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 3fb6_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 3.266 123.178 119.914 -0.003 0.000 2.506 2 V HA -0.155 3.965 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 1.090 63.392 62.300 0.003 0.000 1.150 2 V CB -0.383 31.442 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 0.019 4.359 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 0.784 56.583 55.803 -0.007 0.000 0.845 3 Q CB 0.151 28.898 28.738 0.016 0.000 0.907 3 Q HN 0.500 nan 8.270 nan 0.000 0.439 4 L N 1.249 122.462 121.223 -0.016 0.000 2.372 4 L HA 0.290 4.630 4.340 0.000 0.000 0.274 4 L C -0.911 175.945 176.870 -0.024 0.000 0.988 4 L CA -0.021 54.795 54.840 -0.040 0.000 0.833 4 L CB 1.947 43.970 42.059 -0.061 0.000 1.236 4 L HN -0.020 nan 8.230 nan 0.000 0.410 5 Q N 3.620 123.399 119.800 -0.036 0.000 2.325 5 Q HA 0.571 4.911 4.340 0.000 0.000 0.262 5 Q C -0.974 175.016 176.000 -0.016 0.000 0.968 5 Q CA -0.471 55.321 55.803 -0.019 0.000 0.877 5 Q CB 2.217 30.942 28.738 -0.022 0.000 1.253 5 Q HN 0.517 nan 8.270 nan 0.000 0.448 6 Q N 2.331 122.135 119.800 0.007 0.000 2.365 6 Q HA 0.491 4.831 4.340 0.000 0.000 0.269 6 Q C -2.411 173.602 176.000 0.022 0.000 1.061 6 Q CA -2.166 53.654 55.803 0.027 0.000 0.816 6 Q CB 1.732 30.502 28.738 0.053 0.000 1.325 6 Q HN 0.381 nan 8.270 nan 0.000 0.446 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 0.001 63.104 63.100 0.004 0.000 0.780 7 P CB 0.644 32.350 31.700 0.010 0.000 0.901 8 G N 1.072 109.852 108.800 -0.034 0.000 2.418 8 G HA2 0.176 4.136 3.960 0.000 0.000 0.217 8 G HA3 0.176 4.136 3.960 0.000 0.000 0.217 8 G C 0.330 175.190 174.900 -0.067 0.000 1.158 8 G CA 0.987 46.055 45.100 -0.053 0.000 0.771 8 G HN 0.811 nan 8.290 nan 0.000 0.545 9 A N -1.443 121.331 122.820 -0.077 0.000 2.610 9 A HA 0.715 5.035 4.320 0.000 0.000 0.291 9 A C -1.731 175.812 177.584 -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 20.422 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 -1.946 174.632 176.600 -0.037 0.000 0.896 10 E CA -0.508 55.866 56.400 -0.042 0.000 0.788 10 E CB 2.098 31.779 29.700 -0.031 0.000 1.244 10 E HN 0.559 nan 8.360 nan 0.000 0.408 11 L N 3.090 124.297 121.223 -0.027 0.000 2.282 11 L HA 0.498 4.838 4.340 0.000 0.000 0.288 11 L C -1.194 175.690 176.870 0.023 0.000 1.033 11 L CA -0.601 54.240 54.840 0.002 0.000 0.807 11 L CB 1.420 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 4.896 124.832 119.914 0.037 0.000 2.638 12 V HA 0.450 4.570 4.120 0.000 0.000 0.306 12 V C -0.206 175.919 176.094 0.051 0.000 1.052 12 V CA -1.053 61.265 62.300 0.030 0.000 0.885 12 V CB 1.828 33.655 31.823 0.007 0.000 0.999 12 V HN 0.661 nan 8.190 nan 0.000 0.424 13 K N 5.269 125.695 120.400 0.044 0.000 2.270 13 K HA 0.324 4.644 4.320 0.000 0.000 0.276 13 K C -2.410 174.211 176.600 0.034 0.000 1.023 13 K CA -1.463 54.852 56.287 0.048 0.000 0.955 13 K CB 0.688 33.211 32.500 0.037 0.000 0.975 13 K HN 0.430 nan 8.250 nan 0.000 0.471 14 P HA -0.137 nan 4.420 nan 0.000 0.261 14 P C 0.555 177.865 177.300 0.016 0.000 1.183 14 P CA 0.907 64.024 63.100 0.029 0.000 0.761 14 P CB 0.623 32.342 31.700 0.031 0.000 0.785 15 G N 1.920 110.725 108.800 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 0.048 122.865 122.820 -0.006 0.000 2.249 16 A HA 0.879 5.199 4.320 0.000 0.000 0.281 16 A C 0.814 178.382 177.584 -0.027 0.000 1.127 16 A CA 1.055 53.084 52.037 -0.015 0.000 0.833 16 A CB 0.698 19.693 19.000 -0.008 0.000 1.140 16 A HN 2.019 nan 8.150 nan 0.000 0.502 17 S N -1.764 113.913 115.700 -0.039 0.000 2.634 17 S HA 0.762 5.232 4.470 0.000 0.000 0.296 17 S C -0.829 173.732 174.600 -0.065 0.000 1.104 17 S CA -0.351 57.814 58.200 -0.059 0.000 0.920 17 S CB 1.336 64.496 63.200 -0.067 0.000 1.111 17 S HN 1.932 nan 8.310 nan 0.000 0.493 18 V N 0.309 120.168 119.914 -0.091 0.000 3.087 18 V HA 0.707 4.827 4.120 0.000 0.000 0.306 18 V C -1.686 174.337 176.094 -0.118 0.000 1.187 18 V CA -0.792 61.453 62.300 -0.091 0.000 0.999 18 V CB 2.198 33.967 31.823 -0.089 0.000 1.049 18 V HN 1.110 nan 8.190 nan 0.000 0.431 19 K N 5.706 126.054 120.400 -0.087 0.000 2.425 19 K HA 0.598 4.918 4.320 0.000 0.000 0.259 19 K C -1.226 175.359 176.600 -0.024 0.000 0.978 19 K CA -0.596 55.646 56.287 -0.075 0.000 0.883 19 K CB 1.081 33.549 32.500 -0.054 0.000 1.110 19 K HN 0.718 nan 8.250 nan 0.000 0.436 20 L N 2.766 123.933 121.223 -0.094 0.000 2.375 20 L HA 0.356 4.696 4.340 0.000 0.000 0.271 20 L C 0.379 177.308 176.870 0.099 0.000 1.107 20 L CA -0.560 54.263 54.840 -0.028 0.000 0.806 20 L CB 1.505 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 0.528 116.323 115.700 0.158 0.000 2.600 21 S HA 0.607 5.077 4.470 0.000 0.000 0.300 21 S C -0.832 173.827 174.600 0.099 0.000 1.087 21 S CA -0.830 57.400 58.200 0.051 0.000 0.965 21 S CB 2.000 65.201 63.200 0.001 0.000 1.089 21 S HN 0.736 nan 8.310 nan 0.000 0.496 22 C N 3.572 122.835 119.300 -0.061 0.000 2.660 22 C HA 0.570 5.030 4.460 0.000 0.000 0.336 22 C C -1.220 173.668 174.990 -0.169 0.000 1.058 22 C CA -0.672 58.294 59.018 -0.086 0.000 1.368 22 C CB -0.148 27.492 27.740 -0.166 0.000 1.884 22 C HN 0.891 nan 8.230 nan 0.000 0.454 23 K N 4.447 124.770 120.400 -0.128 0.000 2.262 23 K HA 0.610 4.930 4.320 0.000 0.000 0.282 23 K C 0.111 176.657 176.600 -0.091 0.000 1.066 23 K CA 0.117 56.336 56.287 -0.115 0.000 0.901 23 K CB 1.545 33.998 32.500 -0.078 0.000 1.089 23 K HN 0.798 nan 8.250 nan 0.000 0.476 24 A N 2.159 124.923 122.820 -0.093 0.000 2.312 24 A HA 0.632 4.952 4.320 0.000 0.000 0.328 24 A C 0.092 177.633 177.584 -0.073 0.000 1.158 24 A CA -0.448 51.542 52.037 -0.079 0.000 0.821 24 A CB 0.718 19.668 19.000 -0.083 0.000 1.170 24 A HN 0.794 nan 8.150 nan 0.000 0.490 25 S N 0.424 116.082 115.700 -0.069 0.000 2.806 25 S HA 0.950 5.420 4.470 0.000 0.000 0.306 25 S C 0.317 174.860 174.600 -0.095 0.000 1.167 25 S CA -0.014 58.137 58.200 -0.081 0.000 0.847 25 S CB 0.861 64.019 63.200 -0.071 0.000 1.216 25 S HN 2.746 nan 8.310 nan 0.000 0.532 26 G N -0.315 108.402 108.800 -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 -0.888 173.867 174.900 -0.241 0.000 1.357 26 G CA -0.495 44.491 45.100 -0.190 0.000 0.866 26 G HN 0.992 nan 8.290 