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 2v57_1_B DATA FIRST_RESID 9 DATA SEQUENCE GARERTRRAI LDAAMLVLAD HPTAALGDIA AAAGVGRSTV HRYYPERTDL DATA SEQUENCE LRALARHVHD LSNAAIERAD PTSGPVDAAL RRVVESQLDL GPIVLFVYYE DATA SEQUENCE PSILADPELA AYFDIGDEAI VEVLNRASTE RXXYPPGWAR RVFWALMQAG DATA SEQUENCE YEAAKDGMPR HQIVDAIMTS LTSGIITL 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 9 G C 0.000 174.919 174.900 0.032 0.000 0.946 9 G CA 0.000 45.115 45.100 0.024 0.000 0.502 10 A N -0.243 122.597 122.820 0.033 0.000 1.908 10 A HA -0.016 4.304 4.320 0.001 0.000 0.218 10 A C 2.296 179.925 177.584 0.076 0.000 1.181 10 A CA 2.111 54.173 52.037 0.042 0.000 0.627 10 A CB -0.418 18.605 19.000 0.039 0.000 0.818 10 A HN 0.590 nan 8.150 nan 0.000 0.445 11 R N -0.859 119.698 120.500 0.096 0.000 2.092 11 R HA -0.111 4.230 4.340 0.001 0.000 0.231 11 R C 2.306 178.716 176.300 0.185 0.000 1.119 11 R CA 1.364 57.573 56.100 0.182 0.000 0.970 11 R CB -0.290 30.059 30.300 0.082 0.000 0.864 11 R HN 0.805 nan 8.270 nan 0.000 0.440 12 E N 1.120 121.378 120.200 0.097 0.000 2.051 12 E HA -0.211 4.139 4.350 0.001 0.000 0.192 12 E C 2.049 178.684 176.600 0.059 0.000 0.991 12 E CA 1.242 57.689 56.400 0.078 0.000 0.799 12 E CB 0.113 29.843 29.700 0.051 0.000 0.748 12 E HN 0.185 nan 8.360 nan 0.000 0.449 13 R N -0.415 120.110 120.500 0.041 0.000 2.081 13 R HA -0.089 4.251 4.340 0.001 0.000 0.235 13 R C 2.477 178.764 176.300 -0.021 0.000 1.131 13 R CA 1.870 57.976 56.100 0.011 0.000 0.960 13 R CB -0.333 29.971 30.300 0.008 0.000 0.856 13 R HN 0.222 nan 8.270 nan 0.000 0.436 14 T N 0.286 114.822 114.554 -0.029 0.000 2.746 14 T HA -0.182 4.168 4.350 0.001 0.000 0.267 14 T C 1.734 176.288 174.700 -0.243 0.000 1.039 14 T CA 1.312 63.311 62.100 -0.168 0.000 1.142 14 T CB -0.178 68.543 68.868 -0.245 0.000 0.866 14 T HN 0.288 nan 8.240 nan 0.000 0.444 15 R N 0.860 121.316 120.500 -0.074 0.000 2.083 15 R HA -0.140 4.200 4.340 0.001 0.000 0.237 15 R C 2.888 179.177 176.300 -0.019 0.000 1.137 15 R CA 1.820 57.939 56.100 0.031 0.000 0.951 15 R CB -0.248 30.170 30.300 0.198 0.000 0.851 15 R HN 0.362 nan 8.270 nan 0.000 0.434 16 R N 0.293 120.769 120.500 -0.039 0.000 2.096 16 R HA 0.011 4.351 4.340 0.001 0.000 0.235 16 R C 2.300 178.548 176.300 -0.086 0.000 1.127 16 R CA 1.626 57.678 56.100 -0.081 0.000 0.968 16 R CB -1.457 28.820 30.300 -0.037 0.000 0.861 16 R HN 0.538 nan 8.270 nan 0.000 0.440 17 A N 1.036 123.808 122.820 -0.079 0.000 1.877 17 A HA -0.019 4.301 4.320 0.001 0.000 0.216 17 A C 2.459 179.985 177.584 -0.096 0.000 1.186 17 A CA 1.573 53.561 52.037 -0.082 0.000 0.620 17 A CB -0.358 18.589 19.000 -0.088 0.000 0.822 17 A HN 0.527 nan 8.150 nan 0.000 0.443 18 I N -0.418 120.084 120.570 -0.113 0.000 2.179 18 I HA -0.255 3.915 4.170 0.001 0.000 0.242 18 I C 2.400 178.449 176.117 -0.113 0.000 1.088 18 I CA 1.125 62.364 61.300 -0.102 0.000 1.357 18 I CB -0.351 37.619 38.000 -0.049 0.000 1.051 18 I HN 0.282 nan 8.210 nan 0.000 0.409 19 L N 0.194 121.344 121.223 -0.121 0.000 2.046 19 L HA -0.231 4.110 4.340 0.001 0.000 0.208 19 L C 2.133 178.935 176.870 -0.113 0.000 1.077 19 L CA 1.265 56.005 54.840 -0.167 0.000 0.747 19 L CB -0.667 41.212 42.059 -0.300 0.000 0.896 19 L HN 0.252 nan 8.230 nan 0.000 0.432 20 D N 0.082 120.428 120.400 -0.091 0.000 2.144 20 D HA -0.127 4.513 4.640 0.001 0.000 0.200 20 D C 2.218 178.489 176.300 -0.048 0.000 0.978 20 D CA 1.405 55.383 54.000 -0.037 0.000 0.833 20 D CB -0.003 40.784 40.800 -0.023 0.000 0.961 20 D HN 0.291 nan 8.370 nan 0.000 0.470 21 A N 0.850 123.628 122.820 -0.069 0.000 1.930 21 A HA 0.005 4.325 4.320 0.001 0.000 0.217 21 A C 2.281 179.810 177.584 -0.092 0.000 1.175 21 A CA 1.957 53.950 52.037 -0.073 0.000 0.627 21 A CB -0.617 18.335 19.000 -0.080 0.000 0.815 21 A HN 0.222 nan 8.150 nan 0.000 0.443 22 A N -0.509 122.240 122.820 -0.117 0.000 1.902 22 A HA -0.116 4.205 4.320 0.001 0.000 0.217 22 A C 2.244 179.731 177.584 -0.163 0.000 1.181 22 A CA 1.754 53.697 52.037 -0.157 0.000 0.623 22 A CB -0.542 18.346 19.000 -0.187 0.000 0.818 22 A HN 0.514 nan 8.150 nan 0.000 0.443 23 M N -1.352 118.186 119.600 -0.104 0.000 2.149 23 M HA -0.144 4.337 4.480 0.001 0.000 0.261 23 M C 2.177 178.426 176.300 -0.087 0.000 1.064 23 M CA 1.524 56.774 55.300 -0.082 0.000 1.102 23 M CB -0.312 32.284 32.600 -0.008 0.000 1.369 23 M HN 0.501 nan 8.290 nan 0.000 0.408 24 L N -0.432 120.752 121.223 -0.065 0.000 2.068 24 L HA -0.041 4.300 4.340 0.001 0.000 0.204 24 L C 2.075 178.920 176.870 -0.043 0.000 1.076 24 L CA 1.352 56.165 54.840 -0.044 0.000 0.753 24 L CB -0.375 41.669 42.059 -0.026 0.000 0.910 24 L HN -0.027 nan 8.230 nan 0.000 0.439 25 V N -0.247 119.633 119.914 -0.058 0.000 2.323 25 V HA -0.238 3.882 4.120 0.001 0.000 0.244 25 V C 2.459 178.528 176.094 -0.042 0.000 1.041 25 V CA 1.876 64.164 62.300 -0.020 0.000 1.025 25 V CB -0.488 31.299 31.823 -0.059 0.000 0.656 25 V HN 0.400 nan 8.190 nan 0.000 0.451 26 L N 0.224 121.330 121.223 -0.195 0.000 2.291 26 L HA -0.034 4.306 4.340 0.001 0.000 0.214 26 L C 2.566 179.266 176.870 -0.284 0.000 1.120 26 L CA 1.057 55.677 54.840 -0.366 0.000 0.799 26 L CB -0.682 40.855 42.059 -0.870 0.000 0.925 26 L HN 0.339 nan 8.230 nan 0.000 0.446 27 A N -0.528 122.181 122.820 -0.185 0.000 2.121 27 A HA -0.167 4.154 4.320 0.001 0.000 0.218 27 A C 1.552 179.094 177.584 -0.070 0.000 1.154 27 A CA 1.735 53.715 52.037 -0.095 0.000 0.679 27 A CB -0.181 18.774 19.000 -0.075 0.000 0.795 27 A HN 0.363 nan 8.150 nan 0.000 0.458 28 D N -2.588 117.755 120.400 -0.095 0.000 2.489 28 D HA 0.165 4.805 4.640 0.001 0.000 0.231 28 D C -0.553 175.461 176.300 -0.476 0.000 1.114 28 D CA 0.388 54.247 54.000 -0.235 0.000 0.842 28 D CB 0.166 40.832 40.800 -0.223 0.000 1.133 28 D HN 0.583 nan 8.370 nan 0.000 0.506 29 H N -0.381 118.672 119.070 -0.028 0.000 2.538 29 H HA 0.235 4.792 4.556 0.002 0.000 0.239 29 H C -1.990 173.333 175.328 -0.008 0.000 1.401 29 H CA -1.126 54.914 56.048 -0.013 0.000 1.499 29 H CB 1.606 31.352 29.762 -0.027 0.000 1.624 