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 3fb8_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 3.265 123.177 119.914 -0.004 0.000 2.506 2 V HA -0.154 3.966 4.120 0.000 0.000 0.296 2 V C 1.639 177.729 176.094 -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 3.699 123.501 119.800 0.004 0.000 2.123 3 Q HA 0.020 4.360 4.340 0.000 0.000 0.199 3 Q C -0.351 175.635 176.000 -0.023 0.000 0.966 3 Q CA 0.785 56.584 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 1.249 122.463 121.223 -0.016 0.000 2.372 4 L HA 0.289 4.629 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 -0.020 54.796 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 3.626 123.405 119.800 -0.036 0.000 2.325 5 Q HA 0.570 4.910 4.340 0.000 0.000 0.262 5 Q C -0.974 175.016 176.000 -0.016 0.000 0.968 5 Q CA -0.470 55.322 55.803 -0.019 0.000 0.877 5 Q CB 2.212 30.937 28.738 -0.022 0.000 1.253 5 Q HN 0.517 nan 8.270 nan 0.000 0.448 6 Q N 2.331 122.135 119.800 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 53.653 55.803 0.027 0.000 0.820 6 Q CB 1.731 30.501 28.738 0.053 0.000 1.347 6 Q HN 0.381 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 0.643 32.349 31.700 0.010 0.000 0.901 8 G N 1.073 109.853 108.800 -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 -1.443 121.331 122.820 -0.077 0.000 2.610 9 A HA 0.715 5.035 4.320 0.000 0.000 0.291 9 A C -1.730 175.812 177.584 -0.069 0.000 1.086 9 A CA -0.633 51.354 52.037 -0.084 0.000 0.677 9 A CB 1.507 20.422 19.000 -0.141 0.000 1.278 9 A HN -0.003 nan 8.150 nan 0.000 0.414 10 E N 0.334 120.500 120.200 -0.056 0.000 2.287 10 E HA 0.399 4.749 4.350 0.000 0.000 0.274 10 E C -1.947 174.631 176.600 -0.037 0.000 0.896 10 E CA -0.507 55.867 56.400 -0.042 0.000 0.788 10 E CB 2.097 31.778 29.700 -0.031 0.000 1.244 10 E HN 0.559 nan 8.360 nan 0.000 0.408 11 L N 3.091 124.297 121.223 -0.027 0.000 2.282 11 L HA 0.498 4.838 4.340 0.000 0.000 0.288 11 L C -1.195 175.689 176.870 0.023 0.000 1.033 11 L CA -0.602 54.239 54.840 0.002 0.000 0.807 11 L CB 1.420 43.496 42.059 0.029 0.000 1.209 11 L HN 0.276 nan 8.230 nan 0.000 0.423 12 V N 4.898 124.834 119.914 0.037 0.000 2.638 12 V HA 0.450 4.570 4.120 0.000 0.000 0.306 12 V C -0.205 175.920 176.094 0.051 0.000 1.052 12 V CA -1.053 61.265 62.300 0.030 0.000 0.885 12 V CB 1.825 33.652 31.823 0.007 0.000 0.999 12 V HN 0.661 nan 8.190 nan 0.000 0.424 13 K N 5.275 125.701 120.400 0.044 0.000 2.270 13 K HA 0.323 4.643 4.320 0.000 0.000 0.276 13 K C -2.409 174.211 176.600 0.034 0.000 1.023 13 K CA -1.462 54.853 56.287 0.047 0.000 0.955 13 K CB 0.687 33.209 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 0.906 64.023 63.100 0.029 0.000 0.761 14 P CB 0.625 32.344 31.700 0.031 0.000 0.785 15 G N 1.921 110.726 108.800 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 -1.764 113.913 115.700 -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 -0.351 57.813 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 0.312 120.171 119.914 -0.091 0.000 3.087 18 V HA 0.707 4.827 4.120 0.000 0.000 0.306 18 V C -1.684 174.339 176.094 -0.118 0.000 1.187 18 V CA -0.792 61.453 62.300 -0.091 0.000 0.999 18 V CB 2.197 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 5.709 126.057 120.400 -0.087 0.000 2.425 19 K HA 0.598 4.918 4.320 0.000 0.000 0.259 19 K C -1.228 175.357 176.600 -0.024 0.000 0.978 19 K CA -0.597 55.645 56.287 -0.075 0.000 0.883 19 K CB 1.084 33.552 32.500 -0.054 0.000 1.110 19 K HN 0.718 nan 8.250 nan 0.000 0.436 20 L N 2.769 123.936 121.223 -0.093 0.000 2.375 20 L HA 0.356 4.696 4.340 0.000 0.000 0.271 20 L C 0.378 177.308 176.870 0.099 0.000 1.107 20 L CA -0.560 54.263 54.840 -0.028 0.000 0.806 20 L CB 1.506 43.494 42.059 -0.119 0.000 1.146 20 L HN 0.703 nan 8.230 nan 0.000 0.447 21 S N 0.533 116.328 115.700 0.158 0.000 2.600 21 S HA 0.607 5.077 4.470 0.000 0.000 0.300 21 S C -0.831 173.829 174.600 0.099 0.000 1.087 21 S CA -0.830 57.401 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 3.568 122.832 119.300 -0.061 0.000 2.660 22 C HA 0.570 5.030 4.460 0.000 0.000 0.336 22 C C -1.221 173.668 174.990 -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 27.491 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 0.611 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 2.157 124.921 122.820 -0.093 0.000 2.312 24 A HA 0.633 4.953 4.320 0.000 0.000 0.328 24 A C 0.090 177.630 177.584 -0.073 0.000 1.158 24 A CA -0.448 51.541 52.037 -0.079 0.000 0.821 24 A CB 0.719 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 0.421 116.080 115.700 -0.069 0.000 2.806 25 S HA 0.950 5.420 4.470 0.000 0.000 0.306 25 S C 0.316 174.859 174.600 -0.095 0.000 1.167 25 S CA -0.016 58.136 58.200 -0.081 0.000 0.847 25 S CB 0.862 64.020 63.200 -0.071 0.000 1.216 25 S HN 2.746 nan 8.310 nan 0.000 0.532 26 G N -0.315 108.401 108.800 -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 -0.888 173.867 174.900 -0.241 0.000 1.357 26 G CA -0.497 44.489 45.100 -0.190 0.000 0.866 26 G HN 0.992 nan 8.290 nan 0.000 0.548 27 Y N 1.173 