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 3kip_1_H DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.898 176.870 0.047 0.000 1.165 0 L CA 0.000 54.851 54.840 0.018 0.000 0.813 0 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 1 V N 4.866 124.827 119.914 0.078 0.000 2.529 1 V HA 0.127 4.247 4.120 0.000 0.000 0.292 1 V C 0.948 177.072 176.094 0.050 0.000 1.028 1 V CA 0.293 62.649 62.300 0.093 0.000 1.074 1 V CB 1.134 33.041 31.823 0.141 0.000 0.958 1 V HN 0.781 nan 8.190 nan 0.000 0.481 2 K N 2.423 122.856 120.400 0.055 0.000 2.399 2 K HA 0.206 4.526 4.320 0.000 0.000 0.196 2 K C 0.507 177.134 176.600 0.045 0.000 1.103 2 K CA -0.020 56.291 56.287 0.039 0.000 0.986 2 K CB 0.510 33.029 32.500 0.031 0.000 0.952 2 K HN 0.452 nan 8.250 nan 0.000 0.541 3 K N 1.524 121.962 120.400 0.063 0.000 2.483 3 K HA 0.295 4.615 4.320 0.000 0.000 0.256 3 K C -1.574 175.082 176.600 0.093 0.000 0.961 3 K CA -0.430 55.896 56.287 0.065 0.000 0.873 3 K CB 1.459 33.993 32.500 0.056 0.000 1.107 3 K HN -0.236 nan 8.250 nan 0.000 0.432 4 V N 5.273 125.240 119.914 0.089 0.000 2.555 4 V HA 0.483 4.603 4.120 0.000 0.000 0.302 4 V C -1.073 175.089 176.094 0.113 0.000 1.038 4 V CA -1.040 61.337 62.300 0.128 0.000 0.887 4 V CB 1.557 33.445 31.823 0.108 0.000 0.991 4 V HN 0.674 nan 8.190 nan 0.000 0.434 5 L N 5.805 127.106 121.223 0.131 0.000 2.305 5 L HA 0.654 4.994 4.340 0.000 0.000 0.284 5 L C -0.852 176.095 176.870 0.129 0.000 1.013 5 L CA -0.316 54.587 54.840 0.105 0.000 0.819 5 L CB 1.366 43.468 42.059 0.072 0.000 1.227 5 L HN 0.603 nan 8.230 nan 0.000 0.417 6 L N 6.680 127.973 121.223 0.117 0.000 2.290 6 L HA 0.525 4.865 4.340 0.000 0.000 0.284 6 L C -0.702 176.248 176.870 0.134 0.000 1.078 6 L CA 0.389 55.302 54.840 0.122 0.000 0.815 6 L CB 0.409 42.508 42.059 0.067 0.000 1.162 6 L HN 0.573 nan 8.230 nan 0.000 0.435 7 I N 4.983 125.644 120.570 0.151 0.000 2.433 7 I HA 0.372 4.542 4.170 0.000 0.000 0.292 7 I C -0.582 175.616 176.117 0.136 0.000 1.001 7 I CA -0.604 60.803 61.300 0.177 0.000 1.119 7 I CB 1.727 39.834 38.000 0.178 0.000 1.289 7 I HN 0.622 nan 8.210 nan 0.000 0.438 8 N N 2.988 121.738 118.700 0.084 0.000 2.342 8 N HA 0.560 5.300 4.740 0.000 0.000 0.293 8 N C 0.056 175.575 175.510 0.014 0.000 1.026 8 N CA -0.385 52.696 53.050 0.051 0.000 0.857 8 N CB 2.118 40.608 38.487 0.005 0.000 1.256 8 N HN 0.727 nan 8.380 nan 0.000 0.484 9 G N 1.031 109.839 108.800 0.012 0.000 2.509 9 G HA2 0.358 4.318 3.960 0.000 0.000 0.269 9 G HA3 0.358 4.318 3.960 0.000 0.000 0.269 9 G C -2.438 172.395 174.900 -0.112 0.000 1.416 9 G CA -1.027 44.061 45.100 -0.020 0.000 1.052 9 G HN 0.320 nan 8.290 nan 0.000 0.542 10 P HA 0.015 nan 4.420 nan 0.000 0.265 10 P C -0.033 177.173 177.300 -0.157 0.000 1.187 10 P CA 0.337 63.286 63.100 -0.252 0.000 0.766 10 P CB 0.682 32.082 31.700 -0.501 0.000 0.820 11 N N -0.008 118.631 118.700 -0.103 0.000 2.921 11 N HA -0.175 4.565 4.740 0.000 0.000 0.205 11 N C 1.134 176.620 175.510 -0.040 0.000 0.945 11 N CA 1.165 54.177 53.050 -0.062 0.000 1.048 11 N CB -1.761 36.694 38.487 -0.054 0.000 0.981 11 N HN 0.338 nan 8.380 nan 0.000 0.590 12 L N 2.309 123.507 121.223 -0.042 0.000 2.265 12 L HA -0.113 4.227 4.340 0.000 0.000 0.215 12 L C 2.106 178.957 176.870 -0.032 0.000 1.117 12 L CA 1.559 56.388 54.840 -0.018 0.000 0.782 12 L CB -0.461 41.596 42.059 -0.004 0.000 0.914 12 L HN 0.370 nan 8.230 nan 0.000 0.441 13 N N 0.684 119.354 118.700 -0.051 0.000 2.430 13 N HA -0.207 4.533 4.740 0.000 0.000 0.186 13 N C 1.453 176.943 175.510 -0.034 0.000 1.032 13 N CA 1.309 54.330 53.050 -0.050 0.000 0.893 13 N CB -0.436 38.017 38.487 -0.057 0.000 0.957 13 N HN 0.420 nan 8.380 nan 0.000 0.442 14 L N 0.946 122.154 121.223 -0.025 0.000 2.592 14 L HA 0.244 4.584 4.340 0.000 0.000 0.227 14 L C 0.824 177.687 176.870 -0.012 0.000 1.127 14 L CA -0.307 54.522 54.840 -0.019 0.000 0.884 14 L CB -0.199 41.850 42.059 -0.015 0.000 1.065 14 L HN 0.191 nan 8.230 nan 0.000 0.457 15 L N -1.131 120.089 121.223 -0.005 0.000 2.380 15 L HA 0.592 4.932 4.340 0.000 0.000 0.273 15 L C 0.137 177.002 176.870 -0.008 0.000 1.138 15 L CA -0.126 54.717 54.840 0.005 0.000 0.832 15 L CB 0.705 42.783 42.059 0.032 0.000 1.124 15 L HN -0.012 nan 8.230 nan 0.000 0.454 16 G N 1.681 110.473 108.800 -0.014 0.000 3.302 16 G HA2 0.383 4.343 3.960 0.000 0.000 0.338 16 G HA3 0.383 4.343 3.960 0.000 0.000 0.338 16 G C 0.613 175.485 174.900 -0.047 0.000 1.405 16 G CA -0.030 45.058 45.100 -0.021 0.000 1.090 16 G HN 0.836 nan 8.290 nan 0.000 0.482 17 T N -0.872 113.658 114.554 -0.040 0.000 3.100 17 T HA 0.191 4.541 4.350 0.000 0.000 0.253 17 T C 1.242 175.907 174.700 -0.059 0.000 1.118 17 T CA 0.046 62.118 62.100 -0.047 0.000 1.058 17 T CB 0.677 69.525 68.868 -0.032 0.000 0.953 17 T HN 0.357 nan 8.240 nan 0.000 0.515 24 G N 0.589 109.452 108.800 0.105 0.000 2.471 24 G HA2 0.362 4.322 3.960 0.000 0.000 0.332 24 G HA3 0.362 4.322 