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 3f5w_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 3.264 123.176 119.914 -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 1.089 63.391 62.300 0.003 0.000 1.150 2 V CB -0.379 31.445 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 28.899 28.738 0.016 0.000 0.907 3 Q HN 0.499 nan 8.270 nan 0.000 0.439 4 L N 1.248 122.462 121.223 -0.016 0.000 2.372 4 L HA 0.290 4.630 4.340 0.000 0.000 0.274 4 L C -0.913 175.943 176.870 -0.024 0.000 0.988 4 L CA -0.020 54.795 54.840 -0.040 0.000 0.833 4 L CB 1.949 43.971 42.059 -0.061 0.000 1.236 4 L HN -0.020 nan 8.230 nan 0.000 0.410 5 Q N 3.623 123.402 119.800 -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 55.321 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 -2.166 53.654 55.803 0.027 0.000 0.820 6 Q CB 1.732 30.502 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 0.537 177.832 177.300 -0.008 0.000 1.218 7 P CA 0.002 63.104 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 1.081 109.860 108.800 -0.034 0.000 2.418 8 G HA2 0.175 4.135 3.960 0.000 0.000 0.217 8 G HA3 0.175 4.135 3.960 0.000 0.000 0.217 8 G C 0.331 175.190 174.900 -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 -1.442 121.332 122.820 -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 1.505 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 0.338 120.504 120.200 -0.056 0.000 2.287 10 E HA 0.398 4.748 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 -0.507 55.867 56.400 -0.042 0.000 0.788 10 E CB 2.095 31.777 29.700 -0.031 0.000 1.244 10 E HN 0.559 nan 8.360 nan 0.000 0.408 11 L N 3.094 124.300 121.223 -0.027 0.000 2.282 11 L HA 0.497 4.837 4.340 0.000 0.000 0.288 11 L C -1.193 175.691 176.870 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 4.897 124.833 119.914 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 1.826 33.653 31.823 0.007 0.000 0.999 12 V HN 0.661 nan 8.190 nan 0.000 0.424 13 K N 5.272 125.698 120.400 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 -1.463 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 0.555 177.865 177.300 0.016 0.000 1.183 14 P CA 0.907 64.024 63.100 0.029 0.000 0.761 14 P CB 0.624 32.343 31.700 0.031 0.000 0.785 15 G N 1.921 110.727 108.800 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 0.404 175.299 174.900 -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 0.815 178.382 177.584 -0.027 0.000 1.127 16 A CA 1.057 53.085 52.037 -0.015 0.000 0.833 16 A CB 0.697 19.692 19.000 -0.008 0.000 1.140 16 A HN 2.020 nan 8.150 nan 0.000 0.502 17 S N -1.763 113.913 115.700 -0.039 0.000 2.634 17 S HA 0.761 5.231 4.470 0.000 0.000 0.296 17 S C -0.830 173.731 174.600 -0.065 0.000 1.104 17 S CA -0.352 57.812 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 1.931 nan 8.310 nan 0.000 0.493 18 V N 0.314 120.174 119.914 -0.091 0.000 3.087 18 V HA 0.707 4.827 4.120 0.000 0.000 0.306 18 V C -1.683 174.340 176.094 -0.118 0.000 1.187 18 V CA -0.792 61.454 62.300 -0.091 0.000 0.999 18 V CB 2.196 33.966 31.823 -0.089 0.000 1.049 18 V HN 1.110 nan 8.190 nan 0.000 0.431 19 K N 5.717 126.065 120.400 -0.087 0.000 2.425 19 K HA 0.598 4.918 4.320 0.000 0.000 0.259 19 K C -1.226 175.360 176.600 -0.024 0.000 0.978 19 K CA -0.596 55.646 56.287 -0.075 0.000 0.883 19 K CB 1.082 33.550 32.500 -0.054 0.000 1.110 19 K HN 0.718 nan 8.250 nan 0.000 0.436 20 L N 2.767 123.934 121.223 -0.093 0.000 2.375 20 L HA 0.356 4.696 4.340 0.000 0.000 0.271 20 L C 0.379 177.309 176.870 0.099 0.000 1.107 20 L CA -0.558 54.265 54.840 -0.028 0.000 0.806 20 L CB 1.504 43.492 42.059 -0.119 0.000 1.146 20 L HN 0.703 nan 8.230 nan 0.000 0.447 21 S N 0.532 116.327 115.700 0.158 0.000 2.600 21 S HA 0.607 5.077 4.470 0.000 0.000 0.300 21 S C -0.832 173.828 174.600 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 65.202 63.200 0.001 0.000 1.089 21 S HN 0.736 nan 8.310 nan 0.000 0.496 22 C N 3.570 122.834 119.300 -0.061 0.000 2.660 22 C HA 0.570 5.030 4.460 0.000 0.000 0.336 22 C C -1.222 173.667 174.990 -0.169 0.000 1.058 22 C CA -0.672 58.294 59.018 -0.087 0.000 1.368 22 C CB -0.148 27.492 27.740 -0.167 0.000 1.884 22 C HN 0.891 nan 8.230 nan 0.000 0.454 23 K N 4.444 124.767 120.400 -0.128 0.000 2.262 23 K HA 0.611 4.931 4.320 0.000 0.000 0.282 23 K C 0.110 176.656 176.600 -0.091 0.000 1.066 23 K CA 0.117 56.335 56.287 -0.115 0.000 0.901 23 K CB 1.547 34.000 32.500 -0.078 0.000 1.089 23 K HN 0.798 nan 8.250 nan 0.000 0.476 24 A N 2.156 124.920 122.820 -0.093 0.000 2.312 24 A HA 0.633 4.953 4.320 0.000 0.000 0.328 24 A C 0.089 177.630 177.584 -0.073 0.000 1.158 24 A CA -0.449 51.541 52.037 -0.079 0.000 0.821 24 A CB 0.720 19.670 19.000 -0.083 0.000 1.170 24 A HN 0.794 nan 8.150 nan 0.000 0.490 25 S N 0.421 116.079 115.700 -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 0.862 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 -0.314 108.403 108.800 -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 0.992 nan 8.290 nan 0.000 0.548 27 Y N 1.175 121.377 120.300 -0.163 0.000 2.597 27 Y HA 0.399 4.949 4.550 0.000 0.000 0.336 27 Y C 1.552 177.129 175.900 -0.538 0.000 1.216 27 Y CA 1.130 59.009 58.100 -0.368 0.000 1.463 27 Y CB 0.859 39.091 38.460 -0.380 0.000 1.303 27 Y HN 0.790 nan 8.280 nan 0.000 0.576 28 T N 0.971 115.214 114.554 -0.519 0.000 2.848 28 T HA 0.717 5.067 4.350 0.000 0.000 0.285 28 T C -1.036 173.304 174.700 -0.600 0.000 0.995 28 T CA -0.881 60.953 62.100 -0.443 0.000 0.970 28 T CB 0.829 69.578 68.868 -0.198 0.000 0.976 28 T HN 0.255 nan 8.240 nan 0.000 0.441 29 F N 0.500 120.478 119.950 0.046 0.000 2.579 29 F HA 0.599 5.126 4.527 0.000 0.000 0.324 29 F C 1.859 177.661 175.800 0.005 0.000 1.058 29 F CA -1.459 56.558 58.000 0.028 0.000 0.944 29 F CB 1.792 40.806 39.000 0.024 0.000 1.245 29 F HN 0.643 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 1.497 176.235 174.700 