nan 0.000 0.548 27 Y N 1.176 121.378 120.300 -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 0.975 115.218 114.554 -0.518 0.000 2.848 28 T HA 0.718 5.068 4.350 0.000 0.000 0.285 28 T C -1.035 173.305 174.700 -0.600 0.000 0.995 28 T CA -0.881 60.954 62.100 -0.442 0.000 0.970 28 T CB 0.829 69.578 68.868 -0.198 0.000 0.976 28 T HN 0.255 nan 8.240 nan 0.000 0.441 29 F N 0.500 120.478 119.950 0.046 0.000 2.579 29 F HA 0.598 5.125 4.527 0.000 0.000 0.324 29 F C 1.858 177.661 175.800 0.005 0.000 1.058 29 F CA -1.459 56.558 58.000 0.028 0.000 0.944 29 F CB 1.793 40.807 39.000 0.024 0.000 1.245 29 F HN 0.643 nan 8.300 nan 0.000 0.477 30 T N -0.765 113.914 114.554 0.209 0.000 2.977 30 T HA -0.110 4.240 4.350 0.000 0.000 0.271 30 T C 1.497 176.235 174.700 0.063 0.000 1.105 30 T CA 1.824 63.979 62.100 0.093 0.000 1.116 30 T CB -0.353 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 0.086 115.865 115.700 0.133 0.000 2.605 31 S HA 0.175 4.645 4.470 0.000 0.000 0.217 31 S C 0.055 174.774 174.600 0.199 0.000 0.958 31 S CA -0.649 57.638 58.200 0.145 0.000 0.919 31 S CB -0.001 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 1.629 122.109 120.400 0.134 0.000 2.345 32 D HA 0.282 4.922 4.640 0.000 0.000 0.247 32 D C -0.976 175.336 176.300 0.019 0.000 1.108 32 D CA 0.190 54.279 54.000 0.149 0.000 0.894 32 D CB 0.506 41.365 40.800 0.098 0.000 1.203 32 D HN 0.389 nan 8.370 nan 0.000 0.430 33 W N 1.289 122.625 121.300 0.060 0.000 2.702 33 W HA 0.483 5.143 4.660 0.000 0.000 0.331 33 W C -0.129 176.411 176.519 0.035 0.000 1.049 33 W CA -0.656 56.705 57.345 0.027 0.000 1.230 33 W CB 0.955 30.432 29.460 0.029 0.000 1.408 33 W HN 0.079 nan 8.180 nan 0.000 0.492 34 I N 4.214 124.857 120.570 0.122 0.000 2.339 34 I HA 0.238 4.408 4.170 0.000 0.000 0.290 34 I C 0.175 176.262 176.117 -0.050 0.000 0.994 34 I CA -0.780 60.532 61.300 0.020 0.000 1.191 34 I CB 0.775 38.745 38.000 -0.051 0.000 1.343 34 I HN 0.331 nan 8.210 nan 0.000 0.458 35 H N 4.216 123.229 119.070 -0.095 0.000 2.567 35 H HA 0.354 4.910 4.556 0.000 0.000 0.345 35 H C -1.445 173.606 175.328 -0.461 0.000 1.169 35 H CA -0.456 55.551 56.048 -0.068 0.000 1.227 35 H CB 1.943 31.745 29.762 0.068 0.000 1.607 35 H HN 0.475 nan 8.280 nan 0.000 0.534 36 W N 0.943 122.199 121.300 -0.074 0.000 2.739 36 W HA 0.461 5.121 4.660 0.000 0.000 0.331 36 W C -0.976 175.500 176.519 -0.073 0.000 1.049 36 W CA -0.484 56.823 57.345 -0.064 0.000 1.234 36 W CB 1.595 31.021 29.460 -0.057 0.000 1.404 36 W HN 0.141 nan 8.180 nan 0.000 0.477 37 V N 3.185 123.260 119.914 0.267 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 60.946 62.300 0.285 0.000 0.893 37 V CB 1.813 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 3.723 124.237 120.400 0.191 0.000 2.182 38 K HA 0.662 4.982 4.320 0.000 0.000 0.262 38 K C -0.840 175.758 176.600 -0.002 0.000 0.957 38 K CA -0.556 55.692 56.287 -0.066 0.000 0.842 38 K CB 1.613 34.052 32.500 -0.102 0.000 1.099 38 K HN 0.773 nan 8.250 nan 0.000 0.438 39 Q N 4.449 124.187 119.800 -0.104 0.000 2.295 39 Q HA 0.249 4.589 4.340 0.000 0.000 0.259 39 Q C -1.256 174.699 176.000 -0.075 0.000 0.966 39 Q CA -0.706 55.101 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 0.350 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 -0.104 0.000 1.127 40 R CB 0.350 30.585 30.300 -0.108 0.000 1.038 40 R HN 0.500 nan 8.270 nan 0.000 0.500 41 P HA -0.120 nan 4.420 nan 0.000 0.262 41 P C 0.436 177.624 177.300 -0.187 0.000 1.182 41 P CA 0.833 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 1.688 110.461 108.800 -0.044 0.000 2.189 42 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 42 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 42 G C 0.174 175.214 174.900 0.234 0.000 0.975 42 G CA 0.333 45.464 45.100 0.051 0.000 0.644 42 G HN 0.773 nan 8.290 nan 0.000 0.537 43 H N -0.549 118.534 119.070 0.022 0.000 2.713 43 H HA 0.573 5.129 4.556 0.000 0.000 0.340 43 H C 1.196 176.542 175.328 0.030 0.000 1.271 43 H CA -0.987 55.077 56.048 0.026 0.000 1.306 43 H CB 1.235 31.014 29.762 0.028 0.000 1.839 43 H HN 0.290 nan 8.280 nan 0.000 0.627 44 G N -0.036 108.862 108.800 0.164 0.000 2.508 44 G HA2 0.362 4.322 3.960 0.000 0.000 0.278 44 G HA3 0.362 4.322 3.960 0.000 0.000 0.278 44 G C -0.602 174.372 174.900 0.123 0.000 1.389 44 G CA -0.685 44.479 45.100 0.106 0.000 1.050 44 G HN 0.326 nan 8.290 nan 0.000 0.522 45 L N 0.049 121.345 121.223 0.122 0.000 2.292 45 L HA 0.426 4.766 4.340 0.000 0.000 0.284 45 L C 0.173 177.166 176.870 0.204 0.000 1.065 45 L CA -0.269 54.674 54.840 0.172 0.000 0.806 45 L CB 1.460 43.627 42.059 0.180 0.000 1.175 45 L HN 0.554 nan 8.230 nan 0.000 0.431 46 E N 2.706 123.039 120.200 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 1.309 31.117 29.700 0.180 0.000 1.147 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 W N 7.134 128.541 121.300 0.177 0.000 2.303 47 W HA 0.123 4.783 4.660 0.000 0.000 0.318 47 W C 0.001 176.646 176.519 0.211 0.000 1.362 47 W CA -0.289 57.174 57.345 0.197 0.000 1.234 47 W CB 0.531 30.113 29.460 0.203 0.000 1.248 47 W HN 0.615 nan 8.180 nan 0.000 0.546 48 I N 4.372 124.701 120.570 -0.401 0.000 2.685 48 I HA 0.368 4.538 4.170 0.000 0.000 0.251 48 I C 1.304 176.945 176.117 -0.793 0.000 1.102 48 I CA 1.164 62.262 61.300 -0.338 0.000 1.442 48 I CB -1.234 36.735 38.000 -0.051 0.000 1.194 48 I HN 0.554 nan 8.210 nan 0.000 0.448 49 G N 0.898 108.932 108.800 -1.277 0.000 2.342 49 G HA2 0.450 4.410 3.960 0.000 0.000 0.297 49 G HA3 0.450 4.410 3.960 0.000 0.000 0.297 49 G C -1.624 172.939 174.900 -0.562 0.000 1.313 49 G CA -0.443 43.942 45.100 -1.191 0.000 0.830 49 G HN 0.230 nan 8.290 nan 0.000 0.506 50 E N -1.316 118.764 120.200 -0.201 0.000 2.433 50 E HA 0.751 5.101 4.350 0.000 0.000 0.278 50 E C -1.674 174.977 176.600 0.085 0.000 0.976 50 E CA -1.017 55.384 56.400 0.001 0.000 0.793 50 E CB 2.909 32.643 29.700 0.056 0.000 1.311 50 E HN 0.758 nan 8.360 nan 0.000 0.460 51 I N 1.867 122.520 120.570 0.138 0.000 2.752 51 I HA 0.445 4.615 4.170 0.000 0.000 0.295 51 I C -1.695 174.306 176.117 -0.194 0.000 1.219 51 I CA -1.074 60.246 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 9.046 129.274 120.570 -0.570 0.000 