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 3f7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL SCKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYCARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 2 V N 3.263 123.174 119.914 -0.004 0.000 2.506 2 V HA -0.154 3.966 4.120 0.000 0.000 0.296 2 V C 1.638 177.728 176.094 -0.006 0.000 1.004 2 V CA 1.087 63.388 62.300 0.003 0.000 1.150 2 V CB -0.376 31.448 31.823 0.002 0.000 0.911 2 V HN 0.711 nan 8.190 nan 0.000 0.476 3 Q N 3.699 123.502 119.800 0.004 0.000 2.123 3 Q HA 0.020 4.360 4.340 0.000 0.000 0.199 3 Q C -0.352 175.634 176.000 -0.023 0.000 0.966 3 Q CA 0.784 56.583 55.803 -0.007 0.000 0.845 3 Q CB 0.151 28.898 28.738 0.016 0.000 0.907 3 Q HN 0.499 nan 8.270 nan 0.000 0.439 4 L N 1.248 122.461 121.223 -0.016 0.000 2.372 4 L HA 0.290 4.630 4.340 0.000 0.000 0.274 4 L C -0.912 175.944 176.870 -0.024 0.000 0.988 4 L CA -0.021 54.795 54.840 -0.040 0.000 0.833 4 L CB 1.949 43.972 42.059 -0.061 0.000 1.236 4 L HN -0.020 nan 8.230 nan 0.000 0.410 5 Q N 3.624 123.403 119.800 -0.036 0.000 2.325 5 Q HA 0.571 4.911 4.340 0.000 0.000 0.262 5 Q C -0.975 175.015 176.000 -0.016 0.000 0.968 5 Q CA -0.471 55.320 55.803 -0.019 0.000 0.877 5 Q CB 2.217 30.942 28.738 -0.022 0.000 1.253 5 Q HN 0.517 nan 8.270 nan 0.000 0.448 6 Q N 2.330 122.134 119.800 0.007 0.000 2.377 6 Q HA 0.491 4.831 4.340 0.000 0.000 0.271 6 Q C -2.411 173.602 176.000 0.022 0.000 1.077 6 Q CA -2.165 53.654 55.803 0.027 0.000 0.820 6 Q CB 1.733 30.503 28.738 0.053 0.000 1.347 6 Q HN 0.380 nan 8.270 nan 0.000 0.444 7 P HA 0.018 nan 4.420 nan 0.000 0.271 7 P C 0.536 177.832 177.300 -0.008 0.000 1.218 7 P CA 0.001 63.103 63.100 0.004 0.000 0.780 7 P CB 0.644 32.350 31.700 0.010 0.000 0.901 8 G N 1.072 109.852 108.800 -0.034 0.000 2.418 8 G HA2 0.176 4.136 3.960 0.000 0.000 0.217 8 G HA3 0.176 4.136 3.960 0.000 0.000 0.217 8 G C 0.330 175.190 174.900 -0.067 0.000 1.158 8 G CA 0.987 46.055 45.100 -0.053 0.000 0.771 8 G HN 0.811 nan 8.290 nan 0.000 0.545 9 A N -1.441 121.334 122.820 -0.077 0.000 2.610 9 A HA 0.715 5.035 4.320 0.000 0.000 0.291 9 A C -1.731 175.812 177.584 -0.069 0.000 1.086 9 A CA -0.633 51.354 52.037 -0.084 0.000 0.677 9 A CB 1.506 20.421 19.000 -0.141 0.000 1.278 9 A HN -0.003 nan 8.150 nan 0.000 0.414 10 E N 0.336 120.502 120.200 -0.056 0.000 2.287 10 E HA 0.399 4.749 4.350 0.000 0.000 0.274 10 E C -1.946 174.632 176.600 -0.037 0.000 0.896 10 E CA -0.508 55.867 56.400 -0.042 0.000 0.788 10 E CB 2.098 31.779 29.700 -0.031 0.000 1.244 10 E HN 0.559 nan 8.360 nan 0.000 0.408 11 L N 3.092 124.298 121.223 -0.027 0.000 2.282 11 L HA 0.497 4.837 4.340 0.000 0.000 0.288 11 L C -1.194 175.690 176.870 0.023 0.000 1.033 11 L CA -0.601 54.240 54.840 0.002 0.000 0.807 11 L CB 1.418 43.495 42.059 0.029 0.000 1.209 11 L HN 0.276 nan 8.230 nan 0.000 0.423 12 V N 4.895 124.831 119.914 0.037 0.000 2.638 12 V HA 0.450 4.570 4.120 0.000 0.000 0.306 12 V C -0.206 175.919 176.094 0.051 0.000 1.052 12 V CA -1.053 61.265 62.300 0.030 0.000 0.885 12 V CB 1.827 33.654 31.823 0.007 0.000 0.999 12 V HN 0.660 nan 8.190 nan 0.000 0.424 13 K N 5.267 125.693 120.400 0.044 0.000 2.270 13 K HA 0.324 4.644 4.320 0.000 0.000 0.276 13 K C -2.410 174.211 176.600 0.034 0.000 1.023 13 K CA -1.464 54.852 56.287 0.047 0.000 0.955 13 K CB 0.689 33.211 32.500 0.037 0.000 0.975 13 K HN 0.430 nan 8.250 nan 0.000 0.471 14 P HA -0.137 nan 4.420 nan 0.000 0.261 14 P C 0.555 177.864 177.300 0.016 0.000 1.183 14 P CA 0.907 64.024 63.100 0.029 0.000 0.761 14 P CB 0.623 32.342 31.700 0.031 0.000 0.785 15 G N 1.922 110.727 108.800 0.009 0.000 2.258 15 G HA2 -0.175 3.785 3.960 0.000 0.000 0.233 15 G HA3 -0.175 3.785 3.960 0.000 0.000 0.233 15 G C 0.403 175.299 174.900 -0.008 0.000 1.006 15 G CA 0.152 45.252 45.100 0.000 0.000 0.620 15 G HN 0.873 nan 8.290 nan 0.000 0.511 16 A N 0.050 122.866 122.820 -0.006 0.000 2.249 16 A HA 0.879 5.199 4.320 0.000 0.000 0.281 16 A C 0.814 178.382 177.584 -0.027 0.000 1.127 16 A CA 1.055 53.084 52.037 -0.015 0.000 0.833 16 A CB 0.699 19.694 19.000 -0.008 0.000 1.140 16 A HN 2.019 nan 8.150 nan 0.000 0.502 17 S N -1.760 113.916 115.700 -0.039 0.000 2.634 17 S HA 0.762 5.232 4.470 0.000 0.000 0.296 17 S C -0.828 173.733 174.600 -0.065 0.000 1.104 17 S CA -0.351 57.814 58.200 -0.059 0.000 0.920 17 S CB 1.336 64.496 63.200 -0.067 0.000 1.111 17 S HN 1.932 nan 8.310 nan 0.000 0.493 18 V N 0.309 120.168 119.914 -0.091 0.000 3.087 18 V HA 0.707 4.827 4.120 0.000 0.000 0.306 18 V C -1.685 174.338 176.094 -0.118 0.000 1.187 18 V CA -0.793 61.453 62.300 -0.091 0.000 0.999 18 V CB 2.198 33.967 31.823 -0.089 0.000 1.049 18 V HN 1.110 nan 8.190 nan 0.000 0.431 19 K N 5.706 126.054 120.400 -0.087 0.000 2.425 19 K HA 0.598 4.918 4.320 0.000 0.000 0.259 19 K C -1.227 175.359 176.600 -0.024 0.000 0.978 19 K CA -0.596 55.646 56.287 -0.075 0.000 0.883 19 K CB 1.081 33.549 32.500 -0.054 0.000 1.110 19 K HN 0.718 nan 8.250 nan 0.000 0.436 20 L N 2.766 123.933 121.223 -0.093 0.000 2.375 20 L HA 0.356 4.696 4.340 0.000 0.000 0.271 20 L C 0.380 177.309 176.870 0.099 0.000 1.107 20 L CA -0.560 54.264 54.840 -0.028 0.000 0.806 20 L CB 1.505 43.493 42.059 -0.119 0.000 1.146 20 L HN 0.703 nan 8.230 nan 0.000 0.447 21 S N 0.529 116.324 115.700 0.158 0.000 2.600 21 S HA 0.607 5.077 4.470 0.000 0.000 0.300 21 S C -0.831 173.828 174.600 0.099 0.000 1.087 21 S CA -0.830 57.400 58.200 0.051 0.000 0.965 21 S CB 2.001 65.201 63.200 0.001 0.000 1.089 21 S HN 0.736 nan 8.310 nan 0.000 0.496 22 C N 3.569 122.832 119.300 -0.061 0.000 2.660 22 C HA 0.570 5.030 4.460 0.000 0.000 0.336 22 C C -1.220 173.668 174.990 -0.169 0.000 1.058 22 C CA -0.672 58.294 59.018 -0.087 0.000 1.368 22 C CB -0.150 27.490 27.740 -0.166 0.000 1.884 22 C HN 0.891 nan 8.230 nan 0.000 0.454 23 K N 4.443 124.766 120.400 -0.128 0.000 2.262 23 K HA 0.610 4.930 4.320 0.000 0.000 0.282 23 K C 0.111 176.656 176.600 -0.091 0.000 1.066 23 K CA 0.117 56.335 56.287 -0.115 0.000 0.901 23 K CB 1.545 33.998 32.500 -0.078 0.000 1.089 23 K HN 0.798 nan 8.250 nan 0.000 0.476 24 A N 2.159 124.923 122.820 -0.093 0.000 2.312 24 A HA 0.632 4.952 4.320 0.000 0.000 0.328 24 A C 0.091 177.632 177.584 -0.073 0.000 1.158 24 A CA -0.448 51.541 52.037 -0.079 0.000 0.821 24 A CB 0.718 19.669 19.000 -0.083 0.000 1.170 24 A HN 0.794 nan 8.150 nan 0.000 0.490 25 S N 0.426 116.085 115.700 -0.069 0.000 2.806 25 S HA 0.950 5.420 4.470 0.000 0.000 0.306 25 S C 0.317 174.860 174.600 -0.095 0.000 1.167 25 S CA -0.015 58.136 58.200 -0.081 0.000 0.847 25 S CB 0.861 64.019 63.200 -0.071 0.000 1.216 25 S HN 2.746 nan 8.310 nan 0.000 0.532 26 G N -0.314 108.402 108.800 -0.139 0.000 2.725 26 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 26 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 26 G C -0.887 173.868 174.900 -0.241 0.000 1.357 26 G CA -0.495 44.490 45.100 -0.190 0.000 0.866 26 G HN 0.991 nan 8.290 nan 0.000 0.548 27 Y N 1.177 121.379 120.300 -0.163 0.000 2.597 27 Y HA 0.399 4.949 4.550 0.000 0.000 0.336 27 Y C 1.551 177.128 175.900 -0.538 0.000 1.216 27 Y CA 1.129 59.009 58.100 -0.367 0.000 1.463 27 Y CB 0.860 39.093 38.460 -0.379 0.000 1.303 27 Y HN 0.790 nan 8.280 nan 0.000 0.576 28 T N 0.969 115.212 114.554 -0.519 0.000 2.848 28 T HA 0.717 5.067 4.350 0.000 0.000 0.285 28 T C -1.037 173.303 174.700 -0.600 0.000 0.995 28 T CA -0.881 60.953 62.100 -0.443 0.000 0.970 28 T CB 0.830 69.579 68.868 -0.197 0.000 0.976 28 T HN 0.255 nan 