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 1k4c_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 1.638 177.729 176.094 -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 56.583 55.803 -0.007 0.000 0.845 3 Q CB 0.151 28.898 28.738 0.016 0.000 0.907 3 Q HN 0.499 nan 8.270 nan 0.000 0.439 4 L N 1.247 122.461 121.223 -0.016 0.000 2.372 4 L HA 0.290 4.630 4.340 0.000 0.000 0.274 4 L C -0.912 175.944 176.870 -0.024 0.000 0.988 4 L CA -0.021 54.795 54.840 -0.040 0.000 0.833 4 L CB 1.949 43.972 42.059 -0.061 0.000 1.236 4 L HN -0.020 nan 8.230 nan 0.000 0.410 5 Q N 3.625 123.403 119.800 -0.036 0.000 2.325 5 Q HA 0.571 4.911 4.340 0.000 0.000 0.262 5 Q C -0.975 175.015 176.000 -0.016 0.000 0.968 5 Q CA -0.471 55.321 55.803 -0.019 0.000 0.877 5 Q CB 2.216 30.941 28.738 -0.022 0.000 1.253 5 Q HN 0.517 nan 8.270 nan 0.000 0.448 6 Q N 2.326 122.130 119.800 0.007 0.000 2.377 6 Q HA 0.491 4.831 4.340 0.000 0.000 0.271 6 Q C -2.409 173.604 176.000 0.022 0.000 1.077 6 Q CA -2.164 53.656 55.803 0.027 0.000 0.820 6 Q CB 1.728 30.498 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 0.538 177.833 177.300 -0.008 0.000 1.218 7 P CA -0.001 63.102 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 1.068 109.848 108.800 -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 0.331 175.190 174.900 -0.067 0.000 1.158 8 G CA 0.986 46.054 45.100 -0.053 0.000 0.771 8 G HN 0.812 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 1.506 20.421 19.000 -0.141 0.000 1.278 9 A HN -0.003 nan 8.150 nan 0.000 0.414 10 E N 0.335 120.502 120.200 -0.056 0.000 2.287 10 E HA 0.399 4.749 4.350 0.000 0.000 0.274 10 E C -1.947 174.631 176.600 -0.037 0.000 0.896 10 E CA -0.508 55.867 56.400 -0.042 0.000 0.788 10 E CB 2.097 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 3.091 124.298 121.223 -0.027 0.000 2.282 11 L HA 0.497 4.837 4.340 0.000 0.000 0.288 11 L C -1.194 175.690 176.870 0.023 0.000 1.033 11 L CA -0.601 54.240 54.840 0.002 0.000 0.807 11 L CB 1.419 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 4.896 124.833 119.914 0.037 0.000 2.638 12 V HA 0.450 4.570 4.120 0.000 0.000 0.306 12 V C -0.205 175.920 176.094 0.051 0.000 1.052 12 V CA -1.053 61.265 62.300 0.030 0.000 0.885 12 V CB 1.826 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 5.271 125.697 120.400 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 -1.463 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 0.907 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 1.920 110.726 108.800 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 0.762 5.232 4.470 0.000 0.000 0.296 17 S C -0.830 173.732 174.600 -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 0.311 120.171 119.914 -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 61.454 62.300 -0.091 0.000 0.999 18 V CB 2.197 33.967 31.823 -0.089 0.000 1.049 18 V HN 1.110 nan 8.190 nan 0.000 0.431 19 K N 5.712 126.060 120.400 -0.087 0.000 2.425 19 K HA 0.598 4.918 4.320 0.000 0.000 0.259 19 K C -1.226 175.359 176.600 -0.024 0.000 0.978 19 K CA -0.596 55.646 56.287 -0.075 0.000 0.883 19 K CB 1.082 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 2.768 123.935 121.223 -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 -0.559 54.264 54.840 -0.028 0.000 0.806 20 L CB 1.505 43.493 42.059 -0.119 0.000 1.146 20 L HN 0.703 nan 8.230 nan 0.000 0.447 21 S N 0.531 116.326 115.700 0.158 0.000 2.600 21 S HA 0.607 5.077 4.470 0.000 0.000 0.300 21 S C -0.831 173.828 174.600 0.099 0.000 1.087 21 S CA -0.830 57.400 58.200 0.051 0.000 0.965 21 S CB 2.001 65.202 63.200 0.001 0.000 1.089 21 S HN 0.736 nan 8.310 nan 0.000 0.496 22 C N 1.944 121.208 119.300 -0.061 0.000 2.660 22 C HA 0.819 5.279 4.460 0.000 0.000 0.336 22 C C -0.033 174.856 174.990 -0.169 0.000 1.058 22 C CA -0.016 58.950 59.018 -0.087 0.000 1.368 22 C CB -0.335 27.306 27.740 -0.166 0.000 1.884 22 C HN 1.245 nan 8.230 nan 0.000 0.454 23 K N 3.348 123.672 120.400 -0.128 0.000 2.262 23 K HA 0.811 5.131 4.320 0.000 0.000 0.282 23 K C 0.080 176.625 176.600 -0.091 0.000 1.066 23 K CA 0.382 56.600 56.287 -0.115 0.000 0.901 23 K CB 1.142 33.595 32.500 -0.078 0.000 1.089 23 K HN 1.626 nan 8.250 nan 0.000 0.476 24 A N 1.860 124.624 122.820 -0.093 0.000 2.312 24 A HA 0.812 5.132 4.320 0.000 0.000 0.328 24 A C 0.405 177.945 177.584 -0.073 0.000 1.158 24 A CA 0.157 52.146 52.037 -0.079 0.000 0.821 24 A CB 0.644 19.595 19.000 -0.083 0.000 1.170 24 A HN 1.498 nan 8.150 nan 0.000 0.490 25 S N 0.422 116.081 115.700 -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 -0.015 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 -0.315 108.402 108.800 -0.139 0.000 2.725 26 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 26 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 26 G C -0.888 173.868 174.900 -0.241 0.000 1.357 26 G CA -0.496 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 -0.367 0.000 1.463 27 Y CB 0.860 39.092 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 0.829 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 0.599 5.126 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 0.643 nan 8.300 nan 0.000 0.477 30 T N -0.762 113.917 114.554 0.209 0.000 2.977 30 T HA -0.111 4.239 4.350 0.000 0.000 0.271 30 T C 1.498 176.236 174.700 0.063 0.000 1.105 30 T CA 1.827 63.982 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 0.086 115.866 115.700 0.133 0.000 2.605 31 S HA 0.175 4.645 4.470 0.000 