121.376 120.300 -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 -0.367 0.000 1.463 27 Y CB 0.858 39.090 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 -0.518 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 -0.442 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 0.500 120.478 119.950 0.046 0.000 2.579 29 F HA 0.598 5.125 4.527 0.000 0.000 0.324 29 F C 1.859 177.662 175.800 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 0.644 nan 8.300 nan 0.000 0.477 30 T N -0.759 113.920 114.554 0.209 0.000 2.977 30 T HA -0.111 4.239 4.350 0.000 0.000 0.271 30 T C 1.499 176.237 174.700 0.063 0.000 1.105 30 T CA 1.829 63.985 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 0.084 115.863 115.700 0.133 0.000 2.605 31 S HA 0.175 4.645 4.470 0.000 0.000 0.217 31 S C 0.056 174.776 174.600 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 63.277 63.200 0.129 0.000 0.780 31 S HN 0.377 nan 8.310 nan 0.000 0.507 32 D N 1.626 122.106 120.400 0.134 0.000 2.345 32 D HA 0.282 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 0.190 54.279 54.000 0.150 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 1.452 122.788 121.300 0.060 0.000 2.702 33 W HA 0.399 5.059 4.660 0.000 0.000 0.331 33 W C -0.373 176.166 176.519 0.035 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 4.203 124.846 120.570 0.123 0.000 2.339 34 I HA 0.229 4.399 4.170 0.000 0.000 0.290 34 I C 0.235 176.322 176.117 -0.050 0.000 0.994 34 I CA -0.939 60.373 61.300 0.020 0.000 1.191 34 I CB 0.443 38.413 38.000 -0.051 0.000 1.343 34 I HN 0.440 nan 8.210 nan 0.000 0.458 35 H N 4.442 123.455 119.070 -0.095 0.000 2.567 35 H HA 0.370 4.926 4.556 0.000 0.000 0.345 35 H C -1.311 173.740 175.328 -0.461 0.000 1.169 35 H CA -0.364 55.643 56.048 -0.068 0.000 1.227 35 H CB 2.040 31.842 29.762 0.067 0.000 1.607 35 H HN 0.471 nan 8.280 nan 0.000 0.534 36 W N 0.942 122.197 121.300 -0.074 0.000 2.739 36 W HA 0.461 5.121 4.660 0.000 0.000 0.331 36 W C -0.976 175.499 176.519 -0.072 0.000 1.049 36 W CA -0.484 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 0.140 nan 8.180 nan 0.000 0.477 37 V N 3.188 123.262 119.914 0.267 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 -1.524 60.947 62.300 0.285 0.000 0.893 37 V CB 1.812 33.842 31.823 0.345 0.000 0.999 37 V HN 0.431 nan 8.190 nan 0.000 0.426 38 K N 3.726 124.240 120.400 0.191 0.000 2.182 38 K HA 0.662 4.982 4.320 0.000 0.000 0.262 38 K C -0.840 175.758 176.600 -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 4.451 124.189 119.800 -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 -0.076 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 3.346 123.823 120.500 -0.038 0.000 2.582 40 R HA 0.350 4.690 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 -0.105 0.000 1.127 40 R CB 0.351 30.586 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 0.833 63.854 63.100 -0.132 0.000 0.761 41 P CB 0.537 32.177 31.700 -0.100 0.000 0.795 42 G N 1.688 110.462 108.800 -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 0.235 0.000 0.975 42 G CA 0.332 45.463 45.100 0.051 0.000 0.644 42 G HN 0.773 nan 8.290 nan 0.000 0.537 43 H N -0.547 118.536 119.070 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 1.234 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 -0.036 108.862 108.800 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 -0.601 174.373 174.900 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 0.051 121.347 121.223 0.122 0.000 2.292 45 L HA 0.425 4.766 4.340 0.000 0.000 0.284 45 L C 0.175 177.168 176.870 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 43.624 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 6.451 127.857 121.300 0.177 0.000 2.303 47 W HA 0.223 4.883 4.660 0.000 0.000 0.318 47 W C -0.093 176.552 176.519 0.211 0.000 1.362 47 W CA -0.065 57.398 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 4.315 124.644 120.570 -0.400 0.000 2.685 48 I HA 0.384 4.554 4.170 0.000 0.000 0.251 48 I C 1.408 177.050 176.117 -0.792 0.000 1.102 48 I CA 0.760 61.857 61.300 -0.338 0.000 1.442 48 I CB -0.366 37.603 38.000 -0.051 0.000 1.194 48 I HN 0.540 nan 8.210 nan 0.000 0.448 49 G N 0.624 108.658 108.800 -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 -1.916 172.647 174.900 -0.562 0.000 1.313 49 G CA -0.517 43.868 45.100 -1.191 0.000 0.830 49 G HN 0.204 nan 8.290 nan 0.000 0.506 50 E N -1.316 118.763 120.200 -0.202 0.000 2.433 50 E HA 0.751 5.101 4.350 0.000 0.000 0.278 50 E C -1.673 174.978 176.600 0.084 0.000 0.976 50 E CA -1.018 55.383 56.400 0.001 0.000 0.793 50 E CB 2.910 32.644 29.700 0.056 0.000 1.311 50 E HN 0.759 nan 8.360 nan 0.000 0.460 51 I N 1.860 122.513 120.570 0.139 0.000 2.752 51 I HA 0.444 4.614 4.170 0.000 0.000 0.295 51 I C -1.696 174.305 176.117 -0.193 0.000 1.219 51 I CA -1.072 60.248 61.300 0.034 0.000 1.030 51 I CB 2.065 40.083 38.000 0.030 0.000 1.259 51 I HN 0.870 nan 8.210 nan 0.000 0.423 52 I N 9.049 129.278 120.570 -0.570 0.000 2.330 52 I HA 0.386 4.556 4.170 0.000 0.000 0.286 52 I C -1.888 173.998 176.117 -0.385 0.000 1.025 52 I CA -2.183 58.566 61.300 -0.918 0.000 1.197 52 I CB 1.708 38.699 38.000 -1.683 0.000 1.358 52 I HN 0.378 nan 8.210 nan 0.000 0.467 53 P HA -0.206 nan 4.420 nan 0.000 0.216 53 P C 1.647 178.891 177.300 -0.094 0.000 1.153 53 P CA 1.677 64.706 63.100 -0.118 0.000 0.858 53 P CB 0.141 31.791 31.700 -0.084 0.000 0.789 54 S N -2.770 112.868 115.700 -0.105 0.000 2.440 54 S HA -0.208 4.262 4.470 0.000 0.000 0.238 54 S C 1.864 176.474 174.600 0.017 0.000 1.010 54 S CA 1.100 59.277 58.200 -0.038 0.000 0.972 54 S CB -1.188 61.999 63.200 -0.021 0.000 0.774 54 S HN 0.183 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 1.704 177.551 175.900 -0.089 0.000 1.092 55 Y CA 0.318 58.353 58.100 -0.108 0.000 1.277 55 Y CB 0.675 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 1.381 110.168 108.800 -0.021 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 0.600 121.171 120.500 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 0.666 31.114 30.300 0.248 0.000 1.016 57 R HN 0.724 nan 8.270 nan 0.000 0.477 58 A N 3.949 126.836 122.820 0.113 0.000 2.386 58 A HA 0.523 4.843 4.320 0.000 0.000 0.311 58 A C -1.368 176.202 177.584 -0.023 0.000 1.068 58 A CA -0.993 51.048 52.037 0.008 0.000 0.743 58 A CB 1.479 20.428 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 0.662 5.402 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 -0.035 53.000 53.050 -0.025 0.000 0.788 59 N CB 1.625 40.239 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 2.034 120.894 118.700 0.266 0.000 2.440 61 N HA -0.038 4.702 4.740 0.000 0.000 0.265 61 N C 0.386 176.061 175.510 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 2.555 122.905 120.200 0.251 0.000 2.285 62 E HA -0.140 4.210 4.350 0.000 0.000 0.194 62 E C 0.890 177.570 176.600 0.133 0.000 0.997 62 E CA 0.569 57.070 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 1.258 121.746 120.400 0.148 0.000 2.439 63 K HA -0.034 4.286 4.320 0.000 0.000 0.197 63 K C 0.391 177.055 176.600 0.106 0.000 1.041 63 K CA 0.379 56.737 56.287 0.118 0.000 0.970 63 K CB -0.039 32.536 32.500 0.125 0.000 0.773 63 K HN 0.152 nan 8.250 nan 0.000 0.479 64 I N -2.072 118.567 120.570 0.114 0.000 2.785 64 I HA 0.397 4.567 4.170 0.000 0.000 0.302 64 I C -1.166 174.993 176.117 0.071 0.000 1.069 64 I CA -1.270 60.086 61.300 0.094 0.000 1.045 64 I CB 1.781 39.847 38.000 0.110 0.000 1.236 64 I HN -0.259 nan 8.210 nan 0.000 0.429 65 Q N 2.950 122.783 119.800 0.054 0.000 2.263 65 Q HA 0.115 4.455 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 0.517 56.338 55.803 0.029 0.000 0.927 65 Q CB 0.260 29.013 28.738 0.026 0.000 1.154 65 Q HN 0.542 nan 8.270 nan 0.000 0.378 66 K N 3.031 123.419 120.400 -0.021 0.000 2.336 66 K HA -0.007 4.313 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 -0.018 56.226 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 1.796 122.161 120.400 -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 33.532 32.500 -0.025 0.000 0.894 67 K HN 0.589 nan 8.250 nan 0.000 0.540 68 A N 0.866 123.625 122.820 -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 -0.235 51.738 52.037 -0.107 0.000 0.820 68 A CB 1.054 20.003 19.000 -0.084 0.000 1.218 68 A HN 0.010 nan 8.150 nan 0.000 0.482 69 T N 2.092 116.614 114.554 -0.053 0.000 2.949 69 T HA 0.493 4.843 4.350 0.000 0.000 0.300 69 T C -0.719 174.001 174.700 0.033 0.000 0.988 69 T CA -0.160 61.955 62.100 0.024 0.000 0.993 69 T CB 0.464 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 3.757 125.067 121.223 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 -0.748 54.108 54.840 0.026 0.000 0.806 70 L CB 1.512 43.557 42.059 -0.023 0.000 1.220 70 L HN 0.743 nan 8.230 nan 0.000 0.429 71 T N -0.442 114.176 114.554 0.106 0.000 2.838 71 T HA 0.905 5.255 4.350 0.000 0.000 0.292 71 T C -0.870 173.966 174.700 0.227 0.000 1.113 71 T CA -0.862 61.316 62.100 0.130 0.000 1.008 71 T CB 2.368 71.286 68.868 0.084 0.000 1.259 71 T HN 0.774 nan 8.240 nan 0.000 0.520 72 A N 0.687 123.624 122.820 0.195 0.000 2.517 72 A HA 0.659 4.979 4.320 0.000 0.000 0.297 72 A C -1.635 176.056 177.584 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 1.960 122.496 120.400 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 -0.370 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 1.330 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 -0.163 115.554 115.700 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 0.140 58.355 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 -2.068 61.100 63.200 -0.053 0.000 0.910 77 S HN 0.797 nan 8.310 nan 0.000 0.471 78 T N 1.360 115.863 114.554 -0.086 0.000 2.841 78 T HA 0.723 5.073 4.350 0.000 0.000 0.283 78 T C 0.010 174.497 174.700 -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 70.558 68.868 -0.372 0.000 0.979 78 T HN 0.508 nan 8.240 nan 0.000 0.446 79 A N 2.733 125.327 122.820 -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 51.350 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 0.396 120.446 119.950 0.165 0.000 2.563 80 F HA 0.671 5.199 4.527 0.000 0.000 