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 1mv8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRISIFGLGY VGAVCAGCLS ARGHEVIGVD VSSTKIDLIN QGKSPIVEPG DATA SEQUENCE LEALLQQGRQ TGRLSGTTDF KKAVLDSDVS FICVGTPSKK NGDLDLGYIE DATA SEQUENCE TVCREIGFAI REKSERHTVV VRSTVLPGTV NNVVIPLIED CSGKKAGVDF DATA SEQUENCE GVGTNPEFLR ESTAIKDYDF PPMTVIGELD KQTGDLLEEI YRELDAPIIR DATA SEQUENCE KTVEVAEMIK YTCNVWHAAK VTFANEIGNI AKAVGVDGRE VMDVICQDHK DATA SEQUENCE LNLSRYYMRP GFAFGGSCLP KDVRALTYRA SQLDVEHPML GSLMRSNSNQ DATA SEQUENCE VQKAFDLITS HDTRKVGLLG LSFKAGTDDL RESPLVELAE MLIGKGYELR DATA SEQUENCE IFDRNVEYAR VHGANKEYIE SKIPHVSSLL VSDLDEVVAS SDVLVLGNGD DATA SEQUENCE ELFVDLVNKT PSGKKLVDLV GFMPHTTTAQ AEGICW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.418 176.300 0.196 0.000 1.140 1 M CA 0.000 55.442 55.300 0.237 0.000 0.988 1 M CB 0.000 32.740 32.600 0.233 0.000 1.302 2 R N 1.752 122.321 120.500 0.116 0.000 2.210 2 R HA 0.681 5.042 4.340 0.034 0.000 0.338 2 R C -1.092 175.266 176.300 0.098 0.000 1.062 2 R CA -0.040 56.119 56.100 0.099 0.000 0.902 2 R CB 0.194 30.541 30.300 0.080 0.000 1.050 2 R HN 0.473 nan 8.270 nan 0.000 0.461 3 I N 1.817 122.452 120.570 0.108 0.000 2.465 3 I HA 0.221 4.411 4.170 0.034 0.000 0.291 3 I C 0.081 176.280 176.117 0.136 0.000 1.014 3 I CA -0.715 60.663 61.300 0.130 0.000 1.093 3 I CB 2.235 40.316 38.000 0.137 0.000 1.267 3 I HN 0.574 nan 8.210 nan 0.000 0.431 4 S N 6.511 122.320 115.700 0.182 0.000 2.509 4 S HA 0.760 5.250 4.470 0.034 0.000 0.297 4 S C -0.648 174.083 174.600 0.219 0.000 1.118 4 S CA -0.739 57.548 58.200 0.145 0.000 1.074 4 S CB 1.800 65.100 63.200 0.166 0.000 1.038 4 S HN 0.459 nan 8.310 nan 0.000 0.498 5 I N 2.414 123.035 120.570 0.084 0.000 2.410 5 I HA 0.346 4.537 4.170 0.034 0.000 0.286 5 I C -1.299 174.829 176.117 0.019 0.000 1.009 5 I CA -0.598 60.792 61.300 0.151 0.000 1.111 5 I CB 1.217 39.258 38.000 0.069 0.000 1.262 5 I HN 0.575 nan 8.210 nan 0.000 0.443 6 F N 4.513 124.530 119.950 0.112 0.000 2.375 6 F HA 0.587 5.134 4.527 0.033 0.000 0.362 6 F C 0.931 176.762 175.800 0.052 0.000 1.129 6 F CA -0.449 57.597 58.000 0.077 0.000 1.154 6 F CB 1.184 40.228 39.000 0.072 0.000 1.205 6 F HN 0.609 nan 8.300 nan 0.000 0.513 7 G N 4.343 113.210 108.800 0.111 0.000 3.445 7 G HA2 -0.117 3.864 3.960 0.034 0.000 0.686 7 G HA3 -0.117 3.864 3.960 0.034 0.000 0.686 7 G C -0.883 174.025 174.900 0.014 0.000 1.113 7 G CA -1.102 44.033 45.100 0.058 0.000 0.974 7 G HN 0.651 nan 8.290 nan 0.000 0.492 8 L N 2.937 124.147 121.223 -0.021 0.000 3.047 8 L HA 0.481 4.841 4.340 0.034 0.000 0.242 8 L C 1.531 178.359 176.870 -0.069 0.000 1.315 8 L CA 0.109 54.921 54.840 -0.047 0.000 1.042 8 L CB 0.177 42.200 42.059 -0.059 0.000 1.420 8 L HN 0.735 nan 8.230 nan 0.000 0.517 9 G N -1.235 107.537 108.800 -0.048 0.000 2.630 9 G HA2 0.065 4.045 3.960 0.034 0.000 0.223 9 G HA3 0.065 4.045 3.960 0.034 0.000 0.223 9 G C 0.362 175.207 174.900 -0.092 0.000 1.434 9 G CA -0.118 44.946 45.100 -0.060 0.000 1.057 9 G HN 0.103 nan 8.290 nan 0.000 0.570 10 Y N -0.983 119.306 120.300 -0.019 0.000 2.207 10 Y HA -0.133 4.418 4.550 0.001 0.000 0.287 10 Y C 2.958 178.855 175.900 -0.006 0.000 1.156 10 Y CA 1.440 59.534 58.100 -0.010 0.000 1.182 10 Y CB -0.395 38.062 38.460 -0.005 0.000 0.979 10 Y HN 0.045 nan 8.280 nan 0.000 0.521 11 V N -1.237 118.752 119.914 0.126 0.000 2.331 11 V HA -0.111 4.030 4.120 0.034 0.000 0.242 11 V C 2.491 178.599 176.094 0.023 0.000 1.034 11 V CA 1.739 64.081 62.300 0.070 0.000 1.027 11 V CB -1.254 30.602 31.823 0.054 0.000 0.667 11 V HN 0.475 nan 8.190 nan 0.000 0.457 12 G N -0.210 108.597 108.800 0.012 0.000 2.422 12 G HA2 -0.213 3.768 3.960 0.034 0.000 0.218 12 G HA3 -0.213 3.768 3.960 0.034 0.000 0.218 12 G C 1.746 176.618 174.900 -0.046 0.000 1.146 12 G CA 1.104 46.199 45.100 -0.009 0.000 0.769 12 G HN 0.584 nan 8.290 nan 0.000 0.547 13 A N 0.059 122.841 122.820 -0.064 0.000 1.933 13 A HA 0.090 4.431 4.320 0.034 0.000 0.218 13 A C 2.599 180.127 177.584 -0.094 0.000 1.175 13 A CA 1.787 53.770 52.037 -0.089 0.000 0.628 13 A CB -0.533 18.393 19.000 -0.123 0.000 0.814 13 A HN 0.254 nan 8.150 nan 0.000 0.444 14 V N -0.888 118.979 119.914 -0.078 0.000 2.307 14 V HA -0.300 3.840 4.120 0.034 0.000 0.245 14 V C 2.652 178.643 176.094 -0.172 0.000 1.045 14 V CA 2.019 64.264 62.300 -0.092 0.000 1.024 14 V CB -1.048 30.762 31.823 -0.022 0.000 0.651 14 V HN 0.712 nan 8.190 nan 0.000 0.449 15 C N 0.291 119.512 119.300 -0.133 0.000 2.413 15 C HA -0.108 4.373 4.460 0.034 0.000 0.276 15 C C 3.096 177.951 174.990 -0.226 0.000 1.248 15 C CA 0.748 59.650 59.018 -0.194 0.000 1.742 15 C CB -1.401 26.263 27.740 -0.127 0.000 2.017 15 C HN 0.635 nan 8.230 nan 0.000 0.481 16 A N 0.937 123.667 122.820 -0.150 0.000 1.883 16 A HA 0.023 4.363 4.320 0.034 0.000 0.217 16 A C 2.423 179.928 177.584 -0.131 0.000 1.186 16 A CA 2.228 54.195 52.037 -0.118 0.000 0.624 16 A CB -1.334 17.615 19.000 -0.084 0.000 0.822 16 A HN 0.546 nan 8.150 nan 0.000 0.444 17 G N -0.998 107.714 108.800 -0.146 0.000 2.421 17 G HA2 -0.262 3.718 3.960 0.034 0.000 0.216 17 G HA3 -0.262 3.718 3.960 0.034 0.000 0.216 17 G C 1.588 176.374 174.900 -0.190 0.000 1.171 17 G CA 1.368 46.383 45.100 -0.141 0.000 0.775 17 G HN 0.540 nan 8.290 nan 0.000 0.543 18 C N 0.080 119.180 119.300 -0.333 0.000 2.457 18 C HA 0.185 4.665 4.460 0.034 0.000 0.278 18 C C 2.893 177.696 174.990 -0.311 0.000 1.309 18 C CA 0.267 59.001 59.018 -0.474 0.000 1.735 18 C CB -1.032 26.002 27.740 -1.177 0.000 1.992 18 C HN 0.401 nan 8.230 nan 0.000 0.493 19 L N 1.657 122.729 121.223 -0.251 0.000 2.072 19 L HA -0.107 4.254 4.340 0.034 0.000 0.205 19 L C 2.814 179.725 176.870 0.068 0.000 1.079 19 L CA 1.885 56.690 54.840 -0.059 0.000 0.752 19 L CB -0.634 41.340 42.059 -0.142 0.000 0.906 19 L HN 0.451 nan 8.230 nan 0.000 0.436 20 S N 0.158 115.853 115.700 -0.009 0.000 2.382 20 S HA -0.154 4.337 4.470 0.034 0.000 0.228 20 S C 2.118 176.711 174.600 -0.010 0.000 1.027 20 S CA 0.814 59.019 58.200 0.008 0.000 0.991 20 S CB -0.522 62.667 63.200 -0.019 0.000 0.823 20 S HN 0.328 nan 8.310 nan 0.000 0.469 21 A N 1.709 124.506 122.820 -0.038 0.000 2.121 21 A HA 0.096 4.437 4.320 0.034 0.000 0.218 21 A C 2.232 179.801 177.584 -0.026 0.000 1.154 21 A CA 0.901 52.915 52.037 -0.039 0.000 0.679 21 A CB -0.434 18.530 19.000 -0.060 0.000 0.795 21 A HN 0.576 nan 8.150 nan 0.000 0.458 22 R N -1.733 118.768 120.500 0.001 0.000 2.334 22 R HA 0.255 4.616 4.340 0.034 0.000 0.216 22 R C 1.153 177.386 176.300 -0.111 0.000 0.905 22 R CA 0.561 56.659 56.100 -0.004 0.000 1.064 22 R CB 0.177 30.532 30.300 0.092 0.000 1.046 22 R HN 0.619 nan 8.270 nan 0.000 0.508 23 G N 0.229 108.968 108.800 -0.102 0.000 2.179 23 G HA2 -0.206 3.774 3.960 0.034 0.000 0.220 23 G HA3 -0.206 3.774 3.960 0.034 0.000 0.220 23 G C -0.096 174.686 174.900 -0.197 0.000 0.990 23 G CA -0.529 44.475 45.100 -0.159 0.000 0.646 23 G HN 0.343 nan 8.290 nan 0.000 0.517 24 H N 1.143 120.202 119.070 -0.018 0.000 2.615 24 H HA 0.561 5.137 4.556 0.035 0.000 0.363 24 H C 0.706 176.030 175.328 -0.007 0.000 1.148 24 H CA 0.615 56.658 56.048 -0.008 0.000 1.401 24 H CB 0.909 30.668 29.762 -0.004 0.000 1.461 24 H HN 0.629 nan 8.280 nan 0.000 0.588 25 E N 2.449 122.725 120.200 0.128 0.000 2.194 25 E HA 0.446 4.817 4.350 0.034 0.000 0.284 25 E C -0.625 176.023 176.600 0.080 0.000 1.035 25 E CA -0.731 55.714 56.400 0.074 0.000 0.836 25 E CB 0.571 30.304 29.700 0.055 0.000 1.070 25 E HN 0.382 nan 8.360 nan 0.000 0.401 26 V N 3.727 123.670 119.914 0.049 0.000 2.409 26 V HA 0.469 4.610 4.120 0.034 0.000 0.291 26 V C -0.116 175.984 176.094 0.010 0.000 1.020 26 V CA -0.556 61.764 62.300 0.033 0.000 0.848 26 V CB 1.320 33.149 31.823 0.010 0.000 0.990 26 V HN 0.797 nan 8.190 nan 0.000 0.430 27 I N 4.233 124.808 120.570 0.009 0.000 2.330 27 I HA 0.497 4.688 4.170 0.034 0.000 0.286 27 I C 0.927 177.006 176.117 -0.064 0.000 1.025 27 I CA -0.182 61.104 61.300 -0.024 0.000 1.197 27 I CB 1.492 39.482 38.000 -0.016 0.000 1.358 27 I HN 0.721 nan 8.210 nan 0.000 0.467 28 G N 6.008 114.762 108.800 -0.076 0.000 2.339 28 G HA2 0.516 4.497 3.960 0.034 0.000 0.287 28 G HA3 0.516 4.497 3.960 0.034 0.000 0.287 28 G C -0.499 174.306 174.900 -0.157 0.000 1.163 28 G CA -0.213 44.824 45.100 -0.105 0.000 0.872 28 G HN 0.350 nan 8.290 nan 0.000 0.464 29 V N 3.306 123.062 119.914 -0.262 0.000 2.495 29 V HA 0.554 4.694 4.120 0.034 0.000 0.298 29 V C -0.546 175.450 176.094 -0.163 0.000 1.031 29 V CA -0.749 61.366 62.300 -0.307 0.000 0.871 29 V CB 1.781 33.145 31.823 -0.765 0.000 0.988 29 V HN 0.784 nan 8.190 nan 0.000 0.432 30 D N 1.638 122.001 120.400 -0.061 0.000 2.602 30 D HA 0.322 4.982 4.640 0.034 0.000 0.236 30 D C 0.452 176.775 176.300 0.039 0.000 1.209 30 D CA -0.319 53.680 54.000 -0.001 0.000 0.831 30 D CB 3.012 43.801 40.800 -0.017 0.000 1.478 30 D HN 0.376 nan 8.370 nan 0.000 0.438 31 V N -0.124 119.827 119.914 0.062 0.000 3.235 31 V HA 0.143 4.283 4.120 0.034 0.000 0.259 31 V C 0.998 177.123 176.094 0.051 0.000 1.133 31 V CA 0.416 62.763 62.300 0.078 0.000 1.128 31 V CB 0.059 31.941 31.823 0.098 0.000 0.757 31 V HN 0.344 nan 8.190 nan 0.000 0.469 32 S N 0.721 116.438 115.700 0.029 0.000 2.405 32 S HA 0.255 4.745 4.470 0.034 0.000 0.291 32 S C 1.326 175.931 174.600 0.008 0.000 1.137 32 S CA 0.272 58.482 58.200 0.017 0.000 1.061 32 S CB 0.676 63.878 63.200 0.002 0.000 1.001 32 S HN 0.535 nan 8.310 nan 0.000 0.507 33 S N 4.029 119.736 115.700 0.012 0.000 2.400 33 S HA -0.109 4.382 4.470 0.034 0.000 0.232 33 S C 1.935 176.532 174.600 -0.004 0.000 1.025 33 S CA 1.939 60.142 58.200 0.005 0.000 0.993 33 S CB -0.411 62.794 63.200 0.008 0.000 0.808 33 S HN 0.879 nan 8.310 nan 0.000 0.478 34 T N 2.065 116.617 114.554 -0.003 0.000 2.684 34 T HA -0.104 4.267 4.350 0.034 0.000 0.267 34 T C 1.797 176.485 174.700 -0.020 0.000 1.036 34 T CA 1.259 63.354 62.100 -0.009 0.000 1.148 34 T CB -0.193 68.671 68.868 -0.006 0.000 0.863 34 T HN 0.427 nan 8.240 nan 0.000 0.436 35 K N 0.319 120.704 120.400 -0.024 0.000 2.057 35 K HA 0.038 4.379 4.320 0.034 0.000 0.206 35 K C 2.235 178.812 176.600 -0.038 0.000 1.050 35 K CA 0.810 57.074 56.287 -0.038 0.000 0.935 35 K CB -0.158 32.315 32.500 -0.044 0.000 0.715 35 K HN 0.204 nan 8.250 nan 0.000 0.439 36 I N 2.144 122.697 120.570 -0.029 0.000 2.226 36 I HA -0.260 3.930 4.170 0.034 0.000 0.245 36 I C 1.614 177.714 176.117 -0.028 0.000 1.100 36 I CA 1.626 62.908 61.300 -0.030 0.000 1.374 36 I CB -1.037 36.949 38.000 -0.023 0.000 1.057 36 I HN 0.167 nan 8.210 nan 0.000 0.413 37 D N 0.601 120.988 120.400 -0.022 0.000 2.117 37 D HA -0.155 4.506 4.640 0.034 0.000 0.197 37 D C 2.229 178.515 176.300 -0.024 0.000 0.987 37 D CA 0.913 54.900 54.000 -0.020 0.000 0.829 37 D CB -0.190 40.601 40.800 -0.015 0.000 0.961 37 D HN 0.099 nan 8.370 nan 0.000 0.460 38 L N 0.452 121.658 121.223 -0.028 0.000 2.017 38 L HA -0.131 4.230 4.340 0.034 0.000 0.208 38 L C 2.279 179.127 176.870 -0.037 0.000 1.073 38 L CA 1.019 55.839 54.840 -0.033 0.000 0.745 38 L CB -0.877 41.158 42.059 -0.040 0.000 0.894 38 L HN 0.029 nan 8.230 nan 0.000 0.432 39 I N -0.002 120.543 120.570 -0.041 0.000 2.179 39 I HA -0.270 3.921 4.170 0.034 0.000 0.242 39 I C 2.153 178.248 176.117 -0.036 0.000 1.088 39 I CA 1.125 62.399 61.300 -0.043 0.000 1.357 39 I CB -0.742 37.229 38.000 -0.048 0.000 1.051 39 I HN 0.326 nan 8.210 nan 0.000 0.409 40 N N 0.203 118.884 118.700 -0.031 0.000 2.364 40 N HA -0.166 4.595 4.740 0.034 0.000 0.183 40 N C 1.566 177.062 175.510 -0.023 0.000 1.022 40 N CA 0.826 53.861 53.050 -0.026 0.000 0.883 40 N CB -0.184 38.289 38.487 -0.024 0.000 0.965 40 N HN 0.564 nan 8.380 nan 0.000 0.438 41 Q N -0.682 119.104 119.800 -0.024 0.000 2.403 41 Q HA 0.172 4.532 4.340 0.034 0.000 0.203 41 Q C 0.482 176.468 176.000 -0.023 0.000 0.932 41 Q CA 0.149 55.939 55.803 -0.021 0.000 0.945 41 Q CB 0.460 29.186 28.738 -0.020 0.000 1.045 41 Q HN 0.352 nan 8.270 nan 0.000 0.511 42 G N 1.842 110.626 108.800 -0.027 0.000 2.176 42 G HA2 -0.221 3.760 3.960 0.034 0.000 0.252 42 G HA3 -0.221 3.760 3.960 0.034 0.000 0.252 42 G C -0.281 174.601 174.900 -0.031 0.000 1.024 42 G CA 0.089 45.172 45.100 -0.029 0.000 0.755 42 G HN 0.026 nan 8.290 nan 0.000 0.507 43 K N 0.277 120.656 120.400 -0.034 0.000 2.207 43 K HA 0.593 4.934 4.320 0.034 0.000 0.255 43 K C 0.063 176.635 176.600 -0.047 0.000 0.941 43 K CA -0.627 55.639 56.287 -0.035 0.000 0.825 43 K CB 1.861 34.342 32.500 -0.031 0.000 1.119 43 K HN 0.160 nan 8.250 nan 0.000 0.430 44 S N 2.616 118.285 115.700 -0.051 0.000 2.528 44 S HA 0.176 4.667 4.470 0.034 0.000 0.277 44 S C -1.397 173.154 174.600 -0.081 0.000 1.297 44 S CA -1.231 56.926 58.200 -0.071 0.000 1.052 44 S CB 0.426 63.586 63.200 -0.067 0.000 0.917 44 S HN 0.311 nan 8.310 nan 0.000 0.492 45 P HA 0.159 nan 4.420 nan 0.000 0.236 45 P C 0.127 177.329 177.300 -0.164 0.000 1.177 45 P CA 0.532 63.558 63.100 -0.123 0.000 0.773 45 P CB -0.321 31.293 31.700 -0.144 0.000 0.878 46 I N -5.509 114.941 120.570 -0.200 0.000 3.074 46 I HA 0.473 4.664 4.170 0.034 0.000 0.310 46 I C -0.773 175.290 176.117 -0.090 0.000 1.153 46 I CA -1.796 59.366 61.300 -0.229 0.000 0.993 46 I CB 2.523 40.166 38.000 -0.595 0.000 1.237 46 I HN -0.514 nan 8.210 nan 0.000 0.443 47 V N 2.590 122.504 119.914 -0.000 0.000 2.389 47 V HA 0.393 4.533 4.120 0.034 0.000 0.264 47 V C -0.302 175.828 176.094 0.059 0.000 1.049 47 V CA 0.348 62.667 62.300 0.032 0.000 0.932 47 V CB 0.163 32.019 31.823 0.054 0.000 1.011 47 V HN 0.780 nan 8.190 nan 0.000 0.475 48 E N 7.008 127.225 120.200 0.029 0.000 2.367 48 E HA 0.435 4.806 4.350 0.034 0.000 0.292 48 E C -2.968 173.646 176.600 0.024 0.000 0.900 48 E CA -1.757 54.668 56.400 0.042 0.000 0.807 48 E CB 2.078 31.795 29.700 0.029 0.000 1.337 48 E HN 0.337 nan 8.360 nan 0.000 0.394 49 P HA 0.190 nan 4.420 nan 0.000 0.261 49 P C 0.715 178.027 177.300 0.020 0.000 1.183 49 P CA 1.395 64.510 63.100 0.026 0.000 0.761 49 P CB 0.741 32.461 31.700 0.034 0.000 0.785 50 G N 2.322 111.128 108.800 0.011 0.000 2.225 50 G HA2 -0.337 3.644 3.960 0.034 0.000 0.254 50 G HA3 -0.337 3.644 3.960 0.034 0.000 0.254 50 G C 0.699 175.592 174.900 -0.011 0.000 0.988 50 G CA 0.303 45.405 45.100 0.004 0.000 0.625 50 G HN 0.550 nan 8.290 nan 0.000 0.527 51 L N 1.264 122.476 121.223 -0.018 0.000 2.027 51 L HA 0.256 4.617 4.340 0.034 0.000 0.206 51 L C 2.455 179.300 176.870 -0.041 0.000 1.074 51 L CA 3.079 57.897 54.840 -0.038 0.000 0.745 51 L CB -0.701 41.331 42.059 -0.046 0.000 0.898 51 L HN 0.494 nan 8.230 nan 0.000 0.433 52 E N -0.595 119.585 120.200 -0.033 0.000 2.097 52 E HA -0.261 4.110 4.350 0.034 0.000 0.196 52 E C 2.104 178.686 176.600 -0.029 0.000 1.000 52 E CA 1.428 57.809 56.400 -0.033 0.000 0.804 52 E CB -0.207 29.477 29.700 -0.026 0.000 0.740 52 E HN 0.606 nan 8.360 nan 0.000 0.454 53 A N 0.707 123.513 122.820 -0.023 0.000 1.902 53 A HA -0.165 4.176 4.320 0.034 0.000 0.217 53 A C 2.194 179.762 177.584 -0.027 0.000 1.181 53 A CA 1.294 53.319 52.037 -0.020 0.000 0.623 53 A CB -0.647 18.345 19.000 -0.013 0.000 0.818 53 A HN 0.326 nan 8.150 nan 0.000 0.443 54 L N -0.733 120.468 121.223 -0.036 0.000 2.046 54 L HA -0.169 4.192 4.340 0.034 0.000 0.208 54 L C 2.537 179.378 176.870 -0.048 0.000 1.077 54 