3.960 0.000 0.000 0.332 24 G C 0.679 175.568 174.900 -0.018 0.000 1.176 24 G CA -0.126 45.001 45.100 0.046 0.000 0.949 24 G HN 0.372 nan 8.290 nan 0.000 0.488 25 T N -1.813 112.724 114.554 -0.029 0.000 3.427 25 T HA 0.010 4.360 4.350 0.000 0.000 0.256 25 T C 0.823 175.517 174.700 -0.010 0.000 1.172 25 T CA 0.327 62.406 62.100 -0.035 0.000 1.018 25 T CB -0.773 68.073 68.868 -0.037 0.000 0.981 25 T HN 0.261 nan 8.240 nan 0.000 0.555 26 T N 3.539 118.100 114.554 0.012 0.000 2.769 26 T HA 0.354 4.704 4.350 0.000 0.000 0.293 26 T C 0.663 175.371 174.700 0.013 0.000 0.931 26 T CA -0.252 61.861 62.100 0.022 0.000 1.139 26 T CB 0.608 69.507 68.868 0.050 0.000 0.881 26 T HN 0.668 nan 8.240 nan 0.000 0.532 27 S N 3.546 119.245 115.700 -0.002 0.000 2.730 27 S HA 0.388 4.858 4.470 0.000 0.000 0.284 27 S C 1.296 175.879 174.600 -0.028 0.000 1.153 27 S CA -0.961 57.231 58.200 -0.014 0.000 0.995 27 S CB 0.730 63.917 63.200 -0.021 0.000 1.058 27 S HN 0.418 nan 8.310 nan 0.000 0.552 28 L N 1.863 123.062 121.223 -0.040 0.000 2.017 28 L HA 0.012 4.352 4.340 0.000 0.000 0.208 28 L C 2.681 179.503 176.870 -0.080 0.000 1.073 28 L CA 2.430 57.228 54.840 -0.070 0.000 0.745 28 L CB -1.542 40.475 42.059 -0.069 0.000 0.894 28 L HN 0.939 nan 8.230 nan 0.000 0.432 29 S N -0.698 114.968 115.700 -0.056 0.000 2.374 29 S HA -0.241 4.229 4.470 0.000 0.000 0.227 29 S C 1.660 176.232 174.600 -0.047 0.000 1.037 29 S CA 1.663 59.834 58.200 -0.048 0.000 1.024 29 S CB -0.454 62.725 63.200 -0.034 0.000 0.861 29 S HN 0.622 nan 8.310 nan 0.000 0.456 30 D N 1.235 121.612 120.400 -0.039 0.000 2.088 30 D HA -0.102 4.538 4.640 0.000 0.000 0.191 30 D C 1.952 178.224 176.300 -0.048 0.000 0.992 30 D CA 1.416 55.400 54.000 -0.028 0.000 0.831 30 D CB -0.666 40.128 40.800 -0.010 0.000 0.973 30 D HN 0.431 nan 8.370 nan 0.000 0.447 31 I N 1.026 121.545 120.570 -0.084 0.000 2.145 31 I HA -0.304 3.866 4.170 0.000 0.000 0.244 31 I C 2.361 178.377 176.117 -0.169 0.000 1.075 31 I CA 1.413 62.617 61.300 -0.159 0.000 1.332 31 I CB -0.332 37.473 38.000 -0.325 0.000 1.033 31 I HN 0.067 nan 8.210 nan 0.000 0.410 32 E N 0.101 120.207 120.200 -0.156 0.000 2.051 32 E HA -0.257 4.093 4.350 0.000 0.000 0.192 32 E C 2.290 178.856 176.600 -0.057 0.000 0.991 32 E CA 1.049 57.383 56.400 -0.110 0.000 0.799 32 E CB -0.042 29.608 29.700 -0.084 0.000 0.748 32 E HN 0.408 nan 8.360 nan 0.000 0.449 33 Q N -0.056 119.718 119.800 -0.043 0.000 2.096 33 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 33 Q C 2.131 178.125 176.000 -0.010 0.000 0.982 33 Q CA 1.553 57.343 55.803 -0.020 0.000 0.850 33 Q CB -0.437 28.292 28.738 -0.015 0.000 0.901 33 Q HN 0.280 nan 8.270 nan 0.000 0.422 34 A N 0.770 123.584 122.820 -0.010 0.000 1.898 34 A HA -0.047 4.273 4.320 0.000 0.000 0.216 34 A C 2.317 179.910 177.584 0.016 0.000 1.181 34 A CA 1.857 53.901 52.037 0.011 0.000 0.620 34 A CB -0.741 18.274 19.000 0.025 0.000 0.819 34 A HN 0.358 nan 8.150 nan 0.000 0.442 35 A N 0.290 123.111 122.820 0.000 0.000 1.859 35 A HA -0.172 4.148 4.320 0.000 0.000 0.217 35 A C 2.088 179.680 177.584 0.013 0.000 1.198 35 A CA 1.755 53.797 52.037 0.009 0.000 0.629 35 A CB -0.843 18.149 19.000 -0.013 0.000 0.830 35 A HN 0.484 nan 8.150 nan 0.000 0.446 36 I N -0.115 120.458 120.570 0.006 0.000 2.113 36 I HA -0.324 3.846 4.170 0.000 0.000 0.242 36 I C 2.506 178.631 176.117 0.013 0.000 1.064 36 I CA 1.872 63.178 61.300 0.011 0.000 1.320 36 I CB -0.413 37.591 38.000 0.007 0.000 1.028 36 I HN 0.326 nan 8.210 nan 0.000 0.406 37 E N 0.197 120.405 120.200 0.013 0.000 2.153 37 E HA -0.271 4.079 4.350 0.000 0.000 0.194 37 E C 2.050 178.662 176.600 0.020 0.000 0.988 37 E CA 0.984 57.393 56.400 0.015 0.000 0.811 37 E CB -0.370 29.339 29.700 0.015 0.000 0.746 37 E HN 0.593 nan 8.360 nan 0.000 0.466 38 Q N 0.321 120.136 119.800 0.024 0.000 2.045 38 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 38 Q C 2.079 178.092 176.000 0.022 0.000 0.991 38 Q CA 2.028 57.848 55.803 0.029 0.000 0.851 38 Q CB -0.092 28.668 28.738 0.035 0.000 0.911 38 Q HN 0.260 nan 8.270 nan 0.000 0.418 39 A N 0.741 123.573 122.820 0.019 0.000 1.841 39 A HA -0.206 4.114 4.320 0.000 0.000 0.214 39 A C 1.934 179.526 177.584 0.014 0.000 1.195 39 A CA 1.649 53.695 52.037 0.015 0.000 0.611 39 A CB -0.516 18.495 19.000 0.017 0.000 0.835 39 A HN 0.322 nan 8.150 nan 0.000 0.443 40 K N -0.600 119.809 120.400 0.014 0.000 2.071 40 K HA -0.199 4.121 4.320 0.000 0.000 0.217 40 K C 1.666 178.273 176.600 0.012 0.000 1.054 40 K CA 1.684 57.978 56.287 0.013 0.000 0.937 40 K CB -0.433 32.074 32.500 0.012 0.000 0.719 40 K HN 0.306 nan 8.250 nan 0.000 0.454 41 L N 1.284 122.515 121.223 0.013 0.000 2.353 41 L HA -0.166 4.174 4.340 0.000 0.000 0.220 41 L C 1.804 178.681 176.870 0.011 0.000 1.133 41 L CA 1.583 56.431 54.840 0.013 0.000 0.798 41 L CB -0.855 41.213 42.059 0.016 0.000 0.922 41 L HN 0.194 nan 8.230 nan 0.000 0.445 42 K N 0.068 120.474 120.400 