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 2xig_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRLETLESI LERLRMSIKK NGLKNSKQRE EVVSVLYRSG THLSPEEITH DATA SEQUENCE SIRQKDKNTS ISSVYRILNF LEKENFISVL ETSKSGRRYE IAAKEHHDHI DATA SEQUENCE ICLHCGKIIE FADPEIENRQ NEVVKKYQAK LISHDMKMFV WCKECQES 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.091 0.000 1.302 2 K N 1.828 122.185 120.400 -0.072 0.000 2.339 2 K HA 0.893 5.213 4.320 0.001 0.000 0.264 2 K C -1.054 175.498 176.600 -0.081 0.000 0.986 2 K CA -0.833 55.421 56.287 -0.054 0.000 0.866 2 K CB 1.308 33.786 32.500 -0.038 0.000 1.103 2 K HN 0.685 nan 8.250 nan 0.000 0.441 3 R N 2.345 122.807 120.500 -0.063 0.000 2.740 3 R HA 0.492 4.832 4.340 0.001 0.000 0.282 3 R C 0.472 176.779 176.300 0.010 0.000 0.969 3 R CA -0.911 55.145 56.100 -0.075 0.000 0.918 3 R CB 1.475 31.689 30.300 -0.143 0.000 1.175 3 R HN 0.625 nan 8.270 nan 0.000 0.464 4 L N 0.093 121.330 121.223 0.024 0.000 2.554 4 L HA 0.191 4.531 4.340 0.001 0.000 0.226 4 L C 0.691 177.605 176.870 0.073 0.000 1.137 4 L CA 0.855 55.721 54.840 0.043 0.000 0.863 4 L CB 0.037 42.117 42.059 0.035 0.000 0.985 4 L HN 0.588 nan 8.230 nan 0.000 0.451 5 E N -0.325 119.948 120.200 0.122 0.000 2.412 5 E HA 0.235 4.585 4.350 0.001 0.000 0.279 5 E C -0.702 176.034 176.600 0.226 0.000 0.984 5 E CA -0.601 55.886 56.400 0.145 0.000 0.788 5 E CB 1.831 31.616 29.700 0.143 0.000 1.277 5 E HN 0.008 nan 8.360 nan 0.000 0.455 6 T N 0.496 115.131 114.554 0.136 0.000 2.899 6 T HA 0.130 4.481 4.350 0.001 0.000 0.295 6 T C 1.153 175.791 174.700 -0.103 0.000 1.033 6 T CA -0.668 61.476 62.100 0.073 0.000 1.084 6 T CB 0.945 69.820 68.868 0.012 0.000 0.979 6 T HN 0.447 nan 8.240 nan 0.000 0.532 7 L N 1.122 122.046 121.223 -0.497 0.000 2.046 7 L HA 0.039 4.380 4.340 0.001 0.000 0.208 7 L C 2.366 179.059 176.870 -0.294 0.000 1.077 7 L CA 1.848 56.256 54.840 -0.721 0.000 0.747 7 L CB -1.277 40.181 42.059 -1.002 0.000 0.896 7 L HN 0.793 nan 8.230 nan 0.000 0.432 8 E N -0.669 119.416 120.200 -0.192 0.000 2.085 8 E HA -0.214 4.136 4.350 0.001 0.000 0.194 8 E C 2.447 179.011 176.600 -0.061 0.000 0.994 8 E CA 1.492 57.829 56.400 -0.106 0.000 0.801 8 E CB -0.621 29.037 29.700 -0.069 0.000 0.743 8 E HN 0.554 nan 8.360 nan 0.000 0.453 9 S N -0.290 115.389 115.700 -0.035 0.000 2.355 9 S HA -0.105 4.366 4.470 0.001 0.000 0.222 9 S C 1.953 176.577 174.600 0.040 0.000 1.031 9 S CA 0.934 59.141 58.200 0.012 0.000 0.993 9 S CB -0.277 62.944 63.200 0.034 0.000 0.859 9 S HN 0.217 nan 8.310 nan 0.000 0.453 10 I N 1.340 121.931 120.570 0.035 0.000 2.208 10 I HA -0.200 3.971 4.170 0.001 0.000 0.245 10 I C 2.290 178.388 176.117 -0.032 0.000 1.097 10 I CA 1.218 62.571 61.300 0.088 0.000 1.363 10 I CB -0.399 37.648 38.000 0.079 0.000 1.051 10 I HN 0.326 nan 8.210 nan 0.000 0.413 11 L N 0.104 121.269 121.223 -0.096 0.000 2.046 11 L HA -0.199 4.142 4.340 0.001 0.000 0.208 11 L C 2.691 179.524 176.870 -0.062 0.000 1.077 11 L CA 1.174 55.943 54.840 -0.119 0.000 0.747 11 L CB -0.615 41.376 42.059 -0.112 0.000 0.896 11 L HN 0.247 nan 8.230 nan 0.000 0.432 12 E N 0.276 120.464 120.200 -0.020 0.000 2.077 12 E HA -0.181 4.170 4.350 0.001 0.000 0.193 12 E C 2.294 178.925 176.600 0.052 0.000 0.989 12 E CA 1.078 57.485 56.400 0.011 0.000 0.800 12 E CB -0.173 29.536 29.700 0.014 0.000 0.746 12 E HN 0.470 nan 8.360 nan 0.000 0.452 13 R N 0.273 120.835 120.500 0.103 0.000 2.081 13 R HA -0.113 4.227 4.340 0.001 0.000 0.235 13 R C 2.492 178.949 176.300 0.262 0.000 1.131 13 R CA 0.848 57.072 56.100 0.207 0.000 0.960 13 R CB -0.513 29.981 30.300 0.323 0.000 0.856 13 R HN 0.091 nan 8.270 nan 0.000 0.436 14 L N 1.452 122.720 121.223 0.076 0.000 2.012 14 L HA -0.177 4.163 4.340 0.001 0.000 0.210 14 L C 2.203 179.111 176.870 0.064 0.000 1.073 14 L CA 1.758 56.538 54.840 -0.100 0.000 0.748 14 L CB -0.324 41.447 42.059 -0.480 0.000 0.891 14 L HN -0.016 nan 8.230 nan 0.000 0.431 15 R N -1.337 119.174 120.500 0.017 0.000 2.105 15 R HA -0.202 4.138 4.340 0.001 0.000 0.239 15 R C 2.219 178.555 176.300 0.059 0.000 1.135 15 R CA 1.911 58.026 56.100 0.025 0.000 0.967 15 R CB -0.476 29.823 30.300 -0.000 0.000 0.861 15 R HN 0.387 nan 8.270 nan 0.000 0.442 16 M N 0.208 119.858 119.600 0.083 0.000 2.132 16 M HA -0.087 4.393 4.480 0.001 0.000 0.263 16 M C 1.901 178.273 176.300 0.120 0.000 1.065 16 M CA 1.667 57.020 55.300 0.087 0.000 1.122 16 M CB 0.209 32.860 32.600 0.085 0.000 1.365 16 M HN -0.061 nan 8.290 nan 0.000 0.411 17 S N 0.329 116.146 115.700 0.194 0.000 2.383 17 S HA -0.057 4.413 4.470 0.001 0.000 0.227 17 S C 1.827 176.578 174.600 0.252 0.000 1.026 17 S CA 1.426 59.786 58.200 0.267 0.000 0.981 17 S CB -0.576 62.880 63.200 0.426 0.000 0.818 17 S HN 0.506 nan 8.310 nan 0.000 0.472 18 I N 2.038 122.724 120.570 0.193 0.000 2.179 18 I HA -0.213 3.957 4.170 0.001 0.000 0.242 18 I C 2.981 179.108 176.117 0.016 0.000 1.088 18 I CA 1.633 62.958 61.300 0.041 0.000 1.357 18 I CB -0.541 37.452 38.000 -0.012 0.000 1.051 18 I HN 0.335 nan 8.210 nan 0.000 0.409 19 K N 1.199 121.619 120.400 0.033 0.000 2.057 19 K HA -0.222 4.098 4.320 0.001 0.000 0.207 19 K C 