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 3gls_1_F DATA FIRST_RESID 123 DATA SEQUENCE LSLQDVAELI RARACQRVVV MVGAGISTPS GIPDFRSPGS GLYSNLQQYD DATA SEQUENCE LPYPEAIFEL PFFFHNPKPF FTLAKELYPG NYKPNVTHYF LRLLHDKGLL DATA SEQUENCE LRLYTQNIDG LERVSGIPAS KLVEAHGTFA SATCTVCQRP FPGEDIRADV DATA SEQUENCE MADRVPRCPV CTGVVKPDIV FFGEPLPQRF LLHVVDFPMA DLLLILGTSL DATA SEQUENCE EVEPFASLTE AVRSSVPRLL INRDLVGPLA WHPRSRDVAQ LGDVVHGVES DATA SEQUENCE LVELLGWTEE MRDLVQRETG KL 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 123 L HA 0.000 nan 4.340 nan 0.000 0.249 123 L C 0.000 176.866 176.870 -0.006 0.000 1.165 123 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 123 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 124 S N -1.076 114.619 115.700 -0.009 0.000 2.611 124 S HA 0.417 4.887 4.470 0.000 0.000 0.268 124 S C -0.169 174.419 174.600 -0.019 0.000 1.156 124 S CA -0.594 57.598 58.200 -0.014 0.000 0.817 124 S CB 1.695 64.886 63.200 -0.016 0.000 1.122 124 S HN 0.555 nan 8.310 nan 0.000 0.466 125 L N 1.685 122.892 121.223 -0.026 0.000 2.013 125 L HA -0.069 4.272 4.340 0.000 0.000 0.212 125 L C 2.821 179.662 176.870 -0.048 0.000 1.073 125 L CA 2.707 57.524 54.840 -0.038 0.000 0.753 125 L CB -1.121 40.911 42.059 -0.045 0.000 0.890 125 L HN 1.005 nan 8.230 nan 0.000 0.432 126 Q N -0.989 118.784 119.800 -0.044 0.000 2.061 126 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 126 Q C 1.815 177.790 176.000 -0.040 0.000 0.984 126 Q CA 2.089 57.863 55.803 -0.048 0.000 0.846 126 Q CB -0.141 28.575 28.738 -0.038 0.000 0.902 126 Q HN 0.582 nan 8.270 nan 0.000 0.421 127 D N -0.187 120.196 120.400 -0.028 0.000 2.106 127 D HA -0.185 4.455 4.640 0.000 0.000 0.191 127 D C 2.010 178.298 176.300 -0.020 0.000 0.997 127 D CA 1.695 55.683 54.000 -0.019 0.000 0.834 127 D CB -0.343 40.449 40.800 -0.013 0.000 0.956 127 D HN 0.195 nan 8.370 nan 0.000 0.448 128 V N 1.828 121.729 119.914 -0.022 0.000 2.287 128 V HA -0.274 3.846 4.120 0.000 0.000 0.248 128 V C 2.654 178.728 176.094 -0.033 0.000 1.053 128 V CA 1.878 64.168 62.300 -0.017 0.000 1.027 128 V CB -0.974 30.842 31.823 -0.012 0.000 0.646 128 V HN 0.198 nan 8.190 nan 0.000 0.447 129 A N -0.123 122.658 122.820 -0.065 0.000 1.884 129 A HA -0.294 4.026 4.320 0.000 0.000 0.219 129 A C 2.179 179.719 177.584 -0.072 0.000 1.197 129 A CA 2.144 54.116 52.037 -0.108 0.000 0.637 129 A CB -0.608 18.309 19.000 -0.138 0.000 0.827 129 A HN 0.539 nan 8.150 nan 0.000 0.450 130 E N 0.021 120.194 120.200 -0.045 0.000 2.070 130 E HA -0.201 4.149 4.350 0.000 0.000 0.197 130 E C 2.053 178.652 176.600 -0.002 0.000 1.004 130 E CA 1.262 57.651 56.400 -0.020 0.000 0.805 130 E CB -0.677 29.016 29.700 -0.013 0.000 0.744 130 E HN 0.694 nan 8.360 nan 0.000 0.451 131 L N 0.427 121.649 121.223 -0.001 0.000 2.079 131 L HA -0.188 4.152 4.340 0.000 0.000 0.210 131 L C 2.468 179.356 176.870 0.029 0.000 1.081 131 L CA 0.846 55.694 54.840 0.013 0.000 0.752 131 L CB -0.378 41.688 42.059 0.012 0.000 0.896 131 L HN 0.122 nan 8.230 nan 0.000 0.433 132 I N -0.635 119.952 120.570 0.027 0.000 2.130 132 I HA -0.257 3.913 4.170 0.000 0.000 0.234 132 I C 2.691 178.869 176.117 0.102 0.000 1.067 132 I CA 1.077 62.416 61.300 0.066 0.000 1.339 132 I CB -0.438 37.589 38.000 0.044 0.000 1.073 132 I HN 0.135 nan 8.210 nan 0.000 0.405 133 R N 1.053 121.602 120.500 0.082 0.000 2.134 133 R HA -0.250 4.090 4.340 0.000 0.000 0.248 133 R C 2.332 178.689 176.300 0.095 0.000 1.143 133 R CA 1.931 58.104 56.100 0.121 0.000 0.957 133 R CB -0.724 29.619 30.300 0.071 0.000 0.867 133 R HN 0.466 nan 8.270 nan 0.000 0.441 134 A N 0.496 123.352 122.820 0.060 0.000 2.070 134 A HA -0.110 4.211 4.320 0.000 0.000 0.220 134 A C 0.589 178.203 177.584 0.051 0.000 1.159 134 A CA 0.891 52.956 52.037 0.047 0.000 0.656 134 A CB 0.015 19.033 19.000 0.031 0.000 0.800 134 A HN 0.270 nan 8.150 nan 0.000 0.453 135 R N -3.205 117.332 120.500 0.063 0.000 3.776 135 R HA -0.225 4.115 4.340 0.000 0.000 0.312 135 R C 0.941 177.265 176.300 0.040 0.000 1.181 135 R CA 0.951 57.086 56.100 0.058 0.000 0.836 135 R CB -2.803 27.529 30.300 0.053 0.000 1.324 135 R HN 0.889 nan 8.270 nan 0.000 0.501 136 A N -0.938 121.903 122.820 0.034 0.000 2.168 136 A HA 0.053 4.373 4.320 0.000 0.000 0.215 136 A C 0.806 178.406 177.584 0.027 0.000 1.152 136 A CA 0.987 53.039 52.037 0.026 0.000 0.716 136 A CB 0.312 19.325 19.000 0.021 0.000 0.794 136 A HN 0.404 nan 8.150 nan 0.000 0.465 137 C N 0.444 119.765 119.300 0.036 0.000 2.335 137 C HA 0.467 4.927 4.460 0.000 0.000 0.318 137 C C 1.117 176.135 174.990 0.048 0.000 1.150 137 C CA -0.580 58.461 59.018 0.037 0.000 1.466 137 C CB 0.014 27.778 27.740 0.040 0.000 2.024 137 C HN 0.713 nan 8.230 nan 0.000 0.429 138 Q N 1.136 120.958 119.800 0.036 0.000 2.391 138 Q HA 0.179 4.519 4.340 0.000 0.000 0.243 138 Q C 0.249 176.266 176.000 0.028 0.000 0.874 138 Q CA 0.143 55.969 55.803 0.039 0.000 0.950 138 Q CB 0.535 29.290 28.738 0.028 0.000 1.103 138 Q HN 0.631 nan 8.270 nan 0.000 0.544 139 R N 1.688 122.197 120.500 0.015 0.000 2.233 139 R HA 0.454 4.794 4.340 0.000 0.000 0.334 139 R C -1.226 175.068 176.300 -0.009 0.000 1.037 139 R CA -0.268 55.832 56.100 -0.000 0.000 0.920 139 R CB 1.613 31.907 30.300 -0.009 0.000 1.137 139 R HN -0.099 nan 8.270 nan 0.000 0.492 140 V N 3.824 123.734 119.914 -0.007 0.000 2.459 140 V HA 0.370 4.490 4.120 0.000 0.000 0.295 140 V C 0.038 176.108 176.094 -0.040 0.000 1.029 140 V CA -0.889 61.405 62.300 -0.010 0.000 0.874 140 V CB 2.126 33.962 31.823 0.022 0.000 0.985 140 V HN 0.387 nan 8.190 nan 0.000 0.438 141 V N 5.174 125.042 119.914 -0.077 0.000 2.459 141 V HA 0.587 4.707 4.120 0.000 0.000 0.295 141 V C -0.247 175.824 176.094 -0.037 0.000 1.029 141 V CA -0.561 61.663 62.300 -0.127 0.000 0.874 141 V CB 1.886 33.472 31.823 -0.395 0.000 0.985 141 V HN 0.618 nan 8.190 nan 0.000 0.438 142 V N 5.580 125.524 119.914 0.051 0.000 2.604 142 V HA 0.575 4.695 4.120 0.000 0.000 0.305 142 V C -0.258 175.969 176.094 0.222 0.000 1.043 142 V CA -0.546 61.825 62.300 0.118 0.000 0.888 142 V CB 1.926 33.813 31.823 0.106 0.000 0.995 142 V HN 0.851 nan 8.190 nan 0.000 0.429 143 M N 5.268 125.004 119.600 0.226 0.000 2.142 143 M HA 0.655 5.135 4.480 0.000 0.000 0.299 143 M C -0.938 175.561 176.300 0.330 0.000 0.960 143 M CA -0.684 54.822 55.300 0.344 0.000 0.920 143 M CB 1.993 34.727 32.600 0.223 0.000 1.541 143 M HN 0.612 nan 8.290 nan 0.000 0.429 144 V N 0.161 120.288 119.914 0.354 0.000 2.914 144 V HA 1.120 5.241 4.120 0.000 0.000 0.314 144 V C -0.267 175.919 176.094 0.155 0.000 1.084 144 V CA -0.350 62.078 62.300 0.214 0.000 0.963 144 V