.990 178.614 176.600 0.041 0.000 0.998 675 E CA 0.999 57.402 56.400 0.004 0.000 0.830 675 E CB 0.088 29.717 29.700 -0.120 0.000 0.751 675 E HN 0.483 nan 8.360 nan 0.000 0.491 676 V N -1.458 118.500 119.914 0.075 0.000 3.649 676 V HA 0.232 4.351 4.120 -0.002 0.000 0.275 676 V C 0.990 177.134 176.094 0.083 0.000 1.281 676 V CA -0.102 62.226 62.300 0.046 0.000 1.143 676 V CB -0.592 31.210 31.823 -0.035 0.000 0.892 676 V HN -0.008 nan 8.190 nan 0.000 0.441 677 R N 2.216 122.852 120.500 0.226 0.000 2.494 677 R HA 0.033 4.371 4.340 -0.002 0.000 0.291 677 R C 1.137 177.480 176.300 0.071 0.000 0.953 677 R CA 0.900 57.140 56.100 0.234 0.000 1.098 677 R CB -0.574 29.876 30.300 0.249 0.000 0.911 677 R HN 0.586 nan 8.270 nan 0.000 0.407 678 R N 2.409 122.908 120.500 -0.002 0.000 4.023 678 R HA -0.286 4.053 4.340 -0.002 0.000 0.368 678 R C 0.022 176.304 176.300 -0.030 0.000 1.187 678 R CA 1.886 57.962 56.100 -0.040 0.000 1.089 678 R CB -1.155 29.148 30.300 0.005 0.000 1.574 678 R HN 0.728 nan 8.270 nan 0.000 0.564 679 R N 0.290 120.773 120.500 -0.028 0.000 2.600 679 R HA 0.172 4.511 4.340 -0.002 0.000 0.392 679 R C -0.366 175.921 176.300 -0.022 0.000 1.032 679 R CA -0.746 55.353 56.100 -0.003 0.000 1.139 679 R CB 0.480 30.792 30.300 0.020 0.000 1.400 679 R HN -0.118 nan 8.270 nan 0.000 0.566 680 L N 1.271 122.438 121.223 -0.094 0.000 2.720 680 L HA -0.119 4.220 4.340 -0.002 0.000 0.289 680 L C 1.420 178.337 176.870 0.079 0.000 1.232 680 L CA 2.041 56.827 54.840 -0.089 0.000 0.915 680 L CB 0.046 41.880 42.059 -0.376 0.000 1.184 680 L HN 0.653 nan 8.230 nan 0.000 0.491 681 G N 2.549 111.419 108.800 0.117 0.000 2.205 681 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.261 681 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.261 681 G C 0.670 175.270 174.900 -0.500 0.000 0.980 681 G CA 0.626 45.647 45.100 -0.132 0.000 0.632 681 G HN 0.687 nan 8.290 nan 0.000 0.533 682 L N 0.503 121.623 121.223 -0.172 0.000 2.116 682 L HA 0.462 4.800 4.340 -0.002 0.000 0.200 682 L C 2.762 179.595 176.870 -0.062 0.000 1.084 682 L CA 2.018 56.806 54.840 -0.087 0.000 0.766 682 L CB -0.838 41.240 42.059 0.032 0.000 0.930 682 L HN 0.258 nan 8.230 nan 0.000 0.453 683 L N 0.504 121.710 121.223 -0.028 0.000 1.970 683 L HA -0.202 4.136 4.340 -0.002 0.000 0.212 683 L C 2.661 179.519 176.870 -0.021 0.000 1.071 683 L CA 1.836 56.670 54.840 -0.009 0.000 0.751 683 L CB -1.321 40.734 42.059 -0.007 0.000 0.889 683 L HN 0.460 nan 8.230 nan 0.000 0.432 684 E N 1.189 121.369 120.200 -0.034 0.000 2.284 684 E HA -0.304 4.045 4.350 -0.002 0.000 0.200 684 E C 1.711 178.291 176.600 -0.032 0.000 1.008 684 E CA 1.849 58.239 56.400 -0.018 0.000 0.829 684 E CB -0.430 29.282 29.700 0.021 0.000 0.744 684 E HN 0.715 nan 8.360 nan 0.000 0.491 685 E N 2.314 122.463 120.200 -0.085 0.000 2.072 685 E HA -0.154 4.195 4.350 -0.002 0.000 0.190 685 E C 1.855 178.478 176.600 0.038 0.000 0.982 685 E CA 1.459 57.834 56.400 -0.042 0.000 0.803 685 E CB -0.091 29.579 29.700 -0.050 0.000 0.755 685 E HN 0.290 nan 8.360 nan 0.000 0.453 686 K N 0.281 120.702 120.400 0.035 0.000 2.001 686 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 686 K C 1.961 178.594 176.600 0.054 0.000 1.048 686 K CA 1.530 57.849 56.287 0.054 0.000 0.932 686 K CB -0.258 32.272 32.500 0.050 0.000 0.715 686 K HN 0.132 nan 8.250 nan 0.000 0.437 687 D N 0.761 121.187 120.400 0.043 0.000 2.133 687 D HA -0.164 4.475 4.640 -0.002 0.000 0.195 687 D C 2.143 178.478 176.300 0.059 0.000 0.997 687 D CA 1.123 55.151 54.000 0.047 0.000 0.840 687 D CB -0.022 40.797 40.800 0.032 0.000 0.947 687 D HN 0.106 nan 8.370 nan 0.000 0.452 688 Q N -0.618 119.219 119.800 0.063 0.000 2.083 688 Q HA -0.006 4.333 4.340 -0.002 0.000 0.198 688 Q C 2.120 178.186 176.000 0.110 0.000 0.969 688 Q CA 0.715 56.569 55.803 0.086 0.000 0.838 688 Q CB -0.258 28.531 28.738 0.085 0.000 0.900 688 Q HN 0.332 nan 8.270 nan 0.000 0.436 689 M N 0.554 120.223 119.600 0.114 0.000 2.213 689 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 689 M C 1.871 178.215 176.300 0.074 0.000 1.062 689 M CA 1.243 56.617 55.300 0.123 0.000 1.105 689 M CB -0.775 31.897 32.600 0.121 0.000 1.385 689 M HN 0.113 nan 8.290 nan 0.000 0.417 690 E N 0.340 120.578 120.200 0.064 0.000 2.106 690 E HA -0.027 4.322 4.350 -0.002 0.000 0.192 690 E C 1.906 178.530 176.600 0.040 0.000 0.984 690 E CA 1.588 58.017 56.400 0.047 0.000 0.806 690 E CB -0.155 29.575 29.700 0.051 0.000 0.750 690 E HN 0.391 nan 8.360 nan 0.000 0.458 691 A N -0.228 122.623 122.820 0.051 0.000 2.014 691 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 691 A C 2.366 179.967 177.584 0.029 0.000 1.163 691 A CA 1.310 53.373 52.037 0.044 0.000 0.652 691 A CB -0.371 18.663 19.000 0.056 0.000 0.808 691 A HN 0.184 nan 8.150 nan 0.000 0.449 692 V N -0.439 119.498 119.914 0.038 0.000 2.323 692 V HA -0.179 3.940 4.120 -0.002 0.000 0.244 692 V C 2.619 178.689 176.094 -0.040 0.000 1.041 692 V CA 2.083 64.385 62.300 0.004 0.000 1.025 692 V CB -0.752 31.079 31.823 0.013 0.000 0.656 692 V HN 0.438 nan 8.190 nan 0.000 0.451 693 R N 1.162 121.647 120.500 -0.026 0.000 2.082 693 R HA -0.157 4.181 4.340 -0.002 0.000 0.234 693 R C 2.592 178.868 176.300 -0.041 0.000 1.136 693 R CA 2.223 58.300 56.100 -0.038 0.000 0.935 693 R CB -1.407 28.885 30.300 -0.014 0.000 0.842 693 R HN 0.721 nan 8.270 nan 0.000 0.430 694 T N -2.172 112.370 114.554 -0.021 0.000 2.897 694 T HA -0.186 4.163 4.350 -0.002 0.000 0.271 694 T C 1.710 176.381 174.700 -0.049 0.000 1.084 694 T CA 1.527 63.613 62.100 -0.023 0.000 1.123 694 T CB -0.144 68.725 68.868 0.001 0.000 0.865 694 T HN 0.080 nan 8.240 nan 0.000 0.496 695 M N -0.298 119.266 119.600 -0.061 0.000 2.435 695 M HA 0.418 4.897 4.480 -0.002 0.000 0.265 695 M C 1.592 177.797 176.300 -0.159 0.000 1.104 695 M CA 0.579 55.821 55.300 -0.098 0.000 1.140 695 M CB -0.343 32.218 32.600 -0.066 0.000 1.372 695 M HN 0.180 nan 8.290 nan 0.000 0.456 696 L N -0.004 121.143 121.223 -0.127 0.000 2.156 696 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 696 L C 1.970 178.753 176.870 -0.145 0.000 1.095 696 L CA 1.629 56.386 54.840 -0.139 0.000 0.770 696 L CB -0.662 41.328 42.059 -0.114 0.000 0.914 696 L HN 0.229 nan 8.230 