29 H HN -0.144 nan 8.280 nan 0.000 0.524 30 P HA -0.141 nan 4.420 nan 0.000 0.222 30 P C 1.387 178.835 177.300 0.246 0.000 1.147 30 P CA 1.259 64.499 63.100 0.234 0.000 0.790 30 P CB 0.264 32.153 31.700 0.315 0.000 0.780 31 T N -4.375 110.275 114.554 0.160 0.000 3.122 31 T HA 0.461 4.811 4.350 0.001 0.000 0.250 31 T C 0.828 175.580 174.700 0.085 0.000 1.067 31 T CA -0.394 61.781 62.100 0.125 0.000 0.966 31 T CB -0.648 68.277 68.868 0.096 0.000 1.002 31 T HN 0.034 nan 8.240 nan 0.000 0.542 32 A N 1.489 124.351 122.820 0.070 0.000 2.567 32 A HA 0.597 4.917 4.320 0.001 0.000 0.240 32 A C 0.997 178.584 177.584 0.006 0.000 1.053 32 A CA -0.116 51.932 52.037 0.017 0.000 0.755 32 A CB -0.575 18.415 19.000 -0.016 0.000 0.978 32 A HN 0.870 nan 8.150 nan 0.000 0.507 33 A N 2.027 124.846 122.820 -0.001 0.000 2.406 33 A HA 0.382 4.702 4.320 0.001 0.000 0.243 33 A C 1.252 178.827 177.584 -0.014 0.000 1.082 33 A CA 0.062 52.103 52.037 0.006 0.000 0.786 33 A CB -0.014 18.992 19.000 0.010 0.000 1.029 33 A HN 1.607 nan 8.150 nan 0.000 0.495 34 L N 2.402 123.626 121.223 0.002 0.000 2.081 34 L HA -0.086 4.255 4.340 0.001 0.000 0.212 34 L C 2.309 179.138 176.870 -0.069 0.000 1.080 34 L CA 2.845 57.667 54.840 -0.030 0.000 0.754 34 L CB -0.984 41.081 42.059 0.010 0.000 0.893 34 L HN 0.824 nan 8.230 nan 0.000 0.433 35 G N -1.439 107.334 108.800 -0.046 0.000 2.422 35 G HA2 -0.292 3.668 3.960 0.001 0.000 0.218 35 G HA3 -0.292 3.668 3.960 0.001 0.000 0.218 35 G C 1.438 176.302 174.900 -0.059 0.000 1.140 35 G CA 0.720 45.787 45.100 -0.056 0.000 0.775 35 G HN 0.516 nan 8.290 nan 0.000 0.545 36 D N 0.593 120.959 120.400 -0.055 0.000 2.149 36 D HA -0.050 4.590 4.640 0.001 0.000 0.201 36 D C 2.531 178.782 176.300 -0.081 0.000 0.972 36 D CA 0.444 54.402 54.000 -0.070 0.000 0.835 36 D CB -0.002 40.751 40.800 -0.077 0.000 0.966 36 D HN 0.364 nan 8.370 nan 0.000 0.476 37 I N 1.201 121.721 120.570 -0.083 0.000 2.286 37 I HA -0.238 3.933 4.170 0.001 0.000 0.248 37 I C 2.730 178.792 176.117 -0.093 0.000 1.115 37 I CA 0.884 62.128 61.300 -0.093 0.000 1.392 37 I CB -0.259 37.678 38.000 -0.106 0.000 1.065 37 I HN -0.026 nan 8.210 nan 0.000 0.418 38 A N 1.001 123.764 122.820 -0.095 0.000 1.865 38 A HA -0.235 4.085 4.320 0.001 0.000 0.217 38 A C 2.584 180.119 177.584 -0.082 0.000 1.191 38 A CA 2.120 54.098 52.037 -0.098 0.000 0.623 38 A CB -0.974 17.961 19.000 -0.109 0.000 0.826 38 A HN 0.429 nan 8.150 nan 0.000 0.444 39 A N -0.247 122.530 122.820 -0.071 0.000 1.908 39 A HA 0.099 4.420 4.320 0.001 0.000 0.218 39 A C 2.480 180.028 177.584 -0.060 0.000 1.181 39 A CA 2.317 54.318 52.037 -0.060 0.000 0.627 39 A CB -1.046 17.921 19.000 -0.056 0.000 0.818 39 A HN 1.200 nan 8.150 nan 0.000 0.445 40 A N -0.732 122.048 122.820 -0.067 0.000 2.067 40 A HA 0.279 4.599 4.320 0.001 0.000 0.219 40 A C 2.206 179.754 177.584 -0.061 0.000 1.158 40 A CA 1.688 53.688 52.037 -0.062 0.000 0.661 40 A CB -0.596 18.365 19.000 -0.066 0.000 0.801 40 A HN 1.065 nan 8.150 nan 0.000 0.452 41 A N -1.877 120.900 122.820 -0.072 0.000 2.238 41 A HA 0.429 4.749 4.320 0.001 0.000 0.210 41 A C 1.721 179.262 177.584 -0.072 0.000 1.179 41 A CA 1.106 53.097 52.037 -0.077 0.000 0.827 41 A CB -0.706 18.235 19.000 -0.099 0.000 0.856 41 A HN 1.811 nan 8.150 nan 0.000 0.488 42 G N -0.875 107.887 108.800 -0.063 0.000 2.147 42 G HA2 -0.075 3.885 3.960 0.001 0.000 0.244 42 G HA3 -0.075 3.885 3.960 0.001 0.000 0.244 42 G C 0.234 175.099 174.900 -0.059 0.000 1.005 42 G CA 0.689 45.758 45.100 -0.053 0.000 0.713 42 G HN 1.802 nan 8.290 nan 0.000 0.515 43 V N -2.599 117.272 119.914 -0.072 0.000 3.001 43 V HA 1.008 5.128 4.120 0.001 0.000 0.314 43 V C 0.815 176.871 176.094 -0.065 0.000 1.099 43 V CA -0.371 61.883 62.300 -0.075 0.000 0.989 43 V CB 1.717 33.471 31.823 -0.116 0.000 1.040 43 V HN 1.326 nan 8.190 nan 0.000 0.434 44 G N 0.699 109.470 108.800 -0.048 0.000 2.503 44 G HA2 0.336 4.296 3.960 0.001 0.000 0.257 44 G HA3 0.336 4.296 3.960 0.001 0.000 0.257 44 G C 0.414 175.282 174.900 -0.053 0.000 1.214 44 G CA -0.202 44.877 45.100 -0.035 0.000 0.839 44 G HN 1.071 nan 8.290 nan 0.000 0.559 45 R N 0.419 120.890 120.500 -0.049 0.000 2.117 45 R HA -0.143 4.198 4.340 0.001 0.000 0.243 45 R C 2.723 178.987 176.300 -0.059 0.000 1.143 45 R CA 1.864 57.908 56.100 -0.093 0.000 0.968 45 R CB -0.318 29.974 30.300 -0.014 0.000 0.863 45 R HN 0.551 nan 8.270 nan 0.000 0.444 46 S N -0.805 114.922 115.700 0.045 0.000 2.359 46 S HA -0.141 4.330 4.470 0.001 0.000 0.224 46 S C 1.707 176.361 174.600 0.090 0.000 1.035 46 S CA 1.996 60.260 58.200 0.106 0.000 1.018 46 S CB -0.236 63.007 63.200 0.072 0.000 0.876 46 S HN 0.477 nan 8.310 nan 0.000 0.448 47 T N 1.571 116.152 114.554 0.044 0.000 2.777 47 T HA -0.038 4.312 4.350 0.001 0.000 0.266 47 T C 1.839 176.594 174.700 0.090 0.000 1.040 47 T CA 1.438 63.581 62.100 0.072 0.000 1.141 47 T CB -0.481 68.396 68.868 0.016 0.000 0.868 47 T HN 0.272 nan 8.240 nan 0.000 0.444 48 V N 1.136 121.027 119.914 -0.038 0.000 2.469 48 V HA -0.214 3.906 4.120 0.001 0.000 0.251 48 V C 2.085 178.211 176.094 0.053 0.000 1.064 48 V CA 1.752 64.024 62.300 -0.047 0.000 1.066 48 V CB -0.747 30.979 31.823 -0.161 0.000 0.667 48 V HN 0.657 nan 8.190 nan 0.000 0.461 49 H N -0.554 118.589 119.070 0.122 0.000 2.495 49 H HA 0.010 4.566 4.556 0.000 0.000 0.287 49 H C 2.396 177.766 175.328 0.069 0.000 1.033 49 H CA 0.749 56.855 56.048 0.097 0.000 1.307 49 H CB 0.046 29.844 29.762 0.060 0.000 1.401 49 H HN 0.313 nan 8.280 nan 0.000 0.555 50 R N -0.416 120.197 120.500 0.189 0.000 2.236 50 R HA -0.063 4.277 4.340 0.001 0.000 0.208 50 R C 0.843 177.077 176.300 -0.109 0.000 1.036 50 R CA 0.916 57.048 56.100 0.052 0.000 1.001 50 R CB 0.177 30.505 30.300 0.045 0.000 0.896 50 R HN 0.469 nan 8.270 nan 0.000 0.464 51 Y N -1.799 118.393 120.300 -0.180 0.000 2.422 51 Y HA 0.087 4.638 4.550 0.001 0.000 0.291 51 Y C 0.053 175.469 175.900 -0.807 0.000 1.144 51 Y CA 0.084 57.883 58.100 -0.502 0.000 1.208 51 Y CB 0.615 38.760 38.460 -0.524 0.000 1.195 51 