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 2fs3_1_B DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALYPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.001 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 105 L N 3.839 125.061 121.223 -0.001 0.000 2.298 105 L HA 0.742 5.082 4.340 0.000 0.000 0.284 105 L C 0.859 177.728 176.870 -0.002 0.000 1.013 105 L CA -0.574 54.265 54.840 -0.001 0.000 0.824 105 L CB 1.442 43.500 42.059 -0.001 0.000 1.221 105 L HN 0.768 nan 8.230 nan 0.000 0.418 106 G N 0.739 109.538 108.800 -0.002 0.000 2.667 106 G HA2 0.352 4.312 3.960 0.000 0.000 0.310 106 G HA3 0.352 4.312 3.960 0.000 0.000 0.310 106 G C 0.316 175.215 174.900 -0.002 0.000 1.259 106 G CA -0.379 44.719 45.100 -0.002 0.000 1.019 106 G HN 0.493 nan 8.290 nan 0.000 0.496 107 S N 0.201 115.900 115.700 -0.002 0.000 2.607 107 S HA 0.053 4.523 4.470 0.000 0.000 0.224 107 S C 0.440 175.038 174.600 -0.002 0.000 0.969 107 S CA -0.003 58.195 58.200 -0.002 0.000 0.927 107 S CB -0.257 62.942 63.200 -0.003 0.000 0.772 107 S HN 0.509 nan 8.310 nan 0.000 0.533 108 D N 1.472 121.871 120.400 -0.002 0.000 2.399 108 D HA 0.185 4.825 4.640 0.000 0.000 0.241 108 D C 1.228 177.527 176.300 -0.002 0.000 1.133 108 D CA 0.137 54.136 54.000 -0.002 0.000 0.890 108 D CB 0.968 41.767 40.800 -0.002 0.000 1.201 108 D HN 0.171 nan 8.370 nan 0.000 0.432 109 A N 2.569 125.387 122.820 -0.002 0.000 1.933 109 A HA -0.201 4.119 4.320 0.000 0.000 0.218 109 A C 1.565 179.148 177.584 -0.002 0.000 1.175 109 A CA 1.505 53.541 52.037 -0.002 0.000 0.628 109 A CB -0.324 18.675 19.000 -0.002 0.000 0.814 109 A HN 0.728 nan 8.150 nan 0.000 0.444 110 D N -0.839 119.560 120.400 -0.002 0.000 2.392 110 D HA -0.006 4.634 4.640 0.000 0.000 0.228 110 D C 1.054 177.353 176.300 -0.002 0.000 1.003 110 D CA 1.079 55.078 54.000 -0.002 0.000 0.917 110 D CB 0.086 40.885 40.800 -0.001 0.000 0.890 110 D HN 0.372 nan 8.370 nan 0.000 0.532 111 S N -0.134 115.565 115.700 -0.002 0.000 4.167 111 S HA 0.534 5.004 4.470 0.000 0.000 0.194 111 S C 1.251 175.850 174.600 -0.002 0.000 1.053 111 S CA 0.134 58.333 58.200 -0.002 0.000 1.663 111 S CB 0.596 63.795 63.200 -0.002 0.000 0.938 111 S HN 0.263 nan 8.310 nan 0.000 0.804 112 A N 0.620 123.439 122.820 -0.002 0.000 2.348 112 A HA 0.469 4.789 4.320 0.000 0.000 0.224 112 A C 1.783 179.365 177.584 -0.002 0.000 1.227 112 A CA 0.763 52.799 52.037 -0.002 0.000 0.885 112 A CB -0.913 18.086 19.000 -0.002 0.000 0.933 112 A HN 0.636 nan 8.150 nan 0.000 0.506 113 G N 1.098 109.897 108.800 -0.002 0.000 2.475 113 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 113 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 113 G C 1.721 176.619 174.900 -0.003 0.000 1.125 113 G CA 1.562 46.661 45.100 -0.003 0.000 0.755 113 G HN 0.888 nan 8.290 nan 0.000 0.565 114 S N -0.223 115.476 115.700 -0.003 0.000 2.584 114 S HA 0.134 4.604 4.470 0.000 0.000 0.240 114 S C 2.030 176.629 174.600 -0.003 0.000 0.975 114 S CA 0.677 58.876 58.200 -0.003 0.000 0.949 114 S CB -0.073 63.125 63.200 -0.003 0.000 0.761 114 S HN 0.349 nan 8.310 nan 0.000 0.536 115 L N 1.081 122.302 121.223 -0.003 0.000 2.071 115 L HA 0.314 4.654 4.340 0.000 0.000 0.201 115 L C 1.206 178.074 176.870 -0.003 0.000 1.076 115 L CA 0.601 55.440 54.840 -0.003 0.000 0.755 115 L CB -0.159 41.898 42.059 -0.002 0.000 0.915 115 L HN 0.460 nan 8.230 nan 0.000 0.445 116 I N -1.533 119.035 120.570 -0.003 0.000 2.823 116 I HA 0.173 4.343 4.170 0.000 0.000 0.290 116 I C -0.646 175.469 176.117 -0.004 0.000 1.091 116 I CA -0.514 60.784 61.300 -0.004 0.000 1.365 116 I CB 0.687 38.685 38.000 -0.004 0.000 1.427 116 I HN 0.157 nan 8.210 nan 0.000 0.583 117 Q N 2.999 122.796 119.800 -0.005 0.000 2.356 117 Q HA 0.545 4.885 4.340 0.000 0.000 0.270 117 Q C -2.360 173.637 176.000 -0.006 0.000 1.058 117 Q CA -1.587 54.213 55.803 -0.005 0.000 0.802 117 Q CB 1.631 30.366 28.738 -0.006 0.000 1.303 117 Q HN 0.587 nan 8.270 nan 0.000 0.444 118 P HA 0.131 nan 4.420 nan 0.000 0.268 118 P C -0.471 176.824 177.300 -0.009 0.000 1.205 118 P CA -0.073 63.023 63.100 -0.008 0.000 0.771 118 P CB 0.477 32.172 31.700 -0.008 0.000 0.858 119 M N 3.125 122.720 119.600 -0.009 0.000 2.194 119 M HA 0.032 4.512 4.480 0.000 0.000 0.347 119 M C -0.009 176.284 176.300 -0.012 0.000 1.439 119 M CA -0.297 54.997 55.300 -0.009 0.000 1.131 119 M CB 0.298 32.893 32.600 -0.009 0.000 1.733 119 M HN 0.304 nan 8.290 nan 0.000 0.467 120 Q N 4.890 124.682 119.800 -0.013 0.000 2.364 120 Q HA 0.260 4.600 4.340 0.000 0.000 0.267 120 Q C -0.756 175.233 176.000 -0.018 0.000 0.999 120 Q CA 0.573 56.367 55.803 -0.016 0.000 0.886 120 Q CB 0.748 29.476 28.738 -0.017 0.000 1.243 120 Q HN 0.723 nan 8.270 nan 0.000 0.415 121 I N 4.588 125.145 120.570 -0.022 0.000 2.371 121 I HA 0.216 4.386 4.170 0.000 0.000 0.282 121 I C -1.911 174.189 176.117 -0.029 0.000 1.031 121 I CA -2.015 59.272 61.300 -0.023 0.000 1.180 121 I CB 1.125 39.111 38.000 -0.022 0.000 1.336 121 I HN 0.239 nan 8.210 nan 0.000 0.467 122 P HA 0.260 nan 4.420 nan 0.000 0.261 122 P C 0.110 177.387 177.300 -0.037 0.000 1.183 122 P CA 0.434 63.515 63.100 -0.031 0.000 0.761 122 P CB 0.493 32.179 31.700 -0.022 0.000 0.785 123 G N 2.049 110.816 108.800 -0.054 0.000 2.627 123 G HA2 0.025 3.985 3.960 0.000 0.000 0.680 123 G HA3 0.025 3.985 3.960 0.000 0.000 0.680 123 G C -1.077 173.764 174.900 -0.098 0.000 1.341 123 G CA -0.993 44.068 45.100 -0.066 0.000 0.835 123 G HN 0.438 nan 8.290 nan 0.000 0.643 124 I N 1.941 122.422 120.570 -0.147 0.000 2.498 124 I HA 0.438 4.608 4.170 0.000 0.000 0.301 124 I C 0.300 176.351 176.117 -0.111 0.000 0.984 124 I CA -1.240 59.934 61.300 -0.210 0.000 1.204 124 I CB 1.653 39.345 38.000 -0.514 0.000 1.362 124 I HN 0.279 nan 8.210 nan 0.000 0.471 125 I N 5.731 126.256 120.570 -0.074 0.000 2.276 125 I HA 0.265 4.435 4.170 0.000 0.000 0.290 125 I C 0.196 176.329 176.117 0.028 0.000 1.109 125 I CA -0.095 61.194 61.300 -0.018 0.000 1.229 125 I CB -0.022 37.968 38.000 -0.017 0.000 1.452 125 I HN 0.542 nan 8.210 nan 0.000 0.497 126 M N 6.352 125.989 119.600 0.062 0.000 2.219 126 M HA 0.214 4.694 4.480 0.000 0.000 0.353 126 M C -1.622 174.694 176.300 0.027 0.000 1.304 126 M CA -1.040 54.315 55.300 0.093 0.000 1.115 126 M CB 0.594 33.249 32.600 0.091 0.000 1.664 126 M HN 0.267 nan 8.290 nan 0.000 0.459 127 P HA 0.134 nan 4.420 nan 0.000 0.282 127 P C -0.353 176.933 177.300 -0.024 0.000 1.286 127 P CA -0.416 62.692 63.100 0.013 0.000 0.777 127 P CB 0.267 31.991 31.700 0.040 0.000 1.184 128 G N 0.448 109.240 108.800 -0.012 0.000 2.192 128 G HA2 0.117 4.077 3.960 0.000 0.000 0.258 128 G HA3 0.117 4.077 3.960 0.000 0.000 0.258 128 G C -0.380 174.479 174.900 -0.068 0.000 1.185 128 G CA -0.133 44.950 45.100 -0.029 0.000 0.976 128 G HN 0.383 nan 8.290 nan 0.000 0.446 129 L N 3.728 124.854 121.223 -0.161 0.000 2.401 129 L HA 0.208 4.548 4.340 0.000 0.000 0.283 129 L C 1.421 178.220 176.870 -0.119 0.000 1.151 129 L CA -0.449 54.180 54.840 -0.351 0.000 0.942 129 L CB -0.071 41.758 42.059 -0.382 0.000 1.283 129 L HN 0.616 nan 8.230 nan 0.000 0.442 130 R N 3.642 124.198 120.500 0.094 0.000 2.485 130 R HA -0.067 4.273 4.340 0.000 0.000 0.304 130 R C 0.229 176.600 176.300 0.119 0.000 0.934 130 R CA 0.066 56.254 56.100 0.147 0.000 1.102 130 R CB 0.186 30.614 30.300 0.213 0.000 0.906 130 R HN 0.536 nan 8.270 nan 0.000 0.407 131 R N 5.228 125.749 120.500 0.035 0.000 2.507 131 R HA -0.028 4.312 4.340 0.000 0.000 0.341 131 R C -0.291 176.016 176.300 0.012 0.000 0.960 131 R CA 0.018 56.122 56.100 0.007 0.000 1.032 131 R CB 0.102 30.384 30.300 -0.030 0.000 0.933 131 R HN 0.548 nan 8.270 nan 0.000 0.418 132 L N 5.223 126.464 121.223 0.031 0.000 2.477 132 L HA 0.071 4.411 4.340 0.000 0.000 0.272 132 L C 1.019 177.872 176.870 -0.028 0.000 1.157 132 L CA 0.362 55.211 54.840 0.015 0.000 0.889 132 L CB 0.627 42.707 42.059 0.035 0.000 1.158 132 L HN 0.830 nan 8.230 nan 0.000 0.473 133 T N -0.826 113.698 114.554 -0.049 0.000 2.550 133 T HA 0.612 4.962 4.350 0.000 0.000 0.256 133 T C 1.134 175.783 174.700 -0.085 0.000 0.866 133 T CA -0.317 61.737 62.100 -0.077 0.000 1.163 133 T CB 1.225 70.031 68.868 -0.103 0.000 1.460 133 T HN 0.437 nan 8.240 nan 0.000 0.498 134 I N -0.570 119.931 120.570 -0.116 0.000 4.764 134 I HA -0.420 3.750 4.170 0.000 0.000 0.043 134 I C 2.314 178.375 176.117 -0.093 0.000 0.630 134 I CA 2.117 63.346 61.300 -0.119 0.000 0.615 134 I CB -1.114 36.832 38.000 -0.089 0.000 0.591 134 I HN 0.815 nan 8.210 nan 0.000 0.155 135 R N 1.241 121.698 120.500 -0.073 0.000 2.096 135 R HA -0.233 4.107 4.340 0.000 0.000 0.240 135 R C 1.676 177.934 176.300 -0.069 0.000 1.139 135 R CA 2.641 58.701 56.100 -0.067 0.000 0.952 135 R CB -0.326 29.940 30.300 -0.057 0.000 0.854 135 R HN 0.557 nan 8.270 nan 0.000 0.436 136 D N 0.674 121.034 120.400 -0.066 0.000 2.221 136 D HA -0.189 4.451 4.640 0.000 0.000 0.204 136 D C 1.884 178.144 176.300 -0.066 0.000 0.982 136 D CA 0.935 54.898 54.000 -0.062 0.000 0.857 136 D CB -0.047 40.719 40.800 -0.058 0.000 0.934 136 D HN 0.345 nan 8.370 nan 0.000 0.475 137 L N 0.492 121.667 121.223 -0.080 0.000 1.993 137 L HA -0.008 4.332 4.340 0.000 0.000 0.206 137 L C 0.757 177.602 176.870 -0.041 0.000 1.074 137 L CA 0.459 55.252 54.840 -0.079 0.000 0.746 137 L CB -0.131 41.840 42.059 -0.148 0.000 0.896 137 L HN -0.075 nan 8.230 nan 0.000 0.435 138 L N 1.244 122.444 121.223 -0.039 0.000 2.559 138 L HA -0.026 4.314 4.340 0.000 0.000 0.282 138 L C 0.660 177.483 176.870 -0.079 0.000 1.232 138 L CA -0.241 54.581 54.840 -0.031 0.000 0.885 138 L CB 0.175 42.203 42.059 -0.051 0.000 1.131 138 L HN 0.247 nan 8.230 nan 0.000 0.498 139 A N 4.891 127.657 122.820 -0.089 0.000 2.545 139 A HA 0.146 4.466 4.320 0.000 0.000 0.253 139 A C 0.026 177.472 177.584 -0.230 0.000 1.074 139 A CA -0.037 51.923 52.037 -0.128 0.000 0.760 139 A CB -0.085 18.852 19.000 -0.105 0.000 1.005 139 A HN 0.758 nan 8.150 nan 0.000 0.506 140 Q N 1.293 120.963 119.800 -0.215 0.000 2.230 140 Q HA 0.582 4.922 4.340 0.000 0.000 0.253 140 Q C 0.571 176.355 176.000 -0.359 0.000 0.919 140 Q CA -0.042 55.599 55.803 -0.270 0.000 0.908 140 Q CB 1.957 30.600 28.738 -0.159 0.000 1.245 140 Q HN 0.866 nan 8.270 nan 0.000 0.437 141 G N 1.040 109.534 108.800 -0.509 0.000 3.243 141 G HA2 0.747 4.707 3.960 0.000 0.000 0.248 141 G HA3 0.747 4.707 3.960 0.000 0.000 0.248 141 G C -1.364 173.480 174.900 -0.093 0.000 1.267 141 G CA -0.621 44.165 45.100 -0.524 0.000 0.906 141 G HN 0.475 nan 8.290 nan 0.000 0.592 142 R N -1.161 119.499 120.500 0.267 0.000 2.633 142 R HA 0.497 4.837 4.340 0.000 0.000 0.256 142 R C -1.345 175.189 176.300 0.391 0.000 1.131 142 R CA -0.324 55.953 56.100 0.296 0.000 0.994 142 R CB 1.733 32.118 30.300 0.142 0.000 1.261 142 R HN 0.801 nan 8.270 nan 0.000 0.446 143 T N -0.425 114.297 114.554 0.280 0.000 2.676 143 T HA 0.539 4.889 4.350 0.000 0.000 0.269 143 T C -0.067 174.679 174.700 0.077 0.000 0.952 143 T CA 0.321 62.504 62.100 0.139 0.000 1.040 143 T CB 1.272 70.166 68.868 0.044 0.000 1.352 143 T HN 0.665 nan 8.240 nan 0.000 0.554 144 S N -0.685 115.033 115.700 0.029 0.000 2.874 144 S HA 0.362 4.832 4.470 0.000 0.000 0.257 144 S C 0.203 174.802 174.600 -0.000 0.000 0.975 144 S CA -0.470 57.742 58.200 0.019 0.000 1.326 144 S CB 0.055 63.267 63.200 0.018 0.000 1.215 144 S HN 0.413 nan 8.310 nan 0.000 0.679 145 S N 2.735 118.425 115.700 -0.017 0.000 2.667 145 S HA 0.485 4.955 4.470 0.000 0.000 0.292 145 S C 0.753 175.339 174.600 -0.024 0.000 1.108 145 S CA -0.323 57.860 58.200 -0.028 0.000 0.992 145 S CB 0.577 63.746 63.200 -0.052 0.000 1.269 145 S HN 0.597 nan 8.310 nan 0.000 0.528 146 N N 0.123 118.804 118.700 -0.031 0.000 2.171 146 N HA 0.343 5.083 4.740 0.000 0.000 0.212 146 N C -0.483 175.006 175.510 -0.035 0.000 1.184 146 N CA -0.030 53.005 53.050 -0.024 0.000 0.888 146 N CB 0.857 39.333 38.487 -0.018 0.000 1.038 146 N HN 0.515 nan 8.380 nan 0.000 0.517 147 A N 0.356 123.141 122.820 -0.059 0.000 2.599 147 A HA 0.618 4.938 4.320 0.000 0.000 0.294 147 A C -1.931 175.581 177.584 -0.120 0.000 1.055 147 A CA -0.715 51.276 52.037 -0.076 0.000 0.683 147 A CB 0.768 19.729 19.000 -0.066 0.000 1.278 147 A HN 0.105 nan 8.150 nan 0.000 0.412 148 L N 0.822 121.958 121.223 -0.145 0.000 2.386 148 L HA 0.648 4.988 4.340 0.000 0.000 0.271 148 L C -0.428 176.330 176.870 -0.187 0.000 0.993 148 L CA -0.450 54.273 54.840 -0.195 0.000 0.819 148 L CB 2.277 44.164 42.059 -0.286 0.000 1.294 148 L HN 0.822 nan 8.230 nan 0.000 0.414 149 E N 2.345 122.445 120.200 -0.166 0.000 2.224 149 E HA 0.474 4.824 4.350 0.000 0.000 0.265 149 E C -1.722 174.831 176.600 -0.078 0.000 0.878 149 E CA -0.633 55.655 56.400 -0.187 0.000 0.759 149 E CB 2.421 32.045 29.700 -0.126 0.000 1.164 149 E HN 0.403 nan 8.360 nan 0.000 0.414 150 Y N -0.449 119.858 120.300 0.012 0.000 2.662 150 Y HA 0.749 5.299 4.550 0.000 0.000 0.335 150 Y C -0.787 175.136 175.900 0.040 0.000 1.066 150 Y CA -1.567 56.544 58.100 0.018 0.000 1.116 150 Y CB 0.491 38.979 38.460 0.046 0.000 1.308 150 Y HN 0.155 nan 8.280 nan 0.000 0.502 151 V N 0.151 120.289 119.914 0.374 0.000 2.577 151 V HA 0.857 4.977 4.120 0.000 0.000 0.303 151 V C -0.850 175.392 176.094 0.245 0.000 1.042 151 V CA -1.132 61.345 62.300 0.294 0.000 0.872 151 V CB 1.349 33.307 31.823 0.224 0.000 0.998 151 V HN 1.095 nan 8.190 nan 0.000 0.423 152 R N 1.723 122.354 120.500 0.218 0.000 2.750 152 R HA 0.643 4.983 4.340 0.000 0.000 0.281 152 R C -0.442 175.825 176.300 -0.055 0.000 0.972 152 R CA -0.689 55.460 56.100 0.081 0.000 0.912 152 R CB 2.454 32.805 30.300 0.085 0.000 1.187 152 R HN 0.835 nan 8.270 nan 0.000 0.464 153 E N 2.177 122.259 120.200 -0.197 0.000 2.161 153 E HA -0.081 4.269 4.350 0.000 0.000 0.263 153 E C 0.029 176.486 176.600 -0.238 0.000 1.185 153 E CA -0.034 56.088 56.400 -0.464 0.000 0.938 153 E CB 0.773 30.240 29.700 -0.388 0.000 1.023 153 E HN 0.700 nan 8.360 nan 0.000 0.433 154 E N 3.458 123.525 120.200 -0.221 0.000 2.001 154 E HA -0.076 4.274 4.350 0.000 0.000 0.195 154 E C -0.269 176.301 176.600 -0.051 0.000 1.002 154 E CA 1.218 57.570 56.400 -0.080 0.000 0.819 154 E CB 0.328 30.007 29.700 -0.035 0.000 0.769 154 E HN 0.333 nan 8.360 nan 0.000 0.454 155 V N 1.375 121.259 119.914 -0.049 0.000 2.524 155 V HA 0.235 4.355 4.120 0.000 0.000 0.297 155 V C -1.017 175.131 176.094 0.090 0.000 1.035 155 V CA -0.668 61.642 62.300 0.018 0.000 0.867 155 V CB 1.399 33.235 31.823 0.022 0.000 1.004 155 V HN 0.273 nan 8.190 nan 0.000 0.426 156 F N 4.047 123.951 119.950 -0.077 0.000 2.368 156 F HA 0.324 4.851 4.527 0.000 0.000 0.362 156 F C 0.701 176.484 175.800 -0.028 0.000 1.137 156 F CA -0.504 57.461 58.000 -0.058 0.000 1.161 156 F CB 0.741 39.706 39.000 -0.059 0.000 1.265 156 F HN 0.499 nan 8.300 nan 0.000 0.530 157 T N 4.754 119.424 114.554 0.193 0.000 3.455 157 T HA -0.014 4.336 4.350 0.000 0.000 0.286 157 T C -0.024 174.569 174.700 -0.178 0.000 1.157 157 T CA -0.201 61.885 62.100 -0.024 0.000 1.090 157 T CB -0.708 68.189 68.868 0.047 0.000 1.112 157 T HN 0.511 nan 8.240 nan 0.000 0.779 158 N N 2.761 121.124 118.700 -0.561 0.000 2.488 158 N HA 0.124 4.864 4.740 0.000 0.000 0.274 158 N C 0.459 175.825 175.510 -0.240 0.000 1.111 158 N CA -0.181 52.514 53.050 -0.591 0.000 0.974 158 N CB 0.472 38.439 38.487 -0.867 0.000 1.089 158 N HN 0.208 nan 8.380 nan 0.000 0.465 159 N N 1.615 120.244 118.700 -0.119 0.000 2.232 159 N HA 0.144 4.884 4.740 0.000 0.000 0.240 159 N C -1.008 174.481 175.510 -0.035 0.000 1.307 159 N CA -0.272 52.741 53.050 -0.062 0.000 0.859 159 N CB 0.828 39.301 38.487 -0.023 0.000 1.260 159 N HN 0.601 nan 8.380 nan 0.000 0.501 160 A N 0.950 123.749 122.820 -0.035 0.000 2.548 160 A HA 0.258 4.578 4.320 0.000 0.000 0.247 160 A C 0.029 177.595 177.584 -0.029 0.000 1.067 160 A CA 0.752 52.783 52.037 -0.010 0.000 0.757 160 A CB 0.082 19.085 19.000 0.004 0.000 0.996 160 A HN 0.311 nan 8.150 nan 0.000 0.504 161 D N 0.073 120.454 120.400 -0.032 0.000 2.643 161 D HA 0.438 5.078 4.640 0.000 0.000 0.283 161 D C -0.405 175.856 176.300 -0.064 0.000 1.242 161 D CA 0.010 53.982 54.000 -0.047 0.000 0.863 161 D CB 1.640 42.408 40.800 -0.052 0.000 1.382 161 D HN 0.783 nan 8.370 nan 0.000 0.444 162 V N -0.312 119.563 119.914 -0.066 0.000 2.843 162 V HA 0.543 4.663 4.120 0.000 0.000 0.305 162 V C -0.155 175.861 176.094 -0.131 0.000 1.065 162 V CA -0.397 61.855 62.300 -0.080 0.000 1.116 162 V CB 0.875 32.663 31.823 -0.059 0.000 0.968 162 V HN 0.311 nan 8.190 nan 0.000 0.487 163 V N 3.998 123.809 119.914 -0.172 0.000 2.532 163 V HA 0.802 4.922 4.120 0.000 0.000 0.295 163 V C 0.785 176.772 176.094 -0.178 0.000 1.041 163 V CA 0.100 62.232 62.300 -0.280 0.000 0.926 163 V CB 1.063 32.581 31.823 -0.508 0.000 0.992 163 V HN 1.412 nan 8.190 nan 0.000 0.457 164 A N 2.553 125.273 122.820 -0.166 0.000 2.240 164 A HA 0.527 4.847 4.320 0.000 0.000 0.292 164 A C 0.187 177.734 177.584 -0.062 0.000 1.121 164 A CA -0.503 51.480 52.037 -0.089 0.000 0.851 164 A CB 0.333 19.293 19.000 -0.066 0.000 1.167 164 A HN 0.881 nan 8.150 nan 0.000 0.503 165 E N 0.301 120.485 120.200 -0.026 0.000 2.290 165 E HA 0.189 4.539 4.350 0.000 0.000 0.277 165 E C -0.650 175.961 176.600 0.017 0.000 1.035 165 E CA -0.139 56.261 56.400 0.000 0.000 0.873 165 E CB -0.014 29.687 29.700 0.002 0.000 1.029 165 E HN 0.474 nan 8.360 nan 0.000 0.419 166 K N 0.962 121.390 120.400 0.046 0.000 3.177 166 K HA -0.248 4.072 4.320 0.000 0.000 0.266 166 K C -0.672 175.967 176.600 0.065 0.000 0.937 166 K CA 0.466 56.791 56.287 0.064 0.000 0.702 166 K CB -1.563 30.962 32.500 0.041 0.000 1.365 166 K HN 0.489 nan 8.250 nan 0.000 0.466 167 A N 0.172 123.038 122.820 0.077 0.000 2.389 167 A HA 0.754 5.074 4.320 0.000 0.000 0.293 167 A C -0.589 177.082 177.584 0.145 0.000 1.186 167 A CA -0.901 51.172 52.037 0.061 0.000 0.828 167 A CB 0.832 19.828 19.000 -0.007 0.000 1.369 167 A HN 0.233 nan 8.150 nan 0.000 0.446 168 L N -0.505 120.786 121.223 0.113 0.000 2.453 168 L HA 0.515 4.855 4.340 0.000 0.000 0.261 168 L C -1.113 175.886 176.870 0.215 0.000 1.179 168 L CA 0.123 55.078 54.840 0.192 0.000 0.813 168 L CB 0.192 42.313 42.059 0.103 0.000 1.110 168 L HN 0.568 nan 8.230 nan 0.000 0.466 169 Y N 1.962 122.266 120.300 0.008 0.000 2.496 169 Y HA 0.561 5.111 4.550 0.000 0.000 0.331 169 Y C -1.772 174.135 175.900 0.010 0.000 1.140 169 Y CA -2.580 55.525 58.100 0.009 0.000 1.166 169 Y CB -0.026 38.441 38.460 0.012 0.000 1.249 169 Y HN 0.567 nan 8.280 nan 0.000 0.479 170 P HA 0.125 nan 4.420 nan 0.000 0.271 170 P C -0.993 176.362 177.300 0.093 0.000 1.216 170 P CA -0.430 62.713 63.100 0.071 0.000 0.771 170 P CB 0.570 32.289 31.700 0.030 0.000 0.864 171 E N 1.874 122.115 120.200 0.069 0.000 2.113 171 E HA 0.340 4.690 4.350 0.000 0.000 0.273 171 E C -0.897 175.745 176.600 0.069 0.000 0.924 171 E CA -0.420 56.023 56.400 0.071 0.000 0.764 171 E CB 0.563 30.299 29.700 0.059 0.000 1.104 171 E HN 0.316 nan 8.360 nan 0.000 0.406 172 S N 3.433 119.189 115.700 0.094 0.000 2.608 172 S HA 0.398 4.868 4.470 0.000 0.000 0.291 172 S C -0.843 173.847 174.600 0.150 0.000 1.146 172 S CA -0.745 57.528 58.200 0.122 0.000 1.043 172 S CB 1.570 64.877 63.200 0.178 0.000 1.037 172 S HN 0.650 nan 8.310 nan 0.000 0.520 173 D N -0.012 120.492 120.400 0.173 0.000 2.552 173 D HA 0.680 5.320 4.640 0.000 0.000 0.239 173 D C -1.197 175.239 176.300 0.226 0.000 1.139 173 D CA -0.470 53.629 54.000 0.165 0.000 0.914 173 D CB 1.176 42.042 40.800 0.111 0.000 1.461 173 D HN 0.399 nan 8.370 nan 0.000 0.462 174 I N 0.198 120.875 120.570 0.180 0.000 2.969 174 I HA 0.431 4.601 4.170 0.000 0.000 0.307 174 I C -0.629 175.569 176.117 