nan 0.000 0.439 697 K N -0.440 119.887 120.400 -0.122 0.000 2.103 697 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 697 K C 0.568 177.077 176.600 -0.153 0.000 1.048 697 K CA 0.486 56.710 56.287 -0.105 0.000 0.930 697 K CB -0.190 32.270 32.500 -0.067 0.000 0.716 697 K HN 0.270 nan 8.250 nan 0.000 0.444 698 E N 0.923 120.972 120.200 -0.252 0.000 2.461 698 E HA -0.143 4.206 4.350 -0.002 0.000 0.263 698 E C 0.767 177.131 176.600 -0.392 0.000 1.143 698 E CA 0.438 56.597 56.400 -0.402 0.000 0.994 698 E CB 0.468 29.608 29.700 -0.934 0.000 0.973 698 E HN 0.080 nan 8.360 nan 0.000 0.457 699 Q N 0.437 120.043 119.800 -0.322 0.000 2.384 699 Q HA -0.026 4.313 4.340 -0.002 0.000 0.207 699 Q C 0.644 176.369 176.000 -0.458 0.000 0.904 699 Q CA 0.411 56.053 55.803 -0.268 0.000 0.933 699 Q CB 0.064 28.764 28.738 -0.063 0.000 1.077 699 Q HN 0.582 nan 8.270 nan 0.000 0.522 700 Y N -0.812 119.394 120.300 -0.157 0.000 2.547 700 Y HA 0.435 4.984 4.550 -0.002 0.000 0.325 700 Y C 0.056 175.987 175.900 0.052 0.000 1.165 700 Y CA -0.815 57.275 58.100 -0.016 0.000 1.300 700 Y CB 0.040 38.706 38.460 0.343 0.000 1.126 700 Y HN -0.015 nan 8.280 nan 0.000 0.513 701 I N 2.526 122.924 120.570 -0.286 0.000 2.644 701 I HA 0.267 4.436 4.170 -0.002 0.000 0.291 701 I C -1.925 174.105 176.117 -0.144 0.000 1.180 701 I CA -0.804 60.413 61.300 -0.139 0.000 1.040 701 I CB 2.307 40.188 38.000 -0.199 0.000 1.255 701 I HN 0.331 nan 8.210 nan 0.000 0.422 702 D N 7.247 127.643 120.400 -0.006 0.000 2.349 702 D HA 0.220 4.859 4.640 -0.002 0.000 0.232 702 D C 0.817 177.114 176.300 -0.006 0.000 1.071 702 D CA -0.592 53.453 54.000 0.075 0.000 0.832 702 D CB 1.824 42.721 40.800 0.161 0.000 1.086 702 D HN 0.714 nan 8.370 nan 0.000 0.504 703 R N 2.247 122.735 120.500 -0.019 0.000 2.198 703 R HA -0.271 4.068 4.340 -0.002 0.000 0.258 703 R C 1.369 177.649 176.300 -0.034 0.000 1.173 703 R CA 2.488 58.560 56.100 -0.046 0.000 0.991 703 R CB -0.590 29.687 30.300 -0.038 0.000 0.879 703 R HN 0.651 nan 8.270 nan 0.000 0.460 704 T N -1.812 112.736 114.554 -0.010 0.000 2.867 704 T HA -0.089 4.259 4.350 -0.002 0.000 0.268 704 T C 1.091 175.810 174.700 0.031 0.000 1.057 704 T CA 0.855 62.960 62.100 0.008 0.000 1.136 704 T CB -0.120 68.754 68.868 0.010 0.000 0.874 704 T HN 0.319 nan 8.240 nan 0.000 0.466 705 R N 1.357 121.856 120.500 -0.002 0.000 3.050 705 R HA 0.546 4.885 4.340 -0.002 0.000 0.275 705 R C -1.411 174.916 176.300 0.045 0.000 1.373 705 R CA -0.332 55.781 56.100 0.022 0.000 1.612 705 R CB 1.171 31.354 30.300 -0.195 0.000 1.218 705 R HN 0.200 nan 8.270 nan 0.000 0.621 706 V N 1.276 121.285 119.914 0.157 0.000 2.417 706 V HA 0.732 4.850 4.120 -0.002 0.000 0.291 706 V C 0.053 176.397 176.094 0.415 0.000 1.024 706 V CA -0.778 61.614 62.300 0.153 0.000 0.861 706 V CB 1.537 33.269 31.823 -0.151 0.000 0.985 706 V HN 0.646 nan 8.190 nan 0.000 0.436 707 A N 4.003 127.127 122.820 0.508 0.000 2.479 707 A HA 0.966 5.284 4.320 -0.002 0.000 0.296 707 A C -1.168 176.644 177.584 0.379 0.000 1.121 707 A CA -0.748 51.570 52.037 0.469 0.000 0.743 707 A CB 2.315 21.408 19.000 0.154 0.000 1.323 707 A HN 1.054 nan 8.150 nan 0.000 0.415 708 V N 0.894 120.982 119.914 0.291 0.000 2.925 708 V HA 0.875 4.993 4.120 -0.002 0.000 0.311 708 V C -1.859 174.449 176.094 0.356 0.000 1.104 708 V CA -0.656 61.744 62.300 0.166 0.000 0.954 708 V CB 1.788 33.501 31.823 -0.183 0.000 1.022 708 V HN 1.270 nan 8.190 nan 0.000 0.427 709 F N 4.237 124.293 119.950 0.177 0.000 2.601 709 F HA 0.949 5.475 4.527 -0.002 0.000 0.309 709 F C -0.171 175.752 175.800 0.205 0.000 1.089 709 F CA 0.319 58.513 58.000 0.324 0.000 0.940 709 F CB 2.330 41.632 39.000 0.504 0.000 1.273 709 F HN 0.884 nan 8.300 nan 0.000 0.450 710 G N 3.498 111.738 108.800 -0.933 0.000 2.732 710 G HA2 0.531 4.490 3.960 -0.002 0.000 0.296 710 G HA3 0.531 4.490 3.960 -0.002 0.000 0.296 710 G C -2.473 171.972 174.900 -0.759 0.000 1.448 710 G CA -1.159 43.607 45.100 -0.556 0.000 0.911 710 G HN 0.783 nan 8.290 nan 0.000 0.528 711 K N 0.775 120.978 120.400 -0.328 0.000 2.375 711 K HA 0.853 5.172 4.320 -0.002 0.000 0.249 711 K C -0.019 176.539 176.600 -0.070 0.000 0.942 711 K CA -0.444 55.716 56.287 -0.212 0.000 0.806 711 K CB 2.440 34.908 32.500 -0.053 0.000 1.227 711 K HN 0.432 nan 8.250 nan 0.000 0.430 712 D N 0.106 120.451 120.400 -0.092 0.000 3.955 712 D HA -0.352 4.286 4.640 -0.002 0.000 0.142 712 D C 0.672 176.919 176.300 -0.087 0.000 0.877 712 D CA 2.048 56.005 54.000 -0.071 0.000 1.100 712 D CB -1.295 39.532 40.800 0.046 0.000 0.533 712 D HN 0.791 nan 8.370 nan 0.000 0.546 713 Y N 1.454 121.695 120.300 -0.099 0.000 2.421 713 Y HA 0.066 4.615 4.550 -0.002 0.000 0.292 713 Y C 2.222 178.167 175.900 0.075 0.000 1.136 713 Y CA 2.501 60.585 58.100 -0.026 0.000 1.255 713 Y CB -0.431 38.067 38.460 0.065 0.000 0.991 713 Y HN 0.337 nan 8.280 nan 0.000 0.552 714 G N -0.775 108.093 108.800 0.113 0.000 2.448 714 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.218 714 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.218 714 G C 1.825 176.666 174.900 -0.099 0.000 1.135 714 G CA 0.593 45.719 45.100 0.044 0.000 0.784 714 G HN 0.545 nan 8.290 nan 0.000 0.543 715 G N -0.193 108.518 108.800 -0.147 0.000 2.421 715 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.217 715 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.217 715 G C 1.504 176.332 174.900 -0.121 0.000 1.143 715 G CA 0.927 45.914 45.100 -0.188 0.000 0.784 715 G HN 0.465 nan 8.290 nan 0.000 0.541 716 Y N 1.114 121.242 120.300 -0.285 0.000 2.114 716 Y HA -0.047 4.501 4.550 -0.003 0.000 0.284 716 Y C 2.516 178.304 175.900 -0.187 0.000 1.143 716 Y CA 1.413 59.339 58.100 -0.290 0.000 1.135 716 Y CB -0.209 37.944 38.460 -0.512 0.000 0.980 716 Y HN 0.077 nan 8.280 nan 0.000 0.499 717 L N -0.620 120.437 121.223 -0.277 0.000 2.046 717 L HA -0.228 4.110 4.340 -0.002 0.000 0.208 717 L C 2.837 179.594 176.870 -0.189 0.000 1.077 717 L CA 1.558 56.238 54.840 -0.267 0.000 0.747 717 L CB -0.993 41.006 42.059 -0.100 0.000 0.896 717 L HN 0.293 nan 8.230 nan 0.000 0.432 718 S N -0.357 115.250 115.700 -0.156 0.000 2.359 718 S HA -0.263 4.205 4.470 -0.002 0.000 0.223 718 S C 2.090 176.576 174.600 -0.190 0.000 