Y HN -0.138 nan 8.280 nan 0.000 0.535 52 Y N -0.329 120.080 120.300 0.182 0.000 2.402 52 Y HA 0.337 4.888 4.550 0.001 0.000 0.325 52 Y C -2.246 173.755 175.900 0.169 0.000 1.009 52 Y CA -3.187 54.985 58.100 0.120 0.000 1.278 52 Y CB 1.077 39.587 38.460 0.084 0.000 1.105 52 Y HN -0.106 nan 8.280 nan 0.000 0.476 53 P HA -0.095 nan 4.420 nan 0.000 0.218 53 P C -0.346 177.081 177.300 0.212 0.000 1.149 53 P CA 1.442 64.657 63.100 0.192 0.000 0.817 53 P CB 0.669 32.412 31.700 0.072 0.000 0.785 54 E N -2.338 117.980 120.200 0.196 0.000 2.369 54 E HA 0.283 4.633 4.350 0.001 0.000 0.270 54 E C 0.516 177.208 176.600 0.154 0.000 0.909 54 E CA -0.879 55.612 56.400 0.151 0.000 0.775 54 E CB 1.790 31.536 29.700 0.077 0.000 1.270 54 E HN -0.245 nan 8.360 nan 0.000 0.445 55 R N 0.459 121.031 120.500 0.120 0.000 2.103 55 R HA -0.178 4.162 4.340 0.001 0.000 0.242 55 R C 2.054 178.385 176.300 0.052 0.000 1.142 55 R CA 2.309 58.456 56.100 0.078 0.000 0.960 55 R CB -0.226 30.115 30.300 0.069 0.000 0.858 55 R HN 0.523 nan 8.270 nan 0.000 0.439 56 T N 0.502 115.087 114.554 0.052 0.000 2.803 56 T HA -0.129 4.221 4.350 0.001 0.000 0.269 56 T C 1.008 175.726 174.700 0.029 0.000 1.052 56 T CA 1.718 63.837 62.100 0.033 0.000 1.136 56 T CB -0.251 68.628 68.868 0.018 0.000 0.864 56 T HN 0.359 nan 8.240 nan 0.000 0.467 57 D N 0.717 121.157 120.400 0.066 0.000 2.144 57 D HA -0.046 4.594 4.640 0.001 0.000 0.200 57 D C 2.006 178.341 176.300 0.059 0.000 0.978 57 D CA 0.652 54.719 54.000 0.112 0.000 0.833 57 D CB -0.308 40.619 40.800 0.212 0.000 0.961 57 D HN 0.350 nan 8.370 nan 0.000 0.470 58 L N 0.566 121.740 121.223 -0.081 0.000 2.093 58 L HA -0.099 4.242 4.340 0.001 0.000 0.208 58 L C 1.953 178.674 176.870 -0.248 0.000 1.085 58 L CA 1.173 55.729 54.840 -0.472 0.000 0.755 58 L CB -0.486 41.306 42.059 -0.445 0.000 0.904 58 L HN -0.106 nan 8.230 nan 0.000 0.435 59 L N -0.244 120.935 121.223 -0.072 0.000 2.046 59 L HA -0.152 4.188 4.340 0.001 0.000 0.208 59 L C 2.750 179.628 176.870 0.013 0.000 1.077 59 L CA 1.745 56.607 54.840 0.036 0.000 0.747 59 L CB -0.919 41.203 42.059 0.105 0.000 0.896 59 L HN 0.268 nan 8.230 nan 0.000 0.432 60 R N -0.989 119.494 120.500 -0.028 0.000 2.075 60 R HA -0.079 4.261 4.340 0.001 0.000 0.232 60 R C 2.291 178.557 176.300 -0.056 0.000 1.126 60 R CA 1.251 57.315 56.100 -0.059 0.000 0.963 60 R CB -0.699 29.558 30.300 -0.071 0.000 0.858 60 R HN 0.355 nan 8.270 nan 0.000 0.435 61 A N 1.363 124.158 122.820 -0.041 0.000 1.908 61 A HA -0.179 4.141 4.320 0.001 0.000 0.218 61 A C 2.117 179.703 177.584 0.003 0.000 1.181 61 A CA 1.319 53.349 52.037 -0.011 0.000 0.627 61 A CB -0.520 18.507 19.000 0.046 0.000 0.818 61 A HN 0.265 nan 8.150 nan 0.000 0.445 62 L N -0.390 120.814 121.223 -0.032 0.000 2.046 62 L HA -0.027 4.314 4.340 0.001 0.000 0.208 62 L C 2.651 179.609 176.870 0.145 0.000 1.077 62 L CA 2.207 57.073 54.840 0.044 0.000 0.747 62 L CB -0.762 41.294 42.059 -0.004 0.000 0.896 62 L HN 0.331 nan 8.230 nan 0.000 0.432 63 A N -0.285 122.623 122.820 0.147 0.000 1.877 63 A HA -0.216 4.104 4.320 0.001 0.000 0.216 63 A C 2.398 180.185 177.584 0.338 0.000 1.186 63 A CA 1.775 53.972 52.037 0.267 0.000 0.620 63 A CB -0.586 18.552 19.000 0.230 0.000 0.822 63 A HN 0.500 nan 8.150 nan 0.000 0.443 64 R N -1.572 119.013 120.500 0.142 0.000 2.094 64 R HA -0.239 4.102 4.340 0.001 0.000 0.239 64 R C 2.292 178.751 176.300 0.265 0.000 1.137 64 R CA 1.985 58.104 56.100 0.032 0.000 0.943 64 R CB -0.703 29.341 30.300 -0.427 0.000 0.850 64 R HN 0.802 nan 8.270 nan 0.000 0.433 65 H N 0.554 119.692 119.070 0.113 0.000 2.319 65 H HA -0.081 4.475 4.556 0.000 0.000 0.299 65 H C 1.905 177.303 175.328 0.116 0.000 1.092 65 H CA 1.857 57.973 56.048 0.114 0.000 1.302 65 H CB -0.171 29.631 29.762 0.067 0.000 1.373 65 H HN -0.060 nan 8.280 nan 0.000 0.497 66 V N 0.226 120.167 119.914 0.046 0.000 2.343 66 V HA -0.278 3.842 4.120 0.001 0.000 0.247 66 V C 2.345 178.420 176.094 -0.031 0.000 1.051 66 V CA 2.311 64.589 62.300 -0.037 0.000 1.036 66 V CB -0.826 31.013 31.823 0.027 0.000 0.654 66 V HN 0.588 nan 8.190 nan 0.000 0.451 67 H N 0.634 119.670 119.070 -0.056 0.000 2.352 67 H HA -0.173 4.383 4.556 0.000 0.000 0.299 67 H C 2.043 177.371 175.328 -0.001 0.000 1.097 67 H CA 2.091 58.075 56.048 -0.107 0.000 1.311 67 H CB -0.229 29.506 29.762 -0.046 0.000 1.377 67 H HN 0.407 nan 8.280 nan 0.000 0.504 68 D N 0.150 120.574 120.400 0.041 0.000 2.104 68 D HA -0.155 4.486 4.640 0.001 0.000 0.194 68 D C 2.446 178.669 176.300 -0.128 0.000 0.994 68 D CA 1.285 55.265 54.000 -0.033 0.000 0.830 68 D CB -0.366 40.480 40.800 0.076 0.000 0.959 68 D HN 0.407 nan 8.370 nan 0.000 0.452 69 L N 0.414 121.530 121.223 -0.179 0.000 2.083 69 L HA -0.156 4.184 4.340 0.001 0.000 0.209 69 L C 2.567 179.388 176.870 -0.082 0.000 1.083 69 L CA 0.936 55.685 54.840 -0.152 0.000 0.752 69 L CB -0.438 41.502 42.059 -0.199 0.000 0.899 69 L HN 0.006 nan 8.230 nan 0.000 0.433 70 S N 0.167 115.815 115.700 -0.086 0.000 2.356 70 S HA -0.178 4.293 4.470 0.001 0.000 0.223 70 S C 1.886 176.456 174.600 -0.050 0.000 1.032 70 S CA 1.558 59.751 58.200 -0.011 0.000 1.005 70 S CB -0.194 63.010 63.200 0.006 0.000 0.867 70 S HN 0.433 nan 8.310 nan 0.000 0.449 71 N N 1.737 120.333 118.700 -0.174 0.000 2.120 71 N HA 0.007 4.748 4.740 0.001 0.000 0.188 71 N C 1.916 177.380 175.510 -0.076 0.000 1.024 71 N CA 1.403 54.363 53.050 -0.149 0.000 0.852 71 N CB -0.884 37.467 38.487 -0.227 0.000 1.003 71 N HN 0.538 nan 8.380 nan 0.000 0.424 72 A N 0.787 123.568 122.820 -0.066 0.000 1.930 72 A HA 0.079 4.400 4.320 0.001 0.000 0.217 72 A C 2.329 179.902 177.584 -0.018 0.000 1.175 72 A CA 1.751 53.767 52.037 -0.034 0.000 0.627 72 A CB -0.634 18.350 19.000 -0.026 0.000 0.815 72 A HN 0.317 nan 8.150 nan 0.000 0.443 73 A N 0.085 122.899 122.820 -0.011 0.000 1.930 73 A HA -0.017 4.304 4.320 0.001 0.000 0.217 73 A C 2.067 179.655 177.584 0.006 0.000 1.175 73 A CA 1.357 53.400 52.037 0.009 0.000 0.627 73 A CB -0.572 18.448 19.000 0.033 0.000 0.815 73 A HN 0.495 