8.240 nan 0.000 0.441 29 F N 0.499 120.477 119.950 0.046 0.000 2.579 29 F HA 0.599 5.126 4.527 0.000 0.000 0.324 29 F C 1.858 177.661 175.800 0.005 0.000 1.058 29 F CA -1.459 56.558 58.000 0.028 0.000 0.944 29 F CB 1.793 40.807 39.000 0.024 0.000 1.245 29 F HN 0.644 nan 8.300 nan 0.000 0.477 30 T N -0.764 113.916 114.554 0.209 0.000 2.977 30 T HA -0.111 4.239 4.350 0.000 0.000 0.271 30 T C 1.498 176.236 174.700 0.063 0.000 1.105 30 T CA 1.826 63.981 62.100 0.093 0.000 1.116 30 T CB -0.352 68.564 68.868 0.081 0.000 0.878 30 T HN 0.558 nan 8.240 nan 0.000 0.509 31 S N 0.087 115.866 115.700 0.133 0.000 2.605 31 S HA 0.175 4.645 4.470 0.000 0.000 0.217 31 S C 0.056 174.775 174.600 0.199 0.000 0.958 31 S CA -0.648 57.639 58.200 0.145 0.000 0.919 31 S CB -0.001 63.276 63.200 0.129 0.000 0.780 31 S HN 0.377 nan 8.310 nan 0.000 0.507 32 D N 1.624 122.104 120.400 0.134 0.000 2.345 32 D HA 0.283 4.923 4.640 0.000 0.000 0.247 32 D C -0.976 175.335 176.300 0.019 0.000 1.108 32 D CA 0.188 54.278 54.000 0.150 0.000 0.894 32 D CB 0.507 41.366 40.800 0.098 0.000 1.203 32 D HN 0.389 nan 8.370 nan 0.000 0.430 33 W N 1.287 122.623 121.300 0.060 0.000 2.702 33 W HA 0.483 5.143 4.660 0.000 0.000 0.331 33 W C -0.131 176.409 176.519 0.035 0.000 1.049 33 W CA -0.656 56.705 57.345 0.027 0.000 1.230 33 W CB 0.957 30.435 29.460 0.029 0.000 1.408 33 W HN 0.079 nan 8.180 nan 0.000 0.492 34 I N 4.209 124.853 120.570 0.122 0.000 2.339 34 I HA 0.239 4.409 4.170 0.000 0.000 0.290 34 I C 0.174 176.261 176.117 -0.050 0.000 0.994 34 I CA -0.781 60.532 61.300 0.020 0.000 1.191 34 I CB 0.779 38.748 38.000 -0.051 0.000 1.343 34 I HN 0.331 nan 8.210 nan 0.000 0.458 35 H N 4.214 123.227 119.070 -0.095 0.000 2.567 35 H HA 0.354 4.910 4.556 0.000 0.000 0.345 35 H C -1.447 173.605 175.328 -0.461 0.000 1.169 35 H CA -0.457 55.550 56.048 -0.069 0.000 1.227 35 H CB 1.944 31.747 29.762 0.068 0.000 1.607 35 H HN 0.475 nan 8.280 nan 0.000 0.534 36 W N 0.944 122.200 121.300 -0.074 0.000 2.739 36 W HA 0.461 5.121 4.660 0.000 0.000 0.331 36 W C -0.975 175.500 176.519 -0.073 0.000 1.049 36 W CA -0.484 56.823 57.345 -0.064 0.000 1.234 36 W CB 1.595 31.021 29.460 -0.057 0.000 1.404 36 W HN 0.141 nan 8.180 nan 0.000 0.477 37 V N 3.185 123.260 119.914 0.268 0.000 2.656 37 V HA 0.445 4.565 4.120 0.000 0.000 0.307 37 V C -0.408 175.878 176.094 0.320 0.000 1.051 37 V CA -1.525 60.946 62.300 0.285 0.000 0.893 37 V CB 1.813 33.844 31.823 0.345 0.000 0.999 37 V HN 0.431 nan 8.190 nan 0.000 0.426 38 K N 3.721 124.236 120.400 0.191 0.000 2.182 38 K HA 0.662 4.982 4.320 0.000 0.000 0.262 38 K C -0.841 175.758 176.600 -0.002 0.000 0.957 38 K CA -0.556 55.691 56.287 -0.066 0.000 0.842 38 K CB 1.615 34.054 32.500 -0.101 0.000 1.099 38 K HN 0.773 nan 8.250 nan 0.000 0.438 39 Q N 4.449 124.187 119.800 -0.104 0.000 2.295 39 Q HA 0.249 4.589 4.340 0.000 0.000 0.259 39 Q C -1.256 174.699 176.000 -0.075 0.000 0.966 39 Q CA -0.706 55.102 55.803 0.008 0.000 0.763 39 Q CB 1.291 30.116 28.738 0.146 0.000 1.283 39 Q HN 0.600 nan 8.270 nan 0.000 0.445 40 R N 3.348 123.825 120.500 -0.038 0.000 2.582 40 R HA 0.351 4.691 4.340 0.000 0.000 0.271 40 R C -2.135 174.084 176.300 -0.135 0.000 1.078 40 R CA -1.584 54.453 56.100 -0.104 0.000 1.127 40 R CB 0.352 30.587 30.300 -0.108 0.000 1.038 40 R HN 0.499 nan 8.270 nan 0.000 0.500 41 P HA -0.120 nan 4.420 nan 0.000 0.262 41 P C 0.436 177.624 177.300 -0.187 0.000 1.182 41 P CA 0.832 63.853 63.100 -0.132 0.000 0.761 41 P CB 0.538 32.178 31.700 -0.100 0.000 0.795 42 G N 1.687 110.460 108.800 -0.044 0.000 2.189 42 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 42 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 42 G C 0.174 175.214 174.900 0.234 0.000 0.975 42 G CA 0.332 45.462 45.100 0.051 0.000 0.644 42 G HN 0.773 nan 8.290 nan 0.000 0.537 43 H N -0.548 118.536 119.070 0.022 0.000 2.713 43 H HA 0.573 5.129 4.556 0.000 0.000 0.340 43 H C 1.196 176.542 175.328 0.030 0.000 1.271 43 H CA -0.987 55.077 56.048 0.026 0.000 1.306 43 H CB 1.235 31.013 29.762 0.028 0.000 1.839 43 H HN 0.290 nan 8.280 nan 0.000 0.627 44 G N -0.036 108.862 108.800 0.164 0.000 2.508 44 G HA2 0.362 4.322 3.960 0.000 0.000 0.278 44 G HA3 0.362 4.322 3.960 0.000 0.000 0.278 44 G C -0.602 174.372 174.900 0.123 0.000 1.389 44 G CA -0.685 44.478 45.100 0.106 0.000 1.050 44 G HN 0.326 nan 8.290 nan 0.000 0.522 45 L N 0.052 121.348 121.223 0.122 0.000 2.292 45 L HA 0.426 4.766 4.340 0.000 0.000 0.284 45 L C 0.175 177.167 176.870 0.205 0.000 1.065 45 L CA -0.268 54.675 54.840 0.172 0.000 0.806 45 L CB 1.457 43.623 42.059 0.180 0.000 1.175 45 L HN 0.554 nan 8.230 nan 0.000 0.431 46 E N 2.709 123.042 120.200 0.222 0.000 2.191 46 E HA 0.148 4.498 4.350 0.000 0.000 0.263 46 E C -1.505 175.281 176.600 0.310 0.000 0.881 46 E CA -0.829 55.716 56.400 0.241 0.000 0.757 46 E CB 1.310 31.118 29.700 0.180 0.000 1.147 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 W N 6.449 127.855 121.300 0.177 0.000 2.303 47 W HA 0.223 4.883 4.660 0.000 0.000 0.318 47 W C -0.094 176.552 176.519 0.211 0.000 1.362 47 W CA -0.066 57.397 57.345 0.197 0.000 1.234 47 W CB 0.491 30.073 29.460 0.203 0.000 1.248 47 W HN 0.666 nan 8.180 nan 0.000 0.546 48 I N 4.312 124.642 120.570 -0.401 0.000 2.685 48 I HA 0.384 4.554 4.170 0.000 0.000 0.251 48 I C 1.407 177.049 176.117 -0.792 0.000 1.102 48 I CA 0.759 61.856 61.300 -0.338 0.000 1.442 48 I CB -0.366 37.604 38.000 -0.051 0.000 1.194 48 I HN 0.540 nan 8.210 nan 0.000 0.448 49 G N 0.625 108.659 108.800 -1.277 0.000 2.342 49 G HA2 0.447 4.407 3.960 0.000 0.000 0.297 49 G HA3 0.447 4.407 3.960 0.000 0.000 0.297 49 G C -1.916 172.646 174.900 -0.562 0.000 1.313 49 G CA -0.517 43.868 45.100 -1.192 0.000 0.830 49 G HN 0.204 nan 8.290 nan 0.000 0.506 50 E N -1.623 118.456 120.200 -0.202 0.000 2.433 50 E HA 0.760 5.110 4.350 0.000 0.000 0.278 50 E C -1.911 174.739 176.600 0.084 0.000 0.976 50 E CA -1.000 55.400 56.400 0.001 0.000 0.793 50 E CB 2.845 32.578 29.700 0.056 0.000 1.311 50 E HN 0.881 nan 8.360 nan 0.000 0.460 51 I N 1.050 121.703 120.570 0.138 0.000 2.752 51 I HA 0.437 4.607 4.170 0.000 0.000 0.295 51 I C -1.983 174.018 176.117 -0.194 0.000 1.219 51 I CA -0.925 60.396 61.300 0.034 0.000 1.030 51 I CB 2.184 40.201 38.000 0.029 0.000 1.259 51 I HN 0.722 nan 8.210 nan 0.000 0.423 52 I N 9.532 129.760 120.570 -0.570 0.000 2.330 52 I HA 0.558 4.728 4.170 0.000 0.000 0.286 52 I C -2.053 173.833 176.117 -0.385 0.000 1.025 52 I CA -2.186 58.563 61.300 -0.918 0.000 1.197 52 I CB 1.552 38.542 38.000 -1.683 0.000 1.358 52 I HN 0.490 nan 8.210 nan 0.000 0.467 53 P HA -0.201 nan 4.420 nan 0.000 0.216 53 P C 1.607 178.850 177.300 -0.094 0.000 1.153 53 P CA 1.836 64.866 63.100 -0.118 0.000 0.858 53 P CB 0.077 31.727 31.700 -0.084 0.000 0.789 54 S N -2.765 112.872 115.700 -0.105 0.000 2.440 54 S HA -0.209 4.261 4.470 0.000 0.000 0.238 54 S C 1.865 176.475 174.600 0.017 0.000 1.010 54 S CA 1.098 59.276 58.200 -0.038 0.000 0.972 54 S CB -1.182 62.005 63.200 -0.021 0.000 0.774 54 S HN 0.184 nan 8.310 nan 0.000 0.501 55 Y N 0.809 121.018 120.300 -0.152 0.000 2.526 55 Y HA 0.434 4.984 4.550 0.000 0.000 0.265 55 Y C 1.705 177.551 175.900 -0.089 0.000 1.092 55 Y CA 0.319 58.355 58.100 -0.107 0.000 1.277 55 Y CB 0.676 39.066 38.460 -0.115 0.000 1.228 55 Y HN 0.359 nan 8.280 nan 0.000 0.507 56 G N 1.379 110.167 108.800 -0.021 0.000 2.175 56 G HA2 -0.312 3.649 3.960 0.000 0.000 0.244 56 G HA3 -0.312 3.649 3.960 0.000 0.000 0.244 56 G C 0.404 