CB 1.558 33.468 31.823 0.146 0.000 1.025 144 V HN 0.896 nan 8.190 nan 0.000 0.432 145 G N 0.631 109.478 108.800 0.078 0.000 3.243 145 G HA2 0.657 4.617 3.960 0.000 0.000 0.248 145 G HA3 0.657 4.617 3.960 0.000 0.000 0.248 145 G C 0.677 175.578 174.900 0.002 0.000 1.267 145 G CA -0.141 44.960 45.100 0.000 0.000 0.906 145 G HN 1.346 nan 8.290 nan 0.000 0.592 146 A N -0.765 122.042 122.820 -0.022 0.000 2.015 146 A HA 0.204 4.524 4.320 0.000 0.000 0.219 146 A C 2.452 180.030 177.584 -0.010 0.000 1.163 146 A CA 2.208 54.233 52.037 -0.020 0.000 0.646 146 A CB -0.938 18.040 19.000 -0.038 0.000 0.806 146 A HN 1.252 nan 8.150 nan 0.000 0.448 147 G N 0.881 109.676 108.800 -0.008 0.000 2.462 147 G HA2 -0.194 3.767 3.960 0.000 0.000 0.220 147 G HA3 -0.194 3.767 3.960 0.000 0.000 0.220 147 G C 1.383 176.272 174.900 -0.018 0.000 1.121 147 G CA 1.199 46.292 45.100 -0.010 0.000 0.758 147 G HN 0.943 nan 8.290 nan 0.000 0.559 148 I N -2.923 117.634 120.570 -0.020 0.000 3.684 148 I HA 0.358 4.528 4.170 0.000 0.000 0.304 148 I C 1.975 178.076 176.117 -0.027 0.000 1.278 148 I CA 0.636 61.894 61.300 -0.070 0.000 1.272 148 I CB 0.529 38.446 38.000 -0.138 0.000 1.029 148 I HN -0.014 nan 8.210 nan 0.000 0.458 149 S N 0.528 116.247 115.700 0.031 0.000 2.475 149 S HA 0.005 4.475 4.470 0.000 0.000 0.224 149 S C 1.806 176.420 174.600 0.023 0.000 1.042 149 S CA 1.017 59.262 58.200 0.075 0.000 0.935 149 S CB -0.057 63.167 63.200 0.041 0.000 0.801 149 S HN 0.536 nan 8.310 nan 0.000 0.509 150 T N 3.171 117.724 114.554 -0.002 0.000 2.699 150 T HA -0.076 4.274 4.350 0.000 0.000 0.268 150 T C -0.898 173.804 174.700 0.004 0.000 1.036 150 T CA 1.553 63.646 62.100 -0.012 0.000 1.147 150 T CB -1.362 67.496 68.868 -0.017 0.000 0.862 150 T HN 0.359 nan 8.240 nan 0.000 0.446 151 P HA -0.011 nan 4.420 nan 0.000 0.218 151 P C 1.270 178.606 177.300 0.059 0.000 1.146 151 P CA 1.026 64.138 63.100 0.021 0.000 0.813 151 P CB -0.089 31.615 31.700 0.006 0.000 0.778 152 S N -2.018 113.728 115.700 0.077 0.000 2.593 152 S HA 0.274 4.744 4.470 0.000 0.000 0.217 152 S C 1.490 176.151 174.600 0.101 0.000 0.966 152 S CA 0.618 58.883 58.200 0.109 0.000 0.914 152 S CB -0.629 62.643 63.200 0.120 0.000 0.776 152 S HN 0.338 nan 8.310 nan 0.000 0.523 153 G N 1.779 110.603 108.800 0.041 0.000 2.147 153 G HA2 -0.248 3.713 3.960 0.000 0.000 0.244 153 G HA3 -0.248 3.713 3.960 0.000 0.000 0.244 153 G C 0.075 174.924 174.900 -0.086 0.000 1.005 153 G CA -0.305 44.821 45.100 0.044 0.000 0.713 153 G HN 0.523 nan 8.290 nan 0.000 0.515 154 I N 2.880 123.291 120.570 -0.265 0.000 2.581 154 I HA 0.140 4.310 4.170 0.000 0.000 0.285 154 I C -0.793 175.193 176.117 -0.219 0.000 1.129 154 I CA -1.394 59.605 61.300 -0.501 0.000 1.397 154 I CB 0.646 38.397 38.000 -0.415 0.000 1.399 154 I HN 0.044 nan 8.210 nan 0.000 0.537 155 P HA 0.067 nan 4.420 nan 0.000 0.272 155 P C -1.049 176.267 177.300 0.026 0.000 1.223 155 P CA -0.252 62.841 63.100 -0.011 0.000 0.784 155 P CB 0.747 32.486 31.700 0.065 0.000 0.923 156 D N 0.846 121.275 120.400 0.048 0.000 2.349 156 D HA 0.137 4.777 4.640 0.000 0.000 0.232 156 D C 0.826 177.182 176.300 0.094 0.000 1.071 156 D CA -0.769 53.270 54.000 0.064 0.000 0.832 156 D CB 0.103 40.888 40.800 -0.025 0.000 1.086 156 D HN 0.311 nan 8.370 nan 0.000 0.504 157 F N 3.738 123.750 119.950 0.103 0.000 2.583 157 F HA -0.007 4.520 4.527 0.000 0.000 0.297 157 F C 1.645 177.582 175.800 0.227 0.000 1.131 157 F CA 0.587 58.680 58.000 0.154 0.000 1.467 157 F CB -0.146 38.949 39.000 0.159 0.000 1.097 157 F HN 0.361 nan 8.300 nan 0.000 0.586 158 R N 0.455 120.636 120.500 -0.532 0.000 2.373 158 R HA 0.198 4.538 4.340 0.000 0.000 0.221 158 R C 0.363 176.645 176.300 -0.029 0.000 0.893 158 R CA 0.320 56.192 56.100 -0.380 0.000 1.049 158 R CB -0.380 29.498 30.300 -0.704 0.000 1.119 158 R HN 0.211 nan 8.270 nan 0.000 0.535 159 S N 2.744 118.392 115.700 -0.087 0.000 2.465 159 S HA 0.366 4.836 4.470 0.000 0.000 0.279 159 S C -2.298 172.038 174.600 -0.440 0.000 1.201 159 S CA -1.718 56.369 58.200 -0.188 0.000 1.053 159 S CB 0.983 64.103 63.200 -0.133 0.000 0.953 159 S HN 0.076 nan 8.310 nan 0.000 0.488 160 P HA 0.204 nan 4.420 nan 0.000 0.265 160 P C 0.774 177.788 177.300 -0.476 0.000 1.187 160 P CA 1.027 63.498 63.100 -1.048 0.000 0.766 160 P CB 0.336 31.680 31.700 -0.594 0.000 0.820 161 G N 0.984 109.582 108.800 -0.337 0.000 2.148 161 G HA2 -0.165 3.795 3.960 0.000 0.000 0.203 161 G HA3 -0.165 3.795 3.960 0.000 0.000 0.203 161 G C 0.163 175.045 174.900 -0.030 0.000 0.993 161 G CA 0.114 45.142 45.100 -0.120 0.000 0.661 161 G HN 0.800 nan 8.290 nan 0.000 0.518 162 S N -0.603 115.111 115.700 0.022 0.000 2.654 162 S HA 0.679 5.149 4.470 0.000 0.000 0.283 162 S C 1.590 176.271 174.600 0.135 0.000 1.180 162 S CA 0.491 58.744 58.200 0.089 0.000 1.021 162 S CB 1.798 65.067 63.200 0.115 0.000 1.018 162 S HN 1.342 nan 8.310 nan 0.000 0.532 163 G N 0.449 109.316 108.800 0.112 0.000 2.443 163 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 163 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 163 G C 1.120 176.097 174.900 0.128 0.000 1.131 163 G CA 0.753 45.918 45.100 0.108 0.000 0.775 163 G HN 0.704 nan 8.290 nan 0.000 0.547 164 L N -0.427 120.883 121.223 0.145 0.000 2.017 164 L HA -0.024 4.316 4.340 0.000 0.000 0.208 164 L C 2.462 179.439 176.870 0.177 0.000 1.073 164 L CA 1.893 56.823 54.840 0.150 0.000 0.745 164 L CB -0.807 41.348 42.059 0.159 0.000 0.894 164 L HN 0.303 nan 8.230 nan 0.000 0.432 165 Y N -0.162 120.191 120.300 0.087 0.000 2.114 165 Y HA -0.313 4.237 4.550 0.000 0.000 0.282 165 Y C 2.681 178.629 175.900 0.081 0.000 1.165 165 Y CA 2.172 60.321 58.100 0.082 0.000 1.148 165 Y CB -0.349 38.138 38.460 0.045 0.000 0.972 165 Y HN 0.310 nan 8.280 nan 0.000 0.504 166 S N 0.340 116.190 115.700 0.251 0.000 2.356 166 S HA -0.208 4.262 4.470 0.000 0.000 0.223 166 S C 1.721 176.368 174.600 0.079 0.000 1.032 166 S CA 1.330 59.621 58.200 0.153 0.000 1.005 166 S CB -0.447 62.832 63.200 0.132 0.000 0.867 166 S HN 0.542 nan 8.310 nan 0.000 0.449 167 N N 1.662 120.417 118.700 0.093 0.000 2.094 167 N HA -0.047 4.693 4.740 0.000 0.000 0.191 167 N C 1.639 177.258 175.510 0.180 0.000 1.023 167 N CA 0.982 54.093 53.050 0.102 0.000 0.857 167 N CB -0.669 37.888 38.487 0.117 0.000 1.013 167 N HN 0.348 nan 8.380 nan 0.000 0.426 168 L N 0.862 122.175 121.223 0.150 0.000 2.187 168 L HA -0.172 4.168 4.340 0.000 0.000 0.213 168 L C 2.357 179.342 176.870 0.192 0.000 1.100 168 L CA 1.068 56.021 54.840 0.189 0.000 0.765 168 L CB -0.326 41.731 42.059 -0.003 0.000 0.904 168 L HN 0.244 nan 8.230 nan 0.000 0.437 169 Q