nan 8.150 nan 0.000 0.443 74 I N -0.556 120.014 120.570 -0.001 0.000 2.226 74 I HA -0.258 3.913 4.170 0.001 0.000 0.245 74 I C 2.524 178.628 176.117 -0.022 0.000 1.100 74 I CA 1.802 63.092 61.300 -0.017 0.000 1.374 74 I CB -0.397 37.586 38.000 -0.029 0.000 1.057 74 I HN 0.523 nan 8.210 nan 0.000 0.413 75 E N 1.454 121.641 120.200 -0.021 0.000 2.051 75 E HA -0.271 4.079 4.350 0.001 0.000 0.192 75 E C 2.385 178.978 176.600 -0.011 0.000 0.991 75 E CA 1.128 57.517 56.400 -0.018 0.000 0.799 75 E CB -0.026 29.663 29.700 -0.018 0.000 0.748 75 E HN 0.277 nan 8.360 nan 0.000 0.449 76 R N -0.214 120.282 120.500 -0.007 0.000 2.189 76 R HA -0.039 4.301 4.340 0.001 0.000 0.223 76 R C 1.744 178.043 176.300 -0.002 0.000 1.092 76 R CA 0.958 57.057 56.100 -0.001 0.000 0.989 76 R CB -0.115 30.187 30.300 0.003 0.000 0.876 76 R HN 0.163 nan 8.270 nan 0.000 0.457 77 A N 0.706 123.523 122.820 -0.005 0.000 2.235 77 A HA 0.096 4.416 4.320 0.001 0.000 0.208 77 A C 0.481 178.059 177.584 -0.010 0.000 1.172 77 A CA 0.934 52.967 52.037 -0.006 0.000 0.786 77 A CB -0.900 18.094 19.000 -0.009 0.000 0.804 77 A HN 0.611 nan 8.150 nan 0.000 0.479 78 D N -0.645 119.749 120.400 -0.010 0.000 2.802 78 D HA -0.138 4.502 4.640 0.001 0.000 0.229 78 D C -0.972 175.319 176.300 -0.016 0.000 1.203 78 D CA 0.669 54.662 54.000 -0.011 0.000 0.712 78 D CB -2.280 38.516 40.800 -0.007 0.000 0.973 78 D HN 0.477 nan 8.370 nan 0.000 0.407 79 P HA -0.022 nan 4.420 nan 0.000 0.228 79 P C 1.598 178.882 177.300 -0.027 0.000 1.151 79 P CA 1.919 65.001 63.100 -0.031 0.000 0.770 79 P CB 0.177 31.851 31.700 -0.044 0.000 0.786 80 T N -6.399 108.143 114.554 -0.020 0.000 3.044 80 T HA 0.224 4.574 4.350 0.001 0.000 0.260 80 T C 0.616 175.309 174.700 -0.012 0.000 1.019 80 T CA -0.258 61.832 62.100 -0.017 0.000 0.921 80 T CB -0.424 68.435 68.868 -0.015 0.000 1.053 80 T HN -0.161 nan 8.240 nan 0.000 0.533 81 S N 1.768 117.461 115.700 -0.011 0.000 2.489 81 S HA 0.630 5.100 4.470 0.001 0.000 0.277 81 S C 1.016 175.612 174.600 -0.007 0.000 1.230 81 S CA 0.014 58.210 58.200 -0.008 0.000 1.053 81 S CB 0.502 63.699 63.200 -0.006 0.000 0.955 81 S HN 1.040 nan 8.310 nan 0.000 0.488 82 G N 4.735 113.532 108.800 -0.005 0.000 2.698 82 G HA2 -0.162 3.798 3.960 0.001 0.000 0.233 82 G HA3 -0.162 3.798 3.960 0.001 0.000 0.233 82 G C -2.965 171.932 174.900 -0.005 0.000 1.352 82 G CA -1.278 43.819 45.100 -0.004 0.000 0.879 82 G HN 0.582 nan 8.290 nan 0.000 0.567 83 P HA 0.227 nan 4.420 nan 0.000 0.261 83 P C 1.416 178.712 177.300 -0.006 0.000 1.173 83 P CA 0.522 63.619 63.100 -0.004 0.000 0.760 83 P CB 0.646 32.344 31.700 -0.003 0.000 0.783 84 V N 0.743 120.653 119.914 -0.007 0.000 2.626 84 V HA -0.213 3.907 4.120 0.001 0.000 0.252 84 V C 1.568 177.656 176.094 -0.011 0.000 1.067 84 V CA 2.042 64.336 62.300 -0.010 0.000 1.081 84 V CB -1.164 30.654 31.823 -0.008 0.000 0.686 84 V HN 0.495 nan 8.190 nan 0.000 0.468 85 D N 2.394 122.789 120.400 -0.008 0.000 2.097 85 D HA -0.098 4.542 4.640 0.001 0.000 0.197 85 D C 2.088 178.381 176.300 -0.012 0.000 0.984 85 D CA 1.916 55.910 54.000 -0.010 0.000 0.826 85 D CB -0.633 40.162 40.800 -0.008 0.000 0.973 85 D HN 0.552 nan 8.370 nan 0.000 0.460 86 A N 1.159 123.973 122.820 -0.009 0.000 1.933 86 A HA 0.135 4.455 4.320 0.001 0.000 0.218 86 A C 2.450 180.028 177.584 -0.011 0.000 1.175 86 A CA 2.358 54.390 52.037 -0.009 0.000 0.628 86 A CB -0.912 18.086 19.000 -0.003 0.000 0.814 86 A HN 0.379 nan 8.150 nan 0.000 0.444 87 A N -0.410 122.402 122.820 -0.013 0.000 1.877 87 A HA -0.036 4.284 4.320 0.001 0.000 0.216 87 A C 2.113 179.684 177.584 -0.022 0.000 1.186 87 A CA 1.722 53.749 52.037 -0.017 0.000 0.620 87 A CB -0.633 18.356 19.000 -0.019 0.000 0.822 87 A HN 0.682 nan 8.150 nan 0.000 0.443 88 L N 0.079 121.288 121.223 -0.022 0.000 2.046 88 L HA -0.132 4.208 4.340 0.001 0.000 0.208 88 L C 2.438 179.300 176.870 -0.013 0.000 1.077 88 L CA 2.452 57.279 54.840 -0.021 0.000 0.747 88 L CB -0.691 41.359 42.059 -0.015 0.000 0.896 88 L HN 0.504 nan 8.230 nan 0.000 0.432 89 R N -0.659 119.828 120.500 -0.021 0.000 2.091 89 R HA -0.168 4.173 4.340 0.001 0.000 0.238 89 R C 2.416 178.702 176.300 -0.024 0.000 1.136 89 R CA 1.619 57.700 56.100 -0.031 0.000 0.959 89 R CB -0.207 30.070 30.300 -0.038 0.000 0.856 89 R HN 0.357 nan 8.270 nan 0.000 0.437 90 R N -0.140 120.350 120.500 -0.015 0.000 2.105 90 R HA -0.104 4.237 4.340 0.001 0.000 0.239 90 R C 2.304 178.600 176.300 -0.006 0.000 1.135 90 R CA 1.605 57.699 56.100 -0.009 0.000 0.967 90 R CB -0.358 29.938 30.300 -0.007 0.000 0.861 90 R HN 0.141 nan 8.270 nan 0.000 0.442 91 V N 0.581 120.488 119.914 -0.010 0.000 2.295 91 V HA -0.218 3.902 4.120 0.001 0.000 0.246 91 V C 2.414 178.530 176.094 0.037 0.000 1.049 91 V CA 1.598 63.893 62.300 -0.009 0.000 1.024 91 V CB -0.324 31.465 31.823 -0.057 0.000 0.648 91 V HN 0.113 nan 8.190 nan 0.000 0.447 92 V N -0.050 119.892 119.914 0.047 0.000 2.287 92 V HA -0.326 3.794 4.120 0.001 0.000 0.248 92 V C 2.413 178.487 176.094 -0.034 0.000 1.053 92 V CA 2.360 64.668 62.300 0.013 0.000 1.027 92 V CB -0.729 31.057 31.823 -0.062 0.000 0.646 92 V HN 0.624 nan 8.190 nan 0.000 0.447 93 E N 0.621 120.805 120.200 -0.027 0.000 2.058 93 E HA -0.231 4.120 4.350 0.001 0.000 0.194 93 E C 2.394 179.005 176.600 0.017 0.000 0.997 93 E CA 1.786 58.176 56.400 -0.016 0.000 0.801 93 E CB -0.330 29.365 29.700 -0.009 0.000 0.746 93 E HN 0.753 nan 8.360 nan 0.000 0.450 94 S N 0.883 116.599 115.700 0.027 0.000 2.370 94 S HA -0.241 4.229 4.470 0.001 0.000 0.226 94 S C 1.957 176.609 174.600 0.087 0.000 1.033 94 S CA 1.060 59.288 58.200 0.047 0.000 1.011 94 S CB -0.185 63.035 63.200 0.034 0.000 0.852 94 S HN 0.139 nan 8.310 nan 0.000 0.457 95 Q N 0.506 120.369 119.800 0.105 0.000 2.137 95 Q HA 0.195 4.535 4.340 0.001 0.000 0.198 95 Q C 2.258 178.400 176.000 0.236 0.000 0.960 95 Q CA 0.691 56.614 55.803 0.200 0.000 0.847 95 Q CB -0.813 28.030 28.738 0.176 0.000 0.915 95 Q HN 0.543 nan 8.270 nan 0.000 0.448 96 L N 1.911 123.181 121.223 0.077 0.000 