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 0.085 115.865 115.700 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 -0.649 57.638 58.200 0.145 0.000 0.919 31 S CB -0.000 63.278 63.200 0.129 0.000 0.780 31 S HN 0.377 nan 8.310 nan 0.000 0.507 32 D N 1.625 122.105 120.400 0.134 0.000 2.345 32 D HA 0.282 4.922 4.640 0.000 0.000 0.247 32 D C -0.977 175.335 176.300 0.019 0.000 1.108 32 D CA 0.190 54.280 54.000 0.149 0.000 0.894 32 D CB 0.506 41.365 40.800 0.098 0.000 1.203 32 D HN 0.389 nan 8.370 nan 0.000 0.430 33 W N 1.448 122.784 121.300 0.060 0.000 2.702 33 W HA 0.399 5.059 4.660 0.000 0.000 0.331 33 W C -0.374 176.165 176.519 0.034 0.000 1.049 33 W CA -0.731 56.630 57.345 0.027 0.000 1.230 33 W CB 1.153 30.630 29.460 0.029 0.000 1.408 33 W HN 0.060 nan 8.180 nan 0.000 0.492 34 I N 4.205 124.849 120.570 0.122 0.000 2.339 34 I HA 0.229 4.399 4.170 0.000 0.000 0.290 34 I C 0.237 176.324 176.117 -0.050 0.000 0.994 34 I CA -0.939 60.373 61.300 0.020 0.000 1.191 34 I CB 0.440 38.409 38.000 -0.051 0.000 1.343 34 I HN 0.440 nan 8.210 nan 0.000 0.458 35 H N 4.445 123.458 119.070 -0.095 0.000 2.567 35 H HA 0.370 4.926 4.556 0.000 0.000 0.345 35 H C -1.311 173.741 175.328 -0.461 0.000 1.169 35 H CA -0.364 55.644 56.048 -0.068 0.000 1.227 35 H CB 2.036 31.839 29.762 0.068 0.000 1.607 35 H HN 0.471 nan 8.280 nan 0.000 0.534 36 W N 0.941 122.196 121.300 -0.074 0.000 2.739 36 W HA 0.461 5.121 4.660 0.000 0.000 0.331 36 W C -0.977 175.499 176.519 -0.073 0.000 1.049 36 W CA -0.483 56.823 57.345 -0.064 0.000 1.234 36 W CB 1.597 31.023 29.460 -0.057 0.000 1.404 36 W HN 0.141 nan 8.180 nan 0.000 0.477 37 V N 3.184 123.259 119.914 0.268 0.000 2.656 37 V HA 0.445 4.565 4.120 0.000 0.000 0.307 37 V C -0.409 175.877 176.094 0.320 0.000 1.051 37 V CA -1.525 60.947 62.300 0.285 0.000 0.893 37 V CB 1.815 33.845 31.823 0.345 0.000 0.999 37 V HN 0.431 nan 8.190 nan 0.000 0.426 38 K N 3.722 124.237 120.400 0.191 0.000 2.182 38 K HA 0.662 4.982 4.320 0.000 0.000 0.262 38 K C -0.841 175.757 176.600 -0.002 0.000 0.957 38 K CA -0.556 55.691 56.287 -0.066 0.000 0.842 38 K CB 1.614 34.053 32.500 -0.102 0.000 1.099 38 K HN 0.773 nan 8.250 nan 0.000 0.438 39 Q N 4.452 124.190 119.800 -0.104 0.000 2.295 39 Q HA 0.249 4.589 4.340 0.000 0.000 0.259 39 Q C -1.255 174.700 176.000 -0.075 0.000 0.966 39 Q CA -0.706 55.101 55.803 0.008 0.000 0.763 39 Q CB 1.291 30.117 28.738 0.146 0.000 1.283 39 Q HN 0.600 nan 8.270 nan 0.000 0.445 40 R N 3.344 123.821 120.500 -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 0.350 30.585 30.300 -0.108 0.000 1.038 40 R HN 0.500 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 0.831 63.852 63.100 -0.132 0.000 0.761 41 P CB 0.539 32.179 31.700 -0.100 0.000 0.795 42 G N 1.687 110.461 108.800 -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 0.174 175.215 174.900 0.234 0.000 0.975 42 G CA 0.333 45.464 45.100 0.051 0.000 0.644 42 G HN 0.773 nan 8.290 nan 0.000 0.537 43 H N -0.546 118.537 119.070 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 1.234 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 -0.037 108.862 108.800 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 -0.686 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 0.174 177.167 176.870 0.204 0.000 1.065 45 L CA -0.267 54.676 54.840 0.172 0.000 0.806 45 L CB 1.456 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 2.710 123.043 120.200 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 6.448 127.854 121.300 0.177 0.000 2.303 47 W HA 0.222 4.882 4.660 0.000 0.000 0.318 47 W C -0.093 176.553 176.519 0.211 0.000 1.362 47 W CA -0.063 57.400 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 0.758 61.856 61.300 -0.338 0.000 1.442 48 I CB -0.364 37.605 38.000 -0.051 0.000 1.194 48 I HN 0.541 nan 8.210 nan 0.000 0.448 49 G N 0.627 108.660 108.800 -1.278 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 -1.917 172.646 174.900 -0.562 0.000 1.313 49 G CA -0.517 43.868 45.100 -1.192 0.000 0.830 49 G HN 0.203 nan 8.290 nan 0.000 0.506 50 E N -1.445 118.634 120.200 -0.201 0.000 2.433 50 E HA 0.770 5.120 4.350 0.000 0.000 0.278 50 E C -1.703 174.948 176.600 0.084 0.000 0.976 50 E CA -1.039 55.361 56.400 0.001 0.000 0.793 50 E CB 2.878 32.611 29.700 0.056 0.000 1.311 50 E HN 0.844 nan 8.360 nan 0.000 0.460 51 I N 1.411 122.064 120.570 0.138 0.000 2.752 51 I HA 0.467 4.637 4.170 0.000 0.000 0.295 51 I C -1.713 174.287 176.117 -0.193 0.000 1.219 51 I CA -1.210 60.110 61.300 0.034 0.000 1.030 51 I CB 2.089 40.106 38.000 0.030 0.000 1.259 51 I HN 0.790 nan 8.210 nan 0.000 0.423 52 I N 8.903 129.131 120.570 -0.570 0.000 2.330 52 I HA 0.437 4.607 4.170 0.000 0.000 0.286 52 I C -2.010 173.876 176.117 -0.385 0.000 1.025 52 I CA -2.289 58.460 61.300 -0.918 0.000 1.197 52 I CB 1.706 38.696 38.000 -1.683 0.000 1.358 52 I HN 0.472 nan 8.210 nan 0.000 0.467 53 P HA -0.206 nan 4.420 nan 0.000 0.216 53 P C 1.648 178.892 177.300 -0.094 0.000 1.153 53 P CA 1.669 64.698 63.100 -0.118 0.000 0.858 53 P CB 0.142 31.791 31.700 -0.084 0.000 0.789 54 S N -2.764 112.873 115.700 -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 1.097 59.275 58.200 -0.038 0.000 0.972 54 S CB -1.182 62.006 63.200 -0.021 0.000 0.774 54 S HN 0.184 nan 8.310 nan 0.000 0.501 55 Y N 0.811 121.020 120.300 -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 0.318 58.354 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 1.380 110.168 108.800 -0.020 0.000 2.175 56 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 56 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 56 G C 0.404 175.325 174.900 0.035 0.000 0.982 56 G CA 0.175 45.255 45.100 -0.034 0.000 0.641 56 G HN 0.402 nan 8.290 nan 0.000 0.527 57 R N 0.599 121.170 120.500 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 0.390 56.583 56.100 0.155 0.000 1.047 57 R CB 0.667 31.115 30.300 0.248 0.000 1.016 57 R HN 0.724 nan 8.270 nan 