0.135 0.000 1.149 174 I CA -0.727 60.660 61.300 0.144 0.000 1.008 174 I CB 2.576 40.626 38.000 0.084 0.000 1.232 174 I HN 0.218 nan 8.210 nan 0.000 0.435 175 T N 3.307 117.861 114.554 0.000 0.000 2.863 175 T HA 0.660 5.010 4.350 0.000 0.000 0.285 175 T C -1.067 173.540 174.700 -0.156 0.000 1.009 175 T CA -0.438 61.686 62.100 0.039 0.000 0.989 175 T CB 1.293 70.175 68.868 0.023 0.000 1.004 175 T HN 0.153 nan 8.240 nan 0.000 0.455 176 F N 1.906 121.872 119.950 0.028 0.000 2.539 176 F HA 0.558 5.085 4.527 0.000 0.000 0.318 176 F C 0.492 176.311 175.800 0.032 0.000 1.135 176 F CA -0.812 57.205 58.000 0.028 0.000 0.915 176 F CB 2.031 41.040 39.000 0.015 0.000 1.176 176 F HN 0.565 nan 8.300 nan 0.000 0.440 177 S N 2.073 117.879 115.700 0.177 0.000 2.503 177 S HA 0.477 4.947 4.470 0.000 0.000 0.301 177 S C -0.677 174.001 174.600 0.130 0.000 1.087 177 S CA -1.041 57.235 58.200 0.126 0.000 1.042 177 S CB 1.969 65.221 63.200 0.087 0.000 1.043 177 S HN 0.663 nan 8.310 nan 0.000 0.489 178 K N 2.353 122.797 120.400 0.074 0.000 2.265 178 K HA 0.123 4.443 4.320 0.000 0.000 0.242 178 K C -0.354 176.216 176.600 -0.050 0.000 1.137 178 K CA -0.375 55.928 56.287 0.027 0.000 1.082 178 K CB 0.070 32.572 32.500 0.004 0.000 1.731 178 K HN 0.613 nan 8.250 nan 0.000 0.392 179 Q N 1.639 121.399 119.800 -0.066 0.000 2.311 179 Q HA 0.066 4.406 4.340 0.000 0.000 0.272 179 Q C -0.218 175.490 176.000 -0.487 0.000 1.012 179 Q CA 0.593 56.283 55.803 -0.188 0.000 0.891 179 Q CB 1.358 30.097 28.738 0.002 0.000 1.201 179 Q HN 0.435 nan 8.270 nan 0.000 0.391 180 T N 0.576 114.948 114.554 -0.303 0.000 2.950 180 T HA 0.760 5.110 4.350 0.000 0.000 0.288 180 T C -0.766 173.809 174.700 -0.208 0.000 1.035 180 T CA -0.760 61.171 62.100 -0.282 0.000 1.028 180 T CB 1.694 70.473 68.868 -0.149 0.000 1.109 180 T HN 0.574 nan 8.240 nan 0.000 0.514 181 A N 2.464 125.188 122.820 -0.159 0.000 2.446 181 A HA 0.610 4.930 4.320 0.000 0.000 0.282 181 A C -0.402 177.154 177.584 -0.046 0.000 1.102 181 A CA -0.924 51.079 52.037 -0.058 0.000 0.737 181 A CB 0.661 19.662 19.000 0.001 0.000 1.212 181 A HN 0.688 nan 8.150 nan 0.000 0.434 182 N N 0.493 119.180 118.700 -0.023 0.000 2.483 182 N HA 0.367 5.107 4.740 0.000 0.000 0.269 182 N C -0.441 175.068 175.510 -0.002 0.000 1.209 182 N CA -0.153 52.886 53.050 -0.018 0.000 0.969 182 N CB 1.629 40.108 38.487 -0.012 0.000 1.173 182 N HN 0.316 nan 8.380 nan 0.000 0.475 183 V N 2.541 122.454 119.914 -0.003 0.000 2.318 183 V HA 0.171 4.291 4.120 0.000 0.000 0.271 183 V C 0.482 176.582 176.094 0.011 0.000 1.030 183 V CA -0.570 61.736 62.300 0.011 0.000 0.844 183 V CB 0.541 32.369 31.823 0.009 0.000 1.015 183 V HN 0.416 nan 8.190 nan 0.000 0.460 184 K N 2.601 123.009 120.400 0.015 0.000 2.148 184 K HA 0.650 4.970 4.320 0.000 0.000 0.239 184 K C -0.058 176.549 176.600 0.012 0.000 1.018 184 K CA -0.461 55.832 56.287 0.011 0.000 0.923 184 K CB 1.387 33.893 32.500 0.010 0.000 1.117 184 K HN 0.549 nan 8.250 nan 0.000 0.477 185 T N 1.077 115.637 114.554 0.010 0.000 2.848 185 T HA 0.566 4.916 4.350 0.000 0.000 0.285 185 T C -0.053 174.651 174.700 0.006 0.000 0.995 185 T CA -0.584 61.523 62.100 0.012 0.000 0.970 185 T CB 0.857 69.736 68.868 0.018 0.000 0.976 185 T HN 0.296 nan 8.240 nan 0.000 0.441 186 I N 2.547 123.115 120.570 -0.003 0.000 2.433 186 I HA 0.843 5.013 4.170 0.000 0.000 0.292 186 I C 0.067 176.172 176.117 -0.020 0.000 1.001 186 I CA -0.676 60.608 61.300 -0.026 0.000 1.119 186 I CB 1.667 39.634 38.000 -0.056 0.000 1.289 186 I HN 0.838 nan 8.210 nan 0.000 0.438 187 A N 4.768 127.576 122.820 -0.019 0.000 2.483 187 A HA 0.807 5.127 4.320 0.000 0.000 0.294 187 A C -1.571 176.088 177.584 0.125 0.000 1.077 187 A CA -0.556 51.509 52.037 0.048 0.000 0.633 187 A CB 1.607 20.679 19.000 0.119 0.000 1.318 187 A HN 0.982 nan 8.150 nan 0.000 0.455 188 H N -2.076 117.045 119.070 0.085 0.000 2.969 188 H HA 0.669 5.225 4.556 0.000 0.000 0.304 188 H C -1.577 173.842 175.328 0.153 0.000 1.400 188 H CA -0.934 55.149 56.048 0.060 0.000 1.182 188 H CB 0.781 30.504 29.762 -0.065 0.000 1.865 188 H HN 1.411 nan 8.280 nan 0.000 0.512 189 W N 0.912 122.205 121.300 -0.012 0.000 3.033 189 W HA 0.686 5.346 4.660 0.000 0.000 0.336 189 W C -2.117 174.329 176.519 -0.121 0.000 1.173 189 W CA -1.266 56.027 57.345 -0.088 0.000 1.185 189 W CB 0.904 30.352 29.460 -0.020 0.000 1.425 189 W HN 0.449 nan 8.180 nan 0.000 0.536 190 V N 1.815 121.778 119.914 0.082 0.000 2.680 190 V HA 0.370 4.490 4.120 0.000 0.000 0.309 190 V C -0.447 175.760 176.094 0.189 0.000 1.052 190 V CA -0.755 61.536 62.300 -0.014 0.000 0.908 190 V CB 1.638 33.416 31.823 -0.076 0.000 1.001 190 V HN 0.638 nan 8.190 nan 0.000 0.431 191 Q N 1.753 121.648 119.800 0.158 0.000 2.337 191 Q HA 0.829 5.169 4.340 0.000 0.000 0.266 191 Q C -0.772 175.289 176.000 0.102 0.000 1.023 191 Q CA -0.381 55.545 55.803 0.205 0.000 0.829 191 Q CB 2.160 31.085 28.738 0.311 0.000 1.306 191 Q HN 1.032 nan 8.270 nan 0.000 0.449 192 A N 1.752 124.626 122.820 0.090 0.000 2.588 192 A HA 0.599 4.919 4.320 0.000 0.000 0.290 192 A C -1.334 176.284 177.584 0.057 0.000 1.136 192 A CA -0.608 51.466 52.037 0.061 0.000 0.681 192 A CB 1.712 20.743 19.000 0.052 0.000 1.282 192 A HN 0.558 nan 8.150 nan 0.000 0.421 193 S N -0.145 115.582 115.700 0.044 0.000 2.499 193 S HA 0.220 4.690 4.470 0.000 0.000 0.275 193 S C 1.162 175.785 174.600 0.039 0.000 1.257 193 S CA -0.473 57.750 58.200 0.038 0.000 1.050 193 S CB 0.406 63.623 63.200 0.028 0.000 0.937 193 S HN 0.649 nan 8.310 nan 0.000 0.490 194 R N 3.075 123.600 120.500 0.041 0.000 2.193 194 R HA -0.077 4.263 4.340 0.000 0.000 0.229 194 R C 1.732 178.052 176.300 0.034 0.000 1.110 194 R CA 1.477 57.603 56.100 0.043 0.000 0.988 194 R CB -0.234 30.098 30.300 0.052 0.000 0.871 194 R HN 0.800 nan 8.270 nan 0.000 0.458 195 Q N -0.564 119.252 119.800 0.027 0.000 2.016 195 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 195 Q C 2.133 178.145 176.000 0.019 0.000 0.978 195 Q CA 1.617 57.432 55.803 0.020 0.000 0.833 195 Q CB -0.112 28.635 28.738 0.015 0.000 0.895 195 Q HN 0.110 nan 8.270 nan 0.000 0.427 196 V N 1.017 120.943 119.914 0.021 0.000 2.392 196 V HA -0.273 3.847 4.120 0.000 0.000 0.249 196 V C 2.251 178.358 176.094 0.022 0.000 1.059 196 V CA 1.378 63.690 62.300 0.019 0.000 1.051 196 V CB -0.529 31.306 31.823 0.021 0.000 0.658 196 V HN 0.423 nan 8.190 nan 0.000 0.455 197 M N -0.241 119.376 119.600 0.028 0.000 2.159 197 M HA -0.142 4.338 4.480 0.000 0.000 0.263 197 M C 1.867 178.182 176.300 0.026 0.000 1.063 197 M CA 1.570 56.888 55.300 0.031 0.000 1.110 197 M CB -1.193 31.429 32.600 0.036 0.000 1.374 197 M HN 0.397 nan 8.290 nan 0.000 0.411 198 D N 0.164 120.578 120.400 0.023 0.000 2.234 198 D HA -0.078 4.562 4.640 0.000 0.000 0.205 198 D C 1.231 177.540 176.300 0.014 0.000 0.962 198 D CA 0.820 54.831 54.000 0.019 0.000 0.855 198 D CB -0.062 40.749 40.800 0.019 0.000 0.951 198 D HN 0.373 nan 8.370 nan 0.000 0.500 199 D N 0.307 120.714 120.400 0.012 0.000 2.348 199 D HA 0.080 4.720 4.640 0.000 0.000 0.211 199 D C 0.443 176.746 176.300 0.004 0.000 0.998 199 D CA 0.311 54.315 54.000 0.007 0.000 0.873 199 D CB 0.667 41.470 40.800 0.006 0.000 0.925 199 D HN 0.013 nan 8.370 nan 0.000 0.524 200 A N 1.275 124.100 122.820 0.008 0.000 2.646 200 A HA 0.458 4.778 4.320 0.000 0.000 0.312 200 A C -1.963 175.629 177.584 0.012 0.000 1.245 200 A CA -1.168 50.871 52.037 0.004 0.000 0.755 200 A CB 1.396 20.397 19.000 0.001 0.000 1.132 200 A HN -0.197 nan 8.150 nan 0.000 0.458 201 P HA -0.221 nan 4.420 nan 0.000 0.212 201 P C 2.074 179.388 177.300 0.025 0.000 1.178 201 P CA 1.808 64.918 63.100 0.016 0.000 0.915 201 P CB -0.126 31.580 31.700 0.011 0.000 0.788 202 M N -0.985 118.627 119.600 0.020 0.000 2.435 202 M HA -0.086 4.394 4.480 0.000 0.000 0.262 202 M C 1.768 178.107 176.300 0.066 0.000 1.065 202 M CA 1.749 57.070 55.300 0.034 0.000 1.076 202 M CB -2.199 30.409 32.600 0.014 0.000 1.403 202 M HN -0.095 nan 8.290 nan 0.000 0.454 203 L N 1.722 122.976 121.223 0.052 0.000 1.978 203 L HA -0.271 4.069 4.340 0.000 0.000 0.218 203 L C 2.697 179.651 176.870 0.139 0.000 1.075 203 L CA 2.770 57.663 54.840 0.088 0.000 0.767 203 L CB -1.321 40.771 42.059 0.056 0.000 0.890 203 L HN 0.629 nan 8.230 nan 0.000 0.434 204 Q N -1.071 118.782 119.800 0.090 0.000 2.061 204 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 204 Q C 2.121 178.169 176.000 0.080 0.000 0.984 204 Q CA 2.374 58.222 55.803 0.076 0.000 0.846 204 Q CB -0.174 28.595 28.738 0.051 0.000 0.902 204 Q HN 0.650 nan 8.270 nan 0.000 0.421 205 S N -0.339 115.410 115.700 0.082 0.000 2.440 205 S HA -0.182 4.288 4.470 0.000 0.000 0.238 205 S C 1.331 175.995 174.600 0.107 0.000 1.010 205 S CA 1.226 59.472 58.200 0.076 0.000 0.972 205 S CB -0.392 62.849 63.200 0.069 0.000 0.774 205 S HN 0.510 nan 8.310 nan 0.000 0.501 206 Y N 1.939 122.245 120.300 0.009 0.000 2.177 206 Y HA 0.068 4.618 4.550 0.000 0.000 0.291 206 Y C 1.849 177.759 175.900 0.015 0.000 1.117 206 Y CA 0.800 58.906 58.100 0.008 0.000 1.114 206 Y CB -0.543 37.919 38.460 0.005 0.000 1.017 206 Y HN 0.129 nan 8.280 nan 0.000 0.505 207 I N 0.787 121.350 120.570 -0.013 0.000 2.185 207 I HA -0.433 3.737 4.170 0.000 0.000 0.246 207 I C 1.953 178.001 176.117 -0.115 0.000 1.088 207 I CA 1.599 62.840 61.300 -0.098 0.000 1.347 207 I CB -0.644 37.366 38.000 0.017 0.000 1.041 207 I HN 0.343 nan 8.210 nan 0.000 0.415 208 N N 1.282 119.950 118.700 -0.052 0.000 2.025 208 N HA -0.186 4.554 4.740 0.000 0.000 0.194 208 N C 1.534 177.013 175.510 -0.051 0.000 1.044 208 N CA 1.480 54.512 53.050 -0.030 0.000 0.851 208 N CB -0.842 37.644 38.487 -0.001 0.000 1.036 208 N HN 0.379 nan 8.380 nan 0.000 0.422 209 N N 0.937 119.587 118.700 -0.083 0.000 2.430 209 N HA -0.098 4.642 4.740 0.000 0.000 0.186 209 N C 1.547 