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 3mr8_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVA 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 R N 2.170 122.679 120.500 0.015 0.000 2.605 3 R HA 0.147 4.487 4.340 -0.000 0.000 0.271 3 R C 0.741 177.059 176.300 0.030 0.000 1.418 3 R CA -0.302 55.810 56.100 0.020 0.000 1.102 3 R CB -0.353 29.957 30.300 0.017 0.000 1.131 3 R HN 0.606 nan 8.270 nan 0.000 0.554 4 I N 1.988 122.581 120.570 0.038 0.000 2.138 4 I HA -0.132 4.038 4.170 -0.000 0.000 0.225 4 I C 1.459 177.610 176.117 0.057 0.000 1.057 4 I CA 0.941 62.272 61.300 0.052 0.000 1.343 4 I CB -1.181 36.859 38.000 0.066 0.000 1.118 4 I HN 0.432 nan 8.210 nan 0.000 0.395 5 A N 0.754 123.616 122.820 0.069 0.000 3.030 5 A HA 0.427 4.747 4.320 -0.000 0.000 0.273 5 A C 1.541 179.159 177.584 0.056 0.000 1.841 5 A CA 0.664 52.745 52.037 0.074 0.000 1.479 5 A CB -1.364 17.695 19.000 0.098 0.000 1.048 5 A HN 0.859 nan 8.150 nan 0.000 0.612 6 G N -0.344 108.482 108.800 0.043 0.000 3.246 6 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.227 6 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.227 6 G C 1.020 175.936 174.900 0.025 0.000 1.291 6 G CA 1.119 46.237 45.100 0.031 0.000 0.900 6 G HN 1.227 nan 8.290 nan 0.000 0.538 7 V N 0.676 120.606 119.914 0.028 0.000 3.305 7 V HA 0.262 4.382 4.120 -0.000 0.000 0.247 7 V C 0.925 177.035 176.094 0.027 0.000 1.426 7 V CA 0.779 63.092 62.300 0.022 0.000 1.162 7 V CB 0.612 32.443 31.823 0.014 0.000 0.961 7 V HN 0.498 nan 8.190 nan 0.000 0.449 8 E N 1.284 121.509 120.200 0.041 0.000 2.413 8 E HA 0.259 4.609 4.350 -0.000 0.000 0.263 8 E C -0.731 175.891 176.600 0.036 0.000 1.015 8 E CA 0.491 56.921 56.400 0.050 0.000 0.916 8 E CB 0.670 30.418 29.700 0.080 0.000 0.947 8 E HN 0.404 nan 8.360 nan 0.000 0.440 9 I N 3.983 124.565 120.570 0.020 0.000 2.867 9 I HA 0.151 4.321 4.170 -0.000 0.000 0.282 9 I C -2.195 173.901 176.117 -0.035 0.000 1.437 9 I CA -1.582 59.718 61.300 -0.000 0.000 0.918 9 I CB 1.091 39.088 38.000 -0.004 0.000 1.612 9 I HN 0.247 nan 8.210 nan 0.000 0.592 10 P HA 0.228 nan 4.420 nan 0.000 0.237 10 P C -0.119 177.114 177.300 -0.111 0.000 1.788 10 P CA -0.016 63.003 63.100 -0.135 0.000 1.061 10 P CB 0.008 31.649 31.700 -0.097 0.000 1.967 11 R N 1.745 122.187 120.500 -0.097 0.000 2.543 11 R HA 0.239 4.579 4.340 -0.000 0.000 0.268 11 R C 0.464 176.718 176.300 -0.077 0.000 1.067 11 R CA -0.715 55.346 56.100 -0.066 0.000 1.142 11 R CB 0.257 30.530 30.300 -0.044 0.000 1.110 11 R HN 0.230 nan 8.270 nan 0.000 0.549 12 N N 1.576 120.246 118.700 -0.049 0.000 2.681 12 N HA -0.199 4.540 4.740 -0.000 0.000 0.259 12 N C -0.867 174.614 175.510 -0.048 0.000 1.066 12 N CA 1.209 54.234 53.050 -0.041 0.000 0.717 12 N CB -0.658 37.806 38.487 -0.038 0.000 0.885 12 N HN 0.621 nan 8.380 nan 0.000 0.547 13 K N -0.808 119.569 120.400 -0.039 0.000 0.000 13 K HA 0.193 4.513 4.320 -0.000 0.000 0.000 13 K C -0.903 175.694 176.600 -0.004 0.000 0.000 13 K CA -0.852 55.419 56.287 -0.027 0.000 0.000 13 K CB 0.957 33.422 32.500 -0.059 0.000 0.000 13 K HN 0.014 nan 8.250 nan 0.000 0.000 14 R N 1.375 121.885 120.500 0.017 0.000 2.523 14 R HA -0.033 4.307 4.340 -0.000 0.000 0.281 14 R C 1.394 177.717 176.300 0.038 0.000 0.969 14 R CA 0.676 56.795 56.100 0.032 0.000 1.093 14 R CB -0.139 30.189 30.300 0.046 0.000 0.917 14 R HN 0.574 nan 8.270 nan 0.000 0.408 15 V N 0.444 120.380 119.914 0.037 0.000 2.343 15 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 15 V C 1.881 178.016 176.094 0.068 0.000 1.051 15 V CA 2.032 64.359 62.300 0.045 0.000 1.036 15 V CB -0.580 31.266 31.823 0.039 0.000 0.654 15 V HN 0.715 nan 8.190 nan 0.000 0.451 16 D N 1.326 121.767 120.400 0.068 0.000 2.097 16 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 16 D C 2.058 178.418 176.300 0.099 0.000 0.989 16 D CA 1.914 55.962 54.000 0.080 0.000 0.827 16 D CB -0.966 39.872 40.800 0.064 0.000 0.966 16 D HN 0.422 nan 8.370 nan 0.000 0.456 17 V N 1.350 121.329 119.914 0.108 0.000 2.515 17 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 17 V C 2.866 179.125 176.094 