2.103 178.721 176.600 0.030 0.000 1.049 19 K CA 1.865 58.164 56.287 0.020 0.000 0.931 19 K CB -0.858 31.656 32.500 0.022 0.000 0.714 19 K HN 0.376 nan 8.250 nan 0.000 0.440 20 K N 0.586 121.018 120.400 0.054 0.000 2.063 20 K HA -0.145 4.175 4.320 0.001 0.000 0.208 20 K C 1.538 178.167 176.600 0.050 0.000 1.048 20 K CA 1.899 58.219 56.287 0.056 0.000 0.928 20 K CB -0.233 32.314 32.500 0.078 0.000 0.713 20 K HN 0.597 nan 8.250 nan 0.000 0.442 21 N N -0.440 118.294 118.700 0.057 0.000 2.336 21 N HA 0.018 4.758 4.740 0.001 0.000 0.189 21 N C 0.239 175.749 175.510 0.000 0.000 1.113 21 N CA 0.396 53.470 53.050 0.040 0.000 0.858 21 N CB 0.496 39.021 38.487 0.064 0.000 0.970 21 N HN 0.406 nan 8.380 nan 0.000 0.471 22 G N 1.884 110.680 108.800 -0.007 0.000 2.273 22 G HA2 -0.278 3.683 3.960 0.001 0.000 0.280 22 G HA3 -0.278 3.683 3.960 0.001 0.000 0.280 22 G C -0.057 174.811 174.900 -0.052 0.000 1.047 22 G CA 0.136 45.222 45.100 -0.023 0.000 0.869 22 G HN 0.208 nan 8.290 nan 0.000 0.502 23 L N -0.459 120.711 121.223 -0.089 0.000 2.418 23 L HA 0.480 4.820 4.340 0.001 0.000 0.265 23 L C 0.861 177.655 176.870 -0.126 0.000 1.143 23 L CA -0.692 54.058 54.840 -0.149 0.000 0.809 23 L CB 0.661 42.539 42.059 -0.301 0.000 1.124 23 L HN 0.008 nan 8.230 nan 0.000 0.456 24 K N 1.231 121.559 120.400 -0.121 0.000 2.240 24 K HA 0.329 4.649 4.320 0.001 0.000 0.237 24 K C 0.031 176.567 176.600 -0.107 0.000 1.027 24 K CA -0.850 55.382 56.287 -0.093 0.000 0.937 24 K CB 0.464 32.923 32.500 -0.067 0.000 1.171 24 K HN 0.526 nan 8.250 nan 0.000 0.479 25 N N -0.080 118.573 118.700 -0.079 0.000 2.758 25 N HA -0.152 4.589 4.740 0.001 0.000 0.248 25 N C 0.333 175.794 175.510 -0.081 0.000 1.076 25 N CA 0.867 53.873 53.050 -0.073 0.000 0.696 25 N CB -1.722 36.723 38.487 -0.071 0.000 0.979 25 N HN 0.495 nan 8.380 nan 0.000 0.550 26 S N 0.097 115.750 115.700 -0.078 0.000 2.380 26 S HA -0.223 4.247 4.470 0.001 0.000 0.229 26 S C 1.832 176.395 174.600 -0.061 0.000 1.043 26 S CA 1.459 59.616 58.200 -0.072 0.000 1.038 26 S CB 0.087 63.252 63.200 -0.058 0.000 0.872 26 S HN 0.546 nan 8.310 nan 0.000 0.456 27 K N 0.676 121.044 120.400 -0.053 0.000 2.032 27 K HA -0.156 4.164 4.320 0.001 0.000 0.209 27 K C 2.210 178.781 176.600 -0.048 0.000 1.048 27 K CA 1.346 57.605 56.287 -0.047 0.000 0.927 27 K CB -0.115 32.360 32.500 -0.041 0.000 0.712 27 K HN 0.328 nan 8.250 nan 0.000 0.441 28 Q N 0.039 119.810 119.800 -0.048 0.000 2.187 28 Q HA -0.086 4.255 4.340 0.001 0.000 0.199 28 Q C 2.149 178.122 176.000 -0.045 0.000 0.957 28 Q CA 1.008 56.784 55.803 -0.045 0.000 0.857 28 Q CB -0.059 28.653 28.738 -0.044 0.000 0.929 28 Q HN 0.341 nan 8.270 nan 0.000 0.453 29 R N 0.935 121.407 120.500 -0.047 0.000 2.083 29 R HA -0.138 4.202 4.340 0.001 0.000 0.237 29 R C 2.153 178.423 176.300 -0.049 0.000 1.137 29 R CA 1.357 57.440 56.100 -0.028 0.000 0.951 29 R CB -0.140 30.148 30.300 -0.019 0.000 0.851 29 R HN 0.378 nan 8.270 nan 0.000 0.434 30 E N 0.290 120.452 120.200 -0.065 0.000 2.077 30 E HA -0.181 4.170 4.350 0.001 0.000 0.193 30 E C 1.991 178.552 176.600 -0.064 0.000 0.989 30 E CA 0.745 57.097 56.400 -0.081 0.000 0.800 30 E CB 0.039 29.694 29.700 -0.076 0.000 0.746 30 E HN 0.254 nan 8.360 nan 0.000 0.452 31 E N 0.574 120.744 120.200 -0.050 0.000 2.051 31 E HA -0.141 4.209 4.350 0.001 0.000 0.192 31 E C 2.328 178.911 176.600 -0.029 0.000 0.991 31 E CA 0.660 57.038 56.400 -0.037 0.000 0.799 31 E CB -0.253 29.426 29.700 -0.034 0.000 0.748 31 E HN 0.090 nan 8.360 nan 0.000 0.449 32 V N 0.778 120.671 119.914 -0.035 0.000 2.287 32 V HA -0.224 3.897 4.120 0.001 0.000 0.248 32 V C 2.571 178.654 176.094 -0.018 0.000 1.053 32 V CA 1.416 63.695 62.300 -0.035 0.000 1.027 32 V CB -0.514 31.276 31.823 -0.055 0.000 0.646 32 V HN 0.082 nan 8.190 nan 0.000 0.447 33 V N -0.273 119.623 119.914 -0.029 0.000 2.407 33 V HA -0.223 3.897 4.120 0.001 0.000 0.248 33 V C 2.548 178.662 176.094 0.033 0.000 1.055 33 V CA 2.388 64.681 62.300 -0.012 0.000 1.049 33 V CB -0.189 31.576 31.823 -0.096 0.000 0.662 33 V HN 0.606 nan 8.190 nan 0.000 0.455 34 S N -0.551 115.149 115.700 0.000 0.000 2.368 34 S HA -0.145 4.325 4.470 0.001 0.000 0.224 34 S C 1.965 176.606 174.600 0.069 0.000 1.029 34 S CA 1.371 59.583 58.200 0.020 0.000 0.988 34 S CB -0.101 63.083 63.200 -0.026 0.000 0.838 34 S HN 0.399 nan 8.310 nan 0.000 0.462 35 V N 2.369 122.307 119.914 0.040 0.000 2.287 35 V HA -0.185 3.935 4.120 0.001 0.000 0.248 35 V C 2.188 178.316 176.094 0.057 0.000 1.053 35 V CA 1.647 63.973 62.300 0.043 0.000 1.027 35 V CB -0.745 31.093 31.823 0.026 0.000 0.646 35 V HN 0.418 nan 8.190 nan 0.000 0.447 36 L N -1.634 119.625 121.223 0.060 0.000 2.093 36 L HA -0.196 4.144 4.340 0.001 0.000 0.208 36 L C 2.434 179.341 176.870 0.063 0.000 1.085 36 L CA 1.832 56.704 54.840 0.053 0.000 0.755 36 L CB -0.656 41.438 42.059 0.059 0.000 0.904 36 L HN 0.378 nan 8.230 nan 0.000 0.435 37 Y N 0.866 121.163 120.300 -0.005 0.000 2.181 37 Y HA -0.257 4.293 4.550 0.001 0.000 0.288 37 Y C 2.712 178.607 175.900 -0.008 0.000 1.146 37 Y CA 1.556 59.654 58.100 -0.003 0.000 1.164 37 Y CB 0.024 38.483 38.460 -0.001 0.000 0.982 