176.989 175.510 -0.113 0.000 1.032 209 N CA 0.611 53.610 53.050 -0.086 0.000 0.893 209 N CB 0.054 38.488 38.487 -0.089 0.000 0.957 209 N HN 0.257 nan 8.380 nan 0.000 0.442 210 R N 0.685 121.063 120.500 -0.203 0.000 2.055 210 R HA 0.174 4.514 4.340 0.000 0.000 0.221 210 R C 2.411 178.719 176.300 0.013 0.000 1.154 210 R CA 0.215 56.227 56.100 -0.148 0.000 0.975 210 R CB -1.107 29.001 30.300 -0.319 0.000 0.869 210 R HN 0.213 nan 8.270 nan 0.000 0.437 211 L N 0.873 122.090 121.223 -0.010 0.000 2.081 211 L HA -0.233 4.107 4.340 0.000 0.000 0.212 211 L C 2.535 179.490 176.870 0.142 0.000 1.080 211 L CA 1.130 56.019 54.840 0.082 0.000 0.754 211 L CB -0.431 41.640 42.059 0.020 0.000 0.893 211 L HN 0.139 nan 8.230 nan 0.000 0.433 212 M N -1.161 118.488 119.600 0.083 0.000 2.059 212 M HA -0.263 4.217 4.480 0.000 0.000 0.259 212 M C 2.413 178.762 176.300 0.082 0.000 1.072 212 M CA 1.904 57.248 55.300 0.073 0.000 1.117 212 M CB -1.355 31.279 32.600 0.055 0.000 1.320 212 M HN 0.211 nan 8.290 nan 0.000 0.408 213 Y N 1.101 121.389 120.300 -0.020 0.000 2.224 213 Y HA -0.094 4.456 4.550 0.000 0.000 0.289 213 Y C 2.246 178.136 175.900 -0.017 0.000 1.146 213 Y CA 1.738 59.822 58.100 -0.027 0.000 1.182 213 Y CB -0.902 37.534 38.460 -0.041 0.000 0.983 213 Y HN 0.230 nan 8.280 nan 0.000 0.524 214 G N 0.709 109.459 108.800 -0.084 0.000 2.433 214 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 214 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 214 G C 1.751 176.528 174.900 -0.204 0.000 1.186 214 G CA 1.061 46.078 45.100 -0.138 0.000 0.779 214 G HN 0.529 nan 8.290 nan 0.000 0.543 215 L N 0.687 121.824 121.223 -0.143 0.000 2.005 215 L HA 0.095 4.435 4.340 0.000 0.000 0.207 215 L C 3.122 179.883 176.870 -0.183 0.000 1.072 215 L CA 1.882 56.580 54.840 -0.237 0.000 0.744 215 L CB -0.370 41.609 42.059 -0.133 0.000 0.895 215 L HN 0.248 nan 8.230 nan 0.000 0.433 216 A N -0.297 122.444 122.820 -0.132 0.000 2.084 216 A HA -0.231 4.089 4.320 0.000 0.000 0.221 216 A C 2.249 179.732 177.584 -0.167 0.000 1.161 216 A CA 1.975 53.945 52.037 -0.112 0.000 0.653 216 A CB -0.870 18.101 19.000 -0.048 0.000 0.802 216 A HN 0.622 nan 8.150 nan 0.000 0.457 217 L N -1.382 119.674 121.223 -0.278 0.000 2.049 217 L HA -0.057 4.283 4.340 0.000 0.000 0.203 217 L C 2.389 179.143 176.870 -0.192 0.000 1.074 217 L CA 1.289 55.950 54.840 -0.298 0.000 0.749 217 L CB -0.226 41.554 42.059 -0.466 0.000 0.907 217 L HN 0.128 nan 8.230 nan 0.000 0.439 218 K N 0.269 120.554 120.400 -0.191 0.000 2.280 218 K HA -0.240 4.080 4.320 0.000 0.000 0.202 218 K C 1.810 178.343 176.600 -0.111 0.000 1.047 218 K CA 1.235 57.435 56.287 -0.146 0.000 0.942 218 K CB -0.072 32.327 32.500 -0.168 0.000 0.739 218 K HN 0.482 nan 8.250 nan 0.000 0.457 219 E N 0.963 121.095 120.200 -0.113 0.000 2.038 219 E HA -0.211 4.139 4.350 0.000 0.000 0.195 219 E C 1.596 178.156 176.600 -0.066 0.000 1.000 219 E CA 1.414 57.766 56.400 -0.080 0.000 0.803 219 E CB 0.090 29.744 29.700 -0.075 0.000 0.750 219 E HN 0.326 nan 8.360 nan 0.000 0.448 220 E N -0.485 119.670 120.200 -0.074 0.000 2.051 220 E HA -0.159 4.191 4.350 0.000 0.000 0.192 220 E C 2.093 178.662 176.600 -0.051 0.000 0.991 220 E CA 0.787 57.151 56.400 -0.061 0.000 0.799 220 E CB -0.331 29.329 29.700 -0.068 0.000 0.748 220 E HN 0.463 nan 8.360 nan 0.000 0.449 221 G N 1.140 109.902 108.800 -0.063 0.000 2.503 221 G HA2 -0.307 3.653 3.960 0.000 0.000 0.221 221 G HA3 -0.307 3.653 3.960 0.000 0.000 0.221 221 G C 1.533 176.413 174.900 -0.034 0.000 1.131 221 G CA 0.762 45.832 45.100 -0.051 0.000 0.756 221 G HN 0.127 nan 8.290 nan 0.000 0.572 222 Q N -0.050 119.731 119.800 -0.033 0.000 2.033 222 Q HA 0.157 4.497 4.340 0.000 0.000 0.196 222 Q C 2.881 178.884 176.000 0.006 0.000 0.970 222 Q CA 0.456 56.250 55.803 -0.014 0.000 0.828 222 Q CB -0.602 28.126 28.738 -0.017 0.000 0.895 222 Q HN 0.514 nan 8.270 nan 0.000 0.440 223 L N 0.443 121.668 121.223 0.002 0.000 2.197 223 L HA -0.212 4.128 4.340 0.000 0.000 0.215 223 L C 2.255 179.152 176.870 0.044 0.000 1.095 223 L CA 0.759 55.613 54.840 0.024 0.000 0.764 223 L CB -0.453 41.606 42.059 -0.000 0.000 0.897 223 L HN 0.207 nan 8.230 nan 0.000 0.436 224 L N -0.292 120.943 121.223 0.020 0.000 2.121 224 L HA 0.080 4.420 4.340 0.000 0.000 0.200 224 L C 0.726 177.607 176.870 0.019 0.000 1.132 224 L CA 1.358 56.211 54.840 0.022 0.000 0.782 224 L CB -0.426 41.634 42.059 0.002 0.000 0.940 224 L HN 0.310 nan 8.230 nan 0.000 0.458 225 N N 1.284 119.988 118.700 0.005 0.000 3.105 225 N HA 0.212 4.952 4.740 0.000 0.000 0.256 225 N C -0.044 175.467 175.510 0.002 0.000 1.174 225 N CA 0.003 53.053 53.050 0.001 0.000 1.030 225 N CB 0.665 39.149 38.487 -0.005 0.000 1.305 225 N HN 0.253 nan 8.380 nan 0.000 0.509 226 G N 0.328 109.134 108.800 0.011 0.000 2.356 226 G HA2 0.056 4.016 3.960 0.000 0.000 0.312 226 G HA3 0.056 4.016 3.960 0.000 0.000 0.312 226 G C 0.776 175.681 174.900 0.008 0.000 1.096 226 G CA -0.418 44.690 45.100 0.014 0.000 0.950 226 G HN 0.257 nan 8.290 nan 0.000 0.428 227 D N 2.675 123.076 120.400 0.003 0.000 2.158 227 D HA -0.163 4.477 4.640 0.000 0.000 0.197 227 D C 2.262 178.564 176.300 0.003 0.000 0.995 227 D CA 2.027 56.028 54.000 0.001 0.000 0.846 227 D CB 0.140 40.940 40.800 -0.000 0.000 0.941 227 D HN 0.820 nan 8.370 nan 0.000 0.456 228 G N -0.050 108.755 108.800 0.010 0.000 2.189 228 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 228 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 228 G C 0.548 175.453 174.900 0.009 0.000 0.975 228 G CA 0.768 45.877 45.100 0.014 0.000 0.644 228 G HN 0.313 nan 8.290 nan 0.000 0.537 229 T N 1.775 116.332 114.554 0.006 0.000 3.121 229 T HA 0.444 4.794 4.350 0.000 0.000 0.256 229 T C 1.880 176.583 174.700 0.005 0.000 0.942 229 T CA 1.295 63.397 62.100 0.004 0.000 1.158 229 T CB -0.101 68.768 68.868 0.002 0.000 0.963 229 T HN 1.859 nan 8.240 nan 0.000 0.660 230 G N 4.460 113.264 108.800 0.006 0.000 3.024 230 G HA2 -0.399 3.561 3.960 0.000 0.000 0.339 230 G HA3 -0.399 3.561 3.960 0.000 0.000 0.339 230 G C 1.041 175.945 174.900 0.007 0.000 1.200 230 G CA 0.630 45.733 45.100 0.006 0.000 0.968 230 G HN 0.594 nan 8.290 nan 0.000 0.593 231 D N 1.816 122.220 120.400 0.007 0.000 2.097 231 D HA -0.051 4.589 4.640 0.000 0.000 0.195 231 D C 1.169 177.473 176.300 0.007 0.000 0.989 231 D CA 0.761 54.765 54.000 0.007 0.000 0.827 231 D CB -0.417 40.387 40.800 0.007 0.000 0.966 231 D HN 0.441 nan 8.370 nan 0.000 0.456 232 N N 1.483 120.186 118.700 0.006 0.000 2.356 232 N HA -0.011 4.729 4.740 0.000 0.000 0.252 232 N C 0.380 175.898 175.510 0.013 0.000 1.241 232 N CA 0.179 53.232 53.050 0.005 0.000 0.861 232 N CB 1.095 39.584 38.487 0.003 0.000 1.075 232 N HN 0.138 nan 8.380 nan 0.000 0.461 233 L N 1.128 122.360 121.223 0.015 0.000 2.473 233 L HA 0.024 4.364 4.340 0.000 0.000 0.268 233 L C 1.234 178.132 176.870 0.047 0.000 1.215 233 L CA 0.059 54.917 54.840 0.031 0.000 0.823 233 L CB 0.381 42.456 42.059 0.027 0.000 1.099 233 L HN 0.506 nan 8.230 nan 0.000 0.483 234 E N 1.319 121.567 120.200 0.081 0.000 1.861 234 E HA 0.183 4.533 4.350 0.000 0.000 0.263 234 E C 0.125 176.823 176.600 0.164 0.000 1.137 234 E CA -0.479 55.981 56.400 0.101 0.000 0.944 234 E CB 0.480 30.256 29.700 0.128 0.000 1.092 234 E HN 0.681 nan 8.360 nan 0.000 0.420 235 G N 2.824 111.678 108.800 0.089 0.000 2.664 235 G HA2 -0.042 3.918 3.960 0.000 0.000 0.242 235 G HA3 -0.042 3.918 3.960 0.000 0.000 0.242 235 G C 0.964 175.903 174.900 0.065 0.000 1.225 235 G CA -0.468 44.688 45.100 0.094 0.000 0.849 235 G HN 0.609 nan 8.290 nan 0.000 0.581 236 L N 0.546 121.828 121.223 0.099 0.000 1.989 236 L HA -0.162 4.178 4.340 0.000 0.000 0.211 236 L C 2.660 179.507 176.870 -0.038 0.000 1.071 236 L CA 1.504 56.375 54.840 0.053 0.000 0.749 236 L CB -0.434 41.714 42.059 0.149 0.000 0.890 236 L HN 0.449 nan 8.230 nan 0.000 0.431 237 N N -0.212 118.484 118.700 -0.007 0.000 2.503 237 N HA -0.202 4.538 4.740 0.000 0.000 0.189 237 N C 1.602 177.079 175.510 -0.054 0.000 1.048 237 N CA 0.880 53.911 53.050 -0.031 0.000 0.905 237 N CB -0.152 38.324 38.487 -0.018 0.000 0.951 237 N HN 0.193 nan 8.380 nan 0.000 0.446 238 K N 0.096 120.457 120.400 -0.064 0.000 2.099 238 K HA 0.149 4.469 4.320 0.000 0.000 0.203 238 K C 1.480 178.015 176.600 -0.109 0.000 1.047 238 K CA 0.699 56.944 56.287 -0.070 0.000 0.963 238 K CB -0.203 32.266 32.500 -0.051 0.000 0.759 238 K HN -0.058 nan 8.250 nan 0.000 0.451 239 V N 1.584 121.381 119.914 -0.194 0.000 2.591 239 V HA 0.155 4.275 4.120 0.000 0.000 0.249 239 V C 0.998 176.983 176.094 -0.181 0.000 1.053 239 V CA 0.624 62.778 62.300 -0.244 0.000 1.068 239 V CB -0.983 30.521 31.823 -0.530 0.000 0.689 239 V HN 0.386 nan 8.190 nan 0.000 0.462 240 A N 1.069 123.791 122.820 -0.162 0.000 2.598 240 A HA 0.109 4.429 4.320 0.000 0.000 0.239 240 A C 0.744 178.277 177.584 -0.085 0.000 1.032 240 A CA 0.610 52.578 52.037 -0.115 0.000 0.760 240 A CB -0.459 18.490 19.000 -0.084 0.000 0.946 240 A HN 0.429 nan 8.150 nan 0.000 0.512 241 T N 2.814 117.324 114.554 -0.073 0.000 2.870 241 T HA 0.434 4.784 4.350 0.000 0.000 0.300 241 T C 0.862 175.547 174.700 -0.026 0.000 0.989 241 T CA 0.463 62.534 62.100 -0.048 0.000 1.139 241 T CB 0.680 69.522 68.868 -0.043 0.000 0.920 241 T HN 1.165 nan 8.240 nan 0.000 0.537 242 A N 3.345 126.151 122.820 -0.022 0.000 2.520 242 A HA 0.246 4.566 4.320 0.000 0.000 0.235 242 A C -0.055 177.557 177.584 0.046 0.000 1.065 242 A CA -0.336 51.701 52.037 0.001 0.000 0.764 242 A CB -0.241 18.754 19.000 -0.009 0.000 1.002 242 A HN 0.816 nan 8.150 nan 0.000 0.502 243 Y N 1.683 121.956 120.300 -0.045 0.000 2.497 243 Y HA 0.135 4.685 4.550 0.000 0.000 0.334 243 Y C 0.606 176.516 175.900 0.016 0.000 1.199 243 Y CA -0.159 57.948 58.100 0.012 0.000 1.425 243 Y CB 0.573 39.071 38.460 0.064 0.000 1.291 