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 2nrm_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADFDAVLKXW GPVEADYTTI GGLVLTRLFK EHPETQKLFP KFAGIAQADI DATA SEQUENCE AGNAAVSAHG ATVLKKLGEL LKAKGSHAAI LKPLANSHAT KHKIPINNFK DATA SEQUENCE LISEVLVKVM QEKAGLDAGG QTALRNVMGI IIADLEANYK ELGFSG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.075 0.000 1.274 2 A CA 0.000 52.095 52.037 0.097 0.000 0.836 2 A CB 0.000 19.033 19.000 0.056 0.000 0.831 3 D N 0.082 120.505 120.400 0.039 0.000 2.224 3 D HA 0.024 4.965 4.640 0.502 0.000 0.205 3 D C 1.431 177.633 176.300 -0.164 0.000 0.965 3 D CA 1.078 55.019 54.000 -0.098 0.000 0.852 3 D CB -0.287 40.397 40.800 -0.195 0.000 0.947 3 D HN 0.508 nan 8.370 nan 0.000 0.494 4 F N 1.513 121.424 119.950 -0.066 0.000 2.102 4 F HA -0.119 4.707 4.527 0.497 0.000 0.298 4 F C 2.261 178.016 175.800 -0.075 0.000 1.105 4 F CA 0.863 58.803 58.000 -0.100 0.000 1.239 4 F CB -0.191 38.758 39.000 -0.084 0.000 0.991 4 F HN -0.120 nan 8.300 nan 0.000 0.474 5 D N 0.263 120.754 120.400 0.151 0.000 2.144 5 D HA -0.131 4.810 4.640 0.502 0.000 0.200 5 D C 2.333 178.656 176.300 0.039 0.000 0.978 5 D CA 1.330 55.375 54.000 0.076 0.000 0.833 5 D CB -0.405 40.437 40.800 0.070 0.000 0.961 5 D HN 0.277 nan 8.370 nan 0.000 0.470 6 A N 0.886 123.719 122.820 0.021 0.000 1.902 6 A HA -0.130 4.491 4.320 0.502 0.000 0.217 6 A C 2.554 180.142 177.584 0.007 0.000 1.181 6 A CA 1.063 53.105 52.037 0.007 0.000 0.623 6 A CB -0.738 18.256 19.000 -0.011 0.000 0.818 6 A HN 0.131 nan 8.150 nan 0.000 0.443 7 V N 0.166 120.065 119.914 -0.024 0.000 2.407 7 V HA -0.243 4.178 4.120 0.502 0.000 0.248 7 V C 2.476 178.607 176.094 0.063 0.000 1.055 7 V CA 1.791 64.090 62.300 -0.002 0.000 1.049 7 V CB -0.761 31.009 31.823 -0.090 0.000 0.662 7 V HN 0.567 nan 8.190 nan 0.000 0.455 8 L N -0.684 120.551 121.223 0.019 0.000 2.265 8 L HA -0.130 4.511 4.340 0.502 0.000 0.215 8 L C 1.537 178.483 176.870 0.127 0.000 1.117 8 L CA 1.067 55.949 54.840 0.071 0.000 0.782 8 L CB -0.489 41.581 42.059 0.019 0.000 0.914 8 L HN 0.325 nan 8.230 nan 0.000 0.441 12 G N 2.842 111.668 108.800 0.042 0.000 2.529 12 G HA2 -0.265 3.996 3.960 0.502 0.000 0.219 12 G HA3 -0.265 3.996 3.960 0.502 0.000 0.219 12 G C -0.806 173.982 174.900 -0.187 0.000 1.177 12 G CA 1.757 46.823 45.100 -0.056 0.000 0.773 12 G HN 0.158 nan 8.290 nan 0.000 0.573 13 P HA 0.054 nan 4.420 nan 0.000 0.223 13 P C 1.916 179.008 177.300 -0.347 0.000 1.151 13 P CA 0.363 63.333 63.100 -0.218 0.000 0.787 13 P CB 0.119 31.727 31.700 -0.154 0.000 0.788 14 V N 1.286 120.875 119.914 -0.541 0.000 2.255 14 V HA -0.220 4.201 4.120 0.502 0.000 0.243 14 V C 2.405 177.923 176.094 -0.961 0.000 1.038 14 V CA 2.217 64.046 62.300 -0.784 0.000 1.008 14 V CB -1.491 29.513 31.823 -1.365 0.000 0.645 14 V HN 0.270 nan 8.190 nan 0.000 0.449 15 E N 1.455 120.971 120.200 -1.139 0.000 2.347 15 E HA -0.064 4.587 4.350 0.502 0.000 0.196 15 E C 1.970 178.126 176.600 -0.739 0.000 1.008 15 E CA 1.054 56.626 56.400 -1.380 0.000 0.852 15 E CB -0.339 28.956 29.700 -0.675 0.000 0.783 15 E HN 0.491 nan 8.360 nan 0.000 0.505 16 A N 1.411 123.957 122.820 -0.457 0.000 1.972 16 A HA -0.156 4.465 4.320 0.502 0.000 0.219 16 A C 1.148 178.593 177.584 -0.233 0.000 1.169 16 A CA 1.520 53.399 52.037 -0.263 0.000 0.635 16 A CB 0.011 18.896 19.000 -0.192 0.000 0.810 16 A HN 0.275 nan 8.150 nan 0.000 0.446 17 D N -2.660 117.569 120.400 -0.285 0.000 2.668 17 D HA 0.252 5.193 4.640 0.502 0.000 0.247 17 D C -0.242 175.990 176.300 -0.113 0.000 1.268 17 D CA -0.545 53.362 54.000 -0.155 0.000 0.842 17 D CB -0.310 40.425 40.800 -0.109 0.000 1.399 17 D HN 0.112 nan 8.370 nan 0.000 0.530 18 Y N 0.497 120.740 120.300 -0.096 0.000 2.274 18 Y HA -0.139 4.388 4.550 -0.038 0.000 0.290 18 Y C 2.402 178.255 175.900 -0.080 0.000 1.145 18 Y CA 1.354 59.396 58.100 -0.097 0.000 1.203 18 Y CB -0.306 38.126 38.460 -0.047 0.000 0.984 18 Y HN 0.255 nan 8.280 nan 0.000 0.533 19 T N -1.269 113.344 114.554 0.099 0.000 2.770 19 T HA -0.142 4.510 4.350 0.502 0.000 0.263 19 T C 1.967 176.661 174.700 -0.009 0.000 1.039 19 T CA 1.980 64.101 62.100 0.034 0.000 1.142 19 T CB -0.506 68.378 68.868 0.028 0.000 0.868 19 T HN 0.309 nan 8.240 nan 0.000 0.435 20 T N 2.563 117.102 114.554 -0.025 0.000 2.737 20 T HA -0.005 4.646 4.350 0.502 0.000 0.265 20 T C 1.939 176.601 174.700 -0.063 0.000 1.038 20 T CA 0.776 62.847 62.100 -0.048 0.000 1.144 20 T CB -0.249 68.586 68.868 -0.055 0.000 0.866 20 T HN 0.178 nan 8.240 nan 0.000 0.434 21 I N 1.554 122.081 120.570 -0.071 0.000 2.315 21 I HA -0.026 4.445 4.170 0.502 0.000 0.248 21 I C 2.861 178.935 176.117 -0.071 0.000 1.117 21 I CA 1.120 62.366 61.300 -0.089 0.000 1.404 21 I CB -1.870 36.047 38.000 -0.139 0.000 1.071 21 I HN 0.297 nan 8.210 nan 0.000 0.419 22 G N 0.956 109.731 108.800 -0.042 0.000 2.418 22 G HA2 -0.182 4.079 3.960 0.502 0.000 0.217 22 G HA3 -0.182 4.079 3.960 0.502 0.000 0.217 22 G C 1.753 176.592 174.900 -0.101 0.000 1.158 22 G CA 0.855 45.922 45.100 -0.056 0.000 0.771 22 G HN 0.465 nan 8.290 nan 0.000 0.545 23 G N 0.766 109.508 108.800 -0.096 0.000 2.408 23 G HA2 -0.115 4.147 3.960 0.502 0.000 0.217 23 G HA3 -0.115 4.147 3.960 0.502 0.000 0.217 23 G C 1.804 176.622 174.900 -0.138 0.000 1.150 23 G CA 0.648 45.671 45.100 -0.127 0.000 0.776 23 G HN 0.420 nan 8.290 nan 0.000 0.542 24 L N 0.193 121.351 121.223 -0.109 0.000 2.046 24 L HA -0.105 4.537 4.340 0.502 0.000 0.208 24 L C 2.999 179.796 176.870 -0.122 0.000 1.077 24 L CA 0.551 55.329 54.840 -0.103 0.000 0.747 24 L CB -0.513 41.496 42.059 -0.083 0.000 0.896 24 L HN 0.098 nan 8.230 nan 0.000 0.432 25 V N 0.116 119.956 119.914 -0.124 0.000 2.261 25 V HA -0.295 4.126 4.120 0.502 0.000 0.246 25 V C 2.364 178.321 176.094 -0.227 0.000 1.047 25 V CA 1.757 63.980 62.300 -0.129 0.000 1.015 25 V CB -0.372 31.399 31.823 -0.087 0.000 0.642 25 V HN 0.337 nan 8.190 nan 0.000 0.446 26 L N -0.506 120.523 121.223 -0.323 0.000 2.093 26 L HA -0.143 4.498 4.340 0.502 0.000 0.208 26 L C 2.635 179.048 176.870 -0.762 0.000 1.085 26 L CA 1.770 56.215 54.840 -0.658 0.000 0.755 26 L CB -1.015 40.639 42.059 -0.675 0.000 0.904 26 L HN 0.371 nan 8.230 nan 0.000 0.435 27 T N -0.689 113.630 114.554 -0.392 0.000 2.684 27 T HA -0.258 4.394 4.350 0.502 0.000 0.267 27 T C 2.031 176.640 174.700 -0.151 0.000 1.036 27 T CA 1.555 63.528 62.100 -0.211 0.000 1.148 27 T CB -0.202 68.592 68.868 -0.123 0.000 0.863 27 T HN 0.254 nan 8.240 nan 0.000 0.436 28 R N 0.236 120.647 120.500 -0.148 0.000 2.092 28 R HA 0.012 4.653 4.340 0.502 0.000 0.231 28 R C 2.377 178.644 176.300 -0.054 0.000 1.119 28 R CA 0.822 56.873 56.100 -0.081 0.000 0.970 28 R CB -0.450 29.811 30.300 -0.064 0.000 0.864 28 R HN 0.265 nan 8.270 nan 0.000 0.440 29 L N 0.234 121.385 121.223 -0.120 0.000 2.012 29 L HA -0.165 4.476 4.340 0.502 0.000 0.210 29 L C 1.702 178.654 176.870 0.137 0.000 1.073 29 L CA 1.840 56.677 54.840 -0.006 0.000 0.748 29 L CB -0.531 41.423 42.059 -0.175 0.000 0.891 29 L HN 0.121 nan 8.230 nan 0.000 0.431 30 F N -0.135 119.842 119.950 0.046 0.000 2.259 30 F HA -0.080 4.752 4.527 0.508 0.000 0.298 30 F C 2.462 178.269 175.800 0.011 0.000 1.088 30 F CA 1.209 59.233 58.000 0.039 0.000 1.358 30 F CB -1.195 37.802 39.000 -0.004 0.000 1.040 30 F HN 0.147 nan 8.300 nan 0.000 0.505 31 K N 1.039 121.526 120.400 0.145 0.000 2.002 31 K HA -0.162 4.460 4.320 0.502 0.000 0.209 31 K C 1.770 178.360 176.600 -0.017 0.000 1.048 31 K CA 1.850 58.165 56.287 0.047 0.000 0.930 31 K CB -0.419 32.083 32.500 0.004 0.000 0.714 31 K HN 0.265 nan 8.250 nan 0.000 0.438 32 E N -1.040 119.106 120.200 -0.090 0.000 2.285 32 E HA -0.063 4.588 4.350 0.502 0.000 0.194 32 E C -0.077 176.175 176.600 -0.581 0.000 0.997 32 E CA 0.556 56.756 56.400 -0.333 0.000 0.845 32 E CB 0.137 29.588 29.700 -0.415 0.000 0.782 32 E HN 0.397 nan 8.360 nan 0.000 0.491 33 H N -0.251 118.871 119.070 0.087 0.000 2.429 33 H HA 0.130 4.986 4.556 0.500 0.000 0.231 33 H C -2.014 173.396 175.328 0.136 0.000 1.416 33 H CA -1.634 54.472 56.048 0.097 0.000 1.443 33 H CB 0.984 30.804 29.762 0.097 0.000 1.591 33 H HN 0.069 nan 8.280 nan 0.000 0.507 34 P HA -0.159 nan 4.420 nan 0.000 0.222 34 P C 1.458 178.825 177.300 0.112 0.000 1.147 34 P CA 0.975 64.151 63.100 0.126 0.000 0.790 34 P CB 0.485 32.224 31.700 0.065 0.000 0.780 35 E N 0.976 121.249 120.200 0.122 0.000 2.268 35 E HA -0.146 4.506 4.350 0.502 0.000 0.195 35 E C 1.499 178.168 176.600 0.115 0.000 0.995 35 E CA 1.906 58.363 56.400 0.094 0.000 0.836 35 E CB -1.681 28.069 29.700 0.083 0.000 0.763 35 E HN 0.319 nan 8.360 nan 0.000 0.491 36 T N -1.652 113.021 114.554 0.199 0.000 2.951 36 T HA -0.156 4.495 4.350 0.502 0.000 0.268 36 T C 1.996 176.881 174.700 0.308 0.000 1.073 36 T CA 1.230 63.494 62.100 0.273 0.000 1.134 36 T CB -0.218 68.886 68.868 0.393 0.000 0.884 36 T HN 0.232 nan 8.240 nan 0.000 0.479 37 Q N 0.771 120.626 119.800 0.091 0.000 2.170 37 Q HA -0.114 4.527 4.340 0.502 0.000 0.203 37 Q C 1.849 177.787 176.000 -0.103 0.000 0.976 37 Q CA 1.201 56.766 55.803 -0.397 0.000 0.858 37 Q CB -0.074 28.300 28.738 -0.607 0.000 0.907 37 Q HN 0.424 nan 8.270 nan 0.000 0.433 38 K N 0.143 120.528 120.400 -0.026 0.000 2.283 38 K HA -0.072 4.549 4.320 0.502 0.000 0.202 38 K C 1.562 178.152 176.600 -0.017 0.000 1.048 38 K CA 0.738 57.015 56.287 -0.018 0.000 0.948 38 K CB -0.007 32.488 32.500 -0.008 0.000 0.742 38 K HN 0.241 nan 8.250 nan 0.000 0.458 39 L N -0.444 120.776 121.223 -0.005 0.000 2.552 39 L HA 0.080 4.721 4.340 0.502 0.000 0.227 39 L C -0.137 176.550 176.870 -0.305 0.000 1.146 39 L CA 0.127 54.886 54.840 -0.135 0.000 0.858 39 L CB 0.026 41.988 42.059 -0.161 0.000 0.969 39 L HN 0.028 nan 8.230 nan 0.000 0.451 40 F N -0.224 119.662 119.950 -0.107 0.000 2.310 40 F HA 0.311 5.141 4.527 0.504 0.000 0.365 40 F C -1.544 174.106 175.800 -0.250 0.000 1.080 40 F CA -2.070 55.806 58.000 -0.207 0.000 1.187 40 F CB 0.617 39.543 