0.000 0.217 31 S C 0.055 174.774 174.600 0.199 0.000 0.958 31 S CA -0.649 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 0.283 4.923 4.640 0.000 0.000 0.247 32 D C -0.976 175.335 176.300 0.019 0.000 1.108 32 D CA 0.189 54.279 54.000 0.150 0.000 0.894 32 D CB 0.507 41.366 40.800 0.098 0.000 1.203 32 D HN 0.389 nan 8.370 nan 0.000 0.430 33 W N 1.451 122.787 121.300 0.060 0.000 2.702 33 W HA 0.398 5.058 4.660 0.000 0.000 0.331 33 W C -0.381 176.159 176.519 0.035 0.000 1.049 33 W CA -0.733 56.629 57.345 0.027 0.000 1.230 33 W CB 1.149 30.627 29.460 0.029 0.000 1.408 33 W HN 0.060 nan 8.180 nan 0.000 0.492 34 I N 4.199 124.842 120.570 0.123 0.000 2.339 34 I HA 0.229 4.399 4.170 0.000 0.000 0.290 34 I C 0.239 176.326 176.117 -0.050 0.000 0.994 34 I CA -0.961 60.351 61.300 0.020 0.000 1.191 34 I CB 0.428 38.397 38.000 -0.051 0.000 1.343 34 I HN 0.440 nan 8.210 nan 0.000 0.458 35 H N 4.439 123.452 119.070 -0.095 0.000 2.567 35 H HA 0.370 4.926 4.556 0.000 0.000 0.345 35 H C -1.309 173.742 175.328 -0.461 0.000 1.169 35 H CA -0.364 55.643 56.048 -0.068 0.000 1.227 35 H CB 2.032 31.834 29.762 0.067 0.000 1.607 35 H HN 0.471 nan 8.280 nan 0.000 0.534 36 W N 0.943 122.199 121.300 -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 1.596 31.022 29.460 -0.057 0.000 1.404 36 W HN 0.141 nan 8.180 nan 0.000 0.477 37 V N 3.187 123.261 119.914 0.267 0.000 2.656 37 V HA 0.445 4.565 4.120 0.000 0.000 0.307 37 V C -0.407 175.879 176.094 0.320 0.000 1.051 37 V CA -1.525 60.947 62.300 0.285 0.000 0.893 37 V CB 1.812 33.843 31.823 0.345 0.000 0.999 37 V HN 0.431 nan 8.190 nan 0.000 0.426 38 K N 3.724 124.238 120.400 0.190 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 55.692 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 4.451 124.188 119.800 -0.104 0.000 2.295 39 Q HA 0.249 4.589 4.340 0.000 0.000 0.259 39 Q C -1.256 174.699 176.000 -0.075 0.000 0.966 39 Q CA -0.706 55.101 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 3.345 123.822 120.500 -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 -1.585 54.453 56.100 -0.105 0.000 1.127 40 R CB 0.351 30.587 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 0.832 63.853 63.100 -0.132 0.000 0.761 41 P CB 0.538 32.178 31.700 -0.100 0.000 0.795 42 G N 1.686 110.460 108.800 -0.044 0.000 2.189 42 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 42 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 42 G C 0.174 175.215 174.900 0.235 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 -0.547 118.536 119.070 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 0.050 121.346 121.223 0.122 0.000 2.292 45 L HA 0.426 4.766 4.340 0.000 0.000 0.284 45 L C 0.175 177.167 176.870 0.204 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 2.708 123.041 120.200 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 6.533 127.940 121.300 0.177 0.000 2.303 47 W HA 0.219 4.879 4.660 0.000 0.000 0.318 47 W C -0.067 176.578 176.519 0.211 0.000 1.362 47 W CA -0.076 57.387 57.345 0.197 0.000 1.234 47 W CB 0.492 30.073 29.460 0.203 0.000 1.248 47 W HN 0.664 nan 8.180 nan 0.000 0.546 48 I N 4.316 124.646 120.570 -0.401 0.000 2.685 48 I HA 0.374 4.544 4.170 0.000 0.000 0.251 48 I C 1.393 177.034 176.117 -0.792 0.000 1.102 48 I CA 0.739 61.836 61.300 -0.338 0.000 1.442 48 I CB -0.354 37.616 38.000 -0.051 0.000 1.194 48 I HN 0.541 nan 8.210 nan 0.000 0.448 49 G N 0.715 108.749 108.800 -1.277 0.000 2.342 49 G HA2 0.436 4.396 3.960 0.000 0.000 0.297 49 G HA3 0.436 4.396 3.960 0.000 0.000 0.297 49 G C -1.909 172.654 174.900 -0.562 0.000 1.313 49 G CA -0.510 43.875 45.100 -1.192 0.000 0.830 49 G HN 0.212 nan 8.290 nan 0.000 0.506 50 E N -1.430 118.649 120.200 -0.201 0.000 2.433 50 E HA 0.770 5.120 4.350 0.000 0.000 0.278 50 E C -1.688 174.962 176.600 0.084 0.000 0.976 50 E CA -1.041 55.360 56.400 0.001 0.000 0.793 50 E CB 2.880 32.614 29.700 0.056 0.000 1.311 50 E HN 0.838 nan 8.360 nan 0.000 0.460 51 I N 1.455 122.108 120.570 0.138 0.000 2.752 51 I HA 0.465 4.635 4.170 0.000 0.000 0.295 51 I C -1.695 174.306 176.117 -0.193 0.000 1.219 51 I CA -1.222 60.098 61.300 0.034 0.000 1.030 51 I CB 2.078 40.095 38.000 0.030 0.000 1.259 51 I HN 0.793 nan 8.210 nan 0.000 0.423 52 I N 8.888 129.116 120.570 -0.570 0.000 2.330 52 I HA 0.428 4.598 4.170 0.000 0.000 0.286 52 I C -2.007 173.879 176.117 -0.385 0.000 1.025 52 I CA -2.302 58.447 61.300 -0.918 0.000 1.197 52 I CB 1.717 38.707 38.000 -1.683 0.000 1.358 52 I HN 0.469 nan 8.210 nan 0.000 0.467 53 P HA -0.205 nan 4.420 nan 0.000 0.216 53 P C 1.656 178.899 177.300 -0.094 0.000 1.153 53 P CA 1.658 64.687 63.100 -0.118 0.000 0.858 53 P CB 0.149 31.798 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 59.274 58.200 -0.038 0.000 0.972 54 S CB -1.181 62.007 63.200 -0.021 0.000 0.774 54 S HN 0.184 nan 8.310 nan 0.000 0.501 55 Y N 0.810 121.019 120.300 -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 0.675 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 1.380 110.168 108.800 -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 45.254 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 56.584 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 -1.369 176.202 177.584 -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 20.429 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 -0.035 53.001 53.050 -0.025 0.000 0.788 59 N CB 1.625 40.240 38.487 0.213 0.000 1.361 59 N HN 0.576 nan 8.380 nan 0.000 0.489 