2.079 96 L HA -0.161 4.179 4.340 0.001 0.000 0.210 96 L C 1.156 178.159 176.870 0.223 0.000 1.081 96 L CA 1.774 56.650 54.840 0.061 0.000 0.752 96 L CB -0.412 41.596 42.059 -0.084 0.000 0.896 96 L HN 0.040 nan 8.230 nan 0.000 0.433 97 D N -0.926 119.560 120.400 0.143 0.000 2.371 97 D HA -0.072 4.568 4.640 0.001 0.000 0.221 97 D C 2.218 178.593 176.300 0.125 0.000 0.986 97 D CA 0.635 54.705 54.000 0.116 0.000 0.899 97 D CB -0.013 40.830 40.800 0.072 0.000 0.902 97 D HN 0.379 nan 8.370 nan 0.000 0.530 98 L N -0.154 121.173 121.223 0.173 0.000 2.201 98 L HA 0.064 4.405 4.340 0.001 0.000 0.212 98 L C 1.398 178.292 176.870 0.038 0.000 1.105 98 L CA 0.622 55.526 54.840 0.106 0.000 0.775 98 L CB -0.618 41.520 42.059 0.131 0.000 0.913 98 L HN 0.100 nan 8.230 nan 0.000 0.440 99 G N -0.418 108.437 108.800 0.091 0.000 2.757 99 G HA2 -0.179 3.782 3.960 0.001 0.000 0.638 99 G HA3 -0.179 3.782 3.960 0.001 0.000 0.638 99 G C -2.235 172.463 174.900 -0.337 0.000 1.344 99 G CA -0.300 44.798 45.100 -0.003 0.000 0.855 99 G HN 0.004 nan 8.290 nan 0.000 0.537 100 P HA 0.035 nan 4.420 nan 0.000 0.234 100 P C 1.822 178.991 177.300 -0.218 0.000 1.167 100 P CA 0.758 63.709 63.100 -0.249 0.000 0.763 100 P CB 0.159 31.836 31.700 -0.039 0.000 0.835 101 I N 0.149 120.613 120.570 -0.176 0.000 2.567 101 I HA -0.181 3.989 4.170 0.001 0.000 0.257 101 I C 2.033 178.121 176.117 -0.049 0.000 1.184 101 I CA 1.050 62.303 61.300 -0.077 0.000 1.451 101 I CB -0.588 37.373 38.000 -0.065 0.000 1.089 101 I HN -0.252 nan 8.210 nan 0.000 0.441 102 V N 0.418 120.187 119.914 -0.242 0.000 2.469 102 V HA -0.287 3.833 4.120 0.001 0.000 0.251 102 V C 2.411 178.486 176.094 -0.033 0.000 1.064 102 V CA 1.833 64.021 62.300 -0.185 0.000 1.066 102 V CB -0.767 30.849 31.823 -0.345 0.000 0.667 102 V HN 0.417 nan 8.190 nan 0.000 0.461 103 L N -1.434 119.752 121.223 -0.062 0.000 2.141 103 L HA -0.151 4.189 4.340 0.001 0.000 0.209 103 L C 2.287 179.247 176.870 0.149 0.000 1.094 103 L CA 1.633 56.516 54.840 0.072 0.000 0.763 103 L CB -0.532 41.566 42.059 0.066 0.000 0.908 103 L HN 0.340 nan 8.230 nan 0.000 0.437 104 F N 0.341 120.299 119.950 0.013 0.000 2.163 104 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 104 F C 2.191 178.039 175.800 0.080 0.000 1.094 104 F CA 1.501 59.525 58.000 0.039 0.000 1.290 104 F CB 0.147 39.152 39.000 0.009 0.000 1.017 104 F HN -0.086 nan 8.300 nan 0.000 0.483 105 V N -2.251 117.830 119.914 0.279 0.000 3.506 105 V HA -0.048 4.072 4.120 0.001 0.000 0.263 105 V C 1.973 178.224 176.094 0.262 0.000 1.203 105 V CA 0.668 63.117 62.300 0.249 0.000 1.133 105 V CB -1.594 30.408 31.823 0.299 0.000 0.802 105 V HN 0.443 nan 8.190 nan 0.000 0.459 106 Y N 1.382 121.742 120.300 0.099 0.000 2.081 106 Y HA -0.271 4.280 4.550 0.001 0.000 0.280 106 Y C 2.248 178.287 175.900 0.232 0.000 1.163 106 Y CA 2.600 60.756 58.100 0.093 0.000 1.135 106 Y CB -0.281 38.196 38.460 0.028 0.000 0.970 106 Y HN 0.387 nan 8.280 nan 0.000 0.498 107 Y N 1.007 121.322 120.300 0.024 0.000 2.485 107 Y HA 0.163 4.715 4.550 0.004 0.000 0.260 107 Y C 1.967 177.795 175.900 -0.119 0.000 1.173 107 Y CA 0.165 58.216 58.100 -0.082 0.000 1.252 107 Y CB -0.407 38.072 38.460 0.031 0.000 1.123 107 Y HN 0.340 nan 8.280 nan 0.000 0.524 108 E N 0.628 120.759 120.200 -0.114 0.000 2.118 108 E HA -0.185 4.165 4.350 0.001 0.000 0.195 108 E C -0.853 175.542 176.600 -0.343 0.000 0.992 108 E CA 1.419 57.690 56.400 -0.214 0.000 0.804 108 E CB -0.487 29.131 29.700 -0.137 0.000 0.741 108 E HN 0.324 nan 8.360 nan 0.000 0.458 109 P HA -0.103 nan 4.420 nan 0.000 0.216 109 P C 1.165 178.215 177.300 -0.417 0.000 1.150 109 P CA 1.467 64.284 63.100 -0.472 0.000 0.837 109 P CB 0.078 31.443 31.700 -0.557 0.000 0.786 110 S N -0.789 114.565 115.700 -0.577 0.000 2.357 110 S HA -0.082 4.388 4.470 0.001 0.000 0.221 110 S C 1.874 176.221 174.600 -0.421 0.000 1.031 110 S CA 0.878 58.705 58.200 -0.622 0.000 0.982 110 S CB -0.938 61.500 63.200 -1.270 0.000 0.853 110 S HN 0.019 nan 8.310 nan 0.000 0.458 111 I N 1.761 122.096 120.570 -0.392 0.000 2.208 111 I HA -0.110 4.060 4.170 0.001 0.000 0.245 111 I C 1.745 177.772 176.117 -0.150 0.000 1.097 111 I CA 1.487 62.681 61.300 -0.175 0.000 1.363 111 I CB -1.143 36.787 38.000 -0.117 0.000 1.051 111 I HN 0.286 nan 8.210 nan 0.000 0.413 112 L N 0.558 121.672 121.223 -0.181 0.000 2.592 112 L HA 0.260 4.601 4.340 0.001 0.000 0.227 112 L C 1.099 177.887 176.870 -0.136 0.000 1.127 112 L CA 0.095 54.851 54.840 -0.140 0.000 0.884 112 L CB -0.359 41.615 42.059 -0.142 0.000 1.065 112 L HN 0.260 nan 8.230 nan 0.000 0.457 113 A N 1.538 124.262 122.820 -0.160 0.000 2.415 113 A HA -0.256 4.065 4.320 0.001 0.000 0.292 113 A C 0.168 177.671 177.584 -0.134 0.000 1.452 113 A CA 1.038 52.991 52.037 -0.139 0.000 0.750 113 A CB -1.518 17.425 19.000 -0.095 0.000 1.099 113 A HN 0.511 nan 8.150 nan 0.000 0.391 114 D N -0.101 120.196 120.400 -0.173 0.000 2.432 114 D HA 0.487 5.127 4.640 0.001 0.000 0.265 114 D C -1.338 174.855 176.300 -0.179 0.000 1.160 114 D CA -2.043 51.859 54.000 -0.163 0.000 0.911 114 D CB 0.984 41.672 40.800 -0.187 0.000 1.052 114 D HN 0.148 nan 8.370 nan 0.000 0.508 115 P HA -0.129 nan 4.420 nan 0.000 0.218 115 P C 1.120 178.356 177.300 -0.106 0.000 1.148 115 P CA 0.784 63.814 63.100 -0.116 0.000 0.822 115 P CB 0.515 32.168 31.700 -0.079 0.000 0.784 116 E N -0.159 119.984 120.200 -0.095 0.000 2.106 116 E HA -0.166 4.184 4.350 0.001 0.000 0.192 116 E C 1.764 178.312 176.600 -0.087 0.000 0.984 116 E CA 0.927 57.288 56.400 -0.065 0.000 0.806 116 E CB -1.193 28.477 29.700 -0.050 0.000 0.750 116 E HN 0.049 nan 8.360 nan 0.000 0.458 117 L N -0.006 121.104 121.223 -0.189 0.000 2.156 117 L HA 0.144 4.484 4.340 0.001 0.000 0.208 117 L C 2.153 178.770 176.870 -0.422 0.000 1.095 117 L CA 1.761 56.406 54.840 -0.324 0.000 0.770 117 L CB -0.827 40.954 42.059 -0.463 0.000 0.914 117 L HN 0.208 nan 8.230 nan 0.000 0.439 118 A N -0.505 122.113 122.820 -0.336 0.000 1.902 118 A HA -0.124 4.196 4.320 0.001 0.000 0.217 118 A C 2.449 