1.039 718 S CA 2.386 60.496 58.200 -0.150 0.000 1.042 718 S CB -0.333 62.784 63.200 -0.139 0.000 0.915 718 S HN 0.620 nan 8.310 nan 0.000 0.439 719 T N -1.776 112.680 114.554 -0.163 0.000 3.085 719 T HA -0.015 4.334 4.350 -0.002 0.000 0.263 719 T C 1.561 176.077 174.700 -0.306 0.000 1.127 719 T CA 0.825 62.770 62.100 -0.258 0.000 1.103 719 T CB -0.479 68.381 68.868 -0.014 0.000 0.921 719 T HN 0.541 nan 8.240 nan 0.000 0.510 720 Y N 1.666 121.722 120.300 -0.407 0.000 2.337 720 Y HA 0.409 4.958 4.550 -0.002 0.000 0.293 720 Y C 1.331 177.063 175.900 -0.280 0.000 1.123 720 Y CA 0.095 57.962 58.100 -0.389 0.000 1.201 720 Y CB 0.048 38.183 38.460 -0.541 0.000 1.011 720 Y HN 0.276 nan 8.280 nan 0.000 0.545 721 I N 1.361 121.887 120.570 -0.072 0.000 3.771 721 I HA 0.040 4.208 4.170 -0.002 0.000 0.327 721 I C -0.917 175.006 176.117 -0.322 0.000 1.435 721 I CA 0.104 61.326 61.300 -0.130 0.000 1.259 721 I CB -0.287 37.599 38.000 -0.191 0.000 1.292 721 I HN 0.003 nan 8.210 nan 0.000 0.429 722 L N 4.415 125.489 121.223 -0.249 0.000 2.599 722 L HA 0.499 4.838 4.340 -0.002 0.000 0.241 722 L C -2.195 174.646 176.870 -0.049 0.000 1.207 722 L CA -1.142 53.573 54.840 -0.209 0.000 0.987 722 L CB 0.375 42.239 42.059 -0.324 0.000 1.318 722 L HN 0.091 nan 8.230 nan 0.000 0.458 723 P HA 0.738 nan 4.420 nan 0.000 0.340 723 P C -1.862 175.522 177.300 0.139 0.000 1.136 723 P CA -0.867 62.284 63.100 0.086 0.000 0.834 723 P CB 2.689 34.437 31.700 0.080 0.000 1.354 724 A N -0.081 122.793 122.820 0.090 0.000 2.385 724 A HA 0.576 4.895 4.320 -0.002 0.000 0.290 724 A C -0.378 177.238 177.584 0.053 0.000 1.094 724 A CA -0.539 51.539 52.037 0.068 0.000 0.729 724 A CB 0.841 19.869 19.000 0.047 0.000 1.194 724 A HN 0.396 nan 8.150 nan 0.000 0.442 725 K N 2.300 122.726 120.400 0.044 0.000 2.382 725 K HA 0.553 4.872 4.320 -0.002 0.000 0.275 725 K C 1.070 177.684 176.600 0.024 0.000 1.009 725 K CA 1.684 57.992 56.287 0.036 0.000 0.970 725 K CB 0.245 32.759 32.500 0.024 0.000 0.934 725 K HN 2.238 nan 8.250 nan 0.000 0.479 726 G N 2.737 111.552 108.800 0.025 0.000 2.531 726 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.274 726 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.274 726 G C 0.418 175.330 174.900 0.020 0.000 1.159 726 G CA 0.615 45.727 45.100 0.019 0.000 0.969 726 G HN 0.793 nan 8.290 nan 0.000 0.554 727 E N -1.756 118.454 120.200 0.016 0.000 2.926 727 E HA 0.019 4.368 4.350 -0.002 0.000 0.232 727 E C 1.865 178.473 176.600 0.013 0.000 1.095 727 E CA 0.417 56.826 56.400 0.016 0.000 1.755 727 E CB -0.568 29.141 29.700 0.014 0.000 2.411 727 E HN 0.366 nan 8.360 nan 0.000 1.046 728 N N 0.954 119.661 118.700 0.011 0.000 2.244 728 N HA -0.124 4.615 4.740 -0.002 0.000 0.183 728 N C 0.849 176.364 175.510 0.008 0.000 1.016 728 N CA 0.919 53.974 53.050 0.009 0.000 0.866 728 N CB 0.026 38.517 38.487 0.007 0.000 0.980 728 N HN 0.101 nan 8.380 nan 0.000 0.430 729 Q N 1.409 121.213 119.800 0.007 0.000 2.936 729 Q HA 0.317 4.656 4.340 -0.002 0.000 0.383 729 Q C 0.013 176.016 176.000 0.005 0.000 1.167 729 Q CA -0.520 55.285 55.803 0.003 0.000 1.038 729 Q CB -0.173 28.564 28.738 -0.002 0.000 1.409 729 Q HN 0.178 nan 8.270 nan 0.000 0.448 730 G N 0.420 109.226 108.800 0.011 0.000 2.588 730 G HA2 0.322 4.281 3.960 -0.002 0.000 0.278 730 G HA3 0.322 4.281 3.960 -0.002 0.000 0.278 730 G C -0.844 174.069 174.900 0.022 0.000 1.307 730 G CA -0.621 44.490 45.100 0.020 0.000 1.016 730 G HN 0.585 nan 8.290 nan 0.000 0.503 731 Q N -1.489 118.334 119.800 0.040 0.000 2.436 731 Q HA -0.160 4.179 4.340 -0.002 0.000 0.362 731 Q C 0.960 176.979 176.000 0.032 0.000 1.423 731 Q CA 0.841 56.677 55.803 0.055 0.000 1.014 731 Q CB -2.162 26.605 28.738 0.049 0.000 1.177 731 Q HN 0.495 nan 8.270 nan 0.000 0.324 732 T N -0.700 113.872 114.554 0.030 0.000 2.896 732 T HA 0.082 4.431 4.350 -0.002 0.000 0.263 732 T C 0.326 174.850 174.700 -0.294 0.000 1.050 732 T CA 1.060 63.073 62.100 -0.145 0.000 1.140 732 T CB 0.039 68.788 68.868 -0.198 0.000 0.877 732 T HN 0.382 nan 8.240 nan 0.000 0.457 733 F N 0.542 120.526 119.950 0.056 0.000 2.507 733 F HA 0.413 4.939 4.527 -0.002 0.000 0.327 733 F C 1.425 177.283 175.800 0.096 0.000 1.068 733 F CA -0.942 57.110 58.000 0.087 0.000 0.965 733 F CB 1.572 40.626 39.000 0.089 0.000 1.192 733 F HN -0.222 nan 8.300 nan 0.000 0.476 734 T N -0.450 114.297 114.554 0.321 0.000 3.021 734 T HA 0.104 4.452 4.350 -0.002 0.000 0.245 734 T C -0.063 174.775 174.700 0.231 0.000 1.028 734 T CA 0.602 62.840 62.100 0.230 0.000 1.139 734 T CB -0.031 68.971 68.868 0.222 0.000 0.884 734 T HN 0.691 nan 8.240 nan 0.000 0.457 735 c N 0.150 118.929 118.600 0.298 0.000 3.170 735 c HA 0.932 5.500 4.570 -0.002 0.000 0.319 735 c C -0.002 174.380 174.090 0.487 0.000 1.260 735 c CA -1.163 55.361 56.329 0.325 0.000 1.374 735 c CB 1.213 43.785 42.510 0.103 0.000 1.739 735 c HN 0.516 nan 8.230 nan 0.000 0.479 736 G N 0.106 109.232 108.800 0.543 0.000 2.694 736 G HA2 0.824 4.783 3.960 -0.002 0.000 0.290 736 G HA3 0.824 4.783 3.960 -0.002 0.000 0.290 736 G C -1.506 173.731 174.900 0.561 0.000 1.386 736 G CA -0.340 45.072 45.100 0.521 0.000 0.872 736 G HN 1.504 nan 8.290 nan 0.000 0.475 737 S N -1.434 114.544 115.700 0.463 0.000 2.536 737 S HA 0.789 5.258 4.470 -0.002 0.000 0.271 737 S C -0.884 173.723 174.600 0.012 0.000 1.134 737 S CA 0.069 58.372 58.200 0.172 0.000 0.897 737 S CB 1.534 64.739 63.200 0.009 0.000 1.094 737 S HN 1.874 nan 8.310 nan 0.000 0.473 738 A N 3.033 125.787 122.820 -0.111 0.000 2.359 738 A HA 0.752 5.071 4.320 -0.002 0.000 0.303 738 A C -1.399 176.028 177.584 -0.261 0.000 1.066 738 A CA -0.566 51.333 52.037 -0.231 0.000 0.730 738 A CB 1.284 20.249 19.000 -0.059 0.000 1.211 738 A HN 0.909 nan 8.150 nan 0.000 0.439 739 L N 2.371 123.394 121.223 -0.334 0.000 2.265 739 L HA 0.573 4.912 4.340 -0.002 0.000 0.289 739 L C 0.435 177.149 176.870 -0.260 0.000 1.033 739 L CA 0.729 55.439 54.840 -0.218 0.000 0.814 739 L CB 0.654 42.626 42.059 -0.145 0.000 1.203 739 L HN 0.917 nan 8.230 nan 0.000 0.423 740 S N 4.541 120.005 115.700 -0.393 0.000 3.524 740 S HA -0.109 4.360 4.470 -0.002 0.000 0.377 740 S C -2.372 171.989 174.600 -0.399 0.000 0.949 740 S CA 0.458 58.216 58.200 -0.736 0.000 1.264 740 S CB -1.574 61.370 63.200 -0.425 0.000 0.918 740 S HN 0.690 nan 8.310 nan 0.000 0.517 741 P HA 0.409 nan 4.420 nan 0.000 0.281 741 P C 0.038 177.169 177.300 -0.281 0.000 1.252 741 P CA -0.614 62.363 63.100 -0.205 0.000 0.778 741 P CB 0.738 32.377 31.700 -0.102 0.000 0.895 742 I N 2.698 122.996 120.570 -0.454 0.000 2.428 742 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 742 I C 0.692 176.620 176.117 -0.314 0.000 1.019 742 I CA 0.428 61.250 61.300 -0.796 0.000 1.351 742 I CB 0.986 38.269 38.000 -1.196 0.000 1.412 742 I HN 0.422 nan 8.210 nan 0.000 0.513 743 T N 0.944 115.501 114.554 0.004 0.000 3.087 743 T HA 0.359 4.708 4.350 -0.002 0.000 0.283 743 T C -0.124 174.579 174.700 0.005 0.000 0.956 743 T CA -0.128 62.010 62.100 0.064 0.000 0.894 743 T CB -0.382 68.513 68.868 0.044 0.000 1.160 743 T HN 0.690 nan 8.240 nan 0.000 0.532 744 D N 0.037 120.393 120.400 -0.073 0.000 2.300 744 D HA 0.232 4.871 4.640 -0.002 0.000 0.218 744 D C -0.277 176.007 176.300 -0.026 0.000 1.326 744 D CA -0.757 53.207 54.000 -0.061 0.000 0.942 744 D CB 0.129 40.884 40.800 -0.075 0.000 1.495 744 D HN 0.035 nan 8.370 nan 0.000 0.545 745 F N 1.841 121.902 119.950 0.185 0.000 2.664 745 F HA 0.002 4.528 4.527 -0.002 0.000 0.297 745 F C 2.176 178.226 175.800 0.416 0.000 1.164 745 F CA 0.691 58.863 58.000 0.286 0.000 1.472 745 F CB 0.055 39.128 39.000 0.121 0.000 1.108 745 F HN 0.179 nan 8.300 nan 0.000 0.596 746 K N 0.066 120.723 120.400 0.428 0.000 2.228 746 K HA 0.071 4.390 4.320 -0.002 0.000 0.202 746 K C 1.454 178.191 176.600 0.228 0.000 1.051 746 K CA 0.642 57.098 56.287 0.282 0.000 0.960 746 K CB 0.004 32.599 32.500 0.158 0.000 0.743 746 K HN 0.298 nan 8.250 nan 0.000 0.458 747 L N -0.147 121.182 121.223 0.177 0.000 2.607 747 L HA 0.177 4.516 4.340 -0.002 0.000 0.228 747 L C 0.352 177.446 176.870 0.373 0.000 1.123 747 L CA -0.273 54.630 54.840 0.104 0.000 0.890 747 L CB -0.045 41.816 42.059 -0.330 0.000 1.103 747 L HN 0.136 nan 8.230 nan 0.000 0.468 748 Y N 0.569 121.050 120.300 0.301 0.000 2.488 748 Y HA 0.581 5.130 4.550 -0.003 0.000 0.325 748 Y C 0.821 176.960 175.900 0.399 0.000 1.204 748 Y CA -1.375 56.916 58.100 0.317 0.000 1.229 748 Y CB 1.381 39.970 38.460 0.214 0.000 1.274 748 Y HN -0.014 nan 8.280 nan 0.000 0.493 749 A N 2.282 125.075 122.820 -0.045 0.000 2.580 749 A HA -0.001 4.318 4.320 -0.002 0.000 0.244 749 A C 1.251 178.850 177.584 0.025 0.000 1.045 749 A CA 0.566 52.534 52.037 -0.114 0.000 0.761 749 A CB -0.304 18.537 19.000 -0.264 0.000 0.962 749 A HN 1.004 nan 8.150 nan 0.000 0.512 750 S N 3.763 119.523 115.700 0.100 0.000 2.377 750 S HA -0.277 4.192 4.470 -0.002 0.000 0.224 750 S C 2.074 176.734 174.600 0.101 0.000 1.042 750 S CA 1.854 60.143 58.200 0.149 0.000 1.086 750 S CB -1.135 62.159 63.200 0.156 0.000 0.995 750 S HN 1.840 nan 8.310 nan 0.000 0.428 751 A N 0.660 123.495 122.820 0.025 0.000 2.042 751 A HA -0.068 4.250 4.320 -0.002 0.000 0.222 751 A C 1.964 179.456 177.584 -0.154 0.000 1.167 751 A CA 1.924 53.897 52.037 -0.108 0.000 0.649 751 A CB -0.984 17.806 19.000 -0.349 0.000 0.809 751 A HN 0.671 nan 8.150 nan 0.000 0.457 752 F N 0.332 120.147 119.950 -0.224 0.000 2.164 752 F HA 0.002 4.527 4.527 -0.002 0.000 0.287 752 F C 2.632 178.357 175.800 -0.124 0.000 1.086 752 F CA 1.598 59.486 58.000 -0.186 0.000 1.249 752 F CB -0.428 38.495 39.000 -0.128 0.000 1.059 752 F HN 0.175 nan 8.300 nan 0.000 0.490 753 S N 0.651 116.568 115.700 0.362 0.000 2.351 753 S HA -0.249 4.219 4.470 -0.002 0.000 0.220 753 S C 1.772 176.338 174.600 -0.056 0.000 1.035 753 S CA 1.868 60.230 58.200 0.269 0.000 1.031 753 S CB -0.703 62.801 63.200 0.506 0.000 0.928 753 S HN 0.485 nan 8.310 nan 0.000 0.433 754 E N 0.752 120.979 120.200 0.045 0.000 2.209 754 E HA -0.206 4.142 4.350 -0.002 0.000 0.196 754 E C 2.224 178.699 176.600 -0.209 0.000 0.993 754 E CA 0.818 57.231 56.400 0.023 0.000 0.819 754 E CB -0.185 29.575 29.700 0.100 0.000 0.745 754 E HN 0.398 nan 8.360 nan 0.000 0.477 755 R N 0.201 120.405 120.500 -0.494 0.000 2.096 755 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 755 R C 1.350 176.998 176.300 -1.087 0.000 1.127 755 R CA 1.475 57.058 56.100 -0.861 0.000 0.968 755 R CB 0.013 29.497 30.300 -1.359 0.000 0.861 755 R HN 0.209 nan 8.270 nan 0.000 0.440 756 Y N -1.001 118.884 120.300 -0.691 0.000 2.507 756 Y HA 0.214 4.763 4.550 -0.002 0.000 0.263 756 Y C 1.391 177.046 175.900 -0.410 0.000 1.093 756 Y CA 0.113 57.786 58.100 -0.711 0.000 1.285 756 Y CB 0.470 38.410 38.460 -0.866 0.000 1.115 756 Y HN -0.044 nan 8.280 nan 0.000 0.533 757 L N -0.811 120.244 121.223 -0.281 0.000 2.766 757 L HA 0.507 4.846 4.340 -0.002 0.000 0.242 757 L C 0.780 177.615 176.870 -0.058 0.000 1.136 757 L CA 0.178 54.860 54.840 -0.263 0.000 0.933 757 L CB -0.054 41.600 42.059 -0.674 0.000 1.241 757 L HN 0.253 nan 8.230 nan 0.000 0.522 758 G N 0.996 109.782 108.800 -0.022 0.000 2.814 758 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.677 758 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.677 758 G C -0.634 174.375 174.900 0.180 0.000 1.429 758 G CA -0.983 44.159 45.100 0.070 0.000 0.868 758 G HN -0.035 nan 8.290 nan 0.000 0.553 759 L N 0.800 122.112 121.223 0.147 0.000 2.483 759 L HA 0.404 4.743 4.340 -0.002 0.000 0.275 759 L C 1.512 178.518 176.870 0.227 0.000 1.220 759 L CA 0.310 55.249 54.840 0.166 0.000 0.833 759 L CB 0.454 42.569 42.059 0.093 0.000 1.102 759 L HN 0.829 nan 8.230 nan 0.000 0.490 760 H N 0.794 119.871 119.070 0.013 0.000 3.676 760 H HA 0.400 4.954 4.556 -0.002 0.000 0.169 760 H C 1.340 176.614 175.328 -0.089 0.000 1.513 760 H CA 0.113 56.059 56.048 -0.169 0.000 1.693 760 H CB -0.282 29.225 29.762 -0.424 0.000 1.222 760 H HN 0.567 nan 8.280 nan 0.000 0.628 761 G N 0.512 109.115 108.800 -0.328 0.000 4.230 761 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.340 761 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.340 761 G C 0.954 175.709 174.900 -0.240 0.000 1.315 761 G CA 0.920 45.848 45.100 -0.286 0.000 1.033 761 G HN 0.645 nan 8.290 nan 0.000 0.741 762 L N 2.495 123.662 121.223 -0.093 0.000 2.798 762 L HA 0.361 4.700 4.340 -0.002 0.000 0.254 762 L C 0.580 177.448 176.870 -0.002 0.000 1.176 762 