0.010 0.000 2.288 42 K HA -0.116 4.204 4.320 0.000 0.000 0.201 42 K C 0.798 177.402 176.600 0.006 0.000 1.048 42 K CA 0.326 56.617 56.287 0.007 0.000 0.956 42 K CB -0.602 31.900 32.500 0.003 0.000 0.746 42 K HN 0.294 nan 8.250 nan 0.000 0.461 43 N N 2.158 120.862 118.700 0.007 0.000 2.725 43 N HA -0.194 4.546 4.740 0.000 0.000 0.251 43 N C -1.020 174.493 175.510 0.006 0.000 1.031 43 N CA 0.895 53.949 53.050 0.007 0.000 0.720 43 N CB -1.572 36.919 38.487 0.006 0.000 0.930 43 N HN 0.428 nan 8.380 nan 0.000 0.543 44 N N -0.672 118.032 118.700 0.006 0.000 2.547 44 N HA 0.201 4.941 4.740 0.000 0.000 0.285 44 N C -1.053 174.462 175.510 0.008 0.000 1.600 44 N CA 0.074 53.127 53.050 0.006 0.000 0.872 44 N CB -0.291 38.198 38.487 0.003 0.000 1.412 44 N HN 0.234 nan 8.380 nan 0.000 0.489 45 D N -0.300 120.105 120.400 0.009 0.000 2.735 45 D HA -0.162 4.478 4.640 0.000 0.000 0.235 45 D C -0.830 175.478 176.300 0.014 0.000 1.175 45 D CA 0.995 55.002 54.000 0.012 0.000 0.683 45 D CB -1.419 39.388 40.800 0.012 0.000 1.008 45 D HN 0.448 nan 8.370 nan 0.000 0.416 46 S N 0.387 116.095 115.700 0.013 0.000 2.646 46 S HA 0.586 5.056 4.470 0.000 0.000 0.276 46 S C 0.250 174.862 174.600 0.019 0.000 1.222 46 S CA -0.837 57.373 58.200 0.016 0.000 1.014 46 S CB 2.518 65.724 63.200 0.011 0.000 0.991 46 S HN 0.404 nan 8.310 nan 0.000 0.533 47 E N 0.290 120.505 120.200 0.025 0.000 2.356 47 E HA 0.529 4.879 4.350 0.000 0.000 0.275 47 E C -2.044 174.576 176.600 0.034 0.000 0.904 47 E CA -0.627 55.788 56.400 0.026 0.000 0.757 47 E CB 1.604 31.320 29.700 0.027 0.000 1.232 47 E HN 0.352 nan 8.360 nan 0.000 0.442 48 V N 4.824 124.758 119.914 0.033 0.000 2.350 48 V HA 0.292 4.412 4.120 0.000 0.000 0.285 48 V C -0.246 175.872 176.094 0.041 0.000 1.014 48 V CA -0.794 61.531 62.300 0.042 0.000 0.831 48 V CB 1.248 33.093 31.823 0.037 0.000 1.000 48 V HN 0.660 nan 8.190 nan 0.000 0.433 49 L N 5.735 126.988 121.223 0.050 0.000 2.375 49 L HA 0.607 4.947 4.340 0.000 0.000 0.271 49 L C 0.005 176.915 176.870 0.067 0.000 1.107 49 L CA 0.161 55.031 54.840 0.051 0.000 0.806 49 L CB 1.850 43.938 42.059 0.048 0.000 1.146 49 L HN 0.597 nan 8.230 nan 0.000 0.447 50 V N 1.018 120.978 119.914 0.077 0.000 2.735 50 V HA 0.706 4.827 4.120 0.000 0.000 0.310 50 V C -1.170 175.035 176.094 0.185 0.000 1.061 50 V CA -0.802 61.553 62.300 0.092 0.000 0.913 50 V CB 2.024 33.865 31.823 0.030 0.000 1.005 50 V HN 0.622 nan 8.190 nan 0.000 0.428 51 F N 2.939 122.888 119.950 -0.002 0.000 2.628 51 F HA 0.736 5.263 4.527 0.000 0.000 0.309 51 F C -1.050 174.755 175.800 0.009 0.000 1.108 51 F CA -0.147 57.855 58.000 0.004 0.000 0.971 51 F CB 2.047 41.053 39.000 0.010 0.000 1.279 51 F HN 0.880 nan 8.300 nan 0.000 0.441 52 Q N 3.896 123.265 119.800 -0.718 0.000 2.389 52 Q HA 0.680 5.020 4.340 0.000 0.000 0.277 52 Q C -1.935 173.531 176.000 -0.889 0.000 1.082 52 Q CA -0.380 55.065 55.803 -0.596 0.000 0.810 52 Q CB 2.489 31.065 28.738 -0.270 0.000 1.374 52 Q HN 0.880 nan 8.270 nan 0.000 0.422 53 S N 1.714 117.131 115.700 -0.472 0.000 2.588 53 S HA 0.494 4.964 4.470 0.000 0.000 0.269 53 S C -0.642 173.935 174.600 -0.039 0.000 1.157 53 S CA -0.448 57.623 58.200 -0.216 0.000 0.824 53 S CB 1.040 64.226 63.200 -0.024 0.000 1.126 53 S HN 0.710 nan 8.310 nan 0.000 0.464 54 N N 0.634 119.340 118.700 0.010 0.000 2.282 54 N HA 0.130 4.870 4.740 0.000 0.000 0.185 54 N C -0.335 175.237 175.510 0.104 0.000 1.099 54 N CA 0.363 53.416 53.050 0.006 0.000 0.878 54 N CB 0.370 38.839 38.487 -0.029 0.000 0.993 54 N HN 0.507 nan 8.380 nan 0.000 0.481 55 T N 1.446 116.019 114.554 0.031 0.000 2.737 55 T HA 0.060 4.410 4.350 0.000 0.000 0.296 55 T C 1.316 176.002 174.700 -0.022 0.000 0.922 55 T CA -0.146 61.854 62.100 -0.166 0.000 1.079 55 T CB 1.990 70.339 68.868 -0.866 0.000 0.892 55 T HN 0.147 nan 8.240 nan 0.000 0.514 56 E N 3.480 123.611 120.200 -0.115 0.000 2.068 56 E HA -0.247 4.103 4.350 0.000 0.000 0.207 56 E C 2.359 178.866 176.600 -0.156 0.000 1.032 56 E CA 1.802 57.999 56.400 -0.338 0.000 0.839 56 E CB -0.382 28.940 29.700 -0.630 0.000 0.758 56 E HN 0.857 nan 8.360 nan 0.000 0.457 57 G N 0.017 108.709 108.800 -0.180 0.000 2.469 57 G HA2 -0.258 3.703 3.960 0.000 0.000 0.220 57 G HA3 -0.258 3.703 3.960 0.000 0.000 0.220 57 G C 1.259 176.262 174.900 0.172 0.000 1.136 57 G CA 0.946 46.014 45.100 -0.053 0.000 0.759 57 G HN 0.212 nan 8.290 nan 0.000 0.562 58 F N 1.114 121.069 119.950 0.008 0.000 2.146 58 F HA 0.096 4.623 4.527 0.000 0.000 0.298 58 F C 2.762 178.602 175.800 0.065 0.000 1.096 58 F CA -0.235 57.808 58.000 0.070 0.000 1.275 58 F CB -0.938 38.182 39.000 0.199 0.000 1.008 58 F HN 0.114 nan 8.300 nan 0.000 0.480 59 I N -0.253 120.526 120.570 0.349 0.000 2.208 59 I HA -0.310 3.860 4.170 0.000 0.000 0.245 59 I C 2.400 178.505 176.117 -0.020 0.000 1.097 59 I CA 1.457 62.906 61.300 0.247 0.000 1.363 59 I CB -0.671 37.473 38.000 0.240 0.000 1.051 59 I HN 0.079 nan 