0.276 0.000 1.058 17 V CA 1.506 63.908 62.300 0.171 0.000 1.064 17 V CB -0.980 30.950 31.823 0.179 0.000 0.675 17 V HN 0.376 nan 8.190 nan 0.000 0.461 18 A N -0.055 122.864 122.820 0.164 0.000 1.940 18 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 18 A C 2.110 179.806 177.584 0.186 0.000 1.176 18 A CA 1.506 53.613 52.037 0.116 0.000 0.631 18 A CB -0.410 18.610 19.000 0.033 0.000 0.814 18 A HN 0.410 nan 8.150 nan 0.000 0.446 19 L N -0.265 121.055 121.223 0.162 0.000 2.313 19 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 19 L C 2.377 179.329 176.870 0.136 0.000 1.119 19 L CA 1.852 56.781 54.840 0.149 0.000 0.809 19 L CB -1.797 40.347 42.059 0.141 0.000 0.933 19 L HN 0.366 nan 8.230 nan 0.000 0.449 20 T N -1.149 113.491 114.554 0.144 0.000 2.821 20 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 20 T C 1.727 176.427 174.700 -0.000 0.000 1.046 20 T CA 1.108 63.228 62.100 0.033 0.000 1.139 20 T CB -0.266 68.587 68.868 -0.026 0.000 0.871 20 T HN 0.198 nan 8.240 nan 0.000 0.454 21 Y N 1.038 121.348 120.300 0.018 0.000 2.421 21 Y HA 0.081 4.631 4.550 -0.000 0.000 0.292 21 Y C 1.080 177.009 175.900 0.047 0.000 1.136 21 Y CA -0.423 57.694 58.100 0.029 0.000 1.255 21 Y CB -0.436 38.043 38.460 0.032 0.000 0.991 21 Y HN 0.147 nan 8.280 nan 0.000 0.552 22 I N 0.583 121.266 120.570 0.189 0.000 2.618 22 I HA -0.200 3.970 4.170 -0.000 0.000 0.284 22 I C 0.282 176.465 176.117 0.109 0.000 1.146 22 I CA -0.728 60.660 61.300 0.147 0.000 1.425 22 I CB -0.784 37.292 38.000 0.127 0.000 1.383 22 I HN 0.115 nan 8.210 nan 0.000 0.562 23 Y N 4.996 125.309 120.300 0.022 0.000 2.526 23 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 23 Y C 1.400 177.277 175.900 -0.038 0.000 1.156 23 Y CA 1.396 59.490 58.100 -0.010 0.000 1.419 23 Y CB 0.670 39.129 38.460 -0.002 0.000 1.250 23 Y HN 0.880 nan 8.280 nan 0.000 0.540 24 G N 4.937 113.403 108.800 -0.556 0.000 2.199 24 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 24 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 24 G C -0.381 174.297 174.900 -0.369 0.000 0.982 24 G CA 0.171 45.016 45.100 -0.425 0.000 0.632 24 G HN 0.521 nan 8.290 nan 0.000 0.529 25 I N 0.822 121.239 120.570 -0.255 0.000 2.509 25 I HA 0.768 4.938 4.170 -0.000 0.000 0.293 25 I C 0.834 176.856 176.117 -0.159 0.000 1.020 25 I CA -0.128 61.042 61.300 -0.217 0.000 1.088 25 I CB 1.019 38.987 38.000 -0.054 0.000 1.267 25 I HN 0.269 nan 8.210 nan 0.000 0.430 26 G N 3.749 112.456 108.800 -0.154 0.000 3.058 26 G HA2 0.352 4.312 3.960 -0.000 0.000 0.282 26 G HA3 0.352 4.312 3.960 -0.000 0.000 0.282 26 G C 0.380 175.243 174.900 -0.062 0.000 1.248 26 G CA -0.205 44.826 45.100 -0.115 0.000 0.822 26 G HN 0.458 nan 8.290 nan 0.000 0.579 27 K N -0.339 120.027 120.400 -0.056 0.000 2.063 27 K HA 0.014 4.334 4.320 -0.000 0.000 0.208 27 K C 2.516 179.113 176.600 -0.006 0.000 1.048 27 K CA 2.585 58.858 56.287 -0.022 0.000 0.928 27 K CB -0.689 31.795 32.500 -0.027 0.000 0.713 27 K HN 0.448 nan 8.250 nan 0.000 0.442 28 A N 0.697 123.501 122.820 -0.027 0.000 1.840 28 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 28 A C 2.100 179.702 177.584 0.031 0.000 1.198 28 A CA 1.551 53.585 52.037 -0.005 0.000 0.608 28 A CB -0.511 18.470 19.000 -0.031 0.000 0.839 28 A HN 0.344 nan 8.150 nan 0.000 0.443 29 R N -0.307 120.177 120.500 -0.027 0.000 2.241 29 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 29 R C 2.193 178.615 176.300 0.204 0.000 1.101 29 R CA 0.796 56.924 56.100 0.047 0.000 0.995 29 R CB -0.357 29.729 30.300 -0.357 0.000 0.870 29 R HN 0.546 nan 8.270 nan 0.000 0.463 30 A N 1.581 124.469 122.820 0.113 0.000 1.872 30 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 30 A C 1.811 179.474 177.584 0.133 0.000 1.187 30 A CA 1.082 53.197 52.037 0.130 0.000 0.614 30 A CB -0.082 18.968 19.000 0.083 0.000 0.826 30 A HN 0.176 nan 8.150 nan 0.000 0.442 31 K N -0.211 120.251 120.400 0.105 0.000 2.148 31 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 31 K C 2.027 178.695 176.600 0.113 0.000 1.050 31 K CA 1.120 57.460 56.287 0.089 0.000 0.942 31 K CB -0.079 32.459 32.500 