0.316 80 F C 0.033 175.674 175.800 -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 -1.385 174.673 176.300 -0.403 0.000 0.921 81 M CA -0.767 54.115 55.300 -0.697 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 4.721 124.369 119.800 -0.252 0.000 2.314 82 Q HA 0.495 4.835 4.340 0.000 0.000 0.257 82 Q C -1.892 173.982 176.000 -0.209 0.000 0.975 82 Q CA 0.098 55.786 55.803 -0.192 0.000 0.933 82 Q CB 0.740 29.398 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 -0.226 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 54.051 54.840 -0.210 0.000 0.807 83 L CB 1.483 43.366 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 -0.738 57.415 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 0.706 116.381 115.700 -0.042 0.000 3.572 85 S HA -0.118 4.352 4.470 0.000 0.000 0.394 85 S C 0.062 174.653 174.600 -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 0.661 nan 8.310 nan 0.000 0.545 86 L N 1.226 122.442 121.223 -0.012 0.000 2.418 86 L HA 0.626 4.966 4.340 0.000 0.000 0.265 86 L C 1.131 178.014 176.870 0.021 0.000 1.143 86 L CA -0.279 54.564 54.840 0.005 0.000 0.809 86 L CB 0.947 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 -3.563 111.012 114.554 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 62.033 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 -0.110 115.624 115.700 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 0.895 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 1.612 121.850 120.200 0.063 0.000 2.268 89 E HA -0.066 4.284 4.350 0.000 0.000 0.195 89 E C 0.914 177.563 176.600 0.083 0.000 0.995 89 E CA 0.804 57.244 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 0.483 120.942 120.400 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 0.159 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 0.719 116.490 115.700 0.118 0.000 2.516 91 S HA 0.470 4.940 4.470 0.000 0.000 0.282 91 S C 0.322 174.940 174.600 0.030 0.000 1.286 91 S CA -0.269 57.989 58.200 0.098 0.000 1.066 91 S CB 1.174 64.415 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 0.762 120.482 119.914 -0.323 0.000 2.465 93 V HA 0.475 4.595 4.120 0.000 0.000 0.279 93 V C -1.168 174.625 176.094 -0.503 0.000 1.045 93 V CA 0.079 62.173 62.300 -0.343 0.000 0.938 93 V CB 0.679 32.261 31.823 -0.402 0.000 0.986 93 V HN 0.639 nan 8.190 nan 0.000 0.467 94 Y N 4.348 124.536 120.300 -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 57.537 58.100 -0.003 0.000 1.167 94 Y CB 1.110 39.641 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 -1.269 56.937 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 -0.247 174.425 174.990 -0.531 0.000 1.194 96 C CA -0.862 57.645 59.018 -0.853 0.000 1.779 96 C CB 0.448 27.426 27.740 -1.270 0.000 2.322 96 C HN 1.037 nan 8.230 nan 0.000 0.500 97 A N 2.357 124.793 122.820 -0.639 0.000 2.572 97 A HA 0.876 5.196 4.320 0.000 0.000 0.295 97 A C -0.921 176.484 177.584 -0.298 0.000 1.072 97 A CA -0.642 51.009 52.037 -0.645 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 1.389 121.798 120.500 -0.151 0.000 2.445 98 R HA 0.539 4.879 4.340 0.000 0.000 0.308 98 R C -1.048 175.321 176.300 0.116 0.000 0.961 98 R CA -0.216 55.902 56.100 0.030 0.000 0.862 98 R CB 1.264 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 4.068 124.392 120.200 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 30.881 29.700 0.098 0.000 1.148 99 E HN 0.543 nan 8.360 nan 0.000 0.412 100 R N 2.358 122.822 120.500 -0.061 0.000 2.541 100 R HA 0.123 4.463 4.340 0.000 0.000 0.245 100 R C 0.906 177.220 176.300 0.023 0.000 1.154 100 R CA 0.603 56.722 56.100 0.032 0.000 1.179 100 R CB -0.467 29.828 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 0.047 174.872 174.900 -0.126 0.000 0.983 101 G CA 0.660 45.784 45.100 0.039 0.000 0.676 101 G HN 0.518 nan 8.290 nan 0.000 0.528 102 D N -1.412 118.844 120.400 -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 0.310 54.161 54.000 -0.247 0.000 0.828 102 D CB -0.257 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 -0.478 0.000 0.998 103 G CA 0.361 45.236 45.100 -0.375 0.000 0.621 103 G HN 0.568 nan 8.290 nan 0.000 0.519 104 Y N -1.008 119.050 120.300 -0.404 0.000 2.524 104 Y HA 0.776 5.326 4.550 0.000 0.000 0.344 104 Y C -0.164 175.466 175.900 -0.449 0.000 1.012 104 Y CA -3.172 54.642 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 -0.000 nan 8.280 nan 0.000 0.468 105 F N 2.040 122.025 119.950 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 -0.290 57.650 58.000 -0.101 0.000 1.173 105 F CB 0.817 39.589 39.000 -0.380 0.000 1.402 105 F HN 0.914 nan 8.300 nan 0.000 0.595 106 A N 2.594 125.586 122.820 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 -2.667 117.362 119.914 0.191 0.000 3.087 107 V HA 0.596 4.716 4.120 0.000 0.000 0.306 107 V C -2.188 173.959 176.094 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 2.663 123.953 121.300 -0.016 0.000 2.781 108 W HA 0.807 5.467 4.660 0.000 0.000 0.345 108 W C 0.589 177.088 176.519 -0.034 0.000 1.085 108 W CA -0.205 57.098 57.345 -0.071 0.000 1.198 108 