N -0.407 119.410 119.800 0.029 0.000 2.172 169 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 169 Q C 2.112 178.116 176.000 0.007 0.000 0.964 169 Q CA 0.867 56.663 55.803 -0.011 0.000 0.855 169 Q CB 0.054 28.777 28.738 -0.025 0.000 0.918 169 Q HN 0.541 nan 8.270 nan 0.000 0.444 170 Q N -0.690 119.082 119.800 -0.046 0.000 2.449 170 Q HA -0.168 4.173 4.340 0.000 0.000 0.214 170 Q C -0.318 175.531 176.000 -0.252 0.000 0.986 170 Q CA 0.891 56.584 55.803 -0.182 0.000 0.893 170 Q CB 0.016 28.568 28.738 -0.310 0.000 0.940 170 Q HN 0.293 nan 8.270 nan 0.000 0.477 171 Y N -0.354 119.943 120.300 -0.005 0.000 2.458 171 Y HA 0.125 4.676 4.550 0.000 0.000 0.322 171 Y C 0.441 176.356 175.900 0.025 0.000 1.259 171 Y CA -1.218 56.891 58.100 0.015 0.000 1.302 171 Y CB 0.818 39.286 38.460 0.013 0.000 1.314 171 Y HN -0.175 nan 8.280 nan 0.000 0.509 172 D N 2.489 123.049 120.400 0.267 0.000 2.524 172 D HA 0.273 4.913 4.640 0.000 0.000 0.222 172 D C -1.426 175.002 176.300 0.212 0.000 1.142 172 D CA 0.183 54.301 54.000 0.197 0.000 0.973 172 D CB -0.451 40.473 40.800 0.207 0.000 1.025 172 D HN 0.409 nan 8.370 nan 0.000 0.519 173 L N 3.327 124.590 121.223 0.067 0.000 2.370 173 L HA 0.424 4.764 4.340 0.000 0.000 0.266 173 L C -1.068 175.661 176.870 -0.235 0.000 1.002 173 L CA -1.593 53.151 54.840 -0.161 0.000 0.818 173 L CB 2.132 44.016 42.059 -0.292 0.000 1.325 173 L HN 0.015 nan 8.230 nan 0.000 0.418 174 P HA -0.065 nan 4.420 nan 0.000 0.221 174 P C -0.847 176.324 177.300 -0.215 0.000 1.150 174 P CA 1.304 64.211 63.100 -0.322 0.000 0.800 174 P CB 0.111 31.576 31.700 -0.390 0.000 0.787 175 Y N -6.013 114.200 120.300 -0.145 0.000 2.687 175 Y HA 0.393 4.943 4.550 0.000 0.000 0.338 175 Y C -2.372 173.478 175.900 -0.083 0.000 1.189 175 Y CA -2.037 56.008 58.100 -0.092 0.000 1.097 175 Y CB -0.572 37.841 38.460 -0.077 0.000 1.342 175 Y HN -0.423 nan 8.280 nan 0.000 0.461 176 P HA -0.114 nan 4.420 nan 0.000 0.220 176 P C 0.348 177.910 177.300 0.437 0.000 1.148 176 P CA 1.754 64.965 63.100 0.185 0.000 0.803 176 P CB 0.341 32.121 31.700 0.133 0.000 0.782 177 E N 0.089 120.603 120.200 0.524 0.000 2.472 177 E HA 0.006 4.356 4.350 0.000 0.000 0.200 177 E C 2.058 178.910 176.600 0.420 0.000 1.046 177 E CA 0.809 57.587 56.400 0.630 0.000 0.871 177 E CB -0.906 29.041 29.700 0.412 0.000 0.806 177 E HN 0.257 nan 8.360 nan 0.000 0.533 178 A N 0.895 123.731 122.820 0.027 0.000 2.119 178 A HA -0.061 4.259 4.320 0.000 0.000 0.217 178 A C 2.045 179.517 177.584 -0.186 0.000 1.153 178 A CA 0.661 52.494 52.037 -0.339 0.000 0.692 178 A CB -0.793 17.473 19.000 -1.224 0.000 0.799 178 A HN 0.456 nan 8.150 nan 0.000 0.458 179 I N -5.253 115.238 120.570 -0.132 0.000 3.083 179 I HA 0.023 4.194 4.170 0.000 0.000 0.273 179 I C 1.004 176.741 176.117 -0.634 0.000 1.297 179 I CA 1.066 62.220 61.300 -0.243 0.000 1.452 179 I CB -0.299 37.526 38.000 -0.291 0.000 1.078 179 I HN 0.129 nan 8.210 nan 0.000 0.484 180 F N 1.746 121.431 119.950 -0.442 0.000 2.639 180 F HA 0.386 4.913 4.527 0.000 0.000 0.302 180 F C 0.559 175.965 175.800 -0.657 0.000 1.097 180 F CA -0.328 57.031 58.000 -1.070 0.000 1.294 180 F CB 0.170 38.817 39.000 -0.587 0.000 1.027 180 F HN 0.060 nan 8.300 nan 0.000 0.550 181 E N 0.674 120.860 120.200 -0.025 0.000 2.171 181 E HA 0.275 4.625 4.350 0.000 0.000 0.271 181 E C 0.667 177.513 176.600 0.411 0.000 0.916 181 E CA -0.383 56.195 56.400 0.297 0.000 0.774 181 E CB 2.129 32.007 29.700 0.298 0.000 1.128 181 E HN 0.199 nan 8.360 nan 0.000 0.403 182 L N 3.617 125.101 121.223 0.435 0.000 2.046 182 L HA -0.113 4.227 4.340 0.000 0.000 0.208 182 L C -0.815 176.247 176.870 0.320 0.000 1.077 182 L CA 1.326 56.346 54.840 0.300 0.000 0.747 182 L CB -1.088 41.133 42.059 0.270 0.000 0.896 182 L HN 0.408 nan 8.230 nan 0.000 0.432 183 P HA -0.166 nan 4.420 nan 0.000 0.218 183 P C 1.458 178.857 177.300 0.165 0.000 1.149 183 P CA 1.407 64.650 63.100 0.238 0.000 0.817 183 P CB 0.012 31.812 31.700 0.167 0.000 0.785 184 F N -1.907 118.135 119.950 0.154 0.000 2.113 184 F HA -0.105 4.422 4.527 0.000 0.000 0.297 184 F C 2.229 178.128 175.800 0.165 0.000 1.103 184 F CA 1.315 59.399 58.000 0.140 0.000 1.248 184 F CB -1.079 37.962 39.000 0.068 0.000 0.999 184 F HN -0.175 nan 8.300 nan 0.000 0.475 185 F N -0.236 119.785 119.950 0.118 0.000 2.091 185 F HA -0.274 4.253 4.527 0.000 0.000 0.299 185 F C 1.850 177.535 175.800 -0.191 0.000 1.103 185 F CA 1.625 59.553 58.000 -0.120 0.000 1.228 185 F CB -0.644 38.147 39.000 -0.348 0.000 0.984 185 F HN -0.125 nan 8.300 nan 0.000 0.477 186 F N -0.953 119.129 119.950 0.220 0.000 2.748 186 F HA -0.003 4.524 4.527 0.000 0.000 0.299 186 F C 2.215 178.033 175.800 0.029 0.000 1.154 186 F CA 1.138 59.188 58.000 0.083 0.000 1.446 186 F CB -1.132 37.946 39.000 0.130 0.000 1.112 186 F HN 0.216 nan 8.300 nan 0.000 0.584 187 H N -0.748 118.348 119.070 0.043 0.000 2.439 187 H HA 0.156 4.712 4.556 0.000 0.000 0.299 187 H C 0.118 175.416 175.328 -0.051 0.000 1.033 187 H CA 0.861 56.885 56.048 -0.041 0.000 1.348 187 H CB 0.421 30.080 29.762 -0.173 0.000 1.449 187 H HN 0.025 nan 8.280 nan 0.000 0.544 188 N N -0.012 118.580 118.700 -0.180 0.000 2.699 188 N HA 0.134 4.874 4.740 0.000 0.000 0.271 188 N C -2.490 172.916 175.510 -0.173 0.000 1.216 188 N CA -1.625 51.290 53.050 -0.225 0.000 0.844 188 N CB 1.641 39.978 38.487 -0.249 0.000 1.462 188 N HN 0.029 nan 8.380 nan 0.000 0.555 189 P HA -0.050 nan 4.420 nan 0.000 0.233 189 P C 0.636 177.965 177.300 0.047 0.000 1.167 189 P CA 0.727 63.587 63.100 -0.399 0.000 0.770 189 P CB 0.621 32.035 31.700 -0.476 0.000 0.837 190 K N 0.115 120.525 120.400 0.016 0.000 2.032 190 K HA -0.104 4.216 4.320 0.000 0.000 0.209 190 K C -0.439 176.059 176.600 -0.169 0.000 1.048 190 K CA 1.829 58.151 56.287 0.058 0.000 0.927 190 K CB -1.735 30.840 32.500 0.125 0.000 0.712 190 K HN 0.223 nan 8.250 nan 0.000 0.441 191 P HA -0.212 nan 4.420 nan 0.000 0.214 191 P C 1.221 178.333 177.300 -0.313 0.000 1.163 191 P CA 1.197 63.808 63.100 -0.815 0.000 0.889 191 P CB -0.059 31.255 31.700 -0.644 0.000 0.790 192 F N -0.757 119.028 119.950 -0.276 0.000 2.161 192 F HA -0.191 4.336 4.527 0.000 0.000 0.300 192 F C 1.885 177.530 175.800 -0.258 0.000 1.089 192 F CA 1.444 59.276 58.000 -0.281 0.000 1.282 192 F CB -0.845 38.065 39.000 -0.150 0.000 1.010 192 F HN -0.234 nan 8.300 nan 0.000 0.485 193 F N 0.393 120.339 119.950 -0.007 0.000 2.365 193 F HA -0.136 4.391 4.527 0.000 0.000 0.300 193 F C 2.443 178.140 175.800 -0.171 0.000 1.090 193 F CA 1.533 59.479 58.000 -0.091 0.000 1.408 193 F CB -1.397 37.619 39.000 0.026 0.000 1.060 193 F HN -0.102 nan 8.300 