0.064 0.000 0.724 31 K HN 0.484 nan 8.250 nan 0.000 0.446 32 E N 1.512 121.814 120.200 0.170 0.000 2.110 32 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 32 E C 1.900 178.623 176.600 0.206 0.000 0.988 32 E CA 1.314 57.839 56.400 0.208 0.000 0.804 32 E CB 0.004 29.909 29.700 0.341 0.000 0.745 32 E HN 0.277 nan 8.360 nan 0.000 0.458 33 A N 1.093 124.077 122.820 0.273 0.000 1.930 33 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 33 A C 2.408 180.024 177.584 0.053 0.000 1.175 33 A CA 1.037 53.230 52.037 0.260 0.000 0.627 33 A CB -0.534 18.674 19.000 0.347 0.000 0.815 33 A HN 0.293 nan 8.150 nan 0.000 0.443 34 L N -0.883 120.379 121.223 0.065 0.000 2.156 34 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 34 L C 2.176 179.037 176.870 -0.015 0.000 1.095 34 L CA 1.195 56.046 54.840 0.018 0.000 0.770 34 L CB -0.542 41.539 42.059 0.037 0.000 0.914 34 L HN 0.430 nan 8.230 nan 0.000 0.439 35 E N -0.077 120.123 120.200 -0.001 0.000 2.435 35 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 35 E C 1.360 177.925 176.600 -0.058 0.000 1.029 35 E CA 0.244 56.635 56.400 -0.015 0.000 0.865 35 E CB 0.292 30.000 29.700 0.013 0.000 0.833 35 E HN 0.246 nan 8.360 nan 0.000 0.510 36 K N 0.130 120.459 120.400 -0.118 0.000 2.358 36 K HA 0.064 4.384 4.320 -0.000 0.000 0.197 36 K C 1.360 177.755 176.600 -0.342 0.000 1.025 36 K CA 0.679 56.822 56.287 -0.239 0.000 1.104 36 K CB 1.111 33.409 32.500 -0.337 0.000 0.855 36 K HN 0.145 nan 8.250 nan 0.000 0.531 37 T N -4.208 110.197 114.554 -0.249 0.000 3.130 37 T HA 0.192 4.542 4.350 -0.000 0.000 0.288 37 T C 0.897 175.532 174.700 -0.109 0.000 0.936 37 T CA 0.282 62.256 62.100 -0.209 0.000 0.897 37 T CB 0.488 69.224 68.868 -0.220 0.000 1.178 37 T HN 0.147 nan 8.240 nan 0.000 0.543 38 G N 2.538 111.289 108.800 -0.082 0.000 2.359 38 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.298 38 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.298 38 G C -0.233 174.648 174.900 -0.032 0.000 1.030 38 G CA -0.002 45.069 45.100 -0.048 0.000 1.149 38 G HN 0.587 nan 8.290 nan 0.000 0.512 39 I N 0.121 120.677 120.570 -0.023 0.000 2.404 39 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 39 I C 0.359 176.478 176.117 0.003 0.000 0.992 39 I CA -1.777 59.518 61.300 -0.007 0.000 1.149 39 I CB 1.608 39.608 38.000 0.001 0.000 1.315 39 I HN 0.235 nan 8.210 nan 0.000 0.446 40 N N 8.293 126.995 118.700 0.005 0.000 2.442 40 N HA 0.199 4.939 4.740 -0.000 0.000 0.265 40 N C -1.862 173.658 175.510 0.016 0.000 1.138 40 N CA -1.383 51.672 53.050 0.009 0.000 0.956 40 N CB 1.180 39.671 38.487 0.006 0.000 1.067 40 N HN 0.244 nan 8.380 nan 0.000 0.474 41 P HA -0.080 nan 4.420 nan 0.000 0.221 41 P C 0.499 177.814 177.300 0.025 0.000 1.145 41 P CA 0.954 64.071 63.100 0.027 0.000 0.795 41 P CB 0.197 31.914 31.700 0.029 0.000 0.775 42 A N -0.475 122.356 122.820 0.018 0.000 1.897 42 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 42 A C 1.239 178.831 177.584 0.014 0.000 1.181 42 A CA 1.400 53.447 52.037 0.016 0.000 0.620 42 A CB -1.867 17.141 19.000 0.012 0.000 0.821 42 A HN 0.316 nan 8.150 nan 0.000 0.443 43 T N -0.015 114.546 114.554 0.012 0.000 2.946 43 T HA 0.337 4.687 4.350 -0.000 0.000 0.311 43 T C 0.211 174.918 174.700 0.011 0.000 1.063 43 T CA -0.531 61.575 62.100 0.010 0.000 1.139 43 T CB 0.433 69.305 68.868 0.008 0.000 0.994 43 T HN 0.307 nan 8.240 nan 0.000 0.547 44 R N 2.281 122.785 120.500 0.007 0.000 2.543 44 R HA 0.346 4.686 4.340 -0.000 0.000 0.268 44 R C 1.464 177.766 176.300 0.003 0.000 1.067 44 R CA -0.882 55.220 56.100 0.004 0.000 1.142 44 R CB 0.455 30.754 30.300 -0.001 0.000 1.110 44 R HN 0.563 nan 8.270 nan 0.000 0.549 45 V N 1.952 121.866 119.914 -0.001 0.000 2.970 45 V HA -0.199 3.921 4.120 -0.000 0.000 0.260 45 V C 2.148 178.240 176.094 -0.003 0.000 1.100 45 V CA 1.743 64.043 62.300 -0.000 0.000 1.122 45 V CB -0.738 31.082 31.823 -0.005 0.000 0.721 45 V HN 0.725 nan 8.190 nan 0.000 0.483 46 K N 2.011 122.407 120.400 -0.006 0.000 2.362 46 K HA -0.123 4.197 4.320 -0.000 0.000 0.200 46 K C -0.084 176.514 176.600 -0.003 0.000 1.046 46 K