243 Y HN 0.728 nan 8.280 nan 0.000 0.562 244 D N 4.505 124.467 120.400 -0.730 0.000 2.336 244 D HA 0.018 4.658 4.640 0.000 0.000 0.249 244 D C 0.349 176.142 176.300 -0.845 0.000 1.213 244 D CA 0.151 53.790 54.000 -0.601 0.000 0.870 244 D CB 1.276 41.842 40.800 -0.389 0.000 1.076 244 D HN 0.848 nan 8.370 nan 0.000 0.483 245 T N 1.714 116.030 114.554 -0.396 0.000 2.821 245 T HA -0.167 4.183 4.350 0.000 0.000 0.267 245 T C 1.906 176.508 174.700 -0.163 0.000 1.046 245 T CA 1.419 63.403 62.100 -0.192 0.000 1.139 245 T CB -0.097 68.744 68.868 -0.045 0.000 0.871 245 T HN 0.552 nan 8.240 nan 0.000 0.454 246 S N 1.322 116.921 115.700 -0.168 0.000 2.584 246 S HA 0.083 4.553 4.470 0.000 0.000 0.240 246 S C 1.730 176.235 174.600 -0.157 0.000 0.975 246 S CA 0.441 58.565 58.200 -0.126 0.000 0.949 246 S CB -0.767 62.373 63.200 -0.100 0.000 0.761 246 S HN 0.436 nan 8.310 nan 0.000 0.536 247 L N 0.521 121.601 121.223 -0.237 0.000 2.416 247 L HA 0.159 4.499 4.340 0.000 0.000 0.216 247 L C 0.382 177.021 176.870 -0.385 0.000 1.098 247 L CA -0.070 54.580 54.840 -0.318 0.000 0.840 247 L CB -0.416 41.431 42.059 -0.354 0.000 0.981 247 L HN 0.258 nan 8.230 nan 0.000 0.462 248 N N 1.627 120.234 118.700 -0.156 0.000 2.447 248 N HA 0.170 4.910 4.740 0.000 0.000 0.263 248 N C 0.051 175.555 175.510 -0.009 0.000 1.226 248 N CA 0.267 53.315 53.050 -0.004 0.000 0.906 248 N CB 1.231 39.776 38.487 0.097 0.000 1.060 248 N HN 0.108 nan 8.380 nan 0.000 0.468 249 A N 2.055 124.913 122.820 0.063 0.000 2.326 249 A HA 0.599 4.919 4.320 0.000 0.000 0.303 249 A C 0.215 177.836 177.584 0.061 0.000 1.164 249 A CA -0.494 51.574 52.037 0.052 0.000 0.929 249 A CB 0.400 19.447 19.000 0.079 0.000 1.363 249 A HN 0.497 nan 8.150 nan 0.000 0.498 250 T N 0.350 114.931 114.554 0.045 0.000 2.856 250 T HA 0.497 4.847 4.350 0.000 0.000 0.292 250 T C 0.914 175.642 174.700 0.047 0.000 0.980 250 T CA 1.013 63.138 62.100 0.041 0.000 1.091 250 T CB 0.846 69.731 68.868 0.028 0.000 0.936 250 T HN 2.041 nan 8.240 nan 0.000 0.503 251 G N 3.038 111.865 108.800 0.046 0.000 2.272 251 G HA2 -0.182 3.778 3.960 0.000 0.000 0.280 251 G HA3 -0.182 3.778 3.960 0.000 0.000 0.280 251 G C -0.518 174.414 174.900 0.053 0.000 1.067 251 G CA -0.476 44.651 45.100 0.045 0.000 0.902 251 G HN 0.713 nan 8.290 nan 0.000 0.500 252 D N 0.433 120.871 120.400 0.064 0.000 2.175 252 D HA 0.586 5.226 4.640 0.000 0.000 0.248 252 D C 1.152 177.486 176.300 0.058 0.000 1.047 252 D CA 0.559 54.600 54.000 0.068 0.000 0.883 252 D CB 1.202 42.063 40.800 0.102 0.000 1.180 252 D HN 0.375 nan 8.370 nan 0.000 0.438 253 T N -1.199 113.388 114.554 0.055 0.000 2.847 253 T HA 0.279 4.629 4.350 0.000 0.000 0.279 253 T C 1.254 175.991 174.700 0.062 0.000 0.984 253 T CA -0.674 61.466 62.100 0.067 0.000 0.988 253 T CB 1.117 70.034 68.868 0.082 0.000 1.040 253 T HN 0.243 nan 8.240 nan 0.000 0.528 254 R N 0.232 120.794 120.500 0.103 0.000 2.159 254 R HA -0.060 4.280 4.340 0.000 0.000 0.237 254 R C 2.611 178.968 176.300 0.095 0.000 1.131 254 R CA 1.228 57.418 56.100 0.149 0.000 0.982 254 R CB -0.772 29.735 30.300 0.345 0.000 0.868 254 R HN 0.821 nan 8.270 nan 0.000 0.453 255 A N 1.057 123.956 122.820 0.131 0.000 1.929 255 A HA -0.155 4.165 4.320 0.000 0.000 0.216 255 A C 1.656 179.311 177.584 0.119 0.000 1.176 255 A CA 1.282 53.442 52.037 0.204 0.000 0.628 255 A CB -0.250 18.931 19.000 0.303 0.000 0.816 255 A HN 0.159 nan 8.150 nan 0.000 0.444 256 D N 0.149 120.565 120.400 0.026 0.000 2.158 256 D HA -0.155 4.485 4.640 0.000 0.000 0.197 256 D C 1.879 177.943 176.300 -0.393 0.000 0.995 256 D CA 1.389 55.290 54.000 -0.164 0.000 0.846 256 D CB -0.169 40.574 40.800 -0.096 0.000 0.941 256 D HN 0.545 nan 8.370 nan 0.000 0.456 257 I N 0.890 121.329 120.570 -0.220 0.000 2.113 257 I HA -0.253 3.917 4.170 0.000 0.000 0.238 257 I C 2.553 178.476 176.117 -0.323 0.000 1.070 257 I CA 0.800 61.961 61.300 -0.233 0.000 1.332 257 I CB -0.291 37.425 38.000 -0.474 0.000 1.044 257 I HN -0.051 nan 8.210 nan 0.000 0.402 258 I N 1.119 121.481 120.570 -0.346 0.000 2.248 258 I HA -0.334 3.836 4.170 0.000 0.000 0.248 258 I C 2.848 178.854 176.117 -0.184 0.000 1.107 258 I CA 1.414 62.570 61.300 -0.240 0.000 1.373 258 I CB -0.601 37.381 38.000 -0.029 0.000 1.055 258 I HN 0.236 nan 8.210 nan 0.000 0.418 259 A N 0.365 122.990 122.820 -0.325 0.000 1.908 259 A HA -0.255 4.065 4.320 0.000 0.000 0.218 259 A C 2.186 179.585 177.584 -0.308 0.000 1.181 259 A CA 1.740 53.393 52.037 -0.640 0.000 0.627 259 A CB -0.881 17.583 19.000 -0.894 0.000 0.818 259 A HN 0.415 nan 8.150 nan 0.000 0.445 260 H N -0.217 118.798 119.070 -0.090 0.000 2.321 260 H HA -0.049 4.507 4.556 0.000 0.000 0.300 260 H C 2.619 178.072 175.328 0.209 0.000 1.087 260 H CA 1.357 57.464 56.048 0.097 0.000 1.319 260 H CB -0.936 28.953 29.762 0.211 0.000 1.379 260 H HN 0.509 nan 8.280 nan 0.000 0.501 261 A N 1.922 124.918 122.820 0.294 0.000 1.903 261 A HA -0.197 4.123 4.320 0.000 0.000 0.219 261 A C 2.490 180.188 177.584 0.190 0.000 1.191 261 A CA 1.856 54.063 52.037 0.284 0.000 0.638 261 A CB -0.720 18.387 19.000 0.178 0.000 0.823 261 A HN 0.235 nan 8.150 nan 0.000 0.451 262 I N -1.360 119.275 120.570 0.108 0.000 2.087 262 I HA -0.300 3.870 4.170 0.000 0.000 0.240 262 I C 2.440 178.619 176.117 0.103 0.000 1.054 262 I CA 2.234 63.584 61.300 0.083 0.000 1.311 262 I CB -1.863 36.138 38.000 0.002 0.000 1.024 262 I HN 0.611 nan 8.210 nan 0.000 0.402 263 Y N 1.847 122.164 120.300 0.028 0.000 2.151 263 Y HA -0.338 4.212 4.550 0.000 0.000 0.284 263 Y C 2.851 178.787 175.900 0.060 0.000 1.166 263 Y CA 2.426 60.548 58.100 0.037 0.000 1.163 263 Y CB -0.816 37.665 38.460 0.034 0.000 0.974 263 Y HN 0.306 nan 8.280 nan 0.000 0.511 264 Q N -0.370 119.312 119.800 -0.196 0.000 2.248 264 Q HA -0.179 4.161 4.340 0.000 0.000 0.208 264 Q C 1.985 177.860 176.000 -0.208 0.000 0.984 264 Q CA 2.284 57.931 55.803 -0.260 0.000 0.875 264 Q CB -0.239 28.507 28.738 0.013 0.000 0.910 264 Q HN 0.474 nan 8.270 nan 0.000 0.433 265 V N -0.184 119.672 119.914 -0.097 0.000 2.379 265 V HA -0.200 3.920 4.120 0.000 0.000 0.245 265 V C 2.103 178.185 176.094 -0.020 0.000 1.044 265 V CA 2.056 64.347 62.300 -0.015 0.000 1.036 265 V CB -0.676 31.166 31.823 0.033 0.000 0.664 265 V HN 0.451 nan 8.190 nan 0.000 0.453 266 T N -0.648 113.842 114.554 -0.107 0.000 2.962 266 T HA -0.191 4.159 4.350 0.000 0.000 0.270 266 T C 1.715 176.300 174.700 -0.192 0.000 1.088 266 T CA 1.247 63.290 62.100 -0.095 0.000 1.127 266 T CB -0.192 68.672 68.868 -0.006 0.000 0.883 266 T HN 0.551 nan 8.240 nan 0.000 0.493 267 E N 0.668 120.630 120.200 -0.397 0.000 2.478 267 E HA -0.007 4.343 4.350 0.000 0.000 0.198 267 E C 1.273 177.790 176.600 -0.138 0.000 1.046 267 E CA 0.375 56.573 56.400 -0.337 0.000 0.870 267 E CB 0.140 29.540 29.700 -0.500 0.000 0.818 267 E HN 0.332 nan 8.360 nan 0.000 0.527 268 S N 0.072 115.733 115.700 -0.065 0.000 2.539 268 S HA 0.073 4.543 4.470 0.000 0.000 0.221 268 S C -0.372 174.179 174.600 -0.081 0.000 0.987 268 S CA -0.198 58.037 58.200 0.058 0.000 0.929 268 S CB 0.554 63.898 63.200 0.240 0.000 0.832 268 S HN 0.197 nan 8.310 nan 0.000 0.492 269 E N -0.018 120.069 120.200 -0.189 0.000 2.267 269 E HA -0.117 4.233 4.350 0.000 0.000 0.229 269 E C -1.176 174.965 176.600 -0.766 0.000 1.193 269 E CA 0.410 56.570 56.400 -0.399 0.000 0.695 269 E CB -1.731 27.709 29.700 -0.434 0.000 1.219 269 E HN 0.501 nan 8.360 nan 0.000 0.391 270 F N -1.288 118.644 119.950 -0.030 0.000 2.643 270 F HA 0.491 5.018 4.527 0.000 0.000 0.314 270 F C 0.491 176.286 175.800 -0.008 0.000 1.096 270 F CA -1.007 56.980 58.000 -0.022 0.000 0.953 270 F CB 1.843 40.821 39.000 -0.037 0.000 1.345 270 F HN -0.213 nan 8.300 nan 0.000 0.468 271 S N 1.768 117.607 115.700 0.233 0.000 2.411 271 S HA 0.553 5.023 4.470 0.000 0.000 0.304 271 S C -0.049 174.629 174.600 0.129 0.000 1.098 271 S CA -0.674 57.612 58.200 0.143 0.000 1.068 271 S CB 0.453 63.725 63.200 0.121 0.000 1.032 271 S HN 0.682 nan 8.310 nan 0.000 0.511 272 A N 2.995 125.885 122.820 0.117 0.000 2.450 272 A HA 0.553 4.873 4.320 0.000 0.000 0.255 272 A C 0.553 178.224 177.584 0.144 0.000 1.096 272 A CA -0.364 51.741 52.037 0.114 0.000 0.778 272 A CB 0.331 19.400 19.000 0.114 0.000 1.031 272 A HN 0.634 nan 8.150 nan 0.000 0.494 273 S N 1.688 117.501 115.700 0.189 0.000 2.413 273 S HA 0.573 5.043 4.470 0.000 0.000 0.170 273 S C -0.417 174.345 174.600 0.271 0.000 1.294 273 S CA 0.432 58.750 58.200 0.197 0.000 1.201 273 S CB -0.362 62.930 63.200 0.153 0.000 1.328 273 S HN 2.575 nan 8.310 nan 0.000 0.418 274 G N 3.179 112.116 108.800 0.228 0.000 2.435 274 G HA2 0.210 4.170 3.960 0.000 0.000 0.603 274 G HA3 0.210 4.170 3.960 0.000 0.000 0.603 274 G C -1.627 173.366 174.900 0.154 0.000 1.496 274 G CA -0.829 44.339 45.100 0.112 0.000 0.896 274 G HN 0.680 nan 8.290 nan 0.000 0.657 275 I N 0.784 121.357 120.570 0.005 0.000 2.582 275 I HA 0.639 4.809 4.170 0.000 0.000 0.292 275 I C -0.190 175.894 176.117 -0.056 0.000 1.066 275 I CA -1.337 59.999 61.300 0.060 0.000 1.053 275 I CB 2.430 40.492 38.000 0.102 0.000 1.241 275 I HN 0.379 nan 8.210 nan 0.000 0.421 276 V N 6.756 126.682 119.914 0.021 0.000 2.588 276 V HA 0.695 4.816 4.120 0.000 0.000 0.304 276 V C -0.451 175.693 176.094 0.082 0.000 1.042 276 V CA -0.561 61.726 62.300 -0.023 0.000 0.877 276 V CB 2.035 33.819 31.823 -0.066 0.000 0.996 276 V HN 0.664 nan 8.190 nan 0.000 0.425 277 L N 0.962 122.208 121.223 0.038 0.000 2.869 277 L HA 0.646 4.986 4.340 0.000 0.000 0.265 277 L C -0.709 176.182 176.870 0.034 0.000 1.011 277 L CA -0.850 54.042 54.840 0.087 0.000 0.913 277 L CB 2.071 44.220 42.059 0.150 0.000 1.490 277 L HN 0.466 nan 8.230 nan 0.000 0.410 278 N N 1.464 120.183 118.700 0.033 0.000 2.447 278 N HA 0.143 4.883 4.740 0.000 0.000 0.263 278 N C -1.851 173.683 175.510 