175.325 174.900 0.034 0.000 0.982 56 G CA 0.174 45.253 45.100 -0.034 0.000 0.641 56 G HN 0.402 nan 8.290 nan 0.000 0.527 57 R N 0.602 121.173 120.500 0.118 0.000 2.441 57 R HA 0.684 5.024 4.340 0.000 0.000 0.284 57 R C 0.179 176.536 176.300 0.095 0.000 1.070 57 R CA 0.392 56.585 56.100 0.155 0.000 1.047 57 R CB 0.665 31.113 30.300 0.248 0.000 1.016 57 R HN 0.724 nan 8.270 nan 0.000 0.477 58 A N 3.950 126.838 122.820 0.113 0.000 2.386 58 A HA 0.523 4.843 4.320 0.000 0.000 0.311 58 A C -1.369 176.201 177.584 -0.023 0.000 1.068 58 A CA -0.994 51.048 52.037 0.008 0.000 0.743 58 A CB 1.481 20.430 19.000 -0.084 0.000 1.258 58 A HN 0.828 nan 8.150 nan 0.000 0.429 59 N N 0.038 118.650 118.700 -0.147 0.000 2.292 59 N HA 0.663 5.403 4.740 0.000 0.000 0.303 59 N C -1.776 173.520 175.510 -0.356 0.000 1.140 59 N CA -0.035 53.001 53.050 -0.025 0.000 0.788 59 N CB 1.625 40.240 38.487 0.213 0.000 1.361 59 N HN 0.576 nan 8.380 nan 0.000 0.489 60 Y N -0.567 119.826 120.300 0.155 0.000 2.545 60 Y HA 0.288 4.838 4.550 0.000 0.000 0.348 60 Y C 0.537 176.546 175.900 0.182 0.000 1.002 60 Y CA -1.090 57.033 58.100 0.038 0.000 1.039 60 Y CB 1.071 39.536 38.460 0.007 0.000 1.271 60 Y HN 0.393 nan 8.280 nan 0.000 0.467 61 N N 2.036 120.895 118.700 0.267 0.000 2.440 61 N HA -0.038 4.702 4.740 0.000 0.000 0.265 61 N C 0.385 176.061 175.510 0.276 0.000 1.239 61 N CA 0.543 53.836 53.050 0.404 0.000 0.909 61 N CB 0.647 39.333 38.487 0.332 0.000 1.066 61 N HN 0.834 nan 8.380 nan 0.000 0.474 62 E N 2.554 122.905 120.200 0.251 0.000 2.285 62 E HA -0.140 4.210 4.350 0.000 0.000 0.194 62 E C 0.891 177.570 176.600 0.133 0.000 0.997 62 E CA 0.567 57.069 56.400 0.169 0.000 0.845 62 E CB 0.220 30.006 29.700 0.143 0.000 0.782 62 E HN 0.438 nan 8.360 nan 0.000 0.491 63 K N 1.259 121.747 120.400 0.148 0.000 2.439 63 K HA -0.034 4.286 4.320 0.000 0.000 0.197 63 K C 0.393 177.057 176.600 0.106 0.000 1.041 63 K CA 0.381 56.739 56.287 0.118 0.000 0.970 63 K CB -0.040 32.535 32.500 0.125 0.000 0.773 63 K HN 0.153 nan 8.250 nan 0.000 0.479 64 I N -2.072 118.566 120.570 0.114 0.000 2.785 64 I HA 0.397 4.567 4.170 0.000 0.000 0.302 64 I C -1.167 174.992 176.117 0.071 0.000 1.069 64 I CA -1.270 60.087 61.300 0.094 0.000 1.045 64 I CB 1.782 39.848 38.000 0.110 0.000 1.236 64 I HN -0.259 nan 8.210 nan 0.000 0.429 65 Q N 2.951 122.784 119.800 0.054 0.000 2.263 65 Q HA 0.116 4.456 4.340 0.000 0.000 0.289 65 Q C -0.330 175.679 176.000 0.016 0.000 1.061 65 Q CA 0.515 56.336 55.803 0.029 0.000 0.927 65 Q CB 0.260 29.014 28.738 0.026 0.000 1.154 65 Q HN 0.542 nan 8.270 nan 0.000 0.378 66 K N 3.032 123.419 120.400 -0.021 0.000 2.336 66 K HA -0.008 4.312 4.320 0.000 0.000 0.290 66 K C 0.082 176.632 176.600 -0.082 0.000 1.067 66 K CA -0.016 56.228 56.287 -0.073 0.000 0.962 66 K CB 0.371 32.771 32.500 -0.166 0.000 1.008 66 K HN 0.351 nan 8.250 nan 0.000 0.467 67 K N 1.796 122.162 120.400 -0.058 0.000 2.367 67 K HA 0.154 4.474 4.320 0.000 0.000 0.195 67 K C 0.148 176.685 176.600 -0.105 0.000 1.060 67 K CA 0.131 56.380 56.287 -0.065 0.000 1.022 67 K CB 1.047 33.532 32.500 -0.025 0.000 0.894 67 K HN 0.589 nan 8.250 nan 0.000 0.540 68 A N 0.868 123.626 122.820 -0.102 0.000 2.320 68 A HA 0.654 4.974 4.320 0.000 0.000 0.334 68 A C -0.612 176.922 177.584 -0.083 0.000 1.147 68 A CA -0.234 51.739 52.037 -0.107 0.000 0.820 68 A CB 1.052 20.002 19.000 -0.084 0.000 1.218 68 A HN 0.010 nan 8.150 nan 0.000 0.482 69 T N 2.093 116.615 114.554 -0.053 0.000 2.949 69 T HA 0.492 4.842 4.350 0.000 0.000 0.300 69 T C -0.719 174.000 174.700 0.033 0.000 0.988 69 T CA -0.160 61.955 62.100 0.024 0.000 0.993 69 T CB 0.462 69.297 68.868 -0.056 0.000 0.984 69 T HN 0.475 nan 8.240 nan 0.000 0.442 70 L N 3.757 125.067 121.223 0.145 0.000 2.309 70 L HA 0.791 5.131 4.340 0.000 0.000 0.282 70 L C 0.748 177.663 176.870 0.075 0.000 1.036 70 L CA -0.747 54.108 54.840 0.026 0.000 0.806 70 L CB 1.510 43.555 42.059 -0.023 0.000 1.220 70 L HN 0.743 nan 8.230 nan 0.000 0.429 71 T N -0.443 114.175 114.554 0.106 0.000 2.865 71 T HA 0.905 5.255 4.350 0.000 0.000 0.294 71 T C -0.870 173.966 174.700 0.226 0.000 1.119 71 T CA -0.862 61.316 62.100 0.130 0.000 1.007 71 T CB 2.367 71.286 68.868 0.084 0.000 1.225 71 T HN 0.774 nan 8.240 nan 0.000 0.515 72 A N 0.686 123.623 122.820 0.195 0.000 2.517 72 A HA 0.659 4.979 4.320 0.000 0.000 0.297 72 A C -1.634 176.056 177.584 0.177 0.000 1.050 72 A CA -0.714 51.442 52.037 0.198 0.000 0.694 72 A CB 1.727 20.775 19.000 0.080 0.000 1.277 72 A HN 0.901 nan 8.150 nan 0.000 0.400 73 D N 1.958 122.494 120.400 0.227 0.000 2.441 73 D HA 0.271 4.911 4.640 0.000 0.000 0.231 73 D C 0.633 176.980 176.300 0.078 0.000 1.073 73 D CA -0.370 53.731 54.000 0.167 0.000 0.850 73 D CB 1.702 42.669 40.800 0.279 0.000 1.062 73 D HN 0.457 nan 8.370 nan 0.000 0.524 74 K N 1.892 122.313 120.400 0.036 0.000 2.057 74 K HA -0.157 4.163 4.320 0.000 0.000 0.207 74 K C 1.895 178.498 176.600 0.005 0.000 1.049 74 K CA 1.912 58.203 56.287 0.007 0.000 0.931 74 K CB -0.156 32.340 32.500 -0.007 0.000 0.714 74 K HN 0.380 nan 8.250 nan 0.000 0.440 75 S N -0.623 115.085 115.700 0.013 0.000 2.399 75 S HA -0.135 4.335 4.470 0.000 0.000 0.231 75 S C 1.803 176.409 174.600 0.011 0.000 1.022 75 S CA 1.329 59.534 58.200 0.009 0.000 0.983 75 S CB -0.531 62.675 63.200 0.011 0.000 0.803 75 S HN 0.368 nan 8.310 nan 0.000 0.480 76 S N -0.162 115.555 115.700 0.029 0.000 2.540 76 S HA 0.360 4.830 4.470 0.000 0.000 0.218 76 S C 0.541 175.139 174.600 -0.003 0.000 0.977 76 S CA 0.141 58.356 58.200 0.025 0.000 0.918 76 S CB -0.327 62.913 63.200 0.068 0.000 0.806 76 S HN 0.388 nan 8.310 nan 0.000 0.496 77 S N 1.216 116.909 115.700 -0.012 0.000 3.549 77 S HA -0.127 4.343 4.470 0.000 0.000 0.366 77 S C -0.054 174.501 174.600 -0.074 0.000 1.012 77 S CA 1.027 59.202 58.200 -0.041 0.000 1.141 77 S CB -2.069 61.099 63.200 -0.053 0.000 0.910 77 S HN 0.797 nan 8.310 nan 0.000 0.471 78 T N 1.359 115.862 114.554 -0.086 0.000 2.841 78 T HA 0.723 5.073 4.350 0.000 0.000 0.283 78 T C 0.009 174.497 174.700 -0.354 0.000 1.000 78 T CA 0.023 61.964 62.100 -0.266 0.000 0.977 78 T CB 1.914 70.559 68.868 -0.371 0.000 0.979 78 T HN 0.508 nan 8.240 nan 0.000 0.446 79 A N 2.731 125.325 122.820 -0.377 0.000 2.324 79 A HA 0.903 5.223 4.320 0.000 0.000 0.330 79 A C -1.187 176.237 177.584 -0.266 0.000 1.165 79 A CA -0.610 51.349 52.037 -0.130 0.000 0.813 79 A CB 0.454 19.515 19.000 0.101 0.000 1.197 79 A HN 0.700 nan 8.150 nan 0.000 0.484 80 F N 0.398 120.448 119.950 0.165 0.000 2.563 80 F HA 0.672 5.199 4.527 0.000 0.000 0.316 80 F C 0.034 175.675 175.800 -0.265 0.000 1.076 80 F CA -0.569 57.436 58.000 0.008 0.000 0.921 80 F CB 2.434 41.411 39.000 -0.038 0.000 1.209 80 F HN 0.514 nan 8.300 nan 0.000 0.462 81 M N 3.006 122.366 119.600 -0.400 0.000 2.053 81 M HA 0.390 4.870 4.480 0.000 0.000 0.297 81 M C -1.386 174.672 176.300 -0.404 0.000 0.921 81 M CA -0.766 54.116 55.300 -0.697 0.000 0.918 81 M CB 1.306 32.978 32.600 -1.547 0.000 1.499 81 M HN 0.675 nan 8.290 nan 0.000 0.422 82 Q N 4.721 124.370 119.800 -0.252 0.000 2.314 82 Q HA 0.496 4.836 4.340 0.000 0.000 0.257 82 Q C -1.893 173.981 176.000 -0.209 0.000 0.975 82 Q CA 0.096 55.784 55.803 -0.192 0.000 0.933 82 Q CB 0.742 29.400 28.738 -0.133 0.000 1.195 82 Q HN 0.821 nan 8.270 nan 0.000 0.426 83 L N 3.337 124.425 121.223 -0.226 0.000 2.282 83 L HA 0.574 4.914 4.340 0.000 0.000 0.288 83 L C -0.235 176.551 176.870 -0.141 0.000 1.033 83 L CA -0.663 54.050 54.840 -0.210 0.000 