8.210 nan 0.000 0.413 60 I N 0.833 121.357 120.570 -0.078 0.000 2.202 60 I HA -0.289 3.881 4.170 0.000 0.000 0.242 60 I C 2.227 178.069 176.117 -0.459 0.000 1.091 60 I CA 1.367 62.524 61.300 -0.237 0.000 1.368 60 I CB -0.529 37.331 38.000 -0.232 0.000 1.058 60 I HN 0.196 nan 8.210 nan 0.000 0.410 61 D N 0.652 120.845 120.400 -0.345 0.000 2.133 61 D HA -0.262 4.378 4.640 0.000 0.000 0.192 61 D C 2.202 178.324 176.300 -0.298 0.000 1.001 61 D CA 1.442 55.247 54.000 -0.325 0.000 0.844 61 D CB -0.343 40.360 40.800 -0.161 0.000 0.944 61 D HN 0.115 nan 8.370 nan 0.000 0.447 62 R N 0.689 120.970 120.500 -0.365 0.000 2.096 62 R HA 0.002 4.342 4.340 0.000 0.000 0.235 62 R C 2.330 178.471 176.300 -0.266 0.000 1.127 62 R CA 0.772 56.574 56.100 -0.496 0.000 0.968 62 R CB -0.682 28.992 30.300 -1.043 0.000 0.861 62 R HN 0.240 nan 8.270 nan 0.000 0.440 63 I N -0.568 119.893 120.570 -0.182 0.000 2.226 63 I HA -0.301 3.869 4.170 0.000 0.000 0.245 63 I C 1.997 178.155 176.117 0.068 0.000 1.100 63 I CA 1.633 62.901 61.300 -0.054 0.000 1.374 63 I CB -0.481 37.501 38.000 -0.030 0.000 1.057 63 I HN 0.366 nan 8.210 nan 0.000 0.413 64 H N 0.055 119.067 119.070 -0.096 0.000 2.267 64 H HA -0.232 4.324 4.556 0.000 0.000 0.297 64 H C 2.244 177.527 175.328 -0.075 0.000 1.080 64 H CA 1.197 57.200 56.048 -0.074 0.000 1.278 64 H CB -0.079 29.646 29.762 -0.063 0.000 1.365 64 H HN 0.182 nan 8.280 nan 0.000 0.489 65 E N 1.136 121.354 120.200 0.030 0.000 2.108 65 E HA -0.251 4.099 4.350 0.000 0.000 0.203 65 E C 2.381 178.963 176.600 -0.029 0.000 1.022 65 E CA 1.429 57.809 56.400 -0.033 0.000 0.823 65 E CB -0.501 29.137 29.700 -0.103 0.000 0.744 65 E HN 0.470 nan 8.360 nan 0.000 0.456 66 A N 0.297 123.094 122.820 -0.038 0.000 1.917 66 A HA -0.295 4.025 4.320 0.000 0.000 0.219 66 A C 2.134 179.716 177.584 -0.003 0.000 1.182 66 A CA 2.423 54.447 52.037 -0.022 0.000 0.633 66 A CB -0.607 18.379 19.000 -0.024 0.000 0.819 66 A HN 0.203 nan 8.150 nan 0.000 0.448 67 K N -0.095 120.305 120.400 -0.001 0.000 2.002 67 K HA -0.133 4.187 4.320 0.000 0.000 0.209 67 K C 2.068 178.666 176.600 -0.004 0.000 1.048 67 K CA 1.499 57.784 56.287 -0.003 0.000 0.930 67 K CB -0.269 32.220 32.500 -0.019 0.000 0.714 67 K HN 0.352 nan 8.250 nan 0.000 0.438 68 R N 0.665 121.161 120.500 -0.006 0.000 2.117 68 R HA -0.158 4.182 4.340 0.000 0.000 0.243 68 R C 2.093 178.391 176.300 -0.003 0.000 1.143 68 R CA 1.598 57.694 56.100 -0.007 0.000 0.968 68 R CB -0.777 29.517 30.300 -0.009 0.000 0.863 68 R HN 0.507 nan 8.270 nan 0.000 0.444 69 Q N -0.420 119.378 119.800 -0.003 0.000 2.444 69 Q HA 0.114 4.454 4.340 0.000 0.000 0.206 69 Q C 0.449 176.456 176.000 0.011 0.000 0.948 69 Q CA 0.442 56.246 55.803 0.001 0.000 0.946 69 Q CB 0.363 29.099 28.738 -0.003 0.000 1.027 69 Q HN 0.591 nan 8.270 nan 0.000 0.513 70 G N 0.497 109.306 108.800 0.014 0.000 2.179 70 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 70 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 70 G C 0.118 175.040 174.900 0.037 0.000 1.010 70 G CA 0.163 45.278 45.100 0.024 0.000 0.736 70 G HN 0.254 nan 8.290 nan 0.000 0.513 71 V N 0.181 120.116 119.914 0.035 0.000 2.599 71 V HA 0.421 4.541 4.120 0.000 0.000 0.300 71 V C 1.728 177.864 176.094 0.070 0.000 1.034 71 V CA 1.505 63.837 62.300 0.053 0.000 1.115 71 V CB 1.352 33.201 31.823 0.043 0.000 0.934 71 V HN 0.599 nan 8.190 nan 0.000 0.485 72 G N 4.082 112.946 108.800 0.108 0.000 3.020 72 G HA2 0.211 4.171 3.960 0.000 0.000 0.217 72 G HA3 0.211 4.171 3.960 0.000 0.000 0.217 72 G C -0.227 174.794 174.900 0.202 0.000 1.144 72 G CA 0.147 45.332 45.100 0.141 0.000 0.760 72 G HN 0.479 nan 8.290 nan 0.000 0.548 73 F N -0.546 119.416 119.950 0.019 0.000 2.678 73 F HA 0.580 5.107 4.527 -0.000 0.000 0.308 73 F C -1.476 174.346 175.800 0.037 0.000 1.118 73 F CA -0.895 57.102 58.000 -0.006 0.000 0.959 73 F CB 2.088 41.058 39.000 -0.049 0.000 1.305 73 F HN -0.160 nan 8.300 nan 0.000 0.443 74 V N 4.448 124.414 119.914 0.087 0.000 2.588 74 V HA 0.559 4.679 4.120 0.000 0.000 0.304 74 V C -1.121 175.170 176.094 0.329 0.000 1.042 74 V CA -0.845 61.565 62.300 0.183 0.000 0.877 74 V CB 1.904 33.761 31.823 0.056 0.000 0.996 74 V HN 0.530 nan 8.190 nan 0.000 0.425 75 V N 6.452 126.554 119.914 0.314 0.000 2.370 75 V HA 0.561 4.681 4.120 0.000 0.000 0.283 75 V C -0.334 175.892 176.094 0.221 0.000 1.023 75 V CA -0.406 62.068 62.300 0.290 0.000 0.857 75 V CB 1.542 33.524 31.823 0.264 0.000 0.985 75 V HN 0.732 nan 8.190 nan 0.000 0.443 76 I N 4.797 125.479 120.570 0.186 0.000 2.533 76 I HA 0.555 4.725 4.170 0.000 0.000 0.290 76 I C -0.848 175.306 176.117 0.062 0.000 1.056 76 I CA -0.369 61.003 61.300 0.121 0.000 1.057 76 I CB 1.933 39.956 38.000 0.039 0.000 1.240 76 I HN 0.610 nan 8.210 nan 0.000 0.423 77 N N 6.070 124.815 118.700 0.075 0.000 2.518 77 N HA 0.437 5.177 4.740 0.000 0.000 0.254 77 N C -0.056 175.432 175.510 -0.037 0.000 0.979 77 N CA -0.269 52.754 