L CA 1.051 55.863 54.840 -0.047 0.000 0.747 54 L CB -0.604 41.415 42.059 -0.067 0.000 0.896 54 L HN 0.381 nan 8.230 nan 0.000 0.432 55 L N -0.885 120.309 121.223 -0.048 0.000 2.093 55 L HA -0.201 4.160 4.340 0.034 0.000 0.208 55 L C 2.685 179.533 176.870 -0.036 0.000 1.085 55 L CA 1.129 55.941 54.840 -0.047 0.000 0.755 55 L CB -0.562 41.466 42.059 -0.050 0.000 0.904 55 L HN 0.313 nan 8.230 nan 0.000 0.435 56 Q N -0.131 119.650 119.800 -0.031 0.000 2.061 56 Q HA -0.268 4.092 4.340 0.034 0.000 0.204 56 Q C 2.308 178.294 176.000 -0.023 0.000 0.984 56 Q CA 1.693 57.482 55.803 -0.025 0.000 0.846 56 Q CB -0.185 28.541 28.738 -0.021 0.000 0.902 56 Q HN 0.559 nan 8.270 nan 0.000 0.421 57 Q N -0.474 119.312 119.800 -0.024 0.000 2.096 57 Q HA -0.168 4.193 4.340 0.034 0.000 0.204 57 Q C 2.153 178.139 176.000 -0.023 0.000 0.982 57 Q CA 1.305 57.094 55.803 -0.023 0.000 0.850 57 Q CB -0.325 28.399 28.738 -0.024 0.000 0.901 57 Q HN 0.503 nan 8.270 nan 0.000 0.422 58 G N 0.693 109.476 108.800 -0.028 0.000 2.408 58 G HA2 -0.219 3.761 3.960 0.034 0.000 0.217 58 G HA3 -0.219 3.761 3.960 0.034 0.000 0.217 58 G C 1.509 176.396 174.900 -0.022 0.000 1.150 58 G CA 0.223 45.307 45.100 -0.026 0.000 0.776 58 G HN 0.075 nan 8.290 nan 0.000 0.542 59 R N 0.069 120.556 120.500 -0.023 0.000 2.066 59 R HA 0.007 4.367 4.340 0.034 0.000 0.232 59 R C 3.149 179.439 176.300 -0.017 0.000 1.131 59 R CA 1.672 57.761 56.100 -0.020 0.000 0.955 59 R CB -1.296 28.991 30.300 -0.021 0.000 0.851 59 R HN 0.512 nan 8.270 nan 0.000 0.432 60 Q N 0.611 120.402 119.800 -0.016 0.000 2.077 60 Q HA -0.152 4.209 4.340 0.034 0.000 0.206 60 Q C 1.967 177.959 176.000 -0.013 0.000 0.989 60 Q CA 2.431 58.225 55.803 -0.014 0.000 0.853 60 Q CB -1.548 27.181 28.738 -0.014 0.000 0.907 60 Q HN 0.687 nan 8.270 nan 0.000 0.418 61 T N -4.413 110.132 114.554 -0.014 0.000 3.118 61 T HA 0.376 4.746 4.350 0.034 0.000 0.260 61 T C 1.724 176.417 174.700 -0.012 0.000 1.139 61 T CA 1.037 63.129 62.100 -0.014 0.000 1.085 61 T CB -0.041 68.817 68.868 -0.016 0.000 0.934 61 T HN 1.745 nan 8.240 nan 0.000 0.518 62 G N 1.803 110.596 108.800 -0.012 0.000 2.148 62 G HA2 -0.312 3.668 3.960 0.034 0.000 0.254 62 G HA3 -0.312 3.668 3.960 0.034 0.000 0.254 62 G C 0.976 175.872 174.900 -0.007 0.000 0.981 62 G CA 0.352 45.446 45.100 -0.010 0.000 0.670 62 G HN 0.552 nan 8.290 nan 0.000 0.528 63 R N -1.300 119.196 120.500 -0.008 0.000 2.246 63 R HA 0.332 4.692 4.340 0.034 0.000 0.199 63 R C 0.729 177.029 176.300 -0.001 0.000 0.984 63 R CA 0.523 56.622 56.100 -0.002 0.000 1.015 63 R CB 0.244 30.543 30.300 -0.003 0.000 0.930 63 R HN 0.426 nan 8.270 nan 0.000 0.475 64 L N 0.414 121.631 121.223 -0.010 0.000 2.365 64 L HA 0.407 4.767 4.340 0.034 0.000 0.273 64 L C -0.756 176.102 176.870 -0.020 0.000 1.000 64 L CA -0.357 54.473 54.840 -0.017 0.000 0.819 64 L CB 2.084 44.127 42.059 -0.026 0.000 1.284 64 L HN 0.027 nan 8.230 nan 0.000 0.418 65 S N 2.121 117.807 115.700 -0.024 0.000 2.570 65 S HA 0.948 5.438 4.470 0.034 0.000 0.270 65 S C -0.677 173.901 174.600 -0.037 0.000 1.149 65 S CA -0.249 57.934 58.200 -0.027 0.000 0.837 65 S CB 1.260 64.447 63.200 -0.022 0.000 1.124 65 S HN 1.053 nan 8.310 nan 0.000 0.465 66 G N -0.335 108.441 108.800 -0.039 0.000 2.482 66 G HA2 0.734 4.714 3.960 0.034 0.000 0.317 66 G HA3 0.734 4.714 3.960 0.034 0.000 0.317 66 G C -1.020 173.853 174.900 -0.045 0.000 1.241 66 G CA -0.632 44.440 45.100 -0.048 0.000 0.967 66 G HN 0.981 nan 8.290 nan 0.000 0.482 67 T N -1.555 112.967 114.554 -0.054 0.000 2.840 67 T HA 0.499 4.869 4.350 0.034 0.000 0.317 67 T C 1.057 175.737 174.700 -0.033 0.000 1.401 67 T CA 0.391 62.465 62.100 -0.042 0.000 1.028 67 T CB 1.418 70.259 68.868 -0.046 0.000 1.317 67 T HN 0.880 nan 8.240 nan 0.000 0.495 68 T N -0.794 113.757 114.554 -0.005 0.000 3.060 68 T HA 0.211 4.582 4.350 0.034 0.000 0.249 68 T C 0.512 175.251 174.700 0.064 0.000 1.079 68 T CA 0.053 62.179 62.100 0.043 0.000 1.013 68 T CB -0.034 68.865 68.868 0.051 0.000 0.975 68 T HN 0.477 nan 8.240 nan 0.000 0.518 69 D N 1.880 122.271 120.400 -0.015 0.000 2.508 69 D HA 0.130 4.790 4.640 0.034 0.000 0.224 69 D C 0.880 177.130 176.300 -0.084 0.000 1.171 69 D CA -0.951 52.987 54.000 -0.103 0.000 1.006 69 D CB -0.216 40.520 40.800 -0.108 0.000 1.073 69 D HN 0.442 nan 8.370 nan 0.000 0.513 70 F N 2.086 122.068 119.950 0.054 0.000 2.216 70 F HA -0.020 4.527 4.527 0.032 0.000 0.300 70 F C 1.858 177.741 175.800 0.138 0.000 1.085 70 F CA 0.556 58.639 58.000 0.140 0.000 1.326 70 F CB -0.383 38.814 39.000 0.328 0.000 1.027 70 F HN 0.046 nan 8.300 nan 0.000 0.497 71 K N 0.860 121.064 120.400 -0.327 0.000 2.026 71 K HA -0.198 4.143 4.320 0.034 0.000 0.208 71 K C 2.145 178.712 176.600 -0.055 0.000 1.048 71 K CA 1.854 58.053 56.287 -0.145 0.000 0.929 71 K CB -0.277 32.046 32.500 -0.295 0.000 0.713 71 K HN 0.231 nan 8.250 nan 0.000 0.439 72 K N 0.906 121.252 120.400 -0.090 0.000 2.057 72 K HA -0.101 4.240 4.320 0.034 0.000 0.207 72 K C 1.938 178.537 176.600 -0.002 0.000 1.049 72 K CA 1.292 57.552 56.287 -0.045 0.000 0.931 72 K CB -0.164 32.300 32.500 -0.060 0.000 0.714 72 K HN 0.147 nan 8.250 nan 0.000 0.440 73 A N 0.287 123.114 122.820 0.012 0.000 1.908 73 A HA -0.138 4.202 4.320 0.034 0.000 0.218 73 A C 2.279 179.923 177.584 0.100 0.000 1.181 73 A CA 1.937 53.993 52.037 0.032 0.000 0.627 73 A CB -0.808 18.174 19.000 -0.031 0.000 0.818 73 A HN 0.162 nan 8.150 nan 0.000 0.445 74 V N -0.219 119.769 119.914 0.124 0.000 2.358 74 V HA -0.235 3.905 4.120 0.034 0.000 0.246 74 V C 3.097 179.192 176.094 0.001 0.000 1.047 74 V CA 2.000 64.324 62.300 0.039 0.000 1.035 74 V CB -1.123 30.649 31.823 -0.083 0.000 0.658 74 V HN 0.658 nan 8.190 nan 0.000 0.452 75 L N -0.866 120.361 121.223 0.007 0.000 2.083 75 L HA -0.153 4.207 4.340 0.034 0.000 0.209 75 L C 1.886 178.788 176.870 0.054 0.000 1.083 75 L CA 2.701 57.553 54.840 0.019 0.000 0.752 75 L CB -1.259 40.803 42.059 0.004 0.000 0.899 75 L HN 0.413 nan 8.230 nan 0.000 0.433 76 D N -0.432 120.003 120.400 0.059 0.000 2.358 76 D HA 0.281 4.942 4.640 0.034 0.000 0.224 76 D C 0.587 176.942 176.300 0.091 0.000 1.123 76 D CA 0.907 54.943 54.000 0.061 0.000 0.833 76 D CB 0.201 41.023 40.800 0.037 0.000 0.946 76 D HN 0.780 nan 8.370 nan 0.000 0.505 77 S N -1.323 114.466 115.700 0.148 0.000 2.651 77 S HA 0.410 4.900 4.470 0.034 0.000 0.279 77 S C 0.005 174.734 174.600 0.215 0.000 1.148 77 S CA -0.801 57.502 58.200 0.172 0.000 0.837 77 S CB 2.552 65.868 63.200 0.194 0.000 1.138 77 S HN -0.228 nan 8.310 nan 0.000 0.478 78 D N -0.184 120.269 120.400 0.089 0.000 2.423 78 D HA 0.244 4.905 4.640 0.034 0.000 0.208 78 D C 0.002 176.104 176.300 -0.330 0.000 1.068 78 D CA 0.558 54.538 54.000 -0.032 0.000 0.860 78 D CB 1.231 42.027 40.800 -0.006 0.000 0.992 78 D HN 0.325 nan 8.370 nan 0.000 0.504 79 V N 0.348 120.111 119.914 -0.251 0.000 2.808 79 V HA 0.436 4.577 4.120 0.034 0.000 0.308 79 V C -1.402 174.612 176.094 -0.133 0.000 1.099 79 V CA -0.419 61.667 62.300 -0.358 0.000 0.920 79 V CB 2.302 33.949 31.823 -0.294 0.000 1.014 79 V HN -0.146 nan 8.190 nan 0.000 0.425 80 S N 6.181 121.824 115.700 -0.094 0.000 2.478 80 S HA 0.682 5.173 4.470 0.034 0.000 0.312 80 S C -0.926 173.685 174.600 0.019 0.000 1.094 80 S CA -0.226 58.090 58.200 0.192 0.000 1.081 80 S CB 1.084 64.536 63.200 0.421 0.000 1.007 80 S HN 0.543 nan 8.310 nan 0.000 0.475 81 F N 2.443 122.504 119.950 0.186 0.000 2.404 81 F HA 0.480 5.028 4.527 0.034 0.000 0.345 81 F C 0.401 176.313 175.800 0.187 0.000 1.110 81 F CA -0.667 57.416 58.000 0.139 0.000 1.130 81 F CB 0.703 39.767 39.000 0.107 0.000 1.129 81 F HN 0.366 nan 8.300 nan 0.000 0.500 82 I N 3.603 124.337 120.570 0.273 0.000 2.304 82 I HA 0.172 4.363 4.170 0.034 0.000 0.291 82 I C -0.414 175.816 176.117 0.189 0.000 1.018 82 I CA -0.045 61.373 61.300 0.197 0.000 1.260 82 I CB 0.829 38.867 38.000 0.064 0.000 1.390 82 I HN 0.664 nan 8.210 nan 0.000 0.475 83 C N 6.014 125.423 119.300 0.182 0.000 2.994 83 C HA 0.206 4.687 4.460 0.034 0.000 0.250 83 C C 0.674 175.713 174.990 0.082 0.000 1.814 83 C CA -0.595 58.494 59.018 0.119 0.000 1.730 83 C CB -0.850 26.954 27.740 0.105 0.000 3.258 83 C HN 0.628 nan 8.230 nan 0.000 0.472 84 V N 0.257 120.221 119.914 0.084 0.000 3.133 84 V HA 0.807 4.947 4.120 0.034 0.000 0.305 84 V C 0.864 176.958 176.094 0.000 0.000 1.084 84 V CA 0.201 62.520 62.300 0.031 0.000 1.089 84 V CB 0.102 31.968 31.823 0.072 0.000 1.073 84 V HN 0.439 nan 8.190 nan 0.000 0.477 85 G N 1.089 109.819 108.800 -0.118 0.000 2.491 85 G HA2 0.453 4.434 3.960 0.034 0.000 0.238 85 G HA3 0.453 4.434 3.960 0.034 0.000 0.238 85 G C 0.332 175.292 174.900 0.099 0.000 1.277 85 G CA 0.310 45.365 45.100 -0.075 0.000 0.851 85 G HN 1.705 nan 8.290 nan 0.000 0.573 86 T N 0.206 114.822 114.554 0.103 0.000 3.585 86 T HA 0.465 4.836 4.350 0.034 0.000 0.252 86 T C -1.948 172.827 174.700 0.126 0.000 1.382 86 T CA -1.192 60.993 62.100 0.141 0.000 1.584 86 T CB 1.253 70.189 68.868 0.112 0.000 0.892 86 T HN 0.476 nan 8.240 nan 0.000 0.671 87 P HA 0.368 nan 4.420 nan 0.000 0.275 87 P C -0.123 177.239 177.300 0.104 0.000 1.266 87 P CA -0.332 62.838 63.100 0.117 0.000 0.793 87 P CB 0.754 32.541 31.700 0.144 0.000 1.074 88 S N -0.143 115.606 115.700 0.082 0.000 2.576 88 S HA 0.146 4.636 4.470 0.034 0.000 0.276 88 S C 0.552 175.187 174.600 0.058 0.000 1.339 88 S CA -0.502 57.739 58.200 0.068 0.000 1.039 88 S CB 0.271 63.505 63.200 0.056 0.000 0.902 88 S HN 0.266 nan 8.310 nan 0.000 0.516 89 K N 1.491 121.918 120.400 0.044 0.000 2.118 89 K HA 0.194 4.535 4.320 0.034 0.000 0.240 89 K C 1.225 177.842 176.600 0.027 0.000 1.035 89 K CA -0.581 55.724 56.287 0.029 0.000 0.899 89 K CB 0.334 32.845 32.500 0.018 0.000 1.085 89 K HN 0.491 nan 8.250 nan 0.000 0.498 90 K N 1.088 121.500 120.400 0.020 0.000 2.152 90 K HA -0.166 4.174 4.320 0.034 0.000 0.206 90 K C 1.294 177.905 176.600 0.017 0.000 1.048 90 K CA 1.623 57.921 56.287 0.019 0.000 0.933 90 K CB -0.206 32.302 32.500 0.014 0.000 0.721 90 K HN 0.534 nan 8.250 nan 0.000 0.447 91 N N -0.223 118.487 118.700 0.016 0.000 2.398 91 N HA -0.020 4.741 4.740 0.034 0.000 0.188 91 N C 1.060 176.581 175.510 0.018 0.000 1.122 91 N CA 1.018 54.077 53.050 0.014 0.000 0.866 91 N CB 0.475 38.968 38.487 0.010 0.000 0.970 91 N HN 0.265 nan 8.380 nan 0.000 0.462 92 G N -0.603 108.212 108.800 0.025 0.000 2.217 92 G HA2 -0.295 3.685 3.960 0.034 0.000 0.246 92 G HA3 -0.295 3.685 3.960 0.034 0.000 0.246 92 G C -0.226 174.695 174.900 0.036 0.000 0.990 92 G CA 0.229 45.348 45.100 0.032 0.000 0.627 92 G HN 0.622 nan 8.290 nan 0.000 0.522 93 D N 0.061 120.477 120.400 0.028 0.000 2.360 93 D HA 0.423 5.083 4.640 0.034 0.000 0.242 93 D C 0.844 177.169 176.300 0.043 0.000 1.184 93 D CA -0.575 53.440 54.000 0.026 0.000 0.930 93 D CB 0.668 41.476 40.800 0.013 0.000 1.161 93 D HN 0.406 nan 8.370 nan 0.000 0.447 94 L N 2.232 123.483 121.223 0.048 0.000 2.462 94 L HA 0.148 4.508 4.340 0.034 0.000 0.272 94 L C -0.290 176.614 176.870 0.056 0.000 1.166 94 L CA 0.130 55.015 54.840 0.074 0.000 0.880 94 L CB 0.427 42.537 42.059 0.086 0.000 1.142 94 L HN 0.215 nan 8.230 nan 0.000 0.473 95 D N 4.633 125.073 120.400 0.067 0.000 2.339 95 D HA 0.086 4.747 4.640 0.034 0.000 0.241 95 D C 0.496 176.827 176.300 0.051 0.000 1.183 95 D CA -0.255 53.771 54.000 0.044 0.000 0.859 95 D CB 0.922 41.752 40.800 0.050 0.000 1.067 95 D HN 0.500 nan 8.370 nan 0.000 0.484 96 L N 4.005 125.240 121.223 0.019 0.000 2.612 96 L HA 0.232 4.593 4.340 0.034 0.000 0.230 96 L C 2.246 179.104 176.870 -0.019 0.000 1.140 96 L CA 0.361 55.213 54.840 0.020 0.000 0.896 96 L CB -0.566 41.499 42.059 0.010 0.000 1.065 96 L HN 0.590 nan 8.230 nan 0.000 0.447 97 G N -0.800 107.941 108.800 -0.097 0.000 2.476 97 G HA2 -0.333 3.648 3.960 0.034 0.000 0.218 97 G HA3 -0.333 3.648 3.960 0.034 0.000 0.218 97 G C 1.415 176.193 174.900 -0.203 0.000 1.164 97 G CA 0.922 45.894 45.100 -0.213 0.000 0.768 97 G HN 0.353 nan 8.290 nan 0.000 0.560 98 Y N 0.799 121.105 120.300 0.010 0.000 2.263 98 Y HA 0.020 4.596 4.550 0.043 0.000 0.292 98 Y C 2.669 178.565 175.900 -0.007 0.000 1.130 98 Y CA 0.926 59.031 58.100 0.009 0.000 1.179 98 Y CB -0.573 37.903 38.460 0.026 0.000 0.998 98 Y HN 0.353 nan 8.280 nan 0.000 0.532 99 I N -0.370 120.285 120.570 0.141 0.000 2.315 99 I HA -0.194 3.997 4.170 0.034 0.000 0.248 99 I C 1.873 177.989 176.117 -0.003 0.000 1.117 99 I CA 1.711 63.047 61.300 0.059 0.000 1.404 99 I CB -0.471 37.561 38.000 0.053 0.000 1.071 99 I HN 0.107 nan 8.210 nan 0.000 0.419 100 E N 0.802 120.995 120.200 -0.012 0.000 2.058 100 E HA -0.246 4.125 4.350 0.034 0.000 0.194 100 E C 2.293 178.859 176.600 -0.057 0.000 0.997 100 E CA 2.228 58.603 56.400 -0.041 0.000 0.801 100 E CB -0.391 29.284 29.700 -0.041 0.000 0.746 100 E HN 0.784 nan 8.360 nan 0.000 0.450 101 T N -0.937 113.591 114.554 -0.043 0.000 2.867 101 T HA -0.092 4.279 4.350 0.034 0.000 0.268 101 T C 2.022 176.653 174.700 -0.115 0.000 1.057 101 T CA 1.063 63.129 62.100 -0.056 0.000 1.136 101 T CB -0.288 68.564 68.868 -0.027 0.000 0.874 101 T HN -0.032 nan 8.240 nan 0.000 0.466 102 V N 0.733 120.583 119.914 -0.107 0.000 2.453 102 V HA -0.100 4.041 4.120 0.034 0.000 0.247 102 V C 3.129 179.043 176.094 -0.299 0.000 1.048 102 V CA 1.415 63.586 62.300 -0.214 0.000 1.049 102 V CB -0.857 30.864 31.823 -0.170 0.000 0.672 102 V HN 0.669 nan 8.190 nan 0.000 0.457 103 C N -0.246 118.926 119.300 -0.212 0.000 2.429 103 C HA -0.132 4.348 4.460 0.034 0.000 0.277 103 C C 2.890 177.725 174.990 -0.258 0.000 1.262 103 C CA 0.889 59.772 59.018 -0.225 0.000 1.733 103 C CB -1.132 26.517 27.740 -0.152 0.000 2.010 103 C HN 0.501 nan 8.230 nan 0.000 0.483 104 R N 0.667 121.039 120.500 -0.213 0.000 2.075 104 R HA -0.118 4.242 4.340 0.034 0.000 0.232 104 R C 2.130 178.326 176.300 -0.173 0.000 1.126 104 R CA 1.379 57.340 56.100 -0.233 0.000 0.963 104 R CB -0.330 29.933 30.300 -0.061 0.000 0.858 104 R HN 0.665 nan 8.270 nan 0.000 0.435 105 E N 0.603 120.686 120.200 -0.195 0.000 2.051 105 E HA -0.188 4.183 4.350 0.034 0.000 0.192 105 E C 2.046 178.577 176.600 -0.115 0.000 0.991 105 E CA 1.200 57.406 56.400 -0.323 0.000 0.799 105 E CB -0.135 28.983 29.700 -0.970 0.000 0.748 105 E HN 0.306 nan 8.360 nan 0.000 0.449 106 I N 0.926 121.337 120.570 -0.265 0.000 2.226 106 I HA -0.192 3.998 4.170 0.034 0.000 0.245 106 I C 2.531 178.513 176.117 -0.225 0.000 1.100 106 I CA 1.118 62.272 61.300 -0.242 0.000 1.374 106 I CB -0.515 37.247 38.000 -0.396 0.000 1.057 106 I HN 0.184 nan 8.210 nan 0.000 0.413 107 G N 0.720 109.332 108.800 -0.313 0.000 2.446 107 G HA2 -0.255 3.726 3.960 0.034 0.000 0.217 107 G HA3 -0.255 3.726 3.960 0.034 0.000 0.217 107 G C 1.442 176.172 174.900 -0.282 0.000 1.168 107 G CA 0.611 45.475 45.100 -0.393 0.000 0.771 107 G HN 0.221 nan 8.290 nan 0.000 0.551 108 F N 1.674 121.597 119.950 -0.046 0.000 2.186 108 F HA 0.142 4.689 4.527 0.033 0.000 0.299 108 F C 2.964 178.784 175.800 0.033 0.000 1.090 108 F CA 0.601 58.613 58.000 0.019 0.000 1.307 108 F CB -0.477 38.576 39.000 0.087 0.000 1.019 108 F HN 0.246 nan 8.300 nan 0.000 0.489 109 A N 0.477 123.429 122.820 0.219 0.000 1.930 109 A HA -0.106 4.235 4.320 0.034 0.000 0.217 109 A C 2.211 179.792 177.584 -0.005 0.000 1.175 109 A CA 1.505 53.616 