2.330 52 I HA 0.386 4.556 4.170 0.000 0.000 0.286 52 I C -1.889 173.996 176.117 -0.386 0.000 1.025 52 I CA -2.184 58.565 61.300 -0.918 0.000 1.197 52 I CB 1.711 38.701 38.000 -1.683 0.000 1.358 52 I HN 0.377 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 1.674 64.703 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 -2.766 112.871 115.700 -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 1.101 59.278 58.200 -0.038 0.000 0.972 54 S CB -1.189 61.998 63.200 -0.021 0.000 0.774 54 S HN 0.183 nan 8.310 nan 0.000 0.501 55 Y N 0.813 121.021 120.300 -0.152 0.000 2.526 55 Y HA 0.434 4.984 4.550 0.000 0.000 0.265 55 Y C 1.705 177.552 175.900 -0.089 0.000 1.092 55 Y CA 0.318 58.354 58.100 -0.108 0.000 1.277 55 Y CB 0.674 39.065 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 0.405 175.326 174.900 0.034 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 0.601 121.172 120.500 0.118 0.000 2.441 57 R HA 0.683 5.023 4.340 0.000 0.000 0.284 57 R C 0.180 176.537 176.300 0.095 0.000 1.070 57 R CA 0.392 56.585 56.100 0.155 0.000 1.047 57 R CB 0.662 31.111 30.300 0.248 0.000 1.016 57 R HN 0.724 nan 8.270 nan 0.000 0.477 58 A N 3.955 126.842 122.820 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 1.478 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 0.041 118.654 118.700 -0.146 0.000 2.292 59 N HA 0.663 5.403 4.740 0.000 0.000 0.303 59 N C -1.775 173.521 175.510 -0.356 0.000 1.140 59 N CA -0.034 53.001 53.050 -0.025 0.000 0.788 59 N CB 1.625 40.240 38.487 0.213 0.000 1.361 59 N HN 0.576 nan 8.380 nan 0.000 0.489 60 Y N -0.568 119.825 120.300 0.155 0.000 2.545 60 Y HA 0.288 4.838 4.550 0.000 0.000 0.348 60 Y C 0.536 176.545 175.900 0.182 0.000 1.002 60 Y CA -1.090 57.033 58.100 0.038 0.000 1.039 60 Y CB 1.072 39.536 38.460 0.007 0.000 1.271 60 Y HN 0.393 nan 8.280 nan 0.000 0.467 61 N N 2.035 120.895 118.700 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 0.544 53.836 53.050 0.404 0.000 0.909 61 N CB 0.646 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 2.555 122.906 120.200 0.251 0.000 2.285 62 E HA -0.141 4.209 4.350 0.000 0.000 0.194 62 E C 0.891 177.571 176.600 0.133 0.000 0.997 62 E CA 0.569 57.071 56.400 0.169 0.000 0.845 62 E CB 0.220 30.005 29.700 0.143 0.000 0.782 62 E HN 0.438 nan 8.360 nan 0.000 0.491 63 K N 1.257 121.746 120.400 0.148 0.000 2.439 63 K HA -0.034 4.286 4.320 0.000 0.000 0.197 63 K C 0.392 177.056 176.600 0.106 0.000 1.041 63 K CA 0.381 56.739 56.287 0.118 0.000 0.970 63 K CB -0.039 32.536 32.500 0.125 0.000 0.773 63 K HN 0.153 nan 8.250 nan 0.000 0.479 64 I N -2.070 118.569 120.570 0.114 0.000 2.785 64 I HA 0.397 4.567 4.170 0.000 0.000 0.302 64 I C -1.167 174.993 176.117 0.071 0.000 1.069 64 I CA -1.270 60.086 61.300 0.094 0.000 1.045 64 I CB 1.783 39.849 38.000 0.110 0.000 1.236 64 I HN -0.259 nan 8.210 nan 0.000 0.429 65 Q N 2.955 122.787 119.800 0.054 0.000 2.263 65 Q HA 0.115 4.455 4.340 0.000 0.000 0.289 65 Q C -0.329 175.680 176.000 0.015 0.000 1.061 65 Q CA 0.517 56.338 55.803 0.029 0.000 0.927 65 Q CB 0.259 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 3.033 123.421 120.400 -0.021 0.000 2.336 66 K HA -0.008 4.312 4.320 0.000 0.000 0.290 66 K C 0.082 176.633 176.600 -0.082 0.000 1.067 66 K CA -0.017 56.227 56.287 -0.073 0.000 0.962 66 K CB 0.371 32.771 32.500 -0.166 0.000 1.008 66 K HN 0.351 nan 8.250 nan 0.000 0.467 67 K N 1.796 122.162 120.400 -0.058 0.000 2.367 67 K HA 0.154 4.474 4.320 0.000 0.000 0.195 67 K C 0.150 176.687 176.600 -0.105 0.000 1.060 67 K CA 0.132 56.380 56.287 -0.065 0.000 1.022 67 K CB 1.045 33.530 32.500 -0.025 0.000 0.894 67 K HN 0.589 nan 8.250 nan 0.000 0.540 68 A N 0.869 123.627 122.820 -0.102 0.000 2.320 68 A HA 0.654 4.974 4.320 0.000 0.000 0.334 68 A C -0.611 176.923 177.584 -0.083 0.000 1.147 68 A CA -0.234 51.739 52.037 -0.107 0.000 0.820 68 A CB 1.051 20.000 19.000 -0.084 0.000 1.218 68 A HN 0.010 nan 8.150 nan 0.000 0.482 69 T N 2.092 116.615 114.554 -0.053 0.000 2.949 69 T HA 0.493 4.843 4.350 0.000 0.000 0.300 69 T C -0.718 174.001 174.700 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 3.754 125.064 121.223 0.145 0.000 2.309 70 L HA 0.791 5.131 4.340 0.000 0.000 0.282 70 L C 0.748 177.663 176.870 0.075 0.000 1.036 70 L CA -0.747 54.108 54.840 0.026 0.000 0.806 70 L CB 1.513 43.558 42.059 -0.023 0.000 1.220 70 L HN 0.743 nan 8.230 nan 0.000 0.429 71 T N -0.445 114.173 114.554 0.106 0.000 2.838 71 T HA 0.905 5.255 4.350 0.000 0.000 0.292 71 T C -0.870 173.965 174.700 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 -1.635 176.055 177.584 0.177 0.000 1.050 72 A CA -0.714 51.442 52.037 0.198 0.000 0.694 72 A CB 1.726 20.774 19.000 0.080 0.000 1.277 72 A HN 0.901 nan 8.150 nan 0.000 0.400 73 D N 1.959 122.495 120.400 0.227 0.000 2.441 73 D HA 0.271 4.911 4.640 0.000 0.000 0.231 73 D C 0.635 176.981 176.300 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 42.670 40.800 0.279 0.000 1.062 73 D HN 0.457 nan 8.370 nan 0.000 0.524 74 K N 1.893 122.315 120.400 0.035 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 1.914 58.205 56.287 0.007 0.000 0.931 74 K CB -0.157 32.339 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 1.802 176.409 174.600 0.011 0.000 1.022 75 S CA 1.329 59.534 58.200 0.009 0.000 0.983 75 S CB -0.531 62.675 63.200 0.011 0.000 0.803 75 S HN 0.368 nan 8.310 nan 0.000 0.480 76 S N -0.162 115.555 115.700 0.029 0.000 2.540 76 S HA 0.361 4.831 4.470 0.000 0.000 0.218 76 S C 0.540 175.138 174.600 -0.003 0.000 0.977 76 S CA 0.140 58.355 58.200 0.025 0.000 0.918 76 S CB -0.327 62.913 63.200 0.067 0.000 0.806 76 S HN 0.387 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 61.100 63.200 -0.053 0.000 0.910 77 S HN 0.797 nan 8.310 nan 0.000 0.471 78 T N 1.360 115.862 114.554 -0.086 0.000 2.841 78 T HA 0.723 5.073 4.350 0.000 0.000 0.283 78 T C 0.010 174.497 174.700 -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 70.559 68.868 -0.371 0.000 0.979 78 T HN 0.508 nan 8.240 nan 0.000 0.446 79 A N 2.734 125.328 122.820 -0.376 0.000 2.324 79 A HA 0.903 5.223 4.320 0.000 0.000 0.330 79 A C -1.186 176.238 177.584 -0.266 0.000 1.165 79 A CA -0.609 51.350 52.037 -0.129 0.000 0.813 79 