37 Y HN -0.042 nan 8.280 nan 0.000 0.515 38 R N -0.843 119.778 120.500 0.201 0.000 2.148 38 R HA -0.061 4.280 4.340 0.001 0.000 0.223 38 R C 2.344 178.658 176.300 0.022 0.000 1.088 38 R CA 1.266 57.439 56.100 0.122 0.000 0.985 38 R CB -0.111 30.256 30.300 0.113 0.000 0.880 38 R HN 0.193 nan 8.270 nan 0.000 0.451 39 S N -0.977 114.725 115.700 0.003 0.000 2.395 39 S HA 0.055 4.526 4.470 0.001 0.000 0.225 39 S C 1.660 176.222 174.600 -0.064 0.000 1.027 39 S CA 0.931 59.120 58.200 -0.019 0.000 0.965 39 S CB 0.157 63.352 63.200 -0.008 0.000 0.812 39 S HN 0.612 nan 8.310 nan 0.000 0.482 40 G N 1.078 109.811 108.800 -0.112 0.000 2.322 40 G HA2 -0.309 3.652 3.960 0.001 0.000 0.264 40 G HA3 -0.309 3.652 3.960 0.001 0.000 0.264 40 G C 0.420 175.195 174.900 -0.208 0.000 0.992 40 G CA 1.181 46.183 45.100 -0.164 0.000 0.624 40 G HN 0.533 nan 8.290 nan 0.000 0.543 41 T N 0.618 115.085 114.554 -0.146 0.000 2.912 41 T HA 0.572 4.922 4.350 0.001 0.000 0.280 41 T C -0.247 174.350 174.700 -0.172 0.000 0.989 41 T CA -0.308 61.719 62.100 -0.121 0.000 0.995 41 T CB 0.721 69.596 68.868 0.012 0.000 1.077 41 T HN 0.344 nan 8.240 nan 0.000 0.531 42 H N 0.976 120.076 119.070 0.049 0.000 2.705 42 H HA 0.506 5.063 4.556 0.001 0.000 0.291 42 H C -0.385 174.975 175.328 0.053 0.000 1.085 42 H CA -0.328 55.753 56.048 0.056 0.000 1.357 42 H CB -0.101 29.685 29.762 0.040 0.000 1.419 42 H HN 0.202 nan 8.280 nan 0.000 0.462 43 L N 2.033 123.348 121.223 0.153 0.000 2.334 43 L HA 0.447 4.788 4.340 0.001 0.000 0.273 43 L C 0.288 177.256 176.870 0.163 0.000 1.013 43 L CA -1.072 53.843 54.840 0.125 0.000 0.816 43 L CB 1.822 43.934 42.059 0.089 0.000 1.278 43 L HN 0.605 nan 8.230 nan 0.000 0.431 44 S N 0.718 116.490 115.700 0.121 0.000 2.617 44 S HA 0.345 4.816 4.470 0.001 0.000 0.269 44 S C -2.054 172.608 174.600 0.103 0.000 1.292 44 S CA -1.197 57.082 58.200 0.132 0.000 1.010 44 S CB 1.287 64.540 63.200 0.087 0.000 0.944 44 S HN 0.396 nan 8.310 nan 0.000 0.536 45 P HA -0.132 nan 4.420 nan 0.000 0.216 45 P C 0.964 178.217 177.300 -0.078 0.000 1.150 45 P CA 1.344 64.374 63.100 -0.117 0.000 0.843 45 P CB -0.002 31.512 31.700 -0.309 0.000 0.787 46 E N -0.273 119.929 120.200 0.003 0.000 2.077 46 E HA -0.172 4.178 4.350 0.001 0.000 0.193 46 E C 1.911 178.539 176.600 0.047 0.000 0.989 46 E CA 1.158 57.577 56.400 0.032 0.000 0.800 46 E CB -0.754 28.977 29.700 0.051 0.000 0.746 46 E HN 0.428 nan 8.360 nan 0.000 0.452 47 E N -0.084 120.136 120.200 0.033 0.000 2.208 47 E HA -0.064 4.286 4.350 0.001 0.000 0.193 47 E C 1.891 178.534 176.600 0.070 0.000 0.988 47 E CA 0.519 56.935 56.400 0.027 0.000 0.828 47 E CB 0.018 29.722 29.700 0.007 0.000 0.763 47 E HN 0.293 nan 8.360 nan 0.000 0.478 48 I N 0.551 121.142 120.570 0.034 0.000 2.333 48 I HA -0.178 3.992 4.170 0.001 0.000 0.246 48 I C 2.215 178.337 176.117 0.009 0.000 1.106 48 I CA 0.925 62.231 61.300 0.010 0.000 1.411 48 I CB -0.249 37.719 38.000 -0.053 0.000 1.082 48 I HN 0.060 nan 8.210 nan 0.000 0.420 49 T N -0.301 114.249 114.554 -0.006 0.000 2.746 49 T HA -0.259 4.092 4.350 0.001 0.000 0.267 49 T C 1.944 176.665 174.700 0.035 0.000 1.039 49 T CA 1.560 63.657 62.100 -0.004 0.000 1.142 49 T CB -0.545 68.316 68.868 -0.011 0.000 0.866 49 T HN 0.405 nan 8.240 nan 0.000 0.444 50 H N 0.884 119.944 119.070 -0.017 0.000 2.352 50 H HA -0.047 4.509 4.556 0.001 0.000 0.299 50 H C 2.523 177.845 175.328 -0.009 0.000 1.097 50 H CA 1.911 57.954 56.048 -0.008 0.000 1.311 50 H CB -0.424 29.338 29.762 -0.000 0.000 1.377 50 H HN 0.302 nan 8.280 nan 0.000 0.504 51 S N 0.297 116.092 115.700 0.158 0.000 2.368 51 S HA -0.093 4.377 4.470 0.001 0.000 0.225 51 S C 2.329 176.918 174.600 -0.019 0.000 1.030 51 S CA 1.336 59.594 58.200 0.097 0.000 0.999 51 S CB -0.414 62.851 63.200 0.109 0.000 0.844 51 S HN 0.615 nan 8.310 nan 0.000 0.459 52 I N -1.656 118.898 120.570 -0.026 0.000 3.419 52 I HA 0.272 4.443 4.170 0.001 0.000 0.286 52 I C 2.184 178.265 176.117 -0.059 0.000 1.268 52 I CA 0.392 61.668 61.300 -0.040 0.000 1.414 52 I CB -0.236 37.744 38.000 -0.034 0.000 1.074 52 I HN 0.087 nan 8.210 nan 0.000 0.457 53 R N 1.459 121.909 120.500 -0.083 0.000 2.115 53 R HA -0.094 4.246 4.340 0.001 0.000 0.226 53 R C 2.082 178.320 176.300 -0.104 0.000 1.100 53 R CA 1.398 57.445 56.100 -0.089 0.000 0.980 53 R CB -0.173 30.069 30.300 -0.096 0.000 0.875 53 R HN 0.550 nan 8.270 nan 0.000 0.445 54 Q N -0.002 119.712 119.800 -0.144 0.000 2.308 54 Q HA -0.201 4.140 4.340 0.001 0.000 0.209 54 Q C 1.408 177.365 176.000 -0.072 0.000 0.985 54 Q CA 1.597 57.327 55.803 -0.122 0.000 0.881 54 Q CB 0.072 28.731 28.738 -0.131 0.000 0.917 54 Q HN 0.360 nan 8.270 nan 0.000 0.443 55 K N -0.648 119.716 120.400 -0.060 0.000 2.348 55 K HA 0.059 4.380 4.320 0.001 0.000 0.194 55 K C 0.016 176.593 176.600 -0.038 0.000 1.052 55 K CA 0.266 56.527 56.287 -0.043 0.000 1.004 55 K CB 0.726 33.204 32.500 -0.037 0.000 0.873 55 K HN -0.060 nan 8.250 nan 0.000 0.523 56 D N 0.926 121.301 120.400 -0.042 0.000 2.470 56 D HA 0.004 4.645 4.640 0.001 0.000 0.233 56 D C 0.284 176.563 176.300 -0.035 0.000 1.372 56 D CA -0.239 53.740 54.000 -0.035 0.000 0.994 56 