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 1x87_1_A DATA FIRST_RESID 7 DATA SEQUENCE VRPFAGTERR AKGWIQEAAL RXLNNNLHPD VXXXXXXXXX XXXXXKAARN DATA SEQUENCE WECYEAIVDT LLRLENDETL LIQSGKPVAV FRTHPDAPRV LIANSNLVPA DATA SEQUENCE WATWDHXXXX XXXXXXXXXX XXXGSWIYIG SQGIVQGTYE TFAEVARQHF DATA SEQUENCE GGTLAGTITL TAGLGGXGGA QPLAVTXNGG VCLAIEVDPA RIQRRIDTNY DATA SEQUENCE LDTXTDSLDA ALEXAKQAKE EKKALSIGLV GNAAEVLPRL VETGFVPDVL DATA SEQUENCE TDQTSAHDPL NGYIPAGLTL DEAAELRARD PKQYIARAKQ SIAAHVRAXL DATA SEQUENCE AXQKQGAVTF DYGNNIRQVA KDEGVDDAFS FPGFVPAYIR PLFCEGKGPF DATA SEQUENCE RWVALSGDPE DIYKTDEVIL REFSDNERLC HWIRXAQKRI KFQGLPARIC DATA SEQUENCE WLGYGERAKF GKIINDXVAK GELKAPIVIG RDHLXXXXXX XXXXXXXXXX DATA SEQUENCE XXXDAIADWP ILNALLNAVG GASWVSVHHG GGVGXGYSIH AGXVIVADGT DATA SEQUENCE KEAEKRLERV LTTDPGLGVI RHADAGYELA IRTAKEKGID XPXLK 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.186 176.094 0.153 0.000 1.182 7 V CA 0.000 62.405 62.300 0.175 0.000 1.235 7 V CB 0.000 31.895 31.823 0.120 0.000 1.184 8 R N 4.884 125.518 120.500 0.224 0.000 2.308 8 R HA 0.522 4.864 4.340 0.003 0.000 0.305 8 R C -2.591 173.630 176.300 -0.132 0.000 1.053 8 R CA -1.610 54.491 56.100 0.002 0.000 0.957 8 R CB 1.219 31.495 30.300 -0.039 0.000 1.022 8 R HN 0.392 nan 8.270 nan 0.000 0.461 9 P HA 0.083 nan 4.420 nan 0.000 0.276 9 P C -1.075 175.897 177.300 -0.547 0.000 1.230 9 P CA 0.089 63.066 63.100 -0.205 0.000 0.776 9 P CB 0.467 32.083 31.700 -0.141 0.000 0.888 10 F N 2.031 122.002 119.950 0.035 0.000 2.507 10 F HA 0.660 5.190 4.527 0.004 0.000 0.328 10 F C 0.349 176.176 175.800 0.045 0.000 1.136 10 F CA -0.367 57.645 58.000 0.020 0.000 0.930 10 F CB 1.999 40.996 39.000 -0.006 0.000 1.166 10 F HN 0.409 nan 8.300 nan 0.000 0.436 11 A N 2.056 124.979 122.820 0.171 0.000 2.610 11 A HA 0.905 5.227 4.320 0.003 0.000 0.291 11 A C -0.104 177.563 177.584 0.138 0.000 1.086 11 A CA -0.243 51.878 52.037 0.140 0.000 0.677 11 A CB 1.174 20.227 19.000 0.088 0.000 1.278 11 A HN 1.754 nan 8.150 nan 0.000 0.414 12 G N -0.445 108.436 108.800 0.136 0.000 2.615 12 G HA2 0.134 4.096 3.960 0.003 0.000 0.218 12 G HA3 0.134 4.096 3.960 0.003 0.000 0.218 12 G C 0.775 175.791 174.900 0.194 0.000 1.339 12 G CA 0.621 45.798 45.100 0.127 0.000 0.884 12 G HN 2.311 nan 8.290 nan 0.000 0.559 13 T N -1.728 112.929 114.554 0.172 0.000 3.113 13 T HA 0.332 4.684 4.350 0.003 0.000 0.256 13 T C 0.723 175.634 174.700 0.352 0.000 1.131 13 T CA 1.731 63.963 62.100 0.221 0.000 1.074 13 T CB 0.031 68.976 68.868 0.129 0.000 0.944 13 T HN 0.669 nan 8.240 nan 0.000 0.516 14 E N 1.574 121.928 120.200 0.257 0.000 2.202 14 E HA 0.481 4.833 4.350 0.003 0.000 0.272 14 E C -0.343 176.245 176.600 -0.021 0.000 0.951 14 E CA -1.079 55.416 56.400 0.159 0.000 0.813 14 E CB 1.409 31.153 29.700 0.074 0.000 1.151 14 E HN 0.486 nan 8.360 nan 0.000 0.398 15 R N 1.655 121.963 120.500 -0.320 0.000 2.474 15 R HA 0.446 4.788 4.340 0.003 0.000 0.295 15 R C 0.475 176.628 176.300 -0.244 0.000 0.980 15 R CA -0.801 54.971 56.100 -0.546 0.000 0.934 15 R CB 1.515 31.094 30.300 -1.201 0.000 1.101 15 R HN 0.384 nan 8.270 nan 0.000 0.469 16 R N 1.201 121.631 120.500 -0.116 0.000 2.189 16 R HA 0.135 4.477 4.340 0.003 0.000 0.203 16 R C 0.553 176.796 176.300 -0.094 0.000 1.012 16 R CA 0.643 56.730 56.100 -0.021 0.000 1.015 16 R CB 0.329 30.744 30.300 0.192 0.000 0.938 16 R HN 0.755 nan 8.270 nan 0.000 0.472 17 A N 1.178 123.880 122.820 -0.197 0.000 2.313 17 A HA 0.134 4.456 4.320 0.003 0.000 0.261 17 A C 0.756 178.230 177.584 -0.183 0.000 1.090 17 A CA -0.195 51.722 52.037 -0.200 0.000 0.807 17 A CB 0.507 19.359 19.000 -0.246 0.000 1.055 17 A HN -0.041 nan 8.150 nan 0.000 0.492 18 K N -0.289 120.035 120.400 -0.127 0.000 2.360 18 K HA 0.118 4.440 4.320 0.003 0.000 0.201 18 K C 0.790 177.332 176.600 -0.098 0.000 1.046 18 K CA 1.337 57.568 56.287 -0.093 0.000 0.945 18 K CB -0.054 32.413 32.500 -0.055 0.000 0.750 18 K HN 0.854 nan 8.250 nan 0.000 0.464 19 G N -3.005 105.721 108.800 -0.124 0.000 2.660 19 G HA2 0.249 4.211 3.960 0.003 0.000 0.290 19 G HA3 0.249 4.211 3.960 0.003 0.000 0.290 19 G C -0.794 174.045 174.900 -0.101 0.000 1.432 19 G CA -0.919 44.136 45.100 -0.076 0.000 0.807 19 G HN 0.189 nan 8.290 nan 0.000 0.485 20 W N -0.153 121.165 121.300 0.031 0.000 2.584 20 W HA 0.164 4.825 4.660 0.001 0.000 0.264 20 W C 2.235 178.797 176.519 0.073 0.000 1.264 20 W CA 0.113 57.483 57.345 0.041 0.000 1.306 20 W CB 0.109 29.592 29.460 0.038 0.000 1.110 20 W HN 0.398 nan 8.180 nan 0.000 0.606 21 I N -0.058 120.692 120.570 0.300 0.000 2.233 21 I HA -0.315 3.857 4.170 0.003 0.000 0.243 21 I C 2.140 178.407 176.117 0.250 0.000 1.093 21 I CA 1.289 62.768 61.300 0.299 0.000 1.380 21 I CB -0.509 37.637 38.000 0.243 0.000 1.067 21 I HN -0.079 nan 8.210 nan 0.000 0.413 22 Q N 0.507 120.371 119.800 0.108 0.000 2.096 22 Q HA -0.274 4.068 4.340 0.003 0.000 0.204 22 Q C 2.052 177.998 176.000 -0.090 0.000 0.982 22 Q CA 1.733 57.528 55.803 -0.013 0.000 0.850 22 Q CB -0.252 28.445 28.738 -0.068 0.000 0.901 22 Q HN 0.347 nan 8.270 nan 0.000 0.422 23 E N 0.391 120.541 120.200 -0.084 0.000 2.051 23 E HA -0.165 4.187 4.350 0.003 0.000 0.192 23 E C 1.802 178.425 176.600 0.037 0.000 0.991 23 E CA 1.430 57.751 56.400 -0.131 0.000 0.799 23 E CB -0.392 29.153 29.700 -0.259 0.000 0.748 23 E HN 0.345 nan 8.360 nan 0.000 0.449 24 A N 0.768 123.732 122.820 0.241 0.000 1.902 24 A HA -0.085 4.237 4.320 0.003 0.000 0.217 24 A C 2.446 180.184 177.584 0.257 0.000 1.181 24 A CA 2.170 54.410 52.037 0.338 0.000 0.623 24 A CB -1.082 18.203 19.000 0.475 0.000 0.818 24 A HN 0.396 nan 8.150 nan 0.000 0.443 25 A N -0.180 122.681 122.820 0.069 0.000 1.883 25 A HA -0.082 4.240 4.320 0.003 0.000 0.217 25 A C 2.180 179.474 177.584 -0.484 0.000 1.186 25 A CA 1.571 53.356 52.037 -0.421 0.000 0.624 25 A CB -0.691 18.043 19.000 -0.444 0.000 0.822 25 A HN 0.478 nan 8.150 nan 0.000 0.444 26 L N -0.626 120.354 121.223 -0.405 0.000 2.012 26 L HA -0.178 4.164 4.340 0.003 0.000 0.210 26 L C 1.812 178.531 176.870 -0.253 0.000 1.073 26 L CA 1.068 55.624 54.840 -0.472 0.000 0.748 26 L CB -0.464 41.143 42.059 -0.754 0.000 0.891 26 L HN 0.337 nan 8.230 nan 0.000 0.431 30 N N 0.818 119.483 118.700 -0.058 0.000 2.244 30 N HA -0.098 4.644 4.740 0.003 0.000 0.183 30 N C 1.359 176.944 175.510 0.125 0.000 1.016 30 N CA 1.496 54.613 53.050 0.112 0.000 0.866 30 N CB -0.479 38.129 38.487 0.202 0.000 0.980 30 N HN 0.498 nan 8.380 nan 0.000 0.430 31 N N 1.381 120.145 118.700 0.107 0.000 2.149 31 N HA -0.049 4.693 4.740 0.003 0.000 0.188 31 N C 1.166 176.783 175.510 0.180 0.000 1.019 31 N CA 0.997 54.127 53.050 0.135 0.000 0.857 31 N CB -0.155 38.392 38.487 0.099 0.000 0.997 31 N HN 0.254 nan 8.380 nan 0.000 0.426 32 N N -0.225 118.572 118.700 0.162 0.000 2.309 32 N HA -0.067 4.675 4.740 0.003 0.000 0.182 32 N C 0.394 175.996 175.510 0.153 0.000 1.018 32 N CA 0.607 53.775 53.050 0.196 0.000 0.876 32 N CB 0.074 38.682 38.487 0.203 0.000 0.972 32 N HN 0.362 nan 8.380 nan 0.000 0.434 33 L N 0.553 121.845 121.223 0.115 0.000 2.737 33 L HA 0.121 4.463 4.340 0.003 0.000 0.236 33 L C 0.669 177.614 176.870 0.125 0.000 1.219 33 L CA -0.100 54.787 54.840 0.078 0.000 1.021 33 L CB -0.416 41.646 42.059 0.004 0.000 1.291 33 L HN 0.151 nan 8.230 nan 0.000 0.470 34 H N 2.155 121.278 119.070 0.088 0.000 2.610 34 H HA 0.149 4.707 4.556 0.004 0.000 0.336 34 H C -1.504 173.878 175.328 0.090 0.000 1.087 34 H CA -1.409 54.693 56.048 0.089 0.000 1.405 34 H CB 2.125 31.945 29.762 0.096 0.000 1.460 34 H HN -0.044 nan 8.280 nan 0.000 0.538 35 P HA -0.108 nan 4.420 nan 0.000 0.215 35 P C 0.575 177.934 177.300 0.099 0.000 1.157 35 P CA 1.094 64.161 63.100 -0.055 0.000 0.863 35 P CB 0.411 32.029 31.700 -0.137 0.000 0.787 36 D N -0.552 119.985 120.400 0.228 0.000 2.263 36 D HA -0.044 4.598 4.640 0.003 0.000 0.208 36 D C 0.968 177.447 176.300 0.299 0.000 0.971 36 D CA 0.624 54.806 54.000 0.303 0.000 0.867 36 D CB -0.249 40.760 40.800 0.350 0.000 0.929 36 D HN 0.058 nan 8.370 nan 0.000 0.492 53 A N 0.750 123.606 122.820 0.060 0.000 1.968 53 A HA 0.411 4.733 4.320 0.003 0.000 0.217 53 A C 0.579 178.330 177.584 0.278 0.000 1.169 53 A CA 1.671 53.853 52.037 0.242 0.000 0.638 53 A CB -0.274 18.817 19.000 0.151 0.000 0.812 53 A HN 0.646 nan 8.150 nan 0.000 0.446 54 A N -1.978 120.903 122.820 0.101 0.000 2.486 54 A HA 0.671 4.993 4.320 0.003 0.000 0.289 54 A C 0.855 178.444 177.584 0.007 0.000 1.176 54 A CA -0.169 51.923 52.037 0.091 0.000 0.757 54 A CB 0.585 19.641 19.000 0.093 0.000 1.337 54 A HN 0.175 nan 8.150 nan 0.000 0.423 55 R N -0.429 120.081 120.500 0.018 0.000 2.073 55 R HA -0.076 4.266 4.340 0.003 0.000 0.229 55 R C -0.142 176.139 176.300 -0.031 0.000 1.120 55 R CA 1.987 58.089 56.100 0.004 0.000 0.967 55 R CB -0.138 30.176 30.300 0.023 0.000 0.862 55 R HN 0.906 nan 8.270 nan 0.000 0.436 56 N N -4.141 114.532 118.700 -0.045 0.000 3.116 56 N HA 0.020 4.762 4.740 0.003 0.000 0.244 56 N C -0.609 174.855 175.510 -0.077 0.000 1.485 56 N CA -0.801 52.206 53.050 -0.072 0.000 0.884 56 N CB -0.510 38.000 38.487 0.037 0.000 1.415 56 N HN -0.116 nan 8.380 nan 0.000 0.524 57 W N -0.261 121.083 121.300 0.073 0.000 2.364 57 W HA 0.002 4.664 4.660 0.003 0.000 0.281 57 W C 1.945 178.550 176.519 0.143 0.000 1.219 57 W CA 0.756 58.161 57.345 0.101 0.000 1.220 57 W CB 0.095 29.581 29.460 0.042 0.000 1.127 57 W HN 0.630 nan 8.180 nan 0.000 0.556 58 E N -0.353 120.013 120.200 0.276 0.000 2.072 58 E HA -0.140 4.212 4.350 0.003 0.000 0.190 58 E C 1.944 178.627 176.600 0.140 0.000 0.982 58 E CA 1.229 57.742 56.400 0.188 0.000 0.803 58 E CB -0.422 29.356 29.700 0.130 0.000 0.755 58 E HN 0.221 nan 8.360 nan 0.000 0.453 59 C N 0.322 119.689 119.300 0.111 0.000 2.446 59 C HA -0.121 4.341 4.460 0.003 0.000 0.277 59 C C 2.559 177.595 174.990 0.077 0.000 1.275 59 C CA 0.641 59.703 59.018 0.073 0.000 1.727 59 C CB -1.437 26.337 27.740 0.056 0.000 2.010 59 C HN 0.530 nan 8.230 nan 0.000 0.486 60 Y N 2.431 122.724 120.300 -0.012 0.000 2.151 60 Y HA -0.229 4.324 4.550 0.004 0.000 0.284 60 Y C 2.446 178.375 175.900 0.047 0.000 1.166 60 Y CA 2.002 60.089 58.100 -0.023 0.000 1.163 60 Y CB -0.312 38.084 38.460 -0.107 0.000 0.974 60 Y HN 0.328 nan 8.280 nan 0.000 0.511 61 E N 0.176 120.437 120.200 0.102 0.000 2.107 61 E HA -0.131 4.221 4.350 0.003 0.000 0.191 61 E C 2.424 178.984 176.600 -0.066 0.000 0.982 61 E CA 0.989 57.397 56.400 0.014 0.000 0.809 61 E CB -0.566 29.230 29.700 0.160 0.000 0.756 61 E HN 0.597 nan 8.360 nan 0.000 0.459 62 A N 1.297 124.099 122.820 -0.030 0.000 1.930 62 A HA -0.113 4.209 4.320 0.003 0.000 0.217 62 A C 2.295 179.826 177.584 -0.089 0.000 1.175 62 A CA 0.855 52.867 52.037 -0.042 0.000 0.627 62 A CB -0.563 18.430 19.000 -0.011 0.000 0.815 62 A HN 0.131 nan 8.150 nan 0.000 0.443 63 I N -0.543 119.951 120.570 -0.126 0.000 2.142 63 I HA -0.215 3.957 4.170 0.003 0.000 0.240 63 I C 2.376 178.347 176.117 -0.243 0.000 1.078 63 I CA 1.191 62.398 61.300 -0.155 0.000 1.343 63 I CB -0.464 37.450 38.000 -0.145 0.000 1.046 63 I HN 0.148 nan 8.210 nan 0.000 0.405 64 V N 0.869 120.567 119.914 -0.360 0.000 2.255 64 V HA -0.332 3.790 4.120 0.003 0.000 0.247 64 V C 2.178 178.152 176.094 -0.201 0.000 1.051 64 V CA 2.148 64.239 62.300 -0.349 0.000 1.018 64 V CB -0.701 30.891 31.823 -0.385 0.000 0.641 64 V HN 0.413 nan 8.190 nan 0.000 0.445 65 D N -0.044 120.279 120.400 -0.129 0.000 2.104 65 D HA -0.154 4.488 4.640 0.003 0.000 0.194 65 D C 2.288 178.537 176.300 -0.086 0.000 0.994 65 D CA 2.096 56.051 54.000 -0.075 0.000 0.830 65 D CB -0.423 40.350 40.800 -0.045 0.000 0.959 65 D HN 0.449 nan 8.370 nan 0.000 0.452 66 T N 1.114 115.611 114.554 -0.095 0.000 2.777 66 T HA -0.058 4.294 4.350 0.003 0.000 0.266 66 T C 2.267 176.907 174.700 -0.101 0.000 1.040 66 T CA 0.477 62.527 62.100 -0.084 0.000 1.141 66 T CB -0.246 68.579 68.868 -0.072 0.000 0.868 66 T HN 0.115 nan 8.240 nan 0.000 0.444 67 L N 0.362 121.499 121.223 -0.144 0.000 2.131 67 L HA -0.014 4.328 4.340 0.003 0.000 0.210 67 L C 2.395 179.160 176.870 -0.174 0.000 1.092 67 L CA 0.919 55.658 54.840 -0.169 0.000 0.759 67 L CB -0.572 41.337 42.059 -0.251 0.000 0.903 67 L HN 0.250 nan 8.230 nan 0.000 0.435 68 L N -0.192 120.928 121.223 -0.173 0.000 2.083 68 L HA -0.190 4.152 4.340 0.003 0.000 0.209 68 L C 2.613 179.430 176.870 -0.088 0.000 1.083 68 L CA 1.418 56.178 54.840 -0.133 0.000 0.752 68 L CB -0.377 41.636 42.059 -0.077 0.000 0.899 68 L HN 0.371 nan 8.230 nan 0.000 0.433 69 R N -0.609 119.848 120.500 -0.072 0.000 2.280 69 R HA 0.137 4.479 4.340 0.003 0.000 0.195 69 R C 0.890 177.160 176.300 -0.050 0.000 0.935 69 R CA -0.228 55.840 56.100 -0.053 0.000 1.033 69 R CB -0.204 30.070 30.300 -0.044 0.000 0.964 69 R HN 0.116 nan 8.270 nan 0.000 0.489 70 L N 3.205 124.393 121.223 -0.058 0.000 2.584 70 L HA 0.039 4.381 4.340 0.003 0.000 0.272 70 L C -0.087 176.766 176.870 -0.029 0.000 1.195 70 L CA 0.680 55.495 54.840 -0.041 0.000 0.920 70 L CB 0.472 42.506 42.059 -0.043 0.000 1.173 70 L HN 0.323 nan 8.230 nan 0.000 0.489 71 E N 3.909 124.100 120.200 -0.015 0.000 2.392 71 E HA -0.002 4.350 4.350 0.003 0.000 0.256 71 E C 0.591 177.195 176.600 0.007 0.000 1.145 71 E CA -0.313 56.084 56.400 -0.004 0.000 0.929 71 E CB 0.497 30.199 29.700 0.003 0.000 0.998 71 E HN 0.506 nan 8.360 nan 0.000 0.442 72 N N 1.277 119.986 118.700 0.015 0.000 2.573 72 N HA -0.113 4.629 4.740 0.003 0.000 0.187 72 N C 0.285 175.812 175.510 0.029 0.000 1.107 72 N CA 0.633 53.699 53.050 0.026 0.000 0.918 72 N CB 0.083 38.590 38.487 0.033 0.000 0.966 72 N HN 0.409 nan 8.380 nan 0.000 0.448 73 D N -1.109 119.309 120.400 0.030 0.000 2.623 73 D HA 0.136 4.778 4.640 0.003 0.000 0.252 73 D C -0.219 176.103 176.300 0.037 0.000 1.294 73 D CA -0.124 53.900 54.000 0.039 0.000 0.824 73 D CB -0.151 40.684 40.800 0.059 0.000 1.070 73 D HN 0.051 nan 8.370 nan 0.000 0.487 74 E N -0.530 119.686 120.200 0.028 0.000 2.299 74 E HA 0.604 4.956 4.350 0.003 0.000 0.265 74 E C -0.907 175.716 176.600 0.037 0.000 0.911 74 E CA -0.849 55.573 56.400 0.038 0.000 0.789 74 E CB 2.054 31.767 29.700 0.022 0.000 1.246 74 E HN -0.112 nan 8.360 nan 0.000 0.427 75 T N 1.528 116.121 114.554 0.064 0.000 2.881 75 T HA 0.373 4.725 4.350 0.003 0.000 0.290 75 T C -1.194 173.552 174.700 0.078 0.000 1.000 75 T CA -0.656 61.485 62.100 0.069 0.000 0.978 75 T CB 0.956 69.869 68.868 0.075 0.000 0.997 75 T HN 0.233 nan 8.240 nan 0.000 0.443 76 L N 4.141 125.396 121.223 0.053 0.000 2.325 76 L HA 0.668 5.010 4.340 0.003 0.000 0.279 76 L C -1.293 175.611 176.870 0.056 0.000 1.054 76 L CA -0.426 54.437 54.840 0.037 0.000 0.804 76 L CB 0.513 42.578 42.059 0.011 0.000 1.200 76 L HN 0.572 nan 8.230 nan 0.000 0.436 77 L N 5.906 127.167 121.223 0.063 0.000 2.313 77 L HA 0.494 4.836 4.340 0.003 0.000 0.283 77 L C -0.809 176.082 176.870 0.035 0.000 1.013 77 L CA -0.728 54.151 54.840 0.065 0.000 0.816 77 L CB 1.668 43.796 42.059 0.115 0.000 1.236 77 L HN 0.466 nan 8.230 nan 0.000 0.419 78 I N 3.766 124.344 120.570 0.013 0.000 2.362 78 I HA 0.274 4.446 4.170 0.003 0.000 0.289 78 I C -0.066 176.054 176.117 0.005 0.000 0.994 78 I CA -0.240 61.064 61.300 0.007 0.000 1.158 78 I CB 1.581 39.564 38.000 -0.028 0.000 1.315 78 I HN 0.650 nan 8.210 nan 0.000 0.451 79 Q N 4.945 124.753 119.800 0.014 0.000 2.394 79 Q HA 0.254 4.596 4.340 0.003 0.000 0.259 79 Q C -0.327 175.679 176.000 0.010 0.000 1.021 79 Q CA -0.087 55.722 55.803 0.010 0.000 0.805 79 Q CB 1.203 29.950 28.738 0.014 0.000 1.226 79 Q HN 0.707 nan 8.270 nan 0.000 0.476 80 S N 3.267 118.971 115.700 0.005 0.000 3.628 80 S HA -0.217 4.255 4.470 0.003 0.000 0.373 80 S C 0.799 175.415 174.600 0.027 0.000 0.968 80 S CA 1.146 59.353 58.200 0.011 0.000 1.215 80 S CB -1.676 61.526 63.200 0.004 0.000 0.912 80 