39.000 -0.123 0.000 1.465 40 F HN -0.200 nan 8.300 nan 0.000 0.496 41 P HA -0.176 nan 4.420 nan 0.000 0.219 41 P C 1.135 178.359 177.300 -0.126 0.000 1.146 41 P CA 1.474 64.515 63.100 -0.099 0.000 0.808 41 P CB 0.191 31.832 31.700 -0.099 0.000 0.779 42 K N -2.011 118.234 120.400 -0.259 0.000 2.283 42 K HA -0.030 4.591 4.320 0.502 0.000 0.202 42 K C 1.021 177.540 176.600 -0.135 0.000 1.048 42 K CA 1.069 57.179 56.287 -0.295 0.000 0.948 42 K CB -0.222 31.965 32.500 -0.522 0.000 0.742 42 K HN 0.201 nan 8.250 nan 0.000 0.458 43 F N 0.190 120.126 119.950 -0.024 0.000 2.727 43 F HA 0.322 5.148 4.527 0.498 0.000 0.302 43 F C 0.894 176.601 175.800 -0.154 0.000 1.107 43 F CA -1.378 56.565 58.000 -0.095 0.000 1.277 43 F CB -0.611 38.291 39.000 -0.163 0.000 1.079 43 F HN -0.244 nan 8.300 nan 0.000 0.594 44 A N 0.464 123.294 122.820 0.017 0.000 2.567 44 A HA 0.391 5.012 4.320 0.502 0.000 0.240 44 A C 1.626 179.196 177.584 -0.023 0.000 1.053 44 A CA 1.131 53.142 52.037 -0.043 0.000 0.755 44 A CB -0.793 18.185 19.000 -0.037 0.000 0.978 44 A HN 1.071 nan 8.150 nan 0.000 0.507 45 G N 1.530 110.308 108.800 -0.038 0.000 2.241 45 G HA2 -0.218 4.043 3.960 0.502 0.000 0.244 45 G HA3 -0.218 4.043 3.960 0.502 0.000 0.244 45 G C 0.252 175.145 174.900 -0.012 0.000 0.998 45 G CA 0.115 45.204 45.100 -0.019 0.000 0.621 45 G HN 0.885 nan 8.290 nan 0.000 0.519 46 I N 2.497 123.061 120.570 -0.011 0.000 2.598 46 I HA 0.397 4.869 4.170 0.502 0.000 0.284 46 I C 1.410 177.520 176.117 -0.012 0.000 1.140 46 I CA 0.104 61.402 61.300 -0.003 0.000 1.420 46 I CB 0.980 38.983 38.000 0.005 0.000 1.387 46 I HN 0.412 nan 8.210 nan 0.000 0.553 47 A N 5.435 128.251 122.820 -0.005 0.000 2.565 47 A HA -0.072 4.549 4.320 0.502 0.000 0.237 47 A C 1.227 178.811 177.584 0.000 0.000 1.053 47 A CA -0.139 51.896 52.037 -0.003 0.000 0.755 47 A CB 0.337 19.336 19.000 -0.002 0.000 0.980 47 A HN 0.819 nan 8.150 nan 0.000 0.506 48 Q N 2.794 122.598 119.800 0.006 0.000 2.152 48 Q HA -0.177 4.464 4.340 0.502 0.000 0.206 48 Q C 1.966 177.972 176.000 0.009 0.000 0.985 48 Q CA 2.822 58.636 55.803 0.019 0.000 0.863 48 Q CB -0.468 28.283 28.738 0.022 0.000 0.904 48 Q HN 0.953 nan 8.270 nan 0.000 0.422 49 A N -0.027 122.794 122.820 0.001 0.000 2.125 49 A HA -0.125 4.496 4.320 0.502 0.000 0.219 49 A C 1.146 178.725 177.584 -0.008 0.000 1.156 49 A CA 1.596 53.631 52.037 -0.004 0.000 0.671 49 A CB -0.266 18.731 19.000 -0.005 0.000 0.794 49 A HN 0.428 nan 8.150 nan 0.000 0.459 50 D N -0.751 119.644 120.400 -0.008 0.000 2.349 50 D HA 0.151 5.092 4.640 0.502 0.000 0.214 50 D C 1.524 177.809 176.300 -0.024 0.000 1.063 50 D CA 0.095 54.087 54.000 -0.014 0.000 0.847 50 D CB -0.022 40.772 40.800 -0.010 0.000 0.933 50 D HN 0.508 nan 8.370 nan 0.000 0.513 51 I N 1.105 121.663 120.570 -0.020 0.000 2.353 51 I HA -0.170 4.301 4.170 0.502 0.000 0.248 51 I C 2.413 178.492 176.117 -0.063 0.000 1.119 51 I CA 0.672 61.950 61.300 -0.036 0.000 1.417 51 I CB -0.120 37.895 38.000 0.025 0.000 1.078 51 I HN -0.070 nan 8.210 nan 0.000 0.421 52 A N 0.890 123.681 122.820 -0.048 0.000 1.940 52 A HA -0.129 4.492 4.320 0.502 0.000 0.219 52 A C 2.268 179.817 177.584 -0.058 0.000 1.176 52 A CA 1.919 53.922 52.037 -0.057 0.000 0.631 52 A CB -1.183 17.790 19.000 -0.044 0.000 0.814 52 A HN 0.473 nan 8.150 nan 0.000 0.446 53 G N -1.046 107.726 108.800 -0.047 0.000 2.985 53 G HA2 0.027 4.288 3.960 0.502 0.000 0.209 53 G HA3 0.027 4.288 3.960 0.502 0.000 0.209 53 G C 0.462 175.336 174.900 -0.043 0.000 1.165 53 G CA -0.115 44.962 45.100 -0.040 0.000 0.776 53 G HN 0.447 nan 8.290 nan 0.000 0.541 54 N N 1.065 119.726 118.700 -0.064 0.000 2.408 54 N HA 0.321 5.362 4.740 0.502 0.000 0.257 54 N C 1.356 176.822 175.510 -0.073 0.000 1.064 54 N CA 0.215 53.224 53.050 -0.070 0.000 0.952 54 N CB 1.606 40.030 38.487 -0.106 0.000 1.093 54 N HN -0.020 nan 8.380 nan 0.000 0.490 55 A N 4.076 126.877 122.820 -0.032 0.000 1.969 55 A HA -0.039 4.582 4.320 0.502 0.000 0.218 55 A C 2.045 179.633 177.584 0.007 0.000 1.169 55 A CA 1.625 53.655 52.037 -0.012 0.000 0.635 55 A CB -0.463 18.542 19.000 0.009 0.000 0.810 55 A HN 0.756 nan 8.150 nan 0.000 0.445 56 A N -0.500 122.338 122.820 0.030 0.000 1.898 56 A HA 0.043 4.664 4.320 0.502 0.000 0.216 56 A C 2.201 179.826 177.584 0.069 0.000 1.181 56 A CA 1.637 53.750 52.037 0.127 0.000 0.620 56 A CB -0.833 18.311 19.000 0.240 0.000 0.819 56 A HN 0.340 nan 8.150 nan 0.000 0.442 57 V N -0.055 119.685 119.914 -0.291 0.000 2.295 57 V HA -0.229 4.192 4.120 0.502 0.000 0.246 57 V C 2.794 178.766 176.094 -0.203 0.000 1.049 57 V CA 2.399 64.329 62.300 -0.615 0.000 1.024 57 V CB -0.843 30.564 31.823 -0.693 0.000 0.648 57 V HN 0.556 nan 8.190 nan 0.000 0.447 58 S N 0.126 115.751 115.700 -0.126 0.000 2.382 58 S HA -0.150 4.621 4.470 0.502 0.000 0.228 58 S C 2.203 176.798 174.600 -0.008 0.000 1.027 58 S CA 1.344 59.503 58.200 -0.069 0.000 0.991 58 S CB -0.480 62.687 63.200 -0.055 0.000 0.823 58 S HN 0.652 