53.050 -0.046 0.000 0.930 77 N CB 1.922 40.431 38.487 0.036 0.000 1.152 77 N HN 0.725 nan 8.380 nan 0.000 0.505 78 A N 2.500 125.261 122.820 -0.097 0.000 2.251 78 A HA 0.421 4.741 4.320 0.000 0.000 0.209 78 A C 1.357 178.911 177.584 -0.049 0.000 1.187 78 A CA 0.551 52.576 52.037 -0.021 0.000 0.823 78 A CB -0.868 18.133 19.000 0.001 0.000 0.846 78 A HN 0.959 nan 8.150 nan 0.000 0.486 79 G N -0.296 108.454 108.800 -0.083 0.000 2.614 79 G HA2 -0.150 3.810 3.960 0.000 0.000 0.303 79 G HA3 -0.150 3.810 3.960 0.000 0.000 0.303 79 G C 1.436 176.309 174.900 -0.044 0.000 1.270 79 G CA 1.236 46.307 45.100 -0.048 0.000 0.988 79 G HN 1.467 nan 8.290 nan 0.000 0.551 80 A N -1.905 120.887 122.820 -0.047 0.000 1.986 80 A HA 0.004 4.324 4.320 0.000 0.000 0.220 80 A C 2.153 179.800 177.584 0.105 0.000 1.171 80 A CA 2.654 54.740 52.037 0.082 0.000 0.640 80 A CB -0.541 18.471 19.000 0.020 0.000 0.811 80 A HN 0.878 nan 8.150 nan 0.000 0.451 81 Y N 1.020 121.328 120.300 0.013 0.000 2.574 81 Y HA -0.095 4.455 4.550 0.000 0.000 0.294 81 Y C 2.657 178.548 175.900 -0.015 0.000 1.142 81 Y CA 0.877 58.983 58.100 0.010 0.000 1.314 81 Y CB -1.595 36.864 38.460 -0.001 0.000 0.991 81 Y HN 0.326 nan 8.280 nan 0.000 0.555 82 T N -1.031 113.507 114.554 -0.027 0.000 2.803 82 T HA -0.181 4.169 4.350 0.000 0.000 0.269 82 T C 1.321 175.977 174.700 -0.073 0.000 1.052 82 T CA 1.849 63.868 62.100 -0.135 0.000 1.136 82 T CB -0.230 68.423 68.868 -0.359 0.000 0.864 82 T HN 0.516 nan 8.240 nan 0.000 0.467 83 H N 0.312 119.540 119.070 0.263 0.000 2.562 83 H HA 0.194 4.750 4.556 0.000 0.000 0.267 83 H C 2.438 177.963 175.328 0.327 0.000 0.959 83 H CA 1.527 57.712 56.048 0.228 0.000 1.204 83 H CB -0.030 29.888 29.762 0.259 0.000 1.430 83 H HN 0.562 nan 8.280 nan 0.000 0.545 84 T N -2.872 111.936 114.554 0.424 0.000 2.964 84 T HA 0.073 4.423 4.350 0.000 0.000 0.250 84 T C 1.075 175.882 174.700 0.178 0.000 0.982 84 T CA -0.065 62.245 62.100 0.350 0.000 0.959 84 T CB -0.022 69.005 68.868 0.264 0.000 1.141 84 T HN 0.070 nan 8.240 nan 0.000 0.494 85 S N 1.805 117.581 115.700 0.128 0.000 2.464 85 S HA 0.410 4.880 4.470 0.000 0.000 0.313 85 S C 1.220 175.681 174.600 -0.232 0.000 1.078 85 S CA -0.635 57.498 58.200 -0.111 0.000 1.096 85 S CB 0.219 63.324 63.200 -0.159 0.000 1.032 85 S HN 0.245 nan 8.310 nan 0.000 0.498 86 V N 5.551 125.176 119.914 -0.483 0.000 2.490 86 V HA -0.073 4.047 4.120 0.000 0.000 0.250 86 V C 2.711 178.668 176.094 -0.230 0.000 1.061 86 V CA 2.221 64.228 62.300 -0.488 0.000 1.064 86 V CB -1.363 30.151 31.823 -0.515 0.000 0.670 86 V HN 0.866 nan 8.190 nan 0.000 0.461 87 G N 0.351 109.033 108.800 -0.197 0.000 2.476 87 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 87 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 87 G C 1.569 176.401 174.900 -0.113 0.000 1.164 87 G CA 1.253 46.269 45.100 -0.139 0.000 0.768 87 G HN 0.502 nan 8.290 nan 0.000 0.560 88 I N 0.525 121.017 120.570 -0.129 0.000 2.208 88 I HA -0.198 3.972 4.170 0.000 0.000 0.245 88 I C 2.837 178.875 176.117 -0.132 0.000 1.097 88 I CA 1.482 62.712 61.300 -0.118 0.000 1.363 88 I CB -0.247 37.694 38.000 -0.098 0.000 1.051 88 I HN 0.160 nan 8.210 nan 0.000 0.413 89 R N 1.100 121.541 120.500 -0.099 0.000 2.083 89 R HA -0.223 4.117 4.340 0.000 0.000 0.237 89 R C 1.686 177.959 176.300 -0.045 0.000 1.137 89 R CA 2.274 58.338 56.100 -0.059 0.000 0.951 89 R CB -0.376 29.942 30.300 0.029 0.000 0.851 89 R HN 0.255 nan 8.270 nan 0.000 0.434 90 D N 0.361 120.733 120.400 -0.047 0.000 2.219 90 D HA -0.062 4.578 4.640 0.000 0.000 0.205 90 D C 1.687 177.982 176.300 -0.009 0.000 0.970 90 D CA 1.320 55.306 54.000 -0.024 0.000 0.851 90 D CB -0.070 40.710 40.800 -0.033 0.000 0.943 90 D HN 0.440 nan 8.370 nan 0.000 0.488 91 A N 0.235 123.050 122.820 -0.008 0.000 1.873 91 A HA -0.076 4.244 4.320 0.000 0.000 0.215 91 A C 2.288 179.866 177.584 -0.010 0.000 1.186 91 A CA 0.768 52.835 52.037 0.050 0.000 0.616 91 A CB -0.683 18.357 19.000 0.067 0.000 0.823 91 A HN 0.203 nan 8.150 nan 0.000 0.442 92 L N -0.545 120.623 121.223 -0.091 0.000 2.093 92 L HA -0.140 4.200 4.340 0.000 0.000 0.208 92 L C 2.511 179.381 176.870 0.000 0.000 1.085 92 L CA 0.866 55.635 54.840 -0.119 0.000 0.755 92 L CB -0.474 41.336 42.059 -0.415 0.000 0.904 92 L HN 0.356 nan 8.230 nan 0.000 0.435 93 L N -0.654 120.581 121.223 0.020 0.000 2.093 93 L HA -0.115 4.225 4.340 0.000 0.000 0.208 93 L C 2.652 179.528 176.870 0.011 0.000 1.085 93 L CA 1.306 56.172 54.840 0.044 0.000 0.755 93 L CB -1.088 40.998 42.059 0.045 0.000 0.904 93 L HN 0.321 nan 8.230 nan 0.000 0.435 94 G N -0.367 108.425 108.800 -0.013 0.000 2.402 94 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 94 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 94 G C 1.596 176.456 174.900 -0.067 0.000 1.162 94 G CA 1.293 46.365 45.100 -0.046 0.000 0.777 94 G HN 0.452 nan 8.290 nan 0.000 0.539 95 T N -2.684 111.835 114.554 -0.060 0.000 