nan 0.000 0.534 194 T N 0.480 115.014 114.554 -0.033 0.000 2.708 194 T HA -0.201 4.150 4.350 0.000 0.000 0.266 194 T C 2.051 176.679 174.700 -0.120 0.000 1.037 194 T CA 1.321 63.400 62.100 -0.035 0.000 1.146 194 T CB -0.561 68.312 68.868 0.008 0.000 0.865 194 T HN 0.137 nan 8.240 nan 0.000 0.435 195 L N 1.552 122.622 121.223 -0.254 0.000 2.046 195 L HA 0.057 4.397 4.340 0.000 0.000 0.208 195 L C 2.602 179.241 176.870 -0.385 0.000 1.077 195 L CA 1.901 56.563 54.840 -0.297 0.000 0.747 195 L CB -1.128 40.674 42.059 -0.427 0.000 0.896 195 L HN 0.229 nan 8.230 nan 0.000 0.432 196 A N -0.680 121.833 122.820 -0.512 0.000 1.940 196 A HA -0.282 4.038 4.320 0.000 0.000 0.219 196 A C 2.484 179.904 177.584 -0.272 0.000 1.176 196 A CA 2.074 53.815 52.037 -0.494 0.000 0.631 196 A CB -0.636 18.286 19.000 -0.130 0.000 0.814 196 A HN 0.521 nan 8.150 nan 0.000 0.446 197 K N -0.644 119.659 120.400 -0.163 0.000 2.097 197 K HA -0.183 4.137 4.320 0.000 0.000 0.205 197 K C 2.023 178.580 176.600 -0.071 0.000 1.050 197 K CA 1.630 57.847 56.287 -0.117 0.000 0.938 197 K CB -0.075 32.379 32.500 -0.076 0.000 0.718 197 K HN 0.432 nan 8.250 nan 0.000 0.442 198 E N 0.654 120.817 120.200 -0.062 0.000 2.107 198 E HA -0.082 4.268 4.350 0.000 0.000 0.191 198 E C 1.554 178.210 176.600 0.094 0.000 0.982 198 E CA 1.056 57.475 56.400 0.032 0.000 0.809 198 E CB 0.078 29.819 29.700 0.067 0.000 0.756 198 E HN 0.331 nan 8.360 nan 0.000 0.459 199 L N -0.140 121.027 121.223 -0.093 0.000 2.607 199 L HA 0.174 4.514 4.340 0.000 0.000 0.228 199 L C 0.127 176.889 176.870 -0.180 0.000 1.123 199 L CA -0.488 54.282 54.840 -0.115 0.000 0.890 199 L CB -0.054 41.846 42.059 -0.264 0.000 1.103 199 L HN 0.094 nan 8.230 nan 0.000 0.468 200 Y N 2.200 122.296 120.300 -0.341 0.000 2.805 200 Y HA -0.041 4.509 4.550 0.000 0.000 0.337 200 Y C -1.695 174.172 175.900 -0.055 0.000 1.252 200 Y CA -1.691 56.279 58.100 -0.217 0.000 1.515 200 Y CB -0.036 38.341 38.460 -0.137 0.000 1.305 200 Y HN -0.086 nan 8.280 nan 0.000 0.600 201 P HA 0.033 nan 4.420 nan 0.000 0.263 201 P C 0.531 177.867 177.300 0.060 0.000 1.175 201 P CA 2.160 65.254 63.100 -0.009 0.000 0.761 201 P CB 0.410 32.070 31.700 -0.067 0.000 0.794 202 G N 3.491 112.320 108.800 0.048 0.000 2.399 202 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 202 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 202 G C 1.220 176.118 174.900 -0.004 0.000 1.096 202 G CA 0.113 45.235 45.100 0.036 0.000 0.650 202 G HN 0.470 nan 8.290 nan 0.000 0.512 203 N N 0.350 119.044 118.700 -0.010 0.000 2.443 203 N HA 0.138 4.879 4.740 0.000 0.000 0.184 203 N C 0.168 175.401 175.510 -0.461 0.000 1.037 203 N CA 1.184 54.118 53.050 -0.194 0.000 0.896 203 N CB -0.149 38.250 38.487 -0.147 0.000 0.959 203 N HN 0.633 nan 8.380 nan 0.000 0.442 204 Y N -1.002 119.297 120.300 -0.002 0.000 2.588 204 Y HA 0.450 5.000 4.550 0.000 0.000 0.343 204 Y C -0.243 175.652 175.900 -0.008 0.000 1.065 204 Y CA -1.161 56.938 58.100 -0.002 0.000 1.038 204 Y CB 1.453 39.907 38.460 -0.009 0.000 1.297 204 Y HN -0.431 nan 8.280 nan 0.000 0.467 205 K N 2.602 123.107 120.400 0.174 0.000 2.164 205 K HA 0.529 4.849 4.320 0.000 0.000 0.258 205 K C -2.785 173.852 176.600 0.062 0.000 0.951 205 K CA -2.293 54.061 56.287 0.112 0.000 0.844 205 K CB 1.053 33.633 32.500 0.134 0.000 1.099 205 K HN 0.155 nan 8.250 nan 0.000 0.435 206 P HA 0.110 nan 4.420 nan 0.000 0.272 206 P C -1.003 176.352 177.300 0.092 0.000 1.240 206 P CA -0.452 62.526 63.100 -0.203 0.000 0.791 206 P CB 0.547 31.878 31.700 -0.614 0.000 0.978 207 N N -1.093 117.788 118.700 0.301 0.000 2.906 207 N HA 0.219 4.959 4.740 0.000 0.000 0.327 207 N C 0.709 176.364 175.510 0.242 0.000 1.344 207 N CA -0.933 52.269 53.050 0.253 0.000 0.823 207 N CB -0.335 38.259 38.487 0.179 0.000 1.351 207 N HN 0.037 nan 8.380 nan 0.000 0.604 208 V N -0.397 119.654 119.914 0.229 0.000 2.453 208 V HA -0.246 3.874 4.120 0.000 0.000 0.252 208 V C 1.633 177.844 176.094 0.194 0.000 1.068 208 V CA 2.600 65.048 62.300 0.248 0.000 1.070 208 V CB -1.131 30.783 31.823 0.151 0.000 0.664 208 V HN 0.842 nan 8.190 nan 0.000 0.461 209 T N -0.638 113.940 114.554 0.040 0.000 2.674 209 T HA -0.165 4.185 4.350 0.000 0.000 0.265 209 T C 1.673 176.343 174.700 -0.051 0.000 1.039 209 T CA 1.778 63.854 62.100 -0.039 0.000 1.150 209 T CB -0.403 68.337 68.868 -0.214 0.000 0.864 209 T HN 0.695 nan 8.240 nan 0.000 0.427 210 H N -0.178 118.895 119.070 0.005 0.000 2.319 210 H HA -0.076 4.480 4.556 0.000 0.000 0.299 210 H C 2.265 177.552 175.328 -0.069 0.000 1.092 210 H CA 1.603 57.589 56.048 -0.102 0.000 1.302 210 H CB -0.666 28.921 29.762 -0.292 0.000 1.373 210 H HN 0.440 nan 8.280 nan 0.000 0.497 211 Y N 0.040 120.490 120.300 0.250 0.000 2.242 211 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 211 Y C 2.607 178.643 175.900 0.226 0.000 1.137 211 Y CA 0.587 58.806 58.100 0.198 0.000 1.181 211 Y CB -0.856 37.707 38.460 0.172 0.000 0.989 211 Y HN 0.063 nan 8.280 nan 0.000 0.527 212 F N 0.643 120.741 119.950 0.247 0.000 2.091 212 F HA -0.274 4.253 4.527 0.000 0.000 0.299 212 F C 1.795 177.726 175.800 0.218 0.000 1.103 212 F CA 1.615 59.752 58.000 0.228 0.000 1.228 212 F CB -0.756 38.345 39.000 0.167 0.000 0.984 212 F HN -0.029 nan 8.300 nan 0.000 0.477 213 L N -0.296 120.924 121.223 -0.005 0.000 2.109 213 L HA -0.135 4.205 4.340 0.000 0.000 0.207 213 L C 2.565 179.423 176.870 -0.020 0.000 1.086 213 L CA 1.296 56.059 54.840 -0.127 0.000 0.760 213 L CB -0.773 41.283 42.059 -0.005 0.000 0.910 213 L HN 0.106 nan 8.230 nan 0.000 0.437 214 R N 1.319 121.871 120.500 0.086 0.000 2.080 214 R HA -0.219 4.121 4.340 0.000 0.000 0.236 214 R C 2.182 178.541 176.300 0.098 0.000 1.137 214 R CA 1.809 57.994 56.100 0.141 0.000 0.943 214 R CB -0.992 29.447 30.300 0.231 0.000 0.846 214 R HN 0.207 nan 8.270 nan 0.000 0.431 215 L N 0.252 121.516 121.223 0.068 0.000 2.043 215 L HA -0.080 4.260 4.340 0.000 0.000 0.212 215 L C 1.972 178.749 176.870 -0.155 0.000 1.075 215 L CA 1.737 56.552 54.840 -0.041 0.000 0.752 215 L CB -0.899 41.176 42.059 0.027 0.000 0.891 215 L HN 0.409 nan 8.230 nan 0.000 0.432 216 L N -0.942 120.192 121.223 -0.148 0.000 2.353 216 L HA -0.196 4.144 4.340 0.000 0.000 0.220 216 L C 2.397 179.236 176.870 -0.053 0.000 1.133 216 L CA 1.989 56.745 54.840 -0.140 0.000 0.798 216 L CB -0.787 41.099 42.059 -0.288 0.000 0.922 216 L HN 0.648 nan 8.230 nan 0.000 0.445 217 H N -1.473 117.531 119.070 -0.110 0.000 2.399 217 H HA -0.010 4.546 4.556 0.000 0.000 0.300 217 H C 1.738 177.020 175.328 -0.076 0.000 1.048 217 H CA 1.424 57.426 56.048 -0.075 0.000 1.370 217 H CB 0.012 29.744 