D CB 1.228 42.009 40.800 -0.033 0.000 1.377 56 D HN -0.146 nan 8.370 nan 0.000 0.586 57 K N 3.218 123.600 120.400 -0.031 0.000 2.442 57 K HA -0.040 4.281 4.320 0.001 0.000 0.198 57 K C 0.211 176.798 176.600 -0.021 0.000 1.042 57 K CA 0.651 56.921 56.287 -0.028 0.000 0.958 57 K CB -0.046 32.440 32.500 -0.024 0.000 0.766 57 K HN 0.231 nan 8.250 nan 0.000 0.474 58 N N 1.306 119.994 118.700 -0.020 0.000 2.550 58 N HA -0.044 4.697 4.740 0.001 0.000 0.186 58 N C -0.249 175.253 175.510 -0.014 0.000 1.110 58 N CA 0.520 53.561 53.050 -0.016 0.000 0.912 58 N CB -0.236 38.241 38.487 -0.017 0.000 0.968 58 N HN 0.205 nan 8.380 nan 0.000 0.448 59 T N 1.228 115.771 114.554 -0.019 0.000 2.853 59 T HA 0.166 4.517 4.350 0.001 0.000 0.298 59 T C 0.753 175.449 174.700 -0.006 0.000 0.978 59 T CA -0.166 61.924 62.100 -0.017 0.000 1.152 59 T CB 0.612 69.464 68.868 -0.027 0.000 0.914 59 T HN 0.169 nan 8.240 nan 0.000 0.539 60 S N 2.581 118.283 115.700 0.002 0.000 2.607 60 S HA 0.507 4.978 4.470 0.001 0.000 0.303 60 S C 1.089 175.706 174.600 0.029 0.000 1.086 60 S CA -1.070 57.142 58.200 0.020 0.000 0.995 60 S CB 1.227 64.444 63.200 0.027 0.000 1.084 60 S HN 0.630 nan 8.310 nan 0.000 0.507 61 I N 1.555 122.158 120.570 0.054 0.000 2.493 61 I HA -0.152 4.019 4.170 0.001 0.000 0.254 61 I C 2.001 178.224 176.117 0.176 0.000 1.160 61 I CA 1.223 62.568 61.300 0.073 0.000 1.445 61 I CB -0.216 37.858 38.000 0.123 0.000 1.086 61 I HN 0.797 nan 8.210 nan 0.000 0.433 62 S N 0.093 115.894 115.700 0.168 0.000 2.382 62 S HA -0.169 4.301 4.470 0.001 0.000 0.228 62 S C 2.065 176.748 174.600 0.139 0.000 1.027 62 S CA 1.679 59.986 58.200 0.178 0.000 0.991 62 S CB -0.232 63.025 63.200 0.095 0.000 0.823 62 S HN 0.492 nan 8.310 nan 0.000 0.469 63 S N 1.077 116.821 115.700 0.074 0.000 2.383 63 S HA -0.026 4.445 4.470 0.001 0.000 0.227 63 S C 2.031 176.646 174.600 0.025 0.000 1.026 63 S CA 0.856 59.079 58.200 0.038 0.000 0.981 63 S CB -0.323 62.883 63.200 0.009 0.000 0.818 63 S HN 0.334 nan 8.310 nan 0.000 0.472 64 V N 0.545 120.456 119.914 -0.004 0.000 2.343 64 V HA -0.181 3.939 4.120 0.001 0.000 0.247 64 V C 1.913 177.946 176.094 -0.101 0.000 1.051 64 V CA 1.586 63.834 62.300 -0.086 0.000 1.036 64 V CB -0.850 30.875 31.823 -0.163 0.000 0.654 64 V HN 0.447 nan 8.190 nan 0.000 0.451 65 Y N 0.714 121.010 120.300 -0.007 0.000 2.181 65 Y HA -0.168 4.383 4.550 0.001 0.000 0.288 65 Y C 2.708 178.621 175.900 0.023 0.000 1.146 65 Y CA 1.497 59.601 58.100 0.007 0.000 1.164 65 Y CB -0.394 38.086 38.460 0.034 0.000 0.982 65 Y HN 0.131 nan 8.280 nan 0.000 0.515 66 R N -0.317 120.290 120.500 0.178 0.000 2.096 66 R HA -0.163 4.177 4.340 0.001 0.000 0.235 66 R C 2.125 178.499 176.300 0.123 0.000 1.127 66 R CA 1.726 57.901 56.100 0.124 0.000 0.968 66 R CB -0.525 29.816 30.300 0.069 0.000 0.861 66 R HN 0.386 nan 8.270 nan 0.000 0.440 67 I N 0.662 121.278 120.570 0.076 0.000 2.233 67 I HA -0.245 3.926 4.170 0.001 0.000 0.243 67 I C 2.200 178.380 176.117 0.106 0.000 1.093 67 I CA 1.125 62.479 61.300 0.090 0.000 1.380 67 I CB -0.164 37.840 38.000 0.008 0.000 1.067 67 I HN 0.113 nan 8.210 nan 0.000 0.413 68 L N 0.378 121.580 121.223 -0.035 0.000 2.131 68 L HA -0.200 4.140 4.340 0.001 0.000 0.210 68 L C 2.031 178.910 176.870 0.014 0.000 1.092 68 L CA 1.448 56.182 54.840 -0.175 0.000 0.759 68 L CB -0.703 41.033 42.059 -0.539 0.000 0.903 68 L HN 0.292 nan 8.230 nan 0.000 0.435 69 N N -0.262 118.515 118.700 0.128 0.000 2.171 69 N HA -0.177 4.563 4.740 0.001 0.000 0.184 69 N C 1.634 177.255 175.510 0.185 0.000 1.021 69 N CA 0.979 54.135 53.050 0.175 0.000 0.854 69 N CB -0.238 38.359 38.487 0.184 0.000 0.994 69 N HN 0.212 nan 8.380 nan 0.000 0.426 70 F N 1.266 121.261 119.950 0.075 0.000 2.069 70 F HA -0.131 4.396 4.527 0.001 0.000 0.298 70 F C 1.714 177.603 175.800 0.147 0.000 1.113 70 F CA 1.308 59.363 58.000 0.092 0.000 1.214 70 F CB -0.168 38.874 39.000 0.071 0.000 0.978 70 F HN -0.024 nan 8.300 nan 0.000 0.474 71 L N 0.195 121.436 121.223 0.031 0.000 2.056 71 L HA -0.200 4.140 4.340 0.001 0.000 0.207 71 L C 2.563 179.464 176.870 0.051 0.000 1.078 71 L CA 1.808 56.672 54.840 0.040 0.000 0.749 71 L CB -0.886 41.236 42.059 0.104 0.000 0.901 71 L HN 0.311 nan 8.230 nan 0.000 0.433 72 E N 1.048 121.289 120.200 0.068 0.000 2.077 72 E HA -0.272 4.079 4.350 0.001 0.000 0.193 72 E C 2.397 178.999 176.600 0.004 0.000 0.989 72 E CA 1.859 58.314 56.400 0.091 0.000 0.800 72 E CB 0.120 29.932 29.700 0.187 0.000 0.746 72 E HN 0.418 nan 8.360 nan 0.000 0.452 73 K N 1.202 121.588 120.400 -0.024 0.000 2.097 73 K HA -0.105 4.216 4.320 0.001 0.000 0.205 73 K C 1.676 178.182 176.600 -0.155 0.000 1.050 73 K CA 1.549 57.802 56.287 -0.057 0.000 0.938 73 K CB -0.508 31.984 32.500 -0.012 0.000 0.718 73 K HN 0.158 nan 8.250 nan 0.000 0.442 74 E N 0.635 120.665 120.200 -0.284 0.000 2.476 74 E HA 0.001 4.352 4.350 0.001 0.000 0.191 74 E C -0.361 175.865 176.600 -0.622 0.000 1.064 74 E CA -0.014 56.106 56.400 -0.466 0.000 0.866 74 E CB 0.199 29.540 29.700 -0.598 0.000 0.952 74 E HN 0.562 nan 8.360 nan 0.000 0.492 75 N N -0.347 118.147 118.700 -0.344 0.000 2.741 75 N HA -0.201 