60 Y N -0.568 119.825 120.300 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 2.035 120.894 118.700 0.266 0.000 2.440 61 N HA -0.039 4.702 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 0.543 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 2.960 123.310 120.200 0.251 0.000 2.285 62 E HA -0.113 4.237 4.350 0.000 0.000 0.194 62 E C 1.523 178.203 176.600 0.133 0.000 0.997 62 E CA 0.910 57.411 56.400 0.169 0.000 0.845 62 E CB 0.020 29.806 29.700 0.143 0.000 0.782 62 E HN 0.735 nan 8.360 nan 0.000 0.491 63 K N 1.672 122.161 120.400 0.148 0.000 2.439 63 K HA 0.038 4.358 4.320 0.000 0.000 0.197 63 K C 1.162 177.825 176.600 0.106 0.000 1.041 63 K CA 1.047 57.405 56.287 0.118 0.000 0.970 63 K CB -0.819 31.756 32.500 0.125 0.000 0.773 63 K HN 0.387 nan 8.250 nan 0.000 0.479 64 I N -5.129 115.509 120.570 0.114 0.000 2.785 64 I HA 0.638 4.808 4.170 0.000 0.000 0.302 64 I C 0.035 176.194 176.117 0.071 0.000 1.069 64 I CA -1.400 59.956 61.300 0.094 0.000 1.045 64 I CB 1.604 39.670 38.000 0.110 0.000 1.236 64 I HN 0.153 nan 8.210 nan 0.000 0.429 65 Q N 3.691 123.524 119.800 0.054 0.000 2.263 65 Q HA 0.088 4.428 4.340 0.000 0.000 0.289 65 Q C -0.018 175.991 176.000 0.016 0.000 1.061 65 Q CA 0.052 55.872 55.803 0.029 0.000 0.927 65 Q CB 0.134 28.888 28.738 0.026 0.000 1.154 65 Q HN 0.708 nan 8.270 nan 0.000 0.378 66 K N 2.236 122.623 120.400 -0.021 0.000 2.336 66 K HA 0.072 4.392 4.320 0.000 0.000 0.290 66 K C 0.011 176.562 176.600 -0.082 0.000 1.067 66 K CA -0.248 55.995 56.287 -0.073 0.000 0.962 66 K CB 0.330 32.731 32.500 -0.166 0.000 1.008 66 K HN 0.581 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 0.867 123.626 122.820 -0.102 0.000 2.320 68 A HA 0.654 4.974 4.320 0.000 0.000 0.334 68 A C -0.612 176.922 177.584 -0.083 0.000 1.147 68 A CA -0.234 51.739 52.037 -0.107 0.000 0.820 68 A CB 1.053 20.002 19.000 -0.084 0.000 1.218 68 A HN 0.010 nan 8.150 nan 0.000 0.482 69 T N 2.091 116.614 114.554 -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 0.463 69.298 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 0.748 177.664 176.870 0.075 0.000 1.036 70 L CA -0.747 54.108 54.840 0.026 0.000 0.806 70 L CB 1.510 43.556 42.059 -0.023 0.000 1.220 70 L HN 0.743 nan 8.230 nan 0.000 0.429 71 T N -0.444 114.174 114.554 0.106 0.000 2.838 71 T HA 0.905 5.255 4.350 0.000 0.000 0.292 71 T C -0.871 173.965 174.700 0.226 0.000 1.113 71 T CA -0.862 61.316 62.100 0.130 0.000 1.008 71 T CB 2.367 71.286 68.868 0.084 0.000 1.259 71 T HN 0.775 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 2.361 122.897 120.400 0.227 0.000 2.441 73 D HA 0.473 5.113 4.640 0.000 0.000 0.231 73 D C 1.140 177.487 176.300 0.078 0.000 1.073 73 D CA 0.279 54.380 54.000 0.167 0.000 0.850 73 D CB 1.624 42.592 40.800 0.279 0.000 1.062 73 D HN 0.642 nan 8.370 nan 0.000 0.524 74 K N 1.945 122.367 120.400 0.036 0.000 2.057 74 K HA -0.161 4.159 4.320 0.000 0.000 0.207 74 K C 1.977 178.580 176.600 0.005 0.000 1.049 74 K CA 2.016 58.307 56.287 0.007 0.000 0.931 74 K CB -1.098 31.398 32.500 -0.007 0.000 0.714 74 K HN 0.593 nan 8.250 nan 0.000 0.440 75 S N 1.011 116.720 115.700 0.013 0.000 2.399 75 S HA -0.146 4.324 4.470 0.000 0.000 0.231 75 S C 2.123 176.730 174.600 0.011 0.000 1.022 75 S CA 1.715 59.920 58.200 0.009 0.000 0.983 75 S CB -0.402 62.805 63.200 0.011 0.000 0.803 75 S HN 0.835 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 0.360 4.830 4.470 0.000 0.000 0.218 76 S C 0.541 175.139 174.600 -0.003 0.000 0.977 76 S CA 0.141 58.356 58.200 0.025 0.000 0.918 76 S CB -0.327 62.913 63.200 0.068 0.000 0.806 76 S HN 0.388 nan 8.310 nan 0.000 0.496 77 S N 1.216 116.909 115.700 -0.012 0.000 3.549 77 S HA -0.127 4.343 4.470 0.000 0.000 0.366 77 S C -0.055 174.500 174.600 -0.074 0.000 1.012 77 S CA 1.026 59.202 58.200 -0.041 0.000 1.141 77 S CB -2.068 61.099 63.200 -0.053 0.000 0.910 77 S HN 0.797 nan 8.310 nan 0.000 0.471 78 T N 1.360 115.862 114.554 -0.086 0.000 2.841 78 T HA 0.723 5.073 4.350 0.000 0.000 0.283 78 T C 0.009 174.497 174.700 -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 70.559 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 51.350 52.037 -0.130 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 0.397 120.447 119.950 0.165 0.000 2.563 80 F HA 0.672 5.199 4.527 0.000 0.000 0.316 80 F C 0.034 175.675 175.800 -0.265 0.000 1.076 80 F CA -0.569 57.435 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 0.513 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 0.390 4.870 4.480 0.000 0.000 0.297 81 M C -1.386 174.672 176.300 -0.404 0.000 0.921 81 M CA -0.766 54.116 55.300 -0.697 0.000 0.918 81 M CB 1.305 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 4.720 124.369 119.800 -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 3.338 124.426 121.223 -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 1.484 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 -0.737 57.416 58.200 -0.079 0.000 0.978 84 S CB 1.815 64.969 63.200 -0.077 0.000 1.073 84 S HN 0.569 nan 8.310 nan 0.000 0.491 85 S N 0.705 116.380 115.700 -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 0.262 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 1.131 178.014 176.870 0.021 0.000 1.143 86 L CA -0.279 54.564 54.840 0.005 0.000 0.809 86 L CB 0.948 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 -3.563 111.012 114.554 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 62.034 62.100 0.041 0.000 