A CB 0.452 19.513 19.000 0.101 0.000 1.197 79 A HN 0.700 nan 8.150 nan 0.000 0.484 80 F N 0.396 120.445 119.950 0.166 0.000 2.563 80 F HA 0.672 5.199 4.527 0.000 0.000 0.316 80 F C 0.034 175.674 175.800 -0.265 0.000 1.076 80 F CA -0.570 57.435 58.000 0.008 0.000 0.921 80 F CB 2.433 41.410 39.000 -0.038 0.000 1.209 80 F HN 0.513 nan 8.300 nan 0.000 0.462 81 M N 3.006 122.366 119.600 -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 -0.404 0.000 0.921 81 M CA -0.766 54.116 55.300 -0.697 0.000 0.918 81 M CB 1.303 32.975 32.600 -1.547 0.000 1.499 81 M HN 0.675 nan 8.290 nan 0.000 0.422 82 Q N 4.719 124.367 119.800 -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 0.743 29.401 28.738 -0.133 0.000 1.195 82 Q HN 0.821 nan 8.270 nan 0.000 0.426 83 L N 3.339 124.427 121.223 -0.225 0.000 2.282 83 L HA 0.574 4.914 4.340 0.000 0.000 0.288 83 L C -0.236 176.549 176.870 -0.141 0.000 1.033 83 L CA -0.664 54.050 54.840 -0.210 0.000 0.807 83 L CB 1.486 43.369 42.059 -0.292 0.000 1.209 83 L HN 0.756 nan 8.230 nan 0.000 0.423 84 S N 0.233 115.867 115.700 -0.109 0.000 2.566 84 S HA 0.537 5.008 4.470 0.000 0.000 0.298 84 S C -0.011 174.555 174.600 -0.056 0.000 1.083 84 S CA -0.736 57.416 58.200 -0.079 0.000 0.978 84 S CB 1.815 64.968 63.200 -0.077 0.000 1.073 84 S HN 0.570 nan 8.310 nan 0.000 0.491 85 S N 0.707 116.382 115.700 -0.042 0.000 3.572 85 S HA -0.118 4.352 4.470 0.000 0.000 0.394 85 S C 0.062 174.653 174.600 -0.015 0.000 0.923 85 S CA 0.262 58.447 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 1.224 122.439 121.223 -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 0.949 43.009 42.059 0.002 0.000 1.124 86 L HN 0.576 nan 8.230 nan 0.000 0.456 87 T N -3.566 111.010 114.554 0.036 0.000 2.864 87 T HA 0.207 4.557 4.350 0.000 0.000 0.289 87 T C 0.888 175.622 174.700 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 -0.109 115.626 115.700 0.058 0.000 2.440 88 S HA -0.141 4.329 4.470 0.000 0.000 0.238 88 S C 1.393 176.033 174.600 0.066 0.000 1.010 88 S CA 0.897 59.136 58.200 0.066 0.000 0.972 88 S CB -0.714 62.524 63.200 0.063 0.000 0.774 88 S HN 0.703 nan 8.310 nan 0.000 0.501 89 E N 1.611 121.849 120.200 0.063 0.000 2.268 89 E HA -0.066 4.284 4.350 0.000 0.000 0.195 89 E C 0.912 177.562 176.600 0.083 0.000 0.995 89 E CA 0.803 57.243 56.400 0.066 0.000 0.836 89 E CB -0.328 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 0.479 120.939 120.400 0.099 0.000 2.349 90 D HA 0.021 4.661 4.640 0.000 0.000 0.215 90 D C 0.029 176.448 176.300 0.198 0.000 1.016 90 D CA 0.156 54.252 54.000 0.159 0.000 0.870 90 D CB 0.283 41.161 40.800 0.130 0.000 0.917 90 D HN -0.117 nan 8.370 nan 0.000 0.524 91 S N 0.722 116.493 115.700 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 64.416 63.200 0.069 0.000 0.884 91 S HN 0.370 nan 8.310 nan 0.000 0.491 92 A N 3.038 125.857 122.820 -0.001 0.000 2.415 92 A HA 0.536 4.856 4.320 0.000 0.000 0.294 92 A C -1.399 176.040 177.584 -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 -1.167 174.626 176.094 -0.502 0.000 1.045 93 V CA 0.081 62.175 62.300 -0.343 0.000 0.938 93 V CB 0.677 32.259 31.823 -0.402 0.000 0.986 93 V HN 0.639 nan 8.190 nan 0.000 0.467 94 Y N 4.351 124.538 120.300 -0.188 0.000 2.345 94 Y HA 0.561 5.111 4.550 0.000 0.000 0.331 94 Y C -0.293 175.596 175.900 -0.019 0.000 0.959 94 Y CA -0.561 57.537 58.100 -0.003 0.000 1.204 94 Y CB 1.109 39.640 38.460 0.118 0.000 1.135 94 Y HN 0.528 nan 8.280 nan 0.000 0.477 95 Y N 2.003 122.479 120.300 0.294 0.000 2.376 95 Y HA 0.532 5.082 4.550 0.000 0.000 0.325 95 Y C 0.511 176.366 175.900 -0.076 0.000 1.199 95 Y CA -1.271 56.935 58.100 0.176 0.000 1.206 95 Y CB 1.093 39.746 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 -0.246 174.426 174.990 -0.531 0.000 1.194 96 C CA -0.861 57.646 59.018 -0.852 0.000 1.779 96 C CB 0.447 27.424 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 -1.049 175.321 176.300 0.116 0.000 0.961 98 R CA -0.216 55.902 56.100 0.030 0.000 0.862 98 R CB 1.263 31.571 30.300 0.013 0.000 1.144 98 R HN 0.817 nan 8.270 nan 0.000 0.447 99 E N 4.072 124.396 120.200 0.206 0.000 2.199 99 E HA 0.217 4.567 4.350 0.000 0.000 0.265 99 E C -0.391 176.263 176.600 0.089 0.000 0.882 99 E CA -0.745 55.697 56.400 0.071 0.000 0.759 99 E CB 1.121 30.880 29.700 0.098 0.000 1.148 99 E HN 0.543 nan 8.360 nan 0.000 0.412 100 R N 2.360 122.824 120.500 -0.061 0.000 2.541 100 R HA 0.123 4.463 4.340 0.000 0.000 0.245 100 R C 0.907 177.220 176.300 0.023 0.000 1.154 100 R CA 0.604 56.723 56.100 0.032 0.000 1.179 100 R CB -0.469 29.826 30.300 -0.008 0.000 1.189 100 R HN 0.857 nan 8.270 nan 0.000 0.526 101 G N 2.039 110.879 108.800 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 0.047 174.871 174.900 -0.126 0.000 0.983 101 G CA 0.659 45.782 45.100 0.039 0.000 0.676 101 G HN 0.518 nan 8.290 nan 0.000 0.528 102 D N -1.410 118.845 120.400 -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 -0.248 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 0.032 108.606 108.800 -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 45.239 45.100 -0.375 0.000 0.621 103 G HN 0.568 nan 8.290 nan 0.000 0.519 104 Y N -1.014 119.044 120.300 -0.404 0.000 2.524 104 Y HA 0.775 5.325 4.550 0.000 0.000 0.344 104 Y C -0.164 175.467 175.900 -0.449 0.000 1.012 104 Y CA -3.174 54.640 58.100 -0.476 0.000 1.068 104 Y CB 0.833 39.166 38.460 -0.212 0.000 1.249 104 Y HN -0.001 nan 8.280 nan 0.000 0.468 105 F N 2.042 122.028 119.950 0.059 0.000 2.462 105 F HA 0.482 5.009 4.527 0.000 0.000 0.354 105 F C 1.321 177.206 175.800 0.142 0.000 1.192 105 F CA -0.289 57.651 58.000 -0.101 0.000 1.173 105 F CB 0.812 39.584 39.000 -0.381 0.000 1.402 105 F HN 0.914 nan 8.300 nan 0.000 0.595 106 A N 2.589 125.582 122.820 0.287 0.000 1.940 106 A HA -0.017 4.303 4.320 0.000 0.000 0.219 106 A C 0.726 178.473 177.584 0.273 0.000 1.176 106 A CA 1.374 53.612 52.037 0.335 0.000 0.631 106 A CB -0.047 19.108 19.000 0.259 0.000 0.814 106 A HN 0.481 nan 8.150 nan 0.000 0.446 107 V N -2.675 117.353 119.914 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 0.466 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 -0.203 57.099 57.345 -0.071 0.000 1.198 108 W CB 1.726 