29.762 -0.050 0.000 1.428 217 H HN 0.258 nan 8.280 nan 0.000 0.534 218 D N 1.140 121.350 120.400 -0.317 0.000 2.104 218 D HA -0.145 4.495 4.640 0.000 0.000 0.194 218 D C 1.512 177.646 176.300 -0.277 0.000 0.994 218 D CA 1.192 54.989 54.000 -0.338 0.000 0.830 218 D CB -0.123 40.551 40.800 -0.209 0.000 0.959 218 D HN 0.413 nan 8.370 nan 0.000 0.452 219 K N -0.145 120.106 120.400 -0.249 0.000 2.555 219 K HA 0.077 4.397 4.320 0.000 0.000 0.193 219 K C 0.954 177.473 176.600 -0.135 0.000 1.032 219 K CA 0.565 56.725 56.287 -0.212 0.000 1.004 219 K CB 0.188 32.521 32.500 -0.278 0.000 0.804 219 K HN 0.215 nan 8.250 nan 0.000 0.496 220 G N 1.365 110.078 108.800 -0.145 0.000 2.160 220 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 220 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 220 G C 0.480 175.361 174.900 -0.031 0.000 1.022 220 G CA 0.055 45.101 45.100 -0.091 0.000 0.741 220 G HN 0.292 nan 8.290 nan 0.000 0.508 221 L N -1.271 119.944 121.223 -0.014 0.000 2.575 221 L HA 0.413 4.753 4.340 0.000 0.000 0.228 221 L C 1.378 178.262 176.870 0.023 0.000 1.075 221 L CA -0.298 54.555 54.840 0.021 0.000 0.867 221 L CB 0.199 42.293 42.059 0.059 0.000 1.097 221 L HN 0.254 nan 8.230 nan 0.000 0.485 222 L N 1.214 122.459 121.223 0.037 0.000 2.515 222 L HA 0.019 4.359 4.340 0.000 0.000 0.281 222 L C 0.955 177.839 176.870 0.022 0.000 1.131 222 L CA 0.334 55.194 54.840 0.033 0.000 0.905 222 L CB 0.661 42.758 42.059 0.065 0.000 1.246 222 L HN 0.004 nan 8.230 nan 0.000 0.463 223 L N 4.210 125.427 121.223 -0.010 0.000 2.027 223 L HA 0.121 4.462 4.340 0.000 0.000 0.206 223 L C 0.832 177.673 176.870 -0.048 0.000 1.074 223 L CA 1.274 56.096 54.840 -0.029 0.000 0.745 223 L CB -0.259 41.767 42.059 -0.054 0.000 0.898 223 L HN 0.856 nan 8.230 nan 0.000 0.433 224 R N -1.791 118.673 120.500 -0.060 0.000 2.739 224 R HA 0.455 4.795 4.340 0.000 0.000 0.266 224 R C -2.238 174.017 176.300 -0.074 0.000 1.044 224 R CA -0.514 55.519 56.100 -0.112 0.000 0.885 224 R CB 0.529 30.731 30.300 -0.164 0.000 1.260 224 R HN -0.089 nan 8.270 nan 0.000 0.477 225 L N 3.967 125.111 121.223 -0.133 0.000 2.345 225 L HA 0.517 4.857 4.340 0.000 0.000 0.274 225 L C -1.774 175.080 176.870 -0.027 0.000 0.999 225 L CA -0.430 54.403 54.840 -0.012 0.000 0.849 225 L CB 0.737 42.790 42.059 -0.009 0.000 1.220 225 L HN 0.629 nan 8.230 nan 0.000 0.422 226 Y N 3.283 123.664 120.300 0.135 0.000 2.365 226 Y HA 0.525 5.075 4.550 0.000 0.000 0.340 226 Y C 1.001 177.132 175.900 0.385 0.000 1.016 226 Y CA 0.102 58.363 58.100 0.268 0.000 1.196 226 Y CB 1.407 40.028 38.460 0.267 0.000 1.167 226 Y HN 0.642 nan 8.280 nan 0.000 0.509 227 T N 2.153 116.955 114.554 0.413 0.000 2.912 227 T HA 0.242 4.592 4.350 0.000 0.000 0.288 227 T C 0.292 175.086 174.700 0.156 0.000 1.030 227 T CA -0.441 61.820 62.100 0.268 0.000 1.020 227 T CB 1.753 70.715 68.868 0.158 0.000 1.056 227 T HN 0.813 nan 8.240 nan 0.000 0.480 228 Q N 1.268 121.057 119.800 -0.018 0.000 2.246 228 Q HA 0.277 4.617 4.340 0.000 0.000 0.222 228 Q C -0.170 175.838 176.000 0.014 0.000 0.851 228 Q CA -0.262 55.501 55.803 -0.067 0.000 0.945 228 Q CB 0.457 28.977 28.738 -0.363 0.000 1.122 228 Q HN 0.531 nan 8.270 nan 0.000 0.508 229 N N 0.759 119.468 118.700 0.015 0.000 2.503 229 N HA 0.116 4.856 4.740 0.000 0.000 0.267 229 N C 0.513 176.046 175.510 0.037 0.000 1.214 229 N CA 0.180 53.237 53.050 0.012 0.000 0.959 229 N CB 0.880 39.394 38.487 0.046 0.000 1.142 229 N HN 0.263 nan 8.380 nan 0.000 0.455 230 I N -2.432 118.164 120.570 0.044 0.000 4.025 230 I HA 0.233 4.403 4.170 0.000 0.000 0.336 230 I C 0.342 176.580 176.117 0.202 0.000 1.390 230 I CA -0.255 61.098 61.300 0.088 0.000 1.099 230 I CB 0.003 38.046 38.000 0.071 0.000 1.049 230 I HN 0.261 nan 8.210 nan 0.000 0.394 231 D N 1.482 121.954 120.400 0.119 0.000 2.312 231 D HA 0.035 4.675 4.640 0.000 0.000 0.211 231 D C 1.782 178.118 176.300 0.060 0.000 0.964 231 D CA 0.973 55.020 54.000 0.078 0.000 0.877 231 D CB -0.172 40.615 40.800 -0.021 0.000 0.924 231 D HN 0.446 nan 8.370 nan 0.000 0.515 232 G N 0.000 108.833 108.800 0.054 0.000 2.147 232 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 232 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 232 G C 0.752 175.621 174.900 -0.051 0.000 1.005 232 G CA 0.458 45.573 45.100 0.026 0.000 0.713 232 G HN 0.415 nan 8.290 nan 0.000 0.515 233 L N -0.735 120.412 121.223 -0.128 0.000 2.446 233 L HA 0.138 4.479 4.340 0.000 0.000 0.219 233 L C 2.583 179.253 176.870 -0.334 0.000 1.116 233 L CA 1.139 55.776 54.840 -0.338 0.000 0.844 233 L CB -0.118 41.529 42.059 -0.688 0.000 0.970 233 L HN 0.268 nan 8.230 nan 0.000 0.457 234 E N 0.194 120.329 120.200 -0.108 0.000 2.051 234 E HA -0.197 4.153 4.350 0.000 0.000 0.192 234 E C 2.210 178.780 176.600 -0.049 0.000 0.991 234 E CA 1.121 57.512 56.400 -0.016 0.000 0.799 234 E CB -0.080 29.640 29.700 0.033 0.000 0.748 234 E HN 0.253 nan 8.360 nan 0.000 0.449 235 R N 0.182 120.653 120.500 -0.047 0.000 2.073 235 R HA -0.084 4.256 4.340 0.000 0.000 0.234 235 R C 2.308 178.591 176.300 -0.028 0.000 1.134 235 R CA 1.241 57.320 56.100 -0.035 0.000 0.952 235 R CB -0.414 29.872 30.300 -0.025 0.000 0.850 235 R HN 0.085 nan 8.270 nan 0.000 0.433 236 V N 0.955 120.840 119.914 -0.048 0.000 2.392 236 V HA -0.246 3.874 4.120 0.000 0.000 0.249 236 V C 2.209 178.304 176.094 0.001 0.000 1.059 236 V CA 2.126 64.410 62.300 -0.027 0.000 1.051 236 V CB -0.505 31.289 31.823 -0.048 0.000 0.658 236 V HN 0.482 nan 8.190 nan 0.000 0.455 237 S N 0.056 115.721 115.700 -0.057 0.000 2.603 237 S HA 0.162 4.632 4.470 0.000 0.000 0.229 237 S C 1.555 176.231 174.600 0.126 0.000 0.972 237 S CA 0.913 59.114 58.200 0.002 0.000 0.935 237 S CB 0.080 63.133 63.200 -0.246 0.000 0.769 237 S HN 1.299 nan 8.310 nan 0.000 0.536 238 G N 0.417 109.257 108.800 0.067 0.000 2.144 238 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 238 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 238 G C -0.082 174.850 174.900 0.052 0.000 0.988 238 G CA -0.065 45.082 45.100 0.077 0.000 0.659 238 G HN 0.572 nan 8.290 nan 0.000 0.522 239 I N 2.612 123.178 120.570 -0.006 0.000 2.441 239 I HA 0.301 4.471 4.170 0.000 0.000 0.287 239 I C -1.509 174.518 176.117 -0.150 0.000 1.049 239 I CA -2.148 59.073 61.300 -0.131 0.000 1.381 239 I CB 1.101 39.010 38.000 -0.151 0.000 1.409 239 I HN -0.083 nan 8.210 nan 0.000 0.523 240 P HA 0.092 nan 4.420 nan 0.000 0.271 240 P C 0.278 177.503 177.300 -0.125 0.000 1.218 240 P CA -0.303 62.723 63.100 -0.122 0.000 0.780 240 P CB 0.933 32.579 31.700 -0.090 0.000 0.901 241 A N 2.666 125.443 122.820 -0.073 0.000 1.917 241 A HA -0.228 4.092 4.320 0.000 0.000 0.219 241 A C 2.218 179.756 177.584 -0.077 0.000 1.182 241 A CA 2.565 54.565 52.037 -0.063 0.000 0.633 241 A CB -1.854 17.124 19.000 -0.036 0.000 0.819 241 A HN 0.651 nan 8.150 nan 0.000 0.448 242 S N -0.724 114.935 115.700 -0.069 0.000 2.419 242 S HA -0.141 4.329 4.470 0.000 0.000 0.235 242 S C 1.594 176.136 174.600 -0.098 0.000 1.019 242 S CA 1.440 59.600 58.200 -0.067 0.000 0.982 242 S CB -0.229 62.946 63.200 -0.042 0.000 0.789 242 S HN 0.413 nan 8.310 nan 0.000 0.490 243 K N 0.848 121.166 120.400 -0.136 0.000 2.486 243 K HA 0.339 4.659 4.320 0.000 0.000 0.194 243 K C 0.304 176.798 176.600 -0.176 0.000 1.033 243 K CA 0.130 56.316 56.287 -0.168 0.000 1.004 243 K CB -0.461 31.878 32.500 -0.268 0.000 0.798 243 K HN 0.487 nan 8.250 nan 0.000 0.495 244 L N 0.330 121.460 121.223 -0.155 0.000 2.331 244 L HA 0.348 4.688 4.340 0.000 0.000 0.275 244 L C -0.353 176.411 176.870 -0.176 0.000 1.022 244 L CA -0.942 53.810 54.840 -0.147 0.000 0.812 244 L CB 2.121 44.130 42.059 -0.084 0.000 1.257 244 L HN -0.386 nan 8.230 nan 0.000 0.435 245 V N 1.935 121.719 119.914 -0.216 0.000 2.340 245 V HA 0.199 4.319 4.120 0.000 0.000 0.277 245 V C -0.384 175.747 176.094 0.063 0.000 1.017 245 V CA -0.573 61.643 62.300 -0.140 0.000 0.820 245 V CB 1.216 32.793 31.823 -0.410 0.000 1.028 245 V HN 0.702 nan 8.190 nan 0.000 0.436 246 E N 3.295 123.536 120.200 0.068 0.000 1.893 246 E HA 0.371 4.721 4.350 0.000 0.000 0.269 246 E C 1.303 177.964 176.600 0.101 0.000 1.129 246 E CA 0.034 56.487 56.400 0.088 0.000 0.904 246 E CB 1.261 30.983 29.700 0.037 0.000 1.077 246 E HN 0.807 nan 8.360 nan 0.000 0.407 247 A N 2.507 125.419 122.820 0.152 0.000 1.986 247 A HA -0.222 4.098 4.320 0.000 0.000 0.220 247 A C 1.248 178.709 177.584 -0.203 0.000 1.171 247 A CA 1.491 53.554 52.037 0.044 0.000 0.640 247 A CB -0.303 18.730 19.000 0.056 0.000 0.811 247 A HN 0.624 nan 8.150 nan 0.000 0.451 248 H N -1.950 117.092 119.070 -0.048 0.000 2.542 248 H HA 0.429 4.985 4.556 0.000 0.000 0.283 248 H C 1.177 176.454 175.328 -0.084 0.000 1.059 248 H CA 0.420 56.408 56.048 -0.100 0.000 1.162 248 H CB 0.370 30.045 29.762 -0.146 0.000 1.539 248 H HN 0.776 nan 8.280 nan 0.000 0.543 249 G N -0.016 108.794 108.800 0.016 0.000 2.545 249 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 249 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 249 G C -0.376 174.476 174.900 -0.080 0.000 1.314 249 G CA -0.302 44.774 45.100 -0.040 0.000 0.906 249 G HN 0.518 nan 8.290 nan 0.000 0.563 250 T N -1.940 112.514 114.554 -0.166 0.000 2.830 250 T HA 0.594 4.944 4.350 0.000 0.000 0.322 250 T C -0.076 174.450 174.700 -0.291 0.000 1.501 250 T CA 0.371 62.361 62.100 -0.183 0.000 1.036 250 T CB 0.912 69.745 68.868 -0.058 0.000 1.379 250 T HN 1.000 nan 8.240 nan 0.000 0.493 251 F N 1.761 121.686 119.950 -0.041 0.000 2.776 251 F HA 0.381 4.908 4.527 0.000 0.000 0.300 251 F C 2.484 178.168 175.800 -0.193 0.000 1.116 251 F CA 0.252 58.183 58.000 -0.115 0.000 1.375 251 F CB -0.165 38.674 39.000 -0.268 0.000 1.109 251 F HN 0.726 nan 8.300 nan 0.000 0.585 252 A N -0.183 122.640 122.820 0.005 0.000 2.070 252 A HA -0.013 4.307 4.320 0.000 0.000 0.220 252 A C 1.187 178.792 177.584 0.034 0.000 1.159 252 A CA 1.396 53.424 52.037 -0.016 0.000 0.656 252 A CB -0.627 18.369 19.000 -0.006 0.000 0.800 252 A HN 0.313 nan 8.150 nan 0.000 0.453 253 S N -3.281 112.454 115.700 0.058 0.000 2.579 253 S HA 0.795 5.265 4.470 0.000 0.000 0.272 253 S C -0.670 174.008 174.600 0.130 0.000 1.141 253 S CA -0.175 58.087 58.200 0.104 0.000 0.843 253 S CB 1.516 64.758 63.200 0.070 0.000 1.122 253 S HN 1.423 nan 8.310 nan 0.000 0.468 254 A N 0.763 123.702 122.820 0.198 0.000 2.527 254 A HA 0.938 5.258 4.320 0.000 0.000 0.293 254 A C -0.666 177.071 177.584 0.255 0.000 1.117 254 A CA -0.875 51.286 52.037 0.207 0.000 0.723 254 A CB 1.700 20.841 19.000 0.235 0.000 1.313 254 A HN 0.917 nan 8.150 nan 0.000 0.411 255 T N 0.451 115.121 114.554 0.194 0.000 2.881 255 T HA 0.353 4.703 4.350 0.000 0.000 0.290 255 T C -0.386 174.441 174.700 0.211 0.000 1.000 255 T CA -0.271 61.958 62.100 0.214 0.000 0.978 255 T CB 1.028 69.951 68.868 0.092 0.000 0.997 255 T HN 0.990 nan 8.240 nan 0.000 0.443 256 C N 3.904 123.387 119.300 0.305 0.000 2.596 256 C HA 0.152 4.612 4.460 0.000 0.000 0.414 256 C C 2.328 177.412 174.990 0.156 0.000 1.396 256 C CA 0.690 59.846 59.018 0.231 0.000 1.698 256 C CB -0.775 27.139 27.740 0.289 0.000 2.572 256 C HN 1.078 nan 8.230 nan 0.000 0.604 257 T N 2.555 117.208 114.554 0.165 0.000 3.085 257 T HA -0.040 4.310 4.350 0.000 0.000 0.263 257 T C 1.215 175.970 174.700 0.092 0.000 1.127 257 T CA 1.346 63.547 62.100 0.169 0.000 1.103 257 T CB -0.054 69.023 68.868 0.348 0.000 0.921 257 T HN 0.603 nan 8.240 nan 0.000 0.510 258 V N 0.775 120.739 119.914 0.083 0.000 2.743 258 V HA 0.078 4.198 4.120 0.000 0.000 0.237 258 V C 2.789 178.908 176.094 0.042 0.000 1.113 258 V CA 0.835 63.160 62.300 0.041 0.000 1.141 258 V CB 0.386 32.234 31.823 0.041 0.000 0.873 258 V HN 0.821 nan 8.190 nan 0.000 0.486 259 C N -1.567 117.774 119.300 0.068 0.000 3.065 259 C HA 0.332 4.792 4.460 0.000 0.000 0.285 259 C C 1.259 176.284 174.990 0.058 0.000 1.257 259 C CA -0.114 58.938 59.018 0.057 0.000 1.691 259 C CB 0.554 28.333 27.740 0.065 0.000 2.089 259 C HN 0.579 nan 8.230 nan 0.000 0.630 260 Q N -0.146 119.703 119.800 0.083 0.000 2.393 260 Q HA -0.193 4.147 4.340 0.000 0.000 0.181 260 Q C 0.356 176.395 176.000 0.065 0.000 0.594 260 Q CA 1.628 57.471 55.803 0.067 0.000 1.339 260 Q CB -1.630 27.128 28.738 0.033 0.000 1.164 260 Q HN 0.935 nan 8.270 nan 0.000 0.974 261 R N 2.263 122.809 120.500 0.077 0.000 2.484 261 R HA 0.226 4.566 4.340 0.000 0.000 0.293 261 R C -2.261 173.993 176.300 -0.076 0.000 1.023 261 R CA -0.922 55.156 56.100 -0.036 0.000 1.037 261 R CB 0.526 30.774 30.300 -0.087 0.000 0.951 261 R HN -0.186 nan 8.270 nan 0.000 0.418 262 P HA 0.119 nan 4.420 nan 0.000 0.275 262 P C -1.196 175.922 177.300 -0.303 0.000 1.227 262 P CA 0.179 63.226 63.100 -0.089 0.000 0.781 262 P CB 0.476 32.134 31.700 -0.071 0.000 0.906 263 F N 3.092 123.071 119.950 0.049 0.000 2.551 263 F HA 0.438 4.965 4.527 0.000 0.000 0.316 263 F C -2.097 173.742 175.800 0.065 0.000 1.089 263 F CA -2.604 55.433 58.000 0.062 0.000 0.915 263 F CB 1.760 40.810 39.000 0.084 0.000 1.186 263 F HN 0.143 nan 8.300 nan 0.000 0.456 264 P HA 0.133 nan 4.420 nan 0.000 0.276 264 P C 0.828 178.262 177.300 0.223 0.000 1.235 264 P CA 0.072 63.276 63.100 0.172 0.000 0.772 264 P CB 0.977 32.753 31.700 0.126 0.000 0.871 265 G N 3.432 112.343 108.800 0.185 0.000 2.606 