0.807 83 L CB 1.485 43.368 42.059 -0.293 0.000 1.209 83 L HN 0.756 nan 8.230 nan 0.000 0.423 84 S N 0.231 115.866 115.700 -0.109 0.000 2.566 84 S HA 0.538 5.008 4.470 0.000 0.000 0.298 84 S C -0.013 174.554 174.600 -0.056 0.000 1.083 84 S CA -0.737 57.416 58.200 -0.079 0.000 0.978 84 S CB 1.815 64.969 63.200 -0.077 0.000 1.073 84 S HN 0.569 nan 8.310 nan 0.000 0.491 85 S N 0.707 116.382 115.700 -0.042 0.000 3.572 85 S HA -0.118 4.352 4.470 0.000 0.000 0.394 85 S C 0.062 174.653 174.600 -0.015 0.000 0.923 85 S CA 0.261 58.446 58.200 -0.025 0.000 1.291 85 S CB -1.990 61.195 63.200 -0.025 0.000 0.914 85 S HN 0.662 nan 8.310 nan 0.000 0.545 86 L N 1.227 122.443 121.223 -0.012 0.000 2.418 86 L HA 0.625 4.965 4.340 0.000 0.000 0.265 86 L C 1.132 178.014 176.870 0.021 0.000 1.143 86 L CA -0.278 54.565 54.840 0.005 0.000 0.809 86 L CB 0.947 43.007 42.059 0.002 0.000 1.124 86 L HN 0.576 nan 8.230 nan 0.000 0.456 87 T N -3.560 111.016 114.554 0.036 0.000 2.864 87 T HA 0.207 4.557 4.350 0.000 0.000 0.289 87 T C 0.890 175.623 174.700 0.056 0.000 1.082 87 T CA -0.091 62.033 62.100 0.041 0.000 1.009 87 T CB 1.469 70.359 68.868 0.037 0.000 1.234 87 T HN 0.598 nan 8.240 nan 0.000 0.526 88 S N -0.109 115.626 115.700 0.058 0.000 2.440 88 S HA -0.141 4.329 4.470 0.000 0.000 0.238 88 S C 1.393 176.033 174.600 0.066 0.000 1.010 88 S CA 0.896 59.136 58.200 0.066 0.000 0.972 88 S CB -0.714 62.524 63.200 0.063 0.000 0.774 88 S HN 0.703 nan 8.310 nan 0.000 0.501 89 E N 1.612 121.849 120.200 0.063 0.000 2.268 89 E HA -0.066 4.284 4.350 0.000 0.000 0.195 89 E C 0.913 177.562 176.600 0.083 0.000 0.995 89 E CA 0.804 57.243 56.400 0.066 0.000 0.836 89 E CB -0.329 29.409 29.700 0.063 0.000 0.763 89 E HN 0.689 nan 8.360 nan 0.000 0.491 90 D N 0.480 120.939 120.400 0.099 0.000 2.349 90 D HA 0.021 4.661 4.640 0.000 0.000 0.215 90 D C 0.030 176.449 176.300 0.198 0.000 1.016 90 D CA 0.157 54.253 54.000 0.160 0.000 0.870 90 D CB 0.282 41.160 40.800 0.130 0.000 0.917 90 D HN -0.117 nan 8.370 nan 0.000 0.524 91 S N 0.719 116.490 115.700 0.119 0.000 2.516 91 S HA 0.471 4.941 4.470 0.000 0.000 0.282 91 S C 0.321 174.939 174.600 0.030 0.000 1.286 91 S CA -0.269 57.989 58.200 0.098 0.000 1.066 91 S CB 1.175 64.416 63.200 0.069 0.000 0.884 91 S HN 0.370 nan 8.310 nan 0.000 0.491 92 A N 3.038 125.857 122.820 -0.001 0.000 2.415 92 A HA 0.536 4.856 4.320 0.000 0.000 0.294 92 A C -1.400 176.039 177.584 -0.242 0.000 1.019 92 A CA -0.761 51.165 52.037 -0.186 0.000 0.603 92 A CB 0.384 19.169 19.000 -0.357 0.000 1.382 92 A HN 0.521 nan 8.150 nan 0.000 0.483 93 V N 0.763 120.483 119.914 -0.323 0.000 2.465 93 V HA 0.474 4.594 4.120 0.000 0.000 0.279 93 V C -1.167 174.626 176.094 -0.502 0.000 1.045 93 V CA 0.080 62.174 62.300 -0.343 0.000 0.938 93 V CB 0.678 32.260 31.823 -0.402 0.000 0.986 93 V HN 0.639 nan 8.190 nan 0.000 0.467 94 Y N 4.351 124.538 120.300 -0.188 0.000 2.356 94 Y HA 0.561 5.111 4.550 0.000 0.000 0.334 94 Y C -0.292 175.597 175.900 -0.019 0.000 0.958 94 Y CA -0.561 57.538 58.100 -0.003 0.000 1.196 94 Y CB 1.108 39.638 38.460 0.118 0.000 1.137 94 Y HN 0.528 nan 8.280 nan 0.000 0.485 95 Y N 2.001 122.477 120.300 0.294 0.000 2.376 95 Y HA 0.532 5.082 4.550 0.000 0.000 0.325 95 Y C 0.511 176.365 175.900 -0.076 0.000 1.199 95 Y CA -1.269 56.936 58.100 0.176 0.000 1.206 95 Y CB 1.094 39.747 38.460 0.322 0.000 1.229 95 Y HN 0.663 nan 8.280 nan 0.000 0.480 96 C N 0.532 119.710 119.300 -0.203 0.000 2.529 96 C HA 1.028 5.488 4.460 0.000 0.000 0.329 96 C C -0.247 174.424 174.990 -0.531 0.000 1.194 96 C CA -0.861 57.646 59.018 -0.852 0.000 1.779 96 C CB 0.446 27.423 27.740 -1.271 0.000 2.322 96 C HN 1.037 nan 8.230 nan 0.000 0.500 97 A N 2.364 124.801 122.820 -0.639 0.000 2.572 97 A HA 0.876 5.196 4.320 0.000 0.000 0.295 97 A C -0.920 176.485 177.584 -0.299 0.000 1.072 97 A CA -0.642 51.008 52.037 -0.645 0.000 0.691 97 A CB 1.355 19.467 19.000 -1.480 0.000 1.291 97 A HN 1.117 nan 8.150 nan 0.000 0.404 98 R N 1.387 121.796 120.500 -0.151 0.000 2.445 98 R HA 0.538 4.878 4.340 0.000 0.000 0.308 98 R C -1.048 175.322 176.300 0.116 0.000 0.961 98 R CA -0.215 55.902 56.100 0.030 0.000 0.862 98 R CB 1.262 31.570 30.300 0.013 0.000 1.144 98 R HN 0.817 nan 8.270 nan 0.000 0.447 99 E N 4.067 124.391 120.200 0.206 0.000 2.199 99 E HA 0.217 4.567 4.350 0.000 0.000 0.265 99 E C -0.392 176.262 176.600 0.090 0.000 0.882 99 E CA -0.746 55.697 56.400 0.071 0.000 0.759 99 E CB 1.122 30.882 29.700 0.099 0.000 1.148 99 E HN 0.543 nan 8.360 nan 0.000 0.412 100 R N 2.357 122.821 120.500 -0.061 0.000 2.541 100 R HA 0.123 4.463 4.340 0.000 0.000 0.245 100 R C 0.905 177.219 176.300 0.023 0.000 1.154 100 R CA 0.603 56.722 56.100 0.032 0.000 1.179 100 R CB -0.466 29.829 30.300 -0.008 0.000 1.189 100 R HN 0.857 nan 8.270 nan 0.000 0.526 101 G N 2.040 110.881 108.800 0.068 0.000 2.155 101 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 101 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 101 G C 0.046 174.871 174.900 -0.126 0.000 0.983 101 G CA 0.659 45.783 45.100 0.039 0.000 0.676 101 G HN 0.518 nan 8.290 nan 0.000 0.528 102 D N -1.413 118.843 120.400 -0.241 0.000 2.538 102 D HA 0.448 5.088 4.640 0.000 0.000 0.231 102 D C 1.649 177.768 176.300 -0.303 0.000 1.229 102 D CA 0.310 54.161 54.000 -0.247 0.000 0.828 102 D CB -0.256 40.425 40.800 -0.197 0.000 1.035 102 D HN 1.405 nan 8.370 nan 0.000 0.495 103 G N 0.032 108.607 108.800 -0.376 0.000 2.241 103 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 103 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 103 G C 0.018 174.631 174.900 -0.477 0.000 0.998 103 G CA 0.363 45.238 45.100 -0.375 0.000 0.621 103 G HN 0.568 nan 8.290 nan 0.000 0.519 104 Y N -1.013 119.045 120.300 -0.404 0.000 2.524 104 Y HA 0.776 5.326 4.550 0.000 0.000 0.344 104 Y C -0.165 175.466 175.900 -0.448 0.000 1.012 104 Y CA -3.173 54.641 58.100 -0.476 0.000 1.068 104 Y CB 0.833 39.166 38.460 -0.212 0.000 1.249 104 Y HN -0.001 nan 8.280 nan 0.000 0.468 105 F N 2.039 122.025 119.950 0.059 0.000 2.462 105 F HA 0.482 5.009 4.527 0.000 0.000 0.354 105 F C 1.319 177.204 175.800 0.142 0.000 1.192 105 F CA -0.289 57.650 58.000 -0.101 0.000 1.173 105 F CB 0.818 39.589 39.000 -0.381 0.000 1.402 105 F HN 0.914 nan 8.300 nan 0.000 0.595 106 A N 2.595 125.587 122.820 0.286 0.000 1.940 106 A HA -0.015 4.305 4.320 0.000 0.000 0.219 106 A C 0.724 178.472 177.584 0.273 0.000 1.176 106 A CA 1.368 53.606 52.037 0.335 0.000 0.631 106 A CB -0.045 19.110 19.000 0.258 0.000 0.814 106 A HN 0.481 nan 8.150 nan 0.000 0.446 107 V N -2.669 117.360 119.914 0.191 0.000 3.087 107 V HA 0.596 4.716 4.120 0.000 0.000 0.306 107 V C -2.189 173.959 176.094 0.090 0.000 1.187 107 V CA -1.070 61.357 62.300 0.211 0.000 0.999 107 V CB 1.854 33.758 31.823 0.134 0.000 1.049 107 V HN 0.465 nan 8.190 nan 0.000 0.431 108 W N 2.662 123.953 121.300 -0.016 0.000 2.781 108 W HA 0.807 5.467 4.660 0.000 0.000 0.345 108 W C 0.588 177.087 176.519 -0.033 0.000 1.085 108 W CA -0.204 57.099 57.345 -0.071 0.000 1.198 108 W CB 1.726 31.088 29.460 -0.163 0.000 1.423 108 W HN 0.873 nan 8.180 nan 0.000 0.532 109 G N 0.178 109.110 108.800 0.219 0.000 2.580 109 G HA2 0.447 4.407 3.960 0.000 0.000 0.278 109 G HA3 0.447 4.407 3.960 0.000 0.000 0.278 109 G C 0.591 175.660 174.900 0.281 0.000 1.212 109 G CA -0.103 45.095 45.100 0.163 0.000 0.939 109 G HN 0.713 nan 8.290 nan 0.000 0.513 110 A N -1.101 121.833 122.820 0.191 0.000 2.119 110 A HA 0.513 4.833 4.320 0.000 0.000 0.216 