4.540 4.740 0.001 0.000 0.251 75 N C 0.367 175.727 175.510 -0.249 0.000 1.112 75 N CA 0.623 53.521 53.050 -0.254 0.000 0.750 75 N CB -1.846 36.499 38.487 -0.237 0.000 1.119 75 N HN 0.190 nan 8.380 nan 0.000 0.561 76 F N 0.564 120.474 119.950 -0.066 0.000 2.293 76 F HA 0.197 4.725 4.527 0.001 0.000 0.297 76 F C 1.742 177.550 175.800 0.013 0.000 1.089 76 F CA 0.741 58.722 58.000 -0.031 0.000 1.377 76 F CB 0.117 39.080 39.000 -0.061 0.000 1.051 76 F HN 0.238 nan 8.300 nan 0.000 0.511 77 I N -3.818 116.866 120.570 0.191 0.000 3.042 77 I HA 0.813 4.983 4.170 0.001 0.000 0.310 77 I C -0.224 175.984 176.117 0.152 0.000 1.117 77 I CA -1.133 60.270 61.300 0.172 0.000 1.003 77 I CB 1.564 39.680 38.000 0.193 0.000 1.228 77 I HN -0.189 nan 8.210 nan 0.000 0.443 78 S N 2.610 118.400 115.700 0.150 0.000 2.501 78 S HA 0.727 5.198 4.470 0.001 0.000 0.301 78 S C -0.728 173.917 174.600 0.075 0.000 1.096 78 S CA -0.721 57.536 58.200 0.095 0.000 1.063 78 S CB 1.778 65.010 63.200 0.052 0.000 1.042 78 S HN 0.665 nan 8.310 nan 0.000 0.494 79 V N 3.621 123.513 119.914 -0.036 0.000 2.483 79 V HA 0.816 4.936 4.120 0.001 0.000 0.295 79 V C -1.164 174.786 176.094 -0.240 0.000 1.035 79 V CA -0.787 61.333 62.300 -0.300 0.000 0.896 79 V CB 1.331 32.965 31.823 -0.315 0.000 0.986 79 V HN 0.865 nan 8.190 nan 0.000 0.447 80 L N 6.028 127.066 121.223 -0.308 0.000 2.325 80 L HA 0.575 4.915 4.340 0.001 0.000 0.281 80 L C -0.081 176.671 176.870 -0.197 0.000 1.004 80 L CA 0.104 54.785 54.840 -0.264 0.000 0.823 80 L CB 1.734 43.571 42.059 -0.371 0.000 1.236 80 L HN 0.710 nan 8.230 nan 0.000 0.415 81 E N 3.150 123.283 120.200 -0.112 0.000 2.105 81 E HA 0.143 4.493 4.350 0.001 0.000 0.285 81 E C 0.356 176.986 176.600 0.050 0.000 1.055 81 E CA 0.371 56.754 56.400 -0.030 0.000 0.843 81 E CB 0.805 30.509 29.700 0.006 0.000 1.067 81 E HN 0.766 nan 8.360 nan 0.000 0.398 82 T N -0.893 113.698 114.554 0.061 0.000 3.037 82 T HA 0.102 4.452 4.350 0.001 0.000 0.251 82 T C 0.908 175.711 174.700 0.171 0.000 1.079 82 T CA 0.031 62.229 62.100 0.164 0.000 1.067 82 T CB 0.382 69.308 68.868 0.097 0.000 0.948 82 T HN 0.190 nan 8.240 nan 0.000 0.496 83 S N -0.491 115.256 115.700 0.078 0.000 3.144 83 S HA 0.659 5.129 4.470 0.001 0.000 0.325 83 S C 1.527 176.131 174.600 0.007 0.000 1.161 83 S CA -0.306 57.905 58.200 0.019 0.000 0.920 83 S CB 0.656 63.869 63.200 0.022 0.000 1.340 83 S HN 0.251 nan 8.310 nan 0.000 0.681 84 K N 0.592 120.989 120.400 -0.007 0.000 2.148 84 K HA 0.137 4.457 4.320 0.001 0.000 0.204 84 K C 1.908 178.515 176.600 0.011 0.000 1.050 84 K CA 2.100 58.384 56.287 -0.004 0.000 0.942 84 K CB -0.756 31.738 32.500 -0.009 0.000 0.724 84 K HN 0.419 nan 8.250 nan 0.000 0.446 85 S N -1.604 114.109 115.700 0.022 0.000 2.653 85 S HA 0.269 4.739 4.470 0.001 0.000 0.259 85 S C 1.237 175.871 174.600 0.057 0.000 1.076 85 S CA 0.665 58.887 58.200 0.037 0.000 1.051 85 S CB -0.082 63.139 63.200 0.035 0.000 0.994 85 S HN 0.828 nan 8.310 nan 0.000 0.552 86 G N 3.515 112.346 108.800 0.052 0.000 2.097 86 G HA2 0.270 4.230 3.960 0.001 0.000 0.256 86 G HA3 0.270 4.230 3.960 0.001 0.000 0.256 86 G C -0.201 174.724 174.900 0.042 0.000 1.082 86 G CA 0.110 45.246 45.100 0.060 0.000 0.956 86 G HN 0.744 nan 8.290 nan 0.000 0.420 87 R N 1.727 122.252 120.500 0.041 0.000 2.740 87 R HA 0.807 5.148 4.340 0.001 0.000 0.273 87 R C -0.664 175.591 176.300 -0.076 0.000 0.998 87 R CA -1.229 54.839 56.100 -0.054 0.000 0.900 87 R CB 2.066 32.307 30.300 -0.098 0.000 1.223 87 R HN 0.484 nan 8.270 nan 0.000 0.466 88 R N 0.919 121.297 120.500 -0.204 0.000 2.808 88 R HA 0.472 4.813 4.340 0.001 0.000 0.272 88 R C -1.430 174.711 176.300 -0.266 0.000 0.995 88 R CA -0.882 55.161 56.100 -0.095 0.000 0.917 88 R CB 2.010 32.325 30.300 0.026 0.000 1.217 88 R HN 0.525 nan 8.270 nan 0.000 0.471 89 Y N 0.244 120.584 120.300 0.065 0.000 2.499 89 Y HA 0.367 4.917 4.550 0.001 0.000 0.347 89 Y C -0.099 175.812 175.900 0.019 0.000 0.987 89 Y CA -0.752 57.376 58.100 0.046 0.000 1.044 89 Y CB 2.367 40.844 38.460 0.028 0.000 1.245 89 Y HN 0.590 nan 8.280 nan 0.000 0.461 90 E N 1.084 121.377 120.200 0.155 0.000 2.429 90 E HA 0.477 4.827 4.350 0.001 0.000 0.276 90 E C -1.683 174.955 176.600 0.064 0.000 0.953 90 E CA -1.239 55.170 56.400 0.015 0.000 0.787 90 E CB 2.439 32.050 29.700 -0.148 0.000 1.307 90 E HN 0.444 nan 8.360 nan 0.000 0.458 91 I N 1.362 121.944 120.570 0.020 0.000 2.752 91 I HA 0.065 4.235 4.170 0.001 0.000 0.287 91 I C 1.069 177.221 176.117 0.057 0.000 1.188 91 I CA 0.471 61.804 61.300 0.055 0.000 1.427 91 I CB 1.249 39.249 38.000 0.000 0.000 1.365 91 I HN 0.789 nan 8.210 nan 0.000 0.585 92 A N 6.780 129.655 122.820 0.091 0.000 2.067 92 A HA 0.207 4.527 4.320 0.001 0.000 0.217 92 A C 1.574 179.188 177.584 0.050 0.000 1.156 92 A CA 0.926 53.002 52.037 0.066 0.000 0.683 92 A CB -0.693 18.340 19.000 0.056 0.000 0.808 92 A HN 0.894 nan 8.150 nan 0.000 0.455 93 A N 0.460 123.315 122.820 0.058 0.000 3.033 93 A HA 0.407 4.727 4.320 0.001 0.000 0.250 93 A C 0.315 177.896 177.584 -0.004 0.000 1.633 93 A CA -0.119 51.945 52.037 0.044 0.000 1.290 93 A CB -0.610 18.450 19.000 0.101 0.000 