52.037 0.122 0.000 0.627 109 A CB -1.143 17.954 19.000 0.161 0.000 0.815 109 A HN 0.516 nan 8.150 nan 0.000 0.443 110 I N -2.441 118.081 120.570 -0.080 0.000 2.761 110 I HA -0.059 4.132 4.170 0.034 0.000 0.261 110 I C 2.157 178.255 176.117 -0.032 0.000 1.198 110 I CA 1.420 62.657 61.300 -0.105 0.000 1.482 110 I CB -0.301 37.594 38.000 -0.175 0.000 1.100 110 I HN 0.288 nan 8.210 nan 0.000 0.445 111 R N 1.611 122.108 120.500 -0.006 0.000 2.120 111 R HA -0.108 4.253 4.340 0.034 0.000 0.234 111 R C 1.475 177.798 176.300 0.039 0.000 1.123 111 R CA 1.598 57.716 56.100 0.031 0.000 0.975 111 R CB -0.080 30.265 30.300 0.074 0.000 0.866 111 R HN 0.573 nan 8.270 nan 0.000 0.446 112 E N 0.076 120.298 120.200 0.037 0.000 2.445 112 E HA 0.012 4.382 4.350 0.034 0.000 0.189 112 E C -0.238 176.372 176.600 0.016 0.000 1.069 112 E CA 0.161 56.577 56.400 0.028 0.000 0.871 112 E CB 0.443 30.158 29.700 0.025 0.000 0.991 112 E HN 0.077 nan 8.360 nan 0.000 0.481 113 K N 1.000 121.410 120.400 0.016 0.000 2.471 113 K HA 0.151 4.492 4.320 0.034 0.000 0.252 113 K C 0.731 177.354 176.600 0.038 0.000 0.938 113 K CA -0.149 56.151 56.287 0.021 0.000 0.796 113 K CB 1.414 33.919 32.500 0.007 0.000 1.161 113 K HN -0.040 nan 8.250 nan 0.000 0.425 114 S N 1.473 117.197 115.700 0.040 0.000 2.377 114 S HA -0.040 4.450 4.470 0.034 0.000 0.223 114 S C 0.899 175.533 174.600 0.056 0.000 1.030 114 S CA 0.536 58.763 58.200 0.044 0.000 0.970 114 S CB -0.317 62.904 63.200 0.035 0.000 0.830 114 S HN 0.701 nan 8.310 nan 0.000 0.473 115 E N 1.972 122.208 120.200 0.061 0.000 2.398 115 E HA 0.325 4.696 4.350 0.034 0.000 0.263 115 E C -0.037 176.624 176.600 0.101 0.000 1.046 115 E CA -0.648 55.794 56.400 0.071 0.000 0.908 115 E CB -0.086 29.656 29.700 0.070 0.000 0.963 115 E HN 0.597 nan 8.360 nan 0.000 0.431 116 R N 1.084 121.640 120.500 0.093 0.000 2.421 116 R HA 0.223 4.584 4.340 0.034 0.000 0.305 116 R C -0.360 176.027 176.300 0.145 0.000 1.039 116 R CA 0.121 56.290 56.100 0.115 0.000 1.003 116 R CB -0.125 30.219 30.300 0.072 0.000 0.959 116 R HN 0.816 nan 8.270 nan 0.000 0.427 117 H N 1.294 120.414 119.070 0.084 0.000 2.544 117 H HA 0.437 5.013 4.556 0.033 0.000 0.342 117 H C -0.904 174.476 175.328 0.087 0.000 1.185 117 H CA -0.093 55.995 56.048 0.067 0.000 1.264 117 H CB 1.806 31.594 29.762 0.045 0.000 1.607 117 H HN 0.541 nan 8.280 nan 0.000 0.550 118 T N 2.710 117.016 114.554 -0.414 0.000 2.881 118 T HA 0.421 4.792 4.350 0.034 0.000 0.290 118 T C -1.171 173.403 174.700 -0.210 0.000 1.000 118 T CA -0.688 61.293 62.100 -0.200 0.000 0.978 118 T CB 1.020 69.757 68.868 -0.217 0.000 0.997 118 T HN 0.326 nan 8.240 nan 0.000 0.443 119 V N 3.672 123.565 119.914 -0.035 0.000 2.448 119 V HA 0.626 4.766 4.120 0.034 0.000 0.295 119 V C -0.499 175.542 176.094 -0.088 0.000 1.025 119 V CA -0.704 61.570 62.300 -0.043 0.000 0.859 119 V CB 1.801 33.637 31.823 0.021 0.000 0.988 119 V HN 0.707 nan 8.190 nan 0.000 0.431 120 V N 5.376 125.185 119.914 -0.174 0.000 2.483 120 V HA 0.398 4.539 4.120 0.034 0.000 0.297 120 V C -0.247 175.840 176.094 -0.012 0.000 1.027 120 V CA -0.676 61.532 62.300 -0.155 0.000 0.855 120 V CB 2.181 33.752 31.823 -0.420 0.000 0.995 120 V HN 0.611 nan 8.190 nan 0.000 0.424 121 V N 6.495 126.433 119.914 0.040 0.000 2.389 121 V HA 0.353 4.494 4.120 0.034 0.000 0.264 121 V C 1.189 177.349 176.094 0.110 0.000 1.049 121 V CA -0.216 62.129 62.300 0.075 0.000 0.932 121 V CB 0.796 32.649 31.823 0.050 0.000 1.011 121 V HN 0.823 nan 8.190 nan 0.000 0.475 122 R N 1.659 122.251 120.500 0.153 0.000 2.206 122 R HA 0.139 4.499 4.340 0.034 0.000 0.198 122 R C 0.860 177.179 176.300 0.030 0.000 0.986 122 R CA 0.018 56.185 56.100 0.110 0.000 1.029 122 R CB 0.283 30.676 30.300 0.154 0.000 0.966 122 R HN 0.614 nan 8.270 nan 0.000 0.487 123 S N 1.494 117.225 115.700 0.051 0.000 2.558 123 S HA -0.007 4.483 4.470 0.034 0.000 0.288 123 S C 0.197 174.798 174.600 0.001 0.000 1.318 123 S CA 0.359 58.575 58.200 0.026 0.000 1.056 123 S CB 1.009 64.242 63.200 0.054 0.000 0.853 123 S HN 0.094 nan 8.310 nan 0.000 0.505 124 T N 3.548 118.078 114.554 -0.039 0.000 2.769 124 T HA 0.397 4.767 4.350 0.034 0.000 0.293 124 T C 0.129 174.859 174.700 0.049 0.000 0.931 124 T CA -0.380 61.667 62.100 -0.088 0.000 1.139 124 T CB -0.356 68.367 68.868 -0.242 0.000 0.881 124 T HN 0.537 nan 8.240 nan 0.000 0.532 125 V N 2.520 122.526 119.914 0.153 0.000 2.876 125 V HA 0.644 4.784 4.120 0.034 0.000 0.312 125 V C -0.207 176.108 176.094 0.369 0.000 1.085 125 V CA -1.463 60.978 62.300 0.236 0.000 0.945 125 V CB 1.417 33.316 31.823 0.127 0.000 1.017 125 V HN 0.700 nan 8.190 nan 0.000 0.428 126 L N 2.873 124.231 121.223 0.225 0.000 2.483 126 L HA 0.337 4.698 4.340 0.034 0.000 0.275 126 L C -2.067 174.821 176.870 0.028 0.000 1.220 126 L CA -1.265 53.569 54.840 -0.009 0.000 0.833 126 L CB 0.442 42.409 42.059 -0.152 0.000 1.102 126 L HN 0.461 nan 8.230 nan 0.000 0.490 127 P HA 0.013 nan 4.420 nan 0.000 0.261 127 P C 0.643 177.945 177.300 0.004 0.000 1.183 127 P CA 0.975 64.084 63.100 0.015 0.000 0.761 127 P CB 0.627 32.325 31.700 -0.002 0.000 0.785 128 G N 2.302 111.113 108.800 0.019 0.000 2.238 128 G HA2 -0.269 3.711 3.960 0.034 0.000 0.217 128 G HA3 -0.269 3.711 3.960 0.034 0.000 0.217 128 G C 1.233 176.144 174.900 0.018 0.000 0.996 128 G CA 0.404 45.512 45.100 0.013 0.000 0.632 128 G HN 0.428 nan 8.290 nan 0.000 0.503 129 T N 1.041 115.612 114.554 0.027 0.000 2.746 129 T HA -0.045 4.325 4.350 0.034 0.000 0.267 129 T C 2.489 177.206 174.700 0.029 0.000 1.039 129 T CA 1.902 64.020 62.100 0.031 0.000 1.142 129 T CB -0.238 68.659 68.868 0.049 0.000 0.866 129 T HN 0.285 nan 8.240 nan 0.000 0.444 130 V N 2.287 122.222 119.914 0.035 0.000 2.295 130 V HA -0.205 3.935 4.120 0.034 0.000 0.246 130 V C 2.970 179.081 176.094 0.029 0.000 1.049 130 V CA 2.282 64.602 62.300 0.034 0.000 1.024 130 V CB -1.440 30.406 31.823 0.038 0.000 0.648 130 V HN 0.750 nan 8.190 nan 0.000 0.447 131 N N 0.201 118.914 118.700 0.022 0.000 2.188 131 N HA -0.184 4.577 4.740 0.034 0.000 0.184 131 N C 1.583 177.101 175.510 0.013 0.000 1.018 131 N CA 1.720 54.779 53.050 0.015 0.000 0.858 131 N CB -0.547 37.947 38.487 0.011 0.000 0.989 131 N HN 0.629 nan 8.380 nan 0.000 0.426 132 N N -0.839 117.868 118.700 0.011 0.000 2.325 132 N HA 0.129 4.890 4.740 0.034 0.000 0.182 132 N C 1.021 176.533 175.510 0.004 0.000 1.088 132 N CA 0.778 53.832 53.050 0.006 0.000 0.879 132 N CB 1.101 39.591 38.487 0.004 0.000 0.983 132 N HN 0.442 nan 8.380 nan 0.000 0.471 133 V N -0.746 119.173 119.914 0.007 0.000 3.161 133 V HA 0.079 4.220 4.120 0.034 0.000 0.221 133 V C 2.125 178.216 176.094 -0.004 0.000 1.296 133 V CA 0.212 62.512 62.300 -0.000 0.000 1.306 133 V CB -0.078 31.746 31.823 0.002 0.000 1.171 133 V HN -0.172 nan 8.190 nan 0.000 0.513 134 V N 0.812 120.729 119.914 0.005 0.000 2.255 134 V HA -0.263 3.878 4.120 0.034 0.000 0.247 134 V C 2.254 178.361 176.094 0.022 0.000 1.051 134 V CA 2.567 64.869 62.300 0.002 0.000 1.018 134 V CB -0.461 31.372 31.823 0.017 0.000 0.641 134 V HN 0.412 nan 8.190 nan 0.000 0.445 135 I N -0.027 120.576 120.570 0.056 0.000 2.142 135 I HA -0.156 4.035 4.170 0.034 0.000 0.240 135 I C -0.038 176.127 176.117 0.081 0.000 1.078 135 I CA 1.778 63.143 61.300 0.108 0.000 1.343 135 I CB -1.576 36.469 38.000 0.075 0.000 1.046 135 I HN 0.357 nan 8.210 nan 0.000 0.405 136 P HA -0.176 nan 4.420 nan 0.000 0.216 136 P C 1.956 179.245 177.300 -0.019 0.000 1.153 136 P CA 1.573 64.679 63.100 0.011 0.000 0.858 136 P CB -0.003 31.697 31.700 0.000 0.000 0.789 137 L N -1.584 119.613 121.223 -0.043 0.000 2.056 137 L HA -0.135 4.226 4.340 0.034 0.000 0.207 137 L C 2.474 179.246 176.870 -0.162 0.000 1.078 137 L CA 1.312 56.093 54.840 -0.098 0.000 0.749 137 L CB -0.740 41.260 42.059 -0.100 0.000 0.901 137 L HN -0.077 nan 8.230 nan 0.000 0.433 138 I N -0.426 120.054 120.570 -0.149 0.000 2.252 138 I HA -0.254 3.936 4.170 0.034 0.000 0.245 138 I C 2.454 178.442 176.117 -0.215 0.000 1.102 138 I CA 1.261 62.395 61.300 -0.276 0.000 1.385 138 I CB -0.268 37.498 38.000 -0.390 0.000 1.064 138 I HN 0.295 nan 8.210 nan 0.000 0.414 139 E N 0.821 121.021 120.200 0.001 0.000 2.051 139 E HA -0.232 4.139 4.350 0.034 0.000 0.192 139 E C 1.751 178.337 176.600 -0.024 0.000 0.991 139 E CA 1.444 57.895 56.400 0.084 0.000 0.799 139 E CB -0.090 29.688 29.700 0.129 0.000 0.748 139 E HN 0.436 nan 8.360 nan 0.000 0.449 140 D N 0.146 120.508 120.400 -0.062 0.000 2.104 140 D HA -0.152 4.509 4.640 0.034 0.000 0.194 140 D C 1.941 178.147 176.300 -0.156 0.000 0.994 140 D CA 0.974 54.925 54.000 -0.082 0.000 0.830 140 D CB -0.405 40.348 40.800 -0.078 0.000 0.959 140 D HN 0.222 nan 8.370 nan 0.000 0.452 141 C N 0.252 119.363 119.300 -0.315 0.000 2.485 141 C HA 0.032 4.513 4.460 0.034 0.000 0.277 141 C C 2.774 177.507 174.990 -0.428 0.000 1.376 141 C CA 0.902 59.544 59.018 -0.626 0.000 1.759 141 C CB -0.786 26.247 27.740 -1.179 0.000 1.970 141 C HN 0.408 nan 8.230 nan 0.000 0.509 142 S N -0.172 115.369 115.700 -0.265 0.000 2.470 142 S HA 0.284 4.774 4.470 0.034 0.000 0.222 142 S C 1.662 176.241 174.600 -0.035 0.000 1.024 142 S CA 1.107 59.222 58.200 -0.141 0.000 0.931 142 S CB -0.379 62.714 63.200 -0.178 0.000 0.791 142 S HN 0.989 nan 8.310 nan 0.000 0.513 143 G N 1.451 110.239 108.800 -0.021 0.000 2.168 143 G HA2 -0.259 3.722 3.960 0.034 0.000 0.257 143 G HA3 -0.259 3.722 3.960 0.034 0.000 0.257 143 G C -0.067 174.866 174.900 0.054 0.000 0.997 143 G CA 0.696 45.808 45.100 0.020 0.000 0.708 143 G HN 0.633 nan 8.290 nan 0.000 0.520 144 K N -0.524 119.936 120.400 0.099 0.000 2.313 144 K HA 0.801 5.142 4.320 0.034 0.000 0.235 144 K C 0.084 176.826 176.600 0.237 0.000 1.035 144 K CA -0.236 56.151 56.287 0.166 0.000 0.868 144 K CB 1.318 33.951 32.500 0.222 0.000 1.232 144 K HN 0.345 nan 8.250 nan 0.000 0.459 145 K N 0.555 121.027 120.400 0.120 0.000 2.206 145 K HA 0.601 4.941 4.320 0.034 0.000 0.264 145 K C -0.334 175.988 176.600 -0.463 0.000 0.967 145 K CA -0.573 55.686 56.287 -0.046 0.000 0.844 145 K CB 1.328 33.788 32.500 -0.067 0.000 1.099 145 K HN 0.730 nan 8.250 nan 0.000 0.441 146 A N 0.798 123.237 122.820 -0.636 0.000 2.540 146 A HA 0.523 4.864 4.320 0.034 0.000 0.239 146 A C 1.790 178.990 177.584 -0.641 0.000 1.061 146 A CA 1.254 52.615 52.037 -1.127 0.000 0.758 146 A CB -0.775 17.950 19.000 -0.458 0.000 0.991 146 A HN 2.480 nan 8.150 nan 0.000 0.502 147 G N 1.094 109.517 108.800 -0.629 0.000 2.900 147 G HA2 -0.332 3.649 3.960 0.034 0.000 0.223 147 G HA3 -0.332 3.649 3.960 0.034 0.000 0.223 147 G C 1.185 175.946 174.900 -0.231 0.000 1.293 147 G CA 0.922 45.839 45.100 -0.305 0.000 0.792 147 G HN 1.319 nan 8.290 nan 0.000 0.527 148 V N 1.336 121.114 119.914 -0.227 0.000 2.229 148 V HA -0.034 4.106 4.120 0.034 0.000 0.243 148 V C 2.401 178.434 176.094 -0.102 0.000 1.042 148 V CA 2.754 64.974 62.300 -0.133 0.000 1.000 148 V CB -0.529 31.233 31.823 -0.102 0.000 0.637 148 V HN 0.488 nan 8.190 nan 0.000 0.446 149 D N -0.518 119.814 120.400 -0.113 0.000 2.213 149 D HA 0.097 4.758 4.640 0.034 0.000 0.205 149 D C 0.333 176.718 176.300 0.142 0.000 0.961 149 D CA 0.787 54.805 54.000 0.029 0.000 0.853 149 D CB 0.283 41.153 40.800 0.117 0.000 0.967 149 D HN 0.561 nan 8.370 nan 0.000 0.496 150 F N -0.913 119.042 119.950 0.008 0.000 2.588 150 F HA 0.676 5.225 4.527 0.035 0.000 0.310 150 F C 0.155 175.950 175.800 -0.009 0.000 1.082 150 F CA -1.657 56.352 58.000 0.015 0.000 0.929 150 F CB 1.050 40.070 39.000 0.033 0.000 1.254 150 F HN -0.228 nan 8.300 nan 0.000 0.455 151 G N 1.202 110.077 108.800 0.126 0.000 2.467 151 G HA2 0.533 4.514 3.960 0.034 0.000 0.257 151 G HA3 0.533 4.514 3.960 0.034 0.000 0.257 151 G C -1.485 173.470 174.900 0.090 0.000 1.227 151 G CA -0.649 44.462 45.100 0.018 0.000 0.835 151 G HN 0.740 nan 8.290 nan 0.000 0.556 152 V N 0.901 120.821 119.914 0.011 0.000 2.733 152 V HA 0.892 5.033 4.120 0.034 0.000 0.306 152 V C 0.458 176.555 176.094 0.006 0.000 1.084 152 V CA 0.040 62.369 62.300 0.047 0.000 0.905 152 V CB 1.603 33.464 31.823 0.064 0.000 1.010 152 V HN 1.289 nan 8.190 nan 0.000 0.424 153 G N 1.855 110.658 108.800 0.006 0.000 2.649 153 G HA2 0.779 4.760 3.960 0.034 0.000 0.290 153 G HA3 0.779 4.760 3.960 0.034 0.000 0.290 153 G C -0.802 174.111 174.900 0.022 0.000 1.426 153 G CA 0.066 45.172 45.100 0.010 0.000 0.794 153 G HN 0.878 nan 8.290 nan 0.000 0.483 154 T N -1.819 112.758 114.554 0.039 0.000 2.924 154 T HA 0.702 5.073 4.350 0.034 0.000 0.291 154 T C -0.490 174.252 174.700 0.070 0.000 1.045 154 T CA -0.866 61.266 62.100 0.052 0.000 1.015 154 T CB 2.182 71.079 68.868 0.048 0.000 1.103 154 T HN 0.753 nan 8.240 nan 0.000 0.496 155 N N 1.954 120.701 118.700 0.078 0.000 2.824 155 N HA 0.246 5.007 4.740 0.034 0.000 0.224 155 N C -3.134 172.360 175.510 -0.028 0.000 1.418 155 N CA -1.145 51.952 53.050 0.078 0.000 0.743 155 N CB 1.442 40.077 38.487 0.246 0.000 1.395 155 N HN 0.343 nan 8.380 nan 0.000 0.548 156 P HA 0.032 nan 4.420 nan 0.000 0.268 156 P C -0.754 176.183 177.300 -0.605 0.000 1.208 156 P CA 0.404 63.299 63.100 -0.342 0.000 0.777 156 P CB 0.559 32.019 31.700 -0.399 0.000 0.875 157 E N 0.408 120.248 120.200 -0.600 0.000 2.207 157 E HA 0.500 4.871 4.350 0.034 0.000 0.270 157 E C -1.058 175.126 176.600 -0.693 0.000 0.927 157 E CA -0.463 55.616 56.400 -0.534 0.000 0.799 157 E CB 0.558 30.140 29.700 -0.197 0.000 1.172 157 E HN 0.210 nan 8.360 nan 0.000 0.404 158 F N 0.821 120.761 119.950 -0.018 0.000 2.735 158 F HA 0.321 4.870 4.527 0.036 0.000 0.308 158 F C -0.289 175.537 175.800 0.044 0.000 1.112 158 F CA -0.612 57.399 58.000 0.018 0.000 1.235 158 F CB 0.170 39.177 39.000 0.012 0.000 1.027 158 F HN 0.259 nan 8.300 nan 0.000 0.528 159 L N 1.479 122.785 121.223 0.137 0.000 2.456 159 L HA 0.288 4.649 4.340 0.034 0.000 0.272 159 L C 0.460 177.402 176.870 0.120 0.000 1.189 159 L CA -0.013 54.907 54.840 0.132 0.000 0.846 159 L CB 0.396 42.525 42.059 0.118 0.000 1.111 159 L HN 0.078 nan 8.230 nan 0.000 0.475 160 R N 1.999 122.567 120.500 0.112 0.000 2.346 160 R HA 0.304 4.665 4.340 0.034 0.000 0.311 160 R C -0.555 175.794 176.300 0.081 0.000 0.983 160 R CA -0.750 55.402 56.100 0.086 0.000 0.880 160 R CB 1.318 31.659 30.300 0.068 0.000 1.100 160 R HN 0.551 nan 8.270 nan 0.000 0.453 161 E N 1.057 121.296 120.200 0.065 0.000 2.414 161 E HA -0.075 4.296 4.350 0.034 0.000 0.263 161 E C 0.332 176.974 176.600 0.069 0.000 1.000 161 E CA 0.895 57.343 56.400 0.080 0.000 0.914 161 E CB 0.683 30.398 29.700 0.025 0.000 0.948 161 E HN 0.861 nan 8.360 nan 0.000 0.444 162 S N 0.608 116.361 115.700 0.089 0.000 1.895 162 S HA -0.229 4.262 4.470 0.034 0.000 0.245 162 S C 0.768 175.407 174.600 0.065 0.000 1.057 162 S CA 1.320 59.561 58.200 0.070 0.000 1.369 162 S CB -1.764 61.465 63.200 0.049 0.000 1.690 162 S HN 0.768 nan 8.310 nan 0.000 0.555 163 T N -1.803 112.794 114.554 0.073 0.000 3.393 163 T HA 0.823 5.194 4.350 0.034 0.000 0.298 163 T C 1.433 176.194 174.700 0.101 0.000 1.004 163 T CA 0.791 62.939 62.100 0.080 0.000 0.956 163 T CB 0.522 69.433 68.868 0.071 0.000 1.182 163 T HN 1.253 nan 8.240 nan 0.000 0.497 164 A N 1.706 124.587 122.820 0.102 0.000 1.933 164 A HA 0.150 4.491 4.320 0.034 0.000 0.218 164 A C 2.054 179.721 177.584 0.138 0.000 1.175 164 A