179.965 177.584 -0.112 0.000 1.181 118 A CA 1.702 53.579 52.037 -0.268 0.000 0.623 118 A CB -1.064 17.816 19.000 -0.200 0.000 0.818 118 A HN 0.510 nan 8.150 nan 0.000 0.443 119 A N -1.736 121.045 122.820 -0.065 0.000 1.933 119 A HA -0.111 4.209 4.320 0.001 0.000 0.218 119 A C 2.127 179.729 177.584 0.030 0.000 1.175 119 A CA 1.604 53.636 52.037 -0.009 0.000 0.628 119 A CB -0.799 18.202 19.000 0.002 0.000 0.814 119 A HN 0.664 nan 8.150 nan 0.000 0.444 120 Y N -0.924 119.333 120.300 -0.071 0.000 2.128 120 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 120 Y C 1.996 177.858 175.900 -0.064 0.000 1.154 120 Y CA 2.016 60.107 58.100 -0.014 0.000 1.149 120 Y CB -0.298 38.162 38.460 -0.000 0.000 0.976 120 Y HN 0.311 nan 8.280 nan 0.000 0.505 121 F N 0.615 120.389 119.950 -0.294 0.000 2.269 121 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 121 F C 2.090 177.633 175.800 -0.428 0.000 1.082 121 F CA 1.171 58.730 58.000 -0.734 0.000 1.360 121 F CB -0.937 37.812 39.000 -0.419 0.000 1.041 121 F HN 0.143 nan 8.300 nan 0.000 0.512 122 D N 0.316 120.712 120.400 -0.006 0.000 2.178 122 D HA -0.110 4.530 4.640 0.001 0.000 0.201 122 D C 0.978 177.310 176.300 0.054 0.000 0.980 122 D CA 0.792 54.808 54.000 0.027 0.000 0.842 122 D CB -0.167 40.643 40.800 0.017 0.000 0.948 122 D HN 0.152 nan 8.370 nan 0.000 0.472 123 I N 0.218 120.813 120.570 0.042 0.000 2.505 123 I HA 0.127 4.297 4.170 0.001 0.000 0.287 123 I C 1.573 177.776 176.117 0.144 0.000 1.104 123 I CA 0.367 61.700 61.300 0.055 0.000 1.387 123 I CB 0.684 38.658 38.000 -0.043 0.000 1.404 123 I HN 0.158 nan 8.210 nan 0.000 0.528 124 G N 4.959 113.803 108.800 0.072 0.000 2.175 124 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 124 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 124 G C 0.644 175.594 174.900 0.082 0.000 0.982 124 G CA 0.316 45.445 45.100 0.048 0.000 0.641 124 G HN 0.801 nan 8.290 nan 0.000 0.527 125 D N 0.549 121.024 120.400 0.126 0.000 2.363 125 D HA 0.076 4.717 4.640 0.001 0.000 0.226 125 D C 1.593 177.956 176.300 0.105 0.000 1.020 125 D CA 1.015 55.105 54.000 0.151 0.000 0.892 125 D CB -0.060 40.837 40.800 0.162 0.000 0.900 125 D HN 0.360 nan 8.370 nan 0.000 0.531 126 E N 0.246 120.483 120.200 0.062 0.000 2.447 126 E HA 0.155 4.505 4.350 0.001 0.000 0.195 126 E C 1.997 178.598 176.600 0.002 0.000 1.028 126 E CA 0.568 56.990 56.400 0.036 0.000 0.876 126 E CB 0.157 29.876 29.700 0.031 0.000 0.885 126 E HN 0.419 nan 8.360 nan 0.000 0.500 127 A N 1.669 124.485 122.820 -0.007 0.000 1.883 127 A HA -0.191 4.129 4.320 0.001 0.000 0.217 127 A C 2.220 179.749 177.584 -0.092 0.000 1.186 127 A CA 1.298 53.311 52.037 -0.039 0.000 0.624 127 A CB -0.531 18.447 19.000 -0.037 0.000 0.822 127 A HN 0.240 nan 8.150 nan 0.000 0.444 128 I N 0.017 120.503 120.570 -0.139 0.000 2.208 128 I HA -0.184 3.986 4.170 0.001 0.000 0.245 128 I C 2.235 178.200 176.117 -0.253 0.000 1.097 128 I CA 1.505 62.617 61.300 -0.313 0.000 1.363 128 I CB -0.369 37.314 38.000 -0.529 0.000 1.051 128 I HN 0.112 nan 8.210 nan 0.000 0.413 129 V N 1.014 120.848 119.914 -0.132 0.000 2.343 129 V HA -0.220 3.900 4.120 0.001 0.000 0.247 129 V C 2.557 178.622 176.094 -0.049 0.000 1.051 129 V CA 1.894 64.154 62.300 -0.067 0.000 1.036 129 V CB -0.912 30.909 31.823 -0.004 0.000 0.654 129 V HN 0.405 nan 8.190 nan 0.000 0.451 130 E N 0.168 120.341 120.200 -0.046 0.000 2.077 130 E HA -0.163 4.188 4.350 0.001 0.000 0.193 130 E C 2.332 178.904 176.600 -0.046 0.000 0.989 130 E CA 1.277 57.657 56.400 -0.033 0.000 0.800 130 E CB -0.498 29.186 29.700 -0.027 0.000 0.746 130 E HN 0.496 nan 8.360 nan 0.000 0.452 131 V N 1.452 121.318 119.914 -0.080 0.000 2.358 131 V HA -0.220 3.900 4.120 0.001 0.000 0.246 131 V C 2.508 178.557 176.094 -0.076 0.000 1.047 131 V CA 1.272 63.519 62.300 -0.087 0.000 1.035 131 V CB -0.466 31.278 31.823 -0.132 0.000 0.658 131 V HN 0.162 nan 8.190 nan 0.000 0.452 132 L N -0.028 121.140 121.223 -0.091 0.000 2.027 132 L HA -0.130 4.210 4.340 0.001 0.000 0.206 132 L C 2.357 179.222 176.870 -0.007 0.000 1.074 132 L CA 1.564 56.374 54.840 -0.050 0.000 0.745 132 L CB -0.644 41.382 42.059 -0.056 0.000 0.898 132 L HN 0.344 nan 8.230 nan 0.000 0.433 133 N N 0.209 118.908 118.700 -0.001 0.000 2.244 133 N HA -0.119 4.621 4.740 0.001 0.000 0.183 133 N C 1.548 177.064 175.510 0.011 0.000 1.016 133 N CA 1.023 54.084 53.050 0.020 0.000 0.866 133 N CB -0.130 38.371 38.487 0.024 0.000 0.980 133 N HN 0.217 nan 8.380 nan 0.000 0.430 134 R N -0.249 120.249 120.500 -0.003 0.000 2.320 134 R HA 0.299 4.640 4.340 0.001 0.000 0.211 134 R C 0.727 177.025 176.300 -0.004 0.000 0.931 134 R CA 0.286 56.383 56.100 -0.004 0.000 1.071 134 R CB 0.370 30.665 30.300 -0.009 0.000 1.025 134 R HN 0.098 nan 8.270 nan 0.000 0.495 135 A N 0.011 122.829 122.820 -0.003 0.000 2.430 135 A HA 0.175 4.495 4.320 0.001 0.000 0.243 135 A C 0.360 177.950 177.584 0.010 0.000 1.254 135 A CA -0.103 51.934 52.037 -0.001 0.000 0.914 135 A CB 0.651 19.647 19.000 -0.007 0.000 0.998 135 A HN 0.084 nan 8.150 nan 0.000 0.515 136 S N -0.550 115.160 115.700 0.017 0.000 2.482 136 S HA 0.418 4.888 4.470 0.001 0.000 0.303 136 S C 1.194 175.807 174.600 0.022 0.000 1.091 136 S CA 0.292 58.509 58.200 0.027 0.000 1.057 136 S CB 1.287 64.515 63.200 0.046 0.000 1.031 136 S HN 0.515 nan 8.310 nan 0.000 0.485 137 T N 0.995 115.560 114.554 0.019 0.000 3.081 137 T HA 0.316 4.667 4.350 0.001 0.000 0.255 137 T C 0.416 175.123 174.700 0.011 0.000 1.113 137 T CA 0.251 62.359 62.100 0.013 0.000 1.082 137 T CB -0.096 68.777 68.868 0.009 0.000 0.939 137 T HN 0.625 nan 8.240 nan 0.000 0.506 138 E N 0.092 120.303 120.200 0.017 0.000 2.412 138 E HA 0.749 5.099 4.350 0.001 0.000 0.255 138 E C 0.004 176.614 176.600 0.016 0.000 0.933 138 E CA -1.231 55.174 56.400 0.008 0.000 0.823 138 E CB 1.483 31.182 29.700 -0.001 0.000 1.352 138 E HN 0.284 nan 8.360 nan 0.000 0.406 143 P HA 0.150 nan 4.420 nan 0.000 0.269 143 P C -2.794 174.628 177.300 0.205 0.000 1.217 143 P CA -1.037 62.135 63.100 0.121 0.000 