3.065 95 T HA 0.481 4.831 4.350 0.000 0.000 0.252 95 T C 1.486 176.175 174.700 -0.020 0.000 1.099 95 T CA 1.008 63.075 62.100 -0.055 0.000 1.063 95 T CB 0.184 69.026 68.868 -0.043 0.000 0.948 95 T HN 1.427 nan 8.240 nan 0.000 0.506 96 A N 1.142 123.961 122.820 -0.001 0.000 2.996 96 A HA -0.082 4.238 4.320 0.000 0.000 0.257 96 A C 0.219 177.815 177.584 0.019 0.000 1.394 96 A CA 0.424 52.472 52.037 0.018 0.000 0.820 96 A CB -2.742 16.268 19.000 0.017 0.000 1.054 96 A HN 0.705 nan 8.150 nan 0.000 0.619 97 I N 0.953 121.530 120.570 0.011 0.000 2.315 97 I HA 0.326 4.496 4.170 0.000 0.000 0.291 97 I C -1.779 174.302 176.117 -0.059 0.000 1.006 97 I CA -2.091 59.195 61.300 -0.024 0.000 1.265 97 I CB 1.018 39.002 38.000 -0.028 0.000 1.387 97 I HN 0.129 nan 8.210 nan 0.000 0.475 98 P HA 0.241 nan 4.420 nan 0.000 0.272 98 P C -0.998 175.735 177.300 -0.945 0.000 1.223 98 P CA 0.209 62.992 63.100 -0.527 0.000 0.784 98 P CB 0.582 31.883 31.700 -0.665 0.000 0.923 99 F N -0.403 119.033 119.950 -0.858 0.000 2.668 99 F HA 0.700 5.227 4.527 -0.000 0.000 0.309 99 F C -1.603 174.073 175.800 -0.207 0.000 1.117 99 F CA -1.405 56.232 58.000 -0.605 0.000 0.951 99 F CB 0.925 39.761 39.000 -0.274 0.000 1.323 99 F HN 0.045 nan 8.300 nan 0.000 0.451 100 I N 1.731 122.399 120.570 0.163 0.000 2.465 100 I HA 0.314 4.484 4.170 0.000 0.000 0.291 100 I C -0.770 175.463 176.117 0.193 0.000 1.014 100 I CA -0.719 60.644 61.300 0.106 0.000 1.093 100 I CB 2.058 40.152 38.000 0.157 0.000 1.267 100 I HN 0.796 nan 8.210 nan 0.000 0.431 101 E N 6.262 126.541 120.200 0.132 0.000 2.194 101 E HA 0.415 4.765 4.350 0.000 0.000 0.284 101 E C -1.521 175.064 176.600 -0.025 0.000 1.035 101 E CA -0.466 56.001 56.400 0.111 0.000 0.836 101 E CB 1.295 31.091 29.700 0.161 0.000 1.070 101 E HN 0.353 nan 8.360 nan 0.000 0.401 102 V N 5.754 125.580 119.914 -0.146 0.000 2.483 102 V HA 0.299 4.419 4.120 0.000 0.000 0.295 102 V C -0.402 175.440 176.094 -0.419 0.000 1.035 102 V CA -0.674 61.469 62.300 -0.261 0.000 0.896 102 V CB 1.589 33.159 31.823 -0.421 0.000 0.986 102 V HN 0.712 nan 8.190 nan 0.000 0.447 103 H N 4.675 123.656 119.070 -0.148 0.000 2.609 103 H HA 0.443 4.999 4.556 0.000 0.000 0.344 103 H C 0.719 175.971 175.328 -0.126 0.000 1.040 103 H CA -0.526 55.456 56.048 -0.109 0.000 1.216 103 H CB 2.357 32.085 29.762 -0.057 0.000 1.529 103 H HN 0.497 nan 8.280 nan 0.000 0.519 104 I N 1.281 121.852 120.570 0.002 0.000 2.163 104 I HA -0.193 3.977 4.170 0.000 0.000 0.243 104 I C 1.335 177.480 176.117 0.046 0.000 1.085 104 I CA 1.327 62.634 61.300 0.011 0.000 1.347 104 I CB -0.065 37.977 38.000 0.071 0.000 1.044 104 I HN 0.502 nan 8.210 nan 0.000 0.408 105 T N -1.566 113.025 114.554 0.061 0.000 2.936 105 T HA 0.234 4.584 4.350 0.000 0.000 0.282 105 T C 0.081 174.779 174.700 -0.004 0.000 1.003 105 T CA -0.810 61.310 62.100 0.032 0.000 1.005 105 T CB 1.433 70.317 68.868 0.027 0.000 1.097 105 T HN -0.031 nan 8.240 nan 0.000 0.532 106 N N 1.460 120.147 118.700 -0.022 0.000 2.402 106 N HA 0.065 4.805 4.740 0.000 0.000 0.259 106 N C 1.551 176.977 175.510 -0.139 0.000 1.167 106 N CA -0.368 52.649 53.050 -0.055 0.000 0.949 106 N CB 0.380 38.859 38.487 -0.013 0.000 1.212 106 N HN 0.618 nan 8.380 nan 0.000 0.493 107 V N 1.789 121.526 119.914 -0.295 0.000 2.469 107 V HA -0.209 3.911 4.120 0.000 0.000 0.251 107 V C 1.653 177.532 176.094 -0.359 0.000 1.064 107 V CA 1.368 63.441 62.300 -0.379 0.000 1.066 107 V CB -0.866 30.624 31.823 -0.556 0.000 0.667 107 V HN 0.635 nan 8.190 nan 0.000 0.461 108 H N 0.354 119.345 119.070 -0.132 0.000 2.561 108 H HA -0.010 4.546 4.556 -0.000 0.000 0.278 108 H C 2.079 177.309 175.328 -0.162 0.000 1.014 108 H CA 1.572 57.445 56.048 -0.291 0.000 1.211 108 H CB -0.017 29.541 29.762 -0.340 0.000 1.365 108 H HN 0.582 nan 8.280 nan 0.000 0.594 109 Q N 0.065 119.850 119.800 -0.025 0.000 2.360 109 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 109 Q C 0.710 176.716 176.000 0.010 0.000 0.915 109 Q CA 0.111 55.913 55.803 -0.002 0.000 0.943 109 Q CB 0.638 29.364 28.738 -0.019 0.000 1.064 109 Q HN 0.379 nan 8.270 nan 0.000 0.511 110 R N -0.333 120.173 120.500 0.010 0.000 3.139 110 R HA 0.304 4.644 4.340 0.000 0.000 0.218 110 R C -0.534 175.657 176.300 -0.181 0.000 1.637 110 R CA -0.866 55.179 56.100 -0.091 0.000 0.971 110 R CB 0.305 30.504 30.300 -0.168 0.000 2.211 110 R HN -0.068 nan 8.270 nan 0.000 0.535 111 E N 2.124 122.083 120.200 -0.400 0.000 2.376 111 E HA 0.028 4.378 4.350 0.000 0.000 0.266 111 E C -1.922 174.176 176.600 -0.837 0.000 1.009 111 E CA -1.110 54.987 56.400 -0.504 0.000 0.902 111 E CB 0.268 29.669 29.700 -0.499 0.000 0.972 111 E HN 0.230 nan 8.360 nan 0.000 0.439 112 P HA -0.222 nan 4.420 nan 0.000 0.217 112 P C 0.896 177.786 177.300 -0.684 0.000 1.148 112 P CA 1.098 63.623 63.100 -0.958 0.000 0.834 112 P CB -0.098 31.407 31.700 -0.325 0.000 0.783 113 F N -0.305 119.421 119.950 -0.373 0.000 2.307 113 F