S HN 1.215 nan 8.310 nan 0.000 0.495 81 G N 0.141 108.963 108.800 0.037 0.000 2.159 81 G HA2 -0.324 3.638 3.960 0.003 0.000 0.256 81 G HA3 -0.324 3.638 3.960 0.003 0.000 0.256 81 G C -0.221 174.716 174.900 0.062 0.000 0.977 81 G CA 0.833 45.972 45.100 0.065 0.000 0.652 81 G HN 0.897 nan 8.290 nan 0.000 0.531 82 K N 0.955 121.381 120.400 0.044 0.000 2.345 82 K HA 0.596 4.918 4.320 0.003 0.000 0.255 82 K C -2.824 173.795 176.600 0.032 0.000 0.934 82 K CA -2.413 53.896 56.287 0.037 0.000 0.801 82 K CB 2.727 35.244 32.500 0.029 0.000 1.137 82 K HN -0.020 nan 8.250 nan 0.000 0.424 83 P HA 0.036 nan 4.420 nan 0.000 0.286 83 P C 0.419 177.720 177.300 0.003 0.000 1.321 83 P CA -0.393 62.715 63.100 0.014 0.000 0.790 83 P CB 1.062 32.763 31.700 0.001 0.000 0.897 84 V N 1.005 120.923 119.914 0.006 0.000 3.523 84 V HA 0.687 4.810 4.120 0.003 0.000 0.255 84 V C 0.521 176.600 176.094 -0.024 0.000 1.226 84 V CA 0.434 62.735 62.300 0.002 0.000 1.092 84 V CB -0.321 31.516 31.823 0.023 0.000 0.817 84 V HN 0.554 nan 8.190 nan 0.000 0.458 85 A N -0.503 122.293 122.820 -0.039 0.000 2.605 85 A HA 0.777 5.099 4.320 0.003 0.000 0.294 85 A C -1.328 176.158 177.584 -0.165 0.000 1.062 85 A CA -0.334 51.609 52.037 -0.157 0.000 0.682 85 A CB 1.898 20.796 19.000 -0.170 0.000 1.278 85 A HN 0.441 nan 8.150 nan 0.000 0.410 86 V N 1.102 120.835 119.914 -0.302 0.000 2.540 86 V HA 0.699 4.821 4.120 0.003 0.000 0.302 86 V C -1.063 174.792 176.094 -0.399 0.000 1.035 86 V CA -0.266 61.909 62.300 -0.208 0.000 0.873 86 V CB 1.236 32.979 31.823 -0.133 0.000 0.992 86 V HN 0.724 nan 8.190 nan 0.000 0.428 87 F N 2.451 122.402 119.950 0.001 0.000 2.563 87 F HA 0.567 5.096 4.527 0.003 0.000 0.316 87 F C 0.418 176.222 175.800 0.008 0.000 1.076 87 F CA -0.811 57.192 58.000 0.006 0.000 0.921 87 F CB 1.815 40.820 39.000 0.008 0.000 1.209 87 F HN 0.375 nan 8.300 nan 0.000 0.462 88 R N 1.627 122.258 120.500 0.218 0.000 2.421 88 R HA 0.266 4.608 4.340 0.003 0.000 0.305 88 R C -0.170 176.215 176.300 0.142 0.000 1.039 88 R CA 0.714 56.897 56.100 0.138 0.000 1.003 88 R CB 0.606 30.971 30.300 0.109 0.000 0.959 88 R HN 0.994 nan 8.270 nan 0.000 0.427 89 T N 1.232 115.850 114.554 0.106 0.000 1.812 89 T HA 0.335 4.687 4.350 0.003 0.000 0.173 89 T C -0.384 174.409 174.700 0.155 0.000 0.710 89 T CA -0.197 61.963 62.100 0.101 0.000 1.065 89 T CB 0.186 69.055 68.868 0.002 0.000 3.214 89 T HN 0.883 nan 8.240 nan 0.000 0.403 90 H N -1.631 117.466 119.070 0.045 0.000 3.014 90 H HA 0.575 5.132 4.556 0.003 0.000 0.337 90 H C -2.896 172.457 175.328 0.041 0.000 1.320 90 H CA -1.790 54.281 56.048 0.037 0.000 1.128 90 H CB 0.388 30.168 29.762 0.029 0.000 1.862 90 H HN 0.116 nan 8.280 nan 0.000 0.536 91 P HA -0.109 nan 4.420 nan 0.000 0.219 91 P C 0.178 177.504 177.300 0.044 0.000 1.146 91 P CA 1.308 64.448 63.100 0.068 0.000 0.808 91 P CB 0.218 31.974 31.700 0.093 0.000 0.779 92 D N -1.258 119.212 120.400 0.116 0.000 2.340 92 D HA 0.169 4.811 4.640 0.003 0.000 0.217 92 D C 0.859 177.107 176.300 -0.086 0.000 1.081 92 D CA 0.094 54.146 54.000 0.087 0.000 0.842 92 D CB 0.143 41.078 40.800 0.226 0.000 0.934 92 D HN 0.105 nan 8.370 nan 0.000 0.511 93 A N 1.812 124.347 122.820 -0.476 0.000 2.287 93 A HA 0.461 4.783 4.320 0.003 0.000 0.273 93 A C -2.271 175.239 177.584 -0.123 0.000 1.091 93 A CA -1.063 50.747 52.037 -0.379 0.000 0.817 93 A CB 0.066 18.730 19.000 -0.559 0.000 1.069 93 A HN -0.123 nan 8.150 nan 0.000 0.492 94 P HA 0.113 nan 4.420 nan 0.000 0.268 94 P C 0.377 177.712 177.300 0.057 0.000 1.208 94 P CA -0.170 62.958 63.100 0.046 0.000 0.777 94 P CB 0.417 32.163 31.700 0.076 0.000 0.875 95 R N 0.666 121.240 120.500 0.122 0.000 2.200 95 R HA 0.123 4.465 4.340 0.003 0.000 0.208 95 R C 0.046 176.407 176.300 0.102 0.000 1.033 95 R CA 0.704 56.866 56.100 0.102 0.000 1.000 95 R CB -0.139 30.237 30.300 0.125 0.000 0.906 95 R HN 0.320 nan 8.270 nan 0.000 0.462 96 V N 1.946 121.948 119.914 0.147 0.000 2.686 96 V HA 0.381 4.503 4.120 0.003 0.000 0.306 96 V C -0.463 175.689 176.094 0.096 0.000 1.065 96 V CA -0.754 61.599 62.300 0.088 0.000 0.894 96 V CB 2.627 34.453 31.823 0.006 0.000 1.004 96 V HN -0.021 nan 8.190 nan 0.000 0.424 97 L N 5.577 126.829 121.223 0.048 0.000 2.313 97 L HA 0.656 4.998 4.340 0.003 0.000 0.283 97 L C -0.878 175.988 176.870 -0.007 0.000 1.013 97 L CA -0.395 54.468 54.840 0.038 0.000 0.816 97 L CB 1.883 43.969 42.059 0.044 0.000 1.236 97 L HN 0.499 nan 8.230 nan 0.000 0.419 98 I N 3.033 123.586 120.570 -0.028 0.000 2.389 98 I HA 0.586 4.758 4.170 0.003 0.000 0.288 98 I C -0.158 175.956 176.117 -0.005 0.000 0.999 98 I CA -0.283 60.974 61.300 -0.072 0.000 1.129 98 I CB 2.007 39.887 38.000 -0.199 0.000 1.288 98 I HN 0.640 nan 8.210 nan 0.000 0.444 99 A N 5.844 128.666 122.820 0.003 0.000 2.363 99 A HA 0.713 5.035 4.320 0.003 0.000 0.296 99 A C -1.056 176.533 177.584 0.008 0.000 1.237 99 A CA -0.648 51.405 52.037 0.027 0.000 0.773 99 A CB 0.489 19.504 19.000 0.026 0.000 1.153 99 A HN 0.623 nan 8.150 nan 0.000 0.473 100 N N 0.588 119.290 118.700 0.004 0.000 2.319 100 N HA 0.690 5.432 4.740 0.003 0.000 0.305 100 N C -0.902 174.506 175.510 -0.171 0.000 1.103 100 N CA -0.289 52.744 53.050 -0.030 0.000 0.815 100 N CB 2.077 40.595 38.487 0.052 0.000 1.288 100 N HN 0.423 nan 8.380 nan 0.000 0.493 101 S N 0.815 116.425 115.700 -0.149 0.000 2.526 101 S HA 0.505 4.977 4.470 0.003 0.000 0.293 101 S C -0.756 173.777 174.600 -0.111 0.000 1.092 101 S CA -0.793 57.297 58.200 -0.184 0.000 0.980 101 S CB 1.099 64.250 63.200 -0.083 0.000 1.048 101 S HN 0.381 nan 8.310 nan 0.000 0.483 102 N N 2.849 121.496 118.700 -0.089 0.000 2.750 102 N HA 0.300 5.042 4.740 0.003 0.000 0.253 102 N C -1.435 174.089 175.510 0.023 0.000 1.408 102 N CA -0.127 52.944 53.050 0.035 0.000 0.780 102 N CB 0.890 39.486 38.487 0.181 0.000 1.191 102 N HN 0.456 nan 8.380 nan 0.000 0.511 103 L N 1.176 122.401 121.223 0.004 0.000 2.312 103 L HA 0.463 4.806 4.340 0.003 0.000 0.281 103 L C 0.675 177.506 176.870 -0.066 0.000 1.070 103 L CA -1.017 53.823 54.840 -0.001 0.000 0.805 103 L CB 1.507 43.586 42.059 0.034 0.000 1.174 103 L HN 0.047 nan 8.230 nan 0.000 0.434 104 V N 2.167 122.003 119.914 -0.129 0.000 2.427 104 V HA 0.572 4.694 4.120 0.003 0.000 0.286 104 V C -2.191 173.736 176.094 -0.277 0.000 1.034 104 V CA -1.844 60.320 62.300 -0.226 0.000 0.893 104 V CB 0.956 32.628 31.823 -0.252 0.000 0.982 104 V HN 0.567 nan 8.190 nan 0.000 0.452 105 P HA 0.227 nan 4.420 nan 0.000 0.269 105 P C 0.866 177.903 177.300 -0.438 0.000 1.215 105 P CA 0.359 63.243 63.100 -0.361 0.000 0.780 105 P CB 1.267 32.699 31.700 -0.448 0.000 0.898 106 A N 4.157 126.847 122.820 -0.217 0.000 1.884 106 A HA -0.195 4.127 4.320 0.003 0.000 0.219 106 A C 2.054 179.515 177.584 -0.204 0.000 1.197 106 A CA 2.134 54.051 52.037 -0.199 0.000 0.637 106 A CB -1.980 17.007 19.000 -0.022 0.000 0.827 106 A HN 0.858 nan 8.150 nan 0.000 0.450 107 W N -0.853 120.479 121.300 0.052 0.000 2.341 107 W HA -0.006 4.656 4.660 0.004 0.000 0.283 107 W C 1.584 178.231 176.519 0.213 0.000 1.215 107 W CA 1.165 58.653 57.345 0.239 0.000 1.211 107 W CB -0.903 28.665 29.460 0.180 0.000 1.131 107 W HN 0.434 nan 8.180 nan 0.000 0.552 108 A N 1.082 123.487 122.820 -0.692 0.000 2.251 108 A HA 0.093 4.415 4.320 0.003 0.000 0.209 108 A C 1.825 179.188 177.584 -0.369 0.000 1.187 108 A CA 1.133 52.792 52.037 -0.630 0.000 0.823 108 A CB -0.846 17.477 19.000 -1.127 0.000 0.846 108 A HN 0.229 nan 8.150 nan 0.000 0.486 109 T N -0.564 113.682 114.554 -0.513 0.000 2.684 109 T HA -0.182 4.170 4.350 0.003 0.000 0.267 109 T C 1.456 175.879 174.700 -0.462 0.000 1.036 109 T CA 1.262 62.980 62.100 -0.636 0.000 1.148 109 T CB -0.312 67.921 68.868 -1.059 0.000 0.863 109 T HN 0.786 nan 8.240 nan 0.000 0.436 110 W N 1.709 122.992 121.300 -0.028 0.000 2.699 110 W HA 0.080 4.743 4.660 0.004 0.000 0.249 110 W C -0.052 176.452 176.519 -0.024 0.000 1.280 110 W CA -0.207 57.142 57.345 0.006 0.000 1.345 110 W CB -0.563 28.914 29.460 0.028 0.000 1.128 110 W HN 0.248 nan 8.180 nan 0.000 0.642 111 D N 1.124 121.576 120.400 0.086 0.000 2.736 111 D HA -0.004 4.638 4.640 0.003 0.000 0.228 111 D C 0.476 176.637 176.300 -0.232 0.000 1.077 111 D CA 0.918 54.847 54.000 -0.119 0.000 1.096 111 D CB -1.119 39.619 40.800 -0.103 0.000 1.138 111 D HN 0.006 nan 8.370 nan 0.000 0.461 131 S N 0.554 116.387 115.700 0.221 0.000 2.906 131 S HA 0.195 4.667 4.470 0.003 0.000 0.234 131 S C 0.478 175.299 174.600 0.369 0.000 0.973 131 S CA 0.367 58.661 58.200 0.157 0.000 1.036 131 S CB -0.841 62.420 63.200 0.101 0.000 0.798 131 S HN 0.476 nan 8.310 nan 0.000 0.498 132 W N 0.347 121.820 121.300 0.289 0.000 4.973 132 W HA -0.228 4.433 4.660 0.002 0.000 0.350 132 W C 0.347 177.037 176.519 0.284 0.000 1.280 132 W CA 0.476 57.968 57.345 0.246 0.000 0.854 132 W CB -2.698 26.865 29.460 0.172 0.000 2.367 132 W HN 0.594 nan 8.180 nan 0.000 1.511 133 I N -3.267 117.560 120.570 0.427 0.000 3.654 133 I HA 0.229 4.402 4.170 0.003 0.000 0.337 133 I C 0.447 176.716 176.117 0.254 0.000 1.568 133 I CA -0.885 60.595 61.300 0.300 0.000 1.115 133 I CB -0.422 37.690 38.000 0.187 0.000 1.300 133 I HN -0.087 nan 8.210 nan 0.000 0.471 134 Y N 3.516 123.917 120.300 0.168 0.000 2.526 134 Y HA 0.307 4.859 4.550 0.003 0.000 0.330 134 Y C 1.062 177.027 175.900 0.109 0.000 1.156 134 Y CA -0.055 58.121 58.100 0.126 0.000 1.419 134 Y CB 0.879 39.414 38.460 0.125 0.000 1.250 134 Y HN 0.445 nan 8.280 nan 0.000 0.540 135 I N 3.730 124.049 120.570 -0.419 0.000 3.491 135 I HA 0.639 4.812 4.170 0.003 0.000 0.332 135 I C 0.588 176.464 176.117 -0.403 0.000 1.565 135 I CA 0.046 61.178 61.300 -0.279 0.000 1.050 135 I CB -0.017 37.901 38.000 -0.137 0.000 1.348 135 I HN 0.875 nan 8.210 nan 0.000 0.506 136 G N 2.606 110.890 108.800 -0.859 0.000 2.527 136 G HA2 -0.298 3.664 3.960 0.003 0.000 0.227 136 G HA3 -0.298 3.664 3.960 0.003 0.000 0.227 136 G C 0.435 175.156 174.900 -0.300 0.000 1.291 136 G CA 0.163 45.009 45.100 -0.423 0.000 0.904 136 G HN 0.802 nan 8.290 nan 0.000 0.577 137 S N -0.273 115.426 115.700 -0.002 0.000 2.575 137 S HA 0.148 4.620 4.470 0.003 0.000 0.215 137 S C 1.781 176.453 174.600 0.119 0.000 0.966 137 S CA 1.256 59.519 58.200 0.105 0.000 0.911 137 S CB 0.639 63.965 63.200 0.210 0.000 0.780 137 S HN 0.854 nan 8.310 nan 0.000 0.514 138 Q N 1.413 121.255 119.800 0.070 0.000 2.135 138 Q HA -0.074 4.268 4.340 0.003 0.000 0.204 138 Q C 2.072 178.154 176.000 0.137 0.000 0.981 138 Q CA 1.683 57.563 55.803 0.128 0.000 0.856 138 Q CB -0.841 27.959 28.738 0.104 0.000 0.902 138 Q HN 0.730 nan 8.270 nan 0.000 0.425 139 G N 1.044 109.885 108.800 0.069 0.000 2.421 139 G HA2 -0.283 3.679 3.960 0.003 0.000 0.216 139 G HA3 -0.283 3.679 3.960 0.003 0.000 0.216 139 G C 1.309 176.292 174.900 0.139 0.000 1.171 139 G CA 0.897 46.054 45.100 0.095 0.000 0.775 139 G HN 0.434 nan 8.290 nan 0.000 0.543 140 I N 0.551 121.208 120.570 0.145 0.000 2.286 140 I HA -0.034 4.138 4.170 0.003 0.000 0.245 140 I C 2.722 178.938 176.117 0.164 0.000 1.104 140 I CA 0.755 62.148 61.300 0.154 0.000 1.397 140 I CB -0.239 37.841 38.000 0.133 0.000 1.072 140 I HN 0.041 nan 8.210 nan 0.000 0.417 141 V N 1.311 121.343 119.914 0.196 0.000 2.295 141 V HA -0.305 3.817 4.120 0.003 0.000 0.246 141 V C 2.545 178.757 176.094 0.197 0.000 1.049 141 V CA 2.223 64.669 62.300 0.243 0.000 1.024 141 V CB -1.134 30.874 31.823 0.307 0.000 0.648 141 V HN 0.677 nan 8.190 nan 0.000 0.447 142 Q N 1.244 121.082 119.800 0.064 0.000 2.245 142 Q HA 0.045 4.387 4.340 0.003 0.000 0.201 142 Q C 2.058 177.980 176.000 -0.130 0.000 0.955 142 Q CA 2.071 57.662 55.803 -0.354 0.000 0.870 142 Q CB -0.979 27.203 28.738 -0.925 0.000 0.945 142 Q HN 0.415 nan 8.270 nan 0.000 0.461 143 G N 0.199 109.043 108.800 0.074 0.000 2.440 143 G HA2 -0.256 3.706 3.960 0.003 0.000 0.218 143 G HA3 -0.256 3.706 3.960 0.003 0.000 0.218 143 G C 1.392 176.367 174.900 0.125 0.000 1.154 143 G CA 1.310 46.503 45.100 0.155 0.000 0.767 143 G HN 0.473 nan 8.290 nan 0.000 0.552 144 T N -0.236 114.432 114.554 0.189 0.000 2.821 144 T HA -0.146 4.206 4.350 0.003 0.000 0.267 144 T C 1.962 176.851 174.700 0.315 0.000 1.046 144 T CA 1.200 63.469 62.100 0.280 0.000 1.139 144 T CB -0.355 68.664 68.868 0.252 0.000 0.871 144 T HN 0.381 nan 8.240 nan 0.000 0.454 145 Y N 2.153 122.521 120.300 0.112 0.000 2.165 145 Y HA -0.212 4.340 4.550 0.003 0.000 0.286 145 Y C 2.517 178.385 175.900 -0.053 0.000 1.155 145 Y CA 1.868 60.020 58.100 0.085 0.000 1.164 145 Y CB -0.233 38.233 38.460 0.009 0.000 0.978 145 Y HN 0.107 nan 8.280 nan 0.000 0.513 146 E N -0.306 119.796 120.200 -0.163 0.000 2.085 146 E HA -0.164 4.188 4.350 0.003 0.000 0.194 146 E C 2.141 178.473 176.600 -0.447 0.000 0.994 146 E CA 2.248 58.364 56.400 -0.473 0.000 0.801 146 E CB -0.530 28.618 29.700 -0.920 0.000 0.743 146 E HN 0.509 nan 8.360 nan 0.000 0.453 147 T N -0.228 114.139 114.554 -0.311 0.000 2.684 147 T HA -0.149 4.203 4.350 0.003 0.000 0.267 147 T C 1.415 175.777 174.700 -0.564 0.000 1.036 147 T CA 1.567 63.419 62.100 -0.413 0.000 1.148 147 T CB -0.449 68.202 68.868 -0.363 0.000 0.863 147 T HN 0.152 nan 8.240 nan 0.000 0.436 148 F N 1.119 120.919 119.950 -0.249 0.000 2.456 148 F HA 0.288 4.817 4.527 0.003 0.000 0.298 148 F C 2.459 178.073 175.800 -0.311 0.000 1.104 148 F CA 0.219 58.081 58.000 -0.231 0.000 1.435 148 F CB -0.550 38.387 39.000 -0.105 0.000 1.078 148 F HN 0.119 nan 8.300 nan 0.000 0.546 149 A N -0.091 122.534 122.820 -0.326 0.000 1.898 149 A HA -0.190 4.132 4.320 0.003 0.000 0.216 149 A C 2.081 179.528 177.584 -0.229 0.000 1.181 149 A CA 1.772 53.603 52.037 -0.343 0.000 0.620 149 A CB -0.615 18.068 19.000 -0.528 0.000 0.819 149 A HN 0.309 nan 8.150 nan 0.000 0.442 150 E N 0.095 120.125 120.200 -0.283 0.000 2.106 150 E HA -0.109 4.243 4.350 0.003 0.000 0.192 150 E C 1.724 178.210 176.600 -0.191 0.000 0.984 150 E CA 1.518 57.789 56.400 -0.214 0.000 0.806 150 E CB -0.441 29.130 29.700 -0.215 0.000 0.750 150 E HN 0.216 nan 8.360 nan 0.000 0.458 151 V N 0.922 120.596 119.914 -0.401 0.000 2.392 151 V HA -0.290 3.832 4.120 0.003 0.000 0.249 151 V C 2.382 178.537 176.094 0.102 0.000 1.059 151 V CA 1.893 64.019 62.300 -0.290 0.000 1.051 151 V CB -0.982 30.596 31.823 -0.409 0.000 0.658 151 V HN 0.483 nan 8.190 nan 0.000 0.455 152 A N -0.339 122.536 122.820 0.092 0.000 1.898 152 A HA -0.191 4.131 4.320 0.003 0.000 0.216 152 A C 2.381 180.021 177.584 0.094 0.000 1.181 152 A CA 1.653 53.810 52.037 0.199 0.000 0.620 152 A CB -0.454 18.596 19.000 0.084 0.000 0.819 152 A HN 0.486 nan 8.150 nan 0.000 0.442 153 R N -0.628 119.870 120.500 -0.003 0.000 2.080 153 R HA -0.162 4.181 4.340 0.003 0.000 0.236 153 R C 2.555 178.804 176.300 -0.085 0.000 1.137 153 R CA 1.889 57.966 56.100 -0.038 0.000 0.943 153 R CB -0.396 29.869 30.300 -0.058 0.000 0.846 153 R HN 0.661 nan 8.270 nan 0.000 0.431 154 Q N -1.042 118.681 119.800 -0.128 0.000 2.124 154 Q HA -0.180 4.162 4.340 0.003 0.000 0.202 154 Q C 1.133 176.820 176.000 -0.521 0.000 0.977 154 Q CA 1.679 57.295 55.803 -0.311 0.000 0.850 154 Q CB 0.098 28.647 28.738 -0.315 0.000 0.901 154 Q HN 0.595 nan 8.270 nan 0.000 0.429 155 H N -3.500 115.436 119.070 -0.224 0.000 3.255 155 H HA 0.175 4.733 4.556 0.004 0.000 0.256 155 H C -0.096 174.725 175.328 -0.846 0.000 1.049 155 H CA -0.014 55.686 56.048 -0.580 0.000 1.202 155 H CB 0.818 30.046 29.762 -0.891 0.000 1.497 155 H HN 0.035 nan 8.280 nan 0.000 0.503 156 F N -0.242 119.761 119.950 0.088 0.000 2.815 156 F HA 0.361 4.890 4.527 0.003 0.000 0.335 156 F C 1.121 176.929 175.800 0.014 0.000 1.179 156 F CA -0.012 58.018 58.000 0.050 0.000 1.204 156 F CB 1.373 40.401 39.000 0.047 0.000 1.050 156 F HN 0.183 nan 8.300 nan 0.000 0.510 157 G N 0.431 109.279 108.800 0.080 0.000 2.198 157 G HA2 -0.038 