110 A C 1.499 179.218 177.584 0.225 0.000 1.152 110 A CA 1.468 53.623 52.037 0.197 0.000 0.708 110 A CB -0.884 18.171 19.000 0.091 0.000 0.805 110 A HN 2.565 nan 8.150 nan 0.000 0.460 111 G N -2.139 106.756 108.800 0.158 0.000 2.719 111 G HA2 0.053 4.013 3.960 0.000 0.000 0.686 111 G HA3 0.053 4.013 3.960 0.000 0.000 0.686 111 G C -0.455 174.390 174.900 -0.091 0.000 1.201 111 G CA -0.347 44.667 45.100 -0.143 0.000 0.768 111 G HN 0.617 nan 8.290 nan 0.000 0.629 112 T N 2.210 116.730 114.554 -0.056 0.000 2.770 112 T HA 0.608 4.958 4.350 0.000 0.000 0.283 112 T C 0.475 175.178 174.700 0.006 0.000 0.988 112 T CA -0.089 62.016 62.100 0.009 0.000 0.957 112 T CB 1.362 70.283 68.868 0.089 0.000 0.930 112 T HN 0.750 nan 8.240 nan 0.000 0.443 113 T N 3.674 118.206 114.554 -0.036 0.000 2.737 113 T HA 0.348 4.699 4.350 0.000 0.000 0.296 113 T C 0.216 174.920 174.700 0.007 0.000 0.922 113 T CA -0.355 61.723 62.100 -0.038 0.000 1.079 113 T CB 0.244 69.062 68.868 -0.083 0.000 0.892 113 T HN 0.299 nan 8.240 nan 0.000 0.514 114 V N 4.630 124.597 119.914 0.087 0.000 2.398 114 V HA 0.435 4.555 4.120 0.000 0.000 0.286 114 V C 0.401 176.532 176.094 0.062 0.000 1.026 114 V CA -0.655 61.700 62.300 0.092 0.000 0.868 114 V CB 1.756 33.689 31.823 0.183 0.000 0.982 114 V HN 0.894 nan 8.190 nan 0.000 0.443 115 T N 4.361 118.925 114.554 0.017 0.000 2.786 115 T HA 0.467 4.817 4.350 0.000 0.000 0.283 115 T C -0.367 174.369 174.700 0.060 0.000 0.992 115 T CA -0.365 61.747 62.100 0.020 0.000 0.954 115 T CB 1.536 70.361 68.868 -0.072 0.000 0.934 115 T HN 0.319 nan 8.240 nan 0.000 0.440 116 V N 3.505 123.472 119.914 0.089 0.000 2.318 116 V HA 0.706 4.826 4.120 0.000 0.000 0.271 116 V C 0.173 176.344 176.094 0.129 0.000 1.030 116 V CA -0.266 62.089 62.300 0.092 0.000 0.844 116 V CB 0.754 32.622 31.823 0.075 0.000 1.015 116 V HN 0.926 nan 8.190 nan 0.000 0.460 117 S N 2.927 118.722 115.700 0.158 0.000 2.565 117 S HA 0.428 4.898 4.470 0.000 0.000 0.269 117 S C 0.691 175.380 174.600 0.148 0.000 1.153 117 S CA -0.156 58.158 58.200 0.190 0.000 0.835 117 S CB 2.352 65.782 63.200 0.383 0.000 1.122 117 S HN 0.500 nan 8.310 nan 0.000 0.462 118 S N 1.281 117.034 115.700 0.089 0.000 2.501 118 S HA 0.345 4.815 4.470 0.000 0.000 0.220 118 S C 1.009 175.630 174.600 0.035 0.000 0.997 118 S CA 0.390 58.621 58.200 0.051 0.000 0.919 118 S CB -0.246 62.964 63.200 0.018 0.000 0.778 118 S HN 0.986 nan 8.310 nan 0.000 0.523 119 A N 3.160 125.976 122.820 -0.007 0.000 2.492 119 A HA 0.298 4.618 4.320 0.000 0.000 0.236 119 A C 0.667 178.277 177.584 0.043 0.000 1.078 119 A CA -0.080 51.874 52.037 -0.139 0.000 0.773 119 A CB 0.147 18.761 19.000 -0.644 0.000 1.023 119 A HN 0.309 nan 8.150 nan 0.000 0.504 120 K N 0.833 121.241 120.400 0.015 0.000 2.095 120 K HA 0.438 4.758 4.320 0.000 0.000 0.252 120 K C -0.479 176.285 176.600 0.274 0.000 0.977 120 K CA -0.329 56.035 56.287 0.128 0.000 0.900 120 K CB 0.041 32.580 32.500 0.066 0.000 1.060 120 K HN 0.473 nan 8.250 nan 0.000 0.449 121 T N 1.550 116.266 114.554 0.269 0.000 2.926 121 T HA 0.226 4.576 4.350 0.000 0.000 0.307 121 T C -0.459 174.405 174.700 0.273 0.000 1.059 121 T CA 0.194 62.483 62.100 0.316 0.000 1.122 121 T CB 0.257 69.245 68.868 0.200 0.000 0.972 121 T HN 0.586 nan 8.240 nan 0.000 0.545 122 T N 5.078 119.835 114.554 0.338 0.000 3.293 122 T HA 0.369 4.719 4.350 0.000 0.000 0.320 122 T C -2.741 172.071 174.700 0.187 0.000 0.995 122 T CA -0.991 61.246 62.100 0.229 0.000 1.041 122 T CB 1.928 70.909 68.868 0.189 0.000 1.058 122 T HN 0.354 nan 8.240 nan 0.000 0.453 123 P HA 0.267 nan 4.420 nan 0.000 0.272 123 P C -2.689 174.584 177.300 -0.044 0.000 1.223 123 P CA -1.368 61.750 63.100 0.030 0.000 0.784 123 P CB 0.041 31.784 31.700 0.072 0.000 0.923 124 P HA 0.132 nan 4.420 nan 0.000 0.277 124 P C -0.558 176.687 177.300 -0.091 0.000 1.240 124 P CA -0.217 62.859 63.100 -0.039 0.000 0.798 124 P CB 0.706 32.343 31.700 -0.104 0.000 0.979 125 S N 0.678 116.303 115.700 -0.124 0.000 2.429 125 S HA 0.327 4.797 4.470 0.000 0.000 0.302 125 S C -0.034 174.246 174.600 -0.534 0.000 1.115 125 S CA -0.596 57.404 58.200 -0.334 0.000 1.095 125 S CB 0.628 63.620 63.200 -0.346 0.000 0.987 125 S HN 0.193 nan 8.310 nan 0.000 0.474 126 V N 5.163 124.772 119.914 -0.509 0.000 2.350 126 V HA 0.401 4.521 4.120 0.000 0.000 0.276 126 V C -1.151 174.697 176.094 -0.410 0.000 1.028 126 V CA -0.572 61.502 62.300 -0.377 0.000 0.860 126 V CB -0.081 31.622 31.823 -0.200 0.000 0.990 126 V HN 0.739 nan 8.190 nan 0.000 0.453 127 Y N 5.371 125.696 120.300 0.041 0.000 2.446 127 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 127 Y C -2.323 173.617 175.900 0.067 0.000 1.055 127 Y CA -3.256 54.874 58.100 0.050 0.000 1.101 127 Y CB 1.499 39.989 38.460 0.050 0.000 1.221 127 Y HN 0.442 nan 8.280 nan 0.000 0.460 128 P HA 0.317 nan 4.420 nan 0.000 0.274 128 P C -0.983 176.420 177.300 0.173 0.000 1.231 128 P CA -0.285 62.929 63.100 0.190 0.000 0.790 128 P CB 0.794 32.599 31.700 0.176 0.000 0.951 129 L N 1.440 122.756 121.223 0.155 0.000 2.454 129 L HA 0.638 4.978 4.340 0.000 0.000 0.258 129 L C -0.196 176.710 176.870 0.061 0.000 1.025 129 L CA -0.574 54.331 54.840 0.108 0.000 0.901 129 L CB 1.141 43.267 42.059 0.112 0.000 1.210 129 L HN 0.356 nan 8.230 nan 0.000 0.457 130 A N 3.464 126.332 122.820 0.081 0.000 2.340 130 A HA 0.933 5.253 4.320 0.000 0.000 0.331 130 A C -2.497 175.136 177.584 0.082 0.000 1.140 130 A CA -1.486 50.602 52.037 0.085 0.000 0.801 130 A CB 0.799 19.937 19.000 0.230 0.000 1.234 130 A HN 0.393 nan 8.150 nan 0.000 0.469 131 P HA 0.281 nan 4.420 nan 0.000 0.268 131 P C 0.592 177.948 177.300 0.094 0.000 1.208 131 P CA 0.306 63.450 63.100 0.074 0.000 0.777 131 P CB 0.552 32.304 31.700 0.086 0.000 0.875 132 G N 0.207 109.045 108.800 0.063 0.000 2.606 132 G HA2 0.105 4.065 3.960 0.000 0.000 0.252 132 G HA3 0.105 4.065 3.960 0.000 0.000 0.252 132 G C 1.162 176.099 174.900 0.060 0.000 1.206 132 G CA -0.206 44.928 45.100 0.056 0.000 0.861 132 G HN 0.460 nan 8.290 nan 0.000 0.561 133 S N -0.231 115.499 115.700 0.050 0.000 2.442 133 S HA -0.017 4.453 4.470 0.000 0.000 0.236 133 S C 2.210 176.833 174.600 0.037 0.000 1.007 133 S CA 1.517 59.743 58.200 0.045 0.000 0.965 133 S CB -0.246 62.974 63.200 0.033 0.000 0.773 133 S HN 0.864 nan 8.310 nan 0.000 0.504 134 A N 0.062 122.901 122.820 0.033 0.000 2.308 134 A HA 0.719 5.039 4.320 0.000 0.000 0.217 134 A C 0.822 178.423 177.584 0.029 0.000 1.216 134 A CA 0.305 52.358 52.037 0.027 0.000 0.864 134 A CB -0.313 18.699 19.000 0.020 0.000 0.902 134 A HN 0.568 nan 8.150 nan 0.000 0.499 135 A N 1.020 123.862 122.820 0.037 0.000 2.450 135 A HA 0.497 4.817 4.320 0.000 0.000 0.255 135 A C 0.115 177.722 177.584 0.039 0.000 1.096 135 A CA -0.447 51.612 52.037 0.036 0.000 0.778 135 A CB -0.055 18.970 19.000 0.041 0.000 1.031 135 A HN 0.551 nan 8.150 nan 0.000 0.494 136 Q N 1.767 121.585 119.800 0.031 0.000 2.279 136 Q HA 0.524 4.864 4.340 0.000 0.000 0.256 136 Q C -0.028 175.992 176.000 0.033 0.000 0.937 136 Q CA -0.218 55.604 55.803 0.031 0.000 0.933 136 Q CB 0.866 29.617 28.738 0.022 0.000 1.189 136 Q HN 0.481 nan 8.270 nan 0.000 0.417 137 T N 2.591 117.171 114.554 0.043 0.000 2.909 137 T HA 0.365 4.715 4.350 0.000 0.000 0.286 137 T C -0.072 174.648 174.700 0.033 0.000 1.002 137 T CA -0.515 61.612 62.100 0.045 0.000 1.074 137 T CB 0.390 69.301 68.868 0.073 0.000 0.984 137 T HN 0.683 nan 8.240 nan 0.000 0.495 138 N N 1.207 119.922 118.700 0.025 0.000 2.818 138 N HA 0.192 4.932 