1.048 93 A HN 0.446 nan 8.150 nan 0.000 0.648 94 K N 0.246 120.654 120.400 0.014 0.000 2.340 94 K HA 0.387 4.708 4.320 0.001 0.000 0.244 94 K C -0.315 176.318 176.600 0.056 0.000 0.973 94 K CA -0.754 55.541 56.287 0.014 0.000 0.828 94 K CB 1.855 34.376 32.500 0.035 0.000 1.226 94 K HN 0.488 nan 8.250 nan 0.000 0.437 95 E N 1.221 121.450 120.200 0.048 0.000 2.418 95 E HA -0.083 4.267 4.350 0.001 0.000 0.261 95 E C -0.445 176.240 176.600 0.143 0.000 1.070 95 E CA 0.209 56.654 56.400 0.075 0.000 0.931 95 E CB 0.342 30.069 29.700 0.044 0.000 0.954 95 E HN 0.383 nan 8.360 nan 0.000 0.439 96 H N 3.307 122.392 119.070 0.026 0.000 3.001 96 H HA -0.038 4.519 4.556 0.001 0.000 0.334 96 H C -0.401 174.928 175.328 0.003 0.000 1.034 96 H CA 0.633 56.656 56.048 -0.041 0.000 1.420 96 H CB 0.294 30.008 29.762 -0.079 0.000 1.405 96 H HN 0.464 nan 8.280 nan 0.000 0.593 97 H N 2.139 120.559 119.070 -1.084 0.000 3.014 97 H HA 0.311 4.868 4.556 0.001 0.000 0.337 97 H C -1.247 173.392 175.328 -1.149 0.000 1.320 97 H CA -1.061 54.398 56.048 -0.981 0.000 1.128 97 H CB 0.943 30.372 29.762 -0.554 0.000 1.862 97 H HN 0.584 nan 8.280 nan 0.000 0.536 98 D N 0.198 119.936 120.400 -1.102 0.000 2.569 98 D HA 0.345 4.986 4.640 0.001 0.000 0.266 98 D C -0.623 175.061 176.300 -1.028 0.000 1.164 98 D CA -0.396 52.957 54.000 -1.079 0.000 1.071 98 D CB 1.572 41.757 40.800 -1.025 0.000 1.183 98 D HN 0.532 nan 8.370 nan 0.000 0.613 99 H N -0.704 118.260 119.070 -0.177 0.000 2.667 99 H HA 0.465 5.021 4.556 0.001 0.000 0.353 99 H C -0.579 174.853 175.328 0.174 0.000 1.072 99 H CA -0.477 55.585 56.048 0.024 0.000 1.214 99 H CB 1.679 31.358 29.762 -0.138 0.000 1.600 99 H HN 0.072 nan 8.280 nan 0.000 0.527 100 I N 4.287 125.027 120.570 0.284 0.000 2.331 100 I HA 0.265 4.436 4.170 0.001 0.000 0.292 100 I C -0.399 175.722 176.117 0.007 0.000 0.998 100 I CA -0.215 61.128 61.300 0.071 0.000 1.267 100 I CB 0.751 38.758 38.000 0.013 0.000 1.386 100 I HN 0.423 nan 8.210 nan 0.000 0.476 101 I N 6.430 126.959 120.570 -0.068 0.000 2.410 101 I HA 0.209 4.379 4.170 0.001 0.000 0.286 101 I C -0.289 175.898 176.117 0.118 0.000 1.009 101 I CA -0.504 60.787 61.300 -0.016 0.000 1.111 101 I CB 1.763 39.701 38.000 -0.105 0.000 1.262 101 I HN 0.553 nan 8.210 nan 0.000 0.443 102 C N 7.250 126.629 119.300 0.132 0.000 2.555 102 C HA 0.191 4.652 4.460 0.001 0.000 0.385 102 C C 1.753 176.891 174.990 0.246 0.000 1.296 102 C CA -0.424 58.714 59.018 0.200 0.000 1.757 102 C CB -0.431 27.404 27.740 0.159 0.000 2.445 102 C HN 0.738 nan 8.230 nan 0.000 0.571 103 L N 4.606 126.027 121.223 0.330 0.000 2.131 103 L HA -0.052 4.288 4.340 0.001 0.000 0.210 103 L C 2.407 179.424 176.870 0.245 0.000 1.092 103 L CA 1.782 56.797 54.840 0.293 0.000 0.759 103 L CB -1.382 40.876 42.059 0.333 0.000 0.903 103 L HN 0.819 nan 8.230 nan 0.000 0.435 104 H N -0.520 118.619 119.070 0.115 0.000 2.276 104 H HA -0.079 4.477 4.556 0.001 0.000 0.307 104 H C 2.225 177.558 175.328 0.007 0.000 1.061 104 H CA 1.945 57.991 56.048 -0.004 0.000 1.336 104 H CB -0.143 29.555 29.762 -0.108 0.000 1.396 104 H HN 0.470 nan 8.280 nan 0.000 0.503 105 C N -1.638 117.720 119.300 0.097 0.000 2.865 105 C HA 0.556 5.016 4.460 0.001 0.000 0.280 105 C C 1.904 176.915 174.990 0.036 0.000 1.255 105 C CA 0.624 59.633 59.018 -0.015 0.000 1.705 105 C CB 0.248 27.933 27.740 -0.091 0.000 2.080 105 C HN 0.780 nan 8.230 nan 0.000 0.591 106 G N 1.152 109.999 108.800 0.077 0.000 2.176 106 G HA2 -0.247 3.713 3.960 0.001 0.000 0.232 106 G HA3 -0.247 3.713 3.960 0.001 0.000 0.232 106 G C 0.105 175.036 174.900 0.053 0.000 0.986 106 G CA 0.309 45.452 45.100 0.072 0.000 0.643 106 G HN 0.952 nan 8.290 nan 0.000 0.522 107 K N 0.921 121.350 120.400 0.048 0.000 2.524 107 K HA 0.279 4.599 4.320 0.001 0.000 0.279 107 K C 0.295 176.912 176.600 0.028 0.000 0.993 107 K CA 0.203 56.513 56.287 0.038 0.000 1.030 107 K CB 0.112 32.635 32.500 0.038 0.000 0.891 107 K HN 0.112 nan 8.250 nan 0.000 0.488 108 I N 6.278 126.853 120.570 0.008 0.000 2.378 108 I HA 0.313 4.483 4.170 0.001 0.000 0.291 108 I C -0.014 176.104 176.117 0.002 0.000 0.992 108 I CA -0.675 60.597 61.300 -0.047 0.000 1.154 108 I CB 1.225 39.083 38.000 -0.236 0.000 1.315 108 I HN 0.620 nan 8.210 nan 0.000 0.448 109 I N 5.404 125.995 120.570 0.034 0.000 2.389 109 I HA 0.273 4.444 4.170 0.001 0.000 0.288 109 I C 0.299 176.491 176.117 0.126 0.000 0.999 109 I CA -0.618 60.725 61.300 0.072 0.000 1.129 109 I CB 1.734 39.773 38.000 0.065 0.000 1.288 109 I HN 0.503 nan 8.210 nan 0.000 0.444 110 E N 6.375 126.627 120.200 0.087 0.000 2.331 110 E HA 0.493 4.843 4.350 0.001 0.000 0.272 110 E C -1.153 175.524 176.600 0.128 0.000 1.036 110 E CA -0.246 56.173 56.400 0.032 0.000 0.864 110 E CB 1.328 30.927 29.700 -0.168 0.000 1.035 110 E HN 0.433 nan 8.360 nan 0.000 0.408 111 F N -0.965 118.940 119.950 -0.075 0.000 2.668 111 F HA 0.748 5.276 4.527 0.001 0.000 0.309 111 F C -1.619 174.159 175.800 -0.035 0.000 1.117 111 F CA -1.172 56.799 58.000 -0.049 0.000 0.951 111 F CB 1.406 40.383 39.000 -0.037 0.000 1.323 111 F HN 0.347 nan 8.300 nan 0.000 0.451 112 A N 2.380 125.220 122.820 0.034 