3.924 3.960 0.003 0.000 0.260 157 G HA3 -0.038 3.924 3.960 0.003 0.000 0.260 157 G C 1.181 176.108 174.900 0.045 0.000 1.025 157 G CA 0.254 45.382 45.100 0.047 0.000 0.769 157 G HN 1.313 nan 8.290 nan 0.000 0.507 158 G N -2.692 106.139 108.800 0.051 0.000 2.175 158 G HA2 0.150 4.112 3.960 0.003 0.000 0.244 158 G HA3 0.150 4.112 3.960 0.003 0.000 0.244 158 G C 0.550 175.458 174.900 0.013 0.000 0.982 158 G CA 1.516 46.630 45.100 0.023 0.000 0.641 158 G HN 2.293 nan 8.290 nan 0.000 0.527 159 T N -1.038 113.538 114.554 0.038 0.000 2.883 159 T HA 0.632 4.984 4.350 0.003 0.000 0.301 159 T C 0.696 175.403 174.700 0.012 0.000 1.158 159 T CA -0.454 61.641 62.100 -0.009 0.000 1.007 159 T CB 1.336 70.176 68.868 -0.046 0.000 1.186 159 T HN 0.337 nan 8.240 nan 0.000 0.499 160 L N 1.971 123.168 121.223 -0.043 0.000 2.640 160 L HA 0.464 4.806 4.340 0.003 0.000 0.230 160 L C 1.434 178.229 176.870 -0.125 0.000 1.123 160 L CA -0.416 54.352 54.840 -0.120 0.000 0.900 160 L CB -0.233 41.760 42.059 -0.111 0.000 1.146 160 L HN 0.748 nan 8.230 nan 0.000 0.484 161 A N 0.363 123.139 122.820 -0.073 0.000 2.567 161 A HA 0.340 4.662 4.320 0.003 0.000 0.240 161 A C 1.477 179.020 177.584 -0.068 0.000 1.053 161 A CA 0.849 52.852 52.037 -0.057 0.000 0.755 161 A CB -0.282 18.698 19.000 -0.034 0.000 0.978 161 A HN 0.622 nan 8.150 nan 0.000 0.507 162 G N 1.707 110.468 108.800 -0.064 0.000 2.153 162 G HA2 -0.097 3.865 3.960 0.003 0.000 0.252 162 G HA3 -0.097 3.865 3.960 0.003 0.000 0.252 162 G C 0.400 175.232 174.900 -0.113 0.000 0.994 162 G CA 1.246 46.309 45.100 -0.062 0.000 0.698 162 G HN 2.402 nan 8.290 nan 0.000 0.521 163 T N -1.881 112.567 114.554 -0.177 0.000 2.907 163 T HA 0.761 5.113 4.350 0.003 0.000 0.292 163 T C -0.153 174.445 174.700 -0.171 0.000 1.043 163 T CA -1.015 60.929 62.100 -0.259 0.000 1.003 163 T CB 2.524 71.052 68.868 -0.568 0.000 1.084 163 T HN 0.507 nan 8.240 nan 0.000 0.483 164 I N 2.601 123.093 120.570 -0.129 0.000 2.354 164 I HA 0.386 4.558 4.170 0.003 0.000 0.292 164 I C 0.652 176.733 176.117 -0.060 0.000 0.989 164 I CA -0.713 60.557 61.300 -0.051 0.000 1.188 164 I CB 1.889 39.930 38.000 0.069 0.000 1.342 164 I HN 0.881 nan 8.210 nan 0.000 0.457 165 T N 6.538 121.053 114.554 -0.064 0.000 2.795 165 T HA 0.557 4.909 4.350 0.003 0.000 0.282 165 T C -0.884 173.808 174.700 -0.013 0.000 0.980 165 T CA -0.601 61.479 62.100 -0.033 0.000 1.012 165 T CB 1.195 70.040 68.868 -0.038 0.000 0.936 165 T HN 0.327 nan 8.240 nan 0.000 0.457 166 L N 4.529 125.763 121.223 0.019 0.000 2.313 166 L HA 0.811 5.153 4.340 0.003 0.000 0.283 166 L C 0.035 176.903 176.870 -0.003 0.000 1.013 166 L CA 0.298 55.153 54.840 0.025 0.000 0.816 166 L CB 1.640 43.753 42.059 0.089 0.000 1.236 166 L HN 1.023 nan 8.230 nan 0.000 0.419 167 T N 3.154 117.701 114.554 -0.013 0.000 2.647 167 T HA 0.948 5.300 4.350 0.003 0.000 0.295 167 T C -1.836 172.862 174.700 -0.004 0.000 1.126 167 T CA 0.037 62.135 62.100 -0.003 0.000 1.040 167 T CB 1.418 70.287 68.868 0.001 0.000 1.472 167 T HN 1.024 nan 8.240 nan 0.000 0.500 168 A N -0.383 122.446 122.820 0.015 0.000 2.574 168 A HA 0.806 5.128 4.320 0.003 0.000 0.297 168 A C 0.035 177.627 177.584 0.013 0.000 1.062 168 A CA 0.060 52.102 52.037 0.009 0.000 0.686 168 A CB 0.981 20.003 19.000 0.037 0.000 1.285 168 A HN 2.233 nan 8.150 nan 0.000 0.403 169 G N -0.224 108.569 108.800 -0.013 0.000 3.439 169 G HA2 0.159 4.121 3.960 0.003 0.000 0.686 169 G HA3 0.159 4.121 3.960 0.003 0.000 0.686 169 G C -0.611 174.264 174.900 -0.042 0.000 1.075 169 G CA -0.213 44.877 45.100 -0.018 0.000 0.926 169 G HN 1.363 nan 8.290 nan 0.000 0.485 170 L N 2.864 124.058 121.223 -0.047 0.000 3.108 170 L HA 0.441 4.783 4.340 0.003 0.000 0.251 170 L C 1.679 178.507 176.870 -0.070 0.000 1.315 170 L CA 0.145 54.948 54.840 -0.062 0.000 1.048 170 L CB 0.151 42.178 42.059 -0.054 0.000 1.432 170 L HN 0.768 nan 8.230 nan 0.000 0.543 171 G N -0.512 108.254 108.800 -0.057 0.000 2.624 171 G HA2 0.398 4.360 3.960 0.003 0.000 0.217 171 G HA3 0.398 4.360 3.960 0.003 0.000 0.217 171 G C 0.527 175.385 174.900 -0.070 0.000 1.506 171 G CA 0.092 45.163 45.100 -0.048 0.000 1.072 171 G HN 0.290 nan 8.290 nan 0.000 0.568 175 G N 1.407 110.133 108.800 -0.123 0.000 2.479 175 G HA2 0.162 4.124 3.960 0.003 0.000 0.220 175 G HA3 0.162 4.124 3.960 0.003 0.000 0.220 175 G C 1.748 176.575 174.900 -0.121 0.000 1.115 175 G CA 1.744 46.750 45.100 -0.157 0.000 0.757 175 G HN 1.085 nan 8.290 nan 0.000 0.560 176 A N 0.038 122.817 122.820 -0.068 0.000 2.119 176 A HA 0.095 4.417 4.320 0.003 0.000 0.216 176 A C 2.243 179.872 177.584 0.075 0.000 1.152 176 A CA 1.313 53.396 52.037 0.076 0.000 0.708 176 A CB -0.189 18.864 19.000 0.089 0.000 0.805 176 A HN 0.457 nan 8.150 nan 0.000 0.460 177 Q N -0.165 119.631 119.800 -0.007 0.000 2.061 177 Q HA -0.151 4.191 4.340 0.003 0.000 0.204 177 Q C -0.554 175.385 176.000 -0.101 0.000 0.984 177 Q CA 1.852 57.624 55.803 -0.051 0.000 0.846 177 Q CB -1.196 27.493 28.738 -0.082 0.000 0.902 177 Q HN 0.484 nan 8.270 nan 0.000 0.421 178 P HA -0.192 nan 4.420 nan 0.000 0.215 178 P C 1.274 178.568 177.300 -0.009 0.000 1.157 178 P CA 1.170 64.244 63.100 -0.043 0.000 0.868 178 P CB -0.064 31.639 31.700 0.005 0.000 0.788 179 L N -1.164 120.101 121.223 0.070 0.000 2.046 179 L HA -0.175 4.167 4.340 0.003 0.000 0.208 179 L C 2.407 179.353 176.870 0.127 0.000 1.077 179 L CA 1.601 56.495 54.840 0.091 0.000 0.747 179 L CB -0.953 41.185 42.059 0.132 0.000 0.896 179 L HN -0.041 nan 8.230 nan 0.000 0.432 180 A N -0.899 122.004 122.820 0.138 0.000 1.972 180 A HA -0.138 4.184 4.320 0.003 0.000 0.219 180 A C 2.225 179.837 177.584 0.046 0.000 1.169 180 A CA 1.631 53.796 52.037 0.214 0.000 0.635 180 A CB -0.557 18.594 19.000 0.251 0.000 0.810 180 A HN 0.250 nan 8.150 nan 0.000 0.446 181 V N 0.472 120.269 119.914 -0.195 0.000 2.346 181 V HA -0.087 4.036 4.120 0.003 0.000 0.244 181 V C 1.945 177.991 176.094 -0.081 0.000 1.037 181 V CA 1.681 63.805 62.300 -0.293 0.000 1.029 181 V CB -1.090 30.459 31.823 -0.457 0.000 0.663 181 V HN 0.775 nan 8.190 nan 0.000 0.454 185 G N 0.477 109.359 108.800 0.137 0.000 2.175 185 G HA2 -0.210 3.752 3.960 0.003 0.000 0.244 185 G HA3 -0.210 3.752 3.960 0.003 0.000 0.244 185 G C 0.443 175.338 174.900 -0.008 0.000 0.982 185 G CA 0.180 45.312 45.100 0.053 0.000 0.641 185 G HN 0.541 nan 8.290 nan 0.000 0.527 186 G N -0.936 107.843 108.800 -0.036 0.000 2.528 186 G HA2 0.652 4.614 3.960 0.003 0.000 0.289 186 G HA3 0.652 4.614 3.960 0.003 0.000 0.289 186 G C 0.251 175.106 174.900 -0.075 0.000 1.192 186 G CA 0.289 45.337 45.100 -0.087 0.000 0.921 186 G HN 1.441 nan 8.290 nan 0.000 0.512 187 V N -0.648 119.218 119.914 -0.081 0.000 2.567 187 V HA 0.604 4.726 4.120 0.003 0.000 0.289 187 V C -0.178 175.866 176.094 -0.083 0.000 1.049 187 V CA -0.883 61.378 62.300 -0.065 0.000 0.969 187 V CB 0.843 32.642 31.823 -0.040 0.000 0.995 187 V HN 0.852 nan 8.190 nan 0.000 0.471 188 C N 7.753 127.004 119.300 -0.080 0.000 2.369 188 C HA 0.751 5.213 4.460 0.003 0.000 0.322 188 C C -0.805 174.146 174.990 -0.066 0.000 1.258 188 C CA -0.798 58.162 59.018 -0.096 0.000 1.487 188 C CB 0.550 28.214 27.740 -0.128 0.000 2.165 188 C HN 1.062 nan 8.230 nan 0.000 0.483 189 L N 6.453 127.644 121.223 -0.054 0.000 2.298 189 L HA 0.793 5.135 4.340 0.003 0.000 0.284 189 L C -0.062 176.773 176.870 -0.058 0.000 1.013 189 L CA -0.092 54.714 54.840 -0.057 0.000 0.824 189 L CB 1.144 43.169 42.059 -0.057 0.000 1.221 189 L HN 0.861 nan 8.230 nan 0.000 0.418 190 A N 6.483 129.266 122.820 -0.061 0.000 2.285 190 A HA 0.698 5.020 4.320 0.003 0.000 0.310 190 A C -0.730 176.818 177.584 -0.060 0.000 1.266 190 A CA -0.595 51.408 52.037 -0.057 0.000 0.832 190 A CB 0.266 19.234 19.000 -0.054 0.000 1.163 190 A HN 0.529 nan 8.150 nan 0.000 0.499 191 I N 1.780 122.312 120.570 -0.063 0.000 2.441 191 I HA 0.499 4.671 4.170 0.003 0.000 0.287 191 I C 0.304 176.380 176.117 -0.069 0.000 1.049 191 I CA -0.182 61.073 61.300 -0.075 0.000 1.381 191 I CB 0.671 38.614 38.000 -0.095 0.000 1.409 191 I HN 0.778 nan 8.210 nan 0.000 0.523 192 E N 4.615 124.772 120.200 -0.071 0.000 2.291 192 E HA 0.344 4.696 4.350 0.003 0.000 0.276 192 E C 0.168 176.725 176.600 -0.073 0.000 0.896 192 E CA -0.695 55.664 56.400 -0.068 0.000 0.774 192 E CB 1.770 31.438 29.700 -0.054 0.000 1.227 192 E HN 0.299 nan 8.360 nan 0.000 0.413 193 V N 0.484 120.347 119.914 -0.085 0.000 2.626 193 V HA 0.079 4.201 4.120 0.003 0.000 0.252 193 V C 0.714 176.774 176.094 -0.057 0.000 1.067 193 V CA 1.425 63.677 62.300 -0.081 0.000 1.081 193 V CB -0.311 31.452 31.823 -0.100 0.000 0.686 193 V HN 0.624 nan 8.190 nan 0.000 0.468 194 D N 1.887 122.258 120.400 -0.048 0.000 2.396 194 D HA 0.279 4.921 4.640 0.003 0.000 0.225 194 D C -1.352 174.929 176.300 -0.031 0.000 1.121 194 D CA -2.496 51.483 54.000 -0.034 0.000 0.853 194 D CB 1.939 42.723 40.800 -0.028 0.000 1.043 194 D HN 0.175 nan 8.370 nan 0.000 0.500 195 P HA -0.128 nan 4.420 nan 0.000 0.217 195 P C 1.043 178.333 177.300 -0.018 0.000 1.150 195 P CA 0.813 63.898 63.100 -0.025 0.000 0.832 195 P CB 0.282 31.968 31.700 -0.023 0.000 0.787 196 A N -0.009 122.803 122.820 -0.014 0.000 2.015 196 A HA -0.146 4.176 4.320 0.003 0.000 0.219 196 A C 2.491 180.070 177.584 -0.009 0.000 1.163 196 A CA 1.490 53.522 52.037 -0.009 0.000 0.646 196 A CB -1.088 17.909 19.000 -0.006 0.000 0.806 196 A HN 0.047 nan 8.150 nan 0.000 0.448 197 R N 0.163 120.654 120.500 -0.014 0.000 2.066 197 R HA -0.011 4.331 4.340 0.003 0.000 0.232 197 R C 1.797 178.087 176.300 -0.018 0.000 1.131 197 R CA 1.701 57.790 56.100 -0.018 0.000 0.955 197 R CB -0.526 29.759 30.300 -0.025 0.000 0.851 197 R HN 0.540 nan 8.270 nan 0.000 0.432 198 I N 0.320 120.878 120.570 -0.020 0.000 2.208 198 I HA -0.276 3.896 4.170 0.003 0.000 0.245 198 I C 2.346 178.460 176.117 -0.005 0.000 1.097 198 I CA 1.364 62.654 61.300 -0.017 0.000 1.363 198 I CB -0.329 37.657 38.000 -0.023 0.000 1.051 198 I HN 0.300 nan 8.210 nan 0.000 0.413 199 Q N 1.285 121.083 119.800 -0.004 0.000 2.119 199 Q HA -0.148 4.194 4.340 0.003 0.000 0.201 199 Q C 2.194 178.203 176.000 0.015 0.000 0.972 199 Q CA 1.549 57.353 55.803 0.003 0.000 0.847 199 Q CB -0.124 28.614 28.738 -0.000 0.000 0.903 199 Q HN 0.301 nan 8.270 nan 0.000 0.433 200 R N -0.616 119.892 120.500 0.014 0.000 2.096 200 R HA -0.051 4.291 4.340 0.003 0.000 0.235 200 R C 2.119 178.450 176.300 0.052 0.000 1.127 200 R CA 1.203 57.319 56.100 0.027 0.000 0.968 200 R CB -0.059 30.251 30.300 0.015 0.000 0.861 200 R HN 0.146 nan 8.270 nan 0.000 0.440 201 R N 0.488 121.015 120.500 0.046 0.000 2.092 201 R HA -0.043 4.299 4.340 0.003 0.000 0.231 201 R C 2.173 178.543 176.300 0.117 0.000 1.119 201 R CA 1.106 57.266 56.100 0.100 0.000 0.970 201 R CB -0.500 29.834 30.300 0.057 0.000 0.864 201 R HN 0.303 nan 8.270 nan 0.000 0.440 202 I N 1.071 121.677 120.570 0.059 0.000 2.193 202 I HA -0.235 3.937 4.170 0.003 0.000 0.240 202 I C 1.565 177.704 176.117 0.037 0.000 1.084 202 I CA 1.293 62.616 61.300 0.038 0.000 1.365 202 I CB -0.390 37.620 38.000 0.016 0.000 1.064 202 I HN -0.010 nan 8.210 nan 0.000 0.410 203 D N -0.107 120.315 120.400 0.036 0.000 2.239 203 D HA -0.218 4.424 4.640 0.003 0.000 0.202 203 D C 1.835 178.161 176.300 0.042 0.000 0.993 203 D CA 1.587 55.606 54.000 0.032 0.000 0.874 203 D CB -0.241 40.579 40.800 0.033 0.000 0.922 203 D HN 0.213 nan 8.370 nan 0.000 0.464 204 T N -0.987 113.614 114.554 0.078 0.000 3.132 204 T HA 0.058 4.410 4.350 0.003 0.000 0.274 204 T C -0.046 174.681 174.700 0.044 0.000 1.011 204 T CA -0.256 61.907 62.100 0.105 0.000 0.899 204 T CB -0.123 68.864 68.868 0.198 0.000 1.089 204 T HN 0.025 nan 8.240 nan 0.000 0.543 205 N N 0.211 118.913 118.700 0.003 0.000 2.818 205 N HA -0.160 4.582 4.740 0.003 0.000 0.250 205 N C -0.173 175.227 175.510 -0.184 0.000 1.108 205 N CA 0.754 53.745 53.050 -0.098 0.000 0.745 205 N CB -1.718 36.678 38.487 -0.152 0.000 1.104 205 N HN 0.514 nan 8.380 nan 0.000 0.557 206 Y N 0.024 120.318 120.300 -0.012 0.000 2.503 206 Y HA 0.362 4.914 4.550 0.003 0.000 0.278 206 Y C 1.409 177.299 175.900 -0.018 0.000 1.111 206 Y CA 0.521 58.616 58.100 -0.009 0.000 1.270 206 Y CB 0.746 39.205 38.460 -0.003 0.000 1.063 206 Y HN 0.150 nan 8.280 nan 0.000 0.548 207 L N -0.131 121.155 121.223 0.105 0.000 2.401 207 L HA 0.248 4.590 4.340 0.003 0.000 0.266 207 L C -0.298 176.580 176.870 0.014 0.000 0.991 207 L CA -0.539 54.330 54.840 0.049 0.000 0.818 207 L CB 1.941 44.026 42.059 0.045 0.000 1.321 207 L HN -0.016 nan 8.230 nan 0.000 0.413 208 D N 0.728 121.125 120.400 -0.004 0.000 2.120 208 D HA 0.026 4.668 4.640 0.003 0.000 0.202 208 D C 0.641 176.933 176.300 -0.013 0.000 0.972 208 D CA 1.071 55.063 54.000 -0.014 0.000 0.837 208 D CB 0.564 41.352 40.800 -0.020 0.000 0.989 208 D HN 0.493 nan 8.370 nan 0.000 0.469 212 D N 0.872 121.246 120.400 -0.043 0.000 2.363 212 D HA 0.310 4.952 4.640 0.003 0.000 0.214 212 D C 0.445 176.715 176.300 -0.051 0.000 1.093 212 D CA -0.217 53.755 54.000 -0.046 0.000 0.837 212 D CB 0.504 41.281 40.800 -0.039 0.000 0.948 212 D HN 0.298 nan 8.370 nan 0.000 0.507 213 S N 0.395 116.063 115.700 -0.053 0.000 2.420 213 S HA 0.256 4.728 4.470 0.003 0.000 0.313 213 S C 0.753 175.308 174.600 -0.075 0.000 1.079 213 S CA -0.858 57.307 58.200 -0.057 0.000 1.104 213 S CB 0.648 63.819 63.200 -0.049 0.000 0.969 213 S HN 0.219 nan 8.310 nan 0.000 0.471 214 L N 5.175 126.347 121.223 -0.085 0.000 2.046 214 L HA -0.008 4.334 4.340 0.003 0.000 0.208 214 L C 1.570 178.364 176.870 -0.126 0.000 1.077 214 L CA 2.147 56.918 54.840 -0.115 0.000 0.747 214 L CB -0.559 41.432 42.059 -0.115 0.000 0.896 214 L HN 0.610 nan 8.230 nan 0.000 0.432 215 D N -0.075 120.267 120.400 -0.096 0.000 2.117 215 D HA -0.105 4.537 4.640 0.003 0.000 0.198 215 D C 2.217 178.470 176.300 -0.078 0.000 0.982 215 D CA 1.456 55.405 54.000 -0.086 0.000 0.828 215 D CB -0.247 40.518 40.800 -0.059 0.000 0.967 215 D HN 0.506 nan 8.370 nan 0.000 0.464 216 A N 1.320 124.100 122.820 -0.067 0.000 1.858 216 A HA -0.072 4.250 4.320 0.003 0.000 0.216 216 A C 2.356 179.898 177.584 -0.071 0.000 1.190 216 A CA 2.412 54.414 52.037 -0.059 0.000 0.617 216 A CB -0.927 18.044 19.000 -0.049 0.000 0.827 216 A HN 0.225 nan 8.150 nan 0.000 0.443 217 A N -0.839 121.929 122.820 -0.087 0.000 1.917 217 A HA -0.126 4.196 4.320 0.003 0.000 0.219 217 A C 2.103 179.610 177.584 -0.128 0.000 1.182 217 A CA 1.958 53.934 52.037 -0.102 0.000 0.633 217 A CB -0.613 18.316 19.000 -0.119 0.000 0.819 217 A HN 0.459 nan 8.150 nan 0.000 0.448 218 L N 0.356 121.477 121.223 -0.170 0.000 2.093 218 L HA -0.037 4.305 4.340 0.003 0.000 0.208 218 L C 1.644 178.454 176.870 -0.100 0.000 1.085 218 L CA 1.617 56.325 54.840 -0.220 0.000 0.755 218 L CB -0.674 41.215 42.059 -0.284 0.000 0.904 218 L HN 0.703 nan 8.230 nan 0.000 0.435 222 K N 0.519 120.947 120.400 0.046 0.000 2.097 222 K HA -0.062 4.260 4.320 0.003 0.000 0.205 222 K C 1.980 178.595 176.600 0.024 0.000 1.050 222 K CA 1.285 57.607 56.287 0.058 0.000 0.938 222 K CB -0.154 32.394 32.500 0.081 0.000 0.718 222 K HN 0.515 nan 8.250 nan 0.000 0.442 223 Q N 0.370 120.177 119.800 0.011 0.000 2.002 223 Q HA -0.126 4.216 4.340 0.003 0.000 0.204 223 Q C 2.070 178.069 176.000 -0.002 0.000 0.988 223 Q CA 1.936 57.740 55.803 0.002 0.000 0.843 223 Q CB -0.271 28.464 28.738 -0.005 0.000 0.908 223 Q HN 0.288 nan 8.270 nan 0.000 0.420 224 A N 1.052 123.869 122.820 -0.005 0.000 1.902 224 A HA -0.211 4.111 4.320 0.003 0.000 0.217 224 A C 2.105 179.683 177.584 -0.011 0.000 1.181 224 A CA 1.897 53.928 52.037 -0.010 0.000 0.623 224 A CB -0.502 18.489 19.000 -0.015 0.000 0.818 224 A HN 0.378 nan 8.150 nan 0.000 0.443 225 K N -0.327 120.069 120.400 -0.007 0.000 2.063 225 K HA -0.246 4.076 4.320 0.003 0.000 0.208 225 