nan 8.310 nan 0.000 0.469 59 A N 1.042 123.886 122.820 0.041 0.000 1.902 59 A HA -0.178 4.443 4.320 0.502 0.000 0.217 59 A C 1.914 179.565 177.584 0.112 0.000 1.181 59 A CA 2.029 54.113 52.037 0.079 0.000 0.623 59 A CB -0.897 18.167 19.000 0.106 0.000 0.818 59 A HN 0.592 nan 8.150 nan 0.000 0.443 60 H N -0.427 118.711 119.070 0.112 0.000 2.389 60 H HA 0.039 4.904 4.556 0.516 0.000 0.299 60 H C 2.149 177.528 175.328 0.086 0.000 1.081 60 H CA 1.550 57.691 56.048 0.156 0.000 1.345 60 H CB -0.524 29.437 29.762 0.331 0.000 1.393 60 H HN 0.337 nan 8.280 nan 0.000 0.520 61 G N -0.065 108.693 108.800 -0.069 0.000 2.422 61 G HA2 -0.271 3.990 3.960 0.502 0.000 0.218 61 G HA3 -0.271 3.990 3.960 0.502 0.000 0.218 61 G C 1.910 176.740 174.900 -0.117 0.000 1.146 61 G CA 0.887 45.911 45.100 -0.127 0.000 0.769 61 G HN 0.590 nan 8.290 nan 0.000 0.547 62 A N 0.352 123.127 122.820 -0.076 0.000 1.902 62 A HA -0.034 4.587 4.320 0.502 0.000 0.217 62 A C 2.528 180.005 177.584 -0.178 0.000 1.181 62 A CA 2.455 54.445 52.037 -0.078 0.000 0.623 62 A CB -1.016 17.983 19.000 -0.002 0.000 0.818 62 A HN 0.292 nan 8.150 nan 0.000 0.443 63 T N -0.197 114.261 114.554 -0.159 0.000 2.684 63 T HA -0.152 4.499 4.350 0.502 0.000 0.267 63 T C 1.887 176.488 174.700 -0.166 0.000 1.036 63 T CA 1.713 63.721 62.100 -0.153 0.000 1.148 63 T CB -0.506 68.290 68.868 -0.120 0.000 0.863 63 T HN 0.174 nan 8.240 nan 0.000 0.436 64 V N 1.449 121.232 119.914 -0.218 0.000 2.261 64 V HA -0.128 4.293 4.120 0.502 0.000 0.246 64 V C 2.500 178.576 176.094 -0.030 0.000 1.047 64 V CA 1.597 63.843 62.300 -0.091 0.000 1.015 64 V CB -0.671 31.111 31.823 -0.069 0.000 0.642 64 V HN 0.442 nan 8.190 nan 0.000 0.446 65 L N -0.725 120.465 121.223 -0.055 0.000 2.141 65 L HA -0.153 4.488 4.340 0.502 0.000 0.209 65 L C 2.564 179.369 176.870 -0.107 0.000 1.094 65 L CA 1.461 56.337 54.840 0.059 0.000 0.763 65 L CB -0.622 41.509 42.059 0.119 0.000 0.908 65 L HN 0.294 nan 8.230 nan 0.000 0.437 66 K N 0.241 120.333 120.400 -0.513 0.000 2.057 66 K HA -0.234 4.387 4.320 0.502 0.000 0.207 66 K C 2.163 178.693 176.600 -0.116 0.000 1.049 66 K CA 1.310 57.293 56.287 -0.507 0.000 0.931 66 K CB -0.074 32.164 32.500 -0.437 0.000 0.714 66 K HN -0.025 nan 8.250 nan 0.000 0.440 67 K N 1.391 121.756 120.400 -0.060 0.000 2.057 67 K HA -0.131 4.491 4.320 0.502 0.000 0.207 67 K C 1.880 178.494 176.600 0.024 0.000 1.049 67 K CA 0.973 57.262 56.287 0.004 0.000 0.931 67 K CB -0.441 32.074 32.500 0.026 0.000 0.714 67 K HN -0.018 nan 8.250 nan 0.000 0.440 68 L N 0.433 121.690 121.223 0.057 0.000 2.017 68 L HA 0.019 4.660 4.340 0.502 0.000 0.208 68 L C 2.124 178.943 176.870 -0.084 0.000 1.073 68 L CA 2.412 57.270 54.840 0.030 0.000 0.745 68 L CB -1.325 40.820 42.059 0.142 0.000 0.894 68 L HN 0.348 nan 8.230 nan 0.000 0.432 69 G N -1.272 107.567 108.800 0.065 0.000 2.442 69 G HA2 -0.325 3.936 3.960 0.502 0.000 0.219 69 G HA3 -0.325 3.936 3.960 0.502 0.000 0.219 69 G C 1.490 176.378 174.900 -0.020 0.000 1.141 69 G CA 0.779 45.876 45.100 -0.004 0.000 0.763 69 G HN 0.556 nan 8.290 nan 0.000 0.554 70 E N -0.259 119.957 120.200 0.028 0.000 2.058 70 E HA -0.151 4.501 4.350 0.502 0.000 0.194 70 E C 2.395 178.999 176.600 0.008 0.000 0.997 70 E CA 1.039 57.452 56.400 0.022 0.000 0.801 70 E CB -0.201 29.513 29.700 0.024 0.000 0.746 70 E HN 0.336 nan 8.360 nan 0.000 0.450 71 L N 0.882 122.109 121.223 0.006 0.000 2.056 71 L HA -0.131 4.510 4.340 0.502 0.000 0.207 71 L C 2.265 179.165 176.870 0.050 0.000 1.078 71 L CA 1.382 56.252 54.840 0.051 0.000 0.749 71 L CB -0.335 41.747 42.059 0.039 0.000 0.901 71 L HN 0.215 nan 8.230 nan 0.000 0.433 72 L N -0.660 120.541 121.223 -0.036 0.000 2.042 72 L HA -0.242 4.399 4.340 0.502 0.000 0.210 72 L C 2.270 179.138 176.870 -0.002 0.000 1.076 72 L CA 1.568 56.397 54.840 -0.018 0.000 0.749 72 L CB -0.514 41.351 42.059 -0.324 0.000 0.893 72 L HN 0.240 nan 8.230 nan 0.000 0.432 73 K N -0.006 120.372 120.400 -0.037 0.000 2.426 73 K HA 0.192 4.813 4.320 0.502 0.000 0.193 73 K C 0.757 177.346 176.600 -0.017 0.000 1.028 73 K CA -0.043 56.236 56.287 -0.014 0.000 1.047 73 K CB 0.163 32.664 32.500 0.002 0.000 0.821 73 K HN 0.181 nan 8.250 nan 0.000 0.513 74 A N 2.001 124.807 122.820 -0.024 0.000 2.546 74 A HA -0.039 4.583 4.320 0.502 0.000 0.243 74 A C 0.331 177.839 177.584 -0.127 0.000 1.063 74 A CA 0.353 52.346 52.037 -0.073 0.000 0.757 74 A CB 0.152 19.094 19.000 -0.097 0.000 0.991 74 A HN 0.214 nan 8.150 nan 0.000 0.503 75 K N 1.973 122.308 120.400 -0.108 0.000 2.469 75 K HA 0.232 4.853 4.320 0.502 0.000 0.201 75 K C 0.825 177.339 176.600 -0.144 0.000 1.028 75 K CA 0.495 56.715 56.287 -0.111 0.000 1.170 75 K CB 0.319 32.779 32.500 -0.066 0.000 0.874 75 K HN 0.833 nan 8.250 nan 0.000 0.507 76 G N 0.047 108.724 108.800 -0.206 0.000 2.976 76 G HA2 0.070 4.331 3.960 0.502 0.000 0.276 76 G HA3 0.070 4.331 3.960 0.502 0.000 0.276 76 G C -1.222 173.475 174.900 -0.338 0.000 1.207 76 G CA -0.489 