HA -0.100 4.427 4.527 -0.000 0.000 0.301 113 F C 1.765 177.315 175.800 -0.416 0.000 1.076 113 F CA 0.945 58.773 58.000 -0.286 0.000 1.383 113 F CB -1.282 37.608 39.000 -0.184 0.000 1.055 113 F HN -0.201 nan 8.300 nan 0.000 0.526 114 R N 0.108 119.931 120.500 -1.128 0.000 2.240 114 R HA 0.003 4.343 4.340 0.000 0.000 0.203 114 R C 1.600 177.644 176.300 -0.427 0.000 1.011 114 R CA 1.062 56.505 56.100 -1.095 0.000 1.007 114 R CB -0.845 28.861 30.300 -0.990 0.000 0.911 114 R HN 0.570 nan 8.270 nan 0.000 0.468 115 H N 0.334 119.230 119.070 -0.289 0.000 2.521 115 H HA 0.011 4.567 4.556 0.000 0.000 0.286 115 H C 0.297 175.629 175.328 0.006 0.000 1.034 115 H CA 0.028 56.018 56.048 -0.097 0.000 1.278 115 H CB 0.237 30.013 29.762 0.024 0.000 1.386 115 H HN 0.002 nan 8.280 nan 0.000 0.567 116 Q N 1.348 121.200 119.800 0.087 0.000 2.261 116 Q HA 0.301 4.641 4.340 0.000 0.000 0.252 116 Q C -0.209 175.865 176.000 0.123 0.000 0.915 116 Q CA -0.251 55.590 55.803 0.063 0.000 0.915 116 Q CB 2.186 30.913 28.738 -0.018 0.000 1.204 116 Q HN 0.141 nan 8.270 nan 0.000 0.421 117 S N 1.322 117.037 115.700 0.025 0.000 2.536 117 S HA 0.438 4.908 4.470 0.000 0.000 0.287 117 S C -0.571 173.980 174.600 -0.082 0.000 1.101 117 S CA -0.508 57.718 58.200 0.043 0.000 0.950 117 S CB 0.623 63.902 63.200 0.133 0.000 1.056 117 S HN 0.509 nan 8.310 nan 0.000 0.481 118 Y N 3.377 123.747 120.300 0.116 0.000 2.490 118 Y HA 0.335 4.885 4.550 0.000 0.000 0.281 118 Y C 1.332 177.298 175.900 0.109 0.000 1.174 118 Y CA 0.361 58.518 58.100 0.095 0.000 1.295 118 Y CB 0.026 38.525 38.460 0.065 0.000 1.062 118 Y HN 0.567 nan 8.280 nan 0.000 0.522 119 L N -2.517 118.858 121.223 0.253 0.000 2.470 119 L HA 0.029 4.369 4.340 0.000 0.000 0.219 119 L C 2.126 179.169 176.870 0.289 0.000 1.071 119 L CA 0.315 55.345 54.840 0.317 0.000 0.850 119 L CB -0.315 41.934 42.059 0.317 0.000 1.040 119 L HN -0.098 nan 8.230 nan 0.000 0.475 120 S N 0.828 116.639 115.700 0.185 0.000 2.383 120 S HA -0.187 4.283 4.470 0.000 0.000 0.229 120 S C 1.549 176.188 174.600 0.066 0.000 1.030 120 S CA 1.764 60.033 58.200 0.116 0.000 1.002 120 S CB -0.374 62.887 63.200 0.102 0.000 0.829 120 S HN 0.620 nan 8.310 nan 0.000 0.467 121 D N 0.228 120.678 120.400 0.084 0.000 2.355 121 D HA -0.040 4.600 4.640 0.000 0.000 0.218 121 D C 1.057 177.384 176.300 0.044 0.000 1.004 121 D CA 0.563 54.595 54.000 0.054 0.000 0.880 121 D CB 0.013 40.850 40.800 0.062 0.000 0.911 121 D HN 0.238 nan 8.370 nan 0.000 0.528 122 K N 0.165 120.608 120.400 0.072 0.000 2.402 122 K HA 0.335 4.655 4.320 0.000 0.000 0.204 122 K C 0.493 176.945 176.600 -0.246 0.000 1.056 122 K CA -0.265 56.042 56.287 0.034 0.000 1.069 122 K CB 1.736 34.352 32.500 0.193 0.000 0.888 122 K HN 0.115 nan 8.250 nan 0.000 0.546 123 A N 0.815 123.407 122.820 -0.380 0.000 2.332 123 A HA 0.230 4.550 4.320 0.000 0.000 0.258 123 A C 1.602 178.878 177.584 -0.514 0.000 1.087 123 A CA -0.332 51.164 52.037 -0.901 0.000 0.802 123 A CB 0.603 19.313 19.000 -0.484 0.000 1.042 123 A HN -0.072 nan 8.150 nan 0.000 0.489 124 V N 0.501 120.109 119.914 -0.510 0.000 2.427 124 V HA 0.150 4.270 4.120 0.000 0.000 0.248 124 V C 1.235 177.214 176.094 -0.192 0.000 1.051 124 V CA 2.288 64.463 62.300 -0.208 0.000 1.048 124 V CB -1.012 30.790 31.823 -0.035 0.000 0.666 124 V HN 1.191 nan 8.190 nan 0.000 0.456 125 A N -1.520 121.163 122.820 -0.229 0.000 2.610 125 A HA 0.707 5.027 4.320 0.000 0.000 0.291 125 A C -1.583 175.930 177.584 -0.118 0.000 1.086 125 A CA -0.374 51.549 52.037 -0.190 0.000 0.677 125 A CB 1.937 20.758 19.000 -0.299 0.000 1.278 125 A HN -0.040 nan 8.150 nan 0.000 0.414 126 V N 1.761 121.635 119.914 -0.067 0.000 2.482 126 V HA 0.417 4.537 4.120 0.000 0.000 0.295 126 V C -0.754 175.341 176.094 0.002 0.000 1.026 126 V CA -0.101 62.203 62.300 0.006 0.000 0.856 126 V CB 1.357 33.214 31.823 0.057 0.000 1.001 126 V HN 0.685 nan 8.190 nan 0.000 0.424 127 I N 5.228 125.796 120.570 -0.004 0.000 2.339 127 I HA 0.570 4.740 4.170 0.000 0.000 0.290 127 I C -0.116 176.020 176.117 0.031 0.000 0.994 127 I CA -0.372 60.917 61.300 -0.019 0.000 1.191 127 I CB 1.353 39.304 38.000 -0.082 0.000 1.343 127 I HN 0.789 nan 8.210 nan 0.000 0.458 128 C N 2.823 122.150 119.300 0.046 0.000 2.481 128 C HA 0.864 5.324 4.460 0.000 0.000 0.324 128 C C 0.732 175.743 174.990 0.035 0.000 1.170 128 C CA 0.003 59.056 59.018 0.058 0.000 1.361 128 C CB 0.615 28.392 27.740 0.063 0.000 1.977 128 C HN 1.165 nan 8.230 nan 0.000 0.459 129 G N 2.478 111.296 108.800 0.030 0.000 2.144 129 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 129 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 129 G C -0.091 174.836 174.900 0.045 0.000 0.988 129 G CA 0.277 45.395 45.100 0.030 0.000 0.659 129 G HN 1.170 nan 8.290 nan 0.000 0.522 130 L N 1.025 122.274 121.223 0.045 0.000 2.611 130 L HA 0.557 4.897 4.340 0.000 0.000 0.229 130 L C 1.764 178.714 176.870 0.133 0.000 1.137 130 L CA 