0.040 0.000 1.226 278 N CA -0.943 52.116 53.050 0.014 0.000 0.906 278 N CB 1.413 39.900 38.487 -0.002 0.000 1.060 278 N HN 0.491 nan 8.380 nan 0.000 0.468 279 P HA -0.246 nan 4.420 nan 0.000 0.219 279 P C 1.306 178.693 177.300 0.146 0.000 1.158 279 P CA 1.645 64.802 63.100 0.096 0.000 0.895 279 P CB 0.109 31.832 31.700 0.038 0.000 0.792 280 R N -0.193 120.344 120.500 0.063 0.000 2.080 280 R HA -0.184 4.156 4.340 0.000 0.000 0.236 280 R C 1.867 178.201 176.300 0.056 0.000 1.137 280 R CA 2.188 58.316 56.100 0.047 0.000 0.943 280 R CB -0.858 29.442 30.300 -0.000 0.000 0.846 280 R HN 0.132 nan 8.270 nan 0.000 0.431 281 D N -0.031 120.365 120.400 -0.007 0.000 2.104 281 D HA -0.269 4.371 4.640 0.000 0.000 0.194 281 D C 1.631 177.917 176.300 -0.022 0.000 0.994 281 D CA 1.377 55.312 54.000 -0.107 0.000 0.830 281 D CB -0.647 39.991 40.800 -0.270 0.000 0.959 281 D HN 0.499 nan 8.370 nan 0.000 0.452 282 W N 1.740 122.982 121.300 -0.096 0.000 2.321 282 W HA -0.285 4.375 4.660 0.000 0.000 0.306 282 W C 2.148 178.622 176.519 -0.076 0.000 1.217 282 W CA 1.637 58.928 57.345 -0.091 0.000 1.257 282 W CB -0.547 28.867 29.460 -0.078 0.000 1.145 282 W HN 0.143 nan 8.180 nan 0.000 0.509 283 H N 0.843 119.802 119.070 -0.185 0.000 2.267 283 H HA -0.176 4.380 4.556 0.000 0.000 0.297 283 H C 2.211 177.358 175.328 -0.301 0.000 1.080 283 H CA 2.725 58.620 56.048 -0.256 0.000 1.278 283 H CB -0.892 28.840 29.762 -0.052 0.000 1.365 283 H HN -0.018 nan 8.280 nan 0.000 0.489 284 N N 0.009 118.609 118.700 -0.165 0.000 2.258 284 N HA -0.146 4.594 4.740 0.000 0.000 0.187 284 N C 1.955 177.309 175.510 -0.259 0.000 1.012 284 N CA 1.523 54.456 53.050 -0.196 0.000 0.870 284 N CB -0.008 38.429 38.487 -0.083 0.000 0.977 284 N HN 0.462 nan 8.380 nan 0.000 0.434 285 I N 0.763 121.142 120.570 -0.319 0.000 2.235 285 I HA -0.127 4.043 4.170 0.000 0.000 0.241 285 I C 2.231 178.030 176.117 -0.530 0.000 1.085 285 I CA 0.581 61.691 61.300 -0.317 0.000 1.378 285 I CB -0.336 37.509 38.000 -0.258 0.000 1.076 285 I HN -0.026 nan 8.210 nan 0.000 0.415 286 A N 0.649 122.898 122.820 -0.952 0.000 2.234 286 A HA -0.056 4.264 4.320 0.000 0.000 0.216 286 A C 1.882 179.100 177.584 -0.610 0.000 1.167 286 A CA 1.128 52.474 52.037 -1.153 0.000 0.698 286 A CB -0.702 17.493 19.000 -1.342 0.000 0.779 286 A HN 0.473 nan 8.150 nan 0.000 0.475 287 L N -0.284 120.625 121.223 -0.522 0.000 2.872 287 L HA 0.286 4.626 4.340 0.000 0.000 0.245 287 L C -0.183 176.556 176.870 -0.219 0.000 1.211 287 L CA -0.441 54.101 54.840 -0.497 0.000 1.013 287 L CB -0.107 41.605 42.059 -0.579 0.000 1.326 287 L HN 0.238 nan 8.230 nan 0.000 0.525 288 L N 1.187 122.370 121.223 -0.066 0.000 2.461 288 L HA 0.134 4.474 4.340 0.000 0.000 0.272 288 L C 0.103 177.062 176.870 0.149 0.000 1.197 288 L CA 0.483 55.356 54.840 0.054 0.000 0.836 288 L CB 0.477 42.590 42.059 0.091 0.000 1.105 288 L HN 0.200 nan 8.230 nan 0.000 0.477 289 K N 1.014 121.494 120.400 0.133 0.000 2.375 289 K HA 0.384 4.704 4.320 0.000 0.000 0.249 289 K C -1.250 175.382 176.600 0.054 0.000 0.942 289 K CA -1.060 55.303 56.287 0.127 0.000 0.806 289 K CB 1.702 34.270 32.500 0.114 0.000 1.227 289 K HN 0.482 nan 8.250 nan 0.000 0.430 290 D N 0.168 120.582 120.400 0.023 0.000 2.377 290 D HA -0.015 4.625 4.640 0.000 0.000 0.245 290 D C 0.521 176.820 176.300 -0.003 0.000 1.196 290 D CA -0.530 53.473 54.000 0.005 0.000 0.962 290 D CB 0.453 41.246 40.800 -0.012 0.000 1.127 290 D HN 0.347 nan 8.370 nan 0.000 0.471 291 N N -0.375 118.323 118.700 -0.002 0.000 2.513 291 N HA -0.179 4.561 4.740 0.000 0.000 0.187 291 N C 1.133 176.633 175.510 -0.016 0.000 1.056 291 N CA 0.559 53.606 53.050 -0.005 0.000 0.907 291 N CB 0.087 38.573 38.487 -0.001 0.000 0.954 291 N HN 0.619 nan 8.380 nan 0.000 0.445 292 E N -0.998 119.188 120.200 -0.025 0.000 2.033 292 E HA -0.026 4.324 4.350 0.000 0.000 0.189 292 E C 1.211 177.779 176.600 -0.053 0.000 0.979 292 E CA 1.235 57.613 56.400 -0.036 0.000 0.802 292 E CB 0.186 29.863 29.700 -0.039 0.000 0.763 292 E HN 0.348 nan 8.360 nan 0.000 0.449 293 G N -0.254 108.505 108.800 -0.068 0.000 3.675 293 G HA2 -0.108 3.852 3.960 0.000 0.000 0.206 293 G HA3 -0.108 3.852 3.960 0.000 0.000 0.206 293 G C -0.090 174.698 174.900 -0.187 0.000 1.086 293 G CA -0.445 44.589 45.100 -0.111 0.000 0.894 293 G HN -0.021 nan 8.290 nan 0.000 0.412 294 R N 0.527 120.931 120.500 -0.161 0.000 2.758 294 R HA 0.152 4.492 4.340 0.000 0.000 0.263 294 R C -0.366 175.868 176.300 -0.111 0.000 1.010 294 R CA 0.144 56.133 56.100 -0.185 0.000 1.114 294 R CB -0.212 30.029 30.300 -0.099 0.000 0.985 294 R HN 0.459 nan 8.270 nan 0.000 0.439 295 Y N 2.135 122.410 120.300 -0.041 0.000 2.319 295 Y HA -0.019 4.531 4.550 0.000 0.000 0.328 295 Y C 1.956 177.831 175.900 -0.041 0.000 1.133 295 Y CA -0.940 57.141 58.100 -0.032 0.000 1.265 295 Y CB 0.716 39.156 38.460 -0.033 0.000 1.218 295 Y HN 0.347 nan 8.280 nan 0.000 0.508 296 I N 1.931 122.595 120.570 0.156 0.000 2.179 296 I HA -0.280 3.890 4.170 0.000 0.000 0.242 296 I C 0.720 176.685 176.117 -0.253 0.000 1.088 296 I CA 1.510 62.763 61.300 -0.080 0.000 1.357 296 I CB -0.678 37.261 38.000 -0.102 0.000 1.051 296 I HN 0.481 nan 8.210 nan 0.000 0.409 297 F N 1.539 121.457 119.950 -0.054 0.000 2.611 297 F HA 0.562 5.089 4.527 0.000 0.000 0.321 297 F C 1.071 176.866 175.800 -0.009 0.000 1.208 297 F CA -0.448 57.516 58.000 -0.060 0.000 1.249 297 F CB -0.305 38.629 39.000 -0.110 0.000 1.514 297 F HN 0.175 nan 8.300 nan 0.000 0.561 298 G N 0.323 109.186 108.800 0.105 0.000 2.764 298 G HA2 0.089 4.049 3.960 0.000 0.000 0.686 298 G HA3 0.089 4.049 3.960 0.000 0.000 0.686 298 G C 0.348 175.341 174.900 0.155 0.000 1.258 298 G CA -0.773 44.389 45.100 0.104 0.000 0.846 298 G HN 0.865 nan 8.290 nan 0.000 0.596 299 G N 1.508 110.382 108.800 0.124 0.000 2.684 299 G HA2 0.523 4.484 3.960 0.000 0.000 0.255 299 G HA3 0.523 4.484 3.960 0.000 0.000 0.255 299 G C -0.416 174.578 174.900 0.158 0.000 1.219 299 G CA -0.144 45.050 45.100 0.158 0.000 0.901 299 G HN 0.592 nan 8.290 nan 0.000 0.548 300 P HA -0.157 nan 4.420 nan 0.000 0.219 300 P C 1.746 179.061 177.300 0.025 0.000 1.144 300 P CA 0.940 64.092 63.100 0.087 0.000 0.806 300 P CB 0.219 31.972 31.700 0.088 0.000 0.771 301 Q N -0.490 119.331 119.800 0.036 0.000 2.062 301 Q HA -0.106 4.234 4.340 0.000 0.000 0.209 301 Q C 0.694 176.715 176.000 0.036 0.000 0.996 301 Q CA 1.811 57.632 55.803 0.029 0.000 0.859 301 Q CB -0.624 28.132 28.738 0.030 0.000 0.920 301 Q HN 0.229 nan 8.270 nan 0.000 0.415 302 A N -1.667 121.184 122.820 0.052 0.000 2.515 302 A HA 0.503 4.823 4.320 0.000 0.000 0.298 302 A C -1.421 176.244 177.584 0.136 0.000 1.059 302 A CA -0.740 51.349 52.037 0.087 0.000 0.698 302 A CB 0.620 19.675 19.000 0.091 0.000 1.289 302 A HN 0.278 nan 8.150 nan 0.000 0.404 303 F N 1.615 121.582 119.950 0.027 0.000 2.484 303 F HA 0.303 4.830 4.527 0.000 0.000 0.360 303 F C 1.452 177.277 175.800 0.042 0.000 1.101 303 F CA 0.325 58.337 58.000 0.019 0.000 1.251 303 F CB 0.978 39.994 39.000 0.027 0.000 1.132 303 F HN 0.676 nan 8.300 nan 0.000 0.570 304 T N 3.838 118.701 114.554 0.515 0.000 2.856 304 T HA 0.096 4.446 4.350 0.000 0.000 0.306 304 T C 0.123 174.936 174.700 0.188 0.000 1.062 304 T CA -0.584 61.691 62.100 0.292 0.000 1.083 304 T CB 0.493 69.545 68.868 0.306 0.000 0.984 304 T HN 0.612 nan 8.240 nan 0.000 0.542 305 S N 2.906 118.707 115.700 0.168 0.000 2.603 305 S HA 0.217 4.687 4.470 0.000 0.000 0.268 305 S C 0.806 175.514 174.600 0.179 0.000 1.317 305 S CA -0.838 57.430 58.200 0.114 0.000 1.012 305 S CB 0.395 63.647 63.200 0.086 0.000 0.926 305 S HN 0.731 nan 8.310 nan 0.000 0.539 306 N N 1.944 120.681 118.700 0.062 0.000 3.115 306 N HA 0.141 4.881 4.740 0.000 0.000 0.305 306 N C -0.905 174.582 175.510 -0.038 0.000 1.305 306 N CA 0.344 53.352 53.050 -0.070 0.000 1.154 306 N CB -0.344 37.955 38.487 -0.314 0.000 1.454 306 N HN 0.363 nan 8.380 nan 0.000 0.551 307 I N 0.912 121.558 120.570 0.126 0.000 2.465 307 I HA 0.404 4.574 4.170 0.000 0.000 0.291 307 I C -0.106 176.140 176.117 0.214 0.000 1.014 307 I CA -0.410 60.962 61.300 0.121 0.000 1.093 307 I CB 1.923 39.980 38.000 0.095 0.000 1.267 307 I HN -0.007 nan 8.210 nan 0.000 0.431 308 M N 5.963 125.684 119.600 0.202 0.000 2.224 308 M HA 0.261 4.741 4.480 0.000 0.000 0.281 308 M C -1.464 174.994 176.300 0.264 0.000 1.025 308 M CA -0.135 55.293 55.300 0.213 0.000 0.954 308 M CB 1.419 34.241 32.600 0.370 0.000 1.639 308 M HN 0.608 nan 8.290 nan 0.000 0.461 309 W N 3.117 124.510 121.300 0.155 0.000 5.121 309 W HA -0.178 4.482 4.660 0.000 0.000 0.372 309 W C 1.100 177.675 176.519 0.092 0.000 1.394 309 W CA 1.117 58.525 57.345 0.105 0.000 0.885 309 W CB -2.228 27.294 29.460 0.104 0.000 2.520 309 W HN 1.162 nan 8.180 nan 0.000 1.455 310 G N -0.651 108.271 108.800 0.203 0.000 2.179 310 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 310 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 310 G C -0.121 174.872 174.900 0.155 0.000 1.010 310 G CA 0.221 45.413 45.100 0.154 0.000 0.736 310 G HN 0.481 nan 8.290 nan 0.000 0.513 311 L N -0.447 120.884 121.223 0.180 0.000 2.381 311 L HA 0.469 4.809 4.340 0.000 0.000 0.268 311 L C -2.288 174.642 176.870 0.102 0.000 0.997 311 L CA -2.540 52.391 54.840 0.152 0.000 0.818 311 L CB 2.450 44.627 42.059 0.197 0.000 1.310 311 L HN -0.182 nan 8.230 nan 0.000 0.416 312 P HA 0.078 nan 4.420 nan 0.000 0.269 312 P C -1.042 176.216 177.300 -0.069 0.000 1.209 312 P CA -0.114 62.974 63.100 -0.020 0.000 0.776 312 P CB 0.797 32.478 31.700 -0.032 0.000 0.876 313 V N 3.805 123.610 119.914 -0.182 0.000 2.540 313 V HA 0.366 4.486 4.120 0.000 0.000 0.302 313 V C -0.148 175.699 176.094 -0.411 0.000 1.035 313 V CA -0.557 61.543 62.300 -0.333 0.000 0.873 313 V CB 2.254 33.697 31.823 -0.634 0.000 0.992 313 V HN 0.173 nan 8.190 