44.483 45.100 -0.213 0.000 0.803 76 G HN -0.009 nan 8.290 nan 0.000 0.572 77 S N -0.983 114.567 115.700 -0.249 0.000 2.516 77 S HA 0.156 4.927 4.470 0.502 0.000 0.282 77 S C 1.156 175.597 174.600 -0.266 0.000 1.286 77 S CA 0.092 58.135 58.200 -0.261 0.000 1.066 77 S CB 0.092 63.213 63.200 -0.131 0.000 0.884 77 S HN 0.545 nan 8.310 nan 0.000 0.491 78 H N 3.963 122.937 119.070 -0.161 0.000 2.333 78 H HA 0.044 4.900 4.556 0.501 0.000 0.302 78 H C 2.349 177.632 175.328 -0.076 0.000 1.075 78 H CA 1.370 57.328 56.048 -0.149 0.000 1.348 78 H CB -0.178 29.461 29.762 -0.205 0.000 1.393 78 H HN 0.775 nan 8.280 nan 0.000 0.509 79 A N 1.273 124.126 122.820 0.055 0.000 1.958 79 A HA -0.250 4.371 4.320 0.502 0.000 0.221 79 A C 2.497 180.086 177.584 0.008 0.000 1.178 79 A CA 1.769 53.822 52.037 0.026 0.000 0.642 79 A CB -1.078 17.929 19.000 0.013 0.000 0.816 79 A HN 0.507 nan 8.150 nan 0.000 0.453 80 A N -0.490 122.324 122.820 -0.011 0.000 1.969 80 A HA 0.023 4.644 4.320 0.502 0.000 0.218 80 A C 2.063 179.647 177.584 -0.001 0.000 1.169 80 A CA 1.350 53.380 52.037 -0.012 0.000 0.635 80 A CB -0.478 18.505 19.000 -0.029 0.000 0.810 80 A HN 0.519 nan 8.150 nan 0.000 0.445 81 I N -0.592 119.979 120.570 0.003 0.000 2.500 81 I HA -0.168 4.303 4.170 0.502 0.000 0.252 81 I C 2.142 178.271 176.117 0.021 0.000 1.142 81 I CA 0.745 62.054 61.300 0.015 0.000 1.451 81 I CB -0.223 37.789 38.000 0.022 0.000 1.093 81 I HN 0.277 nan 8.210 nan 0.000 0.430 82 L N 0.552 121.785 121.223 0.017 0.000 2.109 82 L HA -0.174 4.467 4.340 0.502 0.000 0.207 82 L C 2.557 179.430 176.870 0.006 0.000 1.086 82 L CA 1.190 56.031 54.840 0.002 0.000 0.760 82 L CB -0.460 41.599 42.059 -0.001 0.000 0.910 82 L HN 0.155 nan 8.230 nan 0.000 0.437 83 K N 0.281 120.690 120.400 0.015 0.000 2.057 83 K HA -0.148 4.473 4.320 0.502 0.000 0.207 83 K C -0.576 176.044 176.600 0.033 0.000 1.049 83 K CA 1.396 57.696 56.287 0.023 0.000 0.931 83 K CB -0.664 31.847 32.500 0.019 0.000 0.714 83 K HN 0.142 nan 8.250 nan 0.000 0.440 84 P HA -0.145 nan 4.420 nan 0.000 0.218 84 P C 0.962 178.314 177.300 0.087 0.000 1.149 84 P CA 1.100 64.229 63.100 0.048 0.000 0.817 84 P CB 0.072 31.800 31.700 0.047 0.000 0.785 85 L N -0.961 120.318 121.223 0.094 0.000 2.017 85 L HA -0.186 4.455 4.340 0.502 0.000 0.208 85 L C 2.501 179.485 176.870 0.190 0.000 1.073 85 L CA 1.715 56.646 54.840 0.152 0.000 0.745 85 L CB -1.226 40.844 42.059 0.018 0.000 0.894 85 L HN -0.037 nan 8.230 nan 0.000 0.432 86 A N 0.199 123.077 122.820 0.097 0.000 1.877 86 A HA -0.224 4.397 4.320 0.502 0.000 0.216 86 A C 2.051 179.678 177.584 0.072 0.000 1.186 86 A CA 1.969 54.106 52.037 0.167 0.000 0.620 86 A CB -0.610 18.480 19.000 0.150 0.000 0.822 86 A HN 0.438 nan 8.150 nan 0.000 0.443 87 N N 0.614 119.330 118.700 0.026 0.000 2.069 87 N HA -0.160 4.881 4.740 0.502 0.000 0.191 87 N C 2.148 177.593 175.510 -0.108 0.000 1.031 87 N CA 2.089 55.109 53.050 -0.051 0.000 0.852 87 N CB -0.574 37.902 38.487 -0.018 0.000 1.018 87 N HN 0.666 nan 8.380 nan 0.000 0.423 88 S N -0.137 115.541 115.700 -0.038 0.000 2.371 88 S HA -0.081 4.690 4.470 0.502 0.000 0.224 88 S C 1.715 176.107 174.600 -0.345 0.000 1.029 88 S CA 0.888 58.965 58.200 -0.206 0.000 0.978 88 S CB -0.551 62.588 63.200 -0.103 0.000 0.833 88 S HN 0.344 nan 8.310 nan 0.000 0.466 89 H N 1.813 120.854 119.070 -0.048 0.000 2.428 89 H HA 0.401 5.256 4.556 0.499 0.000 0.296 89 H C 2.426 177.666 175.328 -0.146 0.000 1.062 89 H CA 1.138 57.262 56.048 0.126 0.000 1.350 89 H CB -0.505 29.564 29.762 0.512 0.000 1.403 89 H HN 0.580 nan 8.280 nan 0.000 0.533 90 A N -0.120 122.416 122.820 -0.473 0.000 1.874 90 A HA -0.120 4.501 4.320 0.502 0.000 0.214 90 A C 2.390 179.444 177.584 -0.885 0.000 1.189 90 A CA 1.926 53.254 52.037 -1.182 0.000 0.615 90 A CB -0.664 17.255 19.000 -1.802 0.000 0.830 90 A HN 0.547 nan 8.150 nan 0.000 0.443 91 T N -3.552 110.678 114.554 -0.539 0.000 3.040 91 T HA 0.183 4.834 4.350 0.502 0.000 0.252 91 T C 1.721 176.269 174.700 -0.254 0.000 1.064 91 T CA 0.944 62.858 62.100 -0.310 0.000 1.110 91 T CB 0.061 68.835 68.868 -0.156 0.000 0.921 91 T HN 0.408 nan 8.240 nan 0.000 0.480 92 K N -0.040 120.138 120.400 -0.370 0.000 2.172 92 K HA 0.173 4.794 4.320 0.502 0.000 0.203 92 K C 2.281 178.681 176.600 -0.334 0.000 1.040 92 K CA 0.618 56.670 56.287 -0.392 0.000 0.974 92 K CB -0.004 32.149 32.500 -0.579 0.000 0.857 92 K HN 0.326 nan 8.250 nan 0.000 0.464 93 H N 1.178 120.113 119.070 -0.224 0.000 2.525 93 H HA 0.170 5.029 4.556 0.504 0.000 0.275 93 H C -0.099 175.108 175.328 -0.203 0.000 0.984 93 H CA 0.454 56.347 56.048 -0.258 0.000 1.264 93 H CB 0.129 29.654 29.762 -0.395 0.000 1.432 93 H HN 0.079 nan 8.280 nan 0.000 0.549 94 K N 0.677 121.008 120.400 -0.115 0.000 3.244 94 K HA -0.118 4.503 4.320 0.502 0.000 0.270 94 K C -0.895 175.689 176.600 -0.026 0.000 1.016 94 K CA 0.101 56.326 56.287 -0.104 0.000 0.754 94 K CB -1.268 31.194 32.500 -0.065 0.000 1.326 94 K HN 0.140 nan 8.250 