CA 1.182 53.290 52.037 0.119 0.000 0.628 164 A CB -0.659 18.406 19.000 0.109 0.000 0.814 164 A HN 0.622 nan 8.150 nan 0.000 0.444 165 I N -0.255 120.378 120.570 0.105 0.000 2.286 165 I HA -0.204 3.987 4.170 0.034 0.000 0.245 165 I C 3.108 179.318 176.117 0.155 0.000 1.104 165 I CA 1.518 62.877 61.300 0.098 0.000 1.397 165 I CB -0.339 37.688 38.000 0.044 0.000 1.072 165 I HN 0.418 nan 8.210 nan 0.000 0.417 166 K N 0.309 120.810 120.400 0.168 0.000 2.057 166 K HA -0.227 4.114 4.320 0.034 0.000 0.207 166 K C 1.661 178.423 176.600 0.272 0.000 1.049 166 K CA 2.117 58.556 56.287 0.254 0.000 0.931 166 K CB -1.042 31.583 32.500 0.209 0.000 0.714 166 K HN 0.315 nan 8.250 nan 0.000 0.440 167 D N -1.239 119.283 120.400 0.203 0.000 2.144 167 D HA -0.088 4.573 4.640 0.034 0.000 0.200 167 D C 1.756 178.157 176.300 0.168 0.000 0.978 167 D CA 1.085 55.194 54.000 0.182 0.000 0.833 167 D CB -0.340 40.552 40.800 0.154 0.000 0.961 167 D HN 0.590 nan 8.370 nan 0.000 0.470 168 Y N 1.770 122.105 120.300 0.059 0.000 2.200 168 Y HA -0.168 4.403 4.550 0.034 0.000 0.290 168 Y C 1.624 177.506 175.900 -0.029 0.000 1.137 168 Y CA 1.496 59.611 58.100 0.026 0.000 1.163 168 Y CB 0.034 38.501 38.460 0.012 0.000 0.988 168 Y HN -0.163 nan 8.280 nan 0.000 0.518 169 D N -0.788 119.689 120.400 0.128 0.000 2.183 169 D HA -0.085 4.575 4.640 0.034 0.000 0.203 169 D C -0.192 175.739 176.300 -0.615 0.000 0.969 169 D CA 1.305 55.146 54.000 -0.264 0.000 0.842 169 D CB -0.076 40.440 40.800 -0.473 0.000 0.957 169 D HN 0.273 nan 8.370 nan 0.000 0.484 170 F N 0.772 120.767 119.950 0.075 0.000 2.646 170 F HA 0.280 4.827 4.527 0.034 0.000 0.336 170 F C -2.187 173.626 175.800 0.021 0.000 1.437 170 F CA -1.915 56.109 58.000 0.041 0.000 1.142 170 F CB 1.116 40.140 39.000 0.041 0.000 1.530 170 F HN -0.242 nan 8.300 nan 0.000 0.591 171 P HA 0.272 nan 4.420 nan 0.000 0.276 171 P C -2.213 175.109 177.300 0.036 0.000 1.252 171 P CA -1.311 61.822 63.100 0.055 0.000 0.802 171 P CB 1.437 33.123 31.700 -0.023 0.000 1.035 172 P HA 0.016 nan 4.420 nan 0.000 0.219 172 P C 0.522 177.777 177.300 -0.074 0.000 1.150 172 P CA 1.605 64.676 63.100 -0.048 0.000 0.814 172 P CB -0.035 31.598 31.700 -0.111 0.000 0.787 173 M N -5.864 113.675 119.600 -0.101 0.000 2.853 173 M HA 0.382 4.883 4.480 0.034 0.000 0.273 173 M C -1.834 174.433 176.300 -0.055 0.000 1.128 173 M CA -0.661 54.585 55.300 -0.090 0.000 0.814 173 M CB 1.549 34.070 32.600 -0.131 0.000 1.667 173 M HN -0.513 nan 8.290 nan 0.000 0.519 174 T N 1.812 116.330 114.554 -0.061 0.000 2.771 174 T HA 0.656 5.027 4.350 0.034 0.000 0.281 174 T C -0.788 173.911 174.700 -0.002 0.000 0.982 174 T CA -0.481 61.550 62.100 -0.115 0.000 0.978 174 T CB 1.610 70.323 68.868 -0.259 0.000 0.930 174 T HN 0.461 nan 8.240 nan 0.000 0.447 175 V N 5.254 125.224 119.914 0.093 0.000 2.417 175 V HA 0.551 4.692 4.120 0.034 0.000 0.291 175 V C -0.287 175.843 176.094 0.061 0.000 1.024 175 V CA -0.747 61.625 62.300 0.120 0.000 0.861 175 V CB 1.486 33.473 31.823 0.274 0.000 0.985 175 V HN 0.787 nan 8.190 nan 0.000 0.436 176 I N 3.412 124.019 120.570 0.062 0.000 2.465 176 I HA 0.610 4.800 4.170 0.034 0.000 0.291 176 I C 0.608 176.761 176.117 0.059 0.000 1.014 176 I CA -0.368 60.972 61.300 0.067 0.000 1.093 176 I CB 2.088 40.136 38.000 0.079 0.000 1.267 176 I HN 0.715 nan 8.210 nan 0.000 0.431 177 G N 4.493 113.326 108.800 0.055 0.000 2.335 177 G HA2 0.478 4.458 3.960 0.034 0.000 0.314 177 G HA3 0.478 4.458 3.960 0.034 0.000 0.314 177 G C -0.956 173.966 174.900 0.036 0.000 1.129 177 G CA -0.238 44.889 45.100 0.046 0.000 0.912 177 G HN 0.641 nan 8.290 nan 0.000 0.443 178 E N 2.256 122.472 120.200 0.028 0.000 2.210 178 E HA 0.487 4.858 4.350 0.034 0.000 0.266 178 E C -0.346 176.257 176.600 0.005 0.000 0.883 178 E CA -0.741 55.669 56.400 0.017 0.000 0.761 178 E CB 1.967 31.678 29.700 0.019 0.000 1.156 178 E HN 0.327 nan 8.360 nan 0.000 0.412 179 L N 4.022 125.241 121.223 -0.008 0.000 3.211 179 L HA 0.261 4.621 4.340 0.034 0.000 0.175 179 L C -0.385 176.466 176.870 -0.031 0.000 1.378 179 L CA 0.322 55.148 54.840 -0.023 0.000 0.987 179 L CB 0.082 42.119 42.059 -0.037 0.000 1.457 179 L HN 0.679 nan 8.230 nan 0.000 0.628 180 D N 0.728 121.101 120.400 -0.046 0.000 2.424 180 D HA -0.067 4.594 4.640 0.034 0.000 0.244 180 D C 0.522 176.807 176.300 -0.026 0.000 1.134 180 D CA -0.065 53.908 54.000 -0.045 0.000 0.881 180 D CB 1.285 42.046 40.800 -0.065 0.000 1.191 180 D HN 0.350 nan 8.370 nan 0.000 0.445 181 K N 1.867 122.256 120.400 -0.020 0.000 2.103 181 K HA -0.271 4.070 4.320 0.034 0.000 0.207 181 K C 1.790 178.386 176.600 -0.006 0.000 1.048 181 K CA 1.485 57.767 56.287 -0.009 0.000 0.930 181 K CB 0.106 32.602 32.500 -0.007 0.000 0.716 181 K HN 0.362 nan 8.250 nan 0.000 0.444 182 Q N -0.289 119.503 119.800 -0.013 0.000 2.096 182 Q HA -0.130 4.231 4.340 0.034 0.000 0.204 182 Q C 2.019 178.011 176.000 -0.014 0.000 0.982 182 Q CA 2.353 58.149 55.803 -0.012 0.000 0.850 182 Q CB -0.340 28.388 28.738 -0.016 0.000 0.901 182 Q HN 0.289 nan 8.270 nan 0.000 0.422 183 T N -0.160 114.381 114.554 -0.021 0.000 2.777 183 T HA -0.097 4.273 4.350 0.034 0.000 0.266 183 T C 1.830 176.528 174.700 -0.003 0.000 1.040 183 T CA 1.196 63.280 62.100 -0.027 0.000 1.141 183 T CB -0.693 68.154 68.868 -0.035 0.000 0.868 183 T HN 0.578 nan 8.240 nan 0.000 0.444 184 G N 1.701 110.507 108.800 0.009 0.000 2.446 184 G HA2 -0.238 3.742 3.960 0.034 0.000 0.217 184 G HA3 -0.238 3.742 3.960 0.034 0.000 0.217 184 G C 1.303 176.228 174.900 0.041 0.000 1.168 184 G CA 0.981 46.100 45.100 0.031 0.000 0.771 184 G HN 0.374 nan 8.290 nan 0.000 0.551 185 D N 0.062 120.478 120.400 0.026 0.000 2.144 185 D HA -0.083 4.578 4.640 0.034 0.000 0.199 185 D C 2.397 178.716 176.300 0.032 0.000 0.984 185 D CA 0.396 54.413 54.000 0.029 0.000 0.834 185 D CB -0.290 40.521 40.800 0.018 0.000 0.955 185 D HN 0.318 nan 8.370 nan 0.000 0.465 186 L N 0.214 121.448 121.223 0.018 0.000 2.017 186 L HA -0.148 4.213 4.340 0.034 0.000 0.208 186 L C 2.266 179.151 176.870 0.025 0.000 1.073 186 L CA 1.023 55.869 54.840 0.009 0.000 0.745 186 L CB -0.140 41.905 42.059 -0.023 0.000 0.894 186 L HN 0.011 nan 8.230 nan 0.000 0.432 187 L N -0.226 121.031 121.223 0.057 0.000 2.046 187 L HA -0.251 4.110 4.340 0.034 0.000 0.208 187 L C 2.581 179.564 176.870 0.187 0.000 1.077 187 L CA 1.690 56.616 54.840 0.143 0.000 0.747 187 L CB -0.564 41.627 42.059 0.220 0.000 0.896 187 L HN 0.406 nan 8.230 nan 0.000 0.432 188 E N 0.431 120.718 120.200 0.145 0.000 2.085 188 E HA -0.279 4.091 4.350 0.034 0.000 0.194 188 E C 2.213 178.878 176.600 0.108 0.000 0.994 188 E CA 1.719 58.204 56.400 0.142 0.000 0.801 188 E CB 0.100 29.855 29.700 0.092 0.000 0.743 188 E HN 0.523 nan 8.360 nan 0.000 0.453 189 E N 0.837 121.077 120.200 0.066 0.000 2.110 189 E HA -0.154 4.216 4.350 0.034 0.000 0.193 189 E C 1.848 178.466 176.600 0.031 0.000 0.988 189 E CA 1.386 57.816 56.400 0.049 0.000 0.804 189 E CB -0.755 28.971 29.700 0.043 0.000 0.745 189 E HN 0.445 nan 8.360 nan 0.000 0.458 190 I N -1.037 119.505 120.570 -0.047 0.000 2.315 190 I HA -0.170 4.020 4.170 0.034 0.000 0.248 190 I C 1.802 177.774 176.117 -0.241 0.000 1.117 190 I CA 1.219 62.393 61.300 -0.209 0.000 1.404 190 I CB 0.005 37.709 38.000 -0.494 0.000 1.071 190 I HN 0.324 nan 8.210 nan 0.000 0.419 191 Y N -0.349 119.989 120.300 0.064 0.000 2.458 191 Y HA 0.172 4.741 4.550 0.033 0.000 0.256 191 Y C 2.179 178.093 175.900 0.024 0.000 1.159 191 Y CA -0.264 57.851 58.100 0.025 0.000 1.261 191 Y CB -0.423 38.034 38.460 -0.004 0.000 1.119 191 Y HN -0.006 nan 8.280 nan 0.000 0.524 192 R N 1.347 121.934 120.500 0.144 0.000 2.103 192 R HA -0.232 4.128 4.340 0.034 0.000 0.242 192 R C 2.225 178.573 176.300 0.080 0.000 1.142 192 R CA 2.041 58.201 56.100 0.099 0.000 0.960 192 R CB -0.053 30.289 30.300 0.071 0.000 0.858 192 R HN 0.445 nan 8.270 nan 0.000 0.439 193 E N 0.952 121.198 120.200 0.076 0.000 2.338 193 E HA 0.010 4.381 4.350 0.034 0.000 0.197 193 E C 0.903 177.533 176.600 0.050 0.000 1.007 193 E CA 0.810 57.244 56.400 0.056 0.000 0.849 193 E CB -0.444 29.285 29.700 0.048 0.000 0.774 193 E HN 0.373 nan 8.360 nan 0.000 0.506 194 L N 1.031 122.290 121.223 0.061 0.000 2.439 194 L HA 0.202 4.562 4.340 0.034 0.000 0.269 194 L C 0.360 177.258 176.870 0.046 0.000 1.179 194 L CA -0.359 54.499 54.840 0.031 0.000 0.828 194 L CB 0.962 43.036 42.059 0.025 0.000 1.106 194 L HN 0.124 nan 8.230 nan 0.000 0.467 195 D N 2.321 122.759 120.400 0.064 0.000 2.741 195 D HA 0.503 5.164 4.640 0.034 0.000 0.233 195 D C -0.520 175.825 176.300 0.075 0.000 1.160 195 D CA 0.120 54.172 54.000 0.087 0.000 1.003 195 D CB 0.123 41.008 40.800 0.142 0.000 1.064 195 D HN 0.597 nan 8.370 nan 0.000 0.503 196 A N 1.962 124.808 122.820 0.044 0.000 2.601 196 A HA 0.629 4.970 4.320 0.034 0.000 0.291 196 A C -2.777 174.814 177.584 0.011 0.000 1.075 196 A CA -1.213 50.838 52.037 0.023 0.000 0.671 196 A CB 0.803 19.809 19.000 0.011 0.000 1.277 196 A HN 0.197 nan 8.150 nan 0.000 0.417 197 P HA 0.503 nan 4.420 nan 0.000 0.271 197 P C -0.860 176.438 177.300 -0.004 0.000 1.218 197 P CA 0.111 63.210 63.100 -0.002 0.000 0.780 197 P CB 0.380 32.072 31.700 -0.013 0.000 0.901 198 I N 3.014 123.591 120.570 0.011 0.000 2.339 198 I HA 0.354 4.545 4.170 0.034 0.000 0.290 198 I C 0.118 176.246 176.117 0.018 0.000 0.994 198 I CA -0.593 60.718 61.300 0.019 0.000 1.191 198 I CB 0.842 38.870 38.000 0.047 0.000 1.343 198 I HN 0.113 nan 8.210 nan 0.000 0.458 199 I N 6.806 127.386 120.570 0.018 0.000 2.382 199 I HA 0.402 4.593 4.170 0.034 0.000 0.286 199 I C -0.211 175.926 176.117 0.034 0.000 1.002 199 I CA -0.546 60.766 61.300 0.020 0.000 1.135 199 I CB 1.225 39.232 38.000 0.011 0.000 1.288 199 I HN 0.449 nan 8.210 nan 0.000 0.448 200 R N 6.125 126.644 120.500 0.032 0.000 2.265 200 R HA 0.567 4.927 4.340 0.034 0.000 0.328 200 R C -0.618 175.700 176.300 0.031 0.000 0.969 200 R CA -0.808 55.314 56.100 0.036 0.000 0.832 200 R CB 1.545 31.866 30.300 0.036 0.000 1.139 200 R HN 0.400 nan 8.270 nan 0.000 0.457 201 K N 0.705 121.126 120.400 0.035 0.000 2.372 201 K HA 0.350 4.691 4.320 0.034 0.000 0.251 201 K C 0.005 176.625 176.600 0.033 0.000 1.055 201 K CA -0.742 55.565 56.287 0.033 0.000 0.879 201 K CB 1.193 33.716 32.500 0.038 0.000 1.384 201 K HN 0.611 nan 8.250 nan 0.000 0.465 202 T N -2.157 112.416 114.554 0.031 0.000 2.802 202 T HA 0.086 4.457 4.350 0.034 0.000 0.305 202 T C 1.607 176.329 174.700 0.036 0.000 1.053 202 T CA -0.544 61.573 62.100 0.028 0.000 1.058 202 T CB 0.384 69.268 68.868 0.027 0.000 0.988 202 T HN 0.144 nan 8.240 nan 0.000 0.539 203 V N 1.964 121.898 119.914 0.032 0.000 2.287 203 V HA -0.169 3.972 4.120 0.034 0.000 0.248 203 V C 2.750 178.873 176.094 0.049 0.000 1.053 203 V CA 2.312 64.635 62.300 0.039 0.000 1.027 203 V CB -1.092 30.750 31.823 0.032 0.000 0.646 203 V HN 0.905 nan 8.190 nan 0.000 0.447 204 E N -0.119 120.108 120.200 0.043 0.000 2.077 204 E HA -0.158 4.213 4.350 0.034 0.000 0.193 204 E C 2.101 178.737 176.600 0.060 0.000 0.989 204 E CA 1.238 57.667 56.400 0.049 0.000 0.800 204 E CB -0.528 29.195 29.700 0.038 0.000 0.746 204 E HN 0.428 nan 8.360 nan 0.000 0.452 205 V N 0.963 120.910 119.914 0.056 0.000 2.358 205 V HA -0.255 3.886 4.120 0.034 0.000 0.246 205 V C 2.204 178.343 176.094 0.075 0.000 1.047 205 V CA 1.747 64.083 62.300 0.061 0.000 1.035 205 V CB -0.822 31.031 31.823 0.050 0.000 0.658 205 V HN 0.363 nan 8.190 nan 0.000 0.452 206 A N -0.190 122.674 122.820 0.074 0.000 1.883 206 A HA -0.269 4.071 4.320 0.034 0.000 0.217 206 A C 2.153 179.802 177.584 0.107 0.000 1.186 206 A CA 2.057 54.147 52.037 0.088 0.000 0.624 206 A CB -0.502 18.541 19.000 0.072 0.000 0.822 206 A HN 0.629 nan 8.150 nan 0.000 0.444 207 E N -1.355 118.911 120.200 0.109 0.000 2.051 207 E HA -0.214 4.157 4.350 0.034 0.000 0.192 207 E C 2.056 178.795 176.600 0.230 0.000 0.991 207 E CA 1.418 57.914 56.400 0.159 0.000 0.799 207 E CB -0.255 29.531 29.700 0.144 0.000 0.748 207 E HN 0.436 nan 8.360 nan 0.000 0.449 208 M N 0.537 120.236 119.600 0.165 0.000 2.117 208 M HA -0.120 4.380 4.480 0.034 0.000 0.262 208 M C 2.073 178.474 176.300 0.169 0.000 1.065 208 M CA 1.329 56.724 55.300 0.158 0.000 1.114 208 M CB -0.461 32.196 32.600 0.095 0.000 1.361 208 M HN 0.120 nan 8.290 nan 0.000 0.408 209 I N -0.500 120.154 120.570 0.140 0.000 2.163 209 I HA -0.344 3.846 4.170 0.034 0.000 0.243 209 I C 2.331 178.554 176.117 0.176 0.000 1.085 209 I CA 1.306 62.685 61.300 0.132 0.000 1.347 209 I CB -0.480 37.597 38.000 0.128 0.000 1.044 209 I HN 0.205 nan 8.210 nan 0.000 0.408 210 K N 0.821 121.335 120.400 0.191 0.000 2.009 210 K HA -0.234 4.107 4.320 0.034 0.000 0.210 210 K C 2.035 178.653 176.600 0.030 0.000 1.049 210 K CA 1.982 58.349 56.287 0.133 0.000 0.929 210 K CB -0.804 31.669 32.500 -0.045 0.000 0.714 210 K HN 0.227 nan 8.250 nan 0.000 0.440 211 Y N 0.889 121.228 120.300 0.065 0.000 2.165 211 Y HA -0.227 4.344 4.550 0.035 0.000 0.286 211 Y C 2.433 178.360 175.900 0.045 0.000 1.155 211 Y CA 2.194 60.323 58.100 0.048 0.000 1.164 211 Y CB -0.724 37.762 38.460 0.044 0.000 0.978 211 Y HN 0.146 nan 8.280 nan 0.000 0.513 212 T N -1.088 113.584 114.554 0.198 0.000 2.746 212 T HA -0.232 4.138 4.350 0.034 0.000 0.267 212 T C 2.125 176.876 174.700 0.085 0.000 1.039 212 T CA 1.481 63.657 62.100 0.127 0.000 1.142 212 T CB -0.867 68.050 68.868 0.081 0.000 0.866 212 T HN 0.422 nan 8.240 nan 0.000 0.444 213 C N 1.687 121.005 119.300 0.030 0.000 2.413 213 C HA -0.082 4.399 4.460 0.034 0.000 0.277 213 C C 2.822 177.557 174.990 -0.425 0.000 1.228 213 C CA 0.608 59.556 59.018 -0.118 0.000 1.731 213 C CB -1.267 26.447 27.740 -0.044 0.000 2.042 213 C HN 0.549 nan 8.230 nan 0.000 0.468 214 N N 0.693 119.254 118.700 -0.231 0.000 2.142 214 N HA -0.080 4.680 4.740 0.034 0.000 0.186 214 N C 1.618 177.110 175.510 -0.031 0.000 1.023 214 N CA 1.076 54.014 53.050 -0.186 0.000 0.852 214 N CB -0.475 37.969 38.487 -0.072 0.000 0.998 214 N HN 0.348 nan 8.380 nan 0.000 0.424 215 V N 0.254 120.208 119.914 0.066 0.000 2.515 215 V HA -0.165 3.976 4.120 0.034 0.000 0.250 215 V C 2.017 178.229 176.094 0.197 0.000 1.058 215 V CA 1.011 63.393 62.300 0.136 0.000 1.064 215 V CB -0.555 31.367 31.823 0.165 0.000 0.675 215 V HN 0.495 nan 8.190 nan 0.000 0.461 216 W N 0.978 122.271 121.300 -0.012 0.000 2.335 216 W HA -0.231 4.449 4.660 0.034 0.000 0.311 216 W C 2.470 179.071 176.519 0.137 0.000 1.213 216 W CA 2.024 59.393 57.345 0.040 0.000 1.274 216 W CB -0.371 29.104 29.460 0.025 0.000 1.148 216 W HN 0.411 nan 8.180 nan 0.000 0.498 217 H N -0.021 119.047 119.070 -0.004 0.000 2.319 217 H HA -0.172 4.404 4.556 0.033 0.000 0.299 217 H C 2.497 177.746 175.328 -0.132 0.000 1.092 217 H CA 1.295 57.261 56.048 -0.137 0.000 1.302 217 H CB -0.425 29.330 29.762 -0.011 0.000 1.373 217 H HN 0.196 nan 8.280 nan 0.000 0.497 218 A N 1.341 124.212 122.820 0.085 0.000 1.908 218 A HA -0.166 4.175 4.320 0.034 0.000 0.218 218 A C 2.588 180.173 177.584 0.001 0.000 1.181 218 A CA 1.509 53.572 52.037 0.044 0.000 0.627 218 A CB -0.910 18.129 19.000 0.066 0.000 0.818 218 A HN 0.481 nan 8.150 nan 0.000 0.445 219 A N -0.314 122.496 122.820 -0.017 0.000 1.930 219 A HA -0.142 4.199 4.320 0.034 0.000 0.217 219 A C 2.103 179.599 177.584 -0.148 0.000 1.175 219 A CA 1.766 53.783 52.037 -0.034 0.000 0.627 219 A CB -0.406 18.625 19.000 0.050 0.000 0.815 219 A HN 0.556 nan 8.150 nan 0.000 0.443 220 K N -0.432 119.743 120.400 -0.375 0.000 2.026 220 K HA -0.092 4.249 4.320 0.034 0.000 0.208 220 K C 1.897 178.432 176.600 -0.109 0.000 1.048 220 K CA 1.514 57.574 56.287 -0.379 0.000 0.929 220 K CB -0.442 31.730 32.500 -0.547 0.000 0.713 220 K HN 0.292 nan 8.250 nan 0.000 0.439 221 V N 1.377 121.240 119.914 -0.085 0.000 2.295 221 V HA -0.262 3.878 4.120 0.034 0.000 0.246 221 V C 2.181 178.276 176.094 0.002 0.000 1.049 221 V CA 2.201 64.482 62.300 -0.032 0.000 1.024 221 V CB -0.707 31.101 31.823 -0.024 0.000 0.648 221 V HN 0.423 nan 8.190 nan 0.000 0.447 222 T N 0.017 114.580 114.554 0.015 0.000 2.746 222 T HA -0.215 4.156 4.350 0.034 0.000 0.267 222 T C 1.664 176.392 174.700 0.048 0.000 1.039 222 T CA 2.022 64.140 62.100 0.030 0.000 1.142 222 T CB -0.422 68.472 68.868 0.044 0.000 0.866 222 T HN 0.465 nan 8.240 nan 0.000 0.444 223 F N 2.209 122.123 119.950 -0.061 0.000 2.102 223 F HA -0.017 4.531 4.527 0.034 0.000 0.298 223 F C 2.495 178.264 175.800 -0.051 0.000 1.105 223 F CA 1.136 59.104 58.000 -0.053 0.000 1.239 223 F CB -0.666 38.287 39.000 -0.078 0.000 0.991 223 F HN 0.141 nan 8.300 nan 0.000 0.474 224 A N 0.560 123.433 122.820 0.089 0.000 1.908 224 A HA -0.245 4.095 4.320 0.034 0.000 0.218 224 A C 2.033 179.560 177.584 -0.095 0.000 1.181 224 A CA 2.080 54.114 52.037 -0.005 0.000 0.627 224 A CB -0.998 18.023 19.000 0.036 0.000 0.818 224 A HN 0.536 nan 8.150 nan 0.000 0.445 225 N N -0.007 118.651 118.700 -0.070 0.000 2.106 225 N HA -0.121 4.640 4.740 0.034 0.000 0.188 225 N C 1.679 177.128 175.510 -0.101 0.000 1.029 225 N CA 1.583 54.592 53.050 -0.068 0.000 0.848 225 N CB -0.472 37.992 38.487 -0.038 0.000 1.007 225 N HN 0.663 nan 8.380 nan 0.000 0.423 226 E N 0.356 120.475 120.200 -0.135 0.000 2.077 226 E HA -0.089 4.282 4.350 0.034 0.000 0.193 226 E C 1.809 178.282 176.600 -0.212 0.000 0.989 226 E CA 0.556 56.870 56.400 -0.143 0.000 0.800 226 E CB 0.006 29.633 29.700 -0.122 0.000 0.746 226 E HN 0.237 nan 8.360 nan 0.000 0.452 227 I N 0.979 121.336 120.570 -0.354 0.000 2.226 227 I HA -0.161 4.030 4.170 0.034 0.000 0.245 227 I C 2.551 178.556 176.117 -0.186 0.000 1.100 227 I CA 1.414 62.512 61.300 -0.337 0.000 1.374 227 I CB -1.596 36.111 38.000 -0.488 0.000 1.057 227 I HN 0.136 nan 8.210 nan 0.000 0.413 228 G N 0.979 109.691 108.800 -0.147 0.000 2.446 228 G HA2 -0.296 3.685 3.960 0.034 0.000 0.217 228 G HA3 -0.296 3.685 3.960 0.034 0.000 0.217 228 G C 1.485 176.340 174.900 -0.076 0.000 1.168 228 G CA 1.040 46.086 45.100 -0.090 0.000 0.771 228 G HN 0.473 nan 8.290 nan 0.000 0.551 229 N N 0.146 118.799 118.700 -0.078 0.000 2.120 229 N HA -0.055 4.705 4.740 0.034 0.000 0.188 229 N C 2.196 177.668 175.510 -0.063 0.000 1.024 229 N CA 0.921 53.937 53.050 -0.058 0.000 0.852 229 N CB -0.161 38.298 38.487 -0.046 0.000 1.003 229 N HN 0.320 nan 8.380 nan 0.000 0.424 230 I N 1.188 121.705 120.570 -0.088 0.000 2.226 230 I HA -0.231 3.960 4.170 0.034 0.000 0.245 230 I C 2.560 178.633 176.117 -0.073 0.000 1.100 230 I CA 0.719 61.964 61.300 -0.091 0.000 1.374 230 I CB -0.429 37.494 38.000 -0.129 0.000 1.057 230 I HN 0.148 nan 8.210 nan 0.000 0.413 231 A N 1.008 123.784 122.820 -0.074 0.000 1.883 231 A HA -0.301 4.040 4.320 0.034 0.000 0.217 231 A C 2.411 179.970 177.584 -0.043 0.000 1.186 231 A CA 2.227 54.230 52.037 -0.056 0.000 0.624 231 A CB -0.658 18.308 19.000 -0.056 0.000 0.822 231 A HN 0.378 nan 8.150 nan 0.000 0.444 232 K N -0.392 119.983 120.400 -0.041 0.000 2.063 232 K HA -0.128 4.212 4.320 0.034 0.000 0.208 232 K C 2.089 178.672 176.600 -0.029 0.000 1.048 232 K CA 1.365 57.633 56.287 -0.031 0.000 0.928 232 K CB -0.349 32.133 32.500 -0.030 0.000 0.713 232 K HN 0.378 nan 8.250 nan 0.000 0.442 233 A N 0.758 123.558 122.820 -0.033 0.000 2.019 233 A HA -0.087 4.253 4.320 0.034 0.000 0.219 233 A C 1.964 179.532 177.584 -0.027 0.000 1.164 233 A CA 1.573 53.593 52.037 -0.029 0.000 0.644 233 A CB -0.445 18.535 19.000 -0.034 0.000 0.805 233 A HN 0.320 nan 8.150 nan 0.000 0.449 234 V N -3.817 116.079 119.914 -0.030 0.000 3.633 234 V HA 0.525 4.666 4.120 0.034 0.000 0.283 234 V C 1.143 177.225 176.094 -0.020 0.000 1.305 234 V CA 0.556 62.841 62.300 -0.025 0.000 1.153 234 V CB -0.916 30.890 31.823 -0.028 0.000 0.950 234 V HN 1.486 nan 8.190 nan 0.000 0.432 235 G N -0.444 108.344 108.800 -0.020 0.000 2.149 235 G HA2 -0.157 3.824 3.960 0.034 0.000 0.235 235 G HA3 -0.157 3.824 3.960 0.034 0.000 0.235 235 G C -0.191 174.699 174.900 -0.017 0.000 1.018 235 G CA 0.121 45.211 45.100 -0.017 0.000 0.728 235 G HN 0.887 nan 8.290 nan 0.000 0.508 236 V N -0.103 119.799 119.914 -0.020 0.000 3.001 236 V HA 0.588 4.728 4.120 0.034 0.000 0.314 236 V C -0.420 175.661 176.094 -0.021 0.000 1.099 236 V CA -0.914 61.374 62.300 -0.019 0.000 0.989 236 V CB 2.045 33.855 31.823 -0.021 0.000 1.040 236 V HN 0.290 nan 8.190 nan 0.000 0.434 237 D N 2.098 122.487 120.400 -0.018 0.000 2.352 237 D HA 0.203 4.864 4.640 0.034 0.000 0.245 237 D C 1.218 177.506 176.300 -0.022 0.000 1.224 237 D CA 0.581 54.570 54.000 -0.018 0.000 0.879 237 D CB 1.658 42.450 40.800 -0.014 0.000 1.057 237 D HN 0.683 nan 8.370 nan 0.000 0.491 238 G N 4.216 112.999 108.800 -0.028 0.000 2.462 238 G HA2 -0.279 3.702 3.960 0.034 0.000 0.220 238 G HA3 -0.279 3.702 3.960 0.034 0.000 0.220 238 G C 1.555 176.440 174.900 -0.025 0.000 1.121 238 G CA 0.413 45.492 45.100 -0.034 0.000 0.758 238 G HN 0.500 nan 8.290 nan 0.000 0.559 239 R N 0.001 120.490 120.500 -0.019 0.000 2.092 239 R HA 0.034 4.395 4.340 0.034 0.000 0.231 239 R C 2.379 178.674 176.300 -0.008 0.000 1.119 239 R CA 1.163 57.255 56.100 -0.012 0.000 0.970 239 R CB -0.283 30.010 30.300 -0.011 0.000 0.864 239 R HN 0.480 nan 8.270 nan 0.000 0.440 240 E N 0.747 120.941 120.200 -0.009 0.000 2.077 240 E HA -0.157 4.213 4.350 0.034 0.000 0.193 240 E C 1.866 178.463 176.600 -0.005 0.000 0.989 240 E CA 1.167 57.563 56.400 -0.006 0.000 0.800 240 E CB 0.199 29.895 29.700 -0.007 0.000 0.746 240 E HN 0.091 nan 8.360 nan 0.000 0.452 241 V N 1.039 120.949 119.914 -0.008 0.000 2.261 241 V HA -0.293 3.848 4.120 0.034 0.000 0.246 241 V C 2.470 178.568 176.094 0.007 0.000 1.047 241 V CA 1.652 63.949 62.300 -0.004 0.000 1.015 241 V CB -0.398 31.417 31.823 -0.014 0.000 0.642 241 V HN 0.417 nan 8.190 nan 0.000 0.446 242 M N -0.492 119.114 119.600 0.009 0.000 2.213 242 M HA -0.135 4.366 4.480 0.034 0.000 0.263 242 M C 1.949 178.257 176.300 0.012 0.000 1.062 242 M CA 1.423 56.738 55.300 0.025 0.000 1.105 242 M CB -1.445 31.171 32.600 0.026 0.000 1.385 242 M HN 0.348 nan 8.290 nan 0.000 0.417 243 D N 0.298 120.700 120.400 0.004 0.000 2.123 243 D HA -0.116 4.544 4.640 0.034 0.000 0.196 243 D C 2.235 178.534 176.300 -0.002 0.000 0.992 243 D CA 1.121 55.122 54.000 0.001 0.000 0.833 243 D CB -0.155 40.646 40.800 0.002 0.000 0.954 243 D HN 0.160 nan 8.370 nan 0.000 0.455 244 V N 0.685 120.599 119.914 -0.001 0.000 2.358 244 V HA -0.195 3.945 4.120 0.034 0.000 0.246 244 V C 2.370 178.457 176.094 -0.013 0.000 1.047 244 V CA 0.787 63.085 62.300 -0.004 0.000 1.035 244 V CB -0.269 31.554 31.823 0.000 0.000 0.658 244 V HN 0.095 nan 8.190 nan 0.000 0.452 245 I N -0.021 120.547 120.570 -0.003 0.000 2.194 245 I HA -0.260 3.930 4.170 0.034 0.000 0.246 245 I C 2.221 178.305 176.117 -0.055 0.000 1.093 245 I CA 1.571 62.867 61.300 -0.007 0.000 1.355 245 I CB -0.727 37.295 38.000 0.037 0.000 1.046 245 I HN 0.316 nan 8.210 nan 0.000 0.413 246 C N -0.071 119.194 119.300 -0.058 0.000 2.539 246 C HA -0.017 4.464 4.460 0.034 0.000 0.271 246 C C 2.316 177.186 174.990 -0.200 0.000 1.412 246 C CA 0.110 59.062 59.018 -0.110 0.000 1.729 246 C CB -1.606 26.108 27.740 -0.043 0.000 1.739 246 C HN 0.519 nan 8.230 nan 0.000 0.570 247 Q N 0.304 120.021 119.800 -0.138 0.000 2.425 247 Q HA -0.001 4.359 4.340 0.034 0.000 0.204 247 Q C 0.133 176.031 176.000 -0.170 0.000 0.933 247 Q CA 0.440 56.186 55.803 -0.094 0.000 0.939 247 Q CB 0.113 28.848 28.738 -0.005 0.000 1.044 247 Q HN 0.566 nan 8.270 nan 0.000 0.513 248 D N -0.105 120.148 120.400 -0.245 0.000 2.428 248 D HA 0.014 4.675 4.640 0.034 0.000 0.221 248 D C 0.201 176.343 176.300 -0.265 0.000 1.123 248 D CA -0.192 53.714 54.000 -0.158 0.000 0.869 248 D CB 0.417 41.179 40.800 -0.063 0.000 1.032 248 D HN 0.103 nan 8.370 nan 0.000 0.506 249 H N 2.718 121.801 119.070 0.023 0.000 2.529 249 H HA 0.154 4.731 4.556 0.034 0.000 0.277 249 H C 0.867 176.205 175.328 0.017 0.000 1.004 249 H CA 0.128 56.190 56.048 0.023 0.000 1.167 249 H CB 0.862 30.632 29.762 0.013 0.000 1.445 249 H HN 0.409 nan 8.280 nan 0.000 0.554 250 K N 0.101 120.546 120.400 0.075 0.000 2.141 250 K HA 0.149 4.490 4.320 0.034 0.000 0.202 250 K C 1.669 178.280 176.600 0.018 0.000 1.045 250 K CA 0.408 56.711 56.287 0.027 0.000 0.971 250 K CB 0.762 33.258 32.500 -0.008 0.000 0.795 250 K HN 0.083 nan 8.250 nan 0.000 0.459 251 L N 0.095 121.349 121.223 0.052 0.000 2.515 251 L HA 0.081 4.442 4.340 0.034 0.000 0.202 251 L C 1.701 178.701 176.870 0.216 0.000 1.056 251 L CA 0.142 55.074 54.840 0.153 0.000 0.847 251 L CB -0.246 41.931 42.059 0.197 0.000 1.131 251 L HN 0.030 nan 8.230 nan 0.000 0.484 252 N N 0.964 119.730 118.700 0.110 0.000 2.062 252 N HA -0.041 4.720 4.740 0.034 0.000 0.191 252 N C 1.286 176.839 175.510 0.072 0.000 1.042 252 N CA 1.292 54.383 53.050 0.069 0.000 0.845 252 N CB -0.079 38.403 38.487 -0.009 0.000 1.024 252 N HN 0.185 nan 8.380 nan 0.000 0.424 253 L N 1.050 122.288 121.223 0.025 0.000 2.978 253 L HA 0.259 4.619 4.340 0.034 0.000 0.239 253 L C 0.415 177.358 176.870 0.122 0.000 1.293 253 L CA -0.319 54.563 54.840 0.070 0.000 1.085 253 L CB -0.264 41.799 42.059 0.007 0.000 1.432 253 L HN 0.094 nan 8.230 nan 0.000 0.512 254 S N -1.048 114.724 115.700 0.119 0.000 2.798 254 S HA 0.415 4.905 4.470 0.034 0.000 0.312 254 S C 0.951 175.600 174.600 0.082 0.000 1.122 254 S CA -0.913 57.347 58.200 0.100 0.000 0.949 254 S CB 1.371 64.624 63.200 0.089 0.000 1.235 254 S HN 0.412 nan 8.310 nan 0.000 0.552 255 R N -1.041 119.486 120.500 0.044 0.000 2.307 255 R HA 0.158 4.519 4.340 0.034 0.000 0.199 255 R C -0.012 176.284 176.300 -0.007 0.000 1.000 255 R CA -0.094 56.003 56.100 -0.006 0.000 1.023 255 R CB -0.719 29.560 30.300 -0.035 0.000 0.908 255 R HN 0.557 nan 8.270 nan 0.000 0.473 256 Y N 1.399 121.635 120.300 -0.106 0.000 2.597 256 Y HA -0.140 4.431 4.550 0.034 0.000 0.336 256 Y C 0.045 175.839 175.900 -0.177 0.000 1.216 256 Y CA 0.538 58.487 58.100 -0.251 0.000 1.463 256 Y CB 0.204 38.429 38.460 -0.392 0.000 1.303 256 Y HN 0.222 nan 8.280 nan 0.000 0.576 257 Y N 0.504 120.477 120.300 -0.546 0.000 4.936 257 Y HA -0.341 4.230 4.550 0.034 0.000 0.260 257 Y C 1.058 176.831 175.900 -0.213 0.000 0.928 257 Y CA 0.722 58.613 58.100 -0.348 0.000 1.869 257 Y CB -1.634 36.731 38.460 -0.158 0.000 1.344 257 Y HN 0.578 nan 8.280 nan 0.000 0.521 258 M N 0.357 119.894 119.600 -0.105 0.000 2.453 258 M HA 0.172 4.672 4.480 0.034 0.000 0.239 258 M C 0.296 176.519 176.300 -0.129 0.000 1.151 258 M CA 0.591 55.806 55.300 -0.141 0.000 0.989 258 M CB -0.143 32.335 32.600 -0.204 0.000 1.548 258 M HN 0.091 nan 8.290 nan 0.000 0.479 259 R N 1.400 121.833 120.500 -0.111 0.000 2.254 259 R HA 0.413 4.774 4.340 0.034 0.000 0.318 259 R C -2.185 174.121 176.300 0.011 0.000 1.031 259 R CA -1.497 54.556 56.100 -0.080 0.000 0.905 259 R CB 0.144 30.375 30.300 -0.115 0.000 1.050 259 R HN 0.010 nan 8.270 nan 0.000 0.456 260 P HA 0.214 nan 4.420 nan 0.000 0.271 260 P C -0.032 177.452 177.300 0.307 0.000 1.216 260 P CA -0.093 63.114 63.100 0.179 0.000 0.771 260 P CB 1.294 33.131 31.700 0.228 0.000 0.864 261 G N 0.882 109.851 108.800 0.281 0.000 2.623 261 G HA2 0.222 4.202 3.960 0.034 0.000 0.085 261 G HA3 0.222 4.202 3.960 0.034 0.000 0.085 261 G C -1.584 173.510 174.900 0.323 0.000 1.116 261 G CA -0.303 44.997 45.100 0.333 0.000 1.200 261 G HN 0.388 nan 8.290 nan 0.000 0.556 262 F N 1.932 121.954 119.950 0.120 0.000 2.461 262 F HA 0.816 5.364 4.527 0.034 0.000 0.332 262 F C 0.993 176.847 175.800 0.089 0.000 1.073 262 F CA -0.818 57.235 58.000 0.088 0.000 1.017 262 F CB 1.366 40.424 39.000 0.097 0.000 1.301 262 F HN 0.746 nan 8.300 nan 0.000 0.492 263 A N 2.129 124.573 122.820 -0.628 0.000 2.555 263 A HA 0.273 4.614 4.320 0.034 0.000 0.233 263 A C -0.502 176.940 177.584 -0.237 0.000 1.060 263 A CA -0.151 51.553 52.037 -0.554 0.000 0.759 263 A CB -0.941 17.534 19.000 -0.875 0.000 0.995 263 A HN 0.601 nan 8.150 nan 0.000 0.506 264 F N 0.618 120.532 119.950 -0.059 0.000 2.380 264 F HA 0.736 5.283 4.527 0.034 0.000 0.325 264 F C 0.688 176.508 175.800 0.033 0.000 1.136 264 F CA -0.314 57.713 58.000 0.044 0.000 1.171 264 F CB 0.396 39.430 39.000 0.056 0.000 1.230 264 F HN 0.787 nan 8.300 nan 0.000 0.554 265 G N -0.958 108.063 108.800 0.368 0.000 2.677 265 G HA2 0.642 4.623 3.960 0.034 0.000 0.283 265 G HA3 0.642 4.623 3.960 0.034 0.000 0.283 265 G C -0.508 174.418 174.900 0.045 0.000 1.221 265 G CA -0.219 44.990 45.100 0.182 0.000 0.851 265 G HN 1.821 nan 8.290 nan 0.000 0.504 266 G N -1.449 107.144 108.800 -0.344 0.000 2.685 266 G HA2 0.274 4.255 3.960 0.034 0.000 0.387 266 G HA3 0.274 4.255 3.960 0.034 0.000 0.387 266 G C 0.979 175.574 174.900 -0.508 0.000 1.324 266 G CA 0.618 45.040 45.100 -1.130 0.000 0.878 266 G HN 2.056 nan 8.290 nan 0.000 0.527 267 S N -1.817 113.581 115.700 -0.503 0.000 2.603 267 S HA 0.207 4.697 4.470 0.034 0.000 0.220 267 S C 1.575 176.096 174.600 -0.132 0.000 0.967 267 S CA 1.721 59.779 58.200 -0.237 0.000 0.920 267 S CB -0.048 63.039 63.200 -0.188 0.000 0.773 267 S HN 1.172 nan 8.310 nan 0.000 0.529 268 C N -0.667 118.566 119.300 -0.113 0.000 2.709 268 C HA 0.431 4.911 4.460 0.034 0.000 0.504 268 C C 2.082 177.060 174.990 -0.020 0.000 1.338 268 C CA -0.272 58.719 59.018 -0.045 0.000 2.606 268 C CB -1.043 26.685 27.740 -0.019 0.000 3.196 268 C HN 0.445 nan 8.230 nan 0.000 0.538 269 L N 2.199 123.417 121.223 -0.008 0.000 1.989 269 L HA -0.067 4.294 4.340 0.034 0.000 0.211 269 L C -0.642 176.265 176.870 0.062 0.000 1.071 269 L CA 2.634 57.451 54.840 -0.039 0.000 0.749 269 L CB -1.924 40.052 42.059 -0.138 0.000 0.890 269 L HN 0.204 nan 8.230 nan 0.000 0.431 270 P HA -0.201 nan 4.420 nan 0.000 0.215 270 P C 1.401 178.759 177.300 0.098 0.000 1.157 270 P CA 1.594 64.827 63.100 0.222 0.000 0.868 270 P CB -0.125 31.660 31.700 0.142 0.000 0.788 271 K N -0.723 119.700 120.400 0.039 0.000 2.097 271 K HA -0.132 4.208 4.320 0.034 0.000 0.205 271 K C 1.297 177.904 176.600 0.012 0.000 1.050 271 K CA 1.719 58.013 56.287 0.012 0.000 0.938 271 K CB -0.824 31.667 32.500 -0.016 0.000 0.718 271 K HN -0.011 nan 8.250 nan 0.000 0.442 272 D N 1.176 121.580 120.400 0.008 0.000 2.149 272 D HA -0.076 4.584 4.640 0.034 0.000 0.201 272 D C 2.129 178.435 176.300 0.010 0.000 0.972 272 D CA 0.833 54.833 54.000 -0.001 0.000 0.835 272 D CB -0.158 40.633 40.800 -0.015 0.000 0.966 272 D HN 0.051 nan 8.370 nan 0.000 0.476 273 V N 1.189 121.118 119.914 0.026 0.000 2.287 273 V HA -0.252 3.889 4.120 0.034 0.000 0.248 273 V C 2.492 178.626 176.094 0.067 0.000 1.053 273 V CA 1.640 63.971 62.300 0.050 0.000 1.027 273 V CB -0.345 31.537 31.823 