K C 1.986 178.579 176.600 -0.011 0.000 1.048 225 K CA 1.901 58.179 56.287 -0.014 0.000 0.928 225 K CB -0.163 32.333 32.500 -0.007 0.000 0.713 225 K HN 0.383 nan 8.250 nan 0.000 0.442 226 E N 1.123 121.321 120.200 -0.003 0.000 2.051 226 E HA -0.164 4.189 4.350 0.003 0.000 0.192 226 E C 1.144 177.741 176.600 -0.004 0.000 0.991 226 E CA 1.687 58.086 56.400 -0.002 0.000 0.799 226 E CB 0.071 29.773 29.700 0.002 0.000 0.748 226 E HN 0.402 nan 8.360 nan 0.000 0.449 227 E N 0.423 120.620 120.200 -0.005 0.000 2.516 227 E HA -0.044 4.308 4.350 0.003 0.000 0.199 227 E C -0.273 176.323 176.600 -0.007 0.000 1.069 227 E CA 0.173 56.570 56.400 -0.005 0.000 0.876 227 E CB -0.046 29.651 29.700 -0.006 0.000 0.843 227 E HN 0.181 nan 8.360 nan 0.000 0.530 228 K N 0.894 121.288 120.400 -0.010 0.000 3.078 228 K HA -0.197 4.125 4.320 0.003 0.000 0.261 228 K C -0.125 176.468 176.600 -0.012 0.000 0.947 228 K CA 0.542 56.820 56.287 -0.014 0.000 0.702 228 K CB -0.844 31.650 32.500 -0.011 0.000 1.318 228 K HN -0.031 nan 8.250 nan 0.000 0.473 229 K N 0.900 121.293 120.400 -0.012 0.000 2.130 229 K HA 0.435 4.757 4.320 0.003 0.000 0.268 229 K C -0.184 176.409 176.600 -0.013 0.000 0.983 229 K CA -0.240 56.042 56.287 -0.009 0.000 0.893 229 K CB 1.471 33.965 32.500 -0.010 0.000 1.066 229 K HN 0.273 nan 8.250 nan 0.000 0.450 230 A N 3.969 126.786 122.820 -0.006 0.000 2.409 230 A HA 0.460 4.782 4.320 0.003 0.000 0.267 230 A C -0.811 176.764 177.584 -0.015 0.000 1.127 230 A CA -0.283 51.749 52.037 -0.008 0.000 0.795 230 A CB -0.042 18.966 19.000 0.014 0.000 1.061 230 A HN 0.525 nan 8.150 nan 0.000 0.502 231 L N 2.673 123.881 121.223 -0.025 0.000 2.565 231 L HA 0.577 4.919 4.340 0.003 0.000 0.261 231 L C -0.239 176.610 176.870 -0.035 0.000 0.932 231 L CA 0.121 54.945 54.840 -0.027 0.000 0.878 231 L CB 2.284 44.328 42.059 -0.025 0.000 1.333 231 L HN 0.729 nan 8.230 nan 0.000 0.409 232 S N 4.528 120.209 115.700 -0.032 0.000 2.454 232 S HA 0.882 5.355 4.470 0.003 0.000 0.306 232 S C -0.552 174.028 174.600 -0.033 0.000 1.100 232 S CA -0.571 57.607 58.200 -0.037 0.000 1.087 232 S CB 1.194 64.377 63.200 -0.029 0.000 1.019 232 S HN 0.512 nan 8.310 nan 0.000 0.480 233 I N 2.271 122.816 120.570 -0.041 0.000 2.447 233 I HA 0.493 4.665 4.170 0.003 0.000 0.287 233 I C 0.510 176.599 176.117 -0.047 0.000 1.023 233 I CA -0.715 60.559 61.300 -0.043 0.000 1.083 233 I CB 2.022 39.991 38.000 -0.052 0.000 1.245 233 I HN 0.893 nan 8.210 nan 0.000 0.434 234 G N 6.270 115.046 108.800 -0.040 0.000 2.320 234 G HA2 0.536 4.498 3.960 0.003 0.000 0.300 234 G HA3 0.536 4.498 3.960 0.003 0.000 0.300 234 G C -1.086 173.783 174.900 -0.051 0.000 1.126 234 G CA -0.334 44.740 45.100 -0.043 0.000 0.896 234 G HN 0.419 nan 8.290 nan 0.000 0.436 235 L N 4.602 125.787 121.223 -0.062 0.000 2.282 235 L HA 0.601 4.943 4.340 0.003 0.000 0.288 235 L C 0.281 177.112 176.870 -0.065 0.000 1.033 235 L CA -0.960 53.839 54.840 -0.069 0.000 0.807 235 L CB 1.837 43.844 42.059 -0.088 0.000 1.209 235 L HN 0.454 nan 8.230 nan 0.000 0.423 236 V N 4.502 124.381 119.914 -0.059 0.000 2.488 236 V HA 0.958 5.080 4.120 0.003 0.000 0.277 236 V C 0.165 176.220 176.094 -0.065 0.000 1.046 236 V CA 0.782 63.048 62.300 -0.057 0.000 0.986 236 V CB 0.065 31.860 31.823 -0.046 0.000 0.989 236 V HN 1.160 nan 8.190 nan 0.000 0.475 237 G N 3.714 112.470 108.800 -0.073 0.000 2.355 237 G HA2 0.198 4.160 3.960 0.003 0.000 0.296 237 G HA3 0.198 4.160 3.960 0.003 0.000 0.296 237 G C -1.769 173.070 174.900 -0.101 0.000 1.507 237 G CA -0.803 44.247 45.100 -0.083 0.000 0.823 237 G HN 0.963 nan 8.290 nan 0.000 0.569 238 N N 0.441 119.076 118.700 -0.109 0.000 2.444 238 N HA 0.482 5.224 4.740 0.003 0.000 0.262 238 N C 1.289 176.707 175.510 -0.153 0.000 0.974 238 N CA 0.236 53.205 53.050 -0.136 0.000 0.933 238 N CB 1.854 40.272 38.487 -0.115 0.000 1.137 238 N HN 0.752 nan 8.380 nan 0.000 0.498 239 A N 3.847 126.545 122.820 -0.203 0.000 1.978 239 A HA -0.135 4.187 4.320 0.003 0.000 0.220 239 A C 1.951 179.322 177.584 -0.355 0.000 1.170 239 A CA 2.035 53.883 52.037 -0.316 0.000 0.636 239 A CB -0.582 18.146 19.000 -0.453 0.000 0.810 239 A HN 0.749 nan 8.150 nan 0.000 0.448 240 A N -0.637 122.072 122.820 -0.185 0.000 2.067 240 A HA -0.071 4.252 4.320 0.003 0.000 0.219 240 A C 1.860 179.420 177.584 -0.040 0.000 1.158 240 A CA 1.477 53.493 52.037 -0.036 0.000 0.661 240 A CB -0.291 18.807 19.000 0.163 0.000 0.801 240 A HN 0.680 nan 8.150 nan 0.000 0.452 241 E N -0.766 119.396 120.200 -0.064 0.000 2.099 241 E HA -0.007 4.345 4.350 0.003 0.000 0.191 241 E C 1.892 178.453 176.600 -0.066 0.000 0.962 241 E CA 0.769 57.138 56.400 -0.052 0.000 0.826 241 E CB -0.101 29.568 29.700 -0.052 0.000 0.788 241 E HN 0.327 nan 8.360 nan 0.000 0.461 242 V N 1.491 121.349 119.914 -0.094 0.000 2.307 242 V HA -0.225 3.897 4.120 0.003 0.000 0.245 242 V C 2.232 178.277 176.094 -0.081 0.000 1.045 242 V CA 1.277 63.521 62.300 -0.094 0.000 1.024 242 V CB -0.313 31.442 31.823 -0.113 0.000 0.651 242 V HN 0.160 nan 8.190 nan 0.000 0.449 243 L N -0.173 120.991 121.223 -0.098 0.000 2.017 243 L HA -0.057 4.285 4.340 0.003 0.000 0.208 243 L C 0.052 176.914 176.870 -0.012 0.000 1.073 243 L CA 2.379 57.186 54.840 -0.056 0.000 0.745 243 L CB -1.969 40.039 42.059 -0.085 0.000 0.894 243 L HN 0.287 nan 8.230 nan 0.000 0.432 244 P HA -0.183 nan 4.420 nan 0.000 0.216 244 P C 1.597 178.899 177.300 0.004 0.000 1.153 244 P CA 1.524 64.627 63.100 0.005 0.000 0.858 244 P CB -0.002 31.699 31.700 0.003 0.000 0.789 245 R N -0.782 119.711 120.500 -0.011 0.000 2.070 245 R HA -0.064 4.278 4.340 0.003 0.000 0.233 245 R C 2.429 178.732 176.300 0.004 0.000 1.137 245 R CA 1.208 57.302 56.100 -0.011 0.000 0.945 245 R CB -1.217 29.065 30.300 -0.030 0.000 0.845 245 R HN 0.194 nan 8.270 nan 0.000 0.430 246 L N 0.342 121.568 121.223 0.006 0.000 2.079 246 L HA -0.209 4.133 4.340 0.003 0.000 0.210 246 L C 2.358 179.293 176.870 0.109 0.000 1.081 246 L CA 1.048 55.924 54.840 0.059 0.000 0.752 246 L CB -0.440 41.667 42.059 0.081 0.000 0.896 246 L HN 0.094 nan 8.230 nan 0.000 0.433 247 V N -0.122 119.835 119.914 0.071 0.000 2.343 247 V HA -0.307 3.815 4.120 0.003 0.000 0.247 247 V C 2.447 178.568 176.094 0.046 0.000 1.051 247 V CA 2.070 64.404 62.300 0.057 0.000 1.036 247 V CB -0.410 31.435 31.823 0.037 0.000 0.654 247 V HN 0.520 nan 8.190 nan 0.000 0.451 248 E N 0.341 120.562 120.200 0.035 0.000 2.208 248 E HA -0.189 4.163 4.350 0.003 0.000 0.193 248 E C 2.047 178.666 176.600 0.032 0.000 0.988 248 E CA 1.483 57.898 56.400 0.026 0.000 0.828 248 E CB -0.034 29.675 29.700 0.016 0.000 0.763 248 E HN 0.761 nan 8.360 nan 0.000 0.478 249 T N -3.327 111.253 114.554 0.044 0.000 3.129 249 T HA 0.225 4.577 4.350 0.003 0.000 0.251 249 T C 1.383 176.126 174.700 0.073 0.000 1.117 249 T CA 0.533 62.663 62.100 0.050 0.000 1.034 249 T CB 0.367 69.263 68.868 0.046 0.000 0.968 249 T HN 0.300 nan 8.240 nan 0.000 0.526 250 G N 1.042 109.886 108.800 0.073 0.000 2.159 250 G HA2 -0.256 3.706 3.960 0.003 0.000 0.256 250 G HA3 -0.256 3.706 3.960 0.003 0.000 0.256 250 G C -0.160 174.791 174.900 0.084 0.000 0.977 250 G CA 0.032 45.168 45.100 0.059 0.000 0.652 250 G HN 0.721 nan 8.290 nan 0.000 0.531 251 F N 1.426 121.368 119.950 -0.014 0.000 2.456 251 F HA 0.569 5.098 4.527 0.003 0.000 0.358 251 F C 0.164 175.953 175.800 -0.018 0.000 1.095 251 F CA -0.541 57.449 58.000 -0.017 0.000 1.216 251 F CB 1.245 40.231 39.000 -0.023 0.000 1.125 251 F HN 0.049 nan 8.300 nan 0.000 0.549 252 V N 8.181 127.557 119.914 -0.897 0.000 2.525 252 V HA 0.363 4.485 4.120 0.003 0.000 0.299 252 V C -2.045 173.523 176.094 -0.876 0.000 1.034 252 V CA -1.552 60.370 62.300 -0.631 0.000 0.863 252 V CB 1.465 33.109 31.823 -0.298 0.000 0.999 252 V HN 0.694 nan 8.190 nan 0.000 0.423 253 P HA 0.277 nan 4.420 nan 0.000 0.274 253 P C -0.071 177.135 177.300 -0.158 0.000 1.237 253 P CA -0.172 62.755 63.100 -0.288 0.000 0.793 253 P CB 1.418 33.105 31.700 -0.021 0.000 0.977 254 D N -0.444 119.893 120.400 -0.104 0.000 2.162 254 D HA 0.020 4.662 4.640 0.003 0.000 0.203 254 D C 0.438 176.788 176.300 0.083 0.000 0.967 254 D CA 1.280 55.271 54.000 -0.015 0.000 0.840 254 D CB 0.307 41.002 40.800 -0.175 0.000 0.972 254 D HN 0.108 nan 8.370 nan 0.000 0.482 255 V N 1.168 121.100 119.914 0.030 0.000 2.789 255 V HA 0.422 4.544 4.120 0.003 0.000 0.311 255 V C -0.921 175.189 176.094 0.027 0.000 1.073 255 V CA -0.933 61.431 62.300 0.107 0.000 0.921 255 V CB 2.855 34.795 31.823 0.194 0.000 1.009 255 V HN -0.057 nan 8.190 nan 0.000 0.426 256 L N 4.218 125.409 121.223 -0.053 0.000 2.470 256 L HA 0.914 5.256 4.340 0.003 0.000 0.268 256 L C -0.188 176.446 176.870 -0.393 0.000 0.964 256 L CA 0.479 55.225 54.840 -0.157 0.000 0.839 256 L CB 2.162 44.127 42.059 -0.157 0.000 1.276 256 L HN 0.903 nan 8.230 nan 0.000 0.403 257 T N 1.098 115.453 114.554 -0.332 0.000 2.626 257 T HA 0.718 5.070 4.350 0.003 0.000 0.279 257 T C -1.580 173.057 174.700 -0.104 0.000 0.983 257 T CA -0.729 61.139 62.100 -0.387 0.000 1.059 257 T CB 1.786 70.419 68.868 -0.391 0.000 1.396 257 T HN 0.588 nan 8.240 nan 0.000 0.519 258 D N -0.747 119.646 120.400 -0.011 0.000 2.886 258 D HA 0.325 4.967 4.640 0.003 0.000 0.216 258 D C -1.159 175.190 176.300 0.080 0.000 1.256 258 D CA -0.407 53.638 54.000 0.074 0.000 0.844 258 D CB 1.657 42.515 40.800 0.096 0.000 1.669 258 D HN 0.468 nan 8.370 nan 0.000 0.513 259 Q N 1.940 121.772 119.800 0.052 0.000 2.158 259 Q HA 0.217 4.559 4.340 0.003 0.000 0.306 259 Q C -0.169 175.877 176.000 0.077 0.000 0.878 259 Q CA -0.409 55.411 55.803 0.028 0.000 1.136 259 Q CB 1.058 29.732 28.738 -0.107 0.000 1.253 259 Q HN 0.689 nan 8.270 nan 0.000 0.441 260 T N -1.801 112.841 114.554 0.147 0.000 2.748 260 T HA 0.060 4.412 4.350 0.003 0.000 0.304 260 T C 1.002 175.847 174.700 0.241 0.000 1.041 260 T CA -0.411 61.797 62.100 0.180 0.000 1.033 260 T CB 1.033 70.076 68.868 0.292 0.000 0.995 260 T HN 0.194 nan 8.240 nan 0.000 0.536 261 S N -0.084 115.757 115.700 0.234 0.000 3.811 261 S HA 0.427 4.899 4.470 0.003 0.000 0.205 261 S C 1.467 176.152 174.600 0.142 0.000 1.445 261 S CA -0.458 57.884 58.200 0.237 0.000 1.097 261 S CB -0.628 62.632 63.200 0.101 0.000 1.350 261 S HN 0.935 nan 8.310 nan 0.000 0.471 262 A N 2.353 125.333 122.820 0.267 0.000 2.119 262 A HA -0.105 4.217 4.320 0.003 0.000 0.217 262 A C 2.052 179.656 177.584 0.033 0.000 1.153 262 A CA 1.079 53.186 52.037 0.117 0.000 0.692 262 A CB -0.909 18.113 19.000 0.037 0.000 0.799 262 A HN 0.949 nan 8.150 nan 0.000 0.458 263 H N -1.383 117.726 119.070 0.066 0.000 2.518 263 H HA -0.035 4.523 4.556 0.004 0.000 0.289 263 H C -0.574 174.777 175.328 0.038 0.000 1.051 263 H CA 1.304 57.379 56.048 0.046 0.000 1.280 263 H CB -0.071 29.720 29.762 0.048 0.000 1.380 263 H HN 0.381 nan 8.280 nan 0.000 0.566 264 D N 1.484 121.560 120.400 -0.539 0.000 2.400 264 D HA 0.160 4.802 4.640 0.003 0.000 0.272 264 D C -2.107 174.130 176.300 -0.104 0.000 1.220 264 D CA -2.240 51.565 54.000 -0.325 0.000 0.897 264 D CB 1.317 41.834 40.800 -0.471 0.000 1.134 264 D HN 0.069 nan 8.370 nan 0.000 0.507 265 P HA -0.004 nan 4.420 nan 0.000 0.242 265 P C 1.317 178.751 177.300 0.223 0.000 1.197 265 P CA 0.057 63.233 63.100 0.127 0.000 0.765 265 P CB 0.798 32.538 31.700 0.066 0.000 0.936 266 L N -0.610 120.652 121.223 0.064 0.000 2.269 266 L HA 0.194 4.536 4.340 0.003 0.000 0.200 266 L C 1.475 178.178 176.870 -0.277 0.000 1.069 266 L CA 0.982 55.761 54.840 -0.102 0.000 0.804 266 L CB 0.014 42.020 42.059 -0.088 0.000 0.987 266 L HN -0.092 nan 8.230 nan 0.000 0.468 267 N N -0.888 117.735 118.700 -0.127 0.000 2.197 267 N HA 0.089 4.831 4.740 0.003 0.000 0.201 267 N C 1.116 176.603 175.510 -0.039 0.000 1.148 267 N CA 0.736 53.718 53.050 -0.113 0.000 0.883 267 N CB 1.343 39.788 38.487 -0.070 0.000 1.012 267 N HN 0.341 nan 8.380 nan 0.000 0.507 268 G N -0.256 108.539 108.800 -0.007 0.000 2.764 268 G HA2 -0.014 3.948 3.960 0.003 0.000 0.218 268 G HA3 -0.014 3.948 3.960 0.003 0.000 0.218 268 G C -0.119 174.842 174.900 0.101 0.000 1.304 268 G CA -0.026 45.075 45.100 0.001 0.000 0.847 268 G HN 0.192 nan 8.290 nan 0.000 0.610 269 Y N 1.816 122.143 120.300 0.045 0.000 2.442 269 Y HA 0.362 4.914 4.550 0.003 0.000 0.330 269 Y C 0.141 176.118 175.900 0.128 0.000 1.129 269 Y CA -0.740 57.404 58.100 0.074 0.000 1.365 269 Y CB 0.557 39.051 38.460 0.056 0.000 1.233 269 Y HN -0.047 nan 8.280 nan 0.000 0.529 270 I N 8.982 129.391 120.570 -0.268 0.000 2.325 270 I HA 0.211 4.383 4.170 0.003 0.000 0.291 270 I C -2.255 173.769 176.117 -0.155 0.000 1.019 270 I CA -2.583 58.635 61.300 -0.135 0.000 1.302 270 I CB 0.702 38.612 38.000 -0.151 0.000 1.401 270 I HN 0.489 nan 8.210 nan 0.000 0.485 271 P HA 0.088 nan 4.420 nan 0.000 0.268 271 P C -0.211 177.059 177.300 -0.050 0.000 1.205 271 P CA -0.303 62.765 63.100 -0.053 0.000 0.771 271 P CB 0.580 32.132 31.700 -0.247 0.000 0.858 272 A N 2.844 125.669 122.820 0.009 0.000 2.567 272 A HA 0.372 4.694 4.320 0.003 0.000 0.240 272 A C 1.534 179.096 177.584 -0.036 0.000 1.053 272 A CA 1.002 53.029 52.037 -0.016 0.000 0.755 272 A CB -1.483 17.522 19.000 0.008 0.000 0.978 272 A HN 0.894 nan 8.150 nan 0.000 0.507 273 G N 0.920 109.696 108.800 -0.040 0.000 2.195 273 G HA2 -0.162 3.800 3.960 0.003 0.000 0.224 273 G HA3 -0.162 3.800 3.960 0.003 0.000 0.224 273 G C -0.078 174.800 174.900 -0.037 0.000 0.990 273 G CA 0.161 45.240 45.100 -0.035 0.000 0.639 273 G HN 0.929 nan 8.290 nan 0.000 0.514 274 L N 2.441 123.635 121.223 -0.047 0.000 2.333 274 L HA 0.552 4.894 4.340 0.003 0.000 0.280 274 L C 1.205 178.059 176.870 -0.027 0.000 1.004 274 L CA -0.514 54.305 54.840 -0.035 0.000 0.820 274 L CB 1.799 43.829 42.059 -0.048 0.000 1.247 274 L HN 0.337 nan 8.230 nan 0.000 0.416 275 T N -0.735 113.811 114.554 -0.014 0.000 2.795 275 T HA 0.160 4.512 4.350 0.003 0.000 0.314 275 T C 1.474 176.175 174.700 0.002 0.000 1.069 275 T CA -0.515 61.578 62.100 -0.011 0.000 1.071 275 T CB 0.811 69.675 68.868 -0.007 0.000 0.988 275 T HN 0.465 nan 8.240 nan 0.000 0.543 276 L N 0.253 121.477 121.223 0.001 0.000 2.081 276 L HA -0.129 4.213 4.340 0.003 0.000 0.212 276 L C 2.441 179.328 176.870 0.029 0.000 1.080 276 L CA 1.671 56.520 54.840 0.015 0.000 0.754 276 L CB -0.701 41.360 42.059 0.004 0.000 0.893 276 L HN 0.685 nan 8.230 nan 0.000 0.433 277 D N -0.155 120.257 120.400 0.020 0.000 2.123 277 D HA -0.141 4.501 4.640 0.003 0.000 0.200 277 D C 2.153 178.473 176.300 0.034 0.000 0.976 277 D CA 0.954 54.968 54.000 0.023 0.000 0.831 277 D CB -0.030 40.778 40.800 0.014 0.000 0.974 277 D HN 0.311 nan 8.370 nan 0.000 0.469 278 E N 0.417 120.636 120.200 0.031 0.000 2.153 278 E HA -0.118 4.234 4.350 0.003 0.000 0.194 278 E C 1.992 178.636 176.600 0.073 0.000 0.988 278 E CA 0.956 57.379 56.400 0.038 0.000 0.811 278 E CB -0.017 29.694 29.700 0.020 0.000 0.746 278 E HN 0.207 nan 8.360 nan 0.000 0.466 279 A N 1.293 124.169 122.820 0.093 0.000 1.873 279 A HA -0.063 4.260 4.320 0.003 0.000 0.215 279 A C 2.370 180.094 177.584 0.232 0.000 1.186 279 A CA 1.547 53.710 52.037 0.210 0.000 0.616 279 A CB -0.591 18.529 19.000 0.199 0.000 0.823 279 A HN 0.294 nan 8.150 nan 0.000 0.442 280 A N -0.606 122.282 122.820 0.113 0.000 1.930 280 A HA -0.142 4.180 4.320 0.003 0.000 0.217 280 A C 2.082 179.694 177.584 0.047 0.000 1.175 280 A CA 1.722 53.792 52.037 0.055 0.000 0.627 280 A CB -0.419 18.599 19.000 0.031 0.000 0.815 280 A HN 0.539 nan 8.150 nan 0.000 0.443 281 E N -0.025 120.209 120.200 0.057 0.000 2.047 281 E HA -0.186 4.166 4.350 0.003 0.000 0.191 281 E C 1.973 178.613 176.600 0.066 0.000 0.987 281 E CA 1.517 57.945 56.400 0.047 0.000 0.799 281 E CB -0.328 29.397 29.700 0.041 0.000 0.752 281 E HN 0.421 nan 8.360 nan 0.000 0.449 282 L N 1.754 123.044 121.223 0.111 0.000 2.017 282 L