nan 0.000 0.465 95 I N 1.204 121.804 120.570 0.050 0.000 2.297 95 I HA 0.208 4.679 4.170 0.502 0.000 0.291 95 I C -1.896 174.343 176.117 0.203 0.000 1.033 95 I CA -2.887 58.461 61.300 0.080 0.000 1.253 95 I CB 0.374 38.415 38.000 0.069 0.000 1.396 95 I HN -0.071 nan 8.210 nan 0.000 0.476 96 P HA 0.071 nan 4.420 nan 0.000 0.266 96 P C 1.191 178.552 177.300 0.102 0.000 1.195 96 P CA -0.053 63.133 63.100 0.143 0.000 0.768 96 P CB 1.032 32.778 31.700 0.076 0.000 0.838 97 I N 3.384 124.010 120.570 0.094 0.000 2.454 97 I HA -0.256 4.215 4.170 0.502 0.000 0.254 97 I C 1.760 177.942 176.117 0.109 0.000 1.156 97 I CA 1.628 62.961 61.300 0.055 0.000 1.433 97 I CB -0.561 37.343 38.000 -0.159 0.000 1.082 97 I HN 0.316 nan 8.210 nan 0.000 0.432 98 N N 0.820 119.543 118.700 0.038 0.000 2.289 98 N HA -0.200 4.842 4.740 0.502 0.000 0.184 98 N C 1.520 177.010 175.510 -0.034 0.000 1.016 98 N CA 1.250 54.307 53.050 0.011 0.000 0.872 98 N CB -0.301 38.187 38.487 0.002 0.000 0.973 98 N HN 0.392 nan 8.380 nan 0.000 0.433 99 N N -0.463 118.177 118.700 -0.100 0.000 2.289 99 N HA -0.132 4.910 4.740 0.502 0.000 0.184 99 N C 1.096 176.461 175.510 -0.242 0.000 1.016 99 N CA 0.822 53.749 53.050 -0.205 0.000 0.872 99 N CB -0.295 38.037 38.487 -0.259 0.000 0.973 99 N HN 0.381 nan 8.380 nan 0.000 0.433 100 F N 1.793 121.717 119.950 -0.044 0.000 2.234 100 F HA -0.030 4.795 4.527 0.497 0.000 0.299 100 F C 2.319 178.084 175.800 -0.058 0.000 1.087 100 F CA 0.839 58.808 58.000 -0.051 0.000 1.340 100 F CB -0.028 38.917 39.000 -0.091 0.000 1.031 100 F HN -0.067 nan 8.300 nan 0.000 0.500 101 K N 0.444 120.897 120.400 0.089 0.000 2.057 101 K HA -0.135 4.486 4.320 0.502 0.000 0.207 101 K C 1.976 178.556 176.600 -0.034 0.000 1.049 101 K CA 1.301 57.600 56.287 0.020 0.000 0.931 101 K CB -0.447 32.054 32.500 0.003 0.000 0.714 101 K HN 0.299 nan 8.250 nan 0.000 0.440 102 L N 0.802 121.957 121.223 -0.114 0.000 2.017 102 L HA -0.155 4.486 4.340 0.502 0.000 0.208 102 L C 2.536 179.333 176.870 -0.121 0.000 1.073 102 L CA 1.042 55.731 54.840 -0.251 0.000 0.745 102 L CB -0.401 41.339 42.059 -0.532 0.000 0.894 102 L HN 0.194 nan 8.230 nan 0.000 0.432 103 I N -0.816 119.721 120.570 -0.055 0.000 2.394 103 I HA -0.286 4.185 4.170 0.502 0.000 0.251 103 I C 2.790 178.928 176.117 0.034 0.000 1.136 103 I CA 1.058 62.364 61.300 0.008 0.000 1.425 103 I CB 0.160 38.182 38.000 0.037 0.000 1.079 103 I HN 0.258 nan 8.210 nan 0.000 0.425 104 S N 0.632 116.356 115.700 0.040 0.000 2.356 104 S HA -0.223 4.548 4.470 0.502 0.000 0.223 104 S C 1.933 176.552 174.600 0.031 0.000 1.032 104 S CA 1.536 59.761 58.200 0.041 0.000 1.005 104 S CB -0.270 62.949 63.200 0.031 0.000 0.867 104 S HN 0.455 nan 8.310 nan 0.000 0.449 105 E N 0.614 120.829 120.200 0.025 0.000 2.150 105 E HA -0.052 4.599 4.350 0.502 0.000 0.193 105 E C 2.288 178.916 176.600 0.047 0.000 0.985 105 E CA 0.932 57.353 56.400 0.035 0.000 0.814 105 E CB -0.574 29.152 29.700 0.043 0.000 0.752 105 E HN 0.459 nan 8.360 nan 0.000 0.466 106 V N 1.613 121.559 119.914 0.054 0.000 2.295 106 V HA -0.246 4.175 4.120 0.502 0.000 0.246 106 V C 2.489 178.597 176.094 0.023 0.000 1.049 106 V CA 1.467 63.794 62.300 0.045 0.000 1.024 106 V CB -0.543 31.306 31.823 0.043 0.000 0.648 106 V HN 0.177 nan 8.190 nan 0.000 0.447 107 L N 0.037 121.278 121.223 0.030 0.000 2.042 107 L HA -0.131 4.510 4.340 0.502 0.000 0.210 107 L C 2.361 179.253 176.870 0.037 0.000 1.076 107 L CA 1.831 56.695 54.840 0.039 0.000 0.749 107 L CB -0.546 41.557 42.059 0.074 0.000 0.893 107 L HN 0.134 nan 8.230 nan 0.000 0.432 108 V N -0.251 119.684 119.914 0.035 0.000 2.287 108 V HA -0.346 4.075 4.120 0.502 0.000 0.248 108 V C 2.586 178.690 176.094 0.017 0.000 1.053 108 V CA 2.272 64.589 62.300 0.028 0.000 1.027 108 V CB -0.700 31.135 31.823 0.020 0.000 0.646 108 V HN 0.479 nan 8.190 nan 0.000 0.447 109 K N -0.377 120.031 120.400 0.014 0.000 2.057 109 K HA -0.111 4.510 4.320 0.502 0.000 0.206 109 K C 2.053 178.650 176.600 -0.006 0.000 1.050 109 K CA 1.357 57.647 56.287 0.005 0.000 0.935 109 K CB -0.414 32.090 32.500 0.007 0.000 0.715 109 K HN 0.322 nan 8.250 nan 0.000 0.439 110 V N 1.570 121.478 119.914 -0.011 0.000 2.407 110 V HA -0.241 4.180 4.120 0.502 0.000 0.248 110 V C 2.202 178.277 176.094 -0.032 0.000 1.055 110 V CA 1.654 63.937 62.300 -0.028 0.000 1.049 110 V CB -0.373 31.426 31.823 -0.040 0.000 0.662 110 V HN 0.358 nan 8.190 nan 0.000 0.455 111 M N -0.866 118.724 119.600 -0.016 0.000 2.254 111 M HA -0.193 4.588 4.480 0.502 0.000 0.265 111 M C 2.328 178.623 176.300 -0.009 0.000 1.066 111 M CA 1.524 56.815 55.300 -0.014 0.000 1.123 111 M CB -0.389 32.227 32.600 0.025 0.000 1.388 111 M HN 0.374 nan 8.290 nan 0.000 0.425 112 Q N 0.907 120.704 119.800 -0.004 0.000 2.096 112 Q HA -0.212 4.429 4.340 0.502 0.000 0.204 112 Q C 1.516 177.508 176.000 -0.014 0.000 0.982 112 Q CA 1.681 57.480 55.803 -0.006 0.000 0.850 112 Q CB 0.132 28.868 28.738 -0.003 0.000 0.901 112 Q