0.783 143 P CB -0.080 31.651 31.700 0.052 0.000 0.898 144 P HA 0.084 nan 4.420 nan 0.000 0.261 144 P C 1.020 178.438 177.300 0.196 0.000 1.183 144 P CA 1.385 64.578 63.100 0.155 0.000 0.761 144 P CB -0.164 31.602 31.700 0.111 0.000 0.785 145 G N 2.425 111.340 108.800 0.192 0.000 2.179 145 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 145 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 145 G C 1.049 176.080 174.900 0.218 0.000 0.977 145 G CA 0.160 45.372 45.100 0.186 0.000 0.641 145 G HN 0.581 nan 8.290 nan 0.000 0.533 146 W N 0.941 122.275 121.300 0.058 0.000 2.355 146 W HA -0.004 4.655 4.660 -0.002 0.000 0.309 146 W C 2.400 178.899 176.519 -0.033 0.000 1.206 146 W CA 2.437 59.781 57.345 -0.002 0.000 1.284 146 W CB -0.514 28.914 29.460 -0.053 0.000 1.145 146 W HN 0.522 nan 8.180 nan 0.000 0.502 147 A N 0.822 123.664 122.820 0.037 0.000 1.902 147 A HA -0.241 4.079 4.320 0.001 0.000 0.217 147 A C 2.024 179.572 177.584 -0.059 0.000 1.181 147 A CA 1.956 53.953 52.037 -0.067 0.000 0.623 147 A CB -1.074 17.959 19.000 0.054 0.000 0.818 147 A HN 0.412 nan 8.150 nan 0.000 0.443 148 R N -0.536 119.982 120.500 0.029 0.000 2.083 148 R HA -0.145 4.195 4.340 0.001 0.000 0.237 148 R C 2.386 178.794 176.300 0.179 0.000 1.137 148 R CA 1.836 58.008 56.100 0.119 0.000 0.951 148 R CB -0.243 30.164 30.300 0.178 0.000 0.851 148 R HN 0.492 nan 8.270 nan 0.000 0.434 149 R N -0.462 120.074 120.500 0.060 0.000 2.096 149 R HA -0.072 4.268 4.340 0.001 0.000 0.235 149 R C 2.254 178.455 176.300 -0.165 0.000 1.127 149 R CA 1.447 57.562 56.100 0.024 0.000 0.968 149 R CB -0.209 30.052 30.300 -0.065 0.000 0.861 149 R HN 0.107 nan 8.270 nan 0.000 0.440 150 V N 0.442 120.095 119.914 -0.435 0.000 2.358 150 V HA -0.233 3.888 4.120 0.001 0.000 0.246 150 V C 1.845 177.786 176.094 -0.256 0.000 1.047 150 V CA 1.667 63.685 62.300 -0.470 0.000 1.035 150 V CB -0.520 30.897 31.823 -0.677 0.000 0.658 150 V HN 0.231 nan 8.190 nan 0.000 0.452 151 F N -0.222 119.547 119.950 -0.302 0.000 2.095 151 F HA -0.241 4.288 4.527 0.003 0.000 0.298 151 F C 2.037 177.595 175.800 -0.403 0.000 1.104 151 F CA 1.939 59.721 58.000 -0.364 0.000 1.232 151 F CB -0.352 38.388 39.000 -0.433 0.000 0.987 151 F HN 0.154 nan 8.300 nan 0.000 0.475 152 W N -0.082 121.223 121.300 0.007 0.000 2.436 152 W HA -0.006 4.653 4.660 -0.001 0.000 0.284 152 W C 2.532 178.837 176.519 -0.357 0.000 1.225 152 W CA 1.129 58.393 57.345 -0.134 0.000 1.271 152 W CB -0.604 28.871 29.460 0.025 0.000 1.114 152 W HN 0.094 nan 8.180 nan 0.000 0.559 153 A N 0.016 122.767 122.820 -0.116 0.000 1.898 153 A HA -0.152 4.168 4.320 0.001 0.000 0.216 153 A C 1.894 179.338 177.584 -0.232 0.000 1.181 153 A CA 1.234 53.159 52.037 -0.187 0.000 0.620 153 A CB -0.901 17.990 19.000 -0.180 0.000 0.819 153 A HN 0.279 nan 8.150 nan 0.000 0.442 154 L N -1.032 120.001 121.223 -0.317 0.000 2.093 154 L HA -0.177 4.163 4.340 0.001 0.000 0.208 154 L C 2.751 179.354 176.870 -0.445 0.000 1.085 154 L CA 0.843 55.468 54.840 -0.359 0.000 0.755 154 L CB -0.470 41.350 42.059 -0.399 0.000 0.904 154 L HN 0.316 nan 8.230 nan 0.000 0.435 155 M N -0.503 118.744 119.600 -0.589 0.000 2.108 155 M HA -0.245 4.235 4.480 0.001 0.000 0.261 155 M C 2.207 178.170 176.300 -0.561 0.000 1.066 155 M CA 1.812 56.722 55.300 -0.651 0.000 1.107 155 M CB -1.055 31.185 32.600 -0.601 0.000 1.356 155 M HN 0.340 nan 8.290 nan 0.000 0.406 156 Q N -0.653 119.023 119.800 -0.207 0.000 2.172 156 Q HA 0.013 4.353 4.340 0.001 0.000 0.200 156 Q C 2.190 178.153 176.000 -0.062 0.000 0.964 156 Q CA 1.239 57.057 55.803 0.025 0.000 0.855 156 Q CB -0.223 28.539 28.738 0.040 0.000 0.918 156 Q HN 0.565 nan 8.270 nan 0.000 0.444 157 A N 1.077 123.807 122.820 -0.151 0.000 1.940 157 A HA -0.137 4.183 4.320 0.001 0.000 0.219 157 A C 2.240 179.731 177.584 -0.155 0.000 1.176 157 A CA 1.671 53.629 52.037 -0.131 0.000 0.631 157 A CB -1.143 17.768 19.000 -0.149 0.000 0.814 157 A HN 0.473 nan 8.150 nan 0.000 0.446 158 G N -1.310 107.324 108.800 -0.277 0.000 2.421 158 G HA2 -0.201 3.759 3.960 0.001 0.000 0.216 158 G HA3 -0.201 3.759 3.960 0.001 0.000 0.216 158 G C 1.414 176.176 174.900 -0.230 0.000 1.171 158 G CA 1.207 46.120 45.100 -0.312 0.000 0.775 158 G HN 0.547 nan 8.290 nan 0.000 0.543 159 Y N 1.486 121.756 120.300 -0.050 0.000 2.224 159 Y HA -0.045 4.505 4.550 -0.001 0.000 0.289 159 Y C 2.904 178.791 175.900 -0.022 0.000 1.146 159 Y CA 1.104 59.191 58.100 -0.022 0.000 1.182 159 Y CB -0.256 38.205 38.460 0.002 0.000 0.983 159 Y HN 0.212 nan 8.280 nan 0.000 0.524 160 E N -0.001 120.261 120.200 0.104 0.000 2.047 160 E HA -0.173 4.177 4.350 0.001 0.000 0.191 160 E C 2.503 179.113 176.600 0.018 0.000 0.987 160 E CA 1.121 57.551 56.400 0.051 0.000 0.799 160 E CB -0.559 29.153 29.700 0.020 0.000 0.752 160 E HN 0.444 nan 8.360 nan 0.000 0.449 161 A N 1.704 124.517 122.820 -0.012 0.000 1.978 161 A HA -0.096 4.224 4.320 0.001 0.000 0.220 161 A C 2.418 179.998 177.584 -0.007 0.000 1.170 161 A CA 1.932 53.956 52.037 -0.023 0.000 0.636 161 A CB -0.483 18.486 19.000 -0.051 0.000 0.810 161 A HN 0.272 nan 8.150 nan 0.000 0.448 162 A N -0.094 122.730 122.820 0.007 0.000 1.929 162 A HA -0.098 4.222 4.320 0.001 0.000 0.216 162 A C 2.047 179.649 177.584 0.030 0.000 1.176 162 A CA 1.568 53.620 52.037 0.024 0.000 0.628 162 A CB -0.362 18.669 19.000 0.052 0.000 0.816 162 A HN 0.548 nan 8.150 nan 0.000 0.444 163 K N -0.244 120.179 120.400 0.038 0.000 2.211 163 K HA -0.097 4.224 4.320 0.001 0.000 0.203 163 K C 0.302 176.909 176.600 0.011 0.000 1.050 163 K CA 1.192 57.493 56.287 0.024 0.000 0.945 163 K CB -0.102 32.413 32.500 0.025 0.000 0.732 163 K HN 0.270 nan 8.250 nan 0.000 0.451 164 D N -0.272 120.133 120.400 0.008 0.000 2.325 164 D HA 0.069 4.709 4.640 0.001 0.000 0.234 164 D C 0.792 177.092 176.300 0.001 0.000 1.122 164 D CA 0.402 54.403 54.000 0.002 0.000 0.850 164 D CB 0.572 41.371 40.800 -0.003 0.000 0.921 164 D HN 0.380 nan 8.370 nan 0.000 0.513 165 G N 1.099 109.902 108.800 0.004 0.000 2.157 165 G HA2 -0.323 3.637 