CA 1.534 57.817 56.287 -0.006 0.000 0.952 46 K CB -0.215 32.280 32.500 -0.008 0.000 0.753 46 K HN 0.646 nan 8.250 nan 0.000 0.466 47 D N 1.340 121.740 120.400 -0.001 0.000 2.735 47 D HA 0.196 4.836 4.640 -0.000 0.000 0.291 47 D C -0.323 175.978 176.300 0.002 0.000 1.205 47 D CA -0.632 53.368 54.000 0.000 0.000 0.777 47 D CB 0.098 40.898 40.800 -0.000 0.000 1.234 47 D HN 0.350 nan 8.370 nan 0.000 0.520 48 L N -2.416 118.808 121.223 0.002 0.000 2.309 48 L HA 0.849 5.189 4.340 -0.000 0.000 0.261 48 L C -0.540 176.331 176.870 0.003 0.000 1.021 48 L CA -0.845 53.997 54.840 0.003 0.000 0.823 48 L CB 2.072 44.135 42.059 0.006 0.000 1.366 48 L HN -0.155 nan 8.230 nan 0.000 0.423 49 T N 0.557 115.113 114.554 0.002 0.000 2.918 49 T HA 0.089 4.439 4.350 -0.000 0.000 0.302 49 T C 0.832 175.534 174.700 0.003 0.000 1.045 49 T CA -0.095 62.006 62.100 0.001 0.000 1.114 49 T CB 1.262 70.129 68.868 -0.001 0.000 0.965 49 T HN 0.761 nan 8.240 nan 0.000 0.540 50 E N 1.690 121.891 120.200 0.003 0.000 2.110 50 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 50 E C 2.285 178.888 176.600 0.005 0.000 0.988 50 E CA 1.278 57.680 56.400 0.004 0.000 0.804 50 E CB -0.412 29.290 29.700 0.003 0.000 0.745 50 E HN 0.705 nan 8.360 nan 0.000 0.458 51 A N 1.165 123.987 122.820 0.002 0.000 1.877 51 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 51 A C 1.987 179.572 177.584 0.002 0.000 1.186 51 A CA 1.579 53.617 52.037 0.001 0.000 0.620 51 A CB -0.472 18.526 19.000 -0.002 0.000 0.822 51 A HN 0.211 nan 8.150 nan 0.000 0.443 52 E N -0.255 119.946 120.200 0.001 0.000 2.153 52 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 52 E C 1.935 178.543 176.600 0.013 0.000 0.988 52 E CA 1.085 57.486 56.400 0.002 0.000 0.811 52 E CB -0.304 29.396 29.700 0.001 0.000 0.746 52 E HN 0.439 nan 8.360 nan 0.000 0.466 53 V N 0.868 120.791 119.914 0.014 0.000 2.214 53 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 53 V C 2.342 178.453 176.094 0.028 0.000 1.047 53 V CA 1.736 64.048 62.300 0.021 0.000 0.998 53 V CB -0.590 31.243 31.823 0.017 0.000 0.633 53 V HN 0.139 nan 8.190 nan 0.000 0.446 54 V N 0.279 120.206 119.914 0.023 0.000 2.469 54 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 54 V C 2.494 178.609 176.094 0.035 0.000 1.064 54 V CA 2.344 64.660 62.300 0.027 0.000 1.066 54 V CB -1.010 30.824 31.823 0.019 0.000 0.667 54 V HN 0.505 nan 8.190 nan 0.000 0.461 55 R N -0.085 120.431 120.500 0.026 0.000 2.082 55 R HA -0.143 4.197 4.340 -0.000 0.000 0.228 55 R C 2.425 178.756 176.300 0.053 0.000 1.140 55 R CA 1.859 57.972 56.100 0.022 0.000 0.920 55 R CB -0.450 29.847 30.300 -0.004 0.000 0.828 55 R HN 0.405 nan 8.270 nan 0.000 0.430 56 L N 1.305 122.559 121.223 0.051 0.000 2.093 56 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 56 L C 2.523 179.478 176.870 0.141 0.000 1.085 56 L CA 1.655 56.552 54.840 0.096 0.000 0.755 56 L CB -0.892 41.209 42.059 0.070 0.000 0.904 56 L HN 0.362 nan 8.230 nan 0.000 0.435 57 R N -0.267 120.290 120.500 0.095 0.000 2.070 57 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 57 R C 2.157 178.505 176.300 0.081 0.000 1.138 57 R CA 1.539 57.690 56.100 0.085 0.000 0.936 57 R CB -0.224 30.111 30.300 0.058 0.000 0.839 57 R HN 0.287 nan 8.270 nan 0.000 0.429 58 E N -0.012 120.231 120.200 0.072 0.000 2.110 58 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 58 E C 1.683 178.314 176.600 0.051 0.000 0.988 58 E CA 1.105 57.536 56.400 0.052 0.000 0.804 58 E CB -0.419 29.308 29.700 0.045 0.000 0.745 58 E HN 0.362 nan 8.360 nan 0.000 0.458 59 Y N 1.201 121.477 120.300 -0.040 0.000 2.006 59 Y HA -0.280 4.270 4.550 -0.000 0.000 0.266 59 Y C 2.341 178.163 175.900 -0.130 0.000 1.133 59 Y CA 2.170 60.218 58.100 -0.087 0.000 1.098 59 Y CB -0.802 37.606 38.460 -0.085 0.000 0.969 59 Y HN -0.157 nan 8.280 nan 0.000 0.482 60 V N 1.269 121.024 119.914 -0.264 0.000 2.392 60 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 60 V C 2.412 178.422 176.094 -0.140 0.000 1.059 60 V CA 2.222 64.332 62.300 -0.316 0.000 1.051 60 V CB -0.897 31.011 31.823 0.142 0.000 0.658 60 V HN 0.580 nan 8.190 