L CA 0.930 55.744 54.840 -0.043 0.000 0.991 762 L CB -1.236 40.820 42.059 -0.005 0.000 1.225 762 L HN 0.577 nan 8.230 nan 0.000 0.420 763 D N 0.199 120.583 120.400 -0.028 0.000 3.845 763 D HA -0.294 4.345 4.640 -0.002 0.000 0.227 763 D C 0.998 177.418 176.300 0.201 0.000 1.092 763 D CA 0.497 54.580 54.000 0.137 0.000 1.148 763 D CB -0.464 40.390 40.800 0.090 0.000 0.803 763 D HN 0.456 nan 8.370 nan 0.000 0.395 764 N N 2.451 121.328 118.700 0.295 0.000 2.609 764 N HA -0.181 4.557 4.740 -0.002 0.000 0.190 764 N C 0.779 176.443 175.510 0.258 0.000 1.157 764 N CA 1.051 54.260 53.050 0.266 0.000 0.918 764 N CB -0.072 38.629 38.487 0.356 0.000 0.978 764 N HN 0.646 nan 8.380 nan 0.000 0.448 765 R N -1.191 119.475 120.500 0.276 0.000 3.266 765 R HA -0.251 4.087 4.340 -0.002 0.000 0.245 765 R C 0.049 176.475 176.300 0.210 0.000 0.941 765 R CA 1.277 57.516 56.100 0.232 0.000 0.638 765 R CB -2.249 28.146 30.300 0.157 0.000 1.019 765 R HN 0.119 nan 8.270 nan 0.000 0.462 766 A N -0.702 122.269 122.820 0.252 0.000 2.226 766 A HA 0.280 4.599 4.320 -0.002 0.000 0.207 766 A C 0.955 178.583 177.584 0.074 0.000 1.293 766 A CA 0.051 52.149 52.037 0.101 0.000 0.968 766 A CB -0.011 18.982 19.000 -0.013 0.000 1.044 766 A HN 0.384 nan 8.150 nan 0.000 0.493 767 Y N 0.488 120.821 120.300 0.055 0.000 2.616 767 Y HA 0.052 4.602 4.550 -0.001 0.000 0.296 767 Y C 2.297 178.282 175.900 0.142 0.000 1.154 767 Y CA 0.994 59.140 58.100 0.077 0.000 1.325 767 Y CB 0.225 38.629 38.460 -0.093 0.000 1.007 767 Y HN 0.282 nan 8.280 nan 0.000 0.542 768 E N -0.317 120.063 120.200 0.299 0.000 2.099 768 E HA -0.002 4.347 4.350 -0.002 0.000 0.191 768 E C 1.915 178.752 176.600 0.396 0.000 0.962 768 E CA 0.699 57.278 56.400 0.298 0.000 0.826 768 E CB -0.045 29.806 29.700 0.251 0.000 0.788 768 E HN 0.454 nan 8.360 nan 0.000 0.461 769 M N 0.551 120.341 119.600 0.317 0.000 2.394 769 M HA -0.065 4.413 4.480 -0.002 0.000 0.264 769 M C 2.083 178.615 176.300 0.387 0.000 1.073 769 M CA 1.448 56.955 55.300 0.346 0.000 1.111 769 M CB -0.211 32.509 32.600 0.200 0.000 1.401 769 M HN 0.028 nan 8.290 nan 0.000 0.448 770 T N -2.073 112.675 114.554 0.323 0.000 3.023 770 T HA 0.044 4.392 4.350 -0.002 0.000 0.266 770 T C 0.712 175.713 174.700 0.502 0.000 1.093 770 T CA 0.072 62.420 62.100 0.415 0.000 1.129 770 T CB -0.292 68.742 68.868 0.277 0.000 0.899 770 T HN 0.240 nan 8.240 nan 0.000 0.491 771 K N 1.339 121.902 120.400 0.271 0.000 2.473 771 K HA 0.103 4.422 4.320 -0.002 0.000 0.277 771 K C 0.987 177.556 176.600 -0.052 0.000 1.052 771 K CA -0.174 56.146 56.287 0.055 0.000 1.114 771 K CB 0.927 33.293 32.500 -0.223 0.000 0.869 771 K HN -0.035 nan 8.250 nan 0.000 0.481 772 V N 3.881 123.828 119.914 0.056 0.000 3.078 772 V HA -0.213 3.905 4.120 -0.002 0.000 0.265 772 V C 1.918 177.866 176.094 -0.243 0.000 1.122 772 V CA 2.110 64.332 62.300 -0.129 0.000 1.141 772 V CB -0.484 31.274 31.823 -0.109 0.000 0.735 772 V HN 0.937 nan 8.190 nan 0.000 0.498 773 A N -0.568 122.100 122.820 -0.252 0.000 1.917 773 A HA -0.284 4.034 4.320 -0.002 0.000 0.219 773 A C 1.972 179.458 177.584 -0.162 0.000 1.182 773 A CA 2.106 54.011 52.037 -0.220 0.000 0.633 773 A CB -0.828 18.038 19.000 -0.223 0.000 0.819 773 A HN 0.743 nan 8.150 nan 0.000 0.448 774 H N -0.374 118.645 119.070 -0.084 0.000 2.457 774 H HA -0.052 4.502 4.556 -0.003 0.000 0.297 774 H C 2.148 177.379 175.328 -0.162 0.000 1.092 774 H CA 1.516 57.508 56.048 -0.093 0.000 1.309 774 H CB -0.189 29.538 29.762 -0.058 0.000 1.382 774 H HN 0.394 nan 8.280 nan 0.000 0.535 775 R N 0.708 121.096 120.500 -0.186 0.000 2.080 775 R HA -0.025 4.314 4.340 -0.002 0.000 0.222 775 R C 2.489 178.662 176.300 -0.211 0.000 1.107 775 R CA 1.072 56.996 56.100 -0.293 0.000 0.980 775 R CB -0.929 28.987 30.300 -0.640 0.000 0.879 775 R HN 0.386 nan 8.270 nan 0.000 0.439 776 V N -0.628 119.170 119.914 -0.194 0.000 2.828 776 V HA -0.155 3.964 4.120 -0.002 0.000 0.260 776 V C 1.908 177.950 176.094 -0.086 0.000 1.101 776 V CA 1.831 64.042 62.300 -0.149 0.000 1.123 776 V CB -0.665 31.091 31.823 -0.112 0.000 0.704 776 V HN 0.039 nan 8.190 nan 0.000 0.493 777 S N 1.083 116.744 115.700 -0.065 0.000 2.387 777 S HA -0.150 4.319 4.470 -0.002 0.000 0.230 777 S C 2.109 176.691 174.600 -0.030 0.000 1.035 777 S CA 1.775 59.956 58.200 -0.031 0.000 1.014 777 S CB -0.662 62.530 63.200 -0.014 0.000 0.836 777 S HN 1.029 nan 8.310 nan 0.000 0.466 778 A N 1.547 124.340 122.820 -0.046 0.000 1.994 778 A HA 0.253 4.572 4.320 -0.002 0.000 0.202 778 A C 0.695 178.263 177.584 -0.027 0.000 1.286 778 A CA 0.360 52.378 52.037 -0.032 0.000 0.653 778 A CB -1.136 17.840 19.000 -0.040 0.000 0.926 778 A HN 0.437 nan 8.150 nan 0.000 0.494 779 L N -0.274 120.923 121.223 -0.044 0.000 3.538 779 L HA -0.260 4.079 4.340 -0.002 0.000 0.534 779 L C 0.716 177.589 176.870 0.005 0.000 1.001 779 L CA 0.636 55.456 54.840 -0.034 0.000 1.156 779 L CB -0.752 41.275 42.059 -0.054 0.000 0.908 779 L HN 0.760 nan 8.230 nan 0.000 0.673 780 E N 1.644 121.857 120.200 0.021 0.000 2.357 780 E HA -0.028 4.320 4.350 -0.002 0.000 0.202 780 E C 0.885 177.511 176.600 0.044 0.000 0.855 780 E CA 0.836 57.255 56.400 0.031 0.000 1.048 780 E CB 0.352 30.069 29.700 0.029 0.000 1.037 780 E HN 0.801 nan 8.360 nan 0.000 0.499 781 E N -0.013 120.219 120.200 0.054 0.000 2.641 781 E HA 0.124 4.473 4.350 -0.002 0.000 0.224 781 E C -0.394 176.257 176.600 0.084 0.000 0.951 781 E CA -0.117 56.321 56.400 0.063 0.000 1.102 781 E CB 0.128 29.862 29.700 0.057 0.000 1.091 781 E HN -0.022 nan 8.360 nan 0.000 0.507 782 Q N 1.290 121.146 119.800 0.093 0.000 2.373 782 Q HA 0.272 4.611 4.340 -0.002 0.000 0.255 782 Q C -0.350 175.748 176.000 0.164 0.000 0.980 782 Q CA 0.212 56.091 55.803 0.127 0.000 0.882 782 Q CB 0.672 29.478 28.738 0.113 0.000 1.249 782 Q HN 0.148 nan 8.270 nan 0.000 0.438 783 Q N 1.253 121.183 119.800 0.217 0.000 2.279 783 Q HA 0.345 4.684 4.340 -0.002 0.000 0.256 783 Q C -1.213 175.072 176.000 0.474 0.000 0.937 783 Q CA -0.236 55.748 55.803 0.302 0.000 0.933 783 Q CB 0.766 29.670 28.738 0.276 0.000 1.189 783 Q HN 0.430 nan 8.270 nan 0.000 0.417 784 F N 4.474 124.530 119.950 0.178 0.000 2.403 784 F HA 0.341 4.867 4.527 -0.003 0.000 0.355 784 F C -1.321 