nan 0.000 0.428 314 V N 6.073 125.770 119.914 -0.363 0.000 2.357 314 V HA 0.371 4.491 4.120 0.000 0.000 0.281 314 V C -2.703 173.207 176.094 -0.306 0.000 1.015 314 V CA -1.609 60.496 62.300 -0.326 0.000 0.827 314 V CB 1.670 33.338 31.823 -0.259 0.000 1.018 314 V HN 0.753 nan 8.190 nan 0.000 0.432 315 P HA 0.444 nan 4.420 nan 0.000 0.288 315 P C -0.420 176.790 177.300 -0.150 0.000 1.363 315 P CA 0.047 62.996 63.100 -0.252 0.000 0.837 315 P CB 0.785 32.282 31.700 -0.337 0.000 0.981 316 T N 2.750 117.243 114.554 -0.102 0.000 2.861 316 T HA 0.236 4.586 4.350 0.000 0.000 0.287 316 T C 1.109 175.784 174.700 -0.043 0.000 1.003 316 T CA -0.784 61.273 62.100 -0.073 0.000 0.977 316 T CB 1.919 70.738 68.868 -0.081 0.000 0.996 316 T HN 0.177 nan 8.240 nan 0.000 0.448 317 K N 1.367 121.749 120.400 -0.031 0.000 2.281 317 K HA -0.092 4.228 4.320 0.000 0.000 0.203 317 K C 2.333 178.921 176.600 -0.021 0.000 1.046 317 K CA 0.991 57.267 56.287 -0.019 0.000 0.938 317 K CB -0.170 32.322 32.500 -0.013 0.000 0.737 317 K HN 0.648 nan 8.250 nan 0.000 0.458 318 A N 1.456 124.259 122.820 -0.029 0.000 1.883 318 A HA -0.196 4.124 4.320 0.000 0.000 0.217 318 A C 1.411 178.985 177.584 -0.017 0.000 1.186 318 A CA 1.022 53.042 52.037 -0.029 0.000 0.624 318 A CB -0.337 18.640 19.000 -0.038 0.000 0.822 318 A HN 0.272 nan 8.150 nan 0.000 0.444 319 Q N 0.346 120.138 119.800 -0.013 0.000 2.286 319 Q HA 0.501 4.841 4.340 0.000 0.000 0.267 319 Q C 0.020 176.026 176.000 0.010 0.000 1.028 319 Q CA 0.464 56.270 55.803 0.005 0.000 0.901 319 Q CB 0.467 29.215 28.738 0.017 0.000 1.183 319 Q HN 0.542 nan 8.270 nan 0.000 0.392 320 A N 3.681 126.510 122.820 0.015 0.000 2.386 320 A HA 0.559 4.879 4.320 0.000 0.000 0.246 320 A C -0.087 177.512 177.584 0.024 0.000 1.089 320 A CA 0.085 52.132 52.037 0.015 0.000 0.790 320 A CB -0.125 18.885 19.000 0.016 0.000 1.042 320 A HN 0.994 nan 8.150 nan 0.000 0.497 321 A N -0.249 122.580 122.820 0.015 0.000 2.462 321 A HA 0.496 4.816 4.320 0.000 0.000 0.243 321 A C 1.477 179.080 177.584 0.031 0.000 1.076 321 A CA 0.586 52.626 52.037 0.004 0.000 0.773 321 A CB -0.822 18.176 19.000 -0.003 0.000 1.010 321 A HN 2.765 nan 8.150 nan 0.000 0.493 322 G N 1.741 110.541 108.800 0.000 0.000 2.221 322 G HA2 -0.119 3.841 3.960 0.000 0.000 0.265 322 G HA3 -0.119 3.841 3.960 0.000 0.000 0.265 322 G C 0.183 175.271 174.900 0.313 0.000 1.041 322 G CA 0.614 45.788 45.100 0.123 0.000 0.807 322 G HN 1.410 nan 8.290 nan 0.000 0.502 323 T N -0.236 114.479 114.554 0.268 0.000 2.916 323 T HA 0.667 5.017 4.350 0.000 0.000 0.298 323 T C -0.522 174.377 174.700 0.331 0.000 1.031 323 T CA -0.148 62.089 62.100 0.228 0.000 0.993 323 T CB 1.840 70.753 68.868 0.075 0.000 1.045 323 T HN 1.020 nan 8.240 nan 0.000 0.454 324 F N -0.652 119.415 119.950 0.196 0.000 2.603 324 F HA 0.931 5.458 4.527 0.000 0.000 0.317 324 F C -0.603 175.272 175.800 0.125 0.000 1.066 324 F CA -1.007 57.100 58.000 0.177 0.000 0.941 324 F CB 1.495 40.652 39.000 0.261 0.000 1.291 324 F HN 0.405 nan 8.300 nan 0.000 0.472 325 T N 1.617 116.355 114.554 0.307 0.000 2.952 325 T HA 0.694 5.044 4.350 0.000 0.000 0.305 325 T C -1.407 173.531 174.700 0.396 0.000 1.064 325 T CA -0.660 61.594 62.100 0.256 0.000 1.008 325 T CB 1.960 70.969 68.868 0.234 0.000 1.078 325 T HN 0.665 nan 8.240 nan 0.000 0.459 326 V N 0.980 121.108 119.914 0.356 0.000 3.049 326 V HA 1.029 5.149 4.120 0.000 0.000 0.309 326 V C 0.309 176.433 176.094 0.051 0.000 1.148 326 V CA -0.347 62.163 62.300 0.350 0.000 0.990 326 V CB 2.014 33.991 31.823 0.257 0.000 1.039 326 V HN 1.337 nan 8.190 nan 0.000 0.430 327 G N 1.427 110.213 108.800 -0.023 0.000 2.327 327 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 327 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 327 G C -0.272 174.447 174.900 -0.300 0.000 1.290 327 G CA -0.048 44.807 45.100 -0.409 0.000 0.857 327 G HN 1.248 nan 8.290 nan 0.000 0.520 328 G N -0.289 108.323 108.800 -0.315 0.000 4.403 328 G HA2 0.492 4.452 3.960 0.000 0.000 0.297 328 G HA3 0.492 4.452 3.960 0.000 0.000 0.297 328 G C 0.794 175.643 174.900 -0.085 0.000 1.325 328 G CA -0.183 44.875 45.100 -0.070 0.000 1.378 328 G HN 0.436 nan 8.290 nan 0.000 0.595 329 F N 1.122 121.061 119.950 -0.017 0.000 2.225 329 F HA -0.189 4.338 4.527 0.000 0.000 0.302 329 F C 2.376 178.149 175.800 -0.044 0.000 1.068 329 F CA 1.259 59.238 58.000 -0.034 0.000 1.327 329 F CB -0.013 38.969 39.000 -0.029 0.000 1.043 329 F HN 0.447 nan 8.300 nan 0.000 0.506 330 D N 0.415 120.914 120.400 0.164 0.000 2.352 330 D HA -0.120 4.520 4.640 0.000 0.000 0.232 330 D C 1.322 177.649 176.300 0.044 0.000 1.055 330 D CA 1.196 55.243 54.000 0.079 0.000 0.891 330 D CB -0.370 40.474 40.800 0.074 0.000 0.897 330 D HN 0.592 nan 8.370 nan 0.000 0.529 331 M N -4.117 115.501 119.600 0.031 0.000 1.783 331 M HA 0.364 4.844 4.480 0.000 0.000 0.369 331 M C 1.526 177.834 176.300 0.013 0.000 0.815 331 M CA 0.114 55.437 55.300 0.039 0.000 1.173 331 M CB 0.468 33.099 32.600 0.053 0.000 2.339 331 M HN -0.122 nan 8.290 nan 0.000 0.836 332 A N 1.519 124.290 122.820 -0.082 0.000 1.933 332 A HA 0.274 4.594 4.320 0.000 0.000 0.218 332 A C 1.003 178.502 177.584 -0.141 0.000 1.175 332 A CA 1.643 53.581 52.037 -0.165 0.000 0.628 332 A CB -0.240 18.589 19.000 -0.285 0.000 0.814 332 A HN 0.543 nan 8.150 nan 0.000 0.444 333 S N -2.150 113.446 115.700 -0.172 0.000 2.556 333 S HA 0.563 5.033 4.470 0.000 0.000 0.271 333 S C -0.919 173.468 174.600 -0.355 0.000 1.135 333 S CA -0.618 57.361 58.200 -0.369 0.000 0.858 333 S CB 1.777 64.811 63.200 -0.277 0.000 1.114 333 S HN 0.484 nan 8.310 nan 0.000 0.468 334 Q N 1.530 121.013 119.800 -0.530 0.000 2.323 334 Q HA 0.631 4.971 4.340 0.000 0.000 0.271 334 Q C -1.822 173.867 176.000 -0.518 0.000 1.048 334 Q CA -0.607 54.916 55.803 -0.466 0.000 0.792 334 Q CB 1.572 30.055 28.738 -0.425 0.000 1.280 334 Q HN 0.518 nan 8.270 nan 0.000 0.441 335 V N 3.918 123.549 119.914 -0.470 0.000 2.432 335 V HA 0.340 4.460 4.120 0.000 0.000 0.275 335 V C -0.955 174.889 176.094 -0.416 0.000 1.043 335 V CA -0.289 61.824 62.300 -0.312 0.000 0.925 335 V CB 0.359 32.074 31.823 -0.180 0.000 0.985 335 V HN 0.671 nan 8.190 nan 0.000 0.466 336 W N 2.746 124.027 121.300 -0.032 0.000 2.429 336 W HA 0.497 5.157 4.660 0.000 0.000 0.314 336 W C -0.009 176.505 176.519 -0.008 0.000 1.062 336 W CA -0.643 56.699 57.345 -0.005 0.000 1.211 336 W CB 0.829 30.297 29.460 0.013 0.000 1.305 336 W HN 0.448 nan 8.180 nan 0.000 0.476 337 D N 2.534 123.043 120.400 0.183 0.000 2.198 337 D HA 0.165 4.805 4.640 0.000 0.000 0.245 337 D C 0.911 177.281 176.300 0.117 0.000 1.079 337 D CA -0.348 53.718 54.000 0.109 0.000 0.854 337 D CB 2.313 43.145 40.800 0.054 0.000 1.148 337 D HN 0.323 nan 8.370 nan 0.000 0.456 338 R N 2.248 122.799 120.500 0.085 0.000 2.119 338 R HA 0.186 4.526 4.340 0.000 0.000 0.202 338 R C -0.046 176.281 176.300 0.045 0.000 1.114 338 R CA 0.635 56.774 56.100 0.065 0.000 1.089 338 R CB 0.147 30.477 30.300 0.050 0.000 1.000 338 R HN 0.362 nan 8.270 nan 0.000 0.487 339 M N 1.972 121.595 119.600 0.038 0.000 2.053 339 M HA 0.376 4.856 4.480 0.000 0.000 0.297 339 M C -1.760 174.555 176.300 0.026 0.000 0.921 339 M CA -0.710 54.608 55.300 0.029 0.000 0.918 339 M CB 1.675 34.290 32.600 0.025 0.000 1.499 339 M HN 0.062 nan 8.290 nan 0.000 0.422 340 D N 3.354 123.769 120.400 0.024 0.000 2.399 340 D HA 0.223 4.863 4.640 0.000 0.000 0.241 340 D C -0.132 176.180 176.300 0.019 0.000 1.133 340 D CA 0.350 54.362 54.000 0.019 0.000 0.890 340 D CB 1.015 41.825 40.800 0.017 0.000 1.201 340 D HN 0.835 nan 8.370 nan 0.000 0.432 341 A N 2.236 125.065 122.820 0.016 0.000 2.553 341 A HA 0.296 4.616 4.320 0.000 0.000 0.258 341 A C 0.679 178.278 177.584 0.025 0.000 1.069 341 A CA 0.193 52.242 52.037 0.021 0.000 0.767 341 A CB -0.467 18.544 19.000 0.017 0.000 0.997 341 A HN 0.527 nan 8.150 nan 0.000 0.512 342 T N -0.621 113.951 114.554 0.030 0.000 2.926 342 T HA 0.729 5.079 4.350 0.000 0.000 0.289 342 T C -0.566 174.156 174.700 0.037 0.000 1.054 342 T CA -0.823 61.295 62.100 0.029 0.000 1.015 342 T CB 1.679 70.561 68.868 0.024 0.000 1.167 342 T HN 0.671 nan 8.240 nan 0.000 0.526 343 V N 1.041 120.974 119.914 0.031 0.000 2.577 343 V HA 0.598 4.718 4.120 0.000 0.000 0.303 343 V C -0.643 175.467 176.094 0.027 0.000 1.042 343 V CA -0.712 61.609 62.300 0.034 0.000 0.872 343 V CB 1.540 33.381 31.823 0.031 0.000 0.998 343 V HN 1.013 nan 8.190 nan 0.000 0.423 344 E N 2.354 122.571 120.200 0.028 0.000 2.367 344 E HA 0.804 5.154 4.350 0.000 0.000 0.273 344 E C -1.470 175.141 176.600 0.018 0.000 0.903 344 E CA -0.859 55.552 56.400 0.018 0.000 0.764 344 E CB 3.132 32.839 29.700 0.011 0.000 1.252 344 E HN 0.605 nan 8.360 nan 0.000 0.446 345 V N -1.533 118.387 119.914 0.010 0.000 2.925 345 V HA 0.812 4.932 4.120 0.000 0.000 0.311 345 V C -0.793 175.298 176.094 -0.005 0.000 1.104 345 V CA -0.647 61.659 62.300 0.010 0.000 0.954 345 V CB 1.889 33.723 31.823 0.018 0.000 1.022 345 V HN 0.545 nan 8.190 nan 0.000 0.427 346 S N 2.398 118.091 115.700 -0.011 0.000 2.647 346 S HA 0.549 5.019 4.470 0.000 0.000 0.300 346 S C 0.583 175.173 174.600 -0.017 0.000 1.129 346 S CA -0.771 57.413 58.200 -0.027 0.000 1.029 346 S CB 1.682 64.854 63.200 -0.046 0.000 1.007 346 S HN 0.885 nan 8.310 nan 0.000 0.484 347 R N 2.886 123.373 120.500 -0.022 0.000 2.210 347 R HA 0.163 4.503 4.340 0.000 0.000 0.203 347 R C 0.899 177.191 176.300 -0.013 0.000 1.010 347 R CA 0.603 56.704 56.100 0.002 0.000 1.008 347 R CB 0.152 30.452 30.300 -0.000 0.000 0.923 347 R HN 0.618 nan 8.270 nan 0.000 0.469 348 E N 1.208 121.358 120.200 -0.083 0.000 2.474 348 E HA -0.037 4.313 4.350 0.000 0.000 0.195 348 E C -0.430 176.139 176.600 -0.051 0.000 1.039 348 E CA -0.221 56.102 56.400 -0.129 0.000 0.881 348 E CB 0.162 29.734 29.700 -0.212 