nan 0.000 0.455 61 E N 0.773 120.948 120.200 -0.041 0.000 2.023 61 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 61 E C 2.089 178.673 176.600 -0.026 0.000 1.003 61 E CA 1.920 58.328 56.400 0.013 0.000 0.809 61 E CB -0.211 29.505 29.700 0.025 0.000 0.755 61 E HN 0.588 nan 8.360 nan 0.000 0.449 62 N N -0.506 118.144 118.700 -0.084 0.000 2.409 62 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 62 N C 1.319 176.739 175.510 -0.149 0.000 1.032 62 N CA 1.273 54.274 53.050 -0.083 0.000 0.898 62 N CB -0.109 38.339 38.487 -0.065 0.000 0.971 62 N HN 0.108 nan 8.380 nan 0.000 0.441 63 T N -0.004 114.349 114.554 -0.335 0.000 2.472 63 T HA -0.090 4.260 4.350 -0.000 0.000 0.249 63 T C 0.341 174.892 174.700 -0.248 0.000 1.205 63 T CA 1.811 63.612 62.100 -0.499 0.000 1.268 63 T CB -0.427 67.746 68.868 -1.160 0.000 0.872 63 T HN 0.415 nan 8.240 nan 0.000 0.393 64 W N 2.799 124.015 121.300 -0.139 0.000 2.485 64 W HA 0.622 5.282 4.660 -0.000 0.000 0.364 64 W C -0.153 176.336 176.519 -0.050 0.000 1.171 64 W CA -2.272 55.025 57.345 -0.080 0.000 1.304 64 W CB 0.000 29.416 29.460 -0.074 0.000 1.335 64 W HN 0.199 nan 8.180 nan 0.000 0.643 65 K N 1.842 122.392 120.400 0.250 0.000 2.336 65 K HA 0.513 4.833 4.320 -0.000 0.000 0.262 65 K C -0.088 176.583 176.600 0.119 0.000 0.992 65 K CA -0.176 56.195 56.287 0.140 0.000 0.927 65 K CB 0.479 33.030 32.500 0.085 0.000 0.956 65 K HN 0.900 nan 8.250 nan 0.000 0.495 66 L N -3.613 117.683 121.223 0.123 0.000 3.176 66 L HA 0.463 4.803 4.340 -0.000 0.000 0.294 66 L C -0.886 176.107 176.870 0.205 0.000 0.981 66 L CA -1.312 53.618 54.840 0.150 0.000 1.015 66 L CB 0.644 42.788 42.059 0.141 0.000 1.591 66 L HN 0.846 nan 8.230 nan 0.000 0.371 67 E N -0.134 120.243 120.200 0.295 0.000 6.260 67 E HA -0.168 4.182 4.350 -0.000 0.000 0.174 67 E C 0.868 177.450 176.600 -0.029 0.000 1.475 67 E CA 2.108 58.593 56.400 0.142 0.000 2.515 67 E CB -1.283 28.459 29.700 0.070 0.000 1.897 67 E HN 1.189 nan 8.360 nan 0.000 0.457 68 G N 0.188 108.901 108.800 -0.145 0.000 2.462 68 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 68 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 68 G C 1.089 175.944 174.900 -0.075 0.000 1.121 68 G CA 1.454 46.440 45.100 -0.189 0.000 0.758 68 G HN 0.625 nan 8.290 nan 0.000 0.559 69 E N 0.109 120.301 120.200 -0.013 0.000 2.204 69 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 69 E C 2.328 178.955 176.600 0.045 0.000 0.989 69 E CA 0.629 57.038 56.400 0.015 0.000 0.824 69 E CB -0.342 29.373 29.700 0.026 0.000 0.756 69 E HN 0.475 nan 8.360 nan 0.000 0.477 70 L N 0.792 122.072 121.223 0.094 0.000 2.044 70 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 70 L C 2.889 179.854 176.870 0.158 0.000 1.075 70 L CA 1.257 56.186 54.840 0.149 0.000 0.747 70 L CB -0.109 42.100 42.059 0.251 0.000 0.903 70 L HN 0.044 nan 8.230 nan 0.000 0.435 71 R N -0.135 120.449 120.500 0.140 0.000 2.152 71 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 71 R C 2.121 178.432 176.300 0.019 0.000 1.117 71 R CA 1.251 57.391 56.100 0.067 0.000 0.981 71 R CB -0.241 29.945 30.300 -0.192 0.000 0.870 71 R HN 0.537 nan 8.270 nan 0.000 0.451 72 A N 0.394 123.215 122.820 0.002 0.000 1.930 72 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 72 A C 1.993 179.581 177.584 0.007 0.000 1.175 72 A CA 1.478 53.513 52.037 -0.003 0.000 0.627 72 A CB -0.453 18.542 19.000 -0.007 0.000 0.815 72 A HN 0.551 nan 8.150 nan 0.000 0.443 73 E N -0.044 120.169 120.200 0.022 0.000 2.107 73 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 73 E C 1.812 178.419 176.600 0.012 0.000 0.982 73 E CA 1.208 57.618 56.400 0.017 0.000 0.809 73 E CB -0.074 29.641 29.700 0.025 0.000 0.756 73 E HN 0.344 nan 8.360 nan 0.000 0.459 74 V N 1.336 121.266 119.914 0.026 0.000 2.295 74 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 74 V C 2.478 178.567 176.094 -0.008 0.000 1.049 74 V CA 1.941 64.253 62.300 0.019 0.000 1.024 74 V CB -0.800 31.055 31.823 0.053 0.000 0.648 74 V HN 0.414 nan 8.190 nan 0.000 0.447 75 A N -0.281 122.536 122.820 -0.005 0.000 2.014 75 