4.740 0.000 0.000 0.312 138 N C 1.561 177.083 175.510 0.020 0.000 1.368 138 N CA -0.029 53.031 53.050 0.018 0.000 0.817 138 N CB -0.051 38.442 38.487 0.010 0.000 1.116 138 N HN 0.727 nan 8.380 nan 0.000 0.519 139 S N -0.741 114.967 115.700 0.013 0.000 2.561 139 S HA 0.165 4.635 4.470 0.000 0.000 0.225 139 S C 0.644 175.251 174.600 0.011 0.000 0.977 139 S CA 0.496 58.704 58.200 0.013 0.000 0.926 139 S CB 0.040 63.244 63.200 0.008 0.000 0.769 139 S HN 0.304 nan 8.310 nan 0.000 0.533 140 M N 1.158 120.760 119.600 0.004 0.000 2.619 140 M HA 0.606 5.086 4.480 0.000 0.000 0.297 140 M C -1.087 175.204 176.300 -0.015 0.000 1.229 140 M CA -0.861 54.432 55.300 -0.012 0.000 0.860 140 M CB 1.923 34.505 32.600 -0.029 0.000 1.741 140 M HN 0.008 nan 8.290 nan 0.000 0.462 141 V N 1.050 120.938 119.914 -0.044 0.000 2.789 141 V HA 0.723 4.843 4.120 0.000 0.000 0.311 141 V C -0.970 175.020 176.094 -0.174 0.000 1.073 141 V CA -0.114 62.141 62.300 -0.075 0.000 0.921 141 V CB 2.407 34.213 31.823 -0.028 0.000 1.009 141 V HN 0.941 nan 8.190 nan 0.000 0.426 142 T N 7.940 122.389 114.554 -0.176 0.000 2.779 142 T HA 0.682 5.032 4.350 0.000 0.000 0.280 142 T C -0.412 174.122 174.700 -0.277 0.000 0.987 142 T CA -0.157 61.817 62.100 -0.211 0.000 0.966 142 T CB 0.900 69.703 68.868 -0.109 0.000 0.933 142 T HN 0.556 nan 8.240 nan 0.000 0.442 143 L N 1.627 122.626 121.223 -0.373 0.000 2.235 143 L HA 1.001 5.341 4.340 0.000 0.000 0.260 143 L C 0.621 177.352 176.870 -0.232 0.000 1.025 143 L CA -1.036 53.586 54.840 -0.362 0.000 0.836 143 L CB 2.136 43.852 42.059 -0.571 0.000 1.395 143 L HN 0.827 nan 8.230 nan 0.000 0.443 144 G N -0.909 107.882 108.800 -0.015 0.000 2.488 144 G HA2 0.525 4.485 3.960 0.000 0.000 0.301 144 G HA3 0.525 4.485 3.960 0.000 0.000 0.301 144 G C -1.929 173.214 174.900 0.404 0.000 1.339 144 G CA -0.231 45.011 45.100 0.236 0.000 0.803 144 G HN 0.924 nan 8.290 nan 0.000 0.482 145 C N -1.111 118.430 119.300 0.402 0.000 2.782 145 C HA 0.817 5.277 4.460 0.000 0.000 0.328 145 C C -0.843 174.267 174.990 0.201 0.000 1.145 145 C CA -1.101 58.064 59.018 0.244 0.000 1.358 145 C CB 0.564 28.366 27.740 0.103 0.000 1.841 145 C HN 1.034 nan 8.230 nan 0.000 0.477 146 L N 3.715 125.048 121.223 0.183 0.000 2.275 146 L HA 0.769 5.109 4.340 0.000 0.000 0.288 146 L C -0.454 176.492 176.870 0.127 0.000 1.046 146 L CA -0.176 54.777 54.840 0.188 0.000 0.805 146 L CB 1.440 43.647 42.059 0.247 0.000 1.193 146 L HN 0.731 nan 8.230 nan 0.000 0.426 147 V N 6.250 126.246 119.914 0.135 0.000 2.304 147 V HA 0.473 4.593 4.120 0.000 0.000 0.278 147 V C -0.190 176.033 176.094 0.215 0.000 1.018 147 V CA -0.653 61.715 62.300 0.114 0.000 0.814 147 V CB 0.704 32.590 31.823 0.104 0.000 1.021 147 V HN 0.859 nan 8.190 nan 0.000 0.440 148 K N 2.080 122.570 120.400 0.151 0.000 2.400 148 K HA 0.848 5.168 4.320 0.000 0.000 0.246 148 K C 0.532 177.193 176.600 0.102 0.000 0.995 148 K CA -0.370 55.999 56.287 0.137 0.000 0.840 148 K CB 2.177 34.758 32.500 0.135 0.000 1.293 148 K HN 0.831 nan 8.250 nan 0.000 0.445 149 G N 0.792 109.607 108.800 0.026 0.000 2.198 149 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 149 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 149 G C -0.629 174.313 174.900 0.070 0.000 1.042 149 G CA 0.928 46.043 45.100 0.024 0.000 0.791 149 G HN 0.760 nan 8.290 nan 0.000 0.502 150 Y N -1.889 118.448 120.300 0.062 0.000 2.528 150 Y HA 0.885 5.435 4.550 0.000 0.000 0.335 150 Y C -0.531 175.539 175.900 0.283 0.000 1.093 150 Y CA -3.427 54.673 58.100 -0.000 0.000 1.134 150 Y CB 1.490 39.773 38.460 -0.295 0.000 1.253 150 Y HN 0.525 nan 8.280 nan 0.000 0.478 151 F N 3.534 123.699 119.950 0.359 0.000 2.669 151 F HA 0.567 5.094 4.527 0.000 0.000 0.315 151 F C -3.084 172.988 175.800 0.454 0.000 1.109 151 F CA -1.817 56.437 58.000 0.424 0.000 1.028 151 F CB 2.133 41.272 39.000 0.230 0.000 1.287 151 F HN 0.505 nan 8.300 nan 0.000 0.452 152 P HA 0.253 nan 4.420 nan 0.000 0.310 152 P C -0.933 176.302 177.300 -0.108 0.000 1.309 152 P CA -0.250 62.341 63.100 -0.849 0.000 0.769 152 P CB 1.265 32.376 31.700 -0.982 0.000 1.327 153 E N 0.236 120.254 120.200 -0.304 0.000 2.409 153 E HA 0.210 4.560 4.350 0.000 0.000 0.257 153 E C -1.779 174.734 176.600 -0.144 0.000 1.150 153 E CA -0.858 55.414 56.400 -0.213 0.000 0.942 153 E CB -0.102 29.353 29.700 -0.408 0.000 0.979 153 E HN 0.440 nan 8.360 nan 0.000 0.447 154 P HA 0.370 nan 4.420 nan 0.000 0.310 154 P C -1.078 176.144 177.300 -0.130 0.000 1.292 154 P CA -0.579 62.456 63.100 -0.108 0.000 0.861 154 P CB 1.502 33.140 31.700 -0.103 0.000 1.337 155 V N -4.562 115.228 119.914 -0.207 0.000 2.876 155 V HA 0.742 4.862 4.120 0.000 0.000 0.312 155 V C -0.700 175.301 176.094 -0.155 0.000 1.085 155 V CA -0.517 61.633 62.300 -0.251 0.000 0.945 155 V CB 1.432 32.934 31.823 -0.535 0.000 1.017 155 V HN 0.471 nan 8.190 nan 0.000 0.428 156 T N 3.152 117.629 114.554 -0.129 0.000 2.792 156 T HA 0.673 5.023 4.350 0.000 0.000 0.280 156 T C -0.475 174.154 174.700 -0.117 0.000 0.990 156 T CA -0.362 61.681 62.100 -0.096 0.000 0.960 156 T CB 1.430 70.253 68.868 -0.076 0.000 0.939 156 T HN 0.751 nan 8.240 nan 0.000 0.439 157 V N 4.407 124.258 119.914 -0.105 0.000 2.417 157 V HA 0.706 4.826 4.120 0.000 0.000 0.291 157 V C 0.456 176.453 176.094 -0.162 0.000 1.024 157 V CA -0.783 61.417 62.300 -0.166 0.000 0.861 157 V CB 1.523 33.267 31.823 -0.131 0.000 0.985 157 V HN 1.096 nan 8.190 nan 0.000 0.436 158 T N 0.339 114.736 114.554 -0.263 0.000 2.916 158 T HA 0.727 5.077 4.350 0.000 0.000 0.292 158 T C -1.347 173.122 174.700 -0.386 0.000 1.064 158 T CA -0.743 61.254 62.100 -0.173 0.000 1.011 158 T CB 1.823 70.641 68.868 -0.084 0.000 1.152 158 T HN 0.429 nan 8.240 nan 0.000 0.510 159 W N 0.828 122.111 121.300 -0.028 0.000 2.587 159 W HA 0.557 5.217 4.660 0.000 0.000 0.324 159 W C -0.030 176.480 176.519 -0.015 0.000 1.040 159 W CA -0.401 56.930 57.345 -0.024 0.000 1.222 159 W CB 0.825 30.262 29.460 -0.038 0.000 1.381 159 W HN 0.783 nan 8.180 nan 0.000 0.483 160 N N 2.092 120.891 118.700 0.166 0.000 2.705 160 N HA -0.239 4.502 4.740 0.000 0.000 0.255 160 N C 0.260 175.803 175.510 0.055 0.000 1.008 160 N CA 1.568 54.683 53.050 0.108 0.000 0.742 160 N CB -1.583 36.983 38.487 0.132 0.000 0.906 160 N HN 0.566 nan 8.380 nan 0.000 0.541 161 S N -2.758 112.948 115.700 0.010 0.000 3.445 161 S HA -0.200 4.270 4.470 0.000 0.000 0.319 161 S C 1.431 176.034 174.600 0.006 0.000 1.209 161 S CA 1.989 60.185 58.200 -0.007 0.000 0.934 161 S CB -1.443 61.757 63.200 -0.000 0.000 0.999 161 S HN 1.631 nan 8.310 nan 0.000 0.582 162 G N -0.439 108.377 108.800 0.027 0.000 2.232 162 G HA2 -0.320 3.640 3.960 0.000 0.000 0.226 162 G HA3 -0.320 3.640 3.960 0.000 0.000 0.226 162 G C 0.907 175.835 174.900 0.047 0.000 0.996 162 G CA 0.760 45.881 45.100 0.035 0.000 0.626 162 G HN 1.590 nan 8.290 nan 0.000 0.509 163 S N -0.839 114.890 115.700 0.049 0.000 2.474 163 S HA 0.329 4.799 4.470 0.000 0.000 0.235 163 S C 0.901 175.532 174.600 0.051 0.000 0.997 163 S CA 1.318 59.544 58.200 0.044 0.000 0.949 163 S CB 0.256 63.481 63.200 0.042 0.000 0.766 163 S HN 1.126 nan 8.310 nan 0.000 0.517 164 L N 1.485 122.757 121.223 0.083 0.000 2.295 164 L HA 0.627 4.967 4.340 0.000 0.000 0.281 164 L C 0.664 177.580 176.870 0.077 0.000 1.018 164 L CA -0.085 54.800 54.840 0.075 0.000 0.841 164 L CB 1.484 43.612 42.059 0.115 0.000 1.218 164 L HN 0.143 nan 8.230 nan 0.000 0.424 165 S N 1.654 117.367 115.700 0.022 0.000 2.665 165 S HA 0.173 4.643 4.470 0.000 