0.000 0.477 58 A N 3.946 126.834 122.820 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 1.480 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 0.039 118.651 118.700 -0.146 0.000 2.292 59 N HA 0.663 5.403 4.740 0.000 0.000 0.303 59 N C -1.776 173.521 175.510 -0.356 0.000 1.140 59 N CA -0.034 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 -0.568 119.825 120.300 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 39.535 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 0.266 0.000 2.440 61 N HA -0.039 4.701 4.740 0.000 0.000 0.265 61 N C 0.386 176.062 175.510 0.276 0.000 1.239 61 N CA 0.544 53.836 53.050 0.404 0.000 0.909 61 N CB 0.646 39.332 38.487 0.332 0.000 1.066 61 N HN 0.834 nan 8.380 nan 0.000 0.474 62 E N 2.556 122.907 120.200 0.251 0.000 2.285 62 E HA -0.141 4.209 4.350 0.000 0.000 0.194 62 E C 0.891 177.571 176.600 0.133 0.000 0.997 62 E CA 0.571 57.072 56.400 0.169 0.000 0.845 62 E CB 0.219 30.005 29.700 0.143 0.000 0.782 62 E HN 0.438 nan 8.360 nan 0.000 0.491 63 K N 1.435 121.923 120.400 0.148 0.000 2.439 63 K HA -0.007 4.313 4.320 0.000 0.000 0.197 63 K C 0.660 177.324 176.600 0.106 0.000 1.041 63 K CA 0.352 56.709 56.287 0.118 0.000 0.970 63 K CB -0.085 32.490 32.500 0.125 0.000 0.773 63 K HN 0.221 nan 8.250 nan 0.000 0.479 64 I N -2.048 118.590 120.570 0.114 0.000 2.785 64 I HA 0.398 4.568 4.170 0.000 0.000 0.302 64 I C -1.145 175.015 176.117 0.071 0.000 1.069 64 I CA -1.486 59.871 61.300 0.094 0.000 1.045 64 I CB 1.783 39.848 38.000 0.110 0.000 1.236 64 I HN -0.284 nan 8.210 nan 0.000 0.429 65 Q N 3.342 123.174 119.800 0.054 0.000 2.263 65 Q HA 0.083 4.423 4.340 0.000 0.000 0.289 65 Q C -0.403 175.606 176.000 0.016 0.000 1.061 65 Q CA 0.471 56.291 55.803 0.029 0.000 0.927 65 Q CB 0.306 29.060 28.738 0.026 0.000 1.154 65 Q HN 0.466 nan 8.270 nan 0.000 0.378 66 K N 3.032 123.420 120.400 -0.021 0.000 2.336 66 K HA -0.008 4.312 4.320 0.000 0.000 0.290 66 K C 0.082 176.633 176.600 -0.082 0.000 1.067 66 K CA -0.016 56.227 56.287 -0.073 0.000 0.962 66 K CB 0.370 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 1.796 122.161 120.400 -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 0.132 56.380 56.287 -0.065 0.000 1.022 67 K CB 1.046 33.531 32.500 -0.025 0.000 0.894 67 K HN 0.589 nan 8.250 nan 0.000 0.540 68 A N 0.869 123.628 122.820 -0.102 0.000 2.320 68 A HA 0.654 4.974 4.320 0.000 0.000 0.334 68 A C -0.612 176.923 177.584 -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 20.001 19.000 -0.084 0.000 1.218 68 A HN 0.010 nan 8.150 nan 0.000 0.482 69 T N 2.095 116.617 114.554 -0.053 0.000 2.949 69 T HA 0.493 4.843 4.350 0.000 0.000 0.300 69 T C -0.718 174.002 174.700 0.033 0.000 0.988 69 T CA -0.160 61.955 62.100 0.024 0.000 0.993 69 T CB 0.465 69.299 68.868 -0.056 0.000 0.984 69 T HN 0.475 nan 8.240 nan 0.000 0.442 70 L N 3.756 125.066 121.223 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 -0.748 54.108 54.840 0.026 0.000 0.806 70 L CB 1.511 43.556 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 0.227 0.000 1.119 71 T CA -0.862 61.316 62.100 0.130 0.000 1.007 71 T CB 2.368 71.286 68.868 0.084 0.000 1.225 71 T HN 0.775 nan 8.240 nan 0.000 0.515 72 A N 0.688 123.625 122.820 0.195 0.000 2.517 72 A HA 0.658 4.978 4.320 0.000 0.000 0.297 72 A C -1.634 176.057 177.584 0.177 0.000 1.050 72 A CA -0.714 51.442 52.037 0.198 0.000 0.694 72 A CB 1.726 20.774 19.000 0.080 0.000 1.277 72 A HN 0.901 nan 8.150 nan 0.000 0.400 73 D N 1.961 122.497 120.400 0.227 0.000 2.441 73 D HA 0.271 4.911 4.640 0.000 0.000 0.231 73 D C 0.634 176.981 176.300 0.078 0.000 1.073 73 D CA -0.369 53.731 54.000 0.167 0.000 0.850 73 D CB 1.701 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 1.911 58.202 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 -0.624 115.084 115.700 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 1.330 59.535 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 -0.165 115.553 115.700 0.029 0.000 2.540 76 S HA 0.361 4.831 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 -0.326 62.914 63.200 0.068 0.000 0.806 76 S HN 0.388 nan 8.310 nan 0.000 0.496 77 S N 1.217 116.910 115.700 -0.012 0.000 3.549 77 S HA -0.127 4.343 4.470 0.000 0.000 0.366 77 S C -0.055 174.500 174.600 -0.074 0.000 1.012 77 S CA 1.026 59.201 58.200 -0.041 0.000 1.141 77 S CB -2.067 61.101 63.200 -0.053 0.000 0.910 77 S HN 0.797 nan 8.310 nan 0.000 0.471 78 T N 1.360 115.862 114.554 -0.086 0.000 2.841 78 T HA 0.723 5.073 4.350 0.000 0.000 0.283 78 T C 0.009 174.496 174.700 -0.354 0.000 1.000 78 T CA 0.024 61.964 62.100 -0.266 0.000 0.977 78 T CB 1.913 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 2.732 125.326 122.820 -0.377 0.000 2.324 79 A HA 0.903 5.223 4.320 0.000 0.000 0.330 79 A C -1.187 176.238 177.584 -0.266 0.000 1.165 79 A CA -0.610 51.349 52.037 -0.129 0.000 0.813 79 A CB 0.453 19.514 19.000 0.101 0.000 1.197 79 A HN 0.700 nan 8.150 nan 0.000 0.484 80 F N 0.400 120.449 119.950 0.166 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 -0.570 57.435 58.000 0.008 0.000 0.921 80 F CB 2.433 41.410 39.000 -0.038 0.000 1.209 80 F HN 0.513 nan 8.300 nan 0.000 0.462 81 M N 3.005 122.365 119.600 -0.400 0.000 2.053 81 M HA 0.389 4.869 4.480 0.000 0.000 0.297 81 M C -1.385 174.673 176.300 -0.404 0.000 0.921 81 M CA -0.766 54.116 55.300 -0.696 0.000 0.918 81 M CB 1.305 32.977 32.600 -1.546 0.000 1.499 81 M HN 0.675 nan 8.290 nan 0.000 0.422 82 Q N 4.719 124.368 119.800 -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 0.097 55.785 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 3.339 124.427 121.223 -0.225 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 -0.140 0.000 1.033 83 L CA -0.663 54.051 54.840 -0.210 0.000 0.807 83 L CB 1.485 43.368 42.059 -0.292 0.000 1.209 83 L HN 0.756 nan 8.230 nan 0.000 0.423 84 S N 0.232 115.867 115.700 -0.109 0.000 2.566 84 S HA 0.538 5.008 