0.000 0.970 348 E HN 0.166 nan 8.360 nan 0.000 0.486 349 D N 2.131 122.506 120.400 -0.041 0.000 2.502 349 D HA -0.115 4.525 4.640 0.000 0.000 0.249 349 D C 0.916 177.199 176.300 -0.028 0.000 1.188 349 D CA 0.448 54.416 54.000 -0.053 0.000 0.890 349 D CB 0.342 41.091 40.800 -0.084 0.000 1.140 349 D HN 0.186 nan 8.370 nan 0.000 0.505 350 R N 2.801 123.283 120.500 -0.029 0.000 3.546 350 R HA -0.384 3.956 4.340 0.000 0.000 0.564 350 R C 0.824 177.143 176.300 0.032 0.000 0.241 350 R CA 1.673 57.767 56.100 -0.010 0.000 1.740 350 R CB -1.519 28.757 30.300 -0.040 0.000 0.853 350 R HN 0.420 nan 8.270 nan 0.000 0.621 351 D N 0.691 121.103 120.400 0.020 0.000 2.104 351 D HA -0.095 4.545 4.640 0.000 0.000 0.194 351 D C 1.689 178.028 176.300 0.066 0.000 0.994 351 D CA 1.673 55.695 54.000 0.038 0.000 0.830 351 D CB -0.787 40.027 40.800 0.024 0.000 0.959 351 D HN 0.474 nan 8.370 nan 0.000 0.452 352 N N -0.184 118.553 118.700 0.061 0.000 2.231 352 N HA -0.277 4.463 4.740 0.000 0.000 0.199 352 N C 1.813 177.418 175.510 0.158 0.000 0.965 352 N CA 1.326 54.428 53.050 0.087 0.000 0.919 352 N CB -0.475 38.051 38.487 0.064 0.000 1.067 352 N HN 0.235 nan 8.380 nan 0.000 0.583 353 F N 1.190 121.134 119.950 -0.009 0.000 2.051 353 F HA -0.203 4.324 4.527 0.000 0.000 0.296 353 F C 2.565 178.364 175.800 -0.002 0.000 1.122 353 F CA 1.033 59.030 58.000 -0.006 0.000 1.201 353 F CB -0.358 38.637 39.000 -0.009 0.000 0.978 353 F HN -0.138 nan 8.300 nan 0.000 0.472 354 V N 0.799 120.666 119.914 -0.079 0.000 2.427 354 V HA -0.263 3.857 4.120 0.000 0.000 0.248 354 V C 1.887 177.916 176.094 -0.108 0.000 1.051 354 V CA 2.024 64.211 62.300 -0.190 0.000 1.048 354 V CB -0.441 31.323 31.823 -0.097 0.000 0.666 354 V HN 0.321 nan 8.190 nan 0.000 0.456 355 K N 0.716 121.097 120.400 -0.032 0.000 2.459 355 K HA 0.043 4.363 4.320 0.000 0.000 0.193 355 K C 0.629 177.226 176.600 -0.005 0.000 1.030 355 K CA 0.615 56.895 56.287 -0.012 0.000 1.026 355 K CB -0.331 32.178 32.500 0.015 0.000 0.809 355 K HN 0.792 nan 8.250 nan 0.000 0.504 356 N N 1.234 119.932 118.700 -0.004 0.000 2.642 356 N HA -0.208 4.532 4.740 0.000 0.000 0.269 356 N C -0.628 174.908 175.510 0.042 0.000 1.073 356 N CA 0.275 53.339 53.050 0.022 0.000 0.748 356 N CB -0.318 38.159 38.487 -0.015 0.000 0.894 356 N HN 0.042 nan 8.380 nan 0.000 0.548 357 M N 0.573 120.211 119.600 0.064 0.000 2.708 357 M HA 0.673 5.153 4.480 0.000 0.000 0.280 357 M C -0.563 175.780 176.300 0.071 0.000 1.095 357 M CA -0.593 54.745 55.300 0.064 0.000 0.822 357 M CB 0.576 33.215 32.600 0.065 0.000 1.698 357 M HN 0.321 nan 8.290 nan 0.000 0.475 358 L N -0.138 121.126 121.223 0.069 0.000 2.643 358 L HA 0.492 4.832 4.340 0.000 0.000 0.257 358 L C -1.532 175.382 176.870 0.073 0.000 0.922 358 L CA 0.180 55.057 54.840 0.062 0.000 0.909 358 L CB 1.894 43.986 42.059 0.056 0.000 1.424 358 L HN 0.677 nan 8.230 nan 0.000 0.422 359 T N 5.654 120.242 114.554 0.057 0.000 2.797 359 T HA 0.695 5.045 4.350 0.000 0.000 0.279 359 T C -0.263 174.481 174.700 0.075 0.000 0.991 359 T CA -0.142 62.008 62.100 0.083 0.000 0.979 359 T CB 0.905 69.773 68.868 0.001 0.000 0.943 359 T HN 0.435 nan 8.240 nan 0.000 0.444 360 I N 3.882 124.519 120.570 0.113 0.000 2.339 360 I HA 0.431 4.601 4.170 0.000 0.000 0.290 360 I C -0.727 175.457 176.117 0.112 0.000 0.994 360 I CA -0.898 60.451 61.300 0.081 0.000 1.191 360 I CB 1.451 39.482 38.000 0.052 0.000 1.343 360 I HN 0.291 nan 8.210 nan 0.000 0.458 361 L N 7.200 128.475 121.223 0.087 0.000 2.334 361 L HA 0.624 4.964 4.340 0.000 0.000 0.273 361 L C -0.996 175.933 176.870 0.099 0.000 1.013 361 L CA -0.198 54.709 54.840 0.113 0.000 0.816 361 L CB 1.786 43.890 42.059 0.074 0.000 1.278 361 L HN 0.760 nan 8.230 nan 0.000 0.431 362 C N 5.161 124.547 119.300 0.144 0.000 2.919 362 C HA 0.575 5.035 4.460 0.000 0.000 0.337 362 C C -0.512 174.565 174.990 0.145 0.000 1.039 362 C CA -0.431 58.671 59.018 0.140 0.000 1.373 362 C CB -0.199 27.646 27.740 0.175 0.000 1.843 362 C HN 0.973 nan 8.230 nan 0.000 0.493 363 E N 3.010 123.264 120.200 0.090 0.000 2.264 363 E HA 0.774 5.124 4.350 0.000 0.000 0.260 363 E C -0.933 175.691 176.600 0.040 0.000 0.961 363 E CA -0.598 55.841 56.400 0.066 0.000 0.834 363 E CB 2.068 31.802 29.700 0.056 0.000 1.230 363 E HN 0.633 nan 8.360 nan 0.000 0.412 364 E N 0.685 120.901 120.200 0.027 0.000 2.677 364 E HA 0.131 4.481 4.350 0.000 0.000 0.330 364 E C -1.448 175.161 176.600 0.015 0.000 0.933 364 E CA -0.455 55.955 56.400 0.017 0.000 0.797 364 E CB 1.331 31.034 29.700 0.005 0.000 1.326 364 E HN 0.453 nan 8.360 nan 0.000 0.404 365 R N 4.783 125.295 120.500 0.021 0.000 2.198 365 R HA 0.457 4.797 4.340 0.000 0.000 0.339 365 R C -0.322 175.997 176.300 0.031 0.000 1.020 365 R CA -0.218 55.896 56.100 0.023 0.000 0.864 365 R CB 0.620 30.935 30.300 0.025 0.000 1.105 365 R HN 0.440 nan 8.270 nan 0.000 0.463 366 L N 1.325 122.565 121.223 0.028 0.000 2.298 366 L HA 0.827 5.167 4.340 0.000 0.000 0.268 366 L C -0.292 176.610 176.870 0.052 0.000 1.010 366 L CA -1.083 53.780 54.840 0.038 0.000 0.812 366 L CB 1.933 44.001 42.059 0.016 0.000 1.331 366 L HN 0.586 nan 8.230 nan 0.000 0.450 367 A N 1.780 124.648 122.820 0.079 0.000 2.500 367 A HA 0.559 4.879 4.320 0.000 0.000 0.288 367 A C -1.733 175.922 177.584 0.118 0.000 1.045 367 A CA -0.335 51.759 52.037 0.096 0.000 0.830 367 A CB 1.223 20.294 19.000 0.118 0.000 1.337 367 A HN 0.426 nan 8.150 nan 0.000 0.400 368 L N 2.689 123.938 121.223 0.044 0.000 2.275 368 L HA 0.846 5.186 4.340 0.000 0.000 0.288 368 L C 0.229 177.050 176.870 -0.082 0.000 1.046 368 L CA -0.007 54.802 54.840 -0.052 0.000 0.805 368 L CB 1.243 43.236 42.059 -0.111 0.000 1.193 368 L HN 1.017 nan 8.230 nan 0.000 0.426 369 A N 4.225 126.961 122.820 -0.140 0.000 2.330 369 A HA 0.612 4.932 4.320 0.000 0.000 0.327 369 A C -0.922 176.377 177.584 -0.474 0.000 1.155 369 A CA -0.510 51.464 52.037 -0.106 0.000 0.803 369 A CB 0.479 19.559 19.000 0.133 0.000 1.208 369 A HN 0.782 nan 8.150 nan 0.000 0.477 370 H N 3.466 122.523 119.070 -0.022 0.000 2.645 370 H HA 0.198 4.754 4.556 0.000 0.000 0.257 370 H C -0.163 175.117 175.328 -0.079 0.000 1.269 370 H CA -0.162 55.828 56.048 -0.097 0.000 1.409 370 H CB 0.308 30.068 29.762 -0.003 0.000 1.434 370 H HN 0.757 nan 8.280 nan 0.000 0.505 371 Y N 1.620 121.853 120.300 -0.111 0.000 2.070 371 Y HA -0.107 4.443 4.550 0.000 0.000 0.279 371 Y C 1.220 176.987 175.900 -0.222 0.000 1.134 371 Y CA 1.005 58.904 58.100 -0.335 0.000 1.113 371 Y CB 0.020 38.318 38.460 -0.270 0.000 0.981 371 Y HN 0.119 nan 8.280 nan 0.000 0.487 372 R N 0.312 120.792 120.500 -0.034 0.000 2.312 372 R HA 0.234 4.574 4.340 0.000 0.000 0.310 372 R C -2.269 173.923 176.300 -0.181 0.000 1.064 372 R CA -1.502 54.502 56.100 -0.160 0.000 0.983 372 R CB 1.138 31.205 30.300 -0.388 0.000 1.139 372 R HN 0.083 nan 8.270 nan 0.000 0.536 373 P HA -0.077 nan 4.420 nan 0.000 0.217 373 P C 0.854 178.069 177.300 -0.142 0.000 1.151 373 P CA 1.036 64.061 63.100 -0.125 0.000 0.828 373 P CB 0.367 32.014 31.700 -0.089 0.000 0.788 374 T N -0.396 114.087 114.554 -0.119 0.000 2.869 374 T HA -0.154 4.196 4.350 0.000 0.000 0.270 374 T C 1.572 176.201 174.700 -0.119 0.000 1.082 374 T CA 1.502 63.553 62.100 -0.082 0.000 1.123 374 T CB -0.762 68.102 68.868 -0.006 0.000 0.856 374 T HN 0.101 nan 8.240 nan 0.000 0.499 375 A N 0.532 123.194 122.820 -0.262 0.000 2.411 375 A HA 0.508 4.828 4.320 0.000 0.000 0.251 375 A C 0.462 177.877 177.584 -0.282 0.000 1.317 375 A CA -0.204 51.648 52.037 -0.309 0.000 0.904 375 A CB -0.350 18.272 19.000 -0.630 0.000 0.993 375 A HN 0.518 nan 8.150 nan 0.000 0.504 376 I N -0.247 120.194 120.570 -0.215 0.000 2.686 376 I HA 0.504 4.674 4.170 0.000 0.000 0.295 376 I C -1.038 175.021 176.117 -0.097 0.000 1.114 376 I CA -0.705 60.467 61.300 -0.213 0.000 1.038 376 I CB 2.306 40.173 38.000 -0.223 0.000 1.238 376 I HN -0.005 nan 8.210 nan 0.000 0.420 377 I N 4.641 125.188 120.570 -0.038 0.000 2.647 377 I HA 0.476 4.646 4.170 0.000 0.000 0.295 377 I C -0.716 175.385 176.117 -0.027 0.000 1.078 377 I CA -0.671 60.639 61.300 0.016 0.000 1.048 377 I CB 2.446 40.518 38.000 0.119 0.000 1.239 377 I HN 0.471 nan 8.210 nan 0.000 0.421 378 K N 3.523 123.860 120.400 -0.106 0.000 2.427 378 K HA 0.833 5.153 4.320 0.000 0.000 0.252 378 K C -1.148 175.189 176.600 -0.439 0.000 0.931 378 K CA -0.450 55.671 56.287 -0.277 0.000 0.793 378 K CB 2.518 34.922 32.500 -0.160 0.000 1.211 378 K HN 0.881 nan 8.250 nan 0.000 0.426 379 G N 1.072 109.253 108.800 -1.030 0.000 2.695 379 G HA2 0.461 4.421 3.960 0.000 0.000 0.290 379 G HA3 0.461 4.421 3.960 0.000 0.000 0.290 379 G C -1.421 173.132 174.900 -0.578 0.000 1.410 379 G CA -0.499 44.080 45.100 -0.868 0.000 0.844 379 G HN 0.427 nan 8.290 nan 0.000 0.478 380 T N 0.708 115.236 114.554 -0.043 0.000 2.859 380 T HA 0.521 4.871 4.350 0.000 0.000 0.281 380 T C -0.791 174.096 174.700 0.311 0.000 1.005 380 T CA -0.115 62.086 62.100 0.168 0.000 1.025 380 T CB 1.219 70.157 68.868 0.117 0.000 0.977 380 T HN 0.234 nan 8.240 nan 0.000 0.458 381 F N 1.860 121.958 119.950 0.246 0.000 2.443 381 F HA 0.242 4.769 4.527 0.000 0.000 0.353 381 F C 1.212 177.087 175.800 0.125 0.000 1.101 381 F CA -0.218 57.896 58.000 0.191 0.000 1.226 381 F CB 0.834 39.921 39.000 0.146 0.000 1.140 381 F HN 0.400 nan 8.300 nan 0.000 0.557 382 S N 2.808 118.625 115.700 0.195 0.000 2.701 382 S HA 0.214 4.684 4.470 0.000 0.000 0.317 382 S C 0.037 174.741 174.600 0.173 0.000 1.149 382 S CA -0.740 57.550 58.200 0.150 0.000 1.052 382 S CB -0.301 62.955 63.200 0.093 0.000 1.257 382 S HN 0.644 nan 8.310 nan 0.000 0.532 383 S N 0.000 115.796 115.700 0.161 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.277 58.200 0.128 0.000 1.107 383 S CB 0.000 63.270 63.200 0.116 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517