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 75 A C 2.391 179.956 177.584 -0.032 0.000 1.163 75 A CA 1.653 53.677 52.037 -0.022 0.000 0.652 75 A CB -0.605 18.387 19.000 -0.013 0.000 0.808 75 A HN 0.550 nan 8.150 nan 0.000 0.449 76 A N 0.848 123.656 122.820 -0.020 0.000 1.877 76 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 76 A C 1.920 179.486 177.584 -0.030 0.000 1.186 76 A CA 1.736 53.761 52.037 -0.020 0.000 0.620 76 A CB -0.649 18.346 19.000 -0.010 0.000 0.822 76 A HN 0.544 nan 8.150 nan 0.000 0.443 77 N N 0.206 118.886 118.700 -0.033 0.000 2.149 77 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 77 N C 1.623 177.088 175.510 -0.074 0.000 1.019 77 N CA 1.581 54.605 53.050 -0.043 0.000 0.857 77 N CB -0.446 38.018 38.487 -0.039 0.000 0.997 77 N HN 0.601 nan 8.380 nan 0.000 0.426 78 I N 1.217 121.725 120.570 -0.104 0.000 2.546 78 I HA -0.175 3.995 4.170 -0.000 0.000 0.255 78 I C 1.853 177.908 176.117 -0.102 0.000 1.163 78 I CA 0.865 62.066 61.300 -0.165 0.000 1.457 78 I CB -0.125 37.746 38.000 -0.214 0.000 1.092 78 I HN 0.061 nan 8.210 nan 0.000 0.434 79 K N 0.627 120.990 120.400 -0.063 0.000 2.211 79 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 79 K C 2.238 178.817 176.600 -0.035 0.000 1.050 79 K CA 0.938 57.201 56.287 -0.040 0.000 0.945 79 K CB -0.153 32.330 32.500 -0.027 0.000 0.732 79 K HN 0.260 nan 8.250 nan 0.000 0.451 80 R N 1.242 121.720 120.500 -0.037 0.000 2.075 80 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 80 R C 1.960 178.243 176.300 -0.027 0.000 1.114 80 R CA 0.698 56.782 56.100 -0.027 0.000 0.972 80 R CB -0.027 30.259 30.300 -0.023 0.000 0.869 80 R HN 0.102 nan 8.270 nan 0.000 0.437 81 L N 0.709 121.905 121.223 -0.044 0.000 2.465 81 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 81 L C 2.463 179.316 176.870 -0.029 0.000 1.145 81 L CA 0.628 55.446 54.840 -0.037 0.000 0.834 81 L CB -0.230 41.788 42.059 -0.068 0.000 0.944 81 L HN 0.375 nan 8.230 nan 0.000 0.451 82 M N 0.325 119.904 119.600 -0.034 0.000 2.552 82 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 82 M C 1.680 177.971 176.300 -0.015 0.000 1.159 82 M CA 1.177 56.464 55.300 -0.023 0.000 1.176 82 M CB 0.026 32.609 32.600 -0.027 0.000 1.327 82 M HN 0.208 nan 8.290 nan 0.000 0.481 83 D N 0.677 121.068 120.400 -0.015 0.000 2.309 83 D HA -0.167 4.473 4.640 -0.000 0.000 0.212 83 D C 1.500 177.796 176.300 -0.007 0.000 0.968 83 D CA 1.205 55.199 54.000 -0.010 0.000 0.882 83 D CB -0.336 40.459 40.800 -0.009 0.000 0.918 83 D HN 0.521 nan 8.370 nan 0.000 0.503 84 I N -0.887 119.680 120.570 -0.005 0.000 3.673 84 I HA 0.360 4.530 4.170 -0.000 0.000 0.281 84 I C 0.897 177.013 176.117 -0.002 0.000 1.182 84 I CA 1.212 62.511 61.300 -0.001 0.000 1.391 84 I CB 0.771 38.774 38.000 0.004 0.000 1.383 84 I HN 0.180 nan 8.210 nan 0.000 0.456 85 G N 2.133 110.931 108.800 -0.003 0.000 3.030 85 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.233 85 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.233 85 G C 0.140 175.043 174.900 0.004 0.000 1.091 85 G CA -0.278 44.817 45.100 -0.009 0.000 1.113 85 G HN 0.842 nan 8.290 nan 0.000 0.556 86 C N -0.565 118.751 119.300 0.027 0.000 2.580 86 C HA 0.649 5.109 4.460 -0.000 0.000 0.371 86 C C 1.667 176.710 174.990 0.089 0.000 1.308 86 C CA -0.678 58.384 59.018 0.074 0.000 2.428 86 C CB 0.200 27.984 27.740 0.074 0.000 2.529 86 C HN 0.538 nan 8.230 nan 0.000 0.657 87 Y N 0.760 121.074 120.300 0.024 0.000 2.315 87 Y HA -0.098 4.452 4.550 -0.000 0.000 0.288 87 Y C 2.773 178.701 175.900 0.046 0.000 1.154 87 Y CA 2.150 60.267 58.100 0.028 0.000 1.229 87 Y CB -0.292 38.179 38.460 0.019 0.000 0.980 87 Y HN 0.717 nan 8.280 nan 0.000 0.540 88 R N -1.322 119.292 120.500 0.190 0.000 2.090 88 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 88 R C 2.616 179.051 176.300 0.225 0.000 1.110 88 R CA 1.113 57.320 56.100 0.179 0.000 0.973 88 R CB -0.779 29.605 30.300 0.139 0.000 0.869 88 R HN 0.357 nan 8.270 nan 0.000 0.440 89 G N 0.990 109.867 108.800 0.128 0.000 2.394 89 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 89 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 