4.470 0.000 0.000 0.298 84 S C -0.012 174.555 174.600 -0.056 0.000 1.083 84 S CA -0.736 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 0.570 nan 8.310 nan 0.000 0.491 85 S N 0.706 116.381 115.700 -0.042 0.000 3.572 85 S HA -0.118 4.352 4.470 0.000 0.000 0.394 85 S C 0.062 174.652 174.600 -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 1.225 122.441 121.223 -0.012 0.000 2.418 86 L HA 0.626 4.966 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 -0.279 54.564 54.840 0.005 0.000 0.809 86 L CB 0.948 43.008 42.059 0.002 0.000 1.124 86 L HN 0.576 nan 8.230 nan 0.000 0.456 87 T N -3.563 111.013 114.554 0.036 0.000 2.864 87 T HA 0.207 4.557 4.350 0.000 0.000 0.289 87 T C 0.889 175.623 174.700 0.056 0.000 1.082 87 T CA -0.091 62.034 62.100 0.041 0.000 1.009 87 T CB 1.468 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 -0.111 115.623 115.700 0.058 0.000 2.440 88 S HA -0.141 4.329 4.470 0.000 0.000 0.238 88 S C 1.393 176.032 174.600 0.066 0.000 1.010 88 S CA 0.895 59.135 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 1.611 121.849 120.200 0.063 0.000 2.268 89 E HA -0.066 4.284 4.350 0.000 0.000 0.195 89 E C 0.913 177.563 176.600 0.083 0.000 0.995 89 E CA 0.803 57.242 56.400 0.066 0.000 0.836 89 E CB -0.328 29.410 29.700 0.063 0.000 0.763 89 E HN 0.689 nan 8.360 nan 0.000 0.491 90 D N 0.481 120.940 120.400 0.099 0.000 2.349 90 D HA 0.021 4.661 4.640 0.000 0.000 0.215 90 D C 0.031 176.449 176.300 0.198 0.000 1.016 90 D CA 0.157 54.253 54.000 0.159 0.000 0.870 90 D CB 0.281 41.159 40.800 0.130 0.000 0.917 90 D HN -0.117 nan 8.370 nan 0.000 0.524 91 S N 0.721 116.492 115.700 0.118 0.000 2.516 91 S HA 0.470 4.940 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 57.990 58.200 0.098 0.000 1.066 91 S CB 1.171 64.413 63.200 0.069 0.000 0.884 91 S HN 0.370 nan 8.310 nan 0.000 0.491 92 A N 3.040 125.859 122.820 -0.001 0.000 2.415 92 A HA 0.537 4.857 4.320 0.000 0.000 0.294 92 A C -1.398 176.041 177.584 -0.242 0.000 1.019 92 A CA -0.761 51.164 52.037 -0.186 0.000 0.603 92 A CB 0.385 19.170 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 62.175 62.300 -0.343 0.000 0.938 93 V CB 0.677 32.259 31.823 -0.402 0.000 0.986 93 V HN 0.639 nan 8.190 nan 0.000 0.467 94 Y N 4.347 124.534 120.300 -0.188 0.000 2.328 94 Y HA 0.562 5.112 4.550 0.000 0.000 0.333 94 Y C -0.293 175.596 175.900 -0.019 0.000 0.958 94 Y CA -0.562 57.536 58.100 -0.003 0.000 1.167 94 Y CB 1.111 39.642 38.460 0.118 0.000 1.151 94 Y HN 0.528 nan 8.280 nan 0.000 0.470 95 Y N 2.002 122.479 120.300 0.294 0.000 2.376 95 Y HA 0.532 5.082 4.550 0.000 0.000 0.325 95 Y C 0.510 176.365 175.900 -0.076 0.000 1.199 95 Y CA -1.270 56.936 58.100 0.177 0.000 1.206 95 Y CB 1.094 39.747 38.460 0.322 0.000 1.229 95 Y HN 0.664 nan 8.280 nan 0.000 0.480 96 C N 0.531 119.709 119.300 -0.203 0.000 2.529 96 C HA 1.028 5.488 4.460 0.000 0.000 0.329 96 C C -0.247 174.425 174.990 -0.531 0.000 1.194 96 C CA -0.862 57.645 59.018 -0.852 0.000 1.779 96 C CB 0.448 27.425 27.740 -1.271 0.000 2.322 96 C HN 1.037 nan 8.230 nan 0.000 0.500 97 A N 2.357 124.794 122.820 -0.638 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 -0.298 0.000 1.072 97 A CA -0.642 51.009 52.037 -0.644 0.000 0.691 97 A CB 1.355 19.467 19.000 -1.479 0.000 1.291 97 A HN 1.117 nan 8.150 nan 0.000 0.404 98 R N 1.388 121.797 120.500 -0.151 0.000 2.445 98 R HA 0.539 4.879 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 -0.216 55.902 56.100 0.030 0.000 0.862 98 R CB 1.263 31.571 30.300 0.013 0.000 1.144 98 R HN 0.817 nan 8.270 nan 0.000 0.447 99 E N 4.069 124.393 120.200 0.206 0.000 2.199 99 E HA 0.217 4.567 4.350 0.000 0.000 0.265 99 E C -0.392 176.261 176.600 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 30.881 29.700 0.099 0.000 1.148 99 E HN 0.543 nan 8.360 nan 0.000 0.412 100 R N 2.359 122.823 120.500 -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 -0.468 29.827 30.300 -0.008 0.000 1.189 100 R HN 0.857 nan 8.270 nan 0.000 0.526 101 G N 2.039 110.880 108.800 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 0.045 174.870 174.900 -0.125 0.000 0.983 101 G CA 0.660 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 -1.414 118.841 120.400 -0.241 0.000 2.538 102 D HA 0.448 5.088 4.640 0.000 0.000 0.231 102 D C 1.649 177.767 176.300 -0.303 0.000 1.229 102 D CA 0.307 54.159 54.000 -0.247 0.000 0.828 102 D CB -0.256 40.426 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 -0.478 0.000 0.998 103 G CA 0.364 45.239 45.100 -0.375 0.000 0.621 103 G HN 0.568 nan 8.290 nan 0.000 0.519 104 Y N -1.014 119.044 120.300 -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 -0.449 0.000 1.012 104 Y CA -3.173 54.641 58.100 -0.477 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 2.038 122.023 119.950 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 -0.290 57.650 58.000 -0.101 0.000 1.173 105 F CB 0.820 39.591 39.000 -0.380 0.000 1.402 105 F HN 0.914 nan 8.300 nan 0.000 0.595 106 A N 2.598 125.590 122.820 0.286 0.000 1.940 106 A HA -0.015 4.305 4.320 0.000 0.000 0.219 106 A C 0.724 178.471 177.584 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 -2.188 173.960 176.094 0.090 0.000 1.187 107 V CA -1.069 61.357 62.300 0.211 0.000 0.999 107 V CB 1.855 33.759 31.823 0.134 0.000 1.049 107 V HN 0.466 nan 8.190 nan 0.000 0.431 108 W N 2.659 123.949 121.300 -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 57.098 57.345 -0.071 0.000 1.198 108 W CB 1.725 31.087 29.460 -0.163 0.000 1.423 108 W HN 0.873 nan 8.180 nan 0.000 0.532 109 G N 0.177 109.108 108.800 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 -0.102 45.096 45.100 0.163 0.000 0.939 109 G HN 0.713 nan 8.290 nan 0.000 0.513 110 A N -1.103 121.831 122.820 0.191 0.000 2.119 110 A HA 0.513 4.833 4.320 0.000 0.000 0.216 110 A C 1.498 179.218 177.584 0.226 0.000 1.152 110 A CA 1.469 53.624 52.037 0.197 0.000 0.708 110 A CB -0.882 18.173 