1.009 87 T CB 1.468 70.358 68.868 0.037 0.000 1.234 87 T HN 0.598 nan 8.240 nan 0.000 0.526 88 S N -0.715 115.020 115.700 0.058 0.000 2.440 88 S HA -0.071 4.399 4.470 0.000 0.000 0.238 88 S C 2.054 176.694 174.600 0.066 0.000 1.010 88 S CA 1.513 59.753 58.200 0.066 0.000 0.972 88 S CB -1.391 61.847 63.200 0.063 0.000 0.774 88 S HN 1.089 nan 8.310 nan 0.000 0.501 89 E N 1.760 121.998 120.200 0.063 0.000 2.268 89 E HA -0.119 4.231 4.350 0.000 0.000 0.195 89 E C 1.488 178.137 176.600 0.083 0.000 0.995 89 E CA 1.303 57.743 56.400 0.066 0.000 0.836 89 E CB -0.866 28.871 29.700 0.063 0.000 0.763 89 E HN 0.795 nan 8.360 nan 0.000 0.491 90 D N 0.099 120.559 120.400 0.099 0.000 2.349 90 D HA 0.057 4.697 4.640 0.000 0.000 0.215 90 D C 0.045 176.464 176.300 0.198 0.000 1.016 90 D CA 0.186 54.282 54.000 0.160 0.000 0.870 90 D CB 0.307 41.185 40.800 0.130 0.000 0.917 90 D HN 0.209 nan 8.370 nan 0.000 0.524 91 S N 0.720 116.491 115.700 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 57.989 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 0.537 4.857 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 19.170 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 -1.168 174.625 176.094 -0.502 0.000 1.045 93 V CA 0.080 62.174 62.300 -0.343 0.000 0.938 93 V CB 0.677 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 4.351 124.538 120.300 -0.188 0.000 2.356 94 Y HA 0.561 5.111 4.550 0.000 0.000 0.334 94 Y C -0.292 175.597 175.900 -0.019 0.000 0.958 94 Y CA -0.561 57.537 58.100 -0.003 0.000 1.196 94 Y CB 1.109 39.640 38.460 0.118 0.000 1.137 94 Y HN 0.528 nan 8.280 nan 0.000 0.485 95 Y N 2.002 122.478 120.300 0.294 0.000 2.376 95 Y HA 0.532 5.082 4.550 0.000 0.000 0.325 95 Y C 0.511 176.366 175.900 -0.076 0.000 1.199 95 Y CA -1.270 56.936 58.100 0.176 0.000 1.206 95 Y CB 1.094 39.747 38.460 0.322 0.000 1.229 95 Y HN 0.663 nan 8.280 nan 0.000 0.480 96 C N 0.531 119.710 119.300 -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 -0.861 57.645 59.018 -0.852 0.000 1.779 96 C CB 0.447 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 2.359 124.796 122.820 -0.639 0.000 2.572 97 A HA 0.876 5.196 4.320 0.000 0.000 0.295 97 A C -0.920 176.485 177.584 -0.298 0.000 1.072 97 A CA -0.642 51.008 52.037 -0.645 0.000 0.691 97 A CB 1.355 19.467 19.000 -1.480 0.000 1.291 97 A HN 1.117 nan 8.150 nan 0.000 0.404 98 R N 1.389 121.798 120.500 -0.151 0.000 2.445 98 R HA 0.538 4.878 4.340 0.000 0.000 0.308 98 R C -1.048 175.322 176.300 0.116 0.000 0.961 98 R CA -0.216 55.902 56.100 0.030 0.000 0.862 98 R CB 1.263 31.570 30.300 0.013 0.000 1.144 98 R HN 0.817 nan 8.270 nan 0.000 0.447 99 E N 4.070 124.394 120.200 0.206 0.000 2.199 99 E HA 0.217 4.567 4.350 0.000 0.000 0.265 99 E C -0.391 176.262 176.600 0.090 0.000 0.882 99 E CA -0.746 55.697 56.400 0.071 0.000 0.759 99 E CB 1.121 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 2.359 122.823 120.500 -0.061 0.000 2.541 100 R HA 0.123 4.463 4.340 0.000 0.000 0.245 100 R C 0.906 177.219 176.300 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 2.040 110.881 108.800 0.068 0.000 2.155 101 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 101 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 101 G C 0.046 174.871 174.900 -0.125 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 -1.413 118.842 120.400 -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 0.309 54.160 54.000 -0.247 0.000 0.828 102 D CB -0.256 40.425 40.800 -0.197 0.000 1.035 102 D HN 1.405 nan 8.370 nan 0.000 0.495 103 G N 0.032 108.606 108.800 -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 0.363 45.238 45.100 -0.375 0.000 0.621 103 G HN 0.568 nan 8.290 nan 0.000 0.519 104 Y N -1.014 119.044 120.300 -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 -3.172 54.642 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 0.819 39.590 39.000 -0.380 0.000 1.402 105 F HN 0.914 nan 8.300 nan 0.000 0.595 106 A N 2.595 125.587 122.820 0.286 0.000 1.940 106 A HA -0.016 4.304 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 1.369 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 -2.668 117.360 119.914 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 1.854 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 2.661 123.951 121.300 -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 -0.205 57.098 57.345 -0.071 0.000 1.198 108 W CB 1.724 31.086 29.460 -0.163 0.000 1.423 108 W HN 0.873 nan 8.180 nan 0.000 0.532 109 G N 0.178 109.109 108.800 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 0.591 175.659 174.900 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 -1.103 121.832 122.820 0.191 0.000 2.119 110 A HA 0.513 4.834 4.320 0.000 0.000 0.216 110 A C 1.498 179.218 177.584 0.225 0.000 1.152 110 A CA 1.468 53.623 52.037 0.197 0.000 0.708 110 A CB -0.882 18.172 19.000 0.091 0.000 0.805 110 A HN 2.564 nan 8.150 nan 0.000 0.460 111 G N -2.139 106.756 108.800 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 -0.143 0.000 0.768 111 G HN 0.616 nan 8.290 nan 0.000 0.629 112 T N 2.211 116.731 114.554 -0.056 0.000 2.770 112 T HA 0.608 4.958 4.350 0.000 0.000 0.283 112 T C 0.475 175.178 174.700 0.006 0.000 0.988 112 T CA -0.089 62.017 62.100 0.009 0.000 0.957 112 T CB 1.361 70.282 68.868 0.089 0.000 0.930 112 T HN 0.750 nan 8.240 nan 0.000 0.443 113 T N 3.676 118.208 114.554 -0.036 0.000 2.737 113 T HA 0.348 4.698 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 