HA -0.151 4.191 4.340 0.003 0.000 0.208 282 L C 2.773 179.739 176.870 0.161 0.000 1.073 282 L CA 2.068 57.001 54.840 0.155 0.000 0.745 282 L CB -0.685 41.503 42.059 0.214 0.000 0.894 282 L HN 0.055 nan 8.230 nan 0.000 0.432 283 R N -0.694 119.883 120.500 0.128 0.000 2.134 283 R HA -0.264 4.078 4.340 0.003 0.000 0.248 283 R C 2.037 178.286 176.300 -0.085 0.000 1.143 283 R CA 2.074 58.068 56.100 -0.177 0.000 0.957 283 R CB -0.439 29.672 30.300 -0.315 0.000 0.867 283 R HN 0.566 nan 8.270 nan 0.000 0.441 284 A N 0.095 122.898 122.820 -0.029 0.000 1.903 284 A HA -0.031 4.291 4.320 0.003 0.000 0.213 284 A C 2.169 179.756 177.584 0.004 0.000 1.185 284 A CA 0.775 52.802 52.037 -0.017 0.000 0.628 284 A CB -0.382 18.614 19.000 -0.008 0.000 0.830 284 A HN 0.287 nan 8.150 nan 0.000 0.446 285 R N -0.718 119.794 120.500 0.021 0.000 2.075 285 R HA -0.083 4.259 4.340 0.003 0.000 0.226 285 R C -0.609 175.710 176.300 0.032 0.000 1.114 285 R CA 1.606 57.722 56.100 0.026 0.000 0.972 285 R CB 0.076 30.395 30.300 0.032 0.000 0.869 285 R HN 0.352 nan 8.270 nan 0.000 0.437 286 D N -0.786 119.644 120.400 0.049 0.000 2.621 286 D HA 0.205 4.847 4.640 0.003 0.000 0.274 286 D C -2.124 174.226 176.300 0.084 0.000 1.215 286 D CA -1.947 52.088 54.000 0.058 0.000 0.810 286 D CB 1.346 42.181 40.800 0.059 0.000 1.248 286 D HN -0.088 nan 8.370 nan 0.000 0.517 287 P HA -0.172 nan 4.420 nan 0.000 0.217 287 P C 1.145 178.509 177.300 0.107 0.000 1.151 287 P CA 1.302 64.436 63.100 0.056 0.000 0.849 287 P CB 0.483 32.194 31.700 0.018 0.000 0.787 288 K N -1.025 119.425 120.400 0.082 0.000 2.167 288 K HA -0.133 4.189 4.320 0.003 0.000 0.203 288 K C 2.319 178.972 176.600 0.088 0.000 1.052 288 K CA 0.916 57.249 56.287 0.077 0.000 0.956 288 K CB -0.196 32.334 32.500 0.050 0.000 0.735 288 K HN 0.007 nan 8.250 nan 0.000 0.451 289 Q N -0.061 119.794 119.800 0.091 0.000 2.119 289 Q HA -0.185 4.157 4.340 0.003 0.000 0.201 289 Q C 1.768 177.826 176.000 0.096 0.000 0.972 289 Q CA 1.437 57.285 55.803 0.075 0.000 0.847 289 Q CB -0.272 28.503 28.738 0.062 0.000 0.903 289 Q HN 0.335 nan 8.270 nan 0.000 0.433 290 Y N 0.246 120.561 120.300 0.025 0.000 2.089 290 Y HA -0.202 4.350 4.550 0.003 0.000 0.282 290 Y C 1.788 177.710 175.900 0.037 0.000 1.139 290 Y CA 2.009 60.128 58.100 0.033 0.000 1.123 290 Y CB -0.337 38.142 38.460 0.031 0.000 0.980 290 Y HN 0.161 nan 8.280 nan 0.000 0.493 291 I N 0.060 120.832 120.570 0.337 0.000 2.208 291 I HA -0.375 3.797 4.170 0.003 0.000 0.245 291 I C 2.630 178.802 176.117 0.091 0.000 1.097 291 I CA 1.341 62.770 61.300 0.215 0.000 1.363 291 I CB -0.723 37.365 38.000 0.147 0.000 1.051 291 I HN 0.357 nan 8.210 nan 0.000 0.413 292 A N 0.751 123.608 122.820 0.062 0.000 1.877 292 A HA -0.191 4.131 4.320 0.003 0.000 0.216 292 A C 2.410 179.992 177.584 -0.003 0.000 1.186 292 A CA 1.459 53.511 52.037 0.025 0.000 0.620 292 A CB -0.522 18.493 19.000 0.025 0.000 0.822 292 A HN 0.304 nan 8.150 nan 0.000 0.443 293 R N -0.520 119.961 120.500 -0.030 0.000 2.081 293 R HA -0.056 4.286 4.340 0.003 0.000 0.235 293 R C 2.543 178.806 176.300 -0.063 0.000 1.131 293 R CA 1.145 57.207 56.100 -0.064 0.000 0.960 293 R CB -0.535 29.694 30.300 -0.119 0.000 0.856 293 R HN 0.508 nan 8.270 nan 0.000 0.436 294 A N 1.862 124.633 122.820 -0.082 0.000 1.859 294 A HA -0.244 4.078 4.320 0.003 0.000 0.217 294 A C 1.991 179.523 177.584 -0.086 0.000 1.198 294 A CA 1.709 53.747 52.037 0.002 0.000 0.629 294 A CB -0.407 18.657 19.000 0.106 0.000 0.830 294 A HN 0.224 nan 8.150 nan 0.000 0.446 295 K N -0.777 119.585 120.400 -0.064 0.000 2.097 295 K HA -0.169 4.153 4.320 0.003 0.000 0.206 295 K C 2.324 178.876 176.600 -0.081 0.000 1.049 295 K CA 1.695 57.928 56.287 -0.090 0.000 0.933 295 K CB -0.167 32.311 32.500 -0.036 0.000 0.717 295 K HN 0.645 nan 8.250 nan 0.000 0.442 296 Q N -0.223 119.551 119.800 -0.044 0.000 2.187 296 Q HA -0.019 4.323 4.340 0.003 0.000 0.199 296 Q C 2.110 178.104 176.000 -0.010 0.000 0.957 296 Q CA 0.999 56.789 55.803 -0.022 0.000 0.857 296 Q CB 0.244 28.977 28.738 -0.009 0.000 0.929 296 Q HN 0.162 nan 8.270 nan 0.000 0.453 297 S N 1.018 116.719 115.700 0.001 0.000 2.368 297 S HA -0.136 4.337 4.470 0.003 0.000 0.225 297 S C 1.934 176.558 174.600 0.040 0.000 1.030 297 S CA 1.021 59.262 58.200 0.067 0.000 0.999 297 S CB -0.188 63.128 63.200 0.193 0.000 0.844 297 S HN 0.281 nan 8.310 nan 0.000 0.459 298 I N 1.742 122.212 120.570 -0.167 0.000 2.226 298 I HA -0.219 3.953 4.170 0.003 0.000 0.245 298 I C 2.682 178.753 176.117 -0.076 0.000 1.100 298 I CA 1.042 62.193 61.300 -0.248 0.000 1.374 298 I CB -0.487 37.236 38.000 -0.461 0.000 1.057 298 I HN 0.264 nan 8.210 nan 0.000 0.413 299 A N 0.751 123.540 122.820 -0.052 0.000 1.908 299 A HA -0.236 4.086 4.320 0.003 0.000 0.218 299 A C 2.532 180.138 177.584 0.036 0.000 1.181 299 A CA 2.100 54.132 52.037 -0.010 0.000 0.627 299 A CB -0.890 18.106 19.000 -0.007 0.000 0.818 299 A HN 0.449 nan 8.150 nan 0.000 0.445 300 A N -1.205 121.648 122.820 0.054 0.000 1.877 300 A HA -0.186 4.136 4.320 0.003 0.000 0.216 300 A C 2.035 179.696 177.584 0.128 0.000 1.186 300 A CA 1.851 53.933 52.037 0.075 0.000 0.620 300 A CB -1.078 17.961 19.000 0.064 0.000 0.822 300 A HN 0.820 nan 8.150 nan 0.000 0.443 301 H N -0.731 118.359 119.070 0.034 0.000 2.289 301 H HA -0.143 4.415 4.556 0.003 0.000 0.296 301 H C 1.948 177.297 175.328 0.036 0.000 1.091 301 H CA 1.765 57.843 56.048 0.051 0.000 1.274 301 H CB 0.066 29.884 29.762 0.094 0.000 1.364 301 H HN 0.210 nan 8.280 nan 0.000 0.490 302 V N 0.867 120.865 119.914 0.140 0.000 2.358 302 V HA -0.208 3.914 4.120 0.003 0.000 0.246 302 V C 2.520 178.684 176.094 0.116 0.000 1.047 302 V CA 1.918 64.274 62.300 0.094 0.000 1.035 302 V CB -0.489 31.360 31.823 0.043 0.000 0.658 302 V HN 0.409 nan 8.190 nan 0.000 0.452 303 R N 0.244 120.799 120.500 0.091 0.000 2.105 303 R HA -0.060 4.282 4.340 0.003 0.000 0.239 303 R C 1.396 177.737 176.300 0.069 0.000 1.135 303 R CA 1.114 57.260 56.100 0.076 0.000 0.967 303 R CB -0.453 29.881 30.300 0.058 0.000 0.861 303 R HN 0.552 nan 8.270 nan 0.000 0.442 310 K N 0.610 121.018 120.400 0.013 0.000 2.074 310 K HA -0.142 4.181 4.320 0.003 0.000 0.209 310 K C 1.189 177.791 176.600 0.005 0.000 1.048 310 K CA 1.607 57.904 56.287 0.017 0.000 0.926 310 K CB 0.192 32.705 32.500 0.022 0.000 0.713 310 K HN 0.252 nan 8.250 nan 0.000 0.444 311 Q N -1.124 118.671 119.800 -0.008 0.000 2.365 311 Q HA 0.069 4.411 4.340 0.003 0.000 0.203 311 Q C 0.961 176.946 176.000 -0.026 0.000 0.929 311 Q CA 0.781 56.573 55.803 -0.018 0.000 0.948 311 Q CB 0.955 29.676 28.738 -0.028 0.000 1.043 311 Q HN 0.616 nan 8.270 nan 0.000 0.505 312 G N -0.218 108.571 108.800 -0.019 0.000 2.229 312 G HA2 -0.186 3.776 3.960 0.003 0.000 0.189 312 G HA3 -0.186 3.776 3.960 0.003 0.000 0.189 312 G C 0.319 175.212 174.900 -0.012 0.000 1.000 312 G CA -0.210 44.882 45.100 -0.012 0.000 0.663 312 G HN 0.516 nan 8.290 nan 0.000 0.493 313 A N 0.578 123.381 122.820 -0.030 0.000 2.546 313 A HA 0.540 4.863 4.320 0.003 0.000 0.243 313 A C 0.868 178.447 177.584 -0.008 0.000 1.063 313 A CA 0.539 52.563 52.037 -0.022 0.000 0.757 313 A CB 0.574 19.540 19.000 -0.058 0.000 0.991 313 A HN 1.153 nan 8.150 nan 0.000 0.503 314 V N 3.952 123.883 119.914 0.028 0.000 2.421 314 V HA 0.324 4.446 4.120 0.003 0.000 0.271 314 V C 1.015 177.159 176.094 0.084 0.000 1.031 314 V CA 0.949 63.245 62.300 -0.008 0.000 1.032 314 V CB 0.261 32.016 31.823 -0.114 0.000 1.009 314 V HN 1.051 nan 8.190 nan 0.000 0.477 315 T N 5.340 119.944 114.554 0.082 0.000 2.887 315 T HA 0.852 5.204 4.350 0.003 0.000 0.288 315 T C -0.930 173.896 174.700 0.209 0.000 1.021 315 T CA -0.595 61.478 62.100 -0.045 0.000 1.000 315 T CB 1.552 70.213 68.868 -0.345 0.000 1.034 315 T HN 0.553 nan 8.240 nan 0.000 0.467 316 F N 0.441 120.448 119.950 0.096 0.000 2.693 316 F HA 0.675 5.204 4.527 0.004 0.000 0.309 316 F C -1.211 174.825 175.800 0.393 0.000 1.129 316 F CA -1.292 56.921 58.000 0.355 0.000 0.948 316 F CB 0.836 40.038 39.000 0.337 0.000 1.315 316 F HN 0.502 nan 8.300 nan 0.000 0.447 317 D N 0.742 121.525 120.400 0.637 0.000 2.210 317 D HA 0.143 4.785 4.640 0.003 0.000 0.249 317 D C -1.224 175.358 176.300 0.471 0.000 1.078 317 D CA -0.029 54.244 54.000 0.454 0.000 0.875 317 D CB 1.087 42.056 40.800 0.281 0.000 1.175 317 D HN 0.668 nan 8.370 nan 0.000 0.440 318 Y N 2.105 122.545 120.300 0.233 0.000 2.833 318 Y HA 0.334 4.886 4.550 0.003 0.000 0.339 318 Y C 1.275 177.234 175.900 0.099 0.000 1.032 318 Y CA -0.003 58.127 58.100 0.050 0.000 1.450 318 Y CB 0.130 38.515 38.460 -0.124 0.000 1.296 318 Y HN 0.697 nan 8.280 nan 0.000 0.535 319 G N 1.397 110.453 108.800 0.427 0.000 2.143 319 G HA2 -0.381 3.581 3.960 0.003 0.000 0.248 319 G HA3 -0.381 3.581 3.960 0.003 0.000 0.248 319 G C 0.818 175.849 174.900 0.219 0.000 0.991 319 G CA 0.598 45.915 45.100 0.362 0.000 0.689 319 G HN 0.574 nan 8.290 nan 0.000 0.522 320 N N 0.600 119.417 118.700 0.195 0.000 2.235 320 N HA 0.058 4.800 4.740 0.003 0.000 0.209 320 N C 0.715 176.328 175.510 0.171 0.000 1.122 320 N CA 0.338 53.491 53.050 0.172 0.000 0.845 320 N CB -0.471 38.130 38.487 0.191 0.000 1.004 320 N HN 0.649 nan 8.380 nan 0.000 0.499 321 N N -0.318 118.462 118.700 0.133 0.000 2.800 321 N HA -0.198 4.544 4.740 0.003 0.000 0.250 321 N C 0.330 175.853 175.510 0.022 0.000 1.078 321 N CA 0.551 53.658 53.050 0.095 0.000 0.804 321 N CB -1.100 37.464 38.487 0.127 0.000 1.135 321 N HN 0.416 nan 8.380 nan 0.000 0.565 322 I N 0.532 121.096 120.570 -0.009 0.000 2.315 322 I HA -0.184 3.988 4.170 0.003 0.000 0.248 322 I C 2.342 178.363 176.117 -0.161 0.000 1.117 322 I CA 1.256 62.503 61.300 -0.087 0.000 1.404 322 I CB 0.012 37.953 38.000 -0.099 0.000 1.071 322 I HN 0.191 nan 8.210 nan 0.000 0.419 323 R N -0.020 120.314 120.500 -0.277 0.000 2.081 323 R HA -0.232 4.110 4.340 0.003 0.000 0.235 323 R C 2.253 178.276 176.300 -0.461 0.000 1.131 323 R CA 1.616 57.363 56.100 -0.589 0.000 0.960 323 R CB -0.358 29.202 30.300 -1.234 0.000 0.856 323 R HN 0.320 nan 8.270 nan 0.000 0.436 324 Q N 0.368 120.051 119.800 -0.194 0.000 2.083 324 Q HA -0.069 4.273 4.340 0.003 0.000 0.198 324 Q C 1.895 177.916 176.000 0.036 0.000 0.969 324 Q CA 1.510 57.371 55.803 0.097 0.000 0.838 324 Q CB -0.058 28.800 28.738 0.200 0.000 0.900 324 Q HN 0.134 nan 8.270 nan 0.000 0.436 325 V N 0.957 120.860 119.914 -0.018 0.000 2.255 325 V HA -0.305 3.817 4.120 0.003 0.000 0.247 325 V C 2.333 178.400 176.094 -0.044 0.000 1.051 325 V CA 1.969 64.249 62.300 -0.033 0.000 1.018 325 V CB -1.429 30.349 31.823 -0.074 0.000 0.641 325 V HN 0.530 nan 8.190 nan 0.000 0.445 326 A N -0.627 122.148 122.820 -0.076 0.000 1.940 326 A HA -0.263 4.059 4.320 0.003 0.000 0.219 326 A C 2.368 179.942 177.584 -0.018 0.000 1.176 326 A CA 2.087 54.090 52.037 -0.057 0.000 0.631 326 A CB -0.519 18.436 19.000 -0.074 0.000 0.814 326 A HN 0.421 nan 8.150 nan 0.000 0.446 327 K N -0.147 120.255 120.400 0.003 0.000 2.026 327 K HA -0.181 4.141 4.320 0.003 0.000 0.208 327 K C 1.052 177.690 176.600 0.063 0.000 1.048 327 K CA 1.776 58.109 56.287 0.078 0.000 0.929 327 K CB -0.415 32.223 32.500 0.231 0.000 0.713 327 K HN 0.394 nan 8.250 nan 0.000 0.439 328 D N 0.521 120.953 120.400 0.053 0.000 2.351 328 D HA -0.123 4.519 4.640 0.003 0.000 0.216 328 D C 1.342 177.656 176.300 0.022 0.000 0.968 328 D CA 0.829 54.852 54.000 0.038 0.000 0.899 328 D CB 0.101 40.923 40.800 0.036 0.000 0.907 328 D HN 0.255 nan 8.370 nan 0.000 0.514 329 E N -0.713 119.495 120.200 0.013 0.000 2.474 329 E HA 0.214 4.566 4.350 0.003 0.000 0.195 329 E C 1.132 177.740 176.600 0.013 0.000 1.039 329 E CA 0.410 56.815 56.400 0.007 0.000 0.881 329 E CB 0.198 29.893 29.700 -0.008 0.000 0.970 329 E HN 0.165 nan 8.360 nan 0.000 0.486 330 G N -0.250 108.563 108.800 0.021 0.000 2.144 330 G HA2 -0.228 3.734 3.960 0.003 0.000 0.218 330 G HA3 -0.228 3.734 3.960 0.003 0.000 0.218 330 G C 0.019 174.936 174.900 0.027 0.000 0.988 330 G CA 0.154 45.269 45.100 0.024 0.000 0.659 330 G HN 0.142 nan 8.290 nan 0.000 0.522 331 V N 2.796 122.725 119.914 0.026 0.000 2.341 331 V HA 0.247 4.369 4.120 0.003 0.000 0.248 331 V C 1.623 177.742 176.094 0.041 0.000 1.107 331 V CA 0.585 62.903 62.300 0.029 0.000 1.069 331 V CB 0.541 32.375 31.823 0.020 0.000 1.177 331 V HN 0.533 nan 8.190 nan 0.000 0.492 332 D N 1.936 122.364 120.400 0.045 0.000 2.264 332 D HA -0.147 4.495 4.640 0.003 0.000 0.208 332 D C 0.838 177.180 176.300 0.070 0.000 0.966 332 D CA 0.778 54.811 54.000 0.056 0.000 0.864 332 D CB 0.057 40.882 40.800 0.042 0.000 0.933 332 D HN 0.496 nan 8.370 nan 0.000 0.499 333 D N 0.030 120.467 120.400 0.062 0.000 2.491 333 D HA 0.275 4.917 4.640 0.003 0.000 0.228 333 D C 1.319 177.648 176.300 0.047 0.000 1.183 333 D CA 0.060 54.101 54.000 0.068 0.000 0.827 333 D CB 0.771 41.611 40.800 0.067 0.000 0.989 333 D HN 0.283 nan 8.370 nan 0.000 0.494 334 A N -0.156 122.668 122.820 0.006 0.000 1.969 334 A HA -0.113 4.209 4.320 0.003 0.000 0.218 334 A C 1.359 178.650 177.584 -0.487 0.000 1.169 334 A CA 0.743 52.672 52.037 -0.181 0.000 0.635 334 A CB -0.486 18.377 19.000 -0.228 0.000 0.810 334 A HN 0.163 nan 8.150 nan 0.000 0.445 335 F N 0.540 120.365 119.950 -0.207 0.000 2.664 335 F HA 0.068 4.597 4.527 0.003 0.000 0.301 335 F C 2.126 177.814 175.800 -0.186 0.000 1.126 335 F CA 0.627 58.474 58.000 -0.255 0.000 1.373 335 F CB 0.167 39.078 39.000 -0.148 0.000 1.042 335 F HN 0.282 nan 8.300 nan 0.000 0.535 336 S N 0.064 115.752 115.700 -0.021 0.000 2.603 336 S HA 0.049 4.521 4.470 0.003 0.000 0.220 336 S C 0.202 174.894 174.600 0.154 0.000 0.967 336 S CA -0.357 57.892 58.200 0.081 0.000 0.920 336 S CB -1.091 62.176 63.200 0.111 0.000 0.773 336 S HN 0.239 nan 8.310 nan 0.000 0.529 337 F N 0.311 120.294 119.950 0.054 0.000 2.546 337 F HA 0.900 5.429 4.527 0.003 0.000 0.320 337 F C -3.009 172.846 175.800 0.093 0.000 1.076 337 F CA -3.168 54.874 58.000 0.070 0.000 0.928 337 F CB 0.746 39.783 39.000 0.062 0.000 1.189 337 F HN -0.217 nan 8.300 nan 0.000 0.465 338 P HA 0.330 nan 4.420 nan 0.000 0.278 338 P C -0.329 177.104 177.300 0.221 0.000 1.258 338 P CA -0.194 62.995 63.100 0.148 0.000 0.811 338 P CB 1.257 33.003 31.700 0.076 0.000 1.063 339 G N -0.019 108.865 108.800 0.141 0.000 2.476 339 G HA2 0.294 4.256 3.960 0.003 0.000 0.269 339 G HA3 0.294 4.256 3.960 0.003 0.000 0.269 339 G C 0.498 175.482 174.900 0.140 0.000 1.195 339 G CA -0.651 44.564 45.100 0.193 0.000 0.843 339 G HN 0.512 nan 8.290 nan 0.000 0.545 340 F N 1.656 121.620 119.950 0.024 0.000 2.234 340 F HA -0.041 4.488 4.527 0.003 0.000 0.299 340 F C 2.143 177.835 175.800 -0.180 0.000 1.087 340 F CA 1.310 59.222 58.000 -0.148 0.000 1.340 340 F CB -0.799 37.933 39.000 -0.447 0.000 1.031 340 F HN 0.296 nan 8.300 nan 0.000 0.500 341 V N 0.517 119.851 119.914 -0.967 0.000 2.283 341 V HA 0.012 4.134 4.120 0.003 0.000 0.243 341 V C -0.343 175.509 176.094 -0.402 0.000 1.039 341 V CA 1.366 63.219 62.300 -0.744 0.000 1.016 341 V CB -2.027 29.411 31.823 -0.640 0.000 0.650 341 V HN 0.178 nan 8.190 nan 0.000 0.449 342 P HA -0.085 nan 4.420 nan 0.000 0.216 342 P C 1.807 178.940 177.300 -0.279 0.000 1.150 342 P CA 2.600 65.588 63.100 -0.186 0.000 0.837 342 P CB -0.325 31.321 31.700 -0.091 0.000 0.786 343 A N -2.226 120.351 122.820 -0.405 0.000 1.898 343 A HA -0.084 4.238 4.320 0.003 0.000 0.214 343 A C 1.653 178.661 177.584 -0.960 0.000 1.183 343 A CA 1.306 52.905 52.037 -0.729 0.000 0.622 343 A CB -1.118 17.305 19.000 -0.961 0.000 0.824 343 A HN 0.201 nan 8.150 nan 0.000 0.444 344 Y N -2.613 117.498 120.300 -0.315 0.000 2.652 344 Y HA 0.262 4.814 4.550 0.003 0.000 0.274 344 Y C 1.941 177.598 175.900 -0.404 0.000 1.148 344 Y CA -0.455 57.434 58.100 -0.351 0.000 1.219 344 Y CB 0.480 38.686 38.460 -0.424 0.000 1.337 344 Y