174.439 175.800 -0.067 0.000 1.119 784 F CA -1.551 56.500 58.000 0.084 0.000 1.007 784 F CB 0.889 39.935 39.000 0.077 0.000 1.194 784 F HN 0.359 nan 8.300 nan 0.000 0.443 785 L N 8.464 129.493 121.223 -0.323 0.000 2.294 785 L HA 0.530 4.868 4.340 -0.002 0.000 0.283 785 L C -1.197 175.289 176.870 -0.641 0.000 1.015 785 L CA -0.338 54.079 54.840 -0.705 0.000 0.831 785 L CB 1.047 42.207 42.059 -1.499 0.000 1.217 785 L HN 0.529 nan 8.230 nan 0.000 0.420 786 I N 6.175 126.405 120.570 -0.567 0.000 2.336 786 I HA 0.368 4.537 4.170 -0.002 0.000 0.292 786 I C -0.086 175.914 176.117 -0.196 0.000 0.991 786 I CA -0.421 60.622 61.300 -0.428 0.000 1.227 786 I CB 1.746 39.492 38.000 -0.423 0.000 1.366 786 I HN 0.484 nan 8.210 nan 0.000 0.466 787 I N 6.030 126.533 120.570 -0.112 0.000 2.378 787 I HA 0.386 4.554 4.170 -0.002 0.000 0.291 787 I C -0.616 175.593 176.117 0.154 0.000 0.992 787 I CA -0.490 60.828 61.300 0.030 0.000 1.154 787 I CB 1.411 39.443 38.000 0.053 0.000 1.315 787 I HN 0.597 nan 8.210 nan 0.000 0.448 788 H N 6.682 125.859 119.070 0.178 0.000 3.083 788 H HA 0.312 4.867 4.556 -0.001 0.000 0.339 788 H C -2.729 172.742 175.328 0.239 0.000 1.020 788 H CA -1.582 54.610 56.048 0.239 0.000 1.360 788 H CB 2.706 32.652 29.762 0.307 0.000 1.811 788 H HN 0.286 nan 8.280 nan 0.000 0.493 789 P HA -0.000 nan 4.420 nan 0.000 0.276 789 P C 0.505 177.917 177.300 0.186 0.000 1.243 789 P CA -0.095 63.152 63.100 0.245 0.000 0.768 789 P CB 1.861 33.546 31.700 -0.025 0.000 0.856 790 T N 2.809 117.329 114.554 -0.056 0.000 2.720 790 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 790 T C 1.387 176.051 174.700 -0.059 0.000 1.037 790 T CA 2.023 63.977 62.100 -0.243 0.000 1.144 790 T CB -0.290 68.391 68.868 -0.310 0.000 0.864 790 T HN 0.546 nan 8.240 nan 0.000 0.444 791 A N 1.403 124.220 122.820 -0.004 0.000 2.797 791 A HA 0.232 4.550 4.320 -0.002 0.000 0.287 791 A C 0.237 177.864 177.584 0.072 0.000 1.369 791 A CA -0.444 51.605 52.037 0.020 0.000 0.968 791 A CB -0.208 18.782 19.000 -0.016 0.000 1.069 791 A HN 0.288 nan 8.150 nan 0.000 0.571 792 D N 1.500 122.001 120.400 0.168 0.000 2.412 792 D HA -0.043 4.596 4.640 -0.002 0.000 0.257 792 D C 1.044 177.495 176.300 0.252 0.000 1.217 792 D CA 0.220 54.372 54.000 0.253 0.000 0.897 792 D CB 0.860 41.913 40.800 0.422 0.000 1.132 792 D HN 0.593 nan 8.370 nan 0.000 0.493 793 E N 4.288 124.606 120.200 0.196 0.000 2.385 793 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 793 E C 1.133 177.822 176.600 0.148 0.000 1.013 793 E CA 0.397 56.886 56.400 0.149 0.000 0.866 793 E CB 0.150 29.830 29.700 -0.033 0.000 0.832 793 E HN 0.486 nan 8.360 nan 0.000 0.500 794 K N 0.744 121.245 120.400 0.167 0.000 2.121 794 K HA 0.180 4.499 4.320 -0.002 0.000 0.203 794 K C 0.629 177.262 176.600 0.055 0.000 1.041 794 K CA 0.437 56.850 56.287 0.210 0.000 0.969 794 K CB 0.378 32.788 32.500 -0.151 0.000 0.799 794 K HN 0.027 nan 8.250 nan 0.000 0.456 795 I N 2.686 123.209 120.570 -0.079 0.000 2.460 795 I HA 0.173 4.342 4.170 -0.002 0.000 0.277 795 I C -0.910 175.266 176.117 0.099 0.000 1.057 795 I CA -0.778 60.417 61.300 -0.175 0.000 1.179 795 I CB 1.074 38.880 38.000 -0.323 0.000 1.329 795 I HN 0.237 nan 8.210 nan 0.000 0.478 796 H N 4.068 123.219 119.070 0.135 0.000 3.115 796 H HA -0.138 4.417 4.556 -0.002 0.000 0.324 796 H C 0.843 176.281 175.328 0.183 0.000 1.007 796 H CA -0.067 56.065 56.048 0.140 0.000 1.385 796 H CB 0.858 30.610 29.762 -0.017 0.000 1.351 796 H HN 0.589 nan 8.280 nan 0.000 0.592 797 F N 2.463 122.406 119.950 -0.012 0.000 2.287 797 F HA -0.258 4.267 4.527 -0.003 0.000 0.301 797 F C 2.380 178.047 175.800 -0.220 0.000 1.069 797 F CA 1.474 59.187 58.000 -0.479 0.000 1.372 797 F CB -0.286 38.511 39.000 -0.339 0.000 1.056 797 F HN 0.645 nan 8.300 nan 0.000 0.523 798 Q N -0.493 119.261 119.800 -0.077 0.000 2.173 798 Q HA -0.283 4.056 4.340 -0.002 0.000 0.208 798 Q C 2.176 178.001 176.000 -0.291 0.000 0.989 798 Q CA 2.107 57.797 55.803 -0.189 0.000 0.872 798 Q CB -0.417 28.256 28.738 -0.109 0.000 0.909 798 Q HN 0.584 nan 8.270 nan 0.000 0.420 799 H N -0.865 118.079 119.070 -0.210 0.000 2.267 799 H HA -0.099 4.456 4.556 -0.001 0.000 0.297 799 H C 2.178 177.336 175.328 -0.284 0.000 1.080 799 H CA 1.927 57.857 56.048 -0.197 0.000 1.278 799 H CB -0.334 29.348 29.762 -0.133 0.000 1.365 799 H HN 0.323 nan 8.280 nan 0.000 0.489 800 T N 0.981 115.390 114.554 -0.242 0.000 2.737 800 T HA -0.161 4.188 4.350 -0.002 0.000 0.269 800 T C 2.226 176.593 174.700 -0.554 0.000 1.040 800 T CA 1.149 63.020 62.100 -0.381 0.000 1.142 800 T CB -0.391 68.213 68.868 -0.439 0.000 0.861 800 T HN 0.453 nan 8.240 nan 0.000 0.456 801 A N 1.192 123.554 122.820 -0.763 0.000 1.858 801 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 801 A C 2.213 179.597 177.584 -0.332 0.000 1.190 801 A CA 1.868 53.569 52.037 -0.561 0.000 0.617 801 A CB -0.639 18.060 19.000 -0.501 0.000 0.827 801 A HN 0.418 nan 8.150 nan 0.000 0.443 802 E N -0.432 119.597 120.200 -0.286 0.000 2.085 802 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 802 E C 1.809 178.295 176.600 -0.190 0.000 0.994 802 E CA 1.205 57.481 56.400 -0.207 0.000 0.801 802 E CB -0.370 29.210 29.700 -0.200 0.000 0.743 802 E HN 0.446 nan 8.360 nan 0.000 0.453 803 L N 0.308 121.412 121.223 -0.199 0.000 2.017 803 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 803 L C 2.125 178.861 176.870 -0.223 0.000 1.073 803 L CA 1.684 56.424 54.840 -0.167 0.000 0.745 803 L CB -0.462 41.521 42.059 -0.127 0.000 0.894 803 L HN 0.238 nan 8.230 nan 0.000 0.432 804 I N -1.099 119.276 120.570 -0.324 0.000 2.264 804 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 804 I C 2.241 178.159 176.117 -0.332 0.000 1.111 804 I CA 1.595 62.605 61.300 -0.482 0.000 1.382 804 I CB -0.672 37.004 38.000 -0.540 0.000 1.060 804 I HN 0.313 nan 8.210 nan 0.000 0.418 805 T N 0.120 114.540 114.554 -0.224 0.000 2.720 805 T HA -0.199 4.149 4.350 -0.002 0.000 0.268 805 T C 1.920 176.548 174.700 -0.119 0.000 1.037 805 T CA 1.245 63.257 62.100 -0.146 0.000 1.144 805 T CB -0.106 68.692 68.868 -0.118 0.000 0.864 805 T HN 0.290 nan 8.240 nan 0.000 0.444 806 Q N 0.662 120.388 119.800 -0.124 0.000 2.079 806 Q HA 0.099 4.438 4.340 -0.002 0.000 0.200 806 Q C 2.487 178.439 176.000 -0.080 0.000 0.974 806 Q CA 1.002 56.752 55.803 -0.088 0.000 0.840 806 Q CB -0.689 27.997 28.738 -0.087 0.000 0.898 806 Q HN 0.504 nan 8.270 nan 0.000 0.430 807 L N -0.037 121.114 121.223 -0.120 0.000 2.131 807 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 807 L C 2.303 179.149 176.870 -0.041 0.000 1.092 807 L CA 0.827 55.617 54.840 -0.084 0.000 0.759 807 L CB -0.416 41.534 42.059 -0.183 0.000 0.903 807 L HN 0.172 nan 8.230 nan 0.000 0.435 808 I N -0.603 119.923 120.570 -0.074 0.000 2.286 808 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 808 I C 2.700 178.816 176.117 -0.001 0.000 1.104 808 I CA 1.077 62.371 61.300 -0.011 0.000 1.397 808 I CB -0.213 37.772 38.000 -0.025 0.000 1.072 808 I HN 0.187 nan 8.210 nan 0.000 0.417 809 R N 0.619 121.108 120.500 -0.019 0.000 2.092 809 R HA -0.064 4.275 4.340 -0.002 0.000 0.231 809 R C 2.193 178.493 176.300 0.000 0.000 1.119 809 R CA 1.363 57.458 56.100 -0.008 0.000 0.970 809 R CB -0.569 29.722 30.300 -0.015 0.000 0.864 809 R HN 0.377 nan 8.270 nan 0.000 0.440 810 G N 0.571 109.370 108.800 -0.003 0.000 2.848 810 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.208 810 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.208 810 G C -0.059 174.852 174.900 0.018 0.000 1.152 810 G CA -0.231 44.871 45.100 0.004 0.000 0.789 810 G HN 0.220 nan 8.290 nan 0.000 0.531 811 K N -0.940 119.477 120.400 0.028 0.000 3.077 811 K HA -0.182 4.136 4.320 -0.002 0.000 0.264 811 K C 0.597 177.233 176.600 0.061 0.000 1.008 811 K CA 0.067 56.381 56.287 0.045 0.000 0.740 811 K CB -1.653 30.866 32.500 0.033 0.000 1.273 811 K HN 0.519 nan 8.250 nan 0.000 0.477 812 A N 0.887 123.755 122.820 0.080 0.000 2.256 812 A HA 0.574 4.893 4.320 -0.002 0.000 0.318 812 A C 0.046 177.738 177.584 0.180 0.000 1.103 812 A CA -0.725 51.375 52.037 0.106 0.000 0.860 812 A CB 0.534 19.590 19.000 0.093 0.000 1.182 812 A HN 0.291 nan 8.150 nan 0.000 0.501 813 N N 0.311 119.122 118.700 0.186 0.000 2.400 813 N HA 0.573 5.312 4.740 -0.002 0.000 0.288 813 N C -1.080 174.610 175.510 0.299 0.000 1.024 813 N CA 0.024 53.191 53.050 0.194 0.000 0.894 813 N CB 1.402 39.953 38.487 0.107 0.000 1.173 813 N HN 0.663 nan 8.380 nan 0.000 0.487 814 Y N -1.310 119.038 120.300 0.079 0.000 2.818 814 Y HA 0.790 5.339 4.550 -0.002 0.000 0.322 814 Y C -0.755 175.124 175.900 -0.035 0.000 1.323 814 Y CA -1.323 56.806 58.100 0.048 0.000 1.090 814 Y CB 1.185 39.638 38.460 -0.012 0.000 1.328 814 Y HN 0.327 nan 8.280 nan 0.000 0.482 815 S N 1.141 116.703 115.700 -0.230 0.000 2.566 815 S HA 0.602 5.071 4.470 -0.002 0.000 0.273 815 S C -2.239 172.259 174.600 -0.169 0.000 1.157 815 S CA -0.721 57.288 58.200 -0.319 0.000 0.938 815 S CB 0.910 63.984 63.200 -0.211 0.000 1.087 815 S HN 0.892 nan 8.310 nan 0.000 0.474 816 L N 3.981 125.133 121.223 -0.118 0.000 2.346 816 L HA 0.630 4.968 4.340 -0.002 0.000 0.274 816 L C -0.895 175.917 176.870 -0.098 0.000 1.007 816 L CA -0.466 54.346 54.840 -0.046 0.000 0.818 816 L CB 1.815 43.930 42.059 0.093 0.000 1.284 816 L HN 0.744 nan 8.230 nan 0.000 0.424 817 Q N 3.837 123.574 119.800 -0.104 0.000 2.310 817 Q HA 0.450 4.789 4.340 -0.002 0.000 0.270 817 Q C -1.371 174.537 176.000 -0.152 0.000 1.025 817 Q CA -0.686 55.023 55.803 -0.157 0.000 0.772 817 Q CB 3.132 31.771 28.738 -0.166 0.000 1.253 817 Q HN 0.454 nan 8.270 nan 0.000 0.450 818 I N 1.320 121.740 120.570 -0.250 0.000 2.863 818 I HA 0.313 4.482 4.170 -0.002 0.000 0.311 818 I C -1.268 174.581 176.117 -0.447 0.000 1.026 818 I CA -0.625 60.529 61.300 -0.244 0.000 1.077 818 I CB 1.338 39.181 38.000 -0.263 0.000 1.262 818 I HN 0.491 nan 8.210 nan 0.000 0.461 819 Y N 4.767 124.998 120.300 -0.115 0.000 2.662 819 Y HA 0.410 4.959 4.550 -0.002 0.000 0.358 819 Y C -2.239 173.551 175.900 -0.184 0.000 1.041 819 Y CA -2.608 55.406 58.100 -0.144 0.000 1.184 819 Y CB 0.449 38.826 38.460 -0.138 0.000 1.114 819 Y HN 0.365 nan 8.280 nan 0.000 0.650 820 P HA -0.127 nan 4.420 nan 0.000 0.259 820 P C 0.174 177.444 177.300 -0.050 0.000 1.155 820 P CA 1.292 64.326 63.100 -0.110 0.000 0.759 820 P CB 0.452 32.079 31.700 -0.121 0.000 0.753 821 D N -0.127 120.259 120.400 -0.024 0.000 3.067 821 D HA -0.183 4.456 4.640 -0.002 0.000 0.216 821 D C 0.183 176.452 176.300 -0.051 0.000 1.162 821 D CA 1.342 55.331 54.000 -0.019 0.000 0.960 821 D CB -0.655 40.139 40.800 -0.010 0.000 1.129 821 D HN 0.432 nan 8.370 nan 0.000 0.408 822 E N 0.336 120.490 120.200 -0.077 0.000 2.366 822 E HA 0.306 4.655 4.350 -0.002 0.000 0.266 822 E C 0.671 177.188 176.600 -0.138 0.000 1.051 822 E CA -0.064 56.243 56.400 -0.155 0.000 0.884 822 E CB 1.362 30.897 29.700 -0.275 0.000 1.006 822 E HN 0.198 nan 8.360 nan 0.000 0.417 823 S N 1.109 116.719 115.700 -0.149 0.000 2.633 823 S HA -0.025 4.443 4.470 -0.002 0.000 0.257 823 S C 1.196 175.755 174.600 -0.069 0.000 1.265 823 S CA 0.261 58.434 58.200 -0.045 0.000 0.980 823 S CB 0.449 63.661 63.200 0.020 0.000 1.017 823 S HN 0.684 nan 8.310 nan 0.000 0.577 824 H N -0.330 118.731 119.070 -0.015 0.000 2.436 824 H HA 0.103 4.657 4.556 -0.002 0.000 0.294 824 H C 1.264 176.522 175.328 -0.117 0.000 1.048 824 H CA 1.857 57.862 56.048 -0.071 0.000 1.353 824 H CB -0.343 29.364 29.762 -0.091 0.000 1.414 824 H HN 0.685 nan 8.280 nan 0.000 0.536 825 Y N -0.835 119.471 120.300 0.010 0.000 2.365 825 Y HA 0.070 4.619 4.550 -0.002 0.000 0.293 825 Y C 0.022 176.032 175.900 0.183 0.000 1.119 825 Y CA 0.763 58.895 58.100 0.053 0.000 1.203 825 Y CB 0.232 38.757 38.460 0.109 0.000 1.026 825 Y HN 0.063 nan 8.280 nan 0.000 0.549 826 F N 0.102 120.046 119.950 -0.011 0.000 2.781 826 F HA -0.216 4.310 4.527 -0.002 0.000 0.350 826 F C 0.476 176.282 175.800 0.010 0.000 1.048 826 F CA 0.603 58.553 58.000 -0.082 0.000 1.134 826 F CB -1.975 36.918 39.000 -0.177 0.000 1.440 826 F HN 0.043 nan 8.300 nan 0.000 0.799 827 T N -2.897 111.755 114.554 0.164 0.000 3.327 827 T HA 0.404 4.753 4.350 -0.002 0.000 0.241 827 T C 0.383 175.204 174.700 0.201 0.000 0.907 827 T CA 0.296 62.518 62.100 0.204 0.000 0.931 827 T CB 0.758 69.754 68.868 0.214 0.000 1.112 827 T HN 0.486 nan 8.240 nan 0.000 0.589 828 S N 0.980 116.757 115.700 0.128 0.000 2.774 828 S HA 0.413 