19.000 0.091 0.000 0.805 110 A HN 2.564 nan 8.150 nan 0.000 0.460 111 G N -2.142 106.753 108.800 0.158 0.000 2.719 111 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 111 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 111 G C -0.456 174.389 174.900 -0.091 0.000 1.201 111 G CA -0.348 44.666 45.100 -0.142 0.000 0.768 111 G HN 0.616 nan 8.290 nan 0.000 0.629 112 T N 2.208 116.729 114.554 -0.056 0.000 2.770 112 T HA 0.609 4.959 4.350 0.000 0.000 0.283 112 T C 0.474 175.177 174.700 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 70.284 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 0.349 4.699 4.350 0.000 0.000 0.296 113 T C 0.215 174.919 174.700 0.006 0.000 0.922 113 T CA -0.354 61.723 62.100 -0.038 0.000 1.079 113 T CB 0.245 69.063 68.868 -0.083 0.000 0.892 113 T HN 0.299 nan 8.240 nan 0.000 0.514 114 V N 4.631 124.597 119.914 0.087 0.000 2.398 114 V HA 0.434 4.555 4.120 0.000 0.000 0.286 114 V C 0.400 176.531 176.094 0.062 0.000 1.026 114 V CA -0.656 61.699 62.300 0.092 0.000 0.868 114 V CB 1.757 33.690 31.823 0.183 0.000 0.982 114 V HN 0.894 nan 8.190 nan 0.000 0.443 115 T N 4.362 118.926 114.554 0.017 0.000 2.786 115 T HA 0.467 4.817 4.350 0.000 0.000 0.283 115 T C -0.366 174.370 174.700 0.060 0.000 0.992 115 T CA -0.365 61.747 62.100 0.020 0.000 0.954 115 T CB 1.535 70.360 68.868 -0.072 0.000 0.934 115 T HN 0.320 nan 8.240 nan 0.000 0.440 116 V N 3.505 123.473 119.914 0.089 0.000 2.318 116 V HA 0.706 4.826 4.120 0.000 0.000 0.271 116 V C 0.174 176.345 176.094 0.129 0.000 1.030 116 V CA -0.267 62.088 62.300 0.092 0.000 0.844 116 V CB 0.752 32.620 31.823 0.075 0.000 1.015 116 V HN 0.926 nan 8.190 nan 0.000 0.460 117 S N 2.926 118.720 115.700 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 -0.157 58.157 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 1.282 117.035 115.700 0.089 0.000 2.501 118 S HA 0.344 4.814 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 62.965 63.200 0.018 0.000 0.778 118 S HN 0.986 nan 8.310 nan 0.000 0.523 119 A N 3.159 125.975 122.820 -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 0.044 0.000 1.078 119 A CA -0.080 51.874 52.037 -0.139 0.000 0.773 119 A CB 0.148 18.762 19.000 -0.644 0.000 1.023 119 A HN 0.310 nan 8.150 nan 0.000 0.504 120 K N 0.831 121.239 120.400 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 32.581 32.500 0.066 0.000 1.060 120 K HN 0.473 nan 8.250 nan 0.000 0.449 121 T N 1.547 116.263 114.554 0.269 0.000 2.926 121 T HA 0.227 4.577 4.350 0.000 0.000 0.307 121 T C -0.460 174.404 174.700 0.273 0.000 1.059 121 T CA 0.193 62.483 62.100 0.316 0.000 1.122 121 T CB 0.258 69.246 68.868 0.200 0.000 0.972 121 T HN 0.586 nan 8.240 nan 0.000 0.545 122 T N 5.079 119.836 114.554 0.339 0.000 3.293 122 T HA 0.369 4.719 4.350 0.000 0.000 0.320 122 T C -2.741 172.072 174.700 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 -2.690 174.583 177.300 -0.044 0.000 1.223 123 P CA -1.369 61.749 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 -0.218 62.858 63.100 -0.039 0.000 0.798 124 P CB 0.706 32.344 31.700 -0.104 0.000 0.979 125 S N 0.678 116.304 115.700 -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 -0.533 0.000 1.115 125 S CA -0.595 57.404 58.200 -0.334 0.000 1.095 125 S CB 0.626 63.618 63.200 -0.346 0.000 0.987 125 S HN 0.193 nan 8.310 nan 0.000 0.474 126 V N 5.165 124.774 119.914 -0.509 0.000 2.350 126 V HA 0.401 4.521 4.120 0.000 0.000 0.276 126 V C -1.150 174.697 176.094 -0.410 0.000 1.028 126 V CA -0.572 61.502 62.300 -0.377 0.000 0.860 126 V CB -0.080 31.623 31.823 -0.200 0.000 0.990 126 V HN 0.739 nan 8.190 nan 0.000 0.453 127 Y N 5.367 125.691 120.300 0.041 0.000 2.446 127 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 127 Y C -2.319 173.621 175.900 0.067 0.000 1.055 127 Y CA -3.254 54.876 58.100 0.050 0.000 1.101 127 Y CB 1.492 39.982 38.460 0.050 0.000 1.221 127 Y HN 0.442 nan 8.280 nan 0.000 0.460 128 P HA 0.318 nan 4.420 nan 0.000 0.274 128 P C -0.986 176.418 177.300 0.173 0.000 1.231 128 P CA -0.287 62.927 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 1.436 122.751 121.223 0.155 0.000 2.454 129 L HA 0.638 4.978 4.340 0.000 0.000 0.258 129 L C -0.199 176.708 176.870 0.061 0.000 1.025 129 L CA -0.573 54.332 54.840 0.108 0.000 0.901 129 L CB 1.143 43.269 42.059 0.112 0.000 1.210 129 L HN 0.356 nan 8.230 nan 0.000 0.457 130 A N 3.460 126.328 122.820 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 0.800 19.938 19.000 0.230 0.000 1.234 130 A HN 0.393 nan 8.150 nan 0.000 0.469 131 P HA 0.280 nan 4.420 nan 0.000 0.268 131 P C 0.591 177.948 177.300 0.094 0.000 1.208 131 P CA 0.306 63.450 63.100 0.074 0.000 0.777 131 P CB 0.551 32.303 31.700 0.086 0.000 0.875 132 G N 0.205 109.043 108.800 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 1.162 176.098 174.900 0.060 0.000 1.206 132 G CA -0.205 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 -0.229 115.501 115.700 0.050 0.000 2.442 133 S HA -0.017 4.453 4.470 0.000 0.000 0.236 133 S C 2.211 176.833 174.600 0.037 0.000 1.007 133 S CA 1.516 59.743 58.200 0.045 0.000 0.965 133 S CB -0.245 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 0.062 122.902 122.820 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 0.306 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 1.021 123.863 122.820 0.037 0.000 2.450 135 A HA 0.497 4.817 4.320 0.000 0.000 0.255 135 A C 0.115 177.723 177.584 0.039 0.000 1.096 135 A CA -0.447 51.611 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 1.768 121.587 119.800 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 -0.216 55.605 55.803 0.031 0.000 0.933 136 Q CB 0.865 29.616 28.738 0.022 0.000 1.189 136 Q HN 0.481 nan 8.270 nan 0.000 0.417 137 T N 2.594 117.173 114.554 0.043 0.000 2.909 137 T HA 0.366 4.716 4.350 0.000 0.000 0.286 137 T C -0.072 174.647 174.700 0.033 0.000 1.002 137 T CA -0.516 61.611 62.100 0.045 