HN 0.071 nan 8.280 nan 0.000 0.490 345 I N 0.404 120.760 120.570 -0.357 0.000 2.494 345 I HA -0.044 4.128 4.170 0.003 0.000 0.250 345 I C 2.304 177.976 176.117 -0.743 0.000 1.112 345 I CA 1.011 61.985 61.300 -0.544 0.000 1.438 345 I CB -0.911 36.758 38.000 -0.551 0.000 1.111 345 I HN 0.110 nan 8.210 nan 0.000 0.431 346 R N 1.761 121.928 120.500 -0.555 0.000 2.103 346 R HA -0.161 4.181 4.340 0.003 0.000 0.242 346 R C -0.682 175.359 176.300 -0.432 0.000 1.142 346 R CA 1.989 57.831 56.100 -0.430 0.000 0.960 346 R CB -1.374 28.752 30.300 -0.290 0.000 0.858 346 R HN 0.200 nan 8.270 nan 0.000 0.439 347 P HA -0.115 nan 4.420 nan 0.000 0.220 347 P C 0.764 177.930 177.300 -0.223 0.000 1.148 347 P CA 1.198 64.144 63.100 -0.256 0.000 0.803 347 P CB -0.004 31.578 31.700 -0.197 0.000 0.782 348 L N -2.662 118.411 121.223 -0.250 0.000 2.072 348 L HA -0.105 4.237 4.340 0.003 0.000 0.205 348 L C 2.245 179.092 176.870 -0.039 0.000 1.079 348 L CA 1.204 55.982 54.840 -0.103 0.000 0.752 348 L CB -1.107 40.946 42.059 -0.011 0.000 0.906 348 L HN -0.100 nan 8.230 nan 0.000 0.436 349 F N -0.095 119.766 119.950 -0.148 0.000 2.161 349 F HA -0.229 4.300 4.527 0.003 0.000 0.300 349 F C 2.685 178.160 175.800 -0.540 0.000 1.089 349 F CA 0.486 58.264 58.000 -0.369 0.000 1.282 349 F CB -1.680 36.967 39.000 -0.589 0.000 1.010 349 F HN 0.151 nan 8.300 nan 0.000 0.485 350 C N 0.008 119.084 119.300 -0.374 0.000 2.425 350 C HA -0.164 4.298 4.460 0.003 0.000 0.277 350 C C 2.234 177.144 174.990 -0.132 0.000 1.280 350 C CA 0.841 59.677 59.018 -0.303 0.000 1.744 350 C CB -1.229 26.373 27.740 -0.229 0.000 1.989 350 C HN 0.444 nan 8.230 nan 0.000 0.491 351 E N -0.084 120.065 120.200 -0.084 0.000 2.463 351 E HA 0.227 4.579 4.350 0.003 0.000 0.191 351 E C 1.596 178.203 176.600 0.011 0.000 1.083 351 E CA 0.525 56.908 56.400 -0.028 0.000 0.872 351 E CB -0.190 29.503 29.700 -0.011 0.000 0.966 351 E HN 0.702 nan 8.360 nan 0.000 0.491 352 G N 1.867 110.669 108.800 0.003 0.000 2.179 352 G HA2 -0.343 3.619 3.960 0.003 0.000 0.260 352 G HA3 -0.343 3.619 3.960 0.003 0.000 0.260 352 G C 0.173 175.113 174.900 0.066 0.000 0.977 352 G CA 0.101 45.231 45.100 0.050 0.000 0.641 352 G HN 0.234 nan 8.290 nan 0.000 0.533 353 K N 0.714 121.166 120.400 0.087 0.000 2.401 353 K HA 0.524 4.846 4.320 0.003 0.000 0.278 353 K C 0.692 177.307 176.600 0.025 0.000 1.018 353 K CA 0.609 56.963 56.287 0.112 0.000 0.981 353 K CB 1.082 33.717 32.500 0.226 0.000 0.933 353 K HN 0.609 nan 8.250 nan 0.000 0.477 354 G N 2.278 110.928 108.800 -0.250 0.000 2.608 354 G HA2 0.326 4.288 3.960 0.003 0.000 0.291 354 G HA3 0.326 4.288 3.960 0.003 0.000 0.291 354 G C -3.099 171.203 174.900 -0.995 0.000 1.425 354 G CA -1.210 43.362 45.100 -0.880 0.000 0.787 354 G HN 0.224 nan 8.290 nan 0.000 0.484 355 P HA 0.223 nan 4.420 nan 0.000 0.261 355 P C -1.115 176.129 177.300 -0.093 0.000 1.183 355 P CA 0.322 63.098 63.100 -0.539 0.000 0.761 355 P CB 0.247 31.795 31.700 -0.254 0.000 0.785 356 F N 5.056 124.983 119.950 -0.038 0.000 2.460 356 F HA 0.453 4.981 4.527 0.002 0.000 0.341 356 F C 0.122 176.087 175.800 0.276 0.000 1.130 356 F CA -1.050 57.011 58.000 0.102 0.000 0.962 356 F CB 1.393 40.462 39.000 0.115 0.000 1.171 356 F HN 0.216 nan 8.300 nan 0.000 0.436 357 R N 4.827 125.291 120.500 -0.060 0.000 2.637 357 R HA 0.740 5.082 4.340 0.003 0.000 0.291 357 R C -2.047 174.322 176.300 0.115 0.000 0.963 357 R CA -0.753 55.382 56.100 0.058 0.000 0.901 357 R CB 1.575 31.863 30.300 -0.020 0.000 1.160 357 R HN 0.765 nan 8.270 nan 0.000 0.457 358 W N 0.711 121.997 121.300 -0.024 0.000 3.032 358 W HA 0.649 5.313 4.660 0.006 0.000 0.335 358 W C -1.981 174.532 176.519 -0.010 0.000 1.154 358 W CA -1.217 56.107 57.345 -0.034 0.000 1.204 358 W CB 1.193 30.690 29.460 0.061 0.000 1.416 358 W HN 0.243 nan 8.180 nan 0.000 0.521 359 V N 3.037 122.998 119.914 0.078 0.000 2.588 359 V HA 0.726 4.848 4.120 0.003 0.000 0.304 359 V C 0.000 176.097 176.094 0.005 0.000 1.042 359 V CA -1.125 61.157 62.300 -0.031 0.000 0.877 359 V CB 1.290 33.111 31.823 -0.003 0.000 0.996 359 V HN 0.877 nan 8.190 nan 0.000 0.425 360 A N 4.690 127.464 122.820 -0.075 0.000 2.343 360 A HA 0.552 4.874 4.320 0.003 0.000 0.305 360 A C 0.884 178.434 177.584 -0.056 0.000 1.308 360 A CA -0.278 51.718 52.037 -0.068 0.000 0.949 360 A CB -0.030 18.888 19.000 -0.137 0.000 1.148 360 A HN 0.929 nan 8.150 nan 0.000 0.545 361 L N 2.558 123.773 121.223 -0.013 0.000 2.275 361 L HA -0.154 4.188 4.340 0.003 0.000 0.215 361 L C 2.731 179.632 176.870 0.051 0.000 1.119 361 L CA 1.482 56.350 54.840 0.047 0.000 0.790 361 L CB -0.283 41.835 42.059 0.099 0.000 0.919 361 L HN 0.893 nan 8.230 nan 0.000 0.443 362 S N -0.347 115.351 115.700 -0.003 0.000 2.419 362 S HA -0.086 4.386 4.470 0.003 0.000 0.233 362 S C 1.768 176.375 174.600 0.011 0.000 1.016 362 S CA 0.903 59.112 58.200 0.016 0.000 0.974 362 S CB -0.224 62.964 63.200 -0.020 0.000 0.786 362 S HN 0.565 nan 8.310 nan 0.000 0.492 363 G N 0.742 109.522 108.800 -0.034 0.000 2.176 363 G HA2 -0.233 3.729 3.960 0.003 0.000 0.253 363 G HA3 -0.233 3.729 3.960 0.003 0.000 0.253 363 G C -0.237 174.609 174.900 -0.089 0.000 0.979 363 G CA 0.197 45.262 45.100 -0.057 0.000 0.641 363 G HN 0.649 nan 8.290 nan 0.000 0.530 364 D N 0.900 121.247 120.400 -0.088 0.000 2.295 364 D HA 0.468 5.110 4.640 0.003 0.000 0.248 364 D C -0.772 175.421 176.300 -0.179 0.000 1.154 364 D CA -2.009 51.943 54.000 -0.080 0.000 0.857 364 D CB 1.536 42.316 40.800 -0.033 0.000 1.117 364 D HN 0.101 nan 8.370 nan 0.000 0.468 365 P HA -0.059 nan 4.420 nan 0.000 0.223 365 P C 0.951 177.995 177.300 -0.425 0.000 1.151 365 P CA 0.629 63.477 63.100 -0.421 0.000 0.787 365 P CB 0.399 32.043 31.700 -0.093 0.000 0.788 366 E N -0.365 119.792 120.200 -0.071 0.000 2.208 366 E HA -0.163 4.189 4.350 0.003 0.000 0.193 366 E C 1.193 177.821 176.600 0.047 0.000 0.988 366 E CA 0.589 57.064 56.400 0.125 0.000 0.828 366 E CB -0.222 29.585 29.700 0.178 0.000 0.763 366 E HN 0.112 nan 8.360 nan 0.000 0.478 367 D N 0.483 120.862 120.400 -0.035 0.000 2.123 367 D HA -0.183 4.459 4.640 0.003 0.000 0.196 367 D C 1.754 178.074 176.300 0.032 0.000 0.992 367 D CA 0.825 54.819 54.000 -0.010 0.000 0.833 367 D CB -0.005 40.767 40.800 -0.046 0.000 0.954 367 D HN 0.223 nan 8.370 nan 0.000 0.455 368 I N 0.127 120.643 120.570 -0.091 0.000 2.202 368 I HA -0.235 3.937 4.170 0.003 0.000 0.242 368 I C 2.101 178.319 176.117 0.168 0.000 1.091 368 I CA 1.022 62.320 61.300 -0.002 0.000 1.368 368 I CB -1.220 36.598 38.000 -0.303 0.000 1.058 368 I HN 0.064 nan 8.210 nan 0.000 0.410 369 Y N 1.613 122.023 120.300 0.183 0.000 2.256 369 Y HA -0.191 4.361 4.550 0.003 0.000 0.288 369 Y C 2.543 178.533 175.900 0.151 0.000 1.155 369 Y CA 0.946 59.143 58.100 0.162 0.000 1.203 369 Y CB -1.002 37.530 38.460 0.120 0.000 0.980 369 Y HN 0.206 nan 8.280 nan 0.000 0.530 370 K N -0.503 120.062 120.400 0.276 0.000 2.057 370 K HA -0.118 4.204 4.320 0.003 0.000 0.206 370 K C 2.166 178.896 176.600 0.216 0.000 1.050 370 K CA 1.859 58.262 56.287 0.195 0.000 0.935 370 K CB -0.443 32.132 32.500 0.127 0.000 0.715 370 K HN 0.448 nan 8.250 nan 0.000 0.439 371 T N -0.249 114.472 114.554 0.278 0.000 2.867 371 T HA -0.130 4.222 4.350 0.003 0.000 0.268 371 T C 1.412 176.413 174.700 0.501 0.000 1.057 371 T CA 1.244 63.562 62.100 0.363 0.000 1.136 371 T CB -0.259 68.884 68.868 0.457 0.000 0.874 371 T HN -0.001 nan 8.240 nan 0.000 0.466 372 D N 1.564 122.256 120.400 0.487 0.000 2.106 372 D HA -0.112 4.530 4.640 0.003 0.000 0.191 372 D C 2.350 178.817 176.300 0.278 0.000 0.997 372 D CA 1.228 55.470 54.000 0.403 0.000 0.834 372 D CB -0.294 40.706 40.800 0.334 0.000 0.956 372 D HN 0.425 nan 8.370 nan 0.000 0.448 373 E N 0.447 120.781 120.200 0.223 0.000 2.097 373 E HA -0.157 4.195 4.350 0.003 0.000 0.196 373 E C 2.378 179.065 176.600 0.144 0.000 1.000 373 E CA 0.808 57.298 56.400 0.150 0.000 0.804 373 E CB -0.555 29.215 29.700 0.115 0.000 0.740 373 E HN 0.345 nan 8.360 nan 0.000 0.454 374 V N 0.304 120.329 119.914 0.184 0.000 2.515 374 V HA -0.181 3.941 4.120 0.003 0.000 0.250 374 V C 2.130 178.321 176.094 0.162 0.000 1.058 374 V CA 1.088 63.483 62.300 0.159 0.000 1.064 374 V CB -0.382 31.544 31.823 0.172 0.000 0.675 374 V HN 0.080 nan 8.190 nan 0.000 0.461 375 I N -0.032 120.681 120.570 0.237 0.000 2.208 375 I HA -0.176 3.996 4.170 0.003 0.000 0.245 375 I C 2.514 178.746 176.117 0.190 0.000 1.097 375 I CA 1.642 63.076 61.300 0.224 0.000 1.363 375 I CB -1.125 36.982 38.000 0.177 0.000 1.051 375 I HN 0.361 nan 8.210 nan 0.000 0.413 376 L N 0.435 121.745 121.223 0.144 0.000 2.093 376 L HA -0.113 4.229 4.340 0.003 0.000 0.208 376 L C 2.682 179.586 176.870 0.058 0.000 1.085 376 L CA 1.598 56.502 54.840 0.107 0.000 0.755 376 L CB -0.990 41.124 42.059 0.093 0.000 0.904 376 L HN 0.220 nan 8.230 nan 0.000 0.435 377 R N -0.934 119.580 120.500 0.023 0.000 2.062 377 R HA -0.109 4.233 4.340 0.003 0.000 0.226 377 R C 2.052 178.291 176.300 -0.102 0.000 1.125 377 R CA 0.962 57.048 56.100 -0.024 0.000 0.966 377 R CB -0.151 30.134 30.300 -0.026 0.000 0.861 377 R HN 0.142 nan 8.270 nan 0.000 0.433 378 E N -0.196 119.872 120.200 -0.220 0.000 2.230 378 E HA 0.012 4.364 4.350 0.003 0.000 0.192 378 E C 0.174 176.332 176.600 -0.737 0.000 0.987 378 E CA 0.801 56.889 56.400 -0.520 0.000 0.841 378 E CB 0.345 29.619 29.700 -0.709 0.000 0.783 378 E HN 0.214 nan 8.360 nan 0.000 0.481 379 F N -0.324 119.618 119.950 -0.014 0.000 2.850 379 F HA 0.192 4.721 4.527 0.003 0.000 0.329 379 F C 1.591 177.398 175.800 0.013 0.000 1.182 379 F CA -0.104 57.887 58.000 -0.015 0.000 1.270 379 F CB 0.294 39.265 39.000 -0.049 0.000 0.979 379 F HN -0.073 nan 8.300 nan 0.000 0.506 380 S N -1.176 114.586 115.700 0.103 0.000 2.440 380 S HA -0.242 4.230 4.470 0.003 0.000 0.240 380 S C 1.561 176.215 174.600 0.090 0.000 1.014 380 S CA 1.613 59.867 58.200 0.089 0.000 0.980 380 S CB -0.259 62.968 63.200 0.045 0.000 0.775 380 S HN 0.292 nan 8.310 nan 0.000 0.499 381 D N 2.206 122.660 120.400 0.091 0.000 2.149 381 D HA -0.042 4.600 4.640 0.003 0.000 0.198 381 D C 0.735 177.090 176.300 0.092 0.000 0.990 381 D CA 0.975 55.024 54.000 0.081 0.000 0.839 381 D CB -0.544 40.305 40.800 0.081 0.000 0.948 381 D HN 0.471 nan 8.370 nan 0.000 0.460 382 N N 1.297 120.070 118.700 0.122 0.000 2.521 382 N HA -0.067 4.675 4.740 0.003 0.000 0.236 382 N C 0.817 176.402 175.510 0.125 0.000 1.067 382 N CA 0.057 53.172 53.050 0.109 0.000 0.939 382 N CB 0.734 39.284 38.487 0.106 0.000 1.201 382 N HN -0.023 nan 8.380 nan 0.000 0.511 383 E N 3.542 123.806 120.200 0.107 0.000 2.077 383 E HA -0.126 4.226 4.350 0.003 0.000 0.193 383 E C 0.806 177.518 176.600 0.185 0.000 0.989 383 E CA 0.929 57.403 56.400 0.122 0.000 0.800 383 E CB 0.322 30.068 29.700 0.077 0.000 0.746 383 E HN 0.494 nan 8.360 nan 0.000 0.452 384 R N 0.420 121.029 120.500 0.181 0.000 2.115 384 R HA -0.102 4.240 4.340 0.003 0.000 0.230 384 R C 2.430 178.977 176.300 0.412 0.000 1.111 384 R CA 0.398 56.674 56.100 0.293 0.000 0.976 384 R CB -0.875 29.524 30.300 0.165 0.000 0.870 384 R HN 0.225 nan 8.270 nan 0.000 0.445 385 L N 0.669 122.062 121.223 0.285 0.000 1.994 385 L HA -0.164 4.178 4.340 0.003 0.000 0.208 385 L C 2.182 179.242 176.870 0.317 0.000 1.071 385 L CA 1.728 56.743 54.840 0.292 0.000 0.745 385 L CB -0.901 41.259 42.059 0.169 0.000 0.892 385 L HN 0.087 nan 8.230 nan 0.000 0.431 386 C N -0.858 118.590 119.300 0.248 0.000 2.425 386 C HA -0.161 4.301 4.460 0.003 0.000 0.277 386 C C 2.705 177.812 174.990 0.195 0.000 1.280 386 C CA 0.969 60.108 59.018 0.201 0.000 1.744 386 C CB -1.442 26.399 27.740 0.169 0.000 1.989 386 C HN 0.769 nan 8.230 nan 0.000 0.491 387 H N -0.548 118.619 119.070 0.161 0.000 2.357 387 H HA -0.168 4.390 4.556 0.003 0.000 0.301 387 H C 2.147 177.534 175.328 0.098 0.000 1.082 387 H CA 2.098 58.230 56.048 0.140 0.000 1.342 387 H CB -0.451 29.433 29.762 0.203 0.000 1.389 387 H HN 0.701 nan 8.280 nan 0.000 0.511 388 W N 0.992 122.271 121.300 -0.036 0.000 2.333 388 W HA -0.225 4.437 4.660 0.003 0.000 0.316 388 W C 1.490 177.867 176.519 -0.236 0.000 1.215 388 W CA 1.444 58.562 57.345 -0.378 0.000 1.278 388 W CB -0.468 28.721 29.460 -0.452 0.000 1.154 388 W HN 0.213 nan 8.180 nan 0.000 0.486 389 I N 1.416 121.808 120.570 -0.297 0.000 2.151 389 I HA -0.243 3.929 4.170 0.003 0.000 0.243 389 I C 1.772 177.699 176.117 -0.318 0.000 1.080 389 I CA 1.544 62.666 61.300 -0.297 0.000 1.339 389 I CB -1.554 36.467 38.000 0.035 0.000 1.039 389 I HN -0.053 nan 8.210 nan 0.000 0.409 393 Q N 0.222 119.815 119.800 -0.345 0.000 2.167 393 Q HA -0.107 4.235 4.340 0.003 0.000 0.202 393 Q C 1.937 177.804 176.000 -0.223 0.000 0.970 393 Q CA 1.718 57.404 55.803 -0.195 0.000 0.855 393 Q CB -0.075 28.580 28.738 -0.138 0.000 0.911 393 Q HN 0.674 nan 8.270 nan 0.000 0.438 394 K N 0.019 120.274 120.400 -0.241 0.000 2.098 394 K HA -0.034 4.288 4.320 0.003 0.000 0.203 394 K C 1.898 178.366 176.600 -0.219 0.000 1.051 394 K CA 0.704 56.868 56.287 -0.206 0.000 0.957 394 K CB 0.384 32.776 32.500 -0.178 0.000 0.738 394 K HN -0.077 nan 8.250 nan 0.000 0.447 395 R N 0.095 120.438 120.500 -0.261 0.000 2.195 395 R HA 0.198 4.541 4.340 0.003 0.000 0.197 395 R C 0.231 176.368 176.300 -0.272 0.000 0.990 395 R CA 0.129 56.082 56.100 -0.245 0.000 1.048 395 R CB 0.202 30.366 30.300 -0.226 0.000 0.997 395 R HN 0.146 nan 8.270 nan 0.000 0.502 396 I N 2.933 123.311 120.570 -0.319 0.000 2.352 396 I HA 0.113 4.285 4.170 0.003 0.000 0.290 396 I C 0.210 176.103 176.117 -0.372 0.000 1.036 396 I CA -0.722 60.395 61.300 -0.304 0.000 1.336 396 I CB 0.760 38.576 38.000 -0.306 0.000 1.407 396 I HN -0.327 nan 8.210 nan 0.000 0.497 397 K N 6.543 126.770 120.400 -0.289 0.000 2.172 397 K HA 0.414 4.737 4.320 0.003 0.000 0.276 397 K C -0.381 176.080 176.600 -0.233 0.000 1.013 397 K CA -0.550 55.565 56.287 -0.286 0.000 0.913 397 K CB 0.674 33.089 32.500 -0.142 0.000 1.055 397 K HN 0.222 nan 8.250 nan 0.000 0.461 398 F N 1.588 121.503 119.950 -0.058 0.000 2.518 398 F HA 0.017 4.546 4.527 0.004 0.000 0.359 398 F C 1.078 176.842 175.800 -0.059 0.000 1.118 398 F CA 0.142 58.094 58.000 -0.079 0.000 1.287 398 F CB 0.581 39.518 39.000 -0.105 0.000 1.132 398 F HN 0.181 nan 8.300 nan 0.000 0.587 399 Q N 2.170 122.052 119.800 0.136 0.000 2.309 399 Q HA 0.492 4.834 4.340 0.003 0.000 0.270 399 Q C 0.363 176.321 176.000 -0.070 0.000 1.023 399 Q CA -0.317 55.518 55.803 0.054 0.000 0.758 399 Q CB 2.061 30.841 28.738 0.071 0.000 1.247 399 Q HN 0.949 nan 8.270 nan 0.000 0.455 400 G N 1.741 110.365 108.800 -0.295 0.000 2.528 400 G HA2 -0.299 3.663 3.960 0.003 0.000 0.262 400 G HA3 -0.299 3.663 3.960 0.003 0.000 0.262 400 G C -0.391 174.334 174.900 -0.291 0.000 1.200 400 G CA -0.771 43.967 45.100 -0.604 0.000 0.951 400 G HN 0.525 nan 8.290 nan 0.000 0.566 401 L N 2.348 123.447 121.223 -0.207 0.000 2.490 401 L HA 0.284 4.626 4.340 0.003 0.000 0.274 401 L C -1.667 175.049 176.870 -0.256 0.000 1.201 401 L CA -1.245 53.490 54.840 -0.174 0.000 0.869 401 L CB 0.415 42.415 42.059 -0.098 0.000 1.123 401 L HN 0.308 nan 8.230 nan 0.000 0.484 402 P HA 0.172 nan 4.420 nan 0.000 0.268 402 P C -0.985 175.939 177.300 -0.628 0.000 1.204 402 P CA 0.067 62.602 63.100 -0.942 0.000 0.768 402 P CB 0.934 31.834 31.700 -1.333 0.000 0.842 403 A N 2.908 125.441 122.820 -0.477 0.000 2.594 403 A HA 0.804 5.126 4.320 0.003 0.000 0.295 403 A C -1.056 176.358 177.584 -0.283 0.000 1.071 403 A CA -0.659 51.184 52.037 -0.324 0.000 0.685 403 A CB 1.658 20.545 19.000 -0.187 0.000 1.285 403 A HN 0.466 nan 8.150 nan 0.000 0.405 404 R N 0.283 120.404 120.500 -0.631 0.000 2.686 404 R HA 0.757 5.099 4.340 0.003 0.000 0.283 404 R C -1.689 174.255 176.300 -0.595 0.000 0.978 404 R CA -0.441 55.272 56.100 -0.645 0.000 0.897 404 R CB 1.581 