0.244 69.062 68.868 -0.083 0.000 0.892 113 T HN 0.299 nan 8.240 nan 0.000 0.514 114 V N 4.632 124.598 119.914 0.087 0.000 2.398 114 V HA 0.434 4.554 4.120 0.000 0.000 0.286 114 V C 0.401 176.532 176.094 0.062 0.000 1.026 114 V CA -0.655 61.700 62.300 0.092 0.000 0.868 114 V CB 1.756 33.688 31.823 0.183 0.000 0.982 114 V HN 0.893 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 -0.073 0.000 0.934 115 T HN 0.320 nan 8.240 nan 0.000 0.440 116 V N 3.505 123.472 119.914 0.089 0.000 2.318 116 V HA 0.706 4.826 4.120 0.000 0.000 0.271 116 V C 0.173 176.345 176.094 0.129 0.000 1.030 116 V CA -0.267 62.088 62.300 0.092 0.000 0.844 116 V CB 0.753 32.622 31.823 0.075 0.000 1.015 116 V HN 0.926 nan 8.190 nan 0.000 0.460 117 S N 2.926 118.721 115.700 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 0.149 0.000 1.153 117 S CA -0.156 58.158 58.200 0.191 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 1.009 175.631 174.600 0.035 0.000 0.997 118 S CA 0.390 58.621 58.200 0.051 0.000 0.919 118 S CB -0.246 62.964 63.200 0.018 0.000 0.778 118 S HN 0.986 nan 8.310 nan 0.000 0.523 119 A N 1.993 124.809 122.820 -0.007 0.000 2.492 119 A HA 0.491 4.811 4.320 0.000 0.000 0.236 119 A C 0.515 178.125 177.584 0.043 0.000 1.078 119 A CA 0.147 52.101 52.037 -0.139 0.000 0.773 119 A CB -0.124 18.490 19.000 -0.644 0.000 1.023 119 A HN 0.449 nan 8.150 nan 0.000 0.504 120 K N 0.547 120.956 120.400 0.014 0.000 2.095 120 K HA 0.608 4.928 4.320 0.000 0.000 0.252 120 K C 0.249 177.014 176.600 0.274 0.000 0.977 120 K CA -0.025 56.339 56.287 0.128 0.000 0.900 120 K CB 0.244 32.783 32.500 0.066 0.000 1.060 120 K HN 0.851 nan 8.250 nan 0.000 0.449 121 T N 2.023 116.738 114.554 0.269 0.000 2.926 121 T HA 0.411 4.761 4.350 0.000 0.000 0.307 121 T C -0.177 174.687 174.700 0.273 0.000 1.059 121 T CA 0.308 62.597 62.100 0.316 0.000 1.122 121 T CB 0.393 69.380 68.868 0.200 0.000 0.972 121 T HN 0.596 nan 8.240 nan 0.000 0.545 122 T N 5.076 119.833 114.554 0.338 0.000 3.293 122 T HA 0.369 4.719 4.350 0.000 0.000 0.320 122 T C -2.740 172.072 174.700 0.187 0.000 0.995 122 T CA -0.991 61.246 62.100 0.229 0.000 1.041 122 T CB 1.927 70.908 68.868 0.189 0.000 1.058 122 T HN 0.354 nan 8.240 nan 0.000 0.453 123 P HA 0.268 nan 4.420 nan 0.000 0.272 123 P C -2.690 174.584 177.300 -0.044 0.000 1.223 123 P CA -1.369 61.748 63.100 0.030 0.000 0.784 123 P CB 0.041 31.784 31.700 0.072 0.000 0.923 124 P HA 0.132 nan 4.420 nan 0.000 0.277 124 P C -0.558 176.687 177.300 -0.091 0.000 1.240 124 P CA -0.217 62.859 63.100 -0.039 0.000 0.798 124 P CB 0.705 32.343 31.700 -0.104 0.000 0.979 125 S N 0.679 116.304 115.700 -0.124 0.000 2.429 125 S HA 0.328 4.798 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 -0.596 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 0.193 nan 8.310 nan 0.000 0.474 126 V N 5.164 124.772 119.914 -0.509 0.000 2.350 126 V HA 0.401 4.521 4.120 0.000 0.000 0.276 126 V C -1.151 174.697 176.094 -0.410 0.000 1.028 126 V CA -0.572 61.502 62.300 -0.377 0.000 0.860 126 V CB -0.080 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 5.372 125.697 120.300 0.041 0.000 2.446 127 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 127 Y C -2.322 173.618 175.900 0.067 0.000 1.055 127 Y CA -3.256 54.874 58.100 0.050 0.000 1.101 127 Y CB 1.497 39.987 38.460 0.050 0.000 1.221 127 Y HN 0.442 nan 8.280 nan 0.000 0.460 128 P HA 0.317 nan 4.420 nan 0.000 0.274 128 P C -0.984 176.420 177.300 0.173 0.000 1.231 128 P CA -0.286 62.929 63.100 0.190 0.000 0.790 128 P CB 0.794 32.600 31.700 0.176 0.000 0.951 129 L N 1.438 122.754 121.223 0.155 0.000 2.454 129 L HA 0.638 4.978 4.340 0.000 0.000 0.258 129 L C -0.197 176.710 176.870 0.061 0.000 1.025 129 L CA -0.574 54.331 54.840 0.108 0.000 0.901 129 L CB 1.142 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 3.463 126.331 122.820 0.081 0.000 2.340 130 A HA 0.933 5.253 4.320 0.000 0.000 0.331 130 A C -2.497 175.137 177.584 0.082 0.000 1.140 130 A CA -1.486 50.602 52.037 0.085 0.000 0.801 130 A CB 0.798 19.936 19.000 0.230 0.000 1.234 130 A HN 0.393 nan 8.150 nan 0.000 0.469 131 P HA 0.281 nan 4.420 nan 0.000 0.268 131 P C 0.592 177.948 177.300 0.094 0.000 1.208 131 P CA 0.306 63.450 63.100 0.074 0.000 0.777 131 P CB 0.552 32.303 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 0.105 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 1.163 176.099 174.900 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 -0.233 115.497 115.700 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 1.517 59.743 58.200 0.045 0.000 0.965 133 S CB -0.246 62.974 63.200 0.033 0.000 0.773 133 S HN 0.864 nan 8.310 nan 0.000 0.504 134 A N 0.063 122.902 122.820 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 0.306 52.359 52.037 0.027 0.000 0.864 134 A CB -0.314 18.698 19.000 0.020 0.000 0.902 134 A HN 0.568 nan 8.150 nan 0.000 0.499 135 A N -0.079 122.763 122.820 0.037 0.000 2.450 135 A HA 0.539 4.859 4.320 0.000 0.000 0.255 135 A C 0.473 178.081 177.584 0.039 0.000 1.096 135 A CA 0.514 52.572 52.037 0.036 0.000 0.778 135 A CB -0.255 18.770 19.000 0.041 0.000 1.031 135 A HN 0.912 nan 8.150 nan 0.000 0.494 136 Q N 1.267 121.086 119.800 0.031 0.000 2.279 136 Q HA 0.577 4.917 4.340 0.000 0.000 0.256 136 Q C 0.287 176.307 176.000 0.033 0.000 0.937 136 Q CA 0.047 55.869 55.803 0.031 0.000 0.933 136 Q CB 0.132 28.883 28.738 0.022 0.000 1.189 136 Q HN 1.676 nan 8.270 nan 0.000 0.417 137 T N 0.767 115.347 