0.000 1.074 137 T CB 0.390 69.302 68.868 0.073 0.000 0.984 137 T HN 0.683 nan 8.240 nan 0.000 0.495 138 N N 1.209 119.924 118.700 0.025 0.000 2.818 138 N HA 0.192 4.932 4.740 0.000 0.000 0.312 138 N C 1.560 177.082 175.510 0.020 0.000 1.368 138 N CA -0.031 53.030 53.050 0.018 0.000 0.817 138 N CB -0.049 38.444 38.487 0.010 0.000 1.116 138 N HN 0.727 nan 8.380 nan 0.000 0.519 139 S N -0.741 114.966 115.700 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 0.039 63.243 63.200 0.008 0.000 0.769 139 S HN 0.304 nan 8.310 nan 0.000 0.533 140 M N 1.157 120.760 119.600 0.004 0.000 2.619 140 M HA 0.606 5.086 4.480 0.000 0.000 0.297 140 M C -1.086 175.205 176.300 -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 34.506 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 -0.971 175.019 176.094 -0.174 0.000 1.073 141 V CA -0.114 62.142 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 7.940 122.388 114.554 -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 61.816 62.100 -0.211 0.000 0.966 142 T CB 0.901 69.704 68.868 -0.109 0.000 0.933 142 T HN 0.556 nan 8.240 nan 0.000 0.442 143 L N 1.625 122.624 121.223 -0.373 0.000 2.235 143 L HA 1.001 5.342 4.340 0.000 0.000 0.260 143 L C 0.620 177.352 176.870 -0.232 0.000 1.025 143 L CA -1.037 53.586 54.840 -0.362 0.000 0.836 143 L CB 2.136 43.853 42.059 -0.571 0.000 1.395 143 L HN 0.827 nan 8.230 nan 0.000 0.443 144 G N -0.908 107.883 108.800 -0.015 0.000 2.488 144 G HA2 0.525 4.486 3.960 0.000 0.000 0.301 144 G HA3 0.525 4.486 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 -0.230 45.012 45.100 0.237 0.000 0.803 144 G HN 0.924 nan 8.290 nan 0.000 0.482 145 C N -1.112 118.429 119.300 0.402 0.000 2.782 145 C HA 0.817 5.277 4.460 0.000 0.000 0.328 145 C C -0.844 174.267 174.990 0.200 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 3.713 125.046 121.223 0.183 0.000 2.275 146 L HA 0.769 5.109 4.340 0.000 0.000 0.288 146 L C -0.454 176.493 176.870 0.127 0.000 1.046 146 L CA -0.175 54.778 54.840 0.188 0.000 0.805 146 L CB 1.439 43.646 42.059 0.247 0.000 1.193 146 L HN 0.731 nan 8.230 nan 0.000 0.426 147 V N 6.250 126.245 119.914 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 -0.654 61.714 62.300 0.114 0.000 0.814 147 V CB 0.707 32.593 31.823 0.104 0.000 1.021 147 V HN 0.859 nan 8.190 nan 0.000 0.440 148 K N 2.082 122.573 120.400 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 0.832 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 0.929 46.044 45.100 0.024 0.000 0.791 149 G HN 0.760 nan 8.290 nan 0.000 0.502 150 Y N -1.892 118.445 120.300 0.062 0.000 2.528 150 Y HA 0.885 5.435 4.550 0.000 0.000 0.335 150 Y C -0.530 175.540 175.900 0.283 0.000 1.093 150 Y CA -3.427 54.673 58.100 0.000 0.000 1.134 150 Y CB 1.489 39.772 38.460 -0.295 0.000 1.253 150 Y HN 0.525 nan 8.280 nan 0.000 0.478 151 F N 3.526 123.691 119.950 0.359 0.000 2.669 151 F HA 0.566 5.093 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 -1.816 56.438 58.000 0.424 0.000 1.028 151 F CB 2.133 41.271 39.000 0.231 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 62.342 63.100 -0.848 0.000 0.769 152 P CB 1.264 32.375 31.700 -0.982 0.000 1.327 153 E N 0.237 120.254 120.200 -0.304 0.000 2.409 153 E HA 0.210 4.560 4.350 0.000 0.000 0.257 153 E C -1.779 174.735 176.600 -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 -0.409 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 -4.561 115.229 119.914 -0.206 0.000 2.876 155 V HA 0.743 4.863 4.120 0.000 0.000 0.312 155 V C -0.701 175.300 176.094 -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 3.153 117.630 114.554 -0.129 0.000 2.792 156 T HA 0.674 5.024 4.350 0.000 0.000 0.280 156 T C -0.476 174.154 174.700 -0.117 0.000 0.990 156 T CA -0.362 61.680 62.100 -0.096 0.000 0.960 156 T CB 1.432 70.254 68.868 -0.076 0.000 0.939 156 T HN 0.752 nan 8.240 nan 0.000 0.439 157 V N 4.404 124.255 119.914 -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 -0.784 61.416 62.300 -0.166 0.000 0.861 157 V CB 1.521 33.266 31.823 -0.131 0.000 0.985 157 V HN 1.096 nan 8.190 nan 0.000 0.436 158 T N 0.337 114.734 114.554 -0.263 0.000 2.916 158 T HA 0.727 5.077 4.350 0.000 0.000 0.292 158 T C -1.347 173.121 174.700 -0.386 0.000 1.064 158 T CA -0.743 61.254 62.100 -0.173 0.000 1.011 158 T CB 1.825 70.642 68.868 -0.084 0.000 1.152 158 T HN 0.430 nan 8.240 nan 0.000 0.510 159 W N 0.826 122.109 121.300 -0.028 0.000 2.587 159 W HA 0.557 5.217 4.660 0.000 0.000 0.324 159 W C -0.032 176.478 176.519 -0.015 0.000 1.040 159 W CA -0.400 56.931 57.345 -0.024 0.000 1.222 159 W CB 0.828 30.265 29.460 -0.038 0.000 1.381 159 W HN 0.784 nan 8.180 nan 0.000 0.483 160 N N 2.090 120.890 118.700 0.166 0.000 2.705 160 N HA -0.238 4.502 4.740 0.000 0.000 0.255 160 N C 0.260 175.804 175.510 0.055 0.000 1.008 160 N CA 1.567 54.682 53.050 0.108 0.000 0.742 160 N CB -1.584 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 -2.755 112.951 115.700 0.010 0.000 3.445 161 S HA -0.200 4.270 4.470 0.000 0.000 0.319 161 S C 1.431 176.035 174.600 0.006 0.000 1.209 161 S CA 1.990 60.187 58.200 -0.006 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 -0.441 108.375 108.800 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 -0.840 114.889 115.700 0.049 0.000 2.474 163 S HA 0.328 4.798 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 59.545 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 1.484 122.757 121.223 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 -0.084 54.801 54.840 0.075 0.000 0.841 164 L CB 1.485 43.613 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 0.755 175.325 174.600 -0.049 0.000 1.081 165 S CA 0.402 58.607 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 0.463 116.126 115.700 -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 0.864 59.008 58.200 -0.093 0.000 1.052 166 S CB 0.193 63.353 63.200 -0.068 0.000 0.884 166 S HN 1.357 nan 8.310 