31.305 30.300 -0.961 0.000 1.192 404 R HN 1.013 nan 8.270 nan 0.000 0.457 405 I N 4.458 124.960 120.570 -0.113 0.000 2.509 405 I HA 0.663 4.835 4.170 0.003 0.000 0.293 405 I C -1.223 175.060 176.117 0.276 0.000 1.020 405 I CA -0.509 60.843 61.300 0.088 0.000 1.088 405 I CB 1.339 39.401 38.000 0.104 0.000 1.267 405 I HN 0.912 nan 8.210 nan 0.000 0.430 406 C N 3.135 122.664 119.300 0.382 0.000 3.320 406 C HA 0.665 5.127 4.460 0.003 0.000 0.335 406 C C -1.885 173.343 174.990 0.397 0.000 1.430 406 C CA -0.961 58.239 59.018 0.304 0.000 1.271 406 C CB 0.612 28.568 27.740 0.359 0.000 1.609 406 C HN 0.807 nan 8.230 nan 0.000 0.457 407 W N 1.771 123.059 121.300 -0.021 0.000 2.335 407 W HA 0.765 5.428 4.660 0.004 0.000 0.307 407 W C -0.369 176.090 176.519 -0.101 0.000 1.117 407 W CA -0.637 56.701 57.345 -0.012 0.000 1.228 407 W CB 0.930 30.369 29.460 -0.035 0.000 1.240 407 W HN 0.620 nan 8.180 nan 0.000 0.468 408 L N 3.239 124.459 121.223 -0.005 0.000 2.370 408 L HA 0.822 5.164 4.340 0.003 0.000 0.266 408 L C 0.772 177.571 176.870 -0.118 0.000 1.002 408 L CA -0.842 53.859 54.840 -0.232 0.000 0.818 408 L CB 1.765 43.485 42.059 -0.566 0.000 1.325 408 L HN 0.520 nan 8.230 nan 0.000 0.418 409 G N -0.316 108.425 108.800 -0.099 0.000 2.736 409 G HA2 0.213 4.175 3.960 0.003 0.000 0.229 409 G HA3 0.213 4.175 3.960 0.003 0.000 0.229 409 G C -1.356 173.558 174.900 0.024 0.000 1.380 409 G CA -0.401 44.700 45.100 0.001 0.000 1.040 409 G HN 0.457 nan 8.290 nan 0.000 0.568 410 Y N 0.596 120.881 120.300 -0.025 0.000 2.632 410 Y HA 0.320 4.873 4.550 0.004 0.000 0.329 410 Y C 1.484 177.385 175.900 0.001 0.000 1.174 410 Y CA 1.769 59.865 58.100 -0.007 0.000 1.469 410 Y CB 0.609 39.069 38.460 0.001 0.000 1.242 410 Y HN 1.062 nan 8.280 nan 0.000 0.540 411 G N 3.848 112.377 108.800 -0.451 0.000 2.579 411 G HA2 -0.357 3.605 3.960 0.003 0.000 0.222 411 G HA3 -0.357 3.605 3.960 0.003 0.000 0.222 411 G C 1.197 176.043 174.900 -0.090 0.000 1.201 411 G CA 0.549 45.500 45.100 -0.248 0.000 0.710 411 G HN 0.612 nan 8.290 nan 0.000 0.516 412 E N 0.612 120.782 120.200 -0.050 0.000 2.072 412 E HA -0.030 4.322 4.350 0.003 0.000 0.191 412 E C 2.688 179.230 176.600 -0.096 0.000 0.985 412 E CA 1.022 57.416 56.400 -0.010 0.000 0.801 412 E CB -0.128 29.415 29.700 -0.262 0.000 0.750 412 E HN 0.574 nan 8.360 nan 0.000 0.452 413 R N 0.536 120.921 120.500 -0.193 0.000 2.073 413 R HA -0.118 4.225 4.340 0.003 0.000 0.234 413 R C 2.416 178.705 176.300 -0.019 0.000 1.134 413 R CA 1.273 57.251 56.100 -0.204 0.000 0.952 413 R CB -0.361 29.920 30.300 -0.031 0.000 0.850 413 R HN 0.110 nan 8.270 nan 0.000 0.433 414 A N 1.607 124.409 122.820 -0.029 0.000 1.930 414 A HA -0.217 4.105 4.320 0.003 0.000 0.217 414 A C 2.096 179.684 177.584 0.007 0.000 1.175 414 A CA 1.639 53.666 52.037 -0.017 0.000 0.627 414 A CB -0.357 18.599 19.000 -0.074 0.000 0.815 414 A HN 0.284 nan 8.150 nan 0.000 0.443 415 K N -1.471 118.949 120.400 0.033 0.000 2.002 415 K HA -0.181 4.141 4.320 0.003 0.000 0.209 415 K C 1.794 178.460 176.600 0.109 0.000 1.048 415 K CA 1.836 58.159 56.287 0.059 0.000 0.930 415 K CB -0.448 32.105 32.500 0.087 0.000 0.714 415 K HN 0.274 nan 8.250 nan 0.000 0.438 416 F N 1.484 121.435 119.950 0.002 0.000 2.095 416 F HA -0.034 4.496 4.527 0.005 0.000 0.298 416 F C 2.100 177.846 175.800 -0.091 0.000 1.104 416 F CA 1.957 59.919 58.000 -0.063 0.000 1.232 416 F CB -1.022 37.864 39.000 -0.191 0.000 0.987 416 F HN 0.198 nan 8.300 nan 0.000 0.475 417 G N -0.294 108.488 108.800 -0.030 0.000 2.469 417 G HA2 -0.408 3.554 3.960 0.003 0.000 0.219 417 G HA3 -0.408 3.554 3.960 0.003 0.000 0.219 417 G C 1.682 176.500 174.900 -0.138 0.000 1.150 417 G CA 1.284 46.333 45.100 -0.084 0.000 0.763 417 G HN 0.421 nan 8.290 nan 0.000 0.561 418 K N 0.363 120.707 120.400 -0.094 0.000 2.062 418 K HA 0.115 4.437 4.320 0.003 0.000 0.205 418 K C 2.381 178.908 176.600 -0.123 0.000 1.051 418 K CA 0.876 57.109 56.287 -0.090 0.000 0.941 418 K CB -0.397 32.069 32.500 -0.056 0.000 0.719 418 K HN 0.353 nan 8.250 nan 0.000 0.440 419 I N 0.700 121.183 120.570 -0.144 0.000 2.179 419 I HA -0.265 3.907 4.170 0.003 0.000 0.242 419 I C 2.210 178.197 176.117 -0.216 0.000 1.088 419 I CA 1.279 62.486 61.300 -0.154 0.000 1.357 419 I CB -0.237 37.687 38.000 -0.127 0.000 1.051 419 I HN 0.170 nan 8.210 nan 0.000 0.409 420 I N 0.727 121.081 120.570 -0.359 0.000 2.208 420 I HA -0.346 3.826 4.170 0.003 0.000 0.245 420 I C 2.300 178.284 176.117 -0.222 0.000 1.097 420 I CA 1.742 62.827 61.300 -0.359 0.000 1.363 420 I CB -0.491 37.181 38.000 -0.548 0.000 1.051 420 I HN 0.317 nan 8.210 nan 0.000 0.413 421 N N 0.537 119.126 118.700 -0.184 0.000 2.120 421 N HA -0.125 4.618 4.740 0.003 0.000 0.188 421 N C 0.475 175.920 175.510 -0.109 0.000 1.024 421 N CA 0.919 53.890 53.050 -0.132 0.000 0.852 421 N CB -0.040 38.386 38.487 -0.102 0.000 1.003 421 N HN 0.188 nan 8.380 nan 0.000 0.424 425 A N 0.179 122.949 122.820 -0.083 0.000 1.940 425 A HA -0.215 4.107 4.320 0.003 0.000 0.219 425 A C 1.853 179.411 177.584 -0.043 0.000 1.176 425 A CA 2.562 54.564 52.037 -0.058 0.000 0.631 425 A CB -0.356 18.615 19.000 -0.048 0.000 0.814 425 A HN 0.441 nan 8.150 nan 0.000 0.446 426 K N -1.588 118.786 120.400 -0.044 0.000 2.432 426 K HA 0.197 4.520 4.320 0.003 0.000 0.196 426 K C 1.145 177.729 176.600 -0.028 0.000 1.038 426 K CA 0.825 57.093 56.287 -0.031 0.000 0.986 426 K CB -0.140 32.342 32.500 -0.030 0.000 0.782 426 K HN 0.736 nan 8.250 nan 0.000 0.485 427 G N 0.489 109.267 108.800 -0.038 0.000 2.162 427 G HA2 -0.350 3.612 3.960 0.003 0.000 0.260 427 G HA3 -0.350 3.612 3.960 0.003 0.000 0.260 427 G C 0.671 175.555 174.900 -0.026 0.000 0.976 427 G CA 0.701 45.782 45.100 -0.031 0.000 0.655 427 G HN 0.460 nan 8.290 nan 0.000 0.533 428 E N -0.608 119.575 120.200 -0.028 0.000 2.204 428 E HA 0.144 4.496 4.350 0.003 0.000 0.194 428 E C 1.193 177.782 176.600 -0.018 0.000 0.989 428 E CA 0.483 56.873 56.400 -0.017 0.000 0.824 428 E CB 0.079 29.769 29.700 -0.016 0.000 0.756 428 E HN 0.622 nan 8.360 nan 0.000 0.477 429 L N 0.547 121.745 121.223 -0.041 0.000 2.325 429 L HA 0.264 4.607 4.340 0.003 0.000 0.278 429 L C 0.925 177.757 176.870 -0.064 0.000 1.023 429 L CA -0.474 54.337 54.840 -0.048 0.000 0.811 429 L CB 1.531 43.549 42.059 -0.069 0.000 1.249 429 L HN -0.202 nan 8.230 nan 0.000 0.431 430 K N 1.543 121.910 120.400 -0.055 0.000 2.366 430 K HA 0.245 4.567 4.320 0.003 0.000 0.198 430 K C 0.256 176.797 176.600 -0.097 0.000 1.044 430 K CA 0.451 56.709 56.287 -0.049 0.000 0.973 430 K CB 0.336 32.826 32.500 -0.018 0.000 0.767 430 K HN 0.701 nan 8.250 nan 0.000 0.475 431 A N 0.759 123.475 122.820 -0.172 0.000 2.581 431 A HA 0.484 4.806 4.320 0.003 0.000 0.290 431 A C -2.900 174.442 177.584 -0.403 0.000 1.119 431 A CA -1.462 50.357 52.037 -0.364 0.000 0.670 431 A CB 0.790 19.611 19.000 -0.299 0.000 1.280 431 A HN -0.213 nan 8.150 nan 0.000 0.425 432 P HA 0.290 nan 4.420 nan 0.000 0.269 432 P C -0.763 176.414 177.300 -0.205 0.000 1.217 432 P CA 0.129 62.978 63.100 -0.418 0.000 0.783 432 P CB 0.268 31.661 31.700 -0.513 0.000 0.898 433 I N 1.621 122.116 120.570 -0.125 0.000 2.378 433 I HA 0.186 4.358 4.170 0.003 0.000 0.291 433 I C -0.075 176.029 176.117 -0.022 0.000 0.992 433 I CA -0.768 60.510 61.300 -0.037 0.000 1.154 433 I CB 1.458 39.446 38.000 -0.019 0.000 1.315 433 I HN 0.006 nan 8.210 nan 0.000 0.448 434 V N 7.598 127.521 119.914 0.016 0.000 2.488 434 V HA 0.286 4.408 4.120 0.003 0.000 0.277 434 V C 0.381 176.458 176.094 -0.028 0.000 1.046 434 V CA -0.152 62.135 62.300 -0.022 0.000 0.986 434 V CB 1.177 33.018 31.823 0.030 0.000 0.989 434 V HN 0.422 nan 8.190 nan 0.000 0.475 435 I N 4.411 124.905 120.570 -0.126 0.000 2.378 435 I HA 0.748 4.921 4.170 0.003 0.000 0.291 435 I C 0.572 176.518 176.117 -0.284 0.000 0.992 435 I CA -0.070 61.111 61.300 -0.199 0.000 1.154 435 I CB 1.876 39.744 38.000 -0.220 0.000 1.315 435 I HN 0.726 nan 8.210 nan 0.000 0.448 436 G N 4.880 113.499 108.800 -0.302 0.000 2.660 436 G HA2 0.605 4.567 3.960 0.003 0.000 0.294 436 G HA3 0.605 4.567 3.960 0.003 0.000 0.294 436 G C -1.697 173.067 174.900 -0.226 0.000 1.369 436 G CA -0.709 44.239 45.100 -0.252 0.000 0.912 436 G HN 0.528 nan 8.290 nan 0.000 0.479 437 R N 1.331 121.724 120.500 -0.179 0.000 2.388 437 R HA 0.295 4.637 4.340 0.003 0.000 0.314 437 R C -1.256 174.971 176.300 -0.122 0.000 0.959 437 R CA -0.616 55.402 56.100 -0.136 0.000 0.851 437 R CB 1.406 31.631 30.300 -0.124 0.000 1.168 437 R HN 0.548 nan 8.270 nan 0.000 0.472 438 D N 1.319 121.679 120.400 -0.067 0.000 2.368 438 D HA -0.021 4.621 4.640 0.003 0.000 0.240 438 D C 1.311 177.580 176.300 -0.050 0.000 1.169 438 D CA 0.108 54.092 54.000 -0.027 0.000 0.906 438 D CB 0.813 41.653 40.800 0.066 0.000 1.187 438 D HN 0.563 nan 8.370 nan 0.000 0.435 439 H N 1.130 120.198 119.070 -0.003 0.000 2.400 439 H HA -0.153 4.405 4.556 0.004 0.000 0.295 439 H C 0.701 175.998 175.328 -0.051 0.000 1.118 439 H CA 0.776 56.819 56.048 -0.009 0.000 1.256 439 H CB -0.048 29.684 29.762 -0.051 0.000 1.365 439 H HN 0.257 nan 8.280 nan 0.000 0.502 461 A N 1.173 123.987 122.820 -0.009 0.000 3.561 461 A HA -0.123 4.199 4.320 0.003 0.000 0.203 461 A C 1.587 179.187 177.584 0.026 0.000 1.306 461 A CA 0.416 52.438 52.037 -0.025 0.000 1.194 461 A CB -1.719 17.280 19.000 -0.002 0.000 0.807 461 A HN 0.638 nan 8.150 nan 0.000 0.394 462 I N 1.328 121.956 120.570 0.096 0.000 2.181 462 I HA -0.280 3.892 4.170 0.003 0.000 0.247 462 I C 2.236 178.435 176.117 0.135 0.000 1.081 462 I CA 2.585 63.985 61.300 0.166 0.000 1.340 462 I CB -0.068 37.980 38.000 0.079 0.000 1.036 462 I HN 0.620 nan 8.210 nan 0.000 0.417 463 A N -0.199 122.635 122.820 0.024 0.000 2.119 463 A HA -0.154 4.168 4.320 0.003 0.000 0.216 463 A C 1.743 179.294 177.584 -0.056 0.000 1.152 463 A CA 1.386 53.408 52.037 -0.025 0.000 0.708 463 A CB -0.557 18.418 19.000 -0.042 0.000 0.805 463 A HN 0.509 nan 8.150 nan 0.000 0.460 464 D N -0.305 120.011 120.400 -0.139 0.000 2.133 464 D HA -0.211 4.431 4.640 0.003 0.000 0.195 464 D C 1.528 177.674 176.300 -0.256 0.000 0.997 464 D CA 1.286 55.119 54.000 -0.278 0.000 0.840 464 D CB -0.390 40.098 40.800 -0.520 0.000 0.947 464 D HN 0.773 nan 8.370 nan 0.000 0.452 465 W N 1.025 122.292 121.300 -0.055 0.000 2.378 465 W HA -0.060 4.601 4.660 0.003 0.000 0.313 465 W C -0.394 176.094 176.519 -0.052 0.000 1.197 465 W CA 0.530 57.842 57.345 -0.055 0.000 1.304 465 W CB -1.598 27.820 29.460 -0.070 0.000 1.148 465 W HN 0.144 nan 8.180 nan 0.000 0.494 466 P HA -0.153 nan 4.420 nan 0.000 0.220 466 P C 1.321 178.646 177.300 0.041 0.000 1.148 466 P CA 1.653 64.797 63.100 0.073 0.000 0.803 466 P CB -0.230 31.481 31.700 0.019 0.000 0.782 467 I N -1.127 119.450 120.570 0.012 0.000 2.286 467 I HA -0.175 3.997 4.170 0.003 0.000 0.245 467 I C 2.497 178.611 176.117 -0.005 0.000 1.104 467 I CA 1.056 62.354 61.300 -0.003 0.000 1.397 467 I CB -0.527 37.457 38.000 -0.027 0.000 1.072 467 I HN -0.154 nan 8.210 nan 0.000 0.417 468 L N 0.441 121.655 121.223 -0.014 0.000 2.056 468 L HA -0.218 4.124 4.340 0.003 0.000 0.207 468 L C 2.476 179.368 176.870 0.038 0.000 1.078 468 L CA 1.270 56.107 54.840 -0.006 0.000 0.749 468 L CB -0.811 41.226 42.059 -0.036 0.000 0.901 468 L HN 0.408 nan 8.230 nan 0.000 0.433 469 N N 0.719 119.460 118.700 0.069 0.000 2.069 469 N HA -0.225 4.517 4.740 0.003 0.000 0.191 469 N C 1.858 177.385 175.510 0.029 0.000 1.031 469 N CA 1.754 54.841 53.050 0.061 0.000 0.852 469 N CB 0.107 38.635 38.487 0.069 0.000 1.018 469 N HN 0.310 nan 8.380 nan 0.000 0.423 470 A N 1.618 124.452 122.820 0.023 0.000 1.877 470 A HA -0.078 4.244 4.320 0.003 0.000 0.216 470 A C 2.537 180.130 177.584 0.015 0.000 1.186 470 A CA 0.989 53.035 52.037 0.015 0.000 0.620 470 A CB -0.781 18.233 19.000 0.024 0.000 0.822 470 A HN 0.358 nan 8.150 nan 0.000 0.443 471 L N -1.320 119.911 121.223 0.014 0.000 2.056 471 L HA -0.154 4.188 4.340 0.003 0.000 0.207 471 L C 2.551 179.430 176.870 0.016 0.000 1.078 471 L CA 0.984 55.830 54.840 0.010 0.000 0.749 471 L CB -0.424 41.635 42.059 0.000 0.000 0.901 471 L HN 0.418 nan 8.230 nan 0.000 0.433 472 L N 0.063 121.298 121.223 0.020 0.000 2.027 472 L HA -0.176 4.166 4.340 0.003 0.000 0.206 472 L C 2.003 178.887 176.870 0.024 0.000 1.074 472 L CA 1.892 56.748 54.840 0.027 0.000 0.745 472 L CB -0.762 41.321 42.059 0.039 0.000 0.898 472 L HN 0.246 nan 8.230 nan 0.000 0.433 473 N N -0.745 117.964 118.700 0.016 0.000 2.166 473 N HA -0.166 4.576 4.740 0.003 0.000 0.186 473 N C 1.843 177.356 175.510 0.004 0.000 1.019 473 N CA 1.071 54.122 53.050 0.003 0.000 0.856 473 N CB -0.239 38.237 38.487 -0.017 0.000 0.993 473 N HN 0.478 nan 8.380 nan 0.000 0.426 474 A N 0.811 123.638 122.820 0.011 0.000 1.858 474 A HA -0.107 4.216 4.320 0.003 0.000 0.216 474 A C 2.390 179.991 177.584 0.028 0.000 1.190 474 A CA 1.229 53.276 52.037 0.018 0.000 0.617 474 A CB -0.894 18.118 19.000 0.020 0.000 0.827 474 A HN 0.119 nan 8.150 nan 0.000 0.443 475 V N -0.196 119.739 119.914 0.035 0.000 2.490 475 V HA -0.151 3.971 4.120 0.003 0.000 0.250 475 V C 2.616 178.742 176.094 0.054 0.000 1.061 475 V CA 1.904 64.236 62.300 0.052 0.000 1.064 475 V CB -0.953 30.893 31.823 0.038 0.000 0.670 475 V HN 0.648 nan 8.190 nan 0.000 0.461 476 G N -0.983 107.840 108.800 0.038 0.000 2.572 476 G HA2 0.283 4.245 3.960 0.003 0.000 0.216 476 G HA3 0.283 4.245 3.960 0.003 0.000 0.216 476 G C 1.090 176.009 174.900 0.032 0.000 1.133 476 G CA 0.753 45.874 45.100 0.034 0.000 0.791 476 G HN 1.076 nan 8.290 nan 0.000 0.538 477 G N -1.047 107.770 108.800 0.028 0.000 2.173 477 G HA2 0.251 4.213 3.960 0.003 0.000 0.174 477 G HA3 0.251 4.213 3.960 0.003 0.000 0.174 477 G C 0.348 175.246 174.900 -0.003 0.000 1.025 477 G CA 0.024 45.137 45.100 0.021 0.000 0.706 477 G HN 1.214 nan 8.290 nan 0.000 0.499 478 A N 0.006 122.815 122.820 -0.018 0.000 2.547 478 A HA 0.644 4.966 4.320 0.003 0.000 0.233 478 A C 1.693 179.257 177.584 -0.034 0.000 1.067 478 A CA 1.290 53.294 52.037 -0.055 0.000 0.763 478 A CB 0.328 19.287 19.000 -0.068 0.000 1.007 478 A HN 1.072 nan 8.150 nan 0.000 0.506 479 S N -0.107 115.545 115.700 -0.081 0.000 2.395 479 S HA 0.094 4.566 4.470 0.003 0.000 0.225 479 S C 0.155 174.892 174.600 0.229 0.000 1.027 479 S CA 1.565 59.786 58.200 0.035 0.000 0.965 479 S CB -0.278 62.899 63.200 -0.038 0.000 0.812 479 S HN 0.911 nan 8.310 nan 0.000 0.482 480 W N -1.279 120.026 121.300 0.009 0.000 3.074 480 W HA 0.755 5.417 4.660 0.003 0.000 0.332 480 W C -2.003 174.488 176.519 -0.048 0.000 1.253 480 W CA -1.012 56.324 57.345 -0.015 0.000 1.180 480 W CB 0.757 30.215 29.460 -0.002 0.000 1.445 480 W HN -0.319 nan 8.180 nan 0.000 0.573 481 V N 2.767 122.808 119.914 0.212 0.000 2.808 481 V HA 0.719 4.841 4.120 0.003 0.000 0.308 481 V C -0.668 175.474 176.094 0.081 0.000 1.099 481 V CA -0.627 61.718 62.300 0.075 0.000 0.920 481 V CB 1.971 33.818 31.823 0.039 0.000 1.014 481 V HN 0.802 nan 8.190 nan 0.000 0.425 482 S N 3.514 119.237 115.700 0.039 0.000 2.538 482 S HA 0.866 5.338 4.470 0.003 0.000 0.288 482 S C -1.206 173.496 174.600 0.170 0.000 1.108 482 S CA -0.714 57.536 58.200 0.084 0.000 0.971 482 S CB 1.921 65.189 63.200 0.114 0.000 1.041 482 S HN 0.477 nan 8.310 nan 0.000 0.483 483 V N 4.243 124.280 119.914 0.204 0.000 2.448 483 V HA 0.475 4.597 4.120 0.003 0.000 0.295 483 V C -0.349 175.889 176.094 0.240 0.000 1.025 483 V CA -0.571 61.868 62.300 0.233 0.000 0.859 483 V CB 1.402 33.303 31.823 0.128 0.000 0.988 483 V HN 1.022 nan 8.190 nan 0.000 0.431 484 H N 4.630 123.778 119.070 0.130 0.000 2.476 484 H HA 0.441 4.999 4.556 0.003 0.000 0.328 484 H C -1.314 173.999 175.328 -0.024 0.000 1.073 484 H CA -0.532 55.504 56.048 -0.019 0.000 1.229 484 H CB 1.233 30.829 29.762 -0.277 0.000 1.432 484 H HN 0.670 