0.100 0.000 0.646 273 V HN 0.144 nan 8.190 nan 0.000 0.447 274 R N -0.123 120.424 120.500 0.077 0.000 2.083 274 R HA -0.152 4.208 4.340 0.034 0.000 0.237 274 R C 2.431 178.786 176.300 0.092 0.000 1.137 274 R CA 1.571 57.725 56.100 0.090 0.000 0.951 274 R CB -0.623 29.718 30.300 0.069 0.000 0.851 274 R HN 0.552 nan 8.270 nan 0.000 0.434 275 A N 1.080 123.928 122.820 0.046 0.000 1.873 275 A HA -0.151 4.190 4.320 0.034 0.000 0.215 275 A C 2.085 179.701 177.584 0.054 0.000 1.186 275 A CA 1.017 53.077 52.037 0.038 0.000 0.616 275 A CB -0.459 18.538 19.000 -0.004 0.000 0.823 275 A HN 0.221 nan 8.150 nan 0.000 0.442 276 L N 0.470 121.700 121.223 0.012 0.000 2.056 276 L HA -0.127 4.234 4.340 0.034 0.000 0.207 276 L C 2.798 179.613 176.870 -0.093 0.000 1.078 276 L CA 2.879 57.698 54.840 -0.036 0.000 0.749 276 L CB -0.853 41.175 42.059 -0.053 0.000 0.901 276 L HN 0.587 nan 8.230 nan 0.000 0.433 277 T N -3.805 110.702 114.554 -0.078 0.000 2.821 277 T HA -0.262 4.109 4.350 0.034 0.000 0.267 277 T C 1.920 176.567 174.700 -0.089 0.000 1.046 277 T CA 1.418 63.401 62.100 -0.196 0.000 1.139 277 T CB -1.035 67.856 68.868 0.038 0.000 0.871 277 T HN 0.397 nan 8.240 nan 0.000 0.454 278 Y N 2.318 122.589 120.300 -0.048 0.000 2.128 278 Y HA -0.079 4.492 4.550 0.035 0.000 0.284 278 Y C 2.893 178.769 175.900 -0.040 0.000 1.154 278 Y CA 1.765 59.856 58.100 -0.016 0.000 1.149 278 Y CB -0.278 38.178 38.460 -0.006 0.000 0.976 278 Y HN 0.063 nan 8.280 nan 0.000 0.505 279 R N 0.758 121.333 120.500 0.125 0.000 2.081 279 R HA -0.117 4.243 4.340 0.034 0.000 0.235 279 R C 2.268 178.529 176.300 -0.065 0.000 1.131 279 R CA 1.575 57.703 56.100 0.045 0.000 0.960 279 R CB -1.134 29.182 30.300 0.026 0.000 0.856 279 R HN 0.402 nan 8.270 nan 0.000 0.436 280 A N -0.543 122.182 122.820 -0.159 0.000 1.883 280 A HA -0.164 4.176 4.320 0.034 0.000 0.217 280 A C 2.281 179.798 177.584 -0.112 0.000 1.186 280 A CA 2.102 54.008 52.037 -0.218 0.000 0.624 280 A CB -0.873 17.805 19.000 -0.537 0.000 0.822 280 A HN 0.433 nan 8.150 nan 0.000 0.444 281 S N -0.375 115.268 115.700 -0.094 0.000 2.368 281 S HA -0.214 4.276 4.470 0.034 0.000 0.225 281 S C 2.090 176.629 174.600 -0.103 0.000 1.030 281 S CA 1.575 59.754 58.200 -0.035 0.000 0.999 281 S CB -0.367 62.771 63.200 -0.102 0.000 0.844 281 S HN 0.701 nan 8.310 nan 0.000 0.459 282 Q N 0.325 120.037 119.800 -0.146 0.000 2.181 282 Q HA 0.004 4.364 4.340 0.034 0.000 0.205 282 Q C 1.477 177.450 176.000 -0.045 0.000 0.980 282 Q CA 0.901 56.650 55.803 -0.090 0.000 0.862 282 Q CB -0.281 28.437 28.738 -0.034 0.000 0.905 282 Q HN 0.479 nan 8.270 nan 0.000 0.429 283 L N 0.715 121.914 121.223 -0.040 0.000 2.627 283 L HA 0.014 4.375 4.340 0.034 0.000 0.232 283 L C -0.453 176.404 176.870 -0.020 0.000 1.150 283 L CA -0.177 54.646 54.840 -0.028 0.000 0.917 283 L CB 0.101 42.141 42.059 -0.032 0.000 1.104 283 L HN 0.162 nan 8.230 nan 0.000 0.445 284 D N -0.120 120.269 120.400 -0.018 0.000 2.772 284 D HA -0.142 4.519 4.640 0.034 0.000 0.233 284 D C -0.224 176.081 176.300 0.008 0.000 1.143 284 D CA 0.498 54.495 54.000 -0.006 0.000 0.700 284 D CB -1.400 39.393 40.800 -0.012 0.000 1.076 284 D HN 0.056 nan 8.370 nan 0.000 0.430 285 V N 0.942 120.872 119.914 0.026 0.000 2.318 285 V HA 0.117 4.257 4.120 0.034 0.000 0.271 285 V C 0.927 177.117 176.094 0.160 0.000 1.030 285 V CA -0.542 61.786 62.300 0.046 0.000 0.844 285 V CB 1.379 33.204 31.823 0.003 0.000 1.015 285 V HN 0.003 nan 8.190 nan 0.000 0.460 286 E N 4.570 124.825 120.200 0.091 0.000 2.398 286 E HA 0.200 4.570 4.350 0.034 0.000 0.263 286 E C -0.091 176.575 176.600 0.109 0.000 1.046 286 E CA 0.036 56.466 56.400 0.049 0.000 0.908 286 E CB 0.390 30.071 29.700 -0.031 0.000 0.963 286 E HN 0.871 nan 8.360 nan 0.000 0.431 287 H N 1.173 120.223 119.070 -0.034 0.000 2.696 287 H HA 0.182 4.758 4.556 0.034 0.000 0.221 287 H C -2.680 172.638 175.328 -0.016 0.000 1.399 287 H CA -1.868 54.159 56.048 -0.035 0.000 1.408 287 H CB 0.187 29.922 29.762 -0.045 0.000 1.853 287 H HN 0.269 nan 8.280 nan 0.000 0.546 288 P HA -0.176 nan 4.420 nan 0.000 0.216 288 P C 2.005 179.304 177.300 -0.001 0.000 1.153 288 P CA 1.316 64.371 63.100 -0.076 0.000 0.858 288 P CB 0.351 32.026 31.700 -0.042 0.000 0.789 289 M N -1.187 118.439 119.600 0.042 0.000 2.077 289 M HA -0.108 4.393 4.480 0.034 0.000 0.261 289 M C 1.897 178.267 176.300 0.117 0.000 1.070 289 M CA 1.799 57.148 55.300 0.082 0.000 1.125 289 M CB -0.574 32.083 32.600 0.095 0.000 1.339 289 M HN -0.170 nan 8.290 nan 0.000 0.409 290 L N -0.596 120.709 121.223 0.138 0.000 2.131 290 L HA -0.107 4.254 4.340 0.034 0.000 0.210 290 L C 2.397 179.390 176.870 0.205 0.000 1.092 290 L CA 1.165 56.105 54.840 0.167 0.000 0.759 290 L CB -1.266 40.862 42.059 0.116 0.000 0.903 290 L HN 0.495 nan 8.230 nan 0.000 0.435 291 G N -0.807 108.123 108.800 0.217 0.000 2.776 291 G HA2 -0.152 3.828 3.960 0.034 0.000 0.209 291 G HA3 -0.152 3.828 3.960 0.034 0.000 0.209 291 G C 1.623 176.566 174.900 0.073 0.000 1.145 291 G CA 0.815 45.997 45.100 0.136 0.000 0.791 291 G HN 0.498 nan 8.290 nan 0.000 0.530 292 S N -0.365 115.383 115.700 0.080 0.000 2.517 292 S HA 0.191 4.681 4.470 0.034 0.000 0.214 292 S C 2.116 176.774 174.600 0.095 0.000 0.991 292 S CA -0.203 58.038 58.200 0.069 0.000 0.906 292 S CB -0.102 63.135 63.200 0.061 0.000 0.789 292 S HN 0.242 nan 8.310 nan 0.000 0.513 293 L N 0.640 121.945 121.223 0.138 0.000 2.017 293 L HA -0.068 4.293 4.340 0.034 0.000 0.208 293 L C 2.789 179.763 176.870 0.173 0.000 1.073 293 L CA 1.230 56.187 54.840 0.196 0.000 0.745 293 L CB -0.702 41.509 42.059 0.254 0.000 0.894 293 L HN 0.319 nan 8.230 nan 0.000 0.432 294 M N -0.491 119.192 119.600 0.138 0.000 2.175 294 M HA -0.155 4.345 4.480 0.034 0.000 0.264 294 M C 2.366 178.655 176.300 -0.018 0.000 1.063 294 M CA 1.476 56.807 55.300 0.052 0.000 1.119 294 M CB -1.241 31.398 32.600 0.065 0.000 1.377 294 M HN 0.145 nan 8.290 nan 0.000 0.415 295 R N 0.390 120.896 120.500 0.012 0.000 2.066 295 R HA -0.049 4.312 4.340 0.034 0.000 0.232 295 R C 2.415 178.704 176.300 -0.018 0.000 1.131 295 R CA 2.136 58.233 56.100 -0.007 0.000 0.955 295 R CB -1.066 29.238 30.300 0.008 0.000 0.851 295 R HN 0.308 nan 8.270 nan 0.000 0.432 296 S N 0.021 115.725 115.700 0.007 0.000 2.370 296 S HA -0.172 4.319 4.470 0.034 0.000 0.226 296 S C 1.806 176.376 174.600 -0.049 0.000 1.033 296 S CA 1.727 59.931 58.200 0.007 0.000 1.011 296 S CB -0.521 62.711 63.200 0.053 0.000 0.852 296 S HN 0.544 nan 8.310 nan 0.000 0.457 297 N N 0.717 119.351 118.700 -0.110 0.000 2.084 297 N HA -0.029 4.732 4.740 0.034 0.000 0.190 297 N C 1.839 177.186 175.510 -0.273 0.000 1.030 297 N CA 1.921 54.794 53.050 -0.295 0.000 0.849 297 N CB -0.457 37.664 38.487 -0.610 0.000 1.012 297 N HN 0.335 nan 8.380 nan 0.000 0.423 298 S N 0.191 115.776 115.700 -0.192 0.000 2.383 298 S HA -0.036 4.455 4.470 0.034 0.000 0.227 298 S C 1.532 176.075 174.600 -0.096 0.000 1.026 298 S CA 0.684 58.797 58.200 -0.146 0.000 0.981 298 S CB -0.399 62.740 63.200 -0.100 0.000 0.818 298 S HN 0.423 nan 8.310 nan 0.000 0.472 299 N N 1.436 120.096 118.700 -0.067 0.000 2.149 299 N HA -0.120 4.640 4.740 0.034 0.000 0.188 299 N C 1.783 177.286 175.510 -0.011 0.000 1.019 299 N CA 0.970 54.003 53.050 -0.028 0.000 0.857 299 N CB -0.448 38.032 38.487 -0.011 0.000 0.997 299 N HN 0.338 nan 8.380 nan 0.000 0.426 300 Q N 0.424 120.196 119.800 -0.047 0.000 2.119 300 Q HA 0.045 4.406 4.340 0.034 0.000 0.201 300 Q C 1.855 177.901 176.000 0.077 0.000 0.972 300 Q CA 0.693 56.493 55.803 -0.003 0.000 0.847 300 Q CB -0.089 28.609 28.738 -0.066 0.000 0.903 300 Q HN 0.128 nan 8.270 nan 0.000 0.433 301 V N 0.362 120.238 119.914 -0.064 0.000 2.295 301 V HA -0.277 3.863 4.120 0.034 0.000 0.246 301 V C 2.277 178.490 176.094 0.199 0.000 1.049 301 V CA 2.050 64.406 62.300 0.094 0.000 1.024 301 V CB -0.699 31.090 31.823 -0.056 0.000 0.648 301 V HN 0.396 nan 8.190 nan 0.000 0.447 302 Q N 0.579 120.432 119.800 0.088 0.000 2.096 302 Q HA -0.244 4.116 4.340 0.034 0.000 0.204 302 Q C 2.197 178.296 176.000 0.166 0.000 0.982 302 Q CA 2.121 57.983 55.803 0.098 0.000 0.850 302 Q CB -0.419 28.335 28.738 0.027 0.000 0.901 302 Q HN 0.603 nan 8.270 nan 0.000 0.422 303 K N -0.951 119.527 120.400 0.130 0.000 2.063 303 K HA -0.155 4.186 4.320 0.034 0.000 0.208 303 K C 1.885 178.548 176.600 0.105 0.000 1.048 303 K CA 1.302 57.650 56.287 0.102 0.000 0.928 303 K CB -0.330 32.216 32.500 0.077 0.000 0.713 303 K HN 0.285 nan 8.250 nan 0.000 0.442 304 A N 0.606 123.530 122.820 0.173 0.000 1.877 304 A HA -0.176 4.164 4.320 0.034 0.000 0.216 304 A C 2.013 179.630 177.584 0.056 0.000 1.186 304 A CA 1.433 53.514 52.037 0.074 0.000 0.620 304 A CB -0.875 18.151 19.000 0.044 0.000 0.822 304 A HN 0.510 nan 8.150 nan 0.000 0.443 305 F N 1.357 121.307 119.950 -0.000 0.000 2.120 305 F HA -0.251 4.297 4.527 0.034 0.000 0.300 305 F C 1.788 177.550 175.800 -0.064 0.000 1.095 305 F CA 2.284 60.256 58.000 -0.047 0.000 1.249 305 F CB -0.181 38.808 39.000 -0.017 0.000 0.995 305 F HN 0.250 nan 8.300 nan 0.000 0.480 306 D N 0.530 120.999 120.400 0.116 0.000 2.117 306 D HA -0.179 4.482 4.640 0.034 0.000 0.197 306 D C 2.442 178.673 176.300 -0.115 0.000 0.987 306 D CA 1.568 55.575 54.000 0.012 0.000 0.829 306 D CB -0.551 40.291 40.800 0.070 0.000 0.961 306 D HN 0.343 nan 8.370 nan 0.000 0.460 307 L N 0.271 121.436 121.223 -0.097 0.000 2.046 307 L HA -0.115 4.246 4.340 0.034 0.000 0.208 307 L C 2.505 179.310 176.870 -0.108 0.000 1.077 307 L CA 0.674 55.449 54.840 -0.109 0.000 0.747 307 L CB -0.270 41.740 42.059 -0.082 0.000 0.896 307 L HN 0.016 nan 8.230 nan 0.000 0.432 308 I N -0.193 120.276 120.570 -0.168 0.000 2.179 308 I HA -0.252 3.938 4.170 0.034 0.000 0.242 308 I C 2.391 178.380 176.117 -0.213 0.000 1.088 308 I CA 1.884 63.075 61.300 -0.181 0.000 1.357 308 I CB -0.451 37.355 38.000 -0.324 0.000 1.051 308 I HN 0.377 nan 8.210 nan 0.000 0.409 309 T N -2.462 111.836 114.554 -0.427 0.000 3.148 309 T HA 0.015 4.385 4.350 0.034 0.000 0.253 309 T C 1.515 176.123 174.700 -0.154 0.000 1.134 309 T CA 0.569 62.469 62.100 -0.334 0.000 1.051 309 T CB -0.437 68.105 68.868 -0.545 0.000 0.959 309 T HN 0.386 nan 8.240 nan 0.000 0.525 310 S N 0.073 115.631 115.700 -0.236 0.000 2.603 310 S HA 0.076 4.567 4.470 0.034 0.000 0.220 310 S C 1.002 175.363 174.600 -0.398 0.000 0.967 310 S CA -0.202 57.812 58.200 -0.311 0.000 0.920 310 S CB -0.671 62.296 63.200 -0.388 0.000 0.773 310 S HN 0.743 nan 8.310 nan 0.000 0.529 311 H N 0.758 119.805 119.070 -0.039 0.000 2.586 311 H HA 0.337 4.914 4.556 0.034 0.000 0.273 311 H C 0.867 176.191 175.328 -0.005 0.000 0.997 311 H CA 0.526 56.558 56.048 -0.025 0.000 1.177 311 H CB 0.166 29.906 29.762 -0.038 0.000 1.471 311 H HN 0.570 nan 8.280 nan 0.000 0.538 312 D N 0.775 121.225 120.400 0.083 0.000 2.746 312 D HA -0.170 4.491 4.640 0.034 0.000 0.236 312 D C 0.386 176.721 176.300 0.058 0.000 1.129 312 D CA 1.128 55.160 54.000 0.054 0.000 0.691 312 D CB -2.112 38.706 40.800 0.031 0.000 1.077 312 D HN 0.459 nan 8.370 nan 0.000 0.432 313 T N -4.364 110.243 114.554 0.089 0.000 2.885 313 T HA 0.760 5.131 4.350 0.034 0.000 0.322 313 T C 0.906 175.674 174.700 0.113 0.000 1.387 313 T CA 1.362 63.501 62.100 0.065 0.000 1.041 313 T CB 1.635 70.536 68.868 0.054 0.000 1.287 313 T HN 1.429 nan 8.240 nan 0.000 0.491 314 R N 0.772 121.298 120.500 0.044 0.000 2.365 314 R HA 0.646 5.007 4.340 0.034 0.000 0.223 314 R C 1.082 177.475 176.300 0.156 0.000 0.899 314 R CA 0.988 57.117 56.100 0.049 0.000 1.059 314 R CB -0.875 29.329 30.300 -0.160 0.000 1.086 314 R HN 0.991 nan 8.270 nan 0.000 0.522 315 K N 1.176 121.628 120.400 0.087 0.000 2.219 315 K HA 0.607 4.947 4.320 0.034 0.000 0.280 315 K C -0.581 176.043 176.600 0.040 0.000 1.104 315 K CA -0.129 56.189 56.287 0.053 0.000 0.925 315 K CB 0.079 32.587 32.500 0.014 0.000 1.261 315 K HN 0.231 nan 8.250 nan 0.000 0.445 316 V N 1.438 121.382 119.914 0.050 0.000 2.459 316 V HA 0.764 4.905 4.120 0.034 0.000 0.295 316 V C 0.753 176.833 176.094 -0.024 0.000 1.029 316 V CA -1.015 61.281 62.300 -0.008 0.000 0.874 316 V CB 2.041 33.844 31.823 -0.032 0.000 0.985 316 V HN 0.868 nan 8.190 nan 0.000 0.438 317 G N 3.742 112.505 108.800 -0.061 0.000 2.422 317 G HA2 0.590 4.570 3.960 0.034 0.000 0.317 317 G HA3 0.590 4.570 3.960 0.034 0.000 0.317 317 G C -1.316 173.528 174.900 -0.093 0.000 1.210 317 G CA -0.459 44.602 45.100 -0.066 0.000 0.930 317 G HN 0.555 nan 8.290 nan 0.000 0.468 318 L N 3.639 124.827 121.223 -0.059 0.000 2.265 318 L HA 0.552 4.912 4.340 0.034 0.000 0.289 318 L C -0.431 176.401 176.870 -0.065 0.000 1.033 318 L CA -0.707 54.094 54.840 -0.066 0.000 0.814 318 L CB 1.032 43.080 42.059 -0.018 0.000 1.203 318 L HN 0.378 nan 8.230 nan 0.000 0.423 319 L N 6.605 127.716 121.223 -0.187 0.000 2.272 319 L HA 0.746 5.107 4.340 0.034 0.000 0.284 319 L C 0.455 177.306 176.870 -0.032 0.000 1.045 319 L CA -0.484 54.152 54.840 -0.339 0.000 0.842 319 L CB 0.446 41.832 42.059 -1.123 0.000 1.224 319 L HN 0.891 nan 8.230 nan 0.000 0.430 320 G N 2.267 111.223 108.800 0.259 0.000 3.069 320 G HA2 -0.040 3.941 3.960 0.034 0.000 0.686 320 G HA3 -0.040 3.941 3.960 0.034 0.000 0.686 320 G C -0.742 174.269 174.900 0.185 0.000 1.161 320 G CA -0.400 44.888 45.100 0.314 0.000 0.804 320 G HN 0.470 nan 8.290 nan 0.000 0.608 321 L N 1.709 123.032 121.223 0.166 0.000 2.688 321 L HA 0.483 4.844 4.340 0.034 0.000 0.216 321 L C 1.845 178.819 176.870 0.172 0.000 1.036 321 L CA 1.871 56.796 54.840 0.141 0.000 0.906 321 L CB -0.113 42.005 42.059 0.097 0.000 1.501 321 L HN 1.395 nan 8.230 nan 0.000 0.489 322 S N -0.194 115.608 115.700 0.169 0.000 2.596 322 S HA 0.046 4.537 4.470 0.034 0.000 0.260 322 S C 1.209 175.963 174.600 0.257 0.000 1.336 322 S CA 0.208 58.538 58.200 0.216 0.000 0.993 322 S CB -0.086 63.221 63.200 0.178 0.000 0.923 322 S HN 0.351 nan 8.310 nan 0.000 0.567 323 F N -0.247 119.779 119.950 0.126 0.000 2.365 323 F HA 0.391 4.939 4.527 0.034 0.000 0.300 323 F C 0.423 176.318 175.800 0.158 0.000 1.090 323 F CA 0.047 58.134 58.000 0.145 0.000 1.408 323 F CB -0.400 38.678 39.000 0.129 0.000 1.060 323 F HN 0.423 nan 8.300 nan 0.000 0.534 324 K N 0.320 120.429 120.400 -0.486 0.000 2.508 324 K HA 0.658 4.998 4.320 0.034 0.000 0.260 324 K C -0.706 175.792 176.600 -0.170 0.000 0.949 324 K CA -0.784 55.258 56.287 -0.407 0.000 0.834 324 K CB 2.109 34.190 32.500 -0.698 0.000 1.365 324 K HN 0.043 nan 8.250 nan 0.000 0.437 325 A N 0.421 123.193 122.820 -0.079 0.000 2.520 325 A HA 0.432 4.772 4.320 0.034 0.000 0.235 325 A C 1.203 178.740 177.584 -0.079 0.000 1.065 325 A CA 1.257 53.264 52.037 -0.049 0.000 0.764 325 A CB -0.713 18.260 19.000 -0.046 0.000 1.002 325 A HN 1.021 nan 8.150 nan 0.000 0.502 326 G N -0.156 108.608 108.800 -0.061 0.000 2.179 326 G HA2 -0.122 3.859 3.960 0.034 0.000 0.260 326 G HA3 -0.122 3.859 3.960 0.034 0.000 0.260 326 G C 0.497 175.370 174.900 -0.046 0.000 0.977 326 G CA 1.209 46.273 45.100 -0.061 0.000 0.641 326 G HN 1.937 nan 8.290 nan 0.000 0.533 327 T N -0.638 113.895 114.554 -0.034 0.000 2.906 327 T HA 0.536 4.907 4.350 0.034 0.000 0.295 327 T C 0.515 175.251 174.700 0.060 0.000 1.075 327 T CA 0.452 62.563 62.100 0.018 0.000 1.005 327 T CB 1.596 70.490 68.868 0.043 0.000 1.136 327 T