nan 0.000 0.506 167 G N 2.368 111.039 108.800 -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 0.164 45.073 45.100 -0.319 0.000 0.713 167 G HN 1.016 nan 8.290 nan 0.000 0.515 168 V N 1.924 121.572 119.914 -0.444 0.000 2.448 168 V HA 0.651 4.771 4.120 0.000 0.000 0.295 168 V C -0.289 175.563 176.094 -0.404 0.000 1.025 168 V CA -1.034 61.022 62.300 -0.406 0.000 0.859 168 V CB 1.735 33.467 31.823 -0.153 0.000 0.988 168 V HN 0.365 nan 8.190 nan 0.000 0.431 169 H N 1.996 120.964 119.070 -0.170 0.000 2.658 169 H HA 0.504 5.060 4.556 0.000 0.000 0.337 169 H C -0.576 174.547 175.328 -0.343 0.000 1.009 169 H CA -0.530 55.334 56.048 -0.308 0.000 1.231 169 H CB 2.162 31.626 29.762 -0.498 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 0.167 174.756 174.700 -0.184 0.000 0.999 170 T CA -0.565 61.483 62.100 -0.086 0.000 0.952 170 T CB 0.130 69.020 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 -2.290 55.759 58.000 0.083 0.000 1.232 171 F CB -0.110 38.935 39.000 0.076 0.000 1.175 171 F HN 0.328 nan 8.300 nan 0.000 0.569 172 P HA 0.138 nan 4.420 nan 0.000 0.266 172 P C -0.866 176.551 177.300 0.196 0.000 1.195 172 P CA -0.153 63.048 63.100 0.169 0.000 0.768 172 P CB 0.514 32.295 31.700 0.135 0.000 0.838 173 A N 2.774 125.705 122.820 0.186 0.000 2.386 173 A HA 0.458 4.778 4.320 0.000 0.000 0.248 173 A C 0.062 177.786 177.584 0.234 0.000 1.082 173 A CA -0.242 51.932 52.037 0.229 0.000 0.789 173 A CB 0.002 19.154 19.000 0.254 0.000 1.025 173 A HN 0.466 nan 8.150 nan 0.000 0.490 174 V N 0.520 120.552 119.914 0.196 0.000 2.555 174 V HA 0.706 4.826 4.120 0.000 0.000 0.302 174 V C -0.501 175.617 176.094 0.040 0.000 1.038 174 V CA -0.961 61.410 62.300 0.119 0.000 0.887 174 V CB 1.185 33.040 31.823 0.054 0.000 0.991 174 V HN 0.868 nan 8.190 nan 0.000 0.434 175 L N 4.130 125.320 121.223 -0.055 0.000 2.264 175 L HA 0.672 5.012 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 0.368 55.012 54.840 -0.326 0.000 0.807 175 L CB 1.066 42.887 42.059 -0.397 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 55.397 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 3.967 119.580 115.700 -0.145 0.000 3.706 177 S HA -0.151 4.319 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 1.137 59.252 58.200 -0.141 0.000 1.143 177 S CB -1.209 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 -1.304 118.939 120.400 -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 -0.399 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 -0.561 120.482 121.223 -0.300 0.000 2.445 179 L HA 0.479 4.819 4.340 0.000 0.000 0.262 179 L C -0.337 176.328 176.870 -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 0.136 120.236 120.300 -0.333 0.000 2.453 180 Y HA 0.662 5.212 4.550 0.000 0.000 0.326 180 Y C 0.300 175.847 175.900 -0.588 0.000 1.186 180 Y CA -0.358 57.417 58.100 -0.540 0.000 1.200 180 Y CB 2.239 40.169 38.460 -0.883 0.000 1.247 180 Y HN 0.379 nan 8.280 nan 0.000 0.482 181 T N 3.585 118.079 114.554 -0.100 0.000 2.993 181 T HA 0.641 4.991 4.350 0.000 0.000 0.312 181 T C -1.680 173.113 174.700 0.154 0.000 1.115 181 T CA -0.718 61.404 62.100 0.036 0.000 1.027 181 T CB 1.240 70.129 68.868 0.036 0.000 1.116 181 T HN 0.506 nan 8.240 nan 0.000 0.464 182 L N -0.428 120.936 121.223 0.234 0.000 2.568 182 L HA 1.014 5.354 4.340 0.000 0.000 0.257 182 L C -0.890 176.124 176.870 0.241 0.000 1.024 182 L CA -0.730 54.258 54.840 0.247 0.000 0.854 182 L CB 1.660 43.893 42.059 0.291 0.000 1.460 182 L HN 0.505 nan 8.230 nan 0.000 0.409 183 S N -0.152 115.724 115.700 0.293 0.000 2.599 183 S HA 0.851 5.321 4.470 0.000 0.000 0.294 183 S C -1.065 173.804 174.600 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 65.170 63.200 0.250 0.000 1.093 183 S HN 0.900 nan 8.310 nan 0.000 0.488 184 S N 0.927 116.866 115.700 0.398 0.000 2.513 184 S HA 0.723 5.193 4.470 0.000 0.000 0.299 184 S C -0.841 174.016 174.600 0.428 0.000 1.087 184 S CA -0.474 57.972 58.200 0.410 0.000 1.012 184 S CB 1.471 64.935 63.200 0.440 0.000 1.044 184 S HN 0.609 nan 8.310 nan 0.000 0.485 185 S N 2.715 118.561 115.700 0.243 0.000 2.501 185 S HA 0.812 5.282 4.470 0.000 0.000 0.301 185 S C -1.202 173.192 174.600 -0.344 0.000 1.096 185 S CA -0.528 57.698 58.200 0.043 0.000 1.063 185 S CB 1.371 64.688 63.200 0.196 0.000 1.042 185 S HN 0.857 nan 8.310 nan 0.000 0.494 186 V N 4.001 123.556 119.914 -0.598 0.000 2.808 186 V HA 0.732 4.852 4.120 0.000 0.000 0.308 186 V C -1.110 174.655 176.094 -0.549 0.000 1.099 186 V CA -0.163 61.636 62.300 -0.835 0.000 0.920 186 V CB 2.350 33.182 31.823 -1.652 0.000 1.014 186 V HN 0.991 nan 8.190 nan 0.000 0.425 187 T N 5.994 120.296 114.554 -0.421 0.000 2.841 187 T HA 0.703 5.053 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 1.106 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 1.662 33.430 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 1.056 178.387 177.300 0.051 0.000 1.193 189 P CA 0.654 63.761 63.100 0.012 0.000 0.763 189 P CB 0.840 32.549 31.700 0.016 0.000 0.810 190 S N 1.726 117.460 115.700 0.056 0.000 2.402 190 S HA -0.212 4.258 4.470 0.000 0.000 0.233 190 S C 1.810 176.484 174.600 0.123 0.000 1.030 190 S CA 1.729 59.992 58.200 0.104 0.000 1.003 190 S CB -1.345 61.902 63.200 0.079 0.000 0.813 190 S HN 0.541 nan 8.310 nan 0.000 0.477 191 S N 2.410 118.158 115.700 0.079 0.000 2.406 191 S HA -0.081 4.389 4.470 0.000 0.000 0.228 191 S C 2.003 176.646 174.600 0.072 0.000 1.020 191 S CA 0.972 59.209 58.200 0.062 0.000 0.965 191 S CB -0.973 62.249 63.200 0.038 0.000 0.798 191 S HN 0.807 nan 8.310 nan 0.000 0.488 192 S N -1.009 114.748 115.700 0.095 0.000 2.481 192 S HA 0.063 4.533 4.470 0.000 0.000 0.231 192 S C 0.053 174.758 174.600 0.175 0.000 0.996 192 S CA -0.297 57.966 58.200 0.105 0.000 0.942 192 S CB -0.563 62.692 63.200 0.091 0.000 0.768 192 S HN 0.757 nan 8.310 nan 0.000 0.520 193 W N 2.975 124.274 121.300 -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 