nan 8.280 nan 0.000 0.477 485 H N 3.169 121.942 119.070 -0.495 0.000 2.551 485 H HA 0.324 4.882 4.556 0.003 0.000 0.321 485 H C -0.208 174.932 175.328 -0.312 0.000 1.028 485 H CA -0.228 55.671 56.048 -0.248 0.000 1.215 485 H CB 1.388 31.055 29.762 -0.158 0.000 1.414 485 H HN 0.872 nan 8.280 nan 0.000 0.480 486 G N 1.110 109.963 108.800 0.088 0.000 2.630 486 G HA2 0.575 4.537 3.960 0.003 0.000 0.296 486 G HA3 0.575 4.537 3.960 0.003 0.000 0.296 486 G C -0.085 174.899 174.900 0.141 0.000 1.285 486 G CA -0.205 45.001 45.100 0.176 0.000 0.958 486 G HN 0.869 nan 8.290 nan 0.000 0.479 487 G N -1.498 107.317 108.800 0.025 0.000 2.482 487 G HA2 0.555 4.517 3.960 0.003 0.000 0.214 487 G HA3 0.555 4.517 3.960 0.003 0.000 0.214 487 G C 0.171 174.892 174.900 -0.298 0.000 1.271 487 G CA 0.312 45.311 45.100 -0.168 0.000 0.944 487 G HN 2.510 nan 8.290 nan 0.000 0.568 488 G N -2.537 105.866 108.800 -0.660 0.000 2.368 488 G HA2 0.649 4.612 3.960 0.003 0.000 0.293 488 G HA3 0.649 4.612 3.960 0.003 0.000 0.293 488 G C -0.507 174.017 174.900 -0.626 0.000 1.467 488 G CA 0.490 45.278 45.100 -0.520 0.000 0.804 488 G HN 1.822 nan 8.290 nan 0.000 0.535 489 V N 0.844 120.625 119.914 -0.221 0.000 2.720 489 V HA 0.427 4.549 4.120 0.003 0.000 0.307 489 V C 1.453 177.421 176.094 -0.210 0.000 1.071 489 V CA 1.464 63.700 62.300 -0.108 0.000 1.199 489 V CB -0.006 31.824 31.823 0.012 0.000 0.900 489 V HN 2.568 nan 8.190 nan 0.000 0.494 493 Y N -0.141 120.161 120.300 0.003 0.000 2.570 493 Y HA 0.768 5.321 4.550 0.003 0.000 0.345 493 Y C 0.562 176.461 175.900 -0.002 0.000 1.014 493 Y CA -0.391 57.722 58.100 0.021 0.000 1.063 493 Y CB 2.781 41.273 38.460 0.053 0.000 1.272 493 Y HN 0.840 nan 8.280 nan 0.000 0.477 494 S N 1.390 117.172 115.700 0.138 0.000 2.569 494 S HA 0.843 5.315 4.470 0.003 0.000 0.280 494 S C -1.442 173.044 174.600 -0.189 0.000 1.111 494 S CA -0.769 57.417 58.200 -0.023 0.000 0.887 494 S CB 1.494 64.710 63.200 0.025 0.000 1.095 494 S HN 0.539 nan 8.310 nan 0.000 0.476 495 I N 1.957 122.299 120.570 -0.379 0.000 2.545 495 I HA 0.512 4.684 4.170 0.003 0.000 0.292 495 I C -0.995 174.833 176.117 -0.481 0.000 1.040 495 I CA -0.631 60.397 61.300 -0.453 0.000 1.068 495 I CB 1.997 39.724 38.000 -0.456 0.000 1.251 495 I HN 0.753 nan 8.210 nan 0.000 0.424 496 H N 3.291 122.390 119.070 0.049 0.000 2.768 496 H HA 0.808 5.366 4.556 0.003 0.000 0.371 496 H C -0.816 174.705 175.328 0.322 0.000 1.151 496 H CA -0.659 55.496 56.048 0.180 0.000 1.165 496 H CB 2.170 32.065 29.762 0.221 0.000 1.722 496 H HN 0.708 nan 8.280 nan 0.000 0.543 497 A N 1.491 124.500 122.820 0.315 0.000 2.414 497 A HA 0.793 5.116 4.320 0.003 0.000 0.306 497 A C -0.218 177.251 177.584 -0.191 0.000 1.054 497 A CA -0.103 51.994 52.037 0.099 0.000 0.724 497 A CB 1.372 20.401 19.000 0.050 0.000 1.267 497 A HN 0.814 nan 8.150 nan 0.000 0.418 501 I N 3.619 123.946 120.570 -0.404 0.000 2.582 501 I HA 0.740 4.912 4.170 0.003 0.000 0.292 501 I C -1.053 174.938 176.117 -0.209 0.000 1.066 501 I CA -0.703 60.439 61.300 -0.263 0.000 1.053 501 I CB 2.063 39.970 38.000 -0.154 0.000 1.241 501 I HN 0.414 nan 8.210 nan 0.000 0.421 502 V N 7.338 127.172 119.914 -0.133 0.000 2.383 502 V HA 0.495 4.617 4.120 0.003 0.000 0.275 502 V C 0.525 176.584 176.094 -0.059 0.000 1.036 502 V CA -0.541 61.718 62.300 -0.068 0.000 0.889 502 V CB 1.205 33.045 31.823 0.028 0.000 0.985 502 V HN 0.805 nan 8.190 nan 0.000 0.459 503 A N 3.767 126.538 122.820 -0.082 0.000 2.527 503 A HA 0.427 4.749 4.320 0.003 0.000 0.313 503 A C 0.689 178.201 177.584 -0.119 0.000 1.410 503 A CA -0.407 51.573 52.037 -0.096 0.000 1.060 503 A CB -0.249 18.677 19.000 -0.124 0.000 1.137 503 A HN 0.926 nan 8.150 nan 0.000 0.542 504 D N 1.644 121.986 120.400 -0.098 0.000 2.388 504 D HA 0.260 4.902 4.640 0.003 0.000 0.221 504 D C 1.069 177.292 176.300 -0.127 0.000 1.133 504 D CA 0.466 54.376 54.000 -0.150 0.000 0.831 504 D CB -0.186 40.583 40.800 -0.052 0.000 0.962 504 D HN 0.966 nan 8.370 nan 0.000 0.502 505 G N 0.401 109.141 108.800 -0.101 0.000 2.205 505 G HA2 -0.303 3.659 3.960 0.003 0.000 0.261 505 G HA3 -0.303 3.659 3.960 0.003 0.000 0.261 505 G C 0.580 175.455 174.900 -0.042 0.000 0.980 505 G CA 0.645 45.697 45.100 -0.079 0.000 0.632 505 G HN 0.792 nan 8.290 nan 0.000 0.533 506 T N -1.805 112.736 114.554 -0.022 0.000 2.868 506 T HA 0.632 4.984 4.350 0.003 0.000 0.292 506 T C 1.190 175.887 174.700 -0.005 0.000 1.028 506 T CA 0.451 62.551 62.100 -0.000 0.000 1.059 506 T CB 1.735 70.617 68.868 0.023 0.000 0.991 506 T HN 0.019 nan 8.240 nan 0.000 0.531 507 K N 0.541 120.942 120.400 0.002 0.000 2.148 507 K HA -0.002 4.320 4.320 0.003 0.000 0.204 507 K C 2.163 178.768 176.600 0.007 0.000 1.050 507 K CA 1.141 57.428 56.287 0.001 0.000 0.942 507 K CB -0.300 32.203 32.500 0.004 0.000 0.724 507 K HN 0.713 nan 8.250 nan 0.000 0.446 508 E N -0.232 119.978 120.200 0.017 0.000 2.072 508 E HA -0.069 4.283 4.350 0.003 0.000 0.191 508 E C 1.869 178.480 176.600 0.018 0.000 0.985 508 E CA 1.295 57.709 56.400 0.024 0.000 0.801 508 E CB -0.302 29.420 29.700 0.037 0.000 0.750 508 E HN 0.302 nan 8.360 nan 0.000 0.452 509 A N 1.029 123.857 122.820 0.012 0.000 1.933 509 A HA -0.284 4.038 4.320 0.003 0.000 0.218 509 A C 2.161 179.737 177.584 -0.013 0.000 1.175 509 A CA 1.809 53.846 52.037 -0.000 0.000 0.628 509 A CB -0.538 18.457 19.000 -0.009 0.000 0.814 509 A HN 0.325 nan 8.150 nan 0.000 0.444 510 E N 0.139 120.330 120.200 -0.016 0.000 2.051 510 E HA -0.229 4.123 4.350 0.003 0.000 0.192 510 E C 1.900 178.492 176.600 -0.013 0.000 0.991 510 E CA 1.457 57.843 56.400 -0.022 0.000 0.799 510 E CB -0.132 29.554 29.700 -0.023 0.000 0.748 510 E HN 0.623 nan 8.360 nan 0.000 0.449 511 K N 0.127 120.525 120.400 -0.003 0.000 2.057 511 K HA -0.142 4.180 4.320 0.003 0.000 0.207 511 K C 2.387 178.990 176.600 0.005 0.000 1.049 511 K CA 1.357 57.646 56.287 0.003 0.000 0.931 511 K CB -0.151 32.356 32.500 0.011 0.000 0.714 511 K HN 0.106 nan 8.250 nan 0.000 0.440 512 R N 0.809 121.313 120.500 0.007 0.000 2.075 512 R HA -0.048 4.294 4.340 0.003 0.000 0.232 512 R C 2.439 178.735 176.300 -0.006 0.000 1.126 512 R CA 0.952 57.055 56.100 0.006 0.000 0.963 512 R CB -0.412 29.892 30.300 0.007 0.000 0.858 512 R HN 0.108 nan 8.270 nan 0.000 0.435 513 L N 0.653 121.868 121.223 -0.014 0.000 1.989 513 L HA -0.199 4.143 4.340 0.003 0.000 0.211 513 L C 2.669 179.532 176.870 -0.012 0.000 1.071 513 L CA 1.217 56.046 54.840 -0.018 0.000 0.749 513 L CB -0.457 41.586 42.059 -0.027 0.000 0.890 513 L HN 0.147 nan 8.230 nan 0.000 0.431 514 E N 0.466 120.657 120.200 -0.015 0.000 2.070 514 E HA -0.236 4.116 4.350 0.003 0.000 0.197 514 E C 2.348 178.940 176.600 -0.014 0.000 1.004 514 E CA 1.560 57.949 56.400 -0.018 0.000 0.805 514 E CB -0.045 29.646 29.700 -0.015 0.000 0.744 514 E HN 0.396 nan 8.360 nan 0.000 0.451 515 R N -0.320 120.179 120.500 -0.002 0.000 2.062 515 R HA -0.062 4.280 4.340 0.003 0.000 0.231 515 R C 2.561 178.866 176.300 0.009 0.000 1.136 515 R CA 1.411 57.516 56.100 0.008 0.000 0.948 515 R CB -0.462 29.848 30.300 0.016 0.000 0.845 515 R HN 0.056 nan 8.270 nan 0.000 0.430 516 V N 1.491 121.407 119.914 0.003 0.000 2.453 516 V HA -0.139 3.983 4.120 0.003 0.000 0.247 516 V C 2.134 178.232 176.094 0.007 0.000 1.048 516 V CA 1.368 63.669 62.300 0.002 0.000 1.049 516 V CB -0.261 31.552 31.823 -0.016 0.000 0.672 516 V HN 0.287 nan 8.190 nan 0.000 0.457 517 L N -0.534 120.693 121.223 0.007 0.000 2.478 517 L HA -0.053 4.289 4.340 0.003 0.000 0.223 517 L C 2.304 179.157 176.870 -0.028 0.000 1.140 517 L CA 0.969 55.824 54.840 0.025 0.000 0.842 517 L CB -0.591 41.502 42.059 0.057 0.000 0.953 517 L HN 0.353 nan 8.230 nan 0.000 0.452 518 T N -1.571 112.954 114.554 -0.048 0.000 2.901 518 T HA -0.103 4.249 4.350 0.003 0.000 0.252 518 T C 2.015 176.760 174.700 0.075 0.000 1.035 518 T CA 1.641 63.688 62.100 -0.088 0.000 1.142 518 T CB -0.093 68.733 68.868 -0.070 0.000 0.869 518 T HN 0.468 nan 8.240 nan 0.000 0.442 519 T N 0.224 114.824 114.554 0.076 0.000 2.942 519 T HA -0.068 4.284 4.350 0.003 0.000 0.265 519 T C 1.652 176.411 174.700 0.099 0.000 1.062 519 T CA 1.336 63.499 62.100 0.104 0.000 1.139 519 T CB -0.388 68.522 68.868 0.070 0.000 0.883 519 T HN 0.195 nan 8.240 nan 0.000 0.468 520 D N 2.628 123.069 120.400 0.068 0.000 2.077 520 D HA -0.018 4.624 4.640 0.003 0.000 0.196 520 D C -0.229 176.110 176.300 0.064 0.000 0.986 520 D CA 1.030 55.058 54.000 0.047 0.000 0.829 520 D CB -0.619 40.190 40.800 0.016 0.000 0.983 520 D HN 0.339 nan 8.370 nan 0.000 0.453 521 P HA 0.007 nan 4.420 nan 0.000 0.221 521 P C 1.572 178.992 177.300 0.200 0.000 1.150 521 P CA 1.344 64.526 63.100 0.136 0.000 0.800 521 P CB -0.207 31.598 31.700 0.174 0.000 0.787 522 G N 0.630 109.611 108.800 0.301 0.000 2.422 522 G HA2 -0.222 3.740 3.960 0.003 0.000 0.218 522 G HA3 -0.222 3.740 3.960 0.003 0.000 0.218 522 G C 1.489 176.416 174.900 0.044 0.000 1.146 522 G CA 0.377 45.567 45.100 0.151 0.000 0.769 522 G HN 0.208 nan 8.290 nan 0.000 0.547 523 L N 1.537 122.808 121.223 0.079 0.000 2.093 523 L HA 0.176 4.518 4.340 0.003 0.000 0.208 523 L C 2.820 179.676 176.870 -0.024 0.000 1.085 523 L CA 2.061 56.946 54.840 0.075 0.000 0.755 523 L CB -0.926 41.206 42.059 0.122 0.000 0.904 523 L HN 0.170 nan 8.230 nan 0.000 0.435 524 G N -1.307 107.470 108.800 -0.040 0.000 2.422 524 G HA2 -0.197 3.765 3.960 0.003 0.000 0.218 524 G HA3 -0.197 3.765 3.960 0.003 0.000 0.218 524 G C 1.548 176.461 174.900 0.021 0.000 1.146 524 G CA 1.039 46.099 45.100 -0.067 0.000 0.769 524 G HN 0.321 nan 8.290 nan 0.000 0.547 525 V N 0.975 120.876 119.914 -0.021 0.000 2.295 525 V HA -0.160 3.962 4.120 0.003 0.000 0.246 525 V C 2.749 178.824 176.094 -0.032 0.000 1.049 525 V CA 1.566 63.843 62.300 -0.038 0.000 1.024 525 V CB -0.372 31.370 31.823 -0.135 0.000 0.648 525 V HN 0.386 nan 8.190 nan 0.000 0.447 526 I N -0.456 120.079 120.570 -0.058 0.000 2.226 526 I HA -0.247 3.925 4.170 0.003 0.000 0.245 526 I C 2.766 178.802 176.117 -0.136 0.000 1.100 526 I CA 1.674 62.954 61.300 -0.033 0.000 1.374 526 I CB -0.368 37.661 38.000 0.049 0.000 1.057 526 I HN 0.213 nan 8.210 nan 0.000 0.413 527 R N 0.197 120.428 120.500 -0.448 0.000 2.096 527 R HA -0.246 4.096 4.340 0.003 0.000 0.240 527 R C 2.285 178.288 176.300 -0.494 0.000 1.139 527 R CA 2.065 57.601 56.100 -0.940 0.000 0.952 527 R CB -0.294 29.155 30.300 -1.418 0.000 0.854 527 R HN 0.420 nan 8.270 nan 0.000 0.436 528 H N -0.749 118.187 119.070 -0.224 0.000 2.395 528 H HA 0.090 4.648 4.556 0.003 0.000 0.299 528 H C 1.867 177.254 175.328 0.098 0.000 1.070 528 H CA 1.395 57.432 56.048 -0.018 0.000 1.356 528 H CB -0.034 29.663 29.762 -0.108 0.000 1.401 528 H HN 0.396 nan 8.280 nan 0.000 0.524 529 A N 0.532 123.419 122.820 0.111 0.000 1.898 529 A HA -0.201 4.121 4.320 0.003 0.000 0.216 529 A C 1.987 179.603 177.584 0.053 0.000 1.181 529 A CA 1.840 53.925 52.037 0.079 0.000 0.620 529 A CB -0.474 18.546 19.000 0.034 0.000 0.819 529 A HN 0.459 nan 8.150 nan 0.000 0.442 530 D N 0.043 120.467 120.400 0.040 0.000 2.117 530 D HA -0.043 4.599 4.640 0.003 0.000 0.197 530 D C 1.786 178.105 176.300 0.031 0.000 0.987 530 D CA 1.509 55.543 54.000 0.057 0.000 0.829 530 D CB -0.172 40.707 40.800 0.131 0.000 0.961 530 D HN 0.334 nan 8.370 nan 0.000 0.460 531 A N -1.258 121.569 122.820 0.012 0.000 2.235 531 A HA 0.408 4.730 4.320 0.003 0.000 0.208 531 A C 1.878 179.383 177.584 -0.132 0.000 1.172 531 A CA 1.202 53.221 52.037 -0.029 0.000 0.786 531 A CB -0.476 18.529 19.000 0.008 0.000 0.804 531 A HN 0.521 nan 8.150 nan 0.000 0.479 532 G N -2.589 106.161 108.800 -0.084 0.000 2.179 532 G HA2 -0.257 3.705 3.960 0.003 0.000 0.220 532 G HA3 -0.257 3.705 3.960 0.003 0.000 0.220 532 G C 0.025 174.830 174.900 -0.157 0.000 0.990 532 G CA -0.029 44.988 45.100 -0.138 0.000 0.646 532 G HN 0.413 nan 8.290 nan 0.000 0.517 533 Y N 2.142 122.444 120.300 0.003 0.000 2.713 533 Y HA 0.242 4.794 4.550 0.003 0.000 0.341 533 Y C 1.860 177.759 175.900 -0.002 0.000 1.167 533 Y CA 0.265 58.371 58.100 0.009 0.000 1.503 533 Y CB 0.596 39.086 38.460 0.049 0.000 1.199 533 Y HN 0.122 nan 8.280 nan 0.000 0.525 534 E N 2.434 122.696 120.200 0.103 0.000 2.118 534 E HA -0.215 4.137 4.350 0.003 0.000 0.195 534 E C 2.090 178.721 176.600 0.053 0.000 0.992 534 E CA 0.773 57.204 56.400 0.053 0.000 0.804 534 E CB -0.012 29.701 29.700 0.022 0.000 0.741 534 E HN 0.811 nan 8.360 nan 0.000 0.458 535 L N 0.272 121.534 121.223 0.065 0.000 2.046 535 L HA -0.180 4.162 4.340 0.003 0.000 0.208 535 L C 2.300 179.179 176.870 0.015 0.000 1.077 535 L CA 1.308 56.160 54.840 0.022 0.000 0.747 535 L CB -0.307 41.748 42.059 -0.007 0.000 0.896 535 L HN 0.073 nan 8.230 nan 0.000 0.432 536 A N -0.062 122.786 122.820 0.047 0.000 1.897 536 A HA -0.162 4.160 4.320 0.003 0.000 0.215 536 A C 2.072 179.667 177.584 0.018 0.000 1.181 536 A CA 1.168 53.223 52.037 0.030 0.000 0.620 536 A CB -0.518 18.542 19.000 0.100 0.000 0.821 536 A HN 0.399 nan 8.150 nan 0.000 0.443 537 I N -0.955 119.636 120.570 0.036 0.000 2.163 537 I HA -0.284 3.888 4.170 0.003 0.000 0.243 537 I C 2.739 178.855 176.117 -0.002 0.000 1.085 537 I CA 1.646 62.954 61.300 0.014 0.000 1.347 537 I CB -0.330 37.682 38.000 0.019 0.000 1.044 537 I HN 0.322 nan 8.210 nan 0.000 0.408 538 R N 0.315 120.815 120.500 0.000 0.000 2.083 538 R HA -0.183 4.159 4.340 0.003 0.000 0.237 538 R C 2.335 178.625 176.300 -0.017 0.000 1.137 538 R CA 2.321 58.418 56.100 -0.006 0.000 0.951 538 R CB -0.366 29.932 30.300 -0.003 0.000 0.851 538 R HN 0.347 nan 8.270 nan 0.000 0.434 539 T N 0.465 115.003 114.554 -0.027 0.000 2.746 539 T HA -0.129 4.223 4.350 0.003 0.000 0.267 539 T C 1.827 176.474 174.700 -0.088 0.000 1.039 539 T CA 1.325 63.396 62.100 -0.049 0.000 1.142 539 T CB -0.312 68.520 68.868 -0.060 0.000 0.866 539 T HN 0.425 nan 8.240 nan 0.000 0.444 540 A N 1.954 124.719 122.820 -0.092 0.000 1.883 540 A HA -0.174 4.148 4.320 0.003 0.000 0.217 540 A C 2.275 179.818 177.584 -0.067 0.000 1.186 540 A CA 1.716 53.688 52.037 -0.109 0.000 0.624 540 A CB -0.442 18.516 19.000 -0.070 0.000 0.822 540 A HN 0.492 nan 8.150 nan 0.000 0.444 541 K N -0.513 119.866 120.400 -0.036 0.000 2.062 541 K HA -0.090 4.232 4.320 0.003 0.000 0.205 541 K C 1.979 178.574 176.600 -0.009 0.000 1.051 541 K CA 1.384 57.661 56.287 -0.017 0.000 0.941 541 K CB -0.176 32.318 32.500 -0.009 0.000 0.719 541 K HN 0.595 nan 8.250 nan 0.000 0.440 542 E N 0.753 120.948 120.200 -0.007 0.000 2.110 542 E HA -0.125 4.228 4.350 0.003 0.000 0.193 542 E C 1.470 178.084 176.600 0.024 0.000 0.988 542 E CA 0.853 57.258 56.400 0.009 0.000 0.804 542 E CB 0.192 29.900 29.700 0.013 0.000 0.745 542 E HN 0.061 nan 8.360 nan 0.000 0.458 543 K N -0.449 119.958 120.400 0.013 0.000 2.404 543 K HA 0.077 4.399 4.320 0.003 0.000 0.194 543 K C 0.867 177.507 176.600 0.067 0.000 1.023 543 K CA 0.583 56.910 56.287 0.068 0.000 1.094 543 K CB 0.780 33.311 32.500 0.053 0.000 0.841 543 K HN 0.258 nan 8.250 nan 0.000 0.523 544 G N 2.225 111.038 108.800 0.022 0.000 2.198 544 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 544 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 544 G C 0.126 175.036 174.900 0.017 0.000 1.025 544 G CA -0.005 45.112 45.100 0.028 0.000 0.769 544 G HN 0.322 nan 8.290 nan 0.000 0.507 545 I N 0.976 121.519 120.570 -0.045 0.000 2.533 545 I HA 0.148 4.320 4.170 0.003 0.000 0.284 545 I C 1.003 177.110 176.117 -0.016 0.000 1.109 545 I CA -0.359 60.907 61.300 -0.055 0.000 1.412 545 I CB 0.521 38.416 38.000 -0.175 0.000 1.396 545 I HN 0.131 nan 8.210 nan 0.000 0.543 551 K N 0.000 120.402 120.400 0.003 0.000 2.780 551 K HA 0.000 4.322 4.320 0.003 0.000 0.191 551 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 551 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543