31.087 29.460 -0.163 0.000 1.423 108 W HN 0.873 nan 8.180 nan 0.000 0.532 109 G N 0.178 109.110 108.800 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 -0.102 45.096 45.100 0.163 0.000 0.939 109 G HN 0.713 nan 8.290 nan 0.000 0.513 110 A N -1.102 121.832 122.820 0.191 0.000 2.119 110 A HA 0.514 4.834 4.320 0.000 0.000 0.216 110 A C 1.498 179.217 177.584 0.226 0.000 1.152 110 A CA 1.468 53.623 52.037 0.197 0.000 0.708 110 A CB -0.881 18.174 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 -0.456 174.389 174.900 -0.091 0.000 1.201 111 G CA -0.348 44.666 45.100 -0.143 0.000 0.768 111 G HN 0.615 nan 8.290 nan 0.000 0.629 112 T N 2.213 116.733 114.554 -0.056 0.000 2.770 112 T HA 0.608 4.958 4.350 0.000 0.000 0.283 112 T C 0.476 175.179 174.700 0.006 0.000 0.988 112 T CA -0.089 62.017 62.100 0.009 0.000 0.957 112 T CB 1.360 70.281 68.868 0.089 0.000 0.930 112 T HN 0.750 nan 8.240 nan 0.000 0.443 113 T N 3.676 118.209 114.554 -0.036 0.000 2.737 113 T HA 0.348 4.698 4.350 0.000 0.000 0.296 113 T C 0.217 174.920 174.700 0.006 0.000 0.922 113 T CA -0.354 61.723 62.100 -0.038 0.000 1.079 113 T CB 0.243 69.061 68.868 -0.083 0.000 0.892 113 T HN 0.299 nan 8.240 nan 0.000 0.514 114 V N 4.631 124.597 119.914 0.087 0.000 2.398 114 V HA 0.435 4.555 4.120 0.000 0.000 0.286 114 V C 0.401 176.532 176.094 0.062 0.000 1.026 114 V CA -0.655 61.700 62.300 0.092 0.000 0.868 114 V CB 1.757 33.689 31.823 0.183 0.000 0.982 114 V HN 0.893 nan 8.190 nan 0.000 0.443 115 T N 4.361 118.925 114.554 0.017 0.000 2.786 115 T HA 0.467 4.817 4.350 0.000 0.000 0.283 115 T C -0.367 174.369 174.700 0.060 0.000 0.992 115 T CA -0.365 61.747 62.100 0.020 0.000 0.954 115 T CB 1.537 70.361 68.868 -0.073 0.000 0.934 115 T HN 0.319 nan 8.240 nan 0.000 0.440 116 V N 3.505 123.472 119.914 0.089 0.000 2.318 116 V HA 0.706 4.826 4.120 0.000 0.000 0.271 116 V C 0.174 176.345 176.094 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 32.621 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 0.428 4.898 4.470 0.000 0.000 0.269 117 S C 0.692 175.381 174.600 0.149 0.000 1.153 117 S CA -0.156 58.159 58.200 0.191 0.000 0.835 117 S CB 2.351 65.782 63.200 0.384 0.000 1.122 117 S HN 0.500 nan 8.310 nan 0.000 0.462 118 S N 1.283 117.036 115.700 0.089 0.000 2.501 118 S HA 0.344 4.814 4.470 0.000 0.000 0.220 118 S C 1.010 175.631 174.600 0.036 0.000 0.997 118 S CA 0.391 58.622 58.200 0.052 0.000 0.919 118 S CB -0.248 62.962 63.200 0.018 0.000 0.778 118 S HN 0.986 nan 8.310 nan 0.000 0.523 119 A N 3.161 125.977 122.820 -0.006 0.000 2.492 119 A HA 0.297 4.617 4.320 0.000 0.000 0.236 119 A C 0.667 178.277 177.584 0.044 0.000 1.078 119 A CA -0.080 51.874 52.037 -0.138 0.000 0.773 119 A CB 0.147 18.760 19.000 -0.644 0.000 1.023 119 A HN 0.310 nan 8.150 nan 0.000 0.504 120 K N 0.835 121.243 120.400 0.015 0.000 2.095 120 K HA 0.438 4.758 4.320 0.000 0.000 0.252 120 K C -0.478 176.286 176.600 0.274 0.000 0.977 120 K CA -0.329 56.035 56.287 0.129 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 1.548 116.264 114.554 0.269 0.000 2.926 121 T HA 0.227 4.577 4.350 0.000 0.000 0.307 121 T C -0.459 174.405 174.700 0.273 0.000 1.059 121 T CA 0.193 62.482 62.100 0.316 0.000 1.122 121 T CB 0.258 69.246 68.868 0.200 0.000 0.972 121 T HN 0.586 nan 8.240 nan 0.000 0.545 122 T N 5.076 119.833 114.554 0.339 0.000 3.293 122 T HA 0.369 4.719 4.350 0.000 0.000 0.320 122 T C -2.741 172.071 174.700 0.187 0.000 0.995 122 T CA -0.991 61.246 62.100 0.229 0.000 1.041 122 T CB 1.928 70.909 68.868 0.189 0.000 1.058 122 T HN 0.354 nan 8.240 nan 0.000 0.453 123 P HA 0.268 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 -1.371 61.746 63.100 0.030 0.000 0.784 123 P CB 0.041 31.785 31.700 0.072 0.000 0.923 124 P HA 0.132 nan 4.420 nan 0.000 0.277 124 P C -0.559 176.687 177.300 -0.091 0.000 1.240 124 P CA -0.218 62.859 63.100 -0.039 0.000 0.798 124 P CB 0.706 32.343 31.700 -0.104 0.000 0.979 125 S N 0.681 116.306 115.700 -0.124 0.000 2.429 125 S HA 0.327 4.797 4.470 0.000 0.000 0.302 125 S C -0.032 174.248 174.600 -0.534 0.000 1.115 125 S CA -0.595 57.404 58.200 -0.334 0.000 1.095 125 S CB 0.625 63.617 63.200 -0.346 0.000 0.987 125 S HN 0.193 nan 8.310 nan 0.000 0.474 126 V N 5.167 124.775 119.914 -0.510 0.000 2.350 126 V HA 0.400 4.520 4.120 0.000 0.000 0.276 126 V C -1.150 174.697 176.094 -0.410 0.000 1.028 126 V CA -0.572 61.502 62.300 -0.377 0.000 0.860 126 V CB -0.082 31.621 31.823 -0.200 0.000 0.990 126 V HN 0.739 nan 8.190 nan 0.000 0.453 127 Y N 5.367 125.692 120.300 0.041 0.000 2.446 127 Y HA 0.596 5.146 4.550 0.000 0.000 0.338 127 Y C -2.319 173.621 175.900 0.067 0.000 1.055 127 Y CA -3.255 54.875 58.100 0.050 0.000 1.101 127 Y CB 1.492 39.982 38.460 0.050 0.000 1.221 127 Y HN 0.443 nan 8.280 nan 0.000 0.460 128 P HA 0.318 nan 4.420 nan 0.000 0.274 128 P C -0.986 176.418 177.300 0.173 0.000 1.231 128 P CA -0.286 62.928 63.100 0.190 0.000 0.790 128 P CB 0.794 32.599 31.700 0.176 0.000 0.951 129 L N 1.437 122.753 121.223 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 -0.573 54.332 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 3.464 126.333 122.820 0.081 0.000 2.340 130 A HA 0.934 5.254 4.320 0.000 0.000 0.331 130 A C -2.498 175.135 177.584 0.082 0.000 1.140 130 A CA -1.486 50.602 52.037 0.085 0.000 0.801 130 A CB 0.802 19.940 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 0.591 177.947 177.300 0.094 0.000 1.208 131 P CA 0.304 63.449 63.100 0.074 0.000 0.777 131 P CB 0.552 32.304 31.700 0.086 0.000 0.875 132 G N 0.203 109.041 108.800 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 0.459 nan 8.290 nan 0.000 0.561 133 S N -0.231 115.499 115.700 0.050 0.000 2.442 133 S HA -0.018 4.452 4.470 0.000 0.000 0.236 133 S C 2.211 176.834 174.600 0.037 0.000 1.007 133 S CA 1.518 59.745 58.200 0.045 0.000 0.965 133 S CB -0.246 62.974 63.200 0.033 0.000 0.773 133 S HN 0.864 nan 8.310 nan 0.000 0.504 134 A N 0.062 122.902 122.820 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 1.021 123.863 122.820 0.037 0.000 2.450 135 A HA 0.497 4.817 4.320 0.000 0.000 0.255 135 A C 0.115 177.723 177.584 0.039 0.000 1.096 135 A CA -0.447 51.612 52.037 0.036 0.000 0.778 