W CB 1.723 31.085 29.460 -0.164 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 -1.102 121.833 122.820 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 0.226 0.000 1.152 110 A CA 1.469 53.624 52.037 0.197 0.000 0.708 110 A CB -0.883 18.172 19.000 0.091 0.000 0.805 110 A HN 2.565 nan 8.150 nan 0.000 0.460 111 G N -2.141 106.754 108.800 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 -0.456 174.390 174.900 -0.091 0.000 1.201 111 G CA -0.348 44.667 45.100 -0.142 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 -0.057 0.000 2.770 112 T HA 0.608 4.958 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 1.361 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 3.674 118.207 114.554 -0.036 0.000 2.737 113 T HA 0.349 4.699 4.350 0.000 0.000 0.296 113 T C 0.216 174.920 174.700 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 4.632 124.598 119.914 0.087 0.000 2.398 114 V HA 0.434 4.554 4.120 0.000 0.000 0.286 114 V C 0.400 176.532 176.094 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 33.688 31.823 0.183 0.000 0.982 114 V HN 0.894 nan 8.190 nan 0.000 0.443 115 T N 4.363 118.927 114.554 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 1.536 70.361 68.868 -0.072 0.000 0.934 115 T HN 0.320 nan 8.240 nan 0.000 0.440 116 V N 3.506 123.473 119.914 0.089 0.000 2.318 116 V HA 0.705 4.825 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 -0.266 62.089 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 0.429 4.899 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 0.191 0.000 0.835 117 S CB 2.353 65.783 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 58.620 58.200 0.051 0.000 0.919 118 S CB -0.245 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 0.666 178.276 177.584 0.043 0.000 1.078 119 A CA -0.080 51.873 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 0.831 121.239 120.400 0.014 0.000 2.095 120 K HA 0.438 4.758 4.320 0.000 0.000 0.252 120 K C -0.479 176.286 176.600 0.274 0.000 0.977 120 K CA -0.329 56.035 56.287 0.128 0.000 0.900 120 K CB 0.040 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 1.550 116.265 114.554 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 5.079 119.836 114.554 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 1.929 70.910 68.868 0.189 0.000 1.058 122 T HN 0.353 nan 8.240 nan 0.000 0.453 123 P HA 0.268 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 -1.373 61.745 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 -0.216 62.861 63.100 -0.039 0.000 0.798 124 P CB 0.705 32.342 31.700 -0.104 0.000 0.979 125 S N 0.682 116.307 115.700 -0.124 0.000 2.429 125 S HA 0.327 4.797 4.470 0.000 0.000 0.302 125 S C -0.033 174.247 174.600 -0.533 0.000 1.115 125 S CA -0.596 57.404 58.200 -0.334 0.000 1.095 125 S CB 0.627 63.620 63.200 -0.346 0.000 0.987 125 S HN 0.194 nan 8.310 nan 0.000 0.474 126 V N 5.163 124.771 119.914 -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 -0.080 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 5.371 125.696 120.300 0.041 0.000 2.446 127 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 127 Y C -2.324 173.617 175.900 0.067 0.000 1.055 127 Y CA -3.255 54.875 58.100 0.050 0.000 1.101 127 Y CB 1.500 39.990 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 -0.985 176.419 177.300 0.173 0.000 1.231 128 P CA -0.287 62.928 63.100 0.190 0.000 0.790 128 P CB 0.795 32.601 31.700 0.176 0.000 0.951 129 L N 1.437 122.753 121.223 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 -0.574 54.331 54.840 0.108 0.000 0.901 129 L CB 1.144 43.270 42.059 0.112 0.000 1.210 129 L HN 0.356 nan 8.230 nan 0.000 0.457 130 A N 3.467 126.335 122.820 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 0.801 19.939 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 0.592 177.948 177.300 0.094 0.000 1.208 131 P CA 0.306 63.451 63.100 0.074 0.000 0.777 131 P CB 0.552 32.303 31.700 0.086 0.000 0.875 132 G N 0.206 109.044 108.800 0.063 0.000 2.606 132 G HA2 0.106 4.066 3.960 0.000 0.000 0.252 132 G HA3 0.106 4.066 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 -0.206 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 -0.234 115.496 115.700 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 1.515 59.742 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 0.063 122.902 122.820 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 0.305 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 1.020 123.861 122.820 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 -0.446 51.613 52.037 0.036 0.000 0.778 135 A CB -0.055 18.969 19.000 0.041 0.000 1.031 135 A HN 0.552 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 -0.219 55.603 55.803 0.031 0.000 0.933 136 Q CB 0.868 29.619 28.738 0.022 0.000 1.189 136 Q HN 0.482 nan 8.270 nan 0.000 0.417 137 T N 2.590 117.170 114.554 0.043 0.000 2.909 137 T HA 0.366 4.716 4.350 0.000 0.000 0.286 137 T C -0.072 174.648 174.700 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 1.209 119.924 118.700 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 -0.742 114.966 115.700 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 0.495 58.703 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 1.158 120.761 119.600 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 34.505 32.600 -0.029 0.000 1.741 140 M HN 0.008 nan 8.290 nan 0.000 0.462 141 V N 1.049 120.936 119.914 -0.044 0.000 2.789 141 V HA 0.723 4.843 4.120 0.000 0.000 0.311 141 V C -0.970 175.019 176.094 -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 7.938 122.386 114.554 -0.176 0.000 2.779 142 T HA 0.683 5.033 4.350 0.000 0.000 0.280 142 T C -0.413 174.121 174.700 -0.277 0.000 0.987 142 T CA -0.157 61.816 62.100 -0.211 0.000 0.966 142 T CB 0.902 69.705 68.868 -0.109 0.000 0.933 142 T HN 0.556 nan 8.240 nan 0.000 0.442 143 L N 1.623 122.622 121.223 -0.373 0.000 2.235 143 L HA 1.001 5.341 4.340 0.000 0.000 0.260 143 L C 0.619 177.350 176.870 -0.232 0.000 1.025 143 L CA -1.037 53.586 54.840 -0.362 0.000 0.836 143 L CB 2.139 43.855 42.059 -0.571 0.000 1.395 143 L HN 0.827 nan 8.230 nan 0.000 0.443 144 G N -0.907 107.884 108.800 -0.015 0.000 2.488 144 G HA2 0.526 4.486 3.960 0.000 0.000 0.301 144 G HA3 0.526 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 -0.231 45.011 45.100 0.237 0.000 0.803 144 G HN 0.924 nan 8.290 nan 0.000 0.482 145 C N -1.111 118.431 119.300 0.402 0.000 2.782 145 C HA 0.817 5.277 4.460 0.000 0.000 0.328 145 C C -0.842 174.268 174.990 0.201 0.000 1.145 145 C CA -1.101 58.064 59.018 0.244 0.000 1.358 145 C CB 0.563 28.365 27.740 0.103 0.000 1.841 145 C HN 1.033 nan 8.230 nan 0.000 0.477 146 L N 3.716 125.048 121.223 0.183 0.000 2.275 146 L HA 0.769 5.109 4.340 0.000 0.000 0.288 146 L C -0.453 176.494 176.870 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 43.645 42.059 0.247 0.000 1.193 146 L HN 0.731 nan 8.230 nan 0.000 0.426 147 V N 6.251 126.246 119.914 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 -0.654 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 2.081 122.572 120.400 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 0.793 109.608 108.800 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 -0.630 174.313 174.900 0.070 0.000 1.042 149 G CA 0.928 46.042 45.100 0.024 0.000 0.791 149 G HN 0.760 nan 8.290 nan 0.000 0.502 150 Y N -1.890 118.447 120.300 0.062 0.000 2.528 150 Y HA 0.885 5.435 4.550 0.000 0.000 0.335 150 Y C -0.530 175.539 175.900 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 0.524 nan 8.280 nan 0.000 0.478 151 F N 3.538 123.703 119.950 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 -1.819 56.435 58.000 0.424 0.000 1.028 151 F CB 2.135 41.274 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 -0.109 0.000 1.309 152 P CA -0.249 62.342 63.100 -0.848 0.000 0.769 152 P CB 1.264 32.374 31.700 -0.983 0.000 1.327 153 E N 0.235 120.253 120.200 -0.305 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 -0.859 55.413 56.400 -0.213 0.000 0.942 153 E CB -0.103 29.352 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 -1.076 176.146 177.300 -0.130 0.000 1.292 154 P CA -0.579 62.456 63.100 -0.109 0.000 0.861 154 P CB 1.500 33.138 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 0.743 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 3.152 117.629 114.554 -0.129 0.000 2.792 156 T HA 0.674 5.024 4.350 0.000 0.000 0.280 156 T C -0.476 174.153 174.700 -0.117 0.000 0.990 156 T CA -0.362 61.680 62.100 -0.096 0.000 0.960 156 T CB 1.431 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 4.405 124.256 119.914 -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 1.524 33.268 31.823 -0.131 0.000 0.985 157 V HN 1.096 nan 8.190 nan 0.000 0.436 158 T N 0.339 114.735 114.554 -0.263 0.000 2.916 158 T HA 0.726 5.076 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 0.830 122.113 121.300 -0.028 0.000 2.587 159 W HA 0.557 5.217 4.660 0.000 0.000 0.324 159 W C -0.029 176.481 176.519 -0.015 0.000 1.040 159 W CA -0.399 56.931 57.345 -0.024 0.000 1.222 159 W CB 0.825 30.263 29.460 -0.038 0.000 1.381 159 W HN 0.784 nan 8.180 nan 0.000 0.483 160 N N 2.091 120.891 118.700 0.166 0.000 2.714 160 N HA -0.238 4.502 4.740 0.000 0.000 0.253 160 N C 0.260 175.803 175.510 0.055 0.000 1.024 160 N CA 1.567 54.682 53.050 0.108 0.000 0.726 160 N CB -1.585 36.982 38.487 0.132 0.000 0.908 160 N HN 0.566 nan 8.380 nan 0.000 0.542 161 S N -2.760 112.946 115.700 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 1.989 60.185 58.200 -0.007 0.000 0.934 161 S CB -1.444 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 -0.438 108.378 108.800 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 1.591 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 59.544 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 1.125 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 1.652 117.366 115.700 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 0.402 58.607 58.200 0.009 0.000 0.887 165 S CB 0.135 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 0.464 116.126 115.700 -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 