114.554 0.043 0.000 2.909 137 T HA 0.636 4.986 4.350 0.000 0.000 0.286 137 T C 0.694 175.414 174.700 0.033 0.000 1.002 137 T CA 0.248 62.375 62.100 0.045 0.000 1.074 137 T CB 0.073 68.984 68.868 0.073 0.000 0.984 137 T HN 1.164 nan 8.240 nan 0.000 0.495 138 N N -0.016 118.699 118.700 0.025 0.000 2.818 138 N HA 0.524 5.264 4.740 0.000 0.000 0.312 138 N C 1.849 177.371 175.510 0.020 0.000 1.368 138 N CA 0.488 53.549 53.050 0.018 0.000 0.817 138 N CB -0.277 38.216 38.487 0.010 0.000 1.116 138 N HN 0.912 nan 8.380 nan 0.000 0.519 139 S N -1.426 114.282 115.700 0.013 0.000 2.561 139 S HA 0.215 4.685 4.470 0.000 0.000 0.225 139 S C 0.338 174.945 174.600 0.011 0.000 0.977 139 S CA 0.605 58.813 58.200 0.013 0.000 0.926 139 S CB -0.232 62.972 63.200 0.008 0.000 0.769 139 S HN 0.549 nan 8.310 nan 0.000 0.533 140 M N 1.159 120.761 119.600 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 1.922 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 1.051 120.939 119.914 -0.044 0.000 2.789 141 V HA 0.723 4.843 4.120 0.000 0.000 0.311 141 V C -0.970 175.020 176.094 -0.174 0.000 1.073 141 V CA -0.114 62.142 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 7.939 122.387 114.554 -0.176 0.000 2.779 142 T HA 0.682 5.032 4.350 0.000 0.000 0.280 142 T C -0.413 174.121 174.700 -0.277 0.000 0.987 142 T CA -0.157 61.816 62.100 -0.211 0.000 0.966 142 T CB 0.901 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 1.624 122.623 121.223 -0.373 0.000 2.235 143 L HA 1.002 5.342 4.340 0.000 0.000 0.260 143 L C 0.620 177.351 176.870 -0.232 0.000 1.025 143 L CA -1.037 53.586 54.840 -0.362 0.000 0.836 143 L CB 2.137 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 -0.909 107.883 108.800 -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 -1.110 118.431 119.300 0.402 0.000 2.782 145 C HA 0.817 5.277 4.460 0.000 0.000 0.328 145 C C -0.843 174.267 174.990 0.201 0.000 1.145 145 C CA -1.101 58.064 59.018 0.244 0.000 1.358 145 C CB 0.563 28.365 27.740 0.103 0.000 1.841 145 C HN 1.034 nan 8.230 nan 0.000 0.477 146 L N 3.716 125.049 121.223 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 43.646 42.059 0.247 0.000 1.193 146 L HN 0.731 nan 8.230 nan 0.000 0.426 147 V N 6.251 126.246 119.914 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 0.705 32.591 31.823 0.104 0.000 1.021 147 V HN 0.859 nan 8.190 nan 0.000 0.440 148 K N 2.081 122.571 120.400 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 0.791 109.607 108.800 0.026 0.000 2.198 149 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 149 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 149 G C -0.629 174.313 174.900 0.070 0.000 1.042 149 G CA 0.928 46.043 45.100 0.024 0.000 0.791 149 G HN 0.760 nan 8.290 nan 0.000 0.502 150 Y N -1.890 118.447 120.300 0.062 0.000 2.528 150 Y HA 0.885 5.435 4.550 0.000 0.000 0.335 150 Y C -0.530 175.540 175.900 0.283 0.000 1.093 150 Y CA -3.426 54.674 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 3.531 123.696 119.950 0.359 0.000 2.669 151 F HA 0.567 5.094 4.527 0.000 0.000 0.315 151 F C -3.084 172.989 175.800 0.454 0.000 1.109 151 F CA -1.817 56.438 58.000 0.424 0.000 1.028 151 F CB 2.132 41.270 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 62.341 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 0.236 120.254 120.200 -0.304 0.000 2.409 153 E HA 0.211 4.561 4.350 0.000 0.000 0.257 153 E C -1.780 174.734 176.600 -0.144 0.000 1.150 153 E CA -0.859 55.413 56.400 -0.213 0.000 0.942 153 E CB -0.101 29.354 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 -1.078 176.145 177.300 -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 -0.207 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 3.150 117.627 114.554 -0.129 0.000 2.792 156 T HA 0.673 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 1.431 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 4.406 124.256 119.914 -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 1.522 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 0.339 114.736 114.554 -0.263 0.000 2.916 158 T HA 0.727 5.077 4.350 0.000 0.000 0.292 158 T C -1.347 173.122 174.700 -0.386 0.000 1.064 158 T CA -0.743 61.254 62.100 -0.173 0.000 1.011 158 T CB 1.824 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 0.827 122.110 121.300 -0.028 0.000 2.587 159 W HA 0.557 5.217 4.660 0.000 0.000 0.324 159 W C -0.031 176.479 176.519 -0.015 0.000 1.040 159 W CA -0.400 56.931 57.345 -0.024 0.000 1.222 159 W CB 0.826 30.264 29.460 -0.038 0.000 1.381 159 W HN 0.783 nan 8.180 nan 0.000 0.483 160 N N 2.091 120.891 118.700 0.166 0.000 2.705 160 N HA -0.238 4.502 4.740 0.000 0.000 0.255 160 N C 0.260 175.803 175.510 0.055 0.000 1.008 160 N CA 1.568 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 -2.759 112.947 115.700 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 60.186 58.200 -0.007 0.000 0.934 161 S CB -1.443 61.757 63.200 -0.000 0.000 0.999 161 S HN 1.631 nan 8.310 nan 0.000 0.582 162 G N -0.439 108.377 108.800 0.027 0.000 2.232 162 G HA2 -0.320 3.640 3.960 0.000 0.000 0.226 162 G HA3 -0.320 3.640 3.960 0.000 0.000 0.226 162 G C 0.907 175.835 174.900 0.047 0.000 0.996 162 G CA 0.759 45.880 45.100 0.035 0.000 0.626 162 G HN 1.590 nan 8.290 nan 0.000 0.509 163 S N -0.839 114.891 115.700 0.049 0.000 2.474 163 S HA 0.329 4.799 4.470 0.000 0.000 0.235 163 S C 0.901 175.532 174.600 0.051 0.000 0.997 163 S CA 1.318 59.544 58.200 0.044 0.000 0.949 163 S CB 0.256 