4.881 4.470 -0.002 0.000 0.297 828 S C 1.377 175.998 174.600 0.035 0.000 1.143 828 S CA -0.190 58.048 58.200 0.064 0.000 1.090 828 S CB 1.114 64.311 63.200 -0.006 0.000 1.019 828 S HN 0.480 nan 8.310 nan 0.000 0.482 829 S N 3.925 119.655 115.700 0.050 0.000 2.380 829 S HA -0.175 4.293 4.470 -0.002 0.000 0.229 829 S C 2.107 176.563 174.600 -0.240 0.000 1.043 829 S CA 1.968 60.151 58.200 -0.030 0.000 1.038 829 S CB -1.034 62.195 63.200 0.048 0.000 0.872 829 S HN 0.802 nan 8.310 nan 0.000 0.456 830 S N 1.413 117.026 115.700 -0.145 0.000 2.353 830 S HA -0.037 4.432 4.470 -0.002 0.000 0.222 830 S C 1.851 176.376 174.600 -0.125 0.000 1.035 830 S CA 1.365 59.476 58.200 -0.148 0.000 1.025 830 S CB -0.645 62.510 63.200 -0.074 0.000 0.902 830 S HN 0.559 nan 8.310 nan 0.000 0.440 831 L N 0.864 122.046 121.223 -0.068 0.000 2.005 831 L HA -0.070 4.268 4.340 -0.002 0.000 0.207 831 L C 2.779 179.637 176.870 -0.021 0.000 1.072 831 L CA 1.786 56.622 54.840 -0.008 0.000 0.744 831 L CB -0.573 41.478 42.059 -0.013 0.000 0.895 831 L HN 0.394 nan 8.230 nan 0.000 0.433 832 K N -0.146 120.202 120.400 -0.086 0.000 2.089 832 K HA -0.328 3.990 4.320 -0.002 0.000 0.210 832 K C 2.083 178.402 176.600 -0.469 0.000 1.048 832 K CA 2.192 58.300 56.287 -0.299 0.000 0.926 832 K CB -0.054 32.332 32.500 -0.190 0.000 0.714 832 K HN 0.254 nan 8.250 nan 0.000 0.448 833 Q N -0.142 119.354 119.800 -0.508 0.000 1.993 833 Q HA -0.268 4.070 4.340 -0.002 0.000 0.202 833 Q C 2.220 178.157 176.000 -0.105 0.000 0.984 833 Q CA 1.972 57.454 55.803 -0.534 0.000 0.837 833 Q CB -0.403 27.796 28.738 -0.899 0.000 0.902 833 Q HN 0.464 nan 8.270 nan 0.000 0.423 834 H N 0.550 119.543 119.070 -0.127 0.000 2.357 834 H HA -0.187 4.368 4.556 -0.002 0.000 0.296 834 H C 2.031 177.396 175.328 0.062 0.000 1.108 834 H CA 1.841 57.897 56.048 0.013 0.000 1.273 834 H CB -0.354 29.461 29.762 0.088 0.000 1.367 834 H HN 0.433 nan 8.280 nan 0.000 0.498 835 L N -0.023 121.313 121.223 0.188 0.000 1.955 835 L HA -0.285 4.053 4.340 -0.002 0.000 0.213 835 L C 2.484 179.382 176.870 0.046 0.000 1.072 835 L CA 1.898 56.776 54.840 0.062 0.000 0.755 835 L CB -0.801 41.016 42.059 -0.403 0.000 0.888 835 L HN 0.361 nan 8.230 nan 0.000 0.432 836 Y N -0.020 120.225 120.300 -0.091 0.000 2.081 836 Y HA -0.373 4.176 4.550 -0.002 0.000 0.280 836 Y C 2.907 178.772 175.900 -0.060 0.000 1.163 836 Y CA 1.318 59.367 58.100 -0.085 0.000 1.135 836 Y CB -0.355 38.208 38.460 0.171 0.000 0.970 836 Y HN 0.294 nan 8.280 nan 0.000 0.498 837 R N 0.109 120.707 120.500 0.163 0.000 2.112 837 R HA -0.195 4.144 4.340 -0.002 0.000 0.242 837 R C 2.429 178.706 176.300 -0.039 0.000 1.137 837 R CA 1.768 57.898 56.100 0.049 0.000 0.944 837 R CB -0.897 29.381 30.300 -0.036 0.000 0.857 837 R HN 0.188 nan 8.270 nan 0.000 0.435 838 S N 1.109 116.745 115.700 -0.106 0.000 2.359 838 S HA -0.164 4.304 4.470 -0.002 0.000 0.223 838 S C 2.091 176.631 174.600 -0.100 0.000 1.039 838 S CA 1.498 59.633 58.200 -0.109 0.000 1.042 838 S CB -0.322 62.844 63.200 -0.056 0.000 0.915 838 S HN 0.228 nan 8.310 nan 0.000 0.439 839 I N 2.030 122.508 120.570 -0.154 0.000 2.127 839 I HA -0.227 3.942 4.170 -0.002 0.000 0.241 839 I C 2.364 178.417 176.117 -0.107 0.000 1.075 839 I CA 1.523 62.664 61.300 -0.265 0.000 1.334 839 I CB -0.693 36.907 38.000 -0.666 0.000 1.040 839 I HN 0.373 nan 8.210 nan 0.000 0.405 840 I N -0.552 120.014 120.570 -0.006 0.000 2.264 840 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 840 I C 1.948 178.054 176.117 -0.019 0.000 1.111 840 I CA 1.860 63.221 61.300 0.102 0.000 1.382 840 I CB -0.885 37.193 38.000 0.131 0.000 1.060 840 I HN 0.178 nan 8.210 nan 0.000 0.418 841 N N 0.898 119.577 118.700 -0.036 0.000 2.348 841 N HA -0.161 4.578 4.740 -0.002 0.000 0.185 841 N C 1.483 176.965 175.510 -0.046 0.000 1.019 841 N CA 1.376 54.396 53.050 -0.051 0.000 0.880 841 N CB -0.446 38.018 38.487 -0.037 0.000 0.965 841 N HN 0.538 nan 8.380 nan 0.000 0.437 842 F N 0.015 119.824 119.950 -0.234 0.000 2.074 842 F HA 0.087 4.613 4.527 -0.002 0.000 0.290 842 F C 1.734 177.342 175.800 -0.319 0.000 1.118 842 F CA 1.119 58.925 58.000 -0.323 0.000 1.199 842 F CB -0.669 38.019 39.000 -0.519 0.000 1.012 842 F HN -0.066 nan 8.300 nan 0.000 0.472 843 F N -0.439 119.311 119.950 -0.333 0.000 2.102 843 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 843 F C 2.619 178.007 175.800 -0.686 0.000 1.105 843 F CA 1.251 58.841 58.000 -0.685 0.000 1.239 843 F CB -1.005 37.715 39.000 -0.467 0.000 0.991 843 F HN -0.115 nan 8.300 nan 0.000 0.474 844 V N 0.112 119.935 119.914 -0.151 0.000 2.546 844 V HA -0.247 3.872 4.120 -0.002 0.000 0.254 844 V C 2.182 178.257 176.094 -0.033 0.000 1.076 844 V CA 1.801 64.059 62.300 -0.070 0.000 1.087 844 V CB -0.274 31.386 31.823 -0.272 0.000 0.674 844 V HN 0.276 nan 8.190 nan 0.000 0.470 845 E N 0.243 120.359 120.200 -0.140 0.000 2.004 845 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 845 E C 1.957 178.505 176.600 -0.086 0.000 0.987 845 E CA 1.651 57.987 56.400 -0.107 0.000 0.822 845 E CB -0.862 28.747 29.700 -0.153 0.000 0.779 845 E HN 0.812 nan 8.360 nan 0.000 0.458 846 c N 1.054 119.513 118.600 -0.234 0.000 2.479 846 c HA 0.133 4.702 4.570 -0.002 0.000 0.337 846 c C 1.621 175.804 174.090 0.154 0.000 1.429 846 c CA -0.440 55.817 56.329 -0.120 0.000 1.532 846 c CB -2.066 40.282 42.510 -0.271 0.000 1.563 846 c HN 0.109 nan 8.230 nan 0.000 0.604 847 F N -0.008 119.932 119.950 -0.017 0.000 2.463 847 F HA 0.397 4.923 4.527 -0.002 0.000 0.271 847 F C 1.544 177.357 175.800 0.022 0.000 0.888 847 F CA -0.238 57.776 58.000 0.024 0.000 1.149 847 F CB -0.895 38.135 39.000 0.049 0.000 1.071 847 F HN 0.044 nan 8.300 nan 0.000 0.802 848 R N 1.482 122.117 120.500 0.225 0.000 2.640 848 R HA 0.204 4.543 4.340 -0.002 0.000 0.270 848 R C -0.140 176.210 176.300 0.082 0.000 1.024 848 R CA 0.364 56.536 56.100 0.121 0.000 1.085 848 R CB -0.040 30.320 30.300 0.100 0.000 0.963 848 R HN 0.315 nan 8.270 nan 0.000 0.426 849 I N 0.000 120.600 120.570 0.049 0.000 2.984 849 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 849 I CA 0.000 61.319 61.300 0.032 0.000 1.566 849 I CB 0.000 38.010 38.000 0.017 0.000 1.214 849 I HN 0.000 nan 8.210 nan 0.000 0.494