HN 0.223 nan 8.240 nan 0.000 0.498 328 D N 0.998 121.456 120.400 0.098 0.000 2.369 328 D HA 0.067 4.727 4.640 0.034 0.000 0.211 328 D C 0.140 176.534 176.300 0.158 0.000 1.077 328 D CA -0.245 53.827 54.000 0.121 0.000 0.842 328 D CB 0.015 40.891 40.800 0.126 0.000 0.947 328 D HN 0.417 nan 8.370 nan 0.000 0.509 329 D N 1.016 121.539 120.400 0.204 0.000 2.412 329 D HA 0.018 4.679 4.640 0.034 0.000 0.257 329 D C 0.921 177.373 176.300 0.254 0.000 1.217 329 D CA -0.028 54.101 54.000 0.214 0.000 0.897 329 D CB 0.838 41.807 40.800 0.281 0.000 1.132 329 D HN 0.112 nan 8.370 nan 0.000 0.493 330 L N 3.347 124.653 121.223 0.139 0.000 2.607 330 L HA 0.194 4.555 4.340 0.034 0.000 0.228 330 L C 1.143 178.057 176.870 0.074 0.000 1.123 330 L CA -0.178 54.758 54.840 0.160 0.000 0.890 330 L CB 0.041 42.242 42.059 0.236 0.000 1.103 330 L HN 0.126 nan 8.230 nan 0.000 0.468 331 R N 1.695 122.165 120.500 -0.050 0.000 2.458 331 R HA -0.014 4.347 4.340 0.034 0.000 0.303 331 R C 0.113 176.351 176.300 -0.103 0.000 1.013 331 R CA 0.138 56.169 56.100 -0.116 0.000 1.026 331 R CB -0.111 30.083 30.300 -0.176 0.000 0.948 331 R HN 0.182 nan 8.270 nan 0.000 0.417 332 E N 0.318 120.497 120.200 -0.035 0.000 2.328 332 E HA -0.244 4.126 4.350 0.034 0.000 0.233 332 E C -0.605 176.002 176.600 0.012 0.000 1.219 332 E CA 0.635 57.023 56.400 -0.019 0.000 0.717 332 E CB -0.750 28.921 29.700 -0.049 0.000 1.210 332 E HN 0.516 nan 8.360 nan 0.000 0.381 333 S N 0.280 116.030 115.700 0.083 0.000 2.505 333 S HA 0.221 4.712 4.470 0.034 0.000 0.276 333 S C -1.305 173.385 174.600 0.150 0.000 1.274 333 S CA -1.456 56.851 58.200 0.179 0.000 1.053 333 S CB 1.001 64.341 63.200 0.234 0.000 0.919 333 S HN -0.070 nan 8.310 nan 0.000 0.490 334 P HA -0.025 nan 4.420 nan 0.000 0.222 334 P C 1.120 178.605 177.300 0.308 0.000 1.147 334 P CA 0.869 64.036 63.100 0.112 0.000 0.790 334 P CB 0.062 31.705 31.700 -0.095 0.000 0.780 335 L N -1.626 119.795 121.223 0.330 0.000 2.109 335 L HA -0.086 4.275 4.340 0.034 0.000 0.207 335 L C 2.310 179.288 176.870 0.179 0.000 1.086 335 L CA 0.965 55.968 54.840 0.272 0.000 0.760 335 L CB -0.962 41.235 42.059 0.230 0.000 0.910 335 L HN -0.147 nan 8.230 nan 0.000 0.437 336 V N 0.047 120.057 119.914 0.159 0.000 2.358 336 V HA -0.278 3.863 4.120 0.034 0.000 0.246 336 V C 2.484 178.641 176.094 0.105 0.000 1.047 336 V CA 1.911 64.278 62.300 0.112 0.000 1.035 336 V CB -0.403 31.489 31.823 0.115 0.000 0.658 336 V HN 0.492 nan 8.190 nan 0.000 0.452 337 E N 0.003 120.272 120.200 0.114 0.000 2.058 337 E HA -0.246 4.125 4.350 0.034 0.000 0.194 337 E C 2.324 178.990 176.600 0.111 0.000 0.997 337 E CA 1.511 57.966 56.400 0.092 0.000 0.801 337 E CB -0.143 29.592 29.700 0.059 0.000 0.746 337 E HN 0.522 nan 8.360 nan 0.000 0.450 338 L N 0.252 121.575 121.223 0.167 0.000 2.042 338 L HA -0.204 4.157 4.340 0.034 0.000 0.210 338 L C 2.538 179.498 176.870 0.150 0.000 1.076 338 L CA 1.402 56.358 54.840 0.193 0.000 0.749 338 L CB -0.501 41.694 42.059 0.227 0.000 0.893 338 L HN 0.275 nan 8.230 nan 0.000 0.432 339 A N -0.186 122.702 122.820 0.113 0.000 1.883 339 A HA -0.275 4.065 4.320 0.034 0.000 0.217 339 A C 2.007 179.652 177.584 0.102 0.000 1.186 339 A CA 1.979 54.067 52.037 0.085 0.000 0.624 339 A CB -0.585 18.446 19.000 0.052 0.000 0.822 339 A HN 0.554 nan 8.150 nan 0.000 0.444 340 E N -0.730 119.530 120.200 0.100 0.000 2.110 340 E HA -0.194 4.176 4.350 0.034 0.000 0.193 340 E C 2.105 178.777 176.600 0.121 0.000 0.988 340 E CA 1.461 57.936 56.400 0.125 0.000 0.804 340 E CB -0.300 29.481 29.700 0.134 0.000 0.745 340 E HN 0.683 nan 8.360 nan 0.000 0.458 341 M N 0.384 120.043 119.600 0.098 0.000 2.117 341 M HA -0.188 4.313 4.480 0.034 0.000 0.262 341 M C 2.291 178.745 176.300 0.257 0.000 1.065 341 M CA 1.403 56.737 55.300 0.057 0.000 1.114 341 M CB -0.259 32.282 32.600 -0.099 0.000 1.361 341 M HN 0.118 nan 8.290 nan 0.000 0.408 342 L N -0.180 121.221 121.223 0.296 0.000 2.056 342 L HA -0.194 4.167 4.340 0.034 0.000 0.207 342 L C 2.346 179.406 176.870 0.316 0.000 1.078 342 L CA 1.179 56.184 54.840 0.275 0.000 0.749 342 L CB -0.562 41.540 42.059 0.071 0.000 0.901 342 L HN 0.284 nan 8.230 nan 0.000 0.433 343 I N -0.113 120.587 120.570 0.217 0.000 2.226 343 I HA -0.222 3.969 4.170 0.034 0.000 0.245 343 I C 2.597 178.823 176.117 0.182 0.000 1.100 343 I CA 1.509 62.923 61.300 0.190 0.000 1.374 343 I CB -0.859 37.240 38.000 0.165 0.000 1.057 343 I HN 0.282 nan 8.210 nan 0.000 0.413 344 G N 0.571 109.473 108.800 0.171 0.000 2.448 344 G HA2 -0.189 3.792 3.960 0.034 0.000 0.219 344 G HA3 -0.189 3.792 3.960 0.034 0.000 0.219 344 G C 1.595 176.587 174.900 0.154 0.000 1.127 344 G CA 0.502 45.679 45.100 0.129 0.000 0.766 344 G HN 0.223 nan 8.290 nan 0.000 0.552 345 K N 0.188 120.746 120.400 0.263 0.000 2.387 345 K HA 0.196 4.536 4.320 0.034 0.000 0.198 345 K C 1.429 178.140 176.600 0.184 0.000 1.022 345 K CA 0.474 56.944 56.287 0.304 0.000 1.128 345 K CB 0.570 33.410 32.500 0.567 0.000 0.853 345 K HN 0.340 nan 8.250 nan 0.000 0.523 346 G N 1.258 110.143 108.800 0.142 0.000 2.141 346 G HA2 -0.280 3.701 3.960 0.034 0.000 0.242 346 G HA3 -0.280 3.701 3.960 0.034 0.000 0.242 346 G C -0.188 174.670 174.900 -0.071 0.000 0.982 346 G CA -0.175 44.928 45.100 0.005 0.000 0.662 346 G HN 0.241 nan 8.290 nan 0.000 0.527 347 Y N 0.483 120.812 120.300 0.049 0.000 2.379 347 Y HA 0.397 4.968 4.550 0.034 0.000 0.337 347 Y C 1.117 177.030 175.900 0.022 0.000 1.238 347 Y CA 0.142 58.258 58.100 0.027 0.000 1.405 347 Y CB 0.690 39.163 38.460 0.021 0.000 1.310 347 Y HN 0.231 nan 8.280 nan 0.000 0.569 348 E N 3.410 123.689 120.200 0.132 0.000 1.936 348 E HA 0.247 4.617 4.350 0.034 0.000 0.267 348 E C -1.620 175.036 176.600 0.093 0.000 1.076 348 E CA -0.561 55.886 56.400 0.079 0.000 0.870 348 E CB 0.076 29.799 29.700 0.038 0.000 1.093 348 E HN 0.435 nan 8.360 nan 0.000 0.411 349 L N 4.835 126.112 121.223 0.089 0.000 2.295 349 L HA 0.431 4.792 4.340 0.034 0.000 0.285 349 L C -0.839 176.057 176.870 0.043 0.000 1.035 349 L CA -0.298 54.582 54.840 0.067 0.000 0.806 349 L CB 1.041 43.145 42.059 0.075 0.000 1.214 349 L HN 0.396 nan 8.230 nan 0.000 0.426 350 R N 6.246 126.764 120.500 0.030 0.000 2.599 350 R HA 0.669 5.029 4.340 0.034 0.000 0.295 350 R C -1.275 175.047 176.300 0.037 0.000 0.963 350 R CA -0.773 55.347 56.100 0.032 0.000 0.883 350 R CB 1.920 32.236 30.300 0.027 0.000 1.171 350 R HN 0.596 nan 8.270 nan 0.000 0.450 351 I N 2.467 123.069 120.570 0.054 0.000 2.545 351 I HA 0.384 4.575 4.170 0.034 0.000 0.292 351 I C -0.983 175.214 176.117 0.133 0.000 1.040 351 I CA -0.897 60.445 61.300 0.071 0.000 1.068 351 I CB 1.889 39.915 38.000 0.043 0.000 1.251 351 I HN 0.459 nan 8.210 nan 0.000 0.424 352 F N 5.876 125.830 119.950 0.007 0.000 2.467 352 F HA 0.556 5.103 4.527 0.034 0.000 0.336 352 F C -0.904 174.965 175.800 0.114 0.000 1.123 352 F CA -0.176 57.855 58.000 0.051 0.000 0.964 352 F CB 1.092 40.115 39.000 0.039 0.000 1.136 352 F HN 0.376 nan 8.300 nan 0.000 0.447 353 D N 6.215 126.296 120.400 -0.531 0.000 2.419 353 D HA 0.122 4.783 4.640 0.034 0.000 0.219 353 D C 0.511 176.528 176.300 -0.472 0.000 1.349 353 D CA -0.365 53.434 54.000 -0.335 0.000 0.964 353 D CB 1.152 41.929 40.800 -0.039 0.000 1.463 353 D HN 0.829 nan 8.370 nan 0.000 0.573 354 R N 2.770 122.950 120.500 -0.534 0.000 2.152 354 R HA -0.104 4.257 4.340 0.034 0.000 0.232 354 R C 0.665 176.922 176.300 -0.071 0.000 1.117 354 R CA 1.182 57.109 56.100 -0.287 0.000 0.981 354 R CB -0.322 29.907 30.300 -0.117 0.000 0.870 354 R HN 0.204 nan 8.270 nan 0.000 0.451 355 N N 0.889 119.564 118.700 -0.041 0.000 2.135 355 N HA -0.072 4.689 4.740 0.034 0.000 0.186 355 N C 1.745 177.310 175.510 0.091 0.000 1.027 355 N CA 1.243 54.311 53.050 0.030 0.000 0.849 355 N CB -0.010 38.488 38.487 0.018 0.000 1.002 355 N HN -0.064 nan 8.380 nan 0.000 0.425 356 V N 1.090 121.035 119.914 0.052 0.000 2.427 356 V HA -0.180 3.960 4.120 0.034 0.000 0.248 356 V C 2.265 178.391 176.094 0.055 0.000 1.051 356 V CA 1.549 63.890 62.300 0.068 0.000 1.048 356 V CB -0.529 31.326 31.823 0.054 0.000 0.666 356 V HN 0.281 nan 8.190 nan 0.000 0.456 357 E N -0.166 120.039 120.200 0.009 0.000 2.085 357 E HA -0.284 4.086 4.350 0.034 0.000 0.194 357 E C 2.080 178.728 176.600 0.080 0.000 0.994 357 E CA 1.898 58.302 56.400 0.007 0.000 0.801 357 E CB -0.427 29.240 29.700 -0.054 0.000 0.743 357 E HN 0.682 nan 8.360 nan 0.000 0.453 358 Y N 0.117 120.430 120.300 0.022 0.000 2.163 358 Y HA -0.140 4.431 4.550 0.034 0.000 0.288 358 Y C 2.103 178.079 175.900 0.128 0.000 1.136 358 Y CA 1.880 60.044 58.100 0.108 0.000 1.147 358 Y CB -0.608 37.899 38.460 0.078 0.000 0.987 358 Y HN 0.141 nan 8.280 nan 0.000 0.509 359 A N 0.452 123.428 122.820 0.261 0.000 2.019 359 A HA -0.218 4.123 4.320 0.034 0.000 0.219 359 A C 2.291 179.900 177.584 0.042 0.000 1.164 359 A CA 1.656 53.795 52.037 0.169 0.000 0.644 359 A CB -0.842 18.262 19.000 0.175 0.000 0.805 359 A HN 0.569 nan 8.150 nan 0.000 0.449 360 R N -0.128 120.379 120.500 0.011 0.000 2.159 360 R HA -0.121 4.240 4.340 0.034 0.000 0.237 360 R C 1.517 177.752 176.300 -0.109 0.000 1.131 360 R CA 2.025 58.108 56.100 -0.029 0.000 0.982 360 R CB -0.163 30.120 30.300 -0.028 0.000 0.868 360 R HN 0.544 nan 8.270 nan 0.000 0.453 361 V N -3.926 115.850 119.914 -0.230 0.000 3.612 361 V HA 0.309 4.449 4.120 0.034 0.000 0.268 361 V C 0.113 175.804 176.094 -0.671 0.000 1.365 361 V CA -0.333 61.708 62.300 -0.432 0.000 1.044 361 V CB 0.098 31.625 31.823 -0.492 0.000 0.820 361 V HN 0.108 nan 8.190 nan 0.000 0.444 362 H N 0.775 119.690 119.070 -0.258 0.000 2.690 362 H HA 0.742 5.319 4.556 0.034 0.000 0.368 362 H C 0.485 175.767 175.328 -0.077 0.000 1.150 362 H CA 0.176 56.082 56.048 -0.236 0.000 1.174 362 H CB 1.948 31.404 29.762 -0.511 0.000 1.684 362 H HN 0.513 nan 8.280 nan 0.000 0.538 363 G N 0.155 109.019 108.800 0.106 0.000 2.549 363 G HA2 -0.016 3.964 3.960 0.034 0.000 0.404 363 G HA3 -0.016 3.964 3.960 0.034 0.000 0.404 363 G C 0.008 174.947 174.900 0.066 0.000 1.292 363 G CA -0.070 45.094 45.100 0.106 0.000 0.935 363 G HN 0.751 nan 8.290 nan 0.000 0.512 364 A N -0.666 122.195 122.820 0.067 0.000 2.387 364 A HA 0.434 4.775 4.320 0.034 0.000 0.234 364 A C 1.400 179.017 177.584 0.055 0.000 1.253 364 A CA 1.057 53.124 52.037 0.051 0.000 0.894 364 A CB -0.131 18.896 19.000 0.044 0.000 0.963 364 A HN 0.523 nan 8.150 nan 0.000 0.508 365 N N -0.123 118.619 118.700 0.071 0.000 2.184 365 N HA 0.046 4.806 4.740 0.034 0.000 0.206 365 N C 0.926 176.509 175.510 0.120 0.000 1.151 365 N CA 0.012 53.120 53.050 0.096 0.000 0.878 365 N CB 0.214 38.762 38.487 0.101 0.000 1.014 365 N HN 0.426 nan 8.380 nan 0.000 0.512 366 K N 1.512 121.954 120.400 0.071 0.000 2.090 366 K HA -0.283 4.057 4.320 0.034 0.000 0.218 366 K C 1.981 178.613 176.600 0.053 0.000 1.055 366 K CA 2.420 58.732 56.287 0.042 0.000 0.941 366 K CB -0.321 32.180 32.500 0.003 0.000 0.722 366 K HN 0.384 nan 8.250 nan 0.000 0.458 367 E N 0.991 121.230 120.200 0.065 0.000 2.110 367 E HA -0.222 4.149 4.350 0.034 0.000 0.193 367 E C 1.672 178.324 176.600 0.086 0.000 0.988 367 E CA 1.589 58.025 56.400 0.061 0.000 0.804 367 E CB -0.988 28.748 29.700 0.060 0.000 0.745 367 E HN 0.535 nan 8.360 nan 0.000 0.458 368 Y N 0.379 120.690 120.300 0.017 0.000 2.163 368 Y HA -0.035 4.536 4.550 0.034 0.000 0.288 368 Y C 2.252 178.167 175.900 0.025 0.000 1.136 368 Y CA 1.865 59.979 58.100 0.024 0.000 1.147 368 Y CB -0.163 38.313 38.460 0.026 0.000 0.987 368 Y HN 0.201 nan 8.280 nan 0.000 0.509 369 I N 0.103 120.705 120.570 0.054 0.000 2.226 369 I HA -0.254 3.936 4.170 0.034 0.000 0.245 369 I C 2.128 178.194 176.117 -0.085 0.000 1.100 369 I CA 1.538 62.819 61.300 -0.033 0.000 1.374 369 I CB -0.297 37.738 38.000 0.058 0.000 1.057 369 I HN 0.264 nan 8.210 nan 0.000 0.413 370 E N 0.028 120.200 120.200 -0.046 0.000 2.170 370 E HA -0.013 4.357 4.350 0.034 0.000 0.191 370 E C 2.107 178.680 176.600 -0.045 0.000 0.981 370 E CA 0.912 57.288 56.400 -0.040 0.000 0.830 370 E CB 0.194 29.881 29.700 -0.023 0.000 0.775 370 E HN 0.374 nan 8.360 nan 0.000 0.470 371 S N -0.276 115.391 115.700 -0.054 0.000 2.539 371 S HA 0.072 4.562 4.470 0.034 0.000 0.226 371 S C 2.005 176.569 174.600 -0.061 0.000 1.054 371 S CA 0.620 58.796 58.200 -0.039 0.000 0.910 371 S CB 0.590 63.782 63.200 -0.013 0.000 0.818 371 S HN 0.282 nan 8.310 nan 0.000 0.490 372 K N 1.836 122.148 120.400 -0.148 0.000 2.099 372 K HA 0.330 4.671 4.320 0.034 0.000 0.203 372 K C 1.282 177.790 176.600 -0.152 0.000 1.047 372 K CA 1.200 57.374 56.287 -0.189 0.000 0.963 372 K CB -0.900 31.389 32.500 -0.352 0.000 0.759 372 K HN 0.617 nan 8.250 nan 0.000 0.451 373 I N -2.616 117.789 120.570 -0.274 0.000 3.158 373 I HA 0.309 4.500 4.170 0.034 0.000 0.344 373 I C -1.977 174.060 176.117 -0.133 0.000 1.459 373 I CA -1.570 59.643 61.300 -0.146 0.000 0.956 373 I CB 1.639 39.441 38.000 -0.330 0.000 1.793 373 I HN -0.082 nan 8.210 nan 0.000 0.522 374 P HA -0.212 nan 4.420 nan 0.000 0.220 374 P C 1.378 178.694 177.300 0.026 0.000 1.148 374 P CA 1.624 64.725 63.100 0.002 0.000 0.803 374 P CB -0.331 31.384 31.700 0.025 0.000 0.782 375 H N -0.829 118.221 119.070 -0.033 0.000 2.489 375 H HA 0.014 4.591 4.556 0.034 0.000 0.293 375 H C 1.438 176.767 175.328 0.002 0.000 1.066 375 H CA 0.820 56.862 56.048 -0.011 0.000 1.305 375 H CB -1.328 28.430 29.762 -0.006 0.000 1.386 375 H HN 0.033 nan 8.280 nan 0.000 0.551 376 V N 1.094 120.740 119.914 -0.446 0.000 2.627 376 V HA -0.125 4.015 4.120 0.034 0.000 0.239 376 V C 2.830 178.846 176.094 -0.131 0.000 1.077 376 V CA 1.277 63.404 62.300 -0.288 0.000 1.103 376 V CB -0.089 31.523 31.823 -0.352 0.000 0.802 376 V HN 0.588 nan 8.190 nan 0.000 0.482 377 S N 1.578 117.203 115.700 -0.125 0.000 2.399 377 S HA -0.182 4.308 4.470 0.034 0.000 0.231 377 S C 2.051 176.630 174.600 -0.035 0.000 1.022 377 S CA 1.609 59.771 58.200 -0.062 0.000 0.983 377 S CB -0.710 62.454 63.200 -0.060 0.000 0.803 377 S HN 0.694 nan 8.310 nan 0.000 0.480 378 S N 1.874 117.556 115.700 -0.030 0.000 2.500 378 S HA 0.120 4.611 4.470 0.034 0.000 0.239 378 S C 1.547 176.147 174.600 0.001 0.000 0.989 378 S CA 0.682 58.877 58.200 -0.008 0.000 0.951 378 S CB -0.825 62.378 63.200 0.004 0.000 0.759 378 S HN 0.603 nan 8.310 nan 0.000 0.523 379 L N 0.549 121.771 121.223 -0.003 0.000 2.592 379 L HA 0.360 4.720 4.340 0.034 0.000 0.227 379 L C 0.395 177.276 176.870 0.019 0.000 1.127 379 L CA -0.176 54.671 54.840 0.012 0.000 0.884 379 L CB -0.381 41.686 42.059 0.013 0.000 1.065 379 L HN 0.246 nan 8.230 nan 0.000 0.457 380 L N 0.961 122.189 121.223 0.010 0.000 2.455 380 L HA 0.107 4.468 4.340 0.034 0.000 0.272 380 L C -0.332 176.558 176.870 0.034 0.000 1.174 380 L CA 0.063 54.912 54.840 0.014 0.000 0.869 380 L CB 0.902 42.955 42.059 -0.010 0.000 1.130 380 L HN -0.160 nan 8.230 nan 0.000 0.474 381 V N 2.578 122.534 119.914 0.071 0.000 2.540 381 V HA 0.176 4.316 4.120 0.034 0.000 0.302 381 V C 0.621 176.815 176.094 0.166 0.000 1.035 381 V CA -0.359 62.004 62.300 0.106 0.000 0.873 381 V CB 1.798 33.691 31.823 0.118 0.000 0.992 381 V HN 0.891 nan 8.190 nan 0.000 0.428 382 S N 1.852 117.634 115.700 0.136 0.000 2.387 382 S HA -0.076 4.415 4.470 0.034 0.000 0.226 382 S C 0.683 175.472 174.600 0.314 0.000 