135 A CB -0.056 18.969 19.000 0.041 0.000 1.031 135 A HN 0.551 nan 8.150 nan 0.000 0.494 136 Q N 1.769 121.588 119.800 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 -0.217 55.605 55.803 0.031 0.000 0.933 136 Q CB 0.865 29.617 28.738 0.022 0.000 1.189 136 Q HN 0.482 nan 8.270 nan 0.000 0.417 137 T N 2.592 117.172 114.554 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 -0.516 61.612 62.100 0.045 0.000 1.074 137 T CB 0.390 69.302 68.868 0.073 0.000 0.984 137 T HN 0.683 nan 8.240 nan 0.000 0.495 138 N N 1.206 119.921 118.700 0.025 0.000 2.818 138 N HA 0.192 4.932 4.740 0.000 0.000 0.312 138 N C 1.560 177.082 175.510 0.020 0.000 1.368 138 N CA -0.031 53.030 53.050 0.018 0.000 0.817 138 N CB -0.049 38.444 38.487 0.010 0.000 1.116 138 N HN 0.727 nan 8.380 nan 0.000 0.519 139 S N -0.741 114.966 115.700 0.013 0.000 2.561 139 S HA 0.164 4.634 4.470 0.000 0.000 0.225 139 S C 0.645 175.251 174.600 0.011 0.000 0.977 139 S CA 0.497 58.705 58.200 0.013 0.000 0.926 139 S CB 0.039 63.243 63.200 0.008 0.000 0.769 139 S HN 0.304 nan 8.310 nan 0.000 0.533 140 M N 1.156 120.758 119.600 0.004 0.000 2.619 140 M HA 0.606 5.086 4.480 0.000 0.000 0.297 140 M C -1.085 175.206 176.300 -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 34.504 32.600 -0.029 0.000 1.741 140 M HN 0.008 nan 8.290 nan 0.000 0.462 141 V N 1.046 120.934 119.914 -0.044 0.000 2.789 141 V HA 0.723 4.843 4.120 0.000 0.000 0.311 141 V C -0.971 175.018 176.094 -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 7.939 122.387 114.554 -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 1.625 122.624 121.223 -0.373 0.000 2.235 143 L HA 1.002 5.342 4.340 0.000 0.000 0.260 143 L C 0.621 177.352 176.870 -0.232 0.000 1.025 143 L CA -1.037 53.586 54.840 -0.362 0.000 0.836 143 L CB 2.136 43.852 42.059 -0.571 0.000 1.395 143 L HN 0.827 nan 8.230 nan 0.000 0.443 144 G N -0.910 107.881 108.800 -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 -0.230 45.012 45.100 0.237 0.000 0.803 144 G HN 0.924 nan 8.290 nan 0.000 0.482 145 C N -1.114 118.427 119.300 0.402 0.000 2.782 145 C HA 0.817 5.277 4.460 0.000 0.000 0.328 145 C C -0.845 174.266 174.990 0.200 0.000 1.145 145 C CA -1.100 58.064 59.018 0.244 0.000 1.358 145 C CB 0.562 28.364 27.740 0.103 0.000 1.841 145 C HN 1.034 nan 8.230 nan 0.000 0.477 146 L N 3.714 125.047 121.223 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 -0.176 54.777 54.840 0.188 0.000 0.805 146 L CB 1.439 43.646 42.059 0.247 0.000 1.193 146 L HN 0.731 nan 8.230 nan 0.000 0.426 147 V N 6.250 126.245 119.914 0.135 0.000 2.304 147 V HA 0.473 4.593 4.120 0.000 0.000 0.278 147 V C -0.190 176.033 176.094 0.215 0.000 1.018 147 V CA -0.654 61.714 62.300 0.114 0.000 0.814 147 V CB 0.706 32.592 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 2.178 34.759 32.500 0.135 0.000 1.293 148 K HN 0.832 nan 8.250 nan 0.000 0.445 149 G N 0.790 109.606 108.800 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 -1.888 118.449 120.300 0.062 0.000 2.528 150 Y HA 0.885 5.435 4.550 0.000 0.000 0.335 150 Y C -0.531 175.539 175.900 0.283 0.000 1.093 150 Y CA -3.429 54.671 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 3.536 123.702 119.950 0.359 0.000 2.669 151 F HA 0.567 5.094 4.527 0.000 0.000 0.315 151 F C -3.085 172.988 175.800 0.454 0.000 1.109 151 F CA -1.818 56.437 58.000 0.424 0.000 1.028 151 F CB 2.134 41.273 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 1.266 32.376 31.700 -0.983 0.000 1.327 153 E N 0.237 120.254 120.200 -0.304 0.000 2.409 153 E HA 0.210 4.560 4.350 0.000 0.000 0.257 153 E C -1.779 174.734 176.600 -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 -1.077 176.145 177.300 -0.130 0.000 1.292 154 P CA -0.579 62.456 63.100 -0.109 0.000 0.861 154 P CB 1.503 33.141 31.700 -0.103 0.000 1.337 155 V N -4.559 115.231 119.914 -0.207 0.000 2.876 155 V HA 0.742 4.863 4.120 0.000 0.000 0.312 155 V C -0.700 175.301 176.094 -0.155 0.000 1.085 155 V CA -0.517 61.632 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 3.148 117.625 114.554 -0.129 0.000 2.792 156 T HA 0.674 5.024 4.350 0.000 0.000 0.280 156 T C -0.476 174.154 174.700 -0.117 0.000 0.990 156 T CA -0.362 61.680 62.100 -0.096 0.000 0.960 156 T CB 1.431 70.253 68.868 -0.076 0.000 0.939 156 T HN 0.751 nan 8.240 nan 0.000 0.439 157 V N 4.405 124.255 119.914 -0.105 0.000 2.417 157 V HA 0.706 4.826 4.120 0.000 0.000 0.291 157 V C 0.456 176.453 176.094 -0.162 0.000 1.024 157 V CA -0.783 61.417 62.300 -0.166 0.000 0.861 157 V CB 1.525 33.270 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 -1.346 173.122 174.700 -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 -0.030 176.480 176.519 -0.015 0.000 1.040 159 W CA -0.400 56.931 57.345 -0.024 0.000 1.222 159 W CB 0.827 30.264 29.460 -0.038 0.000 1.381 159 W HN 0.784 nan 8.180 nan 0.000 0.483 160 N N 2.089 120.889 118.700 0.166 0.000 2.714 160 N HA -0.238 4.502 4.740 0.000 0.000 0.253 160 N C 0.259 175.803 175.510 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 -2.759 112.947 115.700 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 1.989 60.185 58.200 -0.006 0.000 0.934 161 S CB -1.443 61.757 63.200 0.000 0.000 0.999 161 S HN 1.631 nan 8.310 nan 0.000 0.582 162 G N -0.439 108.377 108.800 0.027 0.000 2.232 162 G HA2 -0.320 3.640 3.960 0.000 0.000 0.226 162 G HA3 -0.320 3.640 3.960 0.000 0.000 0.226 162 G C 0.907 175.835 174.900 0.047 0.000 0.996 162 G CA 0.760 45.881 45.100 0.035 0.000 0.626 162 G HN 1.590 nan 8.290 nan 0.000 0.509 163 S N -0.840 114.890 115.700 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 1.319 59.546 58.200 0.044 0.000 0.949 163 S CB 0.255 63.480 63.200 0.042 0.000 0.766 163 S HN 1.127 nan 8.310 nan 0.000 0.517 164 L N 1.483 122.755 121.223 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 1.485 43.613 42.059 0.115 0.000 1.218 164 L HN 0.143 nan 8.230 nan 0.000 0.424 165 S N 1.655 117.368 115.700 0.022 0.000 2.665 165 S HA 0.173 4.643 4.470 0.000 0.000 0.240 165 S C 0.755 175.326 174.600 -0.049 0.000 1.081 165 S CA 0.403 58.609 58.200 0.009 0.000 0.887 165 S CB 0.134 63.340 63.200 0.010 0.000 0.805 165 S HN 0.629 nan 8.310 nan 0.000 0.486 166 S N 0.462 116.125 115.700 -0.062 0.000 2.562 166 S HA 0.448 4.918 4.470 0.000 0.000 0.281 166 S C 1.023 175.525 174.600 -0.162 0.000 1.333 166 S CA 0.864 59.008 58.200 -0.093 0.000 1.052 166 S CB 0.193 63.352 63.200 -0.068 0.000 0.884 166 S HN 1.358 nan 8.310 nan 0.000 0.506 167 G N 2.367 111.039 108.800 -0.214 0.000 2.147 167 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 167 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 167 G C -0.150 174.466 174.900 -0.474 0.000 1.005 167 G CA 0.164 45.073 45.100 -0.319 0.000 0.713 167 G HN 1.016 nan 8.290 nan 0.000 0.515 168 V N 1.924 121.571 119.914 -0.444 0.000 2.448 168 V HA 0.651 4.771 4.120 0.000 0.000 0.295 168 V C -0.289 175.562 176.094 -0.405 0.000 1.025 168 V CA -1.034 61.023 62.300 -0.406 0.000 0.859 168 V CB 1.735 33.467 31.823 -0.153 0.000 0.988 168 V HN 0.365 nan 8.190 nan 0.000 0.431 169 H N 1.996 120.964 119.070 -0.170 0.000 2.658 169 H HA 0.504 5.060 4.556 0.000 0.000 0.337 169 H C -0.575 174.547 175.328 -0.343 0.000 1.009 169 H CA -0.530 55.333 56.048 -0.308 0.000 1.231 169 H CB 2.161 31.624 29.762 -0.498 0.000 1.508 169 H HN 0.522 nan 8.280 nan 0.000 0.517 170 T N 4.712 119.165 114.554 -0.168 0.000 2.791 170 T HA 0.318 4.668 4.350 0.000 0.000 0.288 170 T C 0.168 174.758 174.700 -0.184 0.000 0.999 170 T CA -0.565 61.483 62.100 -0.086 0.000 0.952 170 T CB 0.129 69.019 68.868 0.036 0.000 0.938 170 T HN 0.168 nan 8.240 nan 0.000 0.444 171 F N 3.562 123.580 119.950 0.113 0.000 2.418 171 F HA 0.370 4.897 4.527 0.000 0.000 0.341 171 F C -1.677 174.172 175.800 0.083 0.000 1.120 171 F CA -2.289 55.760 58.000 0.083 0.000 1.232 171 F CB -0.111 38.934 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 -0.867 176.551 177.300 0.196 0.000 1.195 172 P CA -0.154 63.047 63.100 0.169 0.000 0.768 172 P CB 0.514 32.295 31.700 0.135 0.000 0.838 173 A N 2.772 125.703 122.820 0.186 0.000 2.386 173 A HA 0.458 4.778 4.320 0.000 0.000 0.248 173 A C 0.063 177.787 177.584 0.234 0.000 1.082 173 A CA -0.241 51.933 52.037 0.229 0.000 0.789 173 A CB 0.000 19.152 19.000 0.254 0.000 1.025 173 A HN 0.466 nan 8.150 nan 0.000 0.490 174 V N 0.522 120.554 119.914 0.196 0.000 2.555 174 V HA 0.707 4.827 4.120 0.000 0.000 0.302 174 V C -0.502 175.616 176.094 0.040 0.000 1.038 174 V CA -0.962 61.410 62.300 0.119 0.000 0.887 174 V CB 1.187 33.043 31.823 0.054 0.000 0.991 174 V HN 0.868 nan 8.190 nan 0.000 0.434 175 L N 4.124 125.314 121.223 -0.055 0.000 2.264 175 L HA 0.672 5.012 4.340 0.000 0.000 0.289 175 L C -0.240 176.504 176.870 -0.210 0.000 1.044 175 L CA 0.364 55.009 54.840 -0.326 0.000 0.807 175 L CB 1.068 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 0.384 4.724 4.340 0.000 0.000 0.262 176 Q C -0.586 175.316 176.000 -0.163 0.000 0.984 176 Q CA -0.313 55.398 55.803 -0.152 0.000 0.813 176 Q CB 1.460 30.138 28.738 -0.100 0.000 1.299 176 Q HN 0.753 nan 8.270 nan 0.000 0.428 177 S N 3.963 119.576 115.700 -0.145 0.000 3.706 177 S HA -0.150 4.320 4.470 0.000 0.000 0.363 177 S C -0.478 174.004 174.600 -0.196 0.000 0.999 177 S CA 1.134 59.249 58.200 -0.141 0.000 1.143 177 S CB -1.210 61.927 63.200 -0.104 0.000 0.902 177 S HN 1.019 nan 8.310 nan 0.000 0.476 178 D N -1.298 118.945 120.400 -0.261 0.000 3.012 178 D HA -0.194 4.446 4.640 0.000 0.000 0.222 178 D C -0.199 175.862 176.300 -0.399 0.000 1.167 178 D CA 1.636 55.394 54.000 -0.403 0.000 0.854 178 D CB -1.186 39.364 40.800 -0.417 0.000 1.107 178 D HN 0.697 nan 8.370 nan 0.000 0.421 179 L N -0.564 120.479 121.223 -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 53.638 54.840 -0.198 0.000 0.822 179 L CB 1.617 43.605 42.059 -0.119 0.000 1.339 179 L HN -0.202 nan 8.230 nan 0.000 0.409 180 Y N 0.133 120.232 120.300 -0.334 0.000 2.453 180 Y HA 0.662 5.212 4.550 0.000 0.000 0.326 180 Y C 0.299 175.846 175.900 -0.588 0.000 1.186 180 Y CA -0.360 57.415 58.100 -0.541 0.000 1.200 180 Y CB 2.239 40.170 38.460 -0.882 0.000 1.247 180 Y HN 0.379 nan 8.280 nan 0.000 0.482 181 T N 3.585 118.079 114.554 -0.100 0.000 2.993 181 T HA 0.641 4.991 4.350 0.000 0.000 0.312 181 T C -1.679 173.114 174.700 0.154 0.000 1.115 181 T CA -0.718 61.404 62.100 0.036 0.000 1.027 181 T CB 1.237 70.126 68.868 0.036 0.000 1.116 181 T HN 0.506 nan 8.240 nan 0.000 0.464 182 L N -0.424 120.939 121.223 0.234 0.000 2.568 182 L HA 1.014 5.354 4.340 0.000 0.000 0.257 182 L C -0.888 176.126 176.870 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 -0.155 115.721 115.700 0.293 0.000 2.599 183 S HA 0.851 5.321 4.470 0.000 0.000 0.294 183 S C -1.065 173.804 174.600 0.447 0.000 1.094 183 S CA -0.610 57.779 58.200 0.316 0.000 0.931 183 S CB 1.819 65.169 63.200 0.250 0.000 1.093 183 S HN 0.899 nan 8.310 nan 0.000 0.488 184 S N 0.927 116.865 115.700 0.398 0.000 2.513 184 S HA 0.723 5.193 4.470 0.000 0.000 0.299 184 S C -0.841 174.016 174.600 0.428 0.000 1.087 184 S CA -0.474 57.972 58.200 0.410 0.000 1.012 184 S CB 1.471 64.934 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 -1.200 173.194 174.600 -0.344 0.000 1.096 185 S CA -0.528 57.698 58.200 0.043 0.000 1.063 185 S CB 1.369 64.686 63.200 0.196 0.000 1.042 185 S HN 0.856 nan 8.310 nan 0.000 0.494 186 V N 4.009 123.563 119.914 -0.599 0.000 2.808 186 V HA 0.731 4.851 4.120 0.000 0.000 0.308 186 V C -1.109 174.656 176.094 -0.549 0.000 1.099 186 V CA -0.164 61.635 62.300 -0.835 0.000 0.920 186 V CB 2.351 33.182 31.823 -1.652 0.000 1.014 186 V HN 0.991 nan 8.190 nan 0.000 0.425 187 T N 5.997 120.299 114.554 -0.421 0.000 2.841 187 T HA 0.702 5.052 4.350 0.000 0.000 0.285 187 T C -0.609 173.951 174.700 -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 70.131 68.868 -0.199 0.000 0.962 187 T HN 1.104 nan 8.240 nan 0.000 0.438 188 V N 1.304 121.103 119.914 -0.192 0.000 3.102 188 V HA 0.810 4.930 4.120 0.000 0.000 0.312 188 V C -3.128 172.935 176.094 -0.052 0.000 1.135 188 V CA -3.505 58.727 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 0.461 nan 8.190 nan 0.000 0.436 189 P HA 0.141 nan 4.420 nan 0.000 0.264 189 P C 1.054 178.385 177.300 0.051 0.000 1.193 189 P CA 0.651 63.758 63.100 0.012 0.000 0.763 189 P CB 0.841 32.550 31.700 0.016 0.000 0.810 190 S N 1.717 117.450 115.700 0.056 0.000 2.402 190 S HA -0.211 4.259 4.470 