0.000 2.679 112 A HA 0.487 4.808 4.320 0.001 0.000 0.288 112 A C -1.991 175.684 177.584 0.151 0.000 1.160 112 A CA -0.413 51.620 52.037 -0.006 0.000 0.763 112 A CB 0.449 19.451 19.000 0.004 0.000 1.270 112 A HN 0.825 nan 8.150 nan 0.000 0.417 113 D N 3.489 124.036 120.400 0.246 0.000 2.317 113 D HA 0.502 5.142 4.640 0.001 0.000 0.234 113 D C -1.536 174.834 176.300 0.118 0.000 1.112 113 D CA -1.684 52.432 54.000 0.194 0.000 0.840 113 D CB 1.706 42.641 40.800 0.225 0.000 1.078 113 D HN 0.179 nan 8.370 nan 0.000 0.486 114 P HA -0.178 nan 4.420 nan 0.000 0.216 114 P C 0.995 178.317 177.300 0.037 0.000 1.153 114 P CA 0.936 64.067 63.100 0.051 0.000 0.858 114 P CB 0.235 31.959 31.700 0.039 0.000 0.789 115 E N -0.486 119.737 120.200 0.038 0.000 2.072 115 E HA -0.156 4.195 4.350 0.001 0.000 0.191 115 E C 1.962 178.574 176.600 0.021 0.000 0.985 115 E CA 0.916 57.330 56.400 0.023 0.000 0.801 115 E CB -0.447 29.264 29.700 0.019 0.000 0.750 115 E HN 0.139 nan 8.360 nan 0.000 0.452 116 I N 1.253 121.848 120.570 0.042 0.000 2.179 116 I HA -0.257 3.914 4.170 0.001 0.000 0.242 116 I C 2.432 178.542 176.117 -0.011 0.000 1.088 116 I CA 0.980 62.301 61.300 0.036 0.000 1.357 116 I CB -0.300 37.762 38.000 0.102 0.000 1.051 116 I HN 0.121 nan 8.210 nan 0.000 0.409 117 E N 1.055 121.255 120.200 0.001 0.000 2.070 117 E HA -0.225 4.126 4.350 0.001 0.000 0.197 117 E C 1.878 178.443 176.600 -0.059 0.000 1.004 117 E CA 1.398 57.769 56.400 -0.049 0.000 0.805 117 E CB -0.636 29.068 29.700 0.008 0.000 0.744 117 E HN 0.538 nan 8.360 nan 0.000 0.451 118 N N 0.844 119.529 118.700 -0.024 0.000 2.106 118 N HA -0.108 4.632 4.740 0.001 0.000 0.188 118 N C 1.887 177.381 175.510 -0.027 0.000 1.029 118 N CA 0.827 53.863 53.050 -0.022 0.000 0.848 118 N CB -0.445 38.037 38.487 -0.009 0.000 1.007 118 N HN 0.165 nan 8.380 nan 0.000 0.423 119 R N 1.016 121.502 120.500 -0.022 0.000 2.127 119 R HA -0.079 4.262 4.340 0.001 0.000 0.238 119 R C 2.168 178.452 176.300 -0.027 0.000 1.134 119 R CA 1.094 57.182 56.100 -0.019 0.000 0.975 119 R CB -0.188 30.106 30.300 -0.010 0.000 0.865 119 R HN 0.457 nan 8.270 nan 0.000 0.447 120 Q N -0.016 119.750 119.800 -0.057 0.000 2.084 120 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 120 Q C 1.874 177.845 176.000 -0.047 0.000 0.978 120 Q CA 1.218 56.974 55.803 -0.077 0.000 0.844 120 Q CB -0.132 28.490 28.738 -0.192 0.000 0.898 120 Q HN 0.243 nan 8.270 nan 0.000 0.426 121 N N 0.744 119.415 118.700 -0.048 0.000 2.142 121 N HA -0.157 4.583 4.740 0.001 0.000 0.186 121 N C 1.352 176.859 175.510 -0.005 0.000 1.023 121 N CA 1.238 54.274 53.050 -0.024 0.000 0.852 121 N CB 0.082 38.553 38.487 -0.027 0.000 0.998 121 N HN 0.266 nan 8.380 nan 0.000 0.424 122 E N -0.225 119.969 120.200 -0.011 0.000 2.038 122 E HA -0.148 4.203 4.350 0.001 0.000 0.195 122 E C 2.001 178.600 176.600 -0.002 0.000 1.000 122 E CA 1.344 57.738 56.400 -0.010 0.000 0.803 122 E CB -0.086 29.605 29.700 -0.015 0.000 0.750 122 E HN 0.081 nan 8.360 nan 0.000 0.448 123 V N 0.922 120.847 119.914 0.017 0.000 2.252 123 V HA -0.278 3.842 4.120 0.001 0.000 0.249 123 V C 2.360 178.540 176.094 0.144 0.000 1.056 123 V CA 1.658 63.996 62.300 0.062 0.000 1.022 123 V CB -0.507 31.366 31.823 0.084 0.000 0.641 123 V HN 0.151 nan 8.190 nan 0.000 0.445 124 V N -0.294 119.699 119.914 0.130 0.000 2.343 124 V HA -0.280 3.840 4.120 0.001 0.000 0.247 124 V C 2.394 178.583 176.094 0.158 0.000 1.051 124 V CA 2.053 64.460 62.300 0.178 0.000 1.036 124 V CB -0.780 31.091 31.823 0.080 0.000 0.654 124 V HN 0.549 nan 8.190 nan 0.000 0.451 125 K N 0.490 120.928 120.400 0.063 0.000 2.280 125 K HA -0.164 4.156 4.320 0.001 0.000 0.202 125 K C 2.402 178.988 176.600 -0.024 0.000 1.047 125 K CA 1.537 57.839 56.287 0.024 0.000 0.942 125 K CB -0.349 32.151 32.500 0.000 0.000 0.739 125 K HN 0.573 nan 8.250 nan 0.000 0.457 126 K N 0.689 121.034 120.400 -0.092 0.000 2.281 126 K HA -0.153 4.168 4.320 0.001 0.000 0.203 126 K C 1.346 177.704 176.600 -0.403 0.000 1.046 126 K CA 1.421 57.541 56.287 -0.278 0.000 0.938 126 K CB -0.789 31.461 32.500 -0.418 0.000 0.737 126 K HN 0.306 nan 8.250 nan 0.000 0.458 127 Y N 0.526 120.822 120.300 -0.006 0.000 2.485 127 Y HA 0.186 4.737 4.550 0.001 0.000 0.260 127 Y C 0.465 176.362 175.900 -0.005 0.000 1.173 127 Y CA -0.196 57.901 58.100 -0.005 0.000 1.252 127 Y CB 0.082 38.539 38.460 -0.004 0.000 1.123 127 Y HN 0.406 nan 8.280 nan 0.000 0.524 128 Q N -0.650 119.199 119.800 0.082 0.000 2.475 128 Q HA -0.221 4.120 4.340 0.001 0.000 0.280 128 Q C 0.139 176.180 176.000 0.069 0.000 1.234 128 Q CA 0.400 56.235 55.803 0.054 0.000 0.873 128 Q CB -1.672 27.088 28.738 0.036 0.000 1.256 128 Q HN 0.468 nan 8.270 nan 0.000 0.475 129 A N 0.979 123.855 122.820 0.093 0.000 2.269 129 A HA 0.697 5.018 4.320 0.001 0.000 0.327 129 A C -0.177 177.433 177.584 0.043 0.000 1.112 129 A CA -0.498 51.579 52.037 0.066 0.000 0.865 129 A CB 1.244 20.288 19.000 0.073 0.000 1.227 129 A HN 0.196 nan 8.150 nan 0.000 0.498 130 K N 0.967 121.383 120.400 0.027 0.000 2.358 130 K HA 0.461 4.781 4.320 0.001 0.000 0.260 130 K C -1.531 175.078 176.600 0.014 0.000 0.956 130 K CA -0.637 55.660 56.287 0.017 0.000 0.834 130 K CB 1.020 33.526 32.500 0.010 0.000 1.102 130 K HN 0.539 nan 8.250 nan 0.000 0.431 131 L N 6.852 128.083 121.223 0.013 0.000 2.369 131 L HA 0.101 4.442 4.340 0.001 0.000 0.279 131 L C 0.570 177.447 176.870 0.011 0.000 1.108 131 L CA 0.263 55.111 54.840 0.014 0.000 0.852 131 L CB 0.413 42.477 42.059 0.008 0.000 1.169 131 L HN 0.775 nan 8.230 nan 0.000 0.452 132 I N 2.206 122.784 120.570 0.013 0.000 2.685 132 I HA 0.162 4.332 4.170 0.001 0.000 0.251 132 I C 0.937 177.052 176.117 -0.004 0.000 1.102 132 I CA 1.045 62.345 61.300 0.000 0.000 1.442 132 I CB -0.780 37.217 38.000 -0.004 0.000 1.194 132 I HN 0.771 nan 8.210 nan 0.000 0.448 133 S N 0.439 116.148 115.700 0.016 0.000 2.672 133 S HA 0.556 5.027 4.470 0.001 0.000 0.271 133 S C -0.925 173.722 174.600 0.080 0.000 1.171 133 S CA -0.750 57.445 58.200 -0.010 0.000 0.817 133 S CB 2.556 65.714 63.200 -0.069 0.000 1.150 133 S HN 0.471 nan 8.310 nan 0.000 0.478 134 H N -0.382 118.670 119.070 -0.030 0.000 3.017 134 H HA 0.716 5.273 4.556 0.001 0.000 0.346 134 H C -2.342 173.001 175.328 0.025 0.000 1.286 134 H CA -0.517 55.529 56.048 -0.003 0.000 1.120 134 H CB 1.519 31.278 29.762 -0.006 0.000 1.860 134 H HN 0.674 nan 8.280 nan 0.000 0.542 135 D N 1.799 122.270 120.400 0.118 0.000 2.620 135 D HA 0.338 4.978 4.640 0.001 0.000 0.252 135 D C -0.935 175.438 176.300 0.122 0.000 1.207 135 D CA -0.447 53.588 54.000 0.057 0.000 0.884 135 D CB 1.297 42.118 40.800 0.034 0.000 1.262 135 D HN 0.500 nan 8.370 nan 0.000 0.552 136 M N 4.223 123.896 119.600 0.122 0.000 2.224 136 M HA 0.296 4.776 4.480 0.001 0.000 0.281 136 M C -1.869 174.488 176.300 0.095 0.000 1.025 136 M CA -0.469 54.915 55.300 0.140 0.000 0.954 136 M CB 1.755 34.489 32.600 0.223 0.000 1.639 136 M HN 0.527 nan 8.290 nan 0.000 0.461 137 K N 4.785 125.210 120.400 0.042 0.000 2.498 137 K HA 0.711 5.032 4.320 0.001 0.000 0.254 137 K C -1.668 174.817 176.600 -0.191 0.000 0.933 137 K CA -0.886 55.350 56.287 -0.086 0.000 0.806 137 K CB 2.657 34.988 32.500 -0.281 0.000 1.301 137 K HN 0.725 nan 8.250 nan 0.000 0.432 138 M N 2.870 122.347 119.600 -0.205 0.000 2.243 138 M HA 0.390 4.870 4.480 0.001 0.000 0.324 138 M C -1.406 174.725 176.300 -0.282 0.000 1.031 138 M CA -0.720 54.478 55.300 -0.170 0.000 0.949 138 M CB 1.186 33.730 32.600 -0.093 0.000 1.615 138 M HN 0.483 nan 8.290 nan 0.000 0.430 139 F N 3.031 122.992 119.950 0.019 0.000 2.410 139 F HA 0.631 5.158 4.527 0.001 0.000 0.349 139 F C 0.325 176.117 175.800 -0.013 0.000 1.117 139 F CA -0.721 57.291 58.000 0.021 0.000 1.104 139 F CB 1.170 40.181 39.000 0.018 0.000 1.122 139 F HN 0.345 nan 8.300 nan 0.000 0.483 140 V N -0.713 119.313 119.914 0.186 0.000 3.167 140 V HA 0.608 4.729 4.120 0.001 0.000 0.310 140 V C -1.785 174.478 176.094 0.282 0.000 1.207 140 V CA -1.144 61.219 62.300 0.105 0.000 1.059 140 V CB 2.170 34.032 31.823 0.065 0.000 1.079 140 V HN 0.603 nan 8.190 nan 0.000 0.446 141 W N 1.814 123.152 121.300 0.063 0.000 2.314 141 W HA 0.673 5.333 4.660 0.001 0.000 0.310 141 W C 0.488 177.040 176.519 0.055 0.000 1.075 141 W CA -1.471 55.917 57.345 0.072 0.000 1.253 141 W CB 0.957 30.452 29.460 0.058 0.000 1.238 141 W HN 1.142 nan 8.180 nan 0.000 0.440 142 C N 2.171 121.627 119.300 0.260 0.000 2.656 142 C HA 0.257 4.717 4.460 0.001 0.000 0.391 142 C C 2.047 177.112 174.990 0.125 0.000 1.300 142 C CA -0.682 58.424 59.018 0.146 0.000 2.302 142 C CB 0.678 28.477 27.740 0.097 0.000 2.655 142 C HN 0.929 nan 8.230 nan 0.000 0.656 143 K N 0.852 121.302 120.400 0.082 0.000 2.113 143 K HA -0.215 4.106 4.320 0.001 0.000 0.208 143 K C 1.737 178.367 176.600 0.050 0.000 1.047 143 K CA 2.586 58.912 56.287 0.065 0.000 0.928 143 K CB -0.137 32.388 32.500 0.041 0.000 0.716 143 K HN 0.838 nan 8.250 nan 0.000 0.446 144 E N 0.166 120.387 120.200 0.034 0.000 2.107 144 E HA -0.098 4.252 4.350 0.001 0.000 0.191 144 E C 1.938 178.537 176.600 -0.002 0.000 0.982 144 E CA 1.168 57.574 56.400 0.010 0.000 0.809 144 E CB -0.237 29.461 29.700 -0.004 0.000 0.756 144 E HN 0.323 nan 8.360 nan 0.000 0.459 145 C N 0.564 119.871 119.300 0.011 0.000 2.456 145 C HA -0.011 4.449 4.460 0.001 0.000 0.279 145 C C 2.264 177.275 174.990 0.036 0.000 1.427 145 C CA 0.379 59.395 59.018 -0.002 0.000 1.778 145 C CB -0.620 27.143 27.740 0.038 0.000 1.842 145 C HN 0.454 nan 8.230 nan 0.000 0.531 146 Q N 0.090 119.929 119.800 0.065 0.000 2.163 146 Q HA -0.094 4.246 4.340 0.001 0.000 0.198 146 Q C 1.965 177.988 176.000 0.038 0.000 0.954 146 Q CA 0.940 56.787 55.803 0.073 0.000 0.851 146 Q CB -0.024 28.796 28.738 0.137 0.000 0.928 146 Q HN 0.687 nan 8.270 nan 0.000 0.459 147 E N 0.667 120.884 120.200 0.028 0.000 2.106 147 E HA -0.083 4.267 4.350 0.001 0.000 0.192 147 E C 1.016 177.615 176.600 -0.000 0.000 0.984 147 E CA 0.231 56.639 56.400 0.014 0.000 0.806 147 E CB 0.092 29.798 29.700 0.010 0.000 0.750 147 E HN 0.043 nan 8.360 nan 0.000 0.458 148 S N 0.000 115.693 115.700 -0.011 0.000 2.498 148 S HA 0.000 4.470 4.470 0.001 0.000 0.327 148 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 148 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517