0.000 0.240 165 S C 0.755 175.326 174.600 -0.049 0.000 1.081 165 S CA 0.403 58.608 58.200 0.009 0.000 0.887 165 S CB 0.134 63.340 63.200 0.010 0.000 0.805 165 S HN 0.629 nan 8.310 nan 0.000 0.486 166 S N 0.462 116.125 115.700 -0.062 0.000 2.562 166 S HA 0.448 4.918 4.470 0.000 0.000 0.281 166 S C 1.023 175.525 174.600 -0.163 0.000 1.333 166 S CA 0.863 59.007 58.200 -0.093 0.000 1.052 166 S CB 0.193 63.352 63.200 -0.068 0.000 0.884 166 S HN 1.357 nan 8.310 nan 0.000 0.506 167 G N 2.366 111.038 108.800 -0.214 0.000 2.147 167 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 167 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 167 G C -0.150 174.466 174.900 -0.474 0.000 1.005 167 G CA 0.165 45.074 45.100 -0.319 0.000 0.713 167 G HN 1.016 nan 8.290 nan 0.000 0.515 168 V N 1.923 121.570 119.914 -0.444 0.000 2.448 168 V HA 0.651 4.771 4.120 0.000 0.000 0.295 168 V C -0.288 175.563 176.094 -0.405 0.000 1.025 168 V CA -1.034 61.022 62.300 -0.406 0.000 0.859 168 V CB 1.735 33.466 31.823 -0.153 0.000 0.988 168 V HN 0.365 nan 8.190 nan 0.000 0.431 169 H N 1.997 120.965 119.070 -0.170 0.000 2.658 169 H HA 0.504 5.060 4.556 0.000 0.000 0.337 169 H C -0.574 174.548 175.328 -0.343 0.000 1.009 169 H CA -0.530 55.334 56.048 -0.308 0.000 1.231 169 H CB 2.161 31.625 29.762 -0.497 0.000 1.508 169 H HN 0.522 nan 8.280 nan 0.000 0.517 170 T N 4.709 119.162 114.554 -0.168 0.000 2.791 170 T HA 0.318 4.668 4.350 0.000 0.000 0.288 170 T C 0.168 174.757 174.700 -0.184 0.000 0.999 170 T CA -0.565 61.484 62.100 -0.086 0.000 0.952 170 T CB 0.131 69.021 68.868 0.036 0.000 0.938 170 T HN 0.168 nan 8.240 nan 0.000 0.444 171 F N 3.559 123.577 119.950 0.113 0.000 2.418 171 F HA 0.371 4.898 4.527 0.000 0.000 0.341 171 F C -1.678 174.172 175.800 0.083 0.000 1.120 171 F CA -2.289 55.761 58.000 0.083 0.000 1.232 171 F CB -0.109 38.936 39.000 0.076 0.000 1.175 171 F HN 0.328 nan 8.300 nan 0.000 0.569 172 P HA 0.139 nan 4.420 nan 0.000 0.266 172 P C -0.868 176.549 177.300 0.196 0.000 1.195 172 P CA -0.155 63.047 63.100 0.169 0.000 0.768 172 P CB 0.516 32.297 31.700 0.135 0.000 0.838 173 A N 2.770 125.702 122.820 0.186 0.000 2.386 173 A HA 0.458 4.778 4.320 0.000 0.000 0.248 173 A C 0.063 177.787 177.584 0.234 0.000 1.082 173 A CA -0.241 51.934 52.037 0.229 0.000 0.789 173 A CB -0.001 19.151 19.000 0.254 0.000 1.025 173 A HN 0.466 nan 8.150 nan 0.000 0.490 174 V N 0.524 120.555 119.914 0.196 0.000 2.555 174 V HA 0.706 4.826 4.120 0.000 0.000 0.302 174 V C -0.500 175.618 176.094 0.040 0.000 1.038 174 V CA -0.962 61.410 62.300 0.119 0.000 0.887 174 V CB 1.187 33.042 31.823 0.054 0.000 0.991 174 V HN 0.868 nan 8.190 nan 0.000 0.434 175 L N 4.129 125.319 121.223 -0.055 0.000 2.264 175 L HA 0.671 5.011 4.340 0.000 0.000 0.289 175 L C -0.239 176.505 176.870 -0.210 0.000 1.044 175 L CA 0.367 55.012 54.840 -0.325 0.000 0.807 175 L CB 1.065 42.886 42.059 -0.396 0.000 1.192 175 L HN 1.046 nan 8.230 nan 0.000 0.425 176 Q N 3.425 123.086 119.800 -0.232 0.000 2.263 176 Q HA 0.383 4.723 4.340 0.000 0.000 0.262 176 Q C -0.585 175.317 176.000 -0.163 0.000 0.984 176 Q CA -0.314 55.398 55.803 -0.152 0.000 0.813 176 Q CB 1.461 30.139 28.738 -0.100 0.000 1.299 176 Q HN 0.753 nan 8.270 nan 0.000 0.428 177 S N 3.966 119.579 115.700 -0.145 0.000 3.706 177 S HA -0.150 4.320 4.470 0.000 0.000 0.363 177 S C -0.478 174.005 174.600 -0.195 0.000 0.999 177 S CA 1.135 59.251 58.200 -0.141 0.000 1.143 177 S CB -1.210 61.928 63.200 -0.104 0.000 0.902 177 S HN 1.018 nan 8.310 nan 0.000 0.476 178 D N -1.302 118.941 120.400 -0.261 0.000 3.012 178 D HA -0.194 4.446 4.640 0.000 0.000 0.222 178 D C -0.199 175.862 176.300 -0.398 0.000 1.167 178 D CA 1.635 55.394 54.000 -0.403 0.000 0.854 178 D CB -1.186 39.364 40.800 -0.416 0.000 1.107 178 D HN 0.696 nan 8.370 nan 0.000 0.421 179 L N -0.559 120.484 121.223 -0.300 0.000 2.445 179 L HA 0.478 4.818 4.340 0.000 0.000 0.262 179 L C -0.338 176.328 176.870 -0.341 0.000 0.974 179 L CA -1.082 53.639 54.840 -0.198 0.000 0.822 179 L CB 1.617 43.605 42.059 -0.119 0.000 1.339 179 L HN -0.202 nan 8.230 nan 0.000 0.409 180 Y N 0.139 120.239 120.300 -0.333 0.000 2.453 180 Y HA 0.663 5.213 4.550 0.000 0.000 0.326 180 Y C 0.300 175.848 175.900 -0.588 0.000 1.186 180 Y CA -0.359 57.417 58.100 -0.540 0.000 1.200 180 Y CB 2.240 40.170 38.460 -0.883 0.000 1.247 180 Y HN 0.379 nan 8.280 nan 0.000 0.482 181 T N 3.583 118.077 114.554 -0.100 0.000 2.993 181 T HA 0.641 4.991 4.350 0.000 0.000 0.312 181 T C -1.680 173.112 174.700 0.154 0.000 1.115 181 T CA -0.718 61.404 62.100 0.036 0.000 1.027 181 T CB 1.241 70.130 68.868 0.036 0.000 1.116 181 T HN 0.506 nan 8.240 nan 0.000 0.464 182 L N -0.429 120.934 121.223 0.234 0.000 2.568 182 L HA 1.014 5.354 4.340 0.000 0.000 0.257 182 L C -0.890 176.125 176.870 0.241 0.000 1.024 182 L CA -0.730 54.258 54.840 0.247 0.000 0.854 182 L CB 1.659 43.892 42.059 0.291 0.000 1.460 182 L HN 0.505 nan 8.230 nan 0.000 0.409 183 S N -0.153 115.723 115.700 0.293 0.000 2.599 183 S HA 0.851 5.321 4.470 0.000 0.000 0.294 183 S C -1.064 173.804 174.600 0.447 0.000 1.094 183 S CA -0.610 57.780 58.200 0.316 0.000 0.931 183 S CB 1.820 65.171 63.200 0.250 0.000 1.093 183 S HN 0.900 nan 8.310 nan 0.000 0.488 184 S N 0.927 116.865 115.700 0.398 0.000 2.513 184 S HA 0.723 5.193 4.470 0.000 0.000 0.299 184 S C -0.840 174.017 174.600 0.428 0.000 1.087 184 S CA -0.474 57.972 58.200 0.410 0.000 1.012 184 S CB 1.470 64.934 63.200 0.440 0.000 1.044 184 S HN 0.609 nan 8.310 nan 0.000 0.485 185 S N 2.716 118.562 115.700 0.243 0.000 2.501 185 S HA 0.811 5.281 4.470 0.000 0.000 0.301 185 S C -1.201 173.193 174.600 -0.344 0.000 1.096 185 S CA -0.528 57.698 58.200 0.043 0.000 1.063 185 S CB 1.369 64.687 63.200 0.196 0.000 1.042 185 S HN 0.856 nan 8.310 nan 0.000 0.494 186 V N 4.007 123.562 119.914 -0.598 0.000 2.808 186 V HA 0.732 4.852 4.120 0.000 0.000 0.308 186 V C -1.109 174.656 176.094 -0.549 0.000 1.099 186 V CA -0.163 61.636 62.300 -0.835 0.000 0.920 186 V CB 2.351 33.182 31.823 -1.653 0.000 1.014 186 V HN 0.991 nan 8.190 nan 0.000 0.425 187 T N 5.995 120.297 114.554 -0.421 0.000 2.841 187 T HA 0.702 5.052 4.350 0.000 0.000 0.285 187 T C -0.611 173.949 174.700 -0.234 0.000 0.991 187 T CA -0.338 61.590 62.100 -0.286 0.000 0.966 187 T CB 1.383 70.132 68.868 -0.199 0.000 0.962 187 T HN 1.105 nan 8.240 nan 0.000 0.438 188 V N 1.303 121.102 119.914 -0.192 0.000 3.102 188 V HA 0.810 4.930 4.120 0.000 0.000 0.312 188 V C -3.128 172.935 176.094 -0.052 0.000 1.135 188 V CA -3.505 58.728 62.300 -0.113 0.000 1.022 188 V CB 1.661 33.429 31.823 -0.091 0.000 1.056 188 V HN 0.462 nan 8.190 nan 0.000 0.436 189 P HA 0.140 nan 4.420 nan 0.000 0.264 189 P C 1.055 178.386 177.300 0.052 0.000 1.193 189 P CA 0.654 63.761 63.100 0.012 0.000 0.763 189 P CB 0.839 32.549 31.700 0.016 0.000 0.810 190 S N 1.722 117.456 115.700 0.056 0.000 2.402 190 S HA -0.212 4.258 4.470 0.000 0.000 0.233 190 S C 1.809 176.483 174.600 0.123 0.000 1.030 190 S CA 1.728 59.991 58.200 0.105 0.000 1.003 190 S CB -1.344 61.903 63.200 0.079 0.000 0.813 190 S HN 0.541 nan 8.310 nan 0.000 0.477 191 S N 2.410 118.157 115.700 0.079 0.000 2.406 191 S HA -0.081 4.389 4.470 0.000 0.000 0.228 191 S C 2.002 176.645 174.600 0.072 0.000 1.020 191 S CA 0.970 59.207 58.200 0.062 0.000 0.965 191 S CB -0.972 62.251 63.200 0.038 0.000 0.798 191 S HN 0.807 nan 8.310 nan 0.000 0.488 192 S N -1.010 114.748 115.700 0.095 0.000 2.481 192 S HA 0.064 4.534 4.470 0.000 0.000 0.231 