89 G C 1.409 176.374 174.900 0.108 0.000 1.165 89 G CA 0.230 45.391 45.100 0.102 0.000 0.784 89 G HN 0.100 nan 8.290 nan 0.000 0.535 90 L N 0.286 121.522 121.223 0.021 0.000 2.265 90 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 90 L C 3.008 179.869 176.870 -0.015 0.000 1.117 90 L CA 0.529 55.348 54.840 -0.034 0.000 0.782 90 L CB -0.271 41.700 42.059 -0.147 0.000 0.914 90 L HN 0.103 nan 8.230 nan 0.000 0.441 91 R N -0.589 119.921 120.500 0.017 0.000 2.115 91 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 91 R C 1.936 178.186 176.300 -0.083 0.000 1.100 91 R CA 1.128 57.208 56.100 -0.034 0.000 0.980 91 R CB -0.745 29.530 30.300 -0.043 0.000 0.875 91 R HN 0.464 nan 8.270 nan 0.000 0.445 92 H N -0.185 118.877 119.070 -0.012 0.000 2.502 92 H HA 0.091 4.647 4.556 -0.000 0.000 0.283 92 H C 2.010 177.330 175.328 -0.014 0.000 1.015 92 H CA 0.794 56.837 56.048 -0.009 0.000 1.298 92 H CB 0.190 29.949 29.762 -0.005 0.000 1.411 92 H HN -0.076 nan 8.280 nan 0.000 0.556 93 R N 0.385 120.936 120.500 0.086 0.000 2.075 93 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 93 R C 2.220 178.526 176.300 0.009 0.000 1.140 93 R CA 1.365 57.486 56.100 0.034 0.000 0.928 93 R CB -0.221 30.083 30.300 0.007 0.000 0.834 93 R HN 0.170 nan 8.270 nan 0.000 0.429 94 R N -1.147 119.347 120.500 -0.010 0.000 2.236 94 R HA 0.008 4.348 4.340 -0.000 0.000 0.208 94 R C 0.376 176.662 176.300 -0.023 0.000 1.036 94 R CA 0.991 57.080 56.100 -0.019 0.000 1.001 94 R CB 0.316 30.600 30.300 -0.027 0.000 0.896 94 R HN 0.495 nan 8.270 nan 0.000 0.464 95 G N 0.077 108.857 108.800 -0.034 0.000 2.176 95 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 95 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 95 G C 0.044 174.897 174.900 -0.079 0.000 0.986 95 G CA -0.021 45.047 45.100 -0.052 0.000 0.643 95 G HN 0.164 nan 8.290 nan 0.000 0.522 96 L N 2.155 123.333 121.223 -0.075 0.000 2.482 96 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 96 L C -1.121 175.681 176.870 -0.113 0.000 1.228 96 L CA -1.579 53.218 54.840 -0.071 0.000 0.827 96 L CB 0.113 42.145 42.059 -0.047 0.000 1.099 96 L HN 0.026 nan 8.230 nan 0.000 0.494 97 P HA 0.033 nan 4.420 nan 0.000 0.274 97 P C 0.396 177.655 177.300 -0.069 0.000 1.231 97 P CA -0.304 62.744 63.100 -0.087 0.000 0.790 97 P CB 1.065 32.737 31.700 -0.046 0.000 0.951 98 V N 1.975 121.848 119.914 -0.069 0.000 3.461 98 V HA -0.013 4.107 4.120 -0.000 0.000 0.267 98 V C 1.858 177.968 176.094 0.026 0.000 1.186 98 V CA 1.316 63.615 62.300 -0.002 0.000 1.154 98 V CB -1.325 30.523 31.823 0.042 0.000 0.802 98 V HN 0.430 nan 8.190 nan 0.000 0.474 99 R N 0.684 121.189 120.500 0.008 0.000 2.334 99 R HA 0.330 4.670 4.340 -0.000 0.000 0.216 99 R C 1.688 177.996 176.300 0.014 0.000 0.905 99 R CA 0.397 56.504 56.100 0.011 0.000 1.064 99 R CB -0.329 29.972 30.300 0.002 0.000 1.046 99 R HN 0.458 nan 8.270 nan 0.000 0.508 100 G N 1.471 110.284 108.800 0.022 0.000 2.283 100 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.280 100 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.280 100 G C 0.019 174.927 174.900 0.013 0.000 1.029 100 G CA 0.648 45.765 45.100 0.028 0.000 0.840 100 G HN 0.387 nan 8.290 nan 0.000 0.505 101 Q N -0.838 118.964 119.800 0.004 0.000 2.577 101 Q HA 0.318 4.658 4.340 -0.000 0.000 0.183 101 Q C 0.942 176.942 176.000 0.000 0.000 1.167 101 Q CA -0.311 55.492 55.803 -0.000 0.000 1.234 101 Q CB 0.281 29.016 28.738 -0.005 0.000 1.569 101 Q HN 0.235 nan 8.270 nan 0.000 0.656 102 R N 2.155 122.654 120.500 -0.002 0.000 2.387 102 R HA -0.009 4.331 4.340 -0.000 0.000 0.321 102 R C 0.887 177.185 176.300 -0.003 0.000 1.174 102 R CA 0.415 56.514 56.100 -0.002 0.000 1.002 102 R CB -0.332 29.966 30.300 -0.003 0.000 1.028 102 R HN 0.789 nan 8.270 nan 0.000 0.482 103 T N -1.246 113.307 114.554 -0.001 0.000 3.035 103 T HA -0.044 4.306 4.350 -0.000 0.000 0.259 103 T C 1.726 176.424 174.700 -0.003 0.000 1.078 103 T CA 0.079 62.177 62.100 -0.003 0.000 1.132 103 T CB 0.126 68.993 68.868 -0.001 0.000 0.900 103 T HN 0.423 nan 8.240 nan 0.000 0.480 104 R N 1.896 122.395 