1.026 382 S CA 0.878 59.176 58.200 0.162 0.000 0.972 382 S CB -0.072 63.192 63.200 0.106 0.000 0.814 382 S HN 0.911 nan 8.310 nan 0.000 0.477 383 D N 0.971 121.515 120.400 0.240 0.000 2.317 383 D HA 0.245 4.905 4.640 0.034 0.000 0.234 383 D C 0.743 177.103 176.300 0.100 0.000 1.112 383 D CA -0.487 53.619 54.000 0.176 0.000 0.840 383 D CB 1.034 41.885 40.800 0.085 0.000 1.078 383 D HN -0.068 nan 8.370 nan 0.000 0.486 384 L N 4.289 125.440 121.223 -0.120 0.000 2.043 384 L HA -0.147 4.213 4.340 0.034 0.000 0.212 384 L C 1.186 177.915 176.870 -0.235 0.000 1.075 384 L CA 1.966 56.496 54.840 -0.516 0.000 0.752 384 L CB -0.498 41.026 42.059 -0.892 0.000 0.891 384 L HN 0.398 nan 8.230 nan 0.000 0.432 385 D N -0.421 119.897 120.400 -0.137 0.000 2.190 385 D HA -0.243 4.417 4.640 0.034 0.000 0.200 385 D C 2.091 178.356 176.300 -0.060 0.000 0.992 385 D CA 1.475 55.423 54.000 -0.088 0.000 0.854 385 D CB 0.015 40.784 40.800 -0.051 0.000 0.936 385 D HN 0.643 nan 8.370 nan 0.000 0.462 386 E N 0.138 120.319 120.200 -0.031 0.000 2.072 386 E HA -0.100 4.270 4.350 0.034 0.000 0.190 386 E C 2.032 178.622 176.600 -0.017 0.000 0.982 386 E CA 0.462 56.856 56.400 -0.010 0.000 0.803 386 E CB 0.231 29.943 29.700 0.021 0.000 0.755 386 E HN -0.007 nan 8.360 nan 0.000 0.453 387 V N 0.703 120.605 119.914 -0.019 0.000 2.332 387 V HA -0.252 3.889 4.120 0.034 0.000 0.248 387 V C 2.396 178.448 176.094 -0.069 0.000 1.055 387 V CA 1.424 63.708 62.300 -0.027 0.000 1.038 387 V CB -0.323 31.489 31.823 -0.018 0.000 0.651 387 V HN 0.205 nan 8.190 nan 0.000 0.450 388 V N 0.253 120.106 119.914 -0.102 0.000 2.261 388 V HA -0.256 3.884 4.120 0.034 0.000 0.246 388 V C 2.726 178.773 176.094 -0.078 0.000 1.047 388 V CA 2.158 64.392 62.300 -0.111 0.000 1.015 388 V CB -1.169 30.576 31.823 -0.130 0.000 0.642 388 V HN 0.558 nan 8.190 nan 0.000 0.446 389 A N -0.774 122.010 122.820 -0.061 0.000 1.933 389 A HA -0.200 4.140 4.320 0.034 0.000 0.218 389 A C 2.388 179.950 177.584 -0.036 0.000 1.175 389 A CA 2.319 54.329 52.037 -0.045 0.000 0.628 389 A CB -0.577 18.403 19.000 -0.034 0.000 0.814 389 A HN 0.502 nan 8.150 nan 0.000 0.444 390 S N -0.407 115.274 115.700 -0.031 0.000 2.528 390 S HA 0.140 4.631 4.470 0.034 0.000 0.219 390 S C 0.677 175.263 174.600 -0.024 0.000 0.985 390 S CA 0.209 58.396 58.200 -0.021 0.000 0.914 390 S CB -0.027 63.167 63.200 -0.011 0.000 0.776 390 S HN 0.492 nan 8.310 nan 0.000 0.526 391 S N 1.342 117.020 115.700 -0.037 0.000 2.593 391 S HA 0.337 4.828 4.470 0.034 0.000 0.297 391 S C 0.104 174.672 174.600 -0.054 0.000 1.112 391 S CA -0.780 57.396 58.200 -0.041 0.000 1.043 391 S CB 1.312 64.479 63.200 -0.055 0.000 1.054 391 S HN 0.160 nan 8.310 nan 0.000 0.516 392 D N 0.485 120.854 120.400 -0.051 0.000 2.324 392 D HA 0.120 4.781 4.640 0.034 0.000 0.212 392 D C 0.061 176.292 176.300 -0.115 0.000 0.984 392 D CA 0.791 54.750 54.000 -0.068 0.000 0.885 392 D CB 0.316 41.089 40.800 -0.045 0.000 0.996 392 D HN 0.222 nan 8.370 nan 0.000 0.505 393 V N 2.016 121.860 119.914 -0.116 0.000 2.448 393 V HA 0.360 4.501 4.120 0.034 0.000 0.295 393 V C -0.262 175.743 176.094 -0.148 0.000 1.025 393 V CA -0.635 61.563 62.300 -0.170 0.000 0.859 393 V CB 2.155 33.879 31.823 -0.165 0.000 0.988 393 V HN -0.055 nan 8.190 nan 0.000 0.431 394 L N 5.382 126.504 121.223 -0.169 0.000 2.333 394 L HA 0.631 4.992 4.340 0.034 0.000 0.280 394 L C -0.648 176.109 176.870 -0.189 0.000 1.004 394 L CA -0.747 53.986 54.840 -0.179 0.000 0.820 394 L CB 2.080 44.022 42.059 -0.195 0.000 1.247 394 L HN 0.357 nan 8.230 nan 0.000 0.416 395 V N 4.940 124.737 119.914 -0.194 0.000 2.347 395 V HA 0.313 4.454 4.120 0.034 0.000 0.280 395 V C 0.186 176.153 176.094 -0.211 0.000 1.021 395 V CA -0.474 61.715 62.300 -0.184 0.000 0.847 395 V CB 1.548 33.269 31.823 -0.170 0.000 0.990 395 V HN 0.516 nan 8.190 nan 0.000 0.444 396 L N 4.852 125.981 121.223 -0.157 0.000 2.334 396 L HA 0.395 4.756 4.340 0.034 0.000 0.286 396 L C 1.467 178.378 176.870 0.069 0.000 1.108 396 L CA 0.066 54.852 54.840 -0.090 0.000 0.875 396 L CB 0.473 42.552 42.059 0.033 0.000 1.246 396 L HN 0.808 nan 8.230 nan 0.000 0.439 397 G N 2.828 111.671 108.800 0.071 0.000 2.510 397 G HA2 -0.050 3.931 3.960 0.034 0.000 0.212 397 G HA3 -0.050 3.931 3.960 0.034 0.000 0.212 397 G C 0.468 175.512 174.900 0.241 0.000 1.151 397 G CA 0.180 45.334 45.100 0.090 0.000 0.817 397 G HN 0.647 nan 8.290 nan 0.000 0.534 398 N N -1.719 117.211 118.700 0.383 0.000 2.831 398 N HA 0.450 5.211 4.740 0.034 0.000 0.276 398 N C 0.319 176.080 175.510 0.418 0.000 1.416 398 N CA -0.258 52.991 53.050 0.332 0.000 0.799 398 N CB 0.731 39.353 38.487 0.224 0.000 1.554 398 N HN -0.052 nan 8.380 nan 0.000 0.541 399 G N -0.800 108.117 108.800 0.194 0.000 3.530 399 G HA2 0.039 4.020 3.960 0.034 0.000 0.269 399 G HA3 0.039 4.020 3.960 0.034 0.000 0.269 399 G C -0.476 174.457 174.900 0.056 0.000 1.314 399 G CA -0.250 44.913 45.100 0.104 0.000 1.441 399 G HN 0.627 nan 8.290 nan 0.000 0.595 400 D N 0.467 120.823 120.400 -0.072 0.000 2.383 400 D HA 0.296 4.956 4.640 0.034 0.000 0.252 400 D C 1.527 177.637 176.300 -0.315 0.000 1.166 400 D CA 0.359 54.106 54.000 -0.422 0.000 0.879 400 D CB 1.123 41.323 40.800 -1.001 0.000 1.164 400 D HN 0.339 nan 8.370 nan 0.000 0.462 401 E N 3.905 124.020 120.200 -0.142 0.000 2.267 401 E HA -0.142 4.228 4.350 0.034 0.000 0.197 401 E C 2.130 178.693 176.600 -0.061 0.000 0.998 401 E CA 0.824 57.209 56.400 -0.025 0.000 0.830 401 E CB -0.611 29.072 29.700 -0.028 0.000 0.751 401 E HN 0.682 nan 8.360 nan 0.000 0.491 402 L N -0.822 120.284 121.223 -0.195 0.000 2.265 402 L HA -0.047 4.314 4.340 0.034 0.000 0.215 402 L C 1.988 178.861 176.870 0.005 0.000 1.117 402 L CA 0.782 55.560 54.840 -0.104 0.000 0.782 402 L CB -0.236 41.780 42.059 -0.073 0.000 0.914 402 L HN 0.315 nan 8.230 nan 0.000 0.441 403 F N -1.580 118.287 119.950 -0.138 0.000 2.710 403 F HA -0.015 4.533 4.527 0.034 0.000 0.298 403 F C 2.218 177.774 175.800 -0.406 0.000 1.137 403 F CA -0.125 57.636 58.000 -0.399 0.000 1.444 403 F CB -1.396 37.143 39.000 -0.769 0.000 1.111 403 F HN -0.190 nan 8.300 nan 0.000 0.580 404 V N 0.468 120.392 119.914 0.016 0.000 2.332 404 V HA -0.322 3.819 4.120 0.034 0.000 0.248 404 V C 2.273 178.382 176.094 0.026 0.000 1.055 404 V CA 2.349 64.711 62.300 0.104 0.000 1.038 404 V CB -0.584 31.335 31.823 0.161 0.000 0.651 404 V HN 0.224 nan 8.190 nan 0.000 0.450 405 D N -0.218 120.184 120.400 0.003 0.000 2.117 405 D HA -0.191 4.469 4.640 0.034 0.000 0.197 405 D C 1.957 178.237 176.300 -0.034 0.000 0.987 405 D CA 1.262 55.255 54.000 -0.012 0.000 0.829 405 D CB -0.155 40.635 40.800 -0.017 0.000 0.961 405 D HN 0.311 nan 8.370 nan 0.000 0.460 406 L N -0.128 121.056 121.223 -0.064 0.000 2.083 406 L HA -0.083 4.277 4.340 0.034 0.000 0.209 406 L C 2.040 178.861 176.870 -0.081 0.000 1.083 406 L CA 1.401 56.185 54.840 -0.094 0.000 0.752 406 L CB -0.447 41.521 42.059 -0.153 0.000 0.899 406 L HN 0.043 nan 8.230 nan 0.000 0.433 407 V N 0.170 120.039 119.914 -0.074 0.000 2.453 407 V HA -0.165 3.976 4.120 0.034 0.000 0.247 407 V C 2.209 178.306 176.094 0.004 0.000 1.048 407 V CA 1.680 63.963 62.300 -0.029 0.000 1.049 407 V CB -0.872 30.960 31.823 0.015 0.000 0.672 407 V HN 0.497 nan 8.190 nan 0.000 0.457 408 N N 0.729 119.433 118.700 0.007 0.000 2.354 408 N HA 0.006 4.767 4.740 0.034 0.000 0.179 408 N C 0.997 176.509 175.510 0.004 0.000 1.021 408 N CA 1.350 54.408 53.050 0.013 0.000 0.887 408 N CB -0.155 38.341 38.487 0.015 0.000 0.974 408 N HN 0.607 nan 8.380 nan 0.000 0.437 409 K N 0.765 121.159 120.400 -0.010 0.000 2.753 409 K HA 0.383 4.724 4.320 0.034 0.000 0.185 409 K C -0.484 176.099 176.600 -0.028 0.000 1.071 409 K CA -0.573 55.705 56.287 -0.015 0.000 0.999 409 K CB -0.512 31.979 32.500 -0.015 0.000 1.244 409 K HN -0.043 nan 8.250 nan 0.000 0.594 410 T N 4.221 118.759 114.554 -0.028 0.000 2.761 410 T HA 0.386 4.757 4.350 0.034 0.000 0.296 410 T C -2.066 172.610 174.700 -0.039 0.000 0.934 410 T CA -0.921 61.154 62.100 -0.042 0.000 1.091 410 T CB 0.785 69.629 68.868 -0.040 0.000 0.896 410 T HN 0.455 nan 8.240 nan 0.000 0.515 411 P HA 0.144 nan 4.420 nan 0.000 0.267 411 P C -0.176 177.100 177.300 -0.040 0.000 1.200 411 P CA -0.278 62.797 63.100 -0.041 0.000 0.772 411 P CB 0.339 32.011 31.700 -0.048 0.000 0.855 412 S N 0.894 116.575 115.700 -0.032 0.000 2.576 412 S HA 0.373 4.863 4.470 0.034 0.000 0.272 412 S C 1.362 175.940 174.600 -0.036 0.000 1.352 412 S CA 0.336 58.518 58.200 -0.030 0.000 1.021 412 S CB -0.011 63.175 63.200 -0.022 0.000 0.887 412 S HN 0.979 nan 8.310 nan 0.000 0.542 413 G N 0.480 109.259 108.800 -0.036 0.000 2.147 413 G HA2 -0.200 3.780 3.960 0.034 0.000 0.244 413 G HA3 -0.200 3.780 3.960 0.034 0.000 0.244 413 G C -0.270 174.595 174.900 -0.057 0.000 1.005 413 G CA -0.030 45.046 45.100 -0.040 0.000 0.713 413 G HN 0.495 nan 8.290 nan 0.000 0.515 414 K N -0.320 120.039 120.400 -0.069 0.000 2.267 414 K HA 0.701 5.042 4.320 0.034 0.000 0.246 414 K C -0.242 176.284 176.600 -0.124 0.000 0.954 414 K CA -0.886 55.343 56.287 -0.097 0.000 0.824 414 K CB 1.689 34.131 32.500 -0.096 0.000 1.167 414 K HN 0.026 nan 8.250 nan 0.000 0.431 415 K N 2.284 122.572 120.400 -0.187 0.000 2.413 415 K HA 0.462 4.802 4.320 0.034 0.000 0.257 415 K C -0.185 176.277 176.600 -0.231 0.000 0.946 415 K CA -0.486 55.645 56.287 -0.261 0.000 0.823 415 K CB 1.224 33.397 32.500 -0.546 0.000 1.109 415 K HN 0.483 nan 8.250 nan 0.000 0.427 416 L N 2.139 123.269 121.223 -0.155 0.000 2.325 416 L HA 0.502 4.863 4.340 0.034 0.000 0.279 416 L C -0.047 176.760 176.870 -0.105 0.000 1.054 416 L CA -1.269 53.497 54.840 -0.123 0.000 0.804 416 L CB 1.362 43.379 42.059 -0.071 0.000 1.200 416 L HN 0.088 nan 8.230 nan 0.000 0.436 417 V N 1.479 121.327 119.914 -0.110 0.000 2.326 417 V HA 0.185 4.325 4.120 0.034 0.000 0.281 417 V C -0.605 175.442 176.094 -0.078 0.000 1.015 417 V CA -0.476 61.765 62.300 -0.099 0.000 0.823 417 V CB 1.554 33.306 31.823 -0.118 0.000 1.009 417 V HN 0.636 nan 8.190 nan 0.000 0.436 418 D N 4.518 124.903 120.400 -0.025 0.000 2.359 418 D HA 0.350 5.011 4.640 0.034 0.000 0.230 418 D C 0.639 176.981 176.300 0.069 0.000 1.118 418 D CA -0.162 53.918 54.000 0.132 0.000 0.844 418 D CB 1.393 42.411 40.800 0.364 0.000 1.059 418 D HN 0.435 nan 8.370 nan 0.000 0.493 419 L N 2.856 124.122 121.223 0.072 0.000 2.607 419 L HA 0.134 4.494 4.340 0.034 0.000 0.228 419 L C 1.261 178.282 176.870 0.251 0.000 1.123 419 L CA -0.079 54.765 54.840 0.007 0.000 0.890 419 L CB 0.451 42.332 42.059 -0.297 0.000 1.103 419 L HN 0.307 nan 8.230 nan 0.000 0.468 420 V N -1.049 119.098 119.914 0.389 0.000 3.137 420 V HA 0.366 4.506 4.120 0.034 0.000 0.236 420 V C 1.309 177.496 176.094 0.155 0.000 1.260 420 V CA 0.866 63.328 62.300 0.269 0.000 1.244 420 V CB 0.890 32.824 31.823 0.185 0.000 1.016 420 V HN 0.444 nan 8.190 nan 0.000 0.477 421 G N -0.412 108.520 108.800 0.219 0.000 2.147 421 G HA2 -0.187 3.794 3.960 0.034 0.000 0.128 421 G HA3 -0.187 3.794 3.960 0.034 0.000 0.128 421 G C 0.329 175.091 174.900 -0.230 0.000 1.026 421 G CA 0.036 44.968 45.100 -0.281 0.000 0.693 421 G HN 0.261 nan 8.290 nan 0.000 0.499 422 F N 0.892 120.858 119.950 0.027 0.000 2.234 422 F HA 0.280 4.828 4.527 0.035 0.000 0.299 422 F C 2.229 178.010 175.800 -0.032 0.000 1.087 422 F CA 0.909 58.914 58.000 0.008 0.000 1.340 422 F CB -0.082 38.965 39.000 0.077 0.000 1.031 422 F HN 0.179 nan 8.300 nan 0.000 0.500 423 M N 1.979 121.694 119.600 0.191 0.000 2.303 423 M HA -0.000 4.501 4.480 0.034 0.000 0.350 423 M C -1.160 175.080 176.300 -0.100 0.000 1.518 423 M CA -1.229 54.134 55.300 0.104 0.000 1.070 423 M CB 0.130 32.891 32.600 0.269 0.000 1.910 423 M HN -0.178 nan 8.290 nan 0.000 0.458 424 P HA -0.155 nan 4.420 nan 0.000 0.217 424 P C 0.006 176.919 177.300 -0.644 0.000 1.151 424 P CA 1.694 64.545 63.100 -0.416 0.000 0.849 424 P CB 0.094 31.525 31.700 -0.448 0.000 0.787 425 H N -2.795 116.278 119.070 0.005 0.000 3.476 425 H HA 0.300 4.877 4.556 0.034 0.000 0.317 425 H C 0.474 175.869 175.328 0.111 0.000 1.674 425 H CA -0.264 55.800 56.048 0.027 0.000 1.247 425 H CB 0.180 29.964 29.762 0.037 0.000 1.740 425 H HN -0.133 nan 8.280 nan 0.000 0.667 426 T N -1.099 113.632 114.554 0.295 0.000 2.770 426 T HA 0.179 4.550 4.350 0.034 0.000 0.281 426 T C 0.383 175.233 174.700 0.250 0.000 0.981 426 T CA -0.663 61.615 62.100 0.298 0.000 0.955 426 T CB 0.163 69.153 68.868 0.204 0.000 1.060 426 T HN 0.370 nan 8.240 nan 0.000 0.531 427 T N 2.420 117.092 114.554 0.198 0.000 2.905 427 T HA 0.364 4.734 4.350 0.034 0.000 0.299 427 T C 0.784 175.535 174.700 0.085 0.000 1.024 427 T CA 0.258 62.424 62.100 0.110 0.000 1.151 427 T CB -0.227 68.664 68.868 0.038 0.000 0.987 427 T HN 0.966 nan 8.240 nan 0.000 0.535 428 T N -0.263 114.335 114.554 0.073 0.000 2.807 428 T HA 0.701 5.072 4.350 0.034 0.000 0.277 428 T C 1.596 176.320 174.700 0.040 0.000 1.006 428 T CA -0.410 61.721 62.100 0.052 0.000 1.006 428 T CB 1.195 70.096 68.868 0.054 0.000 1.274 428 T HN 0.367 nan 8.240 nan 0.000 0.569 429 A N -0.251 122.587 122.820 0.031 0.000 2.019 429 A HA 0.198 4.538 4.320 0.034 0.000 0.219 429 A C 2.514 180.113 177.584 0.024 0.000 1.164 429 A CA 2.173 54.228 52.037 0.029 0.000 0.644 429 A CB -1.527 17.486 19.000 0.020 0.000 0.805 429 A HN 1.140 nan 8.150 nan 0.000 0.449 430 Q N -1.619 118.188 119.800 0.013 0.000 2.378 430 Q HA 0.674 5.034 4.340 0.034 0.000 0.216 430 Q C 0.732 176.719 176.000 -0.021 0.000 0.892 430 Q CA 0.988 56.784 55.803 -0.013 0.000 0.931 430 Q CB -0.233 28.498 28.738 -0.011 0.000 1.086 430 Q HN 1.439 nan 8.270 nan 0.000 0.528 431 A N 1.063 123.891 122.820 0.012 0.000 2.427 431 A HA 0.614 4.955 4.320 0.034 0.000 0.298 431 A C -0.896 176.712 177.584 0.039 0.000 1.036 431 A CA -0.322 51.727 52.037 0.021 0.000 0.701 431 A CB 1.123 20.156 19.000 0.054 0.000 1.250 431 A HN 0.439 nan 8.150 nan 0.000 0.412 432 E N 2.110 122.313 120.200 0.006 0.000 2.248 432 E HA 0.670 5.040 4.350 0.034 0.000 0.267 432 E C -0.066 176.432 176.600 -0.169 0.000 0.877 432 E CA -0.828 55.545 56.400 -0.045 0.000 0.759 432 E CB 2.083 31.762 29.700 -0.035 0.000 1.182 432 E HN 0.730 nan 8.360 nan 0.000 0.418 433 G N 1.948 110.495 108.800 -0.422 0.000 2.412 433 G HA2 0.304 4.285 3.960 0.034 0.000 0.318 433 G HA3 0.304 4.285 3.960 0.034 0.000 0.318 433 G C 0.286 174.580 174.900 -1.010 0.000 1.146 433 G CA -0.880 43.521 45.100 -1.165 0.000 0.882 433 G HN 0.756 nan 8.290 nan 0.000 0.501 434 I N -0.249 119.695 120.570 -1.043 0.000 2.546 434 I HA -0.037 4.154 4.170 0.034 0.000 0.255 434 I C 0.855 176.685 176.117 -0.478 0.000 1.163 434 I CA 0.840 61.807 61.300 -0.556 0.000 1.457 434 I CB 0.289 38.111 38.000 -0.296 0.000 1.092 434 I HN 0.358 nan 8.210 nan 0.000 0.434 435 C N 0.249 119.103 119.300 -0.744 0.000 3.359 435 C HA 0.344 4.824 4.460 0.034 0.000 0.258 435 C C -0.567 174.554 174.990 0.218 0.000 1.840 435 C CA -0.847 58.105 59.018 -0.110 0.000 1.746 435 C CB -1.707 26.151 27.740 0.198 0.000 3.306 435 C HN 0.677 nan 8.230 nan 0.000 0.485 436 W N 0.000 121.317 121.300 0.029 0.000 2.388 436 W HA 0.000 4.680 4.660 0.034 0.000 0.303 436 W CA 0.000 57.362 57.345 0.029 0.000 1.226 436 W CB 0.000 29.477 29.460 0.028 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535