1.783 56.680 54.840 0.095 0.000 0.901 130 L CB -0.416 41.685 42.059 0.071 0.000 1.098 130 L HN 1.570 nan 8.230 nan 0.000 0.456 131 G N -0.751 108.101 108.800 0.086 0.000 2.642 131 G HA2 -0.287 3.673 3.960 0.000 0.000 0.231 131 G HA3 -0.287 3.673 3.960 0.000 0.000 0.231 131 G C 0.817 175.791 174.900 0.123 0.000 1.338 131 G CA 0.204 45.370 45.100 0.110 0.000 0.883 131 G HN 0.490 nan 8.290 nan 0.000 0.570 132 V N -2.876 117.152 119.914 0.191 0.000 2.759 132 V HA -0.021 4.099 4.120 0.000 0.000 0.256 132 V C 2.246 178.522 176.094 0.303 0.000 1.080 132 V CA 2.644 65.123 62.300 0.297 0.000 1.101 132 V CB -1.068 30.918 31.823 0.272 0.000 0.698 132 V HN 1.360 nan 8.190 nan 0.000 0.477 133 Y N 3.231 123.596 120.300 0.109 0.000 2.384 133 Y HA 0.018 4.568 4.550 -0.000 0.000 0.289 133 Y C 2.279 178.218 175.900 0.066 0.000 1.152 133 Y CA 1.039 59.190 58.100 0.085 0.000 1.258 133 Y CB -0.849 37.644 38.460 0.055 0.000 0.979 133 Y HN 0.286 nan 8.280 nan 0.000 0.549 134 G N -1.098 107.649 108.800 -0.088 0.000 2.422 134 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 134 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 134 G C 1.311 176.071 174.900 -0.234 0.000 1.146 134 G CA 1.011 45.964 45.100 -0.246 0.000 0.769 134 G HN 0.511 nan 8.290 nan 0.000 0.547 135 Y N 1.172 121.433 120.300 -0.065 0.000 2.224 135 Y HA -0.083 4.467 4.550 0.000 0.000 0.289 135 Y C 3.275 179.132 175.900 -0.072 0.000 1.146 135 Y CA 1.590 59.666 58.100 -0.039 0.000 1.182 135 Y CB -0.740 37.722 38.460 0.003 0.000 0.983 135 Y HN 0.105 nan 8.280 nan 0.000 0.524 136 T N -0.235 114.346 114.554 0.046 0.000 2.821 136 T HA -0.186 4.164 4.350 0.000 0.000 0.267 136 T C 2.209 176.837 174.700 -0.120 0.000 1.046 136 T CA 1.230 63.331 62.100 0.001 0.000 1.139 136 T CB -0.543 68.384 68.868 0.098 0.000 0.871 136 T HN 0.451 nan 8.240 nan 0.000 0.454 137 A N 1.476 124.079 122.820 -0.361 0.000 1.873 137 A HA 0.210 4.530 4.320 0.000 0.000 0.215 137 A C 2.666 180.190 177.584 -0.099 0.000 1.186 137 A CA 1.741 53.600 52.037 -0.297 0.000 0.616 137 A CB -1.178 17.546 19.000 -0.460 0.000 0.823 137 A HN 0.485 nan 8.150 nan 0.000 0.442 138 A N 0.139 122.908 122.820 -0.085 0.000 1.892 138 A HA -0.168 4.152 4.320 0.000 0.000 0.218 138 A C 2.128 179.720 177.584 0.014 0.000 1.188 138 A CA 1.736 53.769 52.037 -0.007 0.000 0.631 138 A CB -0.705 18.306 19.000 0.019 0.000 0.822 138 A HN 0.515 nan 8.150 nan 0.000 0.447 139 I N -0.693 119.887 120.570 0.016 0.000 2.286 139 I HA -0.206 3.965 4.170 0.000 0.000 0.248 139 I C 2.504 178.603 176.117 -0.032 0.000 1.115 139 I CA 1.184 62.483 61.300 -0.001 0.000 1.392 139 I CB -0.388 37.635 38.000 0.038 0.000 1.065 139 I HN 0.334 nan 8.210 nan 0.000 0.418 140 E N 0.285 120.480 120.200 -0.008 0.000 2.110 140 E HA -0.263 4.087 4.350 0.000 0.000 0.193 140 E C 2.012 178.590 176.600 -0.036 0.000 0.988 140 E CA 1.435 57.829 56.400 -0.011 0.000 0.804 140 E CB -0.322 29.389 29.700 0.019 0.000 0.745 140 E HN 0.546 nan 8.360 nan 0.000 0.458 141 Y N 1.115 121.337 120.300 -0.130 0.000 2.145 141 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 141 Y C 2.276 178.012 175.900 -0.274 0.000 1.145 141 Y CA 1.827 59.839 58.100 -0.146 0.000 1.148 141 Y CB -0.299 38.082 38.460 -0.130 0.000 0.981 141 Y HN 0.026 nan 8.280 nan 0.000 0.507 142 A N 0.374 122.975 122.820 -0.364 0.000 1.865 142 A HA -0.191 4.129 4.320 0.000 0.000 0.217 142 A C 2.175 179.501 177.584 -0.431 0.000 1.191 142 A CA 1.896 53.423 52.037 -0.850 0.000 0.623 142 A CB -1.242 17.306 19.000 -0.753 0.000 0.826 142 A HN 0.537 nan 8.150 nan 0.000 0.444 143 L N -0.795 120.292 121.223 -0.226 0.000 2.549 143 L HA -0.104 4.236 4.340 0.000 0.000 0.229 143 L C 1.087 177.887 176.870 -0.116 0.000 1.158 143 L CA 0.896 55.665 54.840 -0.119 0.000 0.842 143 L CB -0.511 41.508 42.059 -0.068 0.000 0.952 143 L HN 0.457 nan 8.230 nan 0.000 0.452 144 N N -1.762 116.824 118.700 -0.190 0.000 2.214 144 N HA 0.030 4.770 4.740 0.000 0.000 0.214 144 N C -0.438 174.965 175.510 -0.178 0.000 1.132 144 N CA -0.227 52.712 53.050 -0.184 0.000 0.856 144 N CB 0.462 38.822 38.487 -0.211 0.000 1.020 144 N HN 0.168 nan 8.380 nan 0.000 0.509 145 Y N 1.552 121.676 120.300 -0.293 0.000 2.341 145 Y HA 0.285 4.835 4.550 0.000 0.000 0.337 145 Y C -0.302 175.555 175.900 -0.072 0.000 1.014 145 Y CA -0.960 57.002 58.100 -0.229 0.000 1.111 145 Y CB 0.727 39.058 38.460 -0.214 0.000 1.194 145 Y HN -0.027 nan 8.280 nan 0.000 0.462 146 Q N 6.124 125.723 119.800 -0.335 0.000 2.286 146 Q HA 0.168 4.508 4.340 0.000 0.000 0.267 146 Q C -0.071 175.885 176.000 -0.072 0.000 1.028 146 Q CA -0.179 55.512 55.803 -0.187 0.000 0.901 146 Q CB 1.021 29.632 28.738 -0.213 0.000 1.183 146 Q HN 0.758 nan 8.270 nan 0.000 0.392 147 L N 0.000 121.263 121.223 0.066 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.920 54.840 0.134 0.000 0.813 147 L CB 0.000 42.111 42.059 0.086 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502