0.865 59.009 58.200 -0.093 0.000 1.052 166 S CB 0.192 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 2.370 111.042 108.800 -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 1.927 121.575 119.914 -0.444 0.000 2.417 168 V HA 0.651 4.771 4.120 0.000 0.000 0.291 168 V C -0.288 175.564 176.094 -0.405 0.000 1.024 168 V CA -1.033 61.023 62.300 -0.406 0.000 0.861 168 V CB 1.734 33.465 31.823 -0.153 0.000 0.985 168 V HN 0.365 nan 8.190 nan 0.000 0.436 169 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 -0.575 174.547 175.328 -0.343 0.000 1.009 169 H CA -0.530 55.333 56.048 -0.308 0.000 1.231 169 H CB 2.162 31.626 29.762 -0.497 0.000 1.508 169 H HN 0.522 nan 8.280 nan 0.000 0.517 170 T N 4.707 119.160 114.554 -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 0.131 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 3.558 123.576 119.950 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 55.760 58.000 0.083 0.000 1.232 171 F CB -0.110 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 0.138 nan 4.420 nan 0.000 0.266 172 P C -0.867 176.550 177.300 0.196 0.000 1.195 172 P CA -0.153 63.048 63.100 0.169 0.000 0.768 172 P CB 0.515 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 0.062 177.787 177.584 0.234 0.000 1.082 173 A CA -0.241 51.933 52.037 0.229 0.000 0.789 173 A CB 0.001 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 0.523 120.555 119.914 0.196 0.000 2.555 174 V HA 0.706 4.826 4.120 0.000 0.000 0.302 174 V C -0.501 175.617 176.094 0.040 0.000 1.038 174 V CA -0.961 61.410 62.300 0.119 0.000 0.887 174 V CB 1.186 33.041 31.823 0.054 0.000 0.991 174 V HN 0.868 nan 8.190 nan 0.000 0.434 175 L N 4.129 125.318 121.223 -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 0.366 55.011 54.840 -0.326 0.000 0.807 175 L CB 1.067 42.889 42.059 -0.396 0.000 1.192 175 L HN 1.046 nan 8.230 nan 0.000 0.425 176 Q N 3.424 123.085 119.800 -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 -0.315 55.397 55.803 -0.152 0.000 0.813 176 Q CB 1.462 30.140 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 -0.478 174.004 174.600 -0.195 0.000 0.999 177 S CA 1.136 59.252 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 -1.302 118.942 120.400 -0.261 0.000 3.012 178 D HA -0.195 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 39.365 40.800 -0.416 0.000 1.107 178 D HN 0.696 nan 8.370 nan 0.000 0.421 179 L N -0.563 120.480 121.223 -0.300 0.000 2.445 179 L HA 0.479 4.819 4.340 0.000 0.000 0.262 179 L C -0.338 176.327 176.870 -0.341 0.000 0.974 179 L CA -1.083 53.639 54.840 -0.198 0.000 0.822 179 L CB 1.618 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 0.133 120.233 120.300 -0.333 0.000 2.453 180 Y HA 0.662 5.212 4.550 0.000 0.000 0.326 180 Y C 0.298 175.846 175.900 -0.588 0.000 1.186 180 Y CA -0.360 57.416 58.100 -0.540 0.000 1.200 180 Y CB 2.242 40.172 38.460 -0.882 0.000 1.247 180 Y HN 0.379 nan 8.280 nan 0.000 0.482 181 T N 3.587 118.081 114.554 -0.100 0.000 2.993 181 T HA 0.642 4.992 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 1.241 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 -0.428 120.935 121.223 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 -0.154 115.722 115.700 0.293 0.000 2.599 183 S HA 0.851 5.321 4.470 0.000 0.000 0.294 183 S C -1.065 173.803 174.600 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 1.470 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 2.719 118.565 115.700 0.243 0.000 2.501 185 S HA 0.811 5.281 4.470 0.000 0.000 0.301 185 S C -1.200 173.193 174.600 -0.344 0.000 1.096 185 S CA -0.528 57.698 58.200 0.043 0.000 1.063 185 S CB 1.370 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 4.008 123.563 119.914 -0.599 0.000 2.808 186 V HA 0.732 4.852 4.120 0.000 0.000 0.308 186 V C -1.108 174.656 176.094 -0.549 0.000 1.099 186 V CA -0.163 61.636 62.300 -0.835 0.000 0.920 186 V CB 2.350 33.182 31.823 -1.653 0.000 1.014 186 V HN 0.992 nan 8.190 nan 0.000 0.425 187 T N 5.996 120.298 114.554 -0.421 0.000 2.841 187 T HA 0.702 5.052 4.350 0.000 0.000 0.285 187 T C -0.610 173.950 174.700 -0.234 0.000 0.991 187 T CA -0.338 61.590 62.100 -0.286 0.000 0.966 187 T CB 1.384 70.133 68.868 -0.199 0.000 0.962 187 T HN 1.104 nan 8.240 nan 0.000 0.438 188 V N 1.303 121.101 119.914 -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 -3.504 58.728 62.300 -0.113 0.000 1.022 188 V CB 1.660 33.428 31.823 -0.091 0.000 1.056 188 V HN 0.462 nan 8.190 nan 0.000 0.436 189 P HA 0.141 nan 4.420 nan 0.000 0.264 189 P C 1.055 178.385 177.300 0.051 0.000 1.193 189 P CA 0.651 63.758 63.100 0.012 0.000 0.763 189 P CB 0.840 32.550 31.700 0.016 0.000 0.810 190 S N 1.720 117.453 115.700 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 0.105 0.000 1.003 190 S CB -1.346 61.901 63.200 0.079 0.000 0.813 190 S HN 0.541 nan 8.310 nan 0.000 0.477 191 S N 2.412 118.159 115.700 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 0.973 59.210 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 -1.011 114.746 115.700 