63.481 63.200 0.042 0.000 0.766 163 S HN 1.125 nan 8.310 nan 0.000 0.517 164 L N 0.929 122.202 121.223 0.083 0.000 2.295 164 L HA 0.792 5.132 4.340 0.000 0.000 0.281 164 L C 0.579 177.495 176.870 0.077 0.000 1.018 164 L CA 0.300 55.185 54.840 0.075 0.000 0.841 164 L CB 0.801 42.929 42.059 0.115 0.000 1.218 164 L HN 0.185 nan 8.230 nan 0.000 0.424 165 S N 2.447 118.160 115.700 0.022 0.000 2.665 165 S HA 0.489 4.959 4.470 0.000 0.000 0.240 165 S C 1.117 175.688 174.600 -0.049 0.000 1.081 165 S CA 0.573 58.778 58.200 0.009 0.000 0.887 165 S CB -0.303 62.903 63.200 0.010 0.000 0.805 165 S HN 0.710 nan 8.310 nan 0.000 0.486 166 S N 0.660 116.323 115.700 -0.062 0.000 2.562 166 S HA 0.482 4.952 4.470 0.000 0.000 0.281 166 S C 1.343 175.845 174.600 -0.163 0.000 1.333 166 S CA 0.129 58.273 58.200 -0.094 0.000 1.052 166 S CB -0.490 62.670 63.200 -0.068 0.000 0.884 166 S HN 1.931 nan 8.310 nan 0.000 0.506 167 G N 0.478 109.149 108.800 -0.214 0.000 2.147 167 G HA2 -0.061 3.899 3.960 0.000 0.000 0.244 167 G HA3 -0.061 3.899 3.960 0.000 0.000 0.244 167 G C 0.005 174.621 174.900 -0.474 0.000 1.005 167 G CA 0.218 45.127 45.100 -0.319 0.000 0.713 167 G HN 1.418 nan 8.290 nan 0.000 0.515 168 V N 1.924 121.571 119.914 -0.444 0.000 2.448 168 V HA 0.651 4.771 4.120 0.000 0.000 0.295 168 V C -0.288 175.563 176.094 -0.405 0.000 1.025 168 V CA -1.034 61.022 62.300 -0.406 0.000 0.859 168 V CB 1.735 33.466 31.823 -0.153 0.000 0.988 168 V HN 0.365 nan 8.190 nan 0.000 0.431 169 H N 1.997 120.965 119.070 -0.170 0.000 2.658 169 H HA 0.504 5.060 4.556 0.000 0.000 0.337 169 H C -0.575 174.547 175.328 -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 31.625 29.762 -0.497 0.000 1.508 169 H HN 0.522 nan 8.280 nan 0.000 0.517 170 T N 4.709 119.162 114.554 -0.168 0.000 2.791 170 T HA 0.318 4.668 4.350 0.000 0.000 0.288 170 T C 0.167 174.757 174.700 -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 -2.289 55.760 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 -0.867 176.550 177.300 0.196 0.000 1.195 172 P CA -0.154 63.047 63.100 0.169 0.000 0.768 172 P CB 0.515 32.296 31.700 0.135 0.000 0.838 173 A N 2.773 125.705 122.820 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 19.153 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 4.128 125.318 121.223 -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 0.367 55.012 54.840 -0.326 0.000 0.807 175 L CB 1.066 42.887 42.059 -0.396 0.000 1.192 175 L HN 1.046 nan 8.230 nan 0.000 0.425 176 Q N 4.476 124.137 119.800 -0.232 0.000 2.263 176 Q HA 0.568 4.908 4.340 0.000 0.000 0.262 176 Q C -0.051 175.851 176.000 -0.163 0.000 0.984 176 Q CA 0.229 55.941 55.803 -0.152 0.000 0.813 176 Q CB 1.516 30.195 28.738 -0.100 0.000 1.299 176 Q HN 1.077 nan 8.270 nan 0.000 0.428 177 S N 2.176 117.789 115.700 -0.145 0.000 3.706 177 S HA -0.143 4.327 4.470 0.000 0.000 0.363 177 S C 0.683 175.165 174.600 -0.195 0.000 0.999 177 S CA 2.022 60.138 58.200 -0.141 0.000 1.143 177 S CB -2.754 60.384 63.200 -0.104 0.000 0.902 177 S HN 1.872 nan 8.310 nan 0.000 0.476 178 D N -1.972 118.272 120.400 -0.261 0.000 3.012 178 D HA -0.008 4.632 4.640 0.000 0.000 0.222 178 D C 0.166 176.227 176.300 -0.399 0.000 1.167 178 D CA 1.600 55.358 54.000 -0.403 0.000 0.854 178 D CB -2.058 38.493 40.800 -0.416 0.000 1.107 178 D HN 1.878 nan 8.370 nan 0.000 0.421 179 L N -1.739 119.305 121.223 -0.300 0.000 2.445 179 L HA 0.736 5.076 4.340 0.000 0.000 0.262 179 L C -0.431 176.235 176.870 -0.341 0.000 0.974 179 L CA -1.269 53.452 54.840 -0.198 0.000 0.822 179 L CB 2.127 44.114 42.059 -0.119 0.000 1.339 179 L HN 0.234 nan 8.230 nan 0.000 0.409 180 Y N 0.135 120.235 120.300 -0.333 0.000 2.453 180 Y HA 0.662 5.212 4.550 0.000 0.000 0.326 180 Y C 0.299 175.847 175.900 -0.588 0.000 1.186 180 Y CA -0.359 57.417 58.100 -0.540 0.000 1.200 180 Y CB 2.240 40.171 38.460 -0.882 0.000 1.247 180 Y HN 0.379 nan 8.280 nan 0.000 0.482 181 T N 3.583 118.077 114.554 -0.100 0.000 2.993 181 T HA 0.641 4.991 4.350 0.000 0.000 0.312 181 T C -1.680 173.113 174.700 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 -0.429 120.935 121.223 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 1.660 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 -1.064 173.804 174.600 0.447 0.000 1.094 183 S CA -0.610 57.780 58.200 0.316 0.000 0.931 183 S CB 1.820 65.170 63.200 0.250 0.000 1.093 183 S HN 0.899 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 -0.840 174.017 174.600 0.428 0.000 1.087 184 S CA -0.474 57.972 58.200 0.410 0.000 1.012 184 S CB 1.470 64.934 63.200 0.440 0.000 1.044 184 S HN 0.609 nan 8.310 nan 0.000 0.485 185 S N 2.717 118.562 115.700 0.243 0.000 2.501 185 S HA 0.811 5.281 4.470 0.000 0.000 0.301 185 S C -1.201 173.193 174.600 -0.344 0.000 1.096 185 S CA -0.528 57.697 58.200 0.043 0.000 1.063 185 S CB 1.370 64.688 63.200 0.196 0.000 1.042 185 S HN 0.856 nan 8.310 nan 0.000 0.494 186 V N 4.005 123.559 119.914 -0.599 0.000 2.808 186 V HA 0.732 4.852 4.120 0.000 0.000 0.308 186 V C -1.109 174.655 176.094 -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 -1.653 0.000 1.014 186 V HN 0.991 nan 8.190 nan 0.000 0.425 187 T N 5.995 120.297 114.554 -0.421 0.000 2.841 187 T HA 0.702 5.052 4.350 0.000 0.000 0.285 187 T C -0.611 173.949 174.700 -0.234 0.000 0.991 187 T CA -0.338 61.590 62.100 -0.286 0.000 0.966 187 T CB 1.383 70.132 68.868 -0.199 0.000 0.962 187 T HN 1.105 nan 8.240 nan 0.000 0.438 188 V N 1.304 121.102 