HN 0.560 nan 8.270 nan 0.000 0.422 113 E N -0.797 119.390 120.200 -0.020 0.000 2.170 113 E HA -0.073 4.578 4.350 0.502 0.000 0.191 113 E C 1.519 178.098 176.600 -0.034 0.000 0.981 113 E CA 0.592 56.976 56.400 -0.026 0.000 0.830 113 E CB 0.390 30.073 29.700 -0.028 0.000 0.775 113 E HN 0.109 nan 8.360 nan 0.000 0.470 114 K N -0.831 119.542 120.400 -0.044 0.000 2.391 114 K HA 0.260 4.881 4.320 0.502 0.000 0.197 114 K C 0.788 177.349 176.600 -0.065 0.000 1.087 114 K CA 0.331 56.583 56.287 -0.059 0.000 1.012 114 K CB 1.699 34.153 32.500 -0.077 0.000 0.925 114 K HN -0.023 nan 8.250 nan 0.000 0.547 115 A N 0.148 122.937 122.820 -0.053 0.000 2.624 115 A HA 0.456 5.077 4.320 0.502 0.000 0.287 115 A C 0.872 178.443 177.584 -0.021 0.000 1.087 115 A CA 0.325 52.331 52.037 -0.050 0.000 0.964 115 A CB 0.210 19.170 19.000 -0.066 0.000 1.231 115 A HN 0.181 nan 8.150 nan 0.000 0.551 116 G N -0.241 108.549 108.800 -0.017 0.000 2.249 116 G HA2 -0.199 4.062 3.960 0.502 0.000 0.273 116 G HA3 -0.199 4.062 3.960 0.502 0.000 0.273 116 G C 0.035 174.936 174.900 0.003 0.000 1.036 116 G CA 0.467 45.562 45.100 -0.008 0.000 0.824 116 G HN 0.970 nan 8.290 nan 0.000 0.504 117 L N 1.935 123.162 121.223 0.006 0.000 2.385 117 L HA 0.479 5.120 4.340 0.502 0.000 0.281 117 L C 0.788 177.663 176.870 0.009 0.000 1.106 117 L CA -0.409 54.440 54.840 0.015 0.000 0.856 117 L CB 0.369 42.443 42.059 0.025 0.000 1.186 117 L HN 0.419 nan 8.230 nan 0.000 0.453 118 D N 3.525 123.930 120.400 0.008 0.000 2.478 118 D HA 0.271 5.212 4.640 0.502 0.000 0.274 118 D C 1.067 177.369 176.300 0.002 0.000 1.234 118 D CA 0.092 54.094 54.000 0.004 0.000 1.069 118 D CB 0.531 41.333 40.800 0.004 0.000 1.113 118 D HN 0.430 nan 8.370 nan 0.000 0.571 119 A N -0.353 122.467 122.820 0.000 0.000 1.883 119 A HA 0.008 4.629 4.320 0.502 0.000 0.217 119 A C 2.133 179.715 177.584 -0.003 0.000 1.186 119 A CA 2.324 54.360 52.037 -0.001 0.000 0.624 119 A CB -1.645 17.354 19.000 -0.002 0.000 0.822 119 A HN 0.681 nan 8.150 nan 0.000 0.444 120 G N -0.837 107.961 108.800 -0.003 0.000 2.422 120 G HA2 0.052 4.313 3.960 0.502 0.000 0.218 120 G HA3 0.052 4.313 3.960 0.502 0.000 0.218 120 G C 1.490 176.386 174.900 -0.007 0.000 1.146 120 G CA 1.240 46.337 45.100 -0.005 0.000 0.769 120 G HN 0.722 nan 8.290 nan 0.000 0.547 121 G N 0.160 108.960 108.800 -0.001 0.000 2.408 121 G HA2 -0.128 4.133 3.960 0.502 0.000 0.217 121 G HA3 -0.128 4.133 3.960 0.502 0.000 0.217 121 G C 1.778 176.676 174.900 -0.003 0.000 1.150 121 G CA 0.984 46.086 45.100 0.002 0.000 0.776 121 G HN 0.503 nan 8.290 nan 0.000 0.542 122 Q N 0.070 119.869 119.800 -0.002 0.000 2.084 122 Q HA -0.105 4.536 4.340 0.502 0.000 0.202 122 Q C 2.939 178.927 176.000 -0.019 0.000 0.978 122 Q CA 1.939 57.738 55.803 -0.005 0.000 0.844 122 Q CB -0.340 28.398 28.738 -0.001 0.000 0.898 122 Q HN 0.644 nan 8.270 nan 0.000 0.426 123 T N -1.679 112.862 114.554 -0.022 0.000 2.857 123 T HA 0.012 4.663 4.350 0.502 0.000 0.266 123 T C 1.967 176.635 174.700 -0.054 0.000 1.048 123 T CA 0.885 62.966 62.100 -0.032 0.000 1.139 123 T CB -0.244 68.610 68.868 -0.025 0.000 0.874 123 T HN 0.250 nan 8.240 nan 0.000 0.455 124 A N 1.671 124.457 122.820 -0.057 0.000 1.877 124 A HA 0.115 4.736 4.320 0.502 0.000 0.216 124 A C 2.342 179.845 177.584 -0.135 0.000 1.186 124 A CA 1.664 53.645 52.037 -0.094 0.000 0.620 124 A CB -1.008 17.948 19.000 -0.074 0.000 0.822 124 A HN 0.486 nan 8.150 nan 0.000 0.443 125 L N -0.154 121.014 121.223 -0.090 0.000 2.046 125 L HA -0.103 4.538 4.340 0.502 0.000 0.208 125 L C 2.429 179.239 176.870 -0.100 0.000 1.077 125 L CA 1.859 56.644 54.840 -0.092 0.000 0.747 125 L CB -0.577 41.471 42.059 -0.019 0.000 0.896 125 L HN 0.332 nan 8.230 nan 0.000 0.432 126 R N -0.576 119.881 120.500 -0.071 0.000 2.120 126 R HA -0.126 4.515 4.340 0.502 0.000 0.234 126 R C 1.971 178.215 176.300 -0.094 0.000 1.123 126 R CA 1.275 57.336 56.100 -0.064 0.000 0.975 126 R CB -0.490 29.786 30.300 -0.039 0.000 0.866 126 R HN 0.478 nan 8.270 nan 0.000 0.446 127 N N 0.335 118.963 118.700 -0.119 0.000 2.084 127 N HA -0.122 4.919 4.740 0.502 0.000 0.190 127 N C 1.889 177.265 175.510 -0.225 0.000 1.030 127 N CA 1.030 53.994 53.050 -0.143 0.000 0.849 127 N CB -0.459 37.945 38.487 -0.139 0.000 1.012 127 N HN -0.021 nan 8.380 nan 0.000 0.423 128 V N 1.503 121.208 119.914 -0.348 0.000 2.295 128 V HA -0.204 4.217 4.120 0.502 0.000 0.246 128 V C 2.289 178.204 176.094 -0.297 0.000 1.049 128 V CA 1.290 63.264 62.300 -0.544 0.000 1.024 128 V CB -0.377 31.019 31.823 -0.712 0.000 0.648 128 V HN 0.253 nan 8.190 nan 0.000 0.447 129 M N 0.332 119.819 119.600 -0.188 0.000 2.229 129 M HA -0.036 4.745 4.480 0.502 0.000 0.264 129 M C 2.309 178.555 176.300 -0.090 0.000 1.063 129 M CA 1.852 57.088 55.300 -0.107 0.000 1.114 129 M CB -1.948 30.619 32.600 -0.055 0.000 1.387 129 M HN 0.422 nan 8.290 nan 0.000 0.420 130 G N 0.347 109.092 108.800 -0.091 0.000 2.418 130 G HA2 -0.151 4.110 3.960 0.502 0.000 