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 -0.299 57.964 58.200 0.105 0.000 0.942 192 S CB -0.562 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 2.971 124.270 121.300 -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 -2.179 55.169 57.345 0.004 0.000 1.225 193 W CB 1.767 31.227 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 1.204 178.344 177.300 -0.267 0.000 1.229 194 P CA 1.054 63.632 63.100 -0.872 0.000 0.788 194 P CB 0.207 31.312 31.700 -0.990 0.000 1.072 195 S N 0.253 115.869 115.700 -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 -0.973 62.211 63.200 -0.026 0.000 0.887 195 S HN 0.296 nan 8.310 nan 0.000 0.447 196 E N 1.438 121.668 120.200 0.050 0.000 2.134 196 E HA 0.377 4.727 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 -0.349 56.103 56.400 0.087 0.000 0.783 196 E CB 1.483 31.238 29.700 0.092 0.000 1.095 196 E HN 0.230 nan 8.360 nan 0.000 0.399 197 T N 1.841 116.474 114.554 0.132 0.000 2.932 197 T HA 0.136 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 -0.213 61.995 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 3.521 118.248 114.554 0.289 0.000 2.893 199 T HA 0.461 4.811 4.350 0.000 0.000 0.293 199 T C -0.336 174.335 174.700 -0.049 0.000 1.027 199 T CA -0.484 61.704 62.100 0.146 0.000 0.988 199 T CB 1.547 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 2.426 121.484 119.300 -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 57.352 59.018 -0.981 0.000 1.969 200 C CB -0.557 26.265 27.740 -1.530 0.000 2.346 200 C HN 0.888 nan 8.230 nan 0.000 0.525 201 N N 1.536 119.961 118.700 -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 -0.267 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 1.224 121.014 119.914 -0.206 0.000 2.357 202 V HA 0.754 4.874 4.120 0.000 0.000 0.284 202 V C -0.151 175.862 176.094 -0.134 0.000 1.018 202 V CA -0.831 61.359 62.300 -0.183 0.000 0.841 202 V CB 0.975 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 0.652 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 51.514 52.037 -0.080 0.000 0.826 203 A CB 0.520 19.473 19.000 -0.078 0.000 1.184 203 A HN 0.969 nan 8.150 nan 0.000 0.496 204 H N 4.414 123.391 119.070 -0.155 0.000 2.786 204 H HA 0.276 4.832 4.556 0.000 0.000 0.284 204 H C -2.282 172.979 175.328 -0.111 0.000 1.104 204 H CA -1.934 54.009 56.048 -0.175 0.000 1.339 204 H CB 1.623 31.285 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 2.169 65.124 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 -0.270 122.225 122.820 -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 2.443 54.230 52.037 -0.416 0.000 0.640 206 A CB -1.436 17.290 19.000 -0.457 0.000 0.811 206 A HN 0.380 nan 8.150 nan 0.000 0.451 207 S N -2.589 112.933 115.700 -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 -0.182 63.150 63.200 0.220 0.000 0.806 207 S HN 0.789 nan 8.310 nan 0.000 0.496 208 S N 1.401 117.058 115.700 -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 0.993 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 -1.545 113.009 114.554 0.000 0.000 2.908 209 T HA 0.756 5.106 4.350 0.000 0.000 0.290 209 T C -0.874 173.822 174.700 -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 1.791 122.177 120.400 -0.024 0.000 2.619 210 K HA 0.560 4.880 4.320 0.000 0.000 0.251 210 K C -1.235 175.334 176.600 -0.051 0.000 0.987 210 K CA -0.804 55.456 56.287 -0.045 0.000 0.844 210 K CB 1.798 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 1.685 122.040 120.400 -0.074 0.000 2.342 212 D HA 0.641 5.281 4.640 0.000 0.000 0.243 212 D C -1.031 175.231 176.300 -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 0.674 nan 8.370 nan 0.000 0.468 213 K N 1.397 121.755 120.400 -0.071 0.000 2.613 213 K HA 0.187 4.507 4.320 0.000 0.000 0.248 213 K C -0.940 175.675 176.600 0.025 0.000 0.959 213 K CA -0.635 55.641 56.287 -0.020 0.000 0.855 213 K CB 1.178 33.661 32.500 -0.028 0.000 1.143 213 K HN 0.197 nan 8.250 nan 0.000 0.437 214 K N 5.090 125.531 120.400 0.067 0.000 2.350 214 K HA 0.237 4.557 4.320 0.000 0.000 0.279 214 K C -0.376 176.333 176.600 0.181 0.000 1.027 214 K CA -0.460 55.901 56.287 0.124 0.000 0.969 214 K CB 0.511 33.076 32.500 0.109 0.000 0.954 214 K HN 0.538 nan 8.250 nan 0.000 0.474 215 I N 6.528 127.258 120.570 0.267 0.000 2.307 215 I HA 0.127 4.297 4.170 0.000 0.000 0.289 215 I C 0.082 176.503 176.117 0.506 0.000 1.021 215 I CA -0.597 60.899 61.300 0.327 0.000 1.224 215 I CB 0.505 38.673 38.000 0.280 0.000 1.376 215 I HN 0.368 nan 8.210 nan 0.000 0.470 216 V N 5.953 126.105 119.914 0.398 0.000 2.815 216 V HA 0.728 4.848 4.120 0.000 0.000 0.314 216 V C -2.421 173.883 176.094 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 -0.359 177.009 177.300 0.114 0.000 1.200 217 P CA -0.171 63.011 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 1.520 122.102 120.500 0.136 0.000 2.734 218 R HA 0.043 4.383 4.340 0.000 0.000 0.266 218 R C 0.981 177.311 176.300 0.049 0.000 1.044 218 R CA -0.208 55.945 56.100 0.090 0.000 1.128 218 R CB -0.048 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