192 S C 0.052 174.757 174.600 0.175 0.000 0.996 192 S CA -0.298 57.965 58.200 0.105 0.000 0.942 192 S CB -0.562 62.693 63.200 0.091 0.000 0.768 192 S HN 0.757 nan 8.310 nan 0.000 0.520 193 W N 2.971 124.269 121.300 -0.002 0.000 2.632 193 W HA 0.569 5.229 4.660 0.000 0.000 0.328 193 W C -2.444 174.079 176.519 0.007 0.000 1.044 193 W CA -2.180 55.168 57.345 0.004 0.000 1.225 193 W CB 1.766 31.226 29.460 -0.001 0.000 1.396 193 W HN -0.154 nan 8.180 nan 0.000 0.499 194 P HA -0.061 nan 4.420 nan 0.000 0.249 194 P C 1.206 178.346 177.300 -0.267 0.000 1.229 194 P CA 1.058 63.635 63.100 -0.872 0.000 0.788 194 P CB 0.205 31.311 31.700 -0.991 0.000 1.072 195 S N 0.257 115.872 115.700 -0.141 0.000 2.365 195 S HA -0.176 4.294 4.470 0.000 0.000 0.225 195 S C 0.854 175.452 174.600 -0.003 0.000 1.039 195 S CA 0.945 59.111 58.200 -0.057 0.000 1.033 195 S CB -0.975 62.209 63.200 -0.026 0.000 0.887 195 S HN 0.297 nan 8.310 nan 0.000 0.447 196 E N 1.435 121.665 120.200 0.050 0.000 2.134 196 E HA 0.378 4.728 4.350 0.000 0.000 0.278 196 E C -0.556 176.136 176.600 0.153 0.000 0.959 196 E CA -0.350 56.102 56.400 0.087 0.000 0.783 196 E CB 1.485 31.240 29.700 0.092 0.000 1.095 196 E HN 0.230 nan 8.360 nan 0.000 0.399 197 T N 1.840 116.473 114.554 0.132 0.000 2.932 197 T HA 0.137 4.487 4.350 0.000 0.000 0.312 197 T C -0.450 174.388 174.700 0.230 0.000 1.071 197 T CA -0.214 61.994 62.100 0.181 0.000 1.128 197 T CB 0.328 69.270 68.868 0.123 0.000 0.984 197 T HN 0.134 nan 8.240 nan 0.000 0.549 198 V N 5.138 125.232 119.914 0.300 0.000 2.482 198 V HA 0.478 4.598 4.120 0.000 0.000 0.295 198 V C -0.106 176.180 176.094 0.320 0.000 1.026 198 V CA -0.699 61.776 62.300 0.292 0.000 0.856 198 V CB 2.084 34.030 31.823 0.205 0.000 1.001 198 V HN 1.077 nan 8.190 nan 0.000 0.424 199 T N 3.519 118.246 114.554 0.289 0.000 2.893 199 T HA 0.460 4.811 4.350 0.000 0.000 0.293 199 T C -0.336 174.335 174.700 -0.049 0.000 1.027 199 T CA -0.484 61.704 62.100 0.146 0.000 0.988 199 T CB 1.546 70.455 68.868 0.067 0.000 1.043 199 T HN 0.924 nan 8.240 nan 0.000 0.461 200 C N 2.429 121.487 119.300 -0.403 0.000 2.358 200 C HA 0.823 5.283 4.460 0.000 0.000 0.342 200 C C -0.339 174.349 174.990 -0.503 0.000 1.234 200 C CA -1.077 57.353 59.018 -0.981 0.000 1.969 200 C CB -0.560 26.262 27.740 -1.530 0.000 2.346 200 C HN 0.888 nan 8.230 nan 0.000 0.525 201 N N 1.538 119.963 118.700 -0.459 0.000 2.407 201 N HA 0.584 5.324 4.740 0.000 0.000 0.277 201 N C -1.183 174.172 175.510 -0.257 0.000 0.995 201 N CA -0.494 52.397 53.050 -0.267 0.000 0.903 201 N CB 1.886 40.264 38.487 -0.181 0.000 1.218 201 N HN 0.641 nan 8.380 nan 0.000 0.487 202 V N 1.222 121.013 119.914 -0.206 0.000 2.357 202 V HA 0.754 4.874 4.120 0.000 0.000 0.284 202 V C -0.151 175.863 176.094 -0.134 0.000 1.018 202 V CA -0.831 61.359 62.300 -0.183 0.000 0.841 202 V CB 0.974 32.685 31.823 -0.187 0.000 0.991 202 V HN 0.801 nan 8.190 nan 0.000 0.437 203 A N 3.632 126.379 122.820 -0.121 0.000 2.304 203 A HA 0.652 4.972 4.320 0.000 0.000 0.323 203 A C -0.453 177.098 177.584 -0.055 0.000 1.195 203 A CA -0.475 51.513 52.037 -0.080 0.000 0.826 203 A CB 0.519 19.472 19.000 -0.078 0.000 1.184 203 A HN 0.969 nan 8.150 nan 0.000 0.496 204 H N 4.417 123.394 119.070 -0.155 0.000 2.786 204 H HA 0.276 4.832 4.556 0.000 0.000 0.284 204 H C -2.281 172.980 175.328 -0.111 0.000 1.104 204 H CA -1.935 54.009 56.048 -0.175 0.000 1.339 204 H CB 1.621 31.283 29.762 -0.168 0.000 1.427 204 H HN 0.386 nan 8.280 nan 0.000 0.497 205 P HA -0.202 nan 4.420 nan 0.000 0.216 205 P C 1.418 178.526 177.300 -0.320 0.000 1.157 205 P CA 2.170 65.125 63.100 -0.242 0.000 0.880 205 P CB 0.204 31.792 31.700 -0.186 0.000 0.791 206 A N -0.271 122.223 122.820 -0.543 0.000 1.986 206 A HA -0.204 4.116 4.320 0.000 0.000 0.220 206 A C 2.146 179.568 177.584 -0.270 0.000 1.171 206 A CA 2.442 54.230 52.037 -0.416 0.000 0.640 206 A CB -1.435 17.291 19.000 -0.457 0.000 0.811 206 A HN 0.380 nan 8.150 nan 0.000 0.451 207 S N -2.592 112.931 115.700 -0.296 0.000 2.540 207 S HA 0.286 4.756 4.470 0.000 0.000 0.218 207 S C 0.589 175.179 174.600 -0.017 0.000 0.977 207 S CA 0.746 58.936 58.200 -0.016 0.000 0.918 207 S CB -0.181 63.151 63.200 0.220 0.000 0.806 207 S HN 0.789 nan 8.310 nan 0.000 0.496 208 S N 1.399 117.056 115.700 -0.071 0.000 3.641 208 S HA -0.133 4.337 4.470 0.000 0.000 0.346 208 S C 0.313 174.903 174.600 -0.017 0.000 1.074 208 S CA 0.994 59.168 58.200 -0.044 0.000 1.026 208 S CB -2.541 60.642 63.200 -0.029 0.000 0.908 208 S HN 1.157 nan 8.310 nan 0.000 0.479 209 T N -1.544 113.011 114.554 0.000 0.000 2.908 209 T HA 0.756 5.106 4.350 0.000 0.000 0.290 209 T C -0.873 173.823 174.700 -0.007 0.000 1.034 209 T CA -0.893 61.213 62.100 0.010 0.000 1.010 209 T CB 2.567 71.458 68.868 0.039 0.000 1.068 209 T HN 0.312 nan 8.240 nan 0.000 0.481 210 K N 1.790 122.175 120.400 -0.024 0.000 2.619 210 K HA 0.559 4.879 4.320 0.000 0.000 0.251 210 K C -1.236 175.334 176.600 -0.051 0.000 0.987 210 K CA -0.804 55.456 56.287 -0.045 0.000 0.844 210 K CB 1.797 34.269 32.500 -0.047 0.000 1.237 210 K HN 0.793 nan 8.250 nan 0.000 0.447 211 V N -0.452 119.420 119.914 -0.070 0.000 2.960 211 V HA 0.681 4.801 4.120 0.000 0.000 0.315 211 V C -1.000 175.039 176.094 -0.091 0.000 1.087 211 V CA -0.732 61.526 62.300 -0.070 0.000 0.982 211 V CB 2.009 33.789 31.823 -0.072 0.000 1.039 211 V HN 0.671 nan 8.190 nan 0.000 0.437 212 D N 1.687 122.043 120.400 -0.074 0.000 2.342 212 D HA 0.641 5.281 4.640 0.000 0.000 0.243 212 D C -1.031 175.232 176.300 -0.062 0.000 1.019 212 D CA -0.408 53.543 54.000 -0.082 0.000 0.864 212 D CB 2.466 43.233 40.800 -0.055 0.000 1.315 212 D HN 0.674 nan 8.370 nan 0.000 0.468 213 K N 1.395 121.752 120.400 -0.071 0.000 2.613 213 K HA 0.187 4.507 4.320 0.000 0.000 0.248 213 K C -0.942 175.673 176.600 0.026 0.000 0.959 213 K CA -0.635 55.641 56.287 -0.020 0.000 0.855 213 K CB 1.179 33.663 32.500 -0.028 0.000 1.143 213 K HN 0.197 nan 8.250 nan 0.000 0.437 214 K N 5.089 125.529 120.400 0.067 0.000 2.350 214 K HA 0.238 4.558 4.320 0.000 0.000 0.279 214 K C -0.376 176.332 176.600 0.181 0.000 1.027 214 K CA -0.461 55.900 56.287 0.124 0.000 0.969 214 K CB 0.512 33.077 32.500 0.109 0.000 0.954 214 K HN 0.538 nan 8.250 nan 0.000 0.474 215 I N 6.524 127.254 120.570 0.267 0.000 2.307 215 I HA 0.128 4.298 4.170 0.000 0.000 0.289 215 I C 0.081 176.501 176.117 0.506 0.000 1.021 215 I CA -0.598 60.898 61.300 0.327 0.000 1.224 215 I CB 0.508 38.676 38.000 0.280 0.000 1.376 215 I HN 0.368 nan 8.210 nan 0.000 0.470 216 V N 5.951 126.104 119.914 0.398 0.000 2.815 216 V HA 0.728 4.848 4.120 0.000 0.000 0.314 216 V C -2.421 173.884 176.094 0.351 0.000 1.064 216 V CA -2.058 60.437 62.300 0.325 0.000 0.952 216 V CB 1.627 33.527 31.823 0.128 0.000 1.020 216 V HN 0.537 nan 8.190 nan 0.000 0.439 217 P HA 0.182 nan 4.420 nan 0.000 0.267 217 P C -0.358 177.010 177.300 0.114 0.000 1.200 217 P CA -0.171 63.012 63.100 0.138 0.000 0.772 217 P CB 0.556 32.142 31.700 -0.191 0.000 0.855 218 R N 1.523 122.104 120.500 0.136 0.000 2.734 218 R HA 0.042 4.382 4.340 0.000 0.000 0.266 218 R C 0.982 177.312 176.300 0.049 0.000 1.044 218 R CA -0.207 55.947 56.100 0.090 0.000 1.128 218 R CB -0.049 30.303 30.300 0.086 0.000 1.010 218 R HN 0.579 nan 8.270 nan 0.000 0.461 219 D N 0.000 120.423 120.400 0.038 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.013 54.000 0.022 0.000 0.868 219 D CB 0.000 40.813 40.800 0.021 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683