120.500 -0.001 0.000 2.241 104 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 104 R C 1.582 177.881 176.300 -0.002 0.000 1.101 104 R CA 1.627 57.727 56.100 -0.001 0.000 0.995 104 R CB -0.287 30.013 30.300 0.000 0.000 0.870 104 R HN 0.719 nan 8.270 nan 0.000 0.463 105 T N -2.164 112.389 114.554 -0.003 0.000 1.744 105 T HA 0.139 4.489 4.350 -0.000 0.000 0.186 105 T C 1.014 175.711 174.700 -0.005 0.000 0.723 105 T CA -0.276 61.821 62.100 -0.004 0.000 1.264 105 T CB -0.461 68.405 68.868 -0.004 0.000 3.334 105 T HN 0.158 nan 8.240 nan 0.000 0.421 106 N N 2.242 120.938 118.700 -0.006 0.000 2.062 106 N HA 0.178 4.918 4.740 -0.000 0.000 0.221 106 N C 1.350 176.855 175.510 -0.009 0.000 1.230 106 N CA 0.768 53.813 53.050 -0.007 0.000 0.958 106 N CB -1.127 37.356 38.487 -0.007 0.000 1.021 106 N HN 1.539 nan 8.380 nan 0.000 0.400 107 A N -1.794 121.019 122.820 -0.011 0.000 2.945 107 A HA -0.179 4.141 4.320 -0.000 0.000 0.251 107 A C 1.241 178.816 177.584 -0.016 0.000 1.355 107 A CA 1.020 53.048 52.037 -0.014 0.000 0.905 107 A CB -2.041 16.949 19.000 -0.016 0.000 1.104 107 A HN 0.491 nan 8.150 nan 0.000 0.733 108 R N -0.168 120.324 120.500 -0.013 0.000 2.241 108 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 108 R C 2.080 178.372 176.300 -0.013 0.000 1.101 108 R CA 1.759 57.852 56.100 -0.012 0.000 0.995 108 R CB -0.920 29.375 30.300 -0.009 0.000 0.870 108 R HN 0.702 nan 8.270 nan 0.000 0.463 109 T N -0.065 114.481 114.554 -0.015 0.000 2.759 109 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 109 T C 1.549 176.238 174.700 -0.018 0.000 1.042 109 T CA 1.491 63.582 62.100 -0.015 0.000 1.140 109 T CB -0.043 68.815 68.868 -0.016 0.000 0.864 109 T HN 0.315 nan 8.240 nan 0.000 0.455 110 R N 0.036 120.522 120.500 -0.024 0.000 2.250 110 R HA 0.216 4.556 4.340 -0.000 0.000 0.194 110 R C 2.000 178.285 176.300 -0.025 0.000 0.927 110 R CA 0.223 56.305 56.100 -0.030 0.000 1.052 110 R CB 0.226 30.496 30.300 -0.051 0.000 1.055 110 R HN 0.249 nan 8.270 nan 0.000 0.537 111 K N 0.851 121.238 120.400 -0.022 0.000 2.525 111 K HA 0.111 4.431 4.320 -0.000 0.000 0.192 111 K C 0.736 177.328 176.600 -0.013 0.000 1.029 111 K CA 0.433 56.710 56.287 -0.018 0.000 1.029 111 K CB 0.402 32.892 32.500 -0.017 0.000 0.814 111 K HN 0.275 nan 8.250 nan 0.000 0.503 112 G N 2.358 111.151 108.800 -0.011 0.000 2.645 112 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.239 112 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.239 112 G C -2.547 172.349 174.900 -0.007 0.000 1.331 112 G CA -0.746 44.350 45.100 -0.008 0.000 0.890 112 G HN 0.061 nan 8.290 nan 0.000 0.572 113 P HA 0.251 nan 4.420 nan 0.000 0.271 113 P C -0.202 177.095 177.300 -0.005 0.000 1.244 113 P CA -0.146 62.951 63.100 -0.005 0.000 0.793 113 P CB 0.338 32.036 31.700 -0.003 0.000 0.984 114 R N 1.052 121.549 120.500 -0.004 0.000 2.288 114 R HA 0.134 4.474 4.340 -0.000 0.000 0.330 114 R C 0.073 176.371 176.300 -0.004 0.000 1.069 114 R CA -0.189 55.908 56.100 -0.004 0.000 0.941 114 R CB -0.129 30.168 30.300 -0.004 0.000 0.998 114 R HN 0.273 nan 8.270 nan 0.000 0.452 115 K N 2.462 122.860 120.400 -0.004 0.000 2.187 115 K HA 0.065 4.385 4.320 -0.000 0.000 0.242 115 K C 0.817 177.415 176.600 -0.003 0.000 1.179 115 K CA -0.004 56.281 56.287 -0.004 0.000 1.097 115 K CB 0.386 32.883 32.500 -0.004 0.000 1.634 115 K HN 0.470 nan 8.250 nan 0.000 0.335 116 T N 0.034 114.587 114.554 -0.003 0.000 2.399 116 T HA -0.231 4.119 4.350 -0.000 0.000 0.242 116 T C 0.232 174.930 174.700 -0.003 0.000 1.348 116 T CA 1.434 63.532 62.100 -0.003 0.000 1.200 116 T CB -0.417 68.450 68.868 -0.002 0.000 0.862 116 T HN 0.354 nan 8.240 nan 0.000 0.404 117 V N 1.367 121.280 119.914 -0.002 0.000 4.156 117 V HA 0.106 4.226 4.120 -0.000 0.000 0.472 117 V C -0.056 176.037 176.094 -0.002 0.000 0.683 117 V CA 0.266 62.564 62.300 -0.002 0.000 1.888 117 V CB -2.237 29.585 31.823 -0.003 0.000 2.269 117 V HN 1.115 nan 8.190 nan 0.000 0.499 118 A N 0.000 122.819 122.820 -0.002 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 118 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486