0.217 130 G HA3 -0.151 4.110 3.960 0.502 0.000 0.217 130 G C 1.721 176.580 174.900 -0.068 0.000 1.158 130 G CA 0.507 45.565 45.100 -0.069 0.000 0.771 130 G HN 0.436 nan 8.290 nan 0.000 0.545 131 I N 0.492 121.015 120.570 -0.078 0.000 2.179 131 I HA -0.156 4.315 4.170 0.502 0.000 0.242 131 I C 2.676 178.771 176.117 -0.038 0.000 1.088 131 I CA 0.846 62.126 61.300 -0.034 0.000 1.357 131 I CB -0.190 37.814 38.000 0.006 0.000 1.051 131 I HN 0.153 nan 8.210 nan 0.000 0.409 132 I N 0.598 121.128 120.570 -0.066 0.000 2.127 132 I HA -0.321 4.150 4.170 0.502 0.000 0.241 132 I C 2.461 178.485 176.117 -0.156 0.000 1.075 132 I CA 1.770 63.015 61.300 -0.092 0.000 1.334 132 I CB -0.278 37.664 38.000 -0.097 0.000 1.040 132 I HN 0.152 nan 8.210 nan 0.000 0.405 133 I N 0.621 121.102 120.570 -0.148 0.000 2.226 133 I HA -0.269 4.202 4.170 0.502 0.000 0.245 133 I C 2.754 178.771 176.117 -0.166 0.000 1.100 133 I CA 1.299 62.487 61.300 -0.188 0.000 1.374 133 I CB -0.448 37.495 38.000 -0.095 0.000 1.057 133 I HN 0.182 nan 8.210 nan 0.000 0.413 134 A N 0.317 123.077 122.820 -0.101 0.000 1.933 134 A HA -0.226 4.395 4.320 0.502 0.000 0.218 134 A C 1.967 179.509 177.584 -0.070 0.000 1.175 134 A CA 1.928 53.922 52.037 -0.071 0.000 0.628 134 A CB -0.531 18.445 19.000 -0.039 0.000 0.814 134 A HN 0.317 nan 8.150 nan 0.000 0.444 135 D N 0.119 120.477 120.400 -0.070 0.000 2.097 135 D HA -0.118 4.823 4.640 0.502 0.000 0.195 135 D C 1.971 178.224 176.300 -0.079 0.000 0.989 135 D CA 1.089 55.058 54.000 -0.051 0.000 0.827 135 D CB -0.343 40.437 40.800 -0.033 0.000 0.966 135 D HN 0.446 nan 8.370 nan 0.000 0.456 136 L N 0.626 121.742 121.223 -0.178 0.000 2.017 136 L HA -0.171 4.470 4.340 0.502 0.000 0.208 136 L C 2.485 179.240 176.870 -0.193 0.000 1.073 136 L CA 1.247 55.940 54.840 -0.246 0.000 0.745 136 L CB -0.371 41.320 42.059 -0.614 0.000 0.894 136 L HN 0.055 nan 8.230 nan 0.000 0.432 137 E N 0.217 120.284 120.200 -0.222 0.000 2.077 137 E HA -0.235 4.416 4.350 0.502 0.000 0.193 137 E C 2.213 178.823 176.600 0.016 0.000 0.989 137 E CA 1.135 57.448 56.400 -0.146 0.000 0.800 137 E CB 0.011 29.641 29.700 -0.116 0.000 0.746 137 E HN 0.452 nan 8.360 nan 0.000 0.452 138 A N 1.241 124.068 122.820 0.011 0.000 1.902 138 A HA -0.200 4.421 4.320 0.502 0.000 0.217 138 A C 1.956 179.593 177.584 0.089 0.000 1.181 138 A CA 1.628 53.692 52.037 0.045 0.000 0.623 138 A CB -0.564 18.450 19.000 0.022 0.000 0.818 138 A HN 0.265 nan 8.150 nan 0.000 0.443 139 N N -1.338 117.422 118.700 0.100 0.000 2.270 139 N HA -0.109 4.932 4.740 0.502 0.000 0.181 139 N C 1.487 177.131 175.510 0.223 0.000 1.016 139 N CA 1.180 54.309 53.050 0.130 0.000 0.870 139 N CB -0.516 38.032 38.487 0.102 0.000 0.979 139 N HN 0.552 nan 8.380 nan 0.000 0.431 140 Y N 1.757 122.087 120.300 0.050 0.000 2.128 140 Y HA -0.168 4.682 4.550 0.500 0.000 0.284 140 Y C 2.504 178.528 175.900 0.206 0.000 1.154 140 Y CA 1.245 59.421 58.100 0.126 0.000 1.149 140 Y CB -0.423 38.098 38.460 0.102 0.000 0.976 140 Y HN 0.021 nan 8.280 nan 0.000 0.505 141 K N 0.403 120.978 120.400 0.293 0.000 2.097 141 K HA -0.201 4.420 4.320 0.502 0.000 0.206 141 K C 1.816 178.493 176.600 0.129 0.000 1.049 141 K CA 1.726 58.124 56.287 0.186 0.000 0.933 141 K CB -0.116 32.457 32.500 0.122 0.000 0.717 141 K HN 0.386 nan 8.250 nan 0.000 0.442 142 E N 0.263 120.535 120.200 0.120 0.000 2.204 142 E HA -0.170 4.481 4.350 0.502 0.000 0.195 142 E C 1.662 178.310 176.600 0.080 0.000 0.990 142 E CA 0.880 57.327 56.400 0.079 0.000 0.821 142 E CB 0.021 29.761 29.700 0.067 0.000 0.750 142 E HN 0.347 nan 8.360 nan 0.000 0.477 143 L N -0.596 120.710 121.223 0.139 0.000 2.591 143 L HA 0.122 4.763 4.340 0.502 0.000 0.228 143 L C 1.275 178.170 176.870 0.042 0.000 1.133 143 L CA 0.377 55.314 54.840 0.161 0.000 0.880 143 L CB 0.266 42.503 42.059 0.298 0.000 1.033 143 L HN 0.263 nan 8.230 nan 0.000 0.450 144 G N -0.364 108.429 108.800 -0.011 0.000 2.134 144 G HA2 -0.277 3.984 3.960 0.502 0.000 0.209 144 G HA3 -0.277 3.984 3.960 0.502 0.000 0.209 144 G C -0.052 174.615 174.900 -0.388 0.000 0.993 144 G CA -0.577 44.392 45.100 -0.218 0.000 0.669 144 G HN 0.201 nan 8.290 nan 0.000 0.519 145 F N 2.180 122.155 119.950 0.043 0.000 2.310 145 F HA 0.484 5.313 4.527 0.505 0.000 0.365 145 F C 1.417 177.306 175.800 0.148 0.000 1.080 145 F CA -0.080 57.974 58.000 0.090 0.000 1.187 145 F CB 1.390 40.438 39.000 0.080 0.000 1.465 145 F HN 0.131 nan 8.300 nan 0.000 0.496 146 S N 0.470 116.285 115.700 0.192 0.000 2.468 146 S HA 0.279 5.051 4.470 0.502 0.000 0.226 146 S C 1.545 176.229 174.600 0.140 0.000 1.051 146 S CA 0.188 58.480 58.200 0.153 0.000 0.943 146 S CB -0.598 62.651 63.200 0.083 0.000 0.810 146 S HN 0.691 nan 8.310 nan 0.000 0.509 147 G N 0.000 108.877 108.800 0.128 0.000 5.446 147 G HA2 0.000 4.261 3.960 0.502 0.000 0.244 147 G HA3 0.000 4.261 3.960 0.502 0.000 0.244 147 G CA 0.000 45.176 45.100 0.127 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925