119.914 -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 -3.504 58.728 62.300 -0.113 0.000 1.022 188 V CB 1.661 33.429 31.823 -0.091 0.000 1.056 188 V HN 0.462 nan 8.190 nan 0.000 0.436 189 P HA 0.141 nan 4.420 nan 0.000 0.264 189 P C 1.055 178.386 177.300 0.051 0.000 1.193 189 P CA 0.652 63.759 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 1.721 117.455 115.700 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 2.002 176.646 174.600 0.072 0.000 1.020 191 S CA 0.971 59.208 58.200 0.062 0.000 0.965 191 S CB -0.973 62.250 63.200 0.038 0.000 0.798 191 S HN 0.807 nan 8.310 nan 0.000 0.488 192 S N -1.010 114.747 115.700 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 2.972 124.271 121.300 -0.002 0.000 2.632 193 W HA 0.569 5.229 4.660 0.000 0.000 0.328 193 W C -2.443 174.080 176.519 0.007 0.000 1.044 193 W CA -2.178 55.169 57.345 0.004 0.000 1.225 193 W CB 1.766 31.225 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 63.631 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 0.256 115.872 115.700 -0.141 0.000 2.365 195 S HA -0.176 4.294 4.470 0.000 0.000 0.225 195 S C 0.854 175.452 174.600 -0.003 0.000 1.039 195 S CA 0.943 59.109 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 0.297 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 -0.214 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 -0.105 176.181 176.094 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 -0.336 174.335 174.700 -0.049 0.000 1.027 199 T CA -0.484 61.704 62.100 0.146 0.000 0.988 199 T CB 1.548 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 2.425 121.483 119.300 -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 -0.981 0.000 1.969 200 C CB -0.557 26.264 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 40.265 38.487 -0.181 0.000 1.218 201 N HN 0.641 nan 8.380 nan 0.000 0.487 202 V N 1.224 121.014 119.914 -0.206 0.000 2.357 202 V HA 0.754 4.874 4.120 0.000 0.000 0.284 202 V C -0.151 175.863 176.094 -0.134 0.000 1.018 202 V CA -0.831 61.359 62.300 -0.183 0.000 0.841 202 V CB 0.974 32.685 31.823 -0.187 0.000 0.991 202 V HN 0.801 nan 8.190 nan 0.000 0.437 203 A N 3.631 126.379 122.820 -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 -0.476 51.513 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 -2.282 172.980 175.328 -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 31.283 29.762 -0.168 0.000 1.427 204 H HN 0.386 nan 8.280 nan 0.000 0.497 205 P HA -0.202 nan 4.420 nan 0.000 0.216 205 P C 1.419 178.527 177.300 -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 2.146 179.568 177.584 -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 17.290 19.000 -0.457 0.000 0.811 206 A HN 0.380 nan 8.150 nan 0.000 0.451 207 S N -2.592 112.930 115.700 -0.296 0.000 2.540 207 S HA 0.286 4.756 4.470 0.000 0.000 0.218 207 S C 0.589 175.179 174.600 -0.017 0.000 0.977 207 S CA 0.746 58.936 58.200 -0.016 0.000 0.918 207 S CB -0.181 63.151 63.200 0.220 0.000 0.806 207 S HN 0.789 nan 8.310 nan 0.000 0.496 208 S N 1.400 117.057 115.700 -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 -1.544 113.010 114.554 0.000 0.000 2.908 209 T HA 0.756 5.106 4.350 0.000 0.000 0.290 209 T C -0.873 173.823 174.700 -0.007 0.000 1.034 209 T CA -0.893 61.213 62.100 0.010 0.000 1.010 209 T CB 2.567 71.459 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 -1.236 175.334 176.600 -0.051 0.000 0.987 210 K CA -0.804 55.455 56.287 -0.045 0.000 0.844 210 K CB 1.799 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 -0.452 119.420 119.914 -0.070 0.000 2.960 211 V HA 0.681 4.801 4.120 0.000 0.000 0.315 211 V C -1.001 175.038 176.094 -0.091 0.000 1.087 211 V CA -0.731 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 1.688 122.043 120.400 -0.074 0.000 2.342 212 D HA 0.641 5.281 4.640 0.000 0.000 0.243 212 D C -1.032 175.231 176.300 -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 0.674 nan 8.370 nan 0.000 0.468 213 K N 1.396 121.754 120.400 -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 0.025 0.000 0.959 213 K CA -0.635 55.640 56.287 -0.020 0.000 0.855 213 K CB 1.180 33.663 32.500 -0.028 0.000 1.143 213 K HN 0.197 nan 8.250 nan 0.000 0.437 214 K N 5.082 125.522 120.400 0.067 0.000 2.350 214 K HA 0.237 4.557 4.320 0.000 0.000 0.279 214 K C -0.377 176.331 176.600 0.181 0.000 1.027 214 K CA -0.462 55.899 56.287 0.124 0.000 0.969 214 K CB 0.510 33.076 32.500 0.109 0.000 0.954 214 K HN 0.537 nan 8.250 nan 0.000 0.474 215 I N 6.520 127.250 120.570 0.267 0.000 2.307 215 I HA 0.128 4.298 4.170 0.000 0.000 0.289 215 I C 0.081 176.502 176.117 0.506 0.000 1.021 215 I CA -0.598 60.898 61.300 0.327 0.000 1.224 215 I CB 0.500 38.668 38.000 0.280 0.000 1.376 215 I HN 0.367 nan 8.210 nan 0.000 0.470 216 V N 5.953 126.106 119.914 0.398 0.000 2.815 216 V HA 0.729 4.849 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 -2.056 60.439 62.300 0.325 0.000 0.952 216 V CB 1.628 33.528 31.823 0.128 0.000 1.020 216 V HN 0.538 nan 8.190 nan 0.000 0.439 217 P HA 0.182 nan 4.420 nan 0.000 0.267 217 P C -0.359 177.010 177.300 0.114 0.000 1.200 217 P CA -0.172 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 0.451 121.032 120.500 0.136 0.000 2.734 218 R HA 0.229 4.569 4.340 0.000 0.000 0.266 218 R C 1.114 177.443 176.300 0.049 0.000 1.044 218 R CA 0.489 56.643 56.100 0.090 0.000 1.128 218 R CB -0.470 29.881 30.300 0.086 0.000 1.010 218 R HN 0.634 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