55.167 57.345 0.004 0.000 1.225 193 W CB 1.767 31.226 29.460 -0.001 0.000 1.396 193 W HN -0.153 nan 8.180 nan 0.000 0.499 194 P HA -0.061 nan 4.420 nan 0.000 0.249 194 P C 1.204 178.343 177.300 -0.267 0.000 1.229 194 P CA 1.053 63.630 63.100 -0.872 0.000 0.788 194 P CB 0.206 31.312 31.700 -0.991 0.000 1.072 195 S N 0.251 115.867 115.700 -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 0.942 59.108 58.200 -0.057 0.000 1.033 195 S CB -0.972 62.213 63.200 -0.026 0.000 0.887 195 S HN 0.296 nan 8.310 nan 0.000 0.447 196 E N 1.436 121.666 120.200 0.050 0.000 2.134 196 E HA 0.378 4.728 4.350 0.000 0.000 0.278 196 E C -0.557 176.134 176.600 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 0.229 nan 8.360 nan 0.000 0.399 197 T N 1.839 116.472 114.554 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 61.995 62.100 0.181 0.000 1.128 197 T CB 0.329 69.271 68.868 0.123 0.000 0.984 197 T HN 0.134 nan 8.240 nan 0.000 0.549 198 V N 5.137 125.232 119.914 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 2.083 34.029 31.823 0.205 0.000 1.001 198 V HN 1.077 nan 8.190 nan 0.000 0.424 199 T N 3.519 118.247 114.554 0.289 0.000 2.893 199 T HA 0.461 4.811 4.350 0.000 0.000 0.293 199 T C -0.335 174.336 174.700 -0.049 0.000 1.027 199 T CA -0.484 61.704 62.100 0.146 0.000 0.988 199 T CB 1.548 70.456 68.868 0.067 0.000 1.043 199 T HN 0.924 nan 8.240 nan 0.000 0.461 200 C N 2.426 121.484 119.300 -0.403 0.000 2.358 200 C HA 0.823 5.283 4.460 0.000 0.000 0.342 200 C C -0.340 174.348 174.990 -0.503 0.000 1.234 200 C CA -1.077 57.353 59.018 -0.980 0.000 1.969 200 C CB -0.559 26.263 27.740 -1.530 0.000 2.346 200 C HN 0.888 nan 8.230 nan 0.000 0.525 201 N N 1.537 119.962 118.700 -0.459 0.000 2.407 201 N HA 0.584 5.324 4.740 0.000 0.000 0.277 201 N C -1.184 174.172 175.510 -0.257 0.000 0.995 201 N CA -0.493 52.397 53.050 -0.266 0.000 0.903 201 N CB 1.887 40.265 38.487 -0.181 0.000 1.218 201 N HN 0.641 nan 8.380 nan 0.000 0.487 202 V N 1.223 121.014 119.914 -0.205 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 -0.830 61.360 62.300 -0.183 0.000 0.841 202 V CB 0.975 32.686 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 0.653 4.973 4.320 0.000 0.000 0.323 203 A C -0.454 177.097 177.584 -0.055 0.000 1.195 203 A CA -0.476 51.513 52.037 -0.080 0.000 0.826 203 A CB 0.521 19.474 19.000 -0.078 0.000 1.184 203 A HN 0.969 nan 8.150 nan 0.000 0.496 204 H N 4.413 123.390 119.070 -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 -1.934 54.009 56.048 -0.175 0.000 1.339 204 H CB 1.622 31.284 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 1.419 178.527 177.300 -0.320 0.000 1.157 205 P CA 2.171 65.126 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 -0.271 122.224 122.820 -0.543 0.000 1.986 206 A HA -0.204 4.116 4.320 0.000 0.000 0.220 206 A C 2.147 179.569 177.584 -0.270 0.000 1.171 206 A CA 2.444 54.231 52.037 -0.416 0.000 0.640 206 A CB -1.436 17.289 19.000 -0.457 0.000 0.811 206 A HN 0.380 nan 8.150 nan 0.000 0.451 207 S N -2.591 112.931 115.700 -0.296 0.000 2.540 207 S HA 0.286 4.756 4.470 0.000 0.000 0.218 207 S C 0.590 175.180 174.600 -0.017 0.000 0.977 207 S CA 0.747 58.937 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 1.402 117.059 115.700 -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 59.167 58.200 -0.044 0.000 1.026 208 S CB -2.541 60.642 63.200 -0.028 0.000 0.908 208 S HN 1.157 nan 8.310 nan 0.000 0.479 209 T N -1.543 113.011 114.554 0.001 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 2.566 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 1.789 122.175 120.400 -0.024 0.000 2.619 210 K HA 0.560 4.880 4.320 0.000 0.000 0.251 210 K C -1.236 175.333 176.600 -0.051 0.000 0.987 210 K CA -0.804 55.455 56.287 -0.045 0.000 0.844 210 K CB 1.798 34.270 32.500 -0.047 0.000 1.237 210 K HN 0.793 nan 8.250 nan 0.000 0.447 211 V N -0.454 119.418 119.914 -0.070 0.000 2.960 211 V HA 0.681 4.801 4.120 0.000 0.000 0.315 211 V C -1.001 175.038 176.094 -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 0.672 nan 8.190 nan 0.000 0.437 212 D N 1.685 122.041 120.400 -0.074 0.000 2.342 212 D HA 0.641 5.281 4.640 0.000 0.000 0.243 212 D C -1.032 175.231 176.300 -0.062 0.000 1.019 212 D CA -0.408 53.543 54.000 -0.082 0.000 0.864 212 D CB 2.467 43.234 40.800 -0.055 0.000 1.315 212 D HN 0.675 nan 8.370 nan 0.000 0.468 213 K N 1.396 121.753 120.400 -0.071 0.000 2.613 213 K HA 0.187 4.507 4.320 0.000 0.000 0.248 213 K C -0.941 175.674 176.600 0.026 0.000 0.959 213 K CA -0.635 55.640 56.287 -0.020 0.000 0.855 213 K CB 1.179 33.662 32.500 -0.028 0.000 1.143 213 K HN 0.197 nan 8.250 nan 0.000 0.437 214 K N 5.136 125.576 120.400 0.067 0.000 2.350 214 K HA 0.272 4.592 4.320 0.000 0.000 0.279 214 K C -0.472 176.236 176.600 0.181 0.000 1.027 214 K CA -0.316 56.045 56.287 0.124 0.000 0.969 214 K CB 0.500 33.065 32.500 0.109 0.000 0.954 214 K HN 0.652 nan 8.250 nan 0.000 0.474 215 I N 6.336 127.066 120.570 0.267 0.000 2.307 215 I HA 0.135 4.305 4.170 0.000 0.000 0.289 215 I C -0.079 176.341 176.117 0.506 0.000 1.021 215 I CA -0.932 60.564 61.300 0.327 0.000 1.224 215 I CB 1.032 39.200 38.000 0.280 0.000 1.376 215 I HN 0.351 nan 8.210 nan 0.000 0.470 216 V N 5.106 125.259 119.914 0.398 0.000 2.815 216 V HA 0.680 4.800 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 -2.204 60.292 62.300 0.325 0.000 0.952 216 V CB 1.463 33.362 31.823 0.128 0.000 1.020 216 V HN 0.496 nan 8.190 nan 0.000 0.439 217 P HA 0.183 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 -0.172 63.010 63.100 0.137 0.000 0.772 217 P CB 0.557 32.142 31.700 -0.191 0.000 0.855 218 R N 1.523 122.105 120.500 0.136 0.000 2.734 218 R HA 0.042 4.382 4.340 0.000 0.000 0.266 218 R C 0.982 177.311 176.300 0.049 0.000 1.044 218 R CA -0.206 55.948 56.100 0.090 0.000 1.128 218 R CB -0.049 30.302 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