3.960 0.001 0.000 0.248 165 G HA3 -0.323 3.637 3.960 0.001 0.000 0.248 165 G C 0.402 175.303 174.900 0.002 0.000 0.979 165 G CA 0.188 45.290 45.100 0.004 0.000 0.650 165 G HN 0.365 nan 8.290 nan 0.000 0.529 166 M N 1.641 121.240 119.600 -0.001 0.000 2.219 166 M HA 0.428 4.908 4.480 0.001 0.000 0.353 166 M C -1.901 174.399 176.300 0.001 0.000 1.304 166 M CA -1.494 53.803 55.300 -0.005 0.000 1.115 166 M CB 0.644 33.234 32.600 -0.017 0.000 1.664 166 M HN -0.026 nan 8.290 nan 0.000 0.459 167 P HA 0.091 nan 4.420 nan 0.000 0.271 167 P C -0.184 177.130 177.300 0.024 0.000 1.216 167 P CA -0.126 62.987 63.100 0.022 0.000 0.776 167 P CB 0.524 32.244 31.700 0.033 0.000 0.881 168 R N 2.706 123.224 120.500 0.031 0.000 2.112 168 R HA -0.284 4.056 4.340 0.001 0.000 0.242 168 R C 2.046 178.360 176.300 0.023 0.000 1.137 168 R CA 1.786 57.899 56.100 0.021 0.000 0.944 168 R CB -0.762 29.558 30.300 0.034 0.000 0.857 168 R HN 0.631 nan 8.270 nan 0.000 0.435 169 H N 0.121 119.176 119.070 -0.025 0.000 2.387 169 H HA -0.157 4.399 4.556 0.000 0.000 0.299 169 H C 1.930 177.237 175.328 -0.035 0.000 1.099 169 H CA 2.119 58.151 56.048 -0.027 0.000 1.315 169 H CB 0.103 29.853 29.762 -0.020 0.000 1.380 169 H HN 0.444 nan 8.280 nan 0.000 0.513 170 Q N 0.149 119.973 119.800 0.039 0.000 2.123 170 Q HA -0.061 4.279 4.340 0.001 0.000 0.199 170 Q C 2.613 178.564 176.000 -0.082 0.000 0.966 170 Q CA 1.021 56.817 55.803 -0.011 0.000 0.845 170 Q CB 0.181 28.934 28.738 0.024 0.000 0.907 170 Q HN 0.510 nan 8.270 nan 0.000 0.439 171 I N -0.165 120.355 120.570 -0.084 0.000 2.226 171 I HA -0.265 3.906 4.170 0.001 0.000 0.245 171 I C 2.158 178.177 176.117 -0.163 0.000 1.100 171 I CA 0.734 61.962 61.300 -0.119 0.000 1.374 171 I CB -0.187 37.744 38.000 -0.115 0.000 1.057 171 I HN 0.076 nan 8.210 nan 0.000 0.413 172 V N 0.799 120.605 119.914 -0.180 0.000 2.295 172 V HA -0.291 3.829 4.120 0.001 0.000 0.246 172 V C 2.087 178.053 176.094 -0.213 0.000 1.049 172 V CA 2.025 64.202 62.300 -0.205 0.000 1.024 172 V CB -0.691 31.006 31.823 -0.210 0.000 0.648 172 V HN 0.383 nan 8.190 nan 0.000 0.447 173 D N 0.559 120.808 120.400 -0.253 0.000 2.123 173 D HA -0.164 4.477 4.640 0.001 0.000 0.196 173 D C 2.195 178.416 176.300 -0.131 0.000 0.992 173 D CA 1.794 55.678 54.000 -0.192 0.000 0.833 173 D CB -0.392 40.305 40.800 -0.173 0.000 0.954 173 D HN 0.455 nan 8.370 nan 0.000 0.455 174 A N 0.458 123.202 122.820 -0.125 0.000 1.898 174 A HA -0.097 4.223 4.320 0.001 0.000 0.216 174 A C 2.396 179.903 177.584 -0.128 0.000 1.181 174 A CA 0.792 52.764 52.037 -0.108 0.000 0.620 174 A CB -0.666 18.275 19.000 -0.100 0.000 0.819 174 A HN 0.184 nan 8.150 nan 0.000 0.442 175 I N -0.600 119.869 120.570 -0.167 0.000 2.179 175 I HA -0.292 3.878 4.170 0.001 0.000 0.242 175 I C 2.663 178.683 176.117 -0.160 0.000 1.088 175 I CA 1.222 62.398 61.300 -0.205 0.000 1.357 175 I CB -0.325 37.505 38.000 -0.284 0.000 1.051 175 I HN 0.277 nan 8.210 nan 0.000 0.409 176 M N 0.016 119.535 119.600 -0.135 0.000 2.080 176 M HA -0.178 4.302 4.480 0.001 0.000 0.260 176 M C 2.443 178.701 176.300 -0.069 0.000 1.068 176 M CA 2.014 57.259 55.300 -0.093 0.000 1.109 176 M CB -1.553 30.994 32.600 -0.088 0.000 1.342 176 M HN 0.248 nan 8.290 nan 0.000 0.405 177 T N 0.350 114.861 114.554 -0.071 0.000 2.777 177 T HA -0.076 4.274 4.350 0.001 0.000 0.266 177 T C 2.098 176.772 174.700 -0.044 0.000 1.040 177 T CA 1.700 63.770 62.100 -0.049 0.000 1.141 177 T CB -0.189 68.651 68.868 -0.046 0.000 0.868 177 T HN 0.351 nan 8.240 nan 0.000 0.444 178 S N 1.419 117.080 115.700 -0.065 0.000 2.368 178 S HA 0.025 4.495 4.470 0.001 0.000 0.225 178 S C 2.031 176.601 174.600 -0.050 0.000 1.030 178 S CA 0.850 59.013 58.200 -0.062 0.000 0.999 178 S CB -0.475 62.668 63.200 -0.096 0.000 0.844 178 S HN 0.346 nan 8.310 nan 0.000 0.459 179 L N 1.085 122.271 121.223 -0.061 0.000 2.046 179 L HA -0.109 4.231 4.340 0.001 0.000 0.208 179 L C 2.686 179.561 176.870 0.008 0.000 1.077 179 L CA 1.588 56.409 54.840 -0.033 0.000 0.747 179 L CB -0.800 41.243 42.059 -0.026 0.000 0.896 179 L HN 0.473 nan 8.230 nan 0.000 0.432 180 T N -5.797 108.758 114.554 0.002 0.000 3.040 180 T HA 0.085 4.435 4.350 0.001 0.000 0.250 180 T C 1.195 175.910 174.700 0.024 0.000 1.058 180 T CA 0.526 62.637 62.100 0.018 0.000 0.988 180 T CB 0.330 69.202 68.868 0.006 0.000 0.993 180 T HN 0.354 nan 8.240 nan 0.000 0.519 181 S N -1.172 114.540 115.700 0.019 0.000 2.648 181 S HA 0.545 5.016 4.470 0.001 0.000 0.270 181 S C 1.194 175.809 174.600 0.025 0.000 1.034 181 S CA 0.221 58.434 58.200 0.023 0.000 1.376 181 S CB -0.064 63.142 63.200 0.010 0.000 1.227 181 S HN 1.338 nan 8.310 nan 0.000 0.676 182 G N 3.023 111.835 108.800 0.021 0.000 2.598 182 G HA2 -0.224 3.736 3.960 0.001 0.000 0.244 182 G HA3 -0.224 3.736 3.960 0.001 0.000 0.244 182 G C 0.374 175.278 174.900 0.007 0.000 1.302 182 G CA 0.413 45.526 45.100 0.022 0.000 0.903 182 G HN 1.364 nan 8.290 nan 0.000 0.575 183 I N -2.161 118.415 120.570 0.011 0.000 4.730 183 I HA 0.535 4.705 4.170 0.001 0.000 0.332 183 I C 0.885 177.006 176.117 0.006 0.000 1.299 183 I CA 0.178 61.479 61.300 0.002 0.000 1.294 183 I CB 0.161 38.157 38.000 -0.005 0.000 1.317 183 I HN 0.790 nan 8.210 nan 0.000 0.457 184 I N -0.939 119.639 120.570 0.014 0.000 3.108 184 I HA 0.754 4.925 4.170 0.001 0.000 0.312 184 I C -0.890 175.236 176.117 0.015 0.000 1.095 184 I CA -0.688 60.619 61.300 0.013 0.000 1.000 184 I CB 2.340 40.348 38.000 0.015 0.000 1.229 184 I HN -0.222 nan 8.210 nan 0.000 0.454 185 T N 3.551 118.112 114.554 0.012 0.000 2.841 185 T HA 0.649 4.999 4.350 0.001 0.000 0.285 185 T C -0.317 174.389 174.700 0.011 0.000 0.991 185 T CA -0.435 61.672 62.100 0.012 0.000 0.966 185 T CB 1.416 70.289 68.868 0.009 0.000 0.962 185 T HN 0.410 nan 8.240 nan 0.000 0.438 186 L N 0.000 121.230 121.223 0.011 0.000 2.949 186 L HA 0.000 4.340 4.340 0.001 0.000 0.249 186 L CA 0.000 54.845 54.840 0.009 0.000 0.813 186 L CB 0.000 42.065 42.059 0.011 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502