0.000 0.000 0.233 190 S C 1.809 176.483 174.600 0.123 0.000 1.030 190 S CA 1.728 59.991 58.200 0.104 0.000 1.003 190 S CB -1.343 61.904 63.200 0.079 0.000 0.813 190 S HN 0.540 nan 8.310 nan 0.000 0.477 191 S N 2.408 118.156 115.700 0.079 0.000 2.406 191 S HA -0.081 4.389 4.470 0.000 0.000 0.228 191 S C 2.002 176.645 174.600 0.072 0.000 1.020 191 S CA 0.968 59.205 58.200 0.062 0.000 0.965 191 S CB -0.971 62.252 63.200 0.038 0.000 0.798 191 S HN 0.806 nan 8.310 nan 0.000 0.488 192 S N -1.010 114.748 115.700 0.095 0.000 2.481 192 S HA 0.064 4.534 4.470 0.000 0.000 0.231 192 S C 0.052 174.757 174.600 0.175 0.000 0.996 192 S CA -0.299 57.964 58.200 0.105 0.000 0.942 192 S CB -0.562 62.693 63.200 0.091 0.000 0.768 192 S HN 0.756 nan 8.310 nan 0.000 0.520 193 W N 2.973 124.272 121.300 -0.002 0.000 2.632 193 W HA 0.569 5.229 4.660 0.000 0.000 0.328 193 W C -2.445 174.078 176.519 0.007 0.000 1.044 193 W CA -2.180 55.167 57.345 0.004 0.000 1.225 193 W CB 1.768 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 1.053 63.630 63.100 -0.871 0.000 0.788 194 P CB 0.207 31.312 31.700 -0.990 0.000 1.072 195 S N 0.257 115.873 115.700 -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 0.944 59.110 58.200 -0.057 0.000 1.033 195 S CB -0.975 62.210 63.200 -0.026 0.000 0.887 195 S HN 0.297 nan 8.310 nan 0.000 0.447 196 E N 1.439 121.669 120.200 0.050 0.000 2.134 196 E HA 0.377 4.728 4.350 0.000 0.000 0.278 196 E C -0.555 176.137 176.600 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 0.137 4.487 4.350 0.000 0.000 0.312 197 T C -0.449 174.389 174.700 0.230 0.000 1.071 197 T CA -0.215 61.994 62.100 0.181 0.000 1.128 197 T CB 0.329 69.271 68.868 0.123 0.000 0.984 197 T HN 0.134 nan 8.240 nan 0.000 0.549 198 V N 5.137 125.231 119.914 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 2.081 34.027 31.823 0.205 0.000 1.001 198 V HN 1.077 nan 8.190 nan 0.000 0.424 199 T N 3.520 118.247 114.554 0.289 0.000 2.893 199 T HA 0.461 4.811 4.350 0.000 0.000 0.293 199 T C -0.335 174.335 174.700 -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 70.457 68.868 0.067 0.000 1.043 199 T HN 0.924 nan 8.240 nan 0.000 0.461 200 C N 2.424 121.482 119.300 -0.403 0.000 2.358 200 C HA 0.823 5.283 4.460 0.000 0.000 0.342 200 C C -0.341 174.348 174.990 -0.502 0.000 1.234 200 C CA -1.077 57.354 59.018 -0.980 0.000 1.969 200 C CB -0.556 26.266 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 -0.458 0.000 2.407 201 N HA 0.584 5.324 4.740 0.000 0.000 0.277 201 N C -1.184 174.172 175.510 -0.257 0.000 0.995 201 N CA -0.493 52.397 53.050 -0.266 0.000 0.903 201 N CB 1.886 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 1.224 121.015 119.914 -0.205 0.000 2.357 202 V HA 0.754 4.874 4.120 0.000 0.000 0.284 202 V C -0.149 175.865 176.094 -0.134 0.000 1.018 202 V CA -0.831 61.359 62.300 -0.183 0.000 0.841 202 V CB 0.973 32.684 31.823 -0.187 0.000 0.991 202 V HN 0.800 nan 8.190 nan 0.000 0.437 203 A N 3.632 126.380 122.820 -0.121 0.000 2.304 203 A HA 0.653 4.973 4.320 0.000 0.000 0.323 203 A C -0.454 177.097 177.584 -0.055 0.000 1.195 203 A CA -0.476 51.513 52.037 -0.080 0.000 0.826 203 A CB 0.521 19.474 19.000 -0.078 0.000 1.184 203 A HN 0.969 nan 8.150 nan 0.000 0.496 204 H N 4.411 123.388 119.070 -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 54.010 56.048 -0.175 0.000 1.339 204 H CB 1.625 31.287 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 2.169 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 -0.269 122.225 122.820 -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 2.445 54.232 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 -2.595 112.927 115.700 -0.297 0.000 2.540 207 S HA 0.287 4.757 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 -0.180 63.152 63.200 0.220 0.000 0.806 207 S HN 0.789 nan 8.310 nan 0.000 0.496 208 S N 1.399 117.056 115.700 -0.071 0.000 3.641 208 S HA -0.133 4.337 4.470 0.000 0.000 0.346 208 S C 0.313 174.903 174.600 -0.017 0.000 1.074 208 S CA 0.994 59.167 58.200 -0.044 0.000 1.026 208 S CB -2.541 60.642 63.200 -0.029 0.000 0.908 208 S HN 1.157 nan 8.310 nan 0.000 0.479 209 T N -1.542 113.012 114.554 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 -1.235 175.334 176.600 -0.051 0.000 0.987 210 K CA -0.804 55.456 56.287 -0.045 0.000 0.844 210 K CB 1.799 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 -0.453 119.419 119.914 -0.070 0.000 2.960 211 V HA 0.681 4.801 4.120 0.000 0.000 0.315 211 V C -1.002 175.037 176.094 -0.091 0.000 1.087 211 V CA -0.731 61.526 62.300 -0.070 0.000 0.982 211 V CB 2.010 33.790 31.823 -0.072 0.000 1.039 211 V HN 0.672 nan 8.190 nan 0.000 0.437 212 D N 1.686 122.041 120.400 -0.074 0.000 2.342 212 D HA 0.640 5.280 4.640 0.000 0.000 0.243 212 D C -1.033 175.230 176.300 -0.062 0.000 1.019 212 D CA -0.408 53.543 54.000 -0.082 0.000 0.864 212 D CB 2.468 43.235 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 -0.939 175.676 176.600 0.026 0.000 0.959 213 K CA -0.635 55.640 56.287 -0.020 0.000 0.855 213 K CB 1.179 33.663 32.500 -0.028 0.000 1.143 213 K HN 0.197 nan 8.250 nan 0.000 0.437 214 K N 4.256 124.696 120.400 0.067 0.000 2.350 214 K HA 0.247 4.567 4.320 0.000 0.000 0.279 214 K C -0.617 176.092 176.600 0.181 0.000 1.027 214 K CA -0.457 55.904 56.287 0.124 0.000 0.969 214 K CB 0.426 32.992 32.500 0.109 0.000 0.954 214 K HN 0.532 nan 8.250 nan 0.000 0.474 215 I N 5.757 126.487 120.570 0.267 0.000 2.307 215 I HA 0.120 4.290 4.170 0.000 0.000 0.289 215 I C -0.283 176.137 176.117 0.506 0.000 1.021 215 I CA -0.508 60.989 61.300 0.327 0.000 1.224 215 I CB 1.096 39.265 38.000 0.280 0.000 1.376 215 I HN 0.282 nan 8.210 nan 0.000 0.470 216 V N 5.027 125.180 119.914 0.398 0.000 2.815 216 V HA 0.780 4.900 4.120 0.000 0.000 0.314 216 V C -2.440 173.865 176.094 0.351 0.000 1.064 216 V CA -2.168 60.327 62.300 0.325 0.000 0.952 216 V CB 1.544 33.443 31.823 0.128 0.000 1.020 216 V HN 0.555 nan 8.190 nan 0.000 0.439 217 P HA 0.182 nan 4.420 nan 0.000 0.267 217 P C -0.358 177.011 177.300 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 0.042 4.382 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 55.946 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