265 G HA2 -0.332 3.628 3.960 0.000 0.000 0.223 265 G HA3 -0.332 3.628 3.960 0.000 0.000 0.223 265 G C 1.064 176.152 174.900 0.314 0.000 1.106 265 G CA 0.946 46.181 45.100 0.225 0.000 0.745 265 G HN 0.474 nan 8.290 nan 0.000 0.597 266 E N 0.549 120.882 120.200 0.221 0.000 2.265 266 E HA -0.005 4.346 4.350 0.000 0.000 0.196 266 E C 1.922 178.628 176.600 0.177 0.000 0.996 266 E CA 1.017 57.538 56.400 0.202 0.000 0.832 266 E CB -0.147 29.634 29.700 0.135 0.000 0.756 266 E HN 0.332 nan 8.360 nan 0.000 0.491 267 D N -0.203 120.314 120.400 0.195 0.000 2.312 267 D HA -0.042 4.598 4.640 0.000 0.000 0.211 267 D C 1.472 177.831 176.300 0.098 0.000 0.964 267 D CA 0.652 54.756 54.000 0.173 0.000 0.877 267 D CB 0.107 41.087 40.800 0.301 0.000 0.924 267 D HN 0.424 nan 8.370 nan 0.000 0.515 268 I N -2.983 117.651 120.570 0.107 0.000 4.082 268 I HA 0.297 4.467 4.170 0.000 0.000 0.337 268 I C 1.851 177.937 176.117 -0.052 0.000 1.352 268 I CA -0.396 60.910 61.300 0.010 0.000 1.097 268 I CB 0.279 38.281 38.000 0.003 0.000 1.048 268 I HN -0.232 nan 8.210 nan 0.000 0.393 269 R N 2.277 122.780 120.500 0.004 0.000 2.083 269 R HA -0.143 4.197 4.340 0.000 0.000 0.237 269 R C 2.328 178.533 176.300 -0.158 0.000 1.137 269 R CA 2.022 58.044 56.100 -0.129 0.000 0.951 269 R CB -0.226 30.123 30.300 0.082 0.000 0.851 269 R HN 0.517 nan 8.270 nan 0.000 0.434 270 A N 1.416 124.190 122.820 -0.077 0.000 1.865 270 A HA -0.226 4.094 4.320 0.000 0.000 0.217 270 A C 1.746 179.259 177.584 -0.117 0.000 1.191 270 A CA 2.041 54.030 52.037 -0.080 0.000 0.623 270 A CB -0.737 18.236 19.000 -0.046 0.000 0.826 270 A HN 0.429 nan 8.150 nan 0.000 0.444 271 D N -0.279 120.042 120.400 -0.131 0.000 2.104 271 D HA -0.123 4.517 4.640 0.000 0.000 0.194 271 D C 2.121 178.299 176.300 -0.203 0.000 0.994 271 D CA 1.605 55.507 54.000 -0.163 0.000 0.830 271 D CB -0.654 40.032 40.800 -0.191 0.000 0.959 271 D HN 0.209 nan 8.370 nan 0.000 0.452 272 V N 1.178 120.942 119.914 -0.250 0.000 2.287 272 V HA -0.259 3.861 4.120 0.000 0.000 0.248 272 V C 2.334 178.292 176.094 -0.228 0.000 1.053 272 V CA 1.334 63.471 62.300 -0.272 0.000 1.027 272 V CB -0.373 31.171 31.823 -0.465 0.000 0.646 272 V HN 0.198 nan 8.190 nan 0.000 0.447 273 M N -0.234 119.227 119.600 -0.231 0.000 2.460 273 M HA 0.034 4.514 4.480 0.000 0.000 0.263 273 M C 1.766 178.002 176.300 -0.106 0.000 1.071 273 M CA 1.384 56.591 55.300 -0.154 0.000 1.096 273 M CB -1.347 31.176 32.600 -0.128 0.000 1.408 273 M HN 0.396 nan 8.290 nan 0.000 0.463 274 A N -1.028 121.726 122.820 -0.109 0.000 2.500 274 A HA 0.199 4.519 4.320 0.000 0.000 0.267 274 A C 0.248 177.784 177.584 -0.080 0.000 1.290 274 A CA -0.164 51.823 52.037 -0.082 0.000 0.928 274 A CB -0.186 18.768 19.000 -0.077 0.000 1.066 274 A HN 0.488 nan 8.150 nan 0.000 0.516 275 D N -0.265 120.083 120.400 -0.087 0.000 2.911 275 D HA -0.150 4.490 4.640 0.000 0.000 0.227 275 D C -0.090 176.153 176.300 -0.096 0.000 1.164 275 D CA 1.047 55.006 54.000 -0.069 0.000 0.782 275 D CB -0.684 40.099 40.800 -0.029 0.000 1.094 275 D HN 0.644 nan 8.370 nan 0.000 0.425 276 R N -0.109 120.304 120.500 -0.145 0.000 2.532 276 R HA 0.513 4.853 4.340 0.000 0.000 0.295 276 R C 0.102 176.224 176.300 -0.297 0.000 0.968 276 R CA -0.840 55.158 56.100 -0.171 0.000 0.916 276 R CB 1.812 32.029 30.300 -0.138 0.000 1.124 276 R HN -0.179 nan 8.270 nan 0.000 0.463 277 V N 4.609 124.333 119.914 -0.316 0.000 2.479 277 V HA 0.086 4.206 4.120 0.000 0.000 0.281 277 V C -1.914 173.923 176.094 -0.428 0.000 1.031 277 V CA -1.399 60.589 62.300 -0.520 0.000 1.038 277 V CB 0.362 31.992 31.823 -0.323 0.000 0.981 277 V HN 0.633 nan 8.190 nan 0.000 0.478 278 P HA 0.233 nan 4.420 nan 0.000 0.266 278 P C -0.275 176.905 177.300 -0.201 0.000 1.215 278 P CA 0.139 63.056 63.100 -0.306 0.000 0.763 278 P CB 0.345 31.884 31.700 -0.269 0.000 0.806 279 R N 2.155 122.562 120.500 -0.155 0.000 2.532 279 R HA 0.425 4.765 4.340 0.000 0.000 0.295 279 R C -0.239 176.000 176.300 -0.100 0.000 0.968 279 R CA -0.747 55.293 56.100 -0.099 0.000 0.916 279 R CB 1.326 31.586 30.300 -0.067 0.000 1.124 279 R HN 0.508 nan 8.270 nan 0.000 0.463 280 C N 4.974 124.242 119.300 -0.053 0.000 2.576 280 C HA 0.241 4.701 4.460 0.000 0.000 0.401 280 C C -1.139 173.893 174.990 0.070 0.000 1.314 280 C CA -1.860 57.161 59.018 0.005 0.000 1.855 280 C CB 0.151 27.954 27.740 0.105 0.000 2.537 280 C HN 0.668 nan 8.230 nan 0.000 0.578 281 P HA -0.128 nan 4.420 nan 0.000 0.216 281 P C 1.575 178.930 177.300 0.091 0.000 1.150 281 P CA 1.335 64.496 63.100 0.102 0.000 0.843 281 P CB 0.054 31.843 31.700 0.147 0.000 0.787 282 V N -0.407 119.578 119.914 0.120 0.000 2.302 282 V HA -0.169 3.952 4.120 0.000 0.000 0.243 282 V C 2.370 178.502 176.094 0.062 0.000 1.036 282 V CA 2.259 64.609 62.300 0.083 0.000 1.020 282 V CB -0.996 30.880 31.823 0.088 0.000 0.657 282 V HN 0.293 nan 8.190 nan 0.000 0.453 283 C N -2.094 117.248 119.300 0.070 0.000 3.559 283 C HA 0.429 4.889 4.460 0.000 0.000 0.314 283 C C 1.777 176.790 174.990 0.038 0.000 1.419 283 C CA 0.503 59.550 59.018 0.048 0.000 1.775 283 C CB 0.075 27.845 27.740 0.050 0.000 2.430 283 C HN 0.807 nan 8.230 nan 0.000 0.686 284 T N -2.057 112.522 114.554 0.041 0.000 5.979 284 T HA -0.099 4.251 4.350 0.000 0.000 0.273 284 T C 0.627 175.339 174.700 0.020 0.000 2.195 284 T CA 1.430 63.543 62.100 0.021 0.000 3.693 284 T CB -2.640 66.235 68.868 0.011 0.000 0.944 284 T HN 1.859 nan 8.240 nan 0.000 1.117 285 G N 0.437 109.261 108.800 0.040 0.000 2.699 285 G HA2 0.482 4.442 3.960 0.000 0.000 0.246 285 G HA3 0.482 4.442 3.960 0.000 0.000 0.246 285 G C 0.169 175.109 174.900 0.067 0.000 1.219 285 G CA -0.037 45.098 45.100 0.058 0.000 0.866 285 G HN 0.991 nan 8.290 nan 0.000 0.572 286 V N 0.178 120.165 119.914 0.122 0.000 2.585 286 V HA 0.082 4.202 4.120 0.000 0.000 0.296 286 V C 0.485 176.688 176.094 0.183 0.000 1.035 286 V CA -0.184 62.209 62.300 0.155 0.000 1.084 286 V CB 1.300 33.275 31.823 0.254 0.000 0.953 286 V HN 0.398 nan 8.190 nan 0.000 0.483 287 V N 6.351 126.331 119.914 0.110 0.000 2.348 287 V HA 0.275 4.395 4.120 0.000 0.000 0.270 287 V C 0.277 176.527 176.094 0.261 0.000 1.037 287 V CA -0.503 61.840 62.300 0.072 0.000 0.872 287 V CB 1.023 32.694 31.823 -0.253 0.000 1.002 287 V HN 0.851 nan 8.190 nan 0.000 0.464 288 K N 7.204 127.730 120.400 0.211 0.000 2.156 288 K HA 0.484 4.804 4.320 0.000 0.000 0.271 288 K C -2.645 173.999 176.600 0.074 0.000 0.995 288 K CA -1.953 54.406 56.287 0.120 0.000 0.890 288 K CB 1.524 33.851 32.500 -0.288 0.000 1.073 288 K HN 0.311 nan 8.250 nan 0.000 0.454 289 P HA 0.005 nan 4.420 nan 0.000 0.269 289 P C -0.934 176.322 177.300 -0.074 0.000 1.209 289 P CA -0.076 63.110 63.100 0.143 0.000 0.776 289 P CB 0.463 32.375 31.700 0.354 0.000 0.876 290 D N 2.061 122.422 120.400 -0.065 0.000 2.826 290 D HA 0.046 4.686 4.640 0.000 0.000 0.247 290 D C 0.380 176.587 176.300 -0.154 0.000 1.238 290 D CA 0.556 54.489 54.000 -0.111 0.000 0.894 290 D CB -0.528 40.239 40.800 -0.054 0.000 1.100 290 D HN 0.138 nan 8.370 nan 0.000 0.453 291 I N 0.963 121.416 120.570 -0.194 0.000 2.472 291 I HA 0.069 4.239 4.170 0.000 0.000 0.290 291 I C 0.695 176.816 176.117 0.008 0.000 1.016 291 I CA -0.611 60.624 61.300 -0.108 0.000 1.348 291 I CB 1.420 39.409 38.000 -0.019 0.000 1.417 291 I HN -0.251 nan 8.210 nan 0.000 0.521 292 V N 6.889 126.852 119.914 0.081 0.000 2.530 292 V HA 0.192 4.312 4.120 0.000 0.000 0.282 292 V C 0.130 176.408 176.094 0.307 0.000 1.048 292 V CA -0.188 62.169 62.300 0.094 0.000 0.997 292 V CB 0.769 32.588 31.823 -0.007 0.000 0.987 292 V HN 0.324 nan 8.190 nan 0.000 0.477 293 F N 3.027 122.898 119.950 -0.131 0.000 2.457 293 F HA 0.595 5.122 4.527 0.000 0.000 0.330 293 F C 0.287 176.026 175.800 -0.102 0.000 1.069 293 F CA -1.910 56.036 58.000 -0.091 0.000 1.009 293 F CB 0.788 39.717 39.000 -0.118 0.000 1.276 293 F HN 0.285 nan 8.300 nan 0.000 0.492 294 F N 0.967 121.017 119.950 0.167 0.000 2.607 294 F HA 0.329 4.856 4.527 0.000 0.000 0.374 294 F C 1.383 177.253 175.800 0.116 0.000 1.104 294 F CA 1.600 59.662 58.000 0.102 0.000 1.296 294 F CB -0.189 38.861 39.000 0.083 0.000 1.085 294 F HN 0.658 nan 8.300 nan 0.000 0.584 295 G N 1.645 110.602 108.800 0.263 0.000 2.284 295 G HA2 -0.270 3.690 3.960 0.000 0.000 0.247 295 G HA3 -0.270 3.690 3.960 0.000 0.000 0.247 295 G C 0.276 175.236 174.900 0.099 0.000 1.012 295 G CA 0.032 45.233 45.100 0.168 0.000 0.618 295 G HN 0.580 nan 8.290 nan 0.000 0.521 296 E N 1.997 122.247 120.200 0.083 0.000 2.374 296 E HA 0.454 4.804 4.350 0.000 0.000 0.260 296 E C -1.837 174.759 176.600 -0.006 0.000 1.101 296 E CA -1.228 55.192 56.400 0.033 0.000 0.907 296 E CB 0.631 30.341 29.700 0.016 0.000 1.014 296 E HN 0.300 nan 8.360 nan 0.000 0.427 297 P HA 0.063 nan 4.420 nan 0.000 0.274 297 P C -0.234 177.022 177.300 -0.073 0.000 1.237 297 P CA -0.216 62.862 63.100 -0.037 0.000 0.793 297 P CB 0.589 32.280 31.700 -0.016 0.000 0.977 298 L N 2.503 123.655 121.223 -0.119 0.000 2.516 298 L HA 0.044 4.384 4.340 0.000 0.000 0.288 298 L C -1.693 175.138 176.870 -0.066 0.000 1.246 298 L CA -1.218 53.514 54.840 -0.181 0.000 0.844 298 L CB -0.482 41.372 42.059 -0.342 0.000 1.106 298 L HN 0.301 nan 8.230 nan 0.000 0.509 299 P HA -0.008 nan 4.420 nan 0.000 0.266 299 P C -0.029 177.338 177.300 0.111 0.000 1.195 299 P CA -0.001 63.120 63.100 0.036 0.000 0.768 299 P CB 0.492 32.222 31.700 0.050 0.000 0.838 300 Q N 1.876 121.725 119.800 0.081 0.000 2.077 300 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 300 Q C 1.862 177.944 176.000 0.135 0.000 0.989 300 Q CA 1.590 57.452 55.803 0.097 0.000 0.853 300 Q CB -0.286 28.484 28.738 0.054 0.000 0.907 300 Q HN 0.402 nan 8.270 nan 0.000 0.418 301 R N -0.168 120.399 120.500 0.112 0.000 2.211 301 R HA -0.184 4.156 4.340 0.000 0.000 0.240 301 R C 1.974 178.381 176.300 0.179 0.000 1.144 301 R CA 1.135 57.294 56.100 0.098 0.000 0.992 301 R CB -0.461 29.866 30.300 0.046 0.000 0.869 301 R HN 0.250 nan 8.270 nan 0.000 0.462 302 F N 1.421 121.446 119.950 0.125 0.000 2.192 302 F HA -0.178 4.349 4.527 0.000 0.000 0.301 302 F C 1.666 177.648 175.800 0.304 0.000 1.079 302 F CA 1.312 59.461 58.000 0.249 0.000 1.303 302 F CB -0.056 39.062 39.000 0.197 0.000 1.024 302 F HN -0.046 nan 8.300 nan 0.000 0.494 303 L N -0.068 121.271 121.223 0.193 0.000 2.549 303 L HA -0.182 4.159 4.340 0.000 0.000 0.229 303 L C 2.031 178.799 176.870 -0.170 0.000 1.158 303 L CA 0.345 55.154 54.840 -0.052 0.000 0.842 303 L CB -0.661 41.403 42.059 0.009 0.000 0.952 303 L HN 0.256 nan 8.230 nan 0.000 0.452 304 L N -0.384 120.829 121.223 -0.017 0.000 2.450 304 L HA -0.214 4.127 4.340 0.000 0.000 0.224 304 L C 2.523 179.444 176.870 0.084 0.000 1.149 304 L CA 0.770 55.623 54.840 0.022 0.000 0.816 304 L CB -0.632 41.449 42.059 0.038 0.000 0.932 304 L HN 0.503 nan 8.230 nan 0.000 0.449 305 H N -1.935 117.181 119.070 0.076 0.000 2.456 305 H HA -0.093 4.463 4.556 0.000 0.000 0.296 305 H C 1.871 177.261 175.328 0.103 0.000 1.079 305 H CA 1.337 57.447 56.048 0.103 0.000 1.322 305 H CB -0.886 28.615 29.762 -0.435 0.000 1.388 305 H HN 0.088 nan 8.280 nan 0.000 0.538 306 V N 1.183 120.859 119.914 -0.397 0.000 2.490 306 V HA -0.214 3.906 4.120 0.000 0.000 0.250 306 V C 2.515 178.600 176.094 -0.016 0.000 1.061 306 V CA 1.529 63.710 62.300 -0.198 0.000 1.064 306 V CB -0.591 31.088 31.823 -0.240 0.000 0.670 306 V HN 0.667 nan 8.190 nan 0.000 0.461 307 V N -3.489 116.425 119.914 -0.000 0.000 3.431 307 V HA 0.157 4.277 4.120 0.000 0.000 0.253 307 V C 1.814 177.936 176.094 0.047 0.000 1.184 307 V CA 0.900 63.213 62.300 0.021 0.000 1.104 307 V CB -0.144 31.678 31.823 -0.002 0.000 0.799 307 V HN 0.321 nan 8.190 nan 0.000 0.462 308 D N 0.857 121.311 120.400 0.091 0.000 2.120 308 D HA 0.035 4.675 4.640 0.000 0.000 0.202 308 D C 1.880 178.146 176.300 -0.058 0.000 0.972 308 D CA 1.426 55.440 54.000 0.023 0.000 0.837 308 D CB -0.220 40.628 40.800 0.081 0.000 0.989 308 D HN 0.473 nan 8.370 nan 0.000 0.469 309 F N 0.640 120.587 119.950 -0.006 0.000 2.113 309 F HA -0.003 4.524 4.527 0.000 0.000 0.297 309 F C -0.629 175.161 175.800 -0.017 0.000 1.103 309 F CA 0.672 58.651 58.000 -0.035 0.000 1.248 309 F CB -1.743 37.205 39.000 -0.086 0.000 0.999 309 F HN 0.055 nan 8.300 nan 0.000 0.475 310 P HA -0.208 nan 4.420 nan 0.000 0.222 310 P C 1.552 178.877 177.300 0.042 0.000 1.142 310 P CA 1.612 64.762 63.100 0.083 0.000 0.788 310 P CB -0.157 31.582 31.700 0.064 0.000 0.767 311 M N -2.380 117.232 119.600 0.021 0.000 2.421 311 M HA 0.311 4.791 4.480 0.000 0.000 0.258 311 M C 0.462 176.751 176.300 -0.020 0.000 1.122 311 M CA -0.026 55.274 55.300 -0.001 0.000 1.078 311 M CB 0.388 32.984 32.600 -0.006 0.000 1.380 311 M HN -0.279 nan 8.290 nan 0.000 0.499 312 A N 1.784 124.576 122.820 -0.047 0.000 2.531 312 A HA 0.074 4.394 4.320 0.000 0.000 0.236 312 A C 0.209 177.779 177.584 -0.023 0.000 1.062 312 A CA 0.614 52.611 52.037 -0.067 0.000 0.760 312 A CB -0.092 18.829 19.000 -0.132 0.000 0.995 312 A HN 0.689 nan 8.150 nan 0.000 0.501 313 D N -0.255 120.136 120.400 -0.015 0.000 2.469 313 D HA 0.343 4.984 4.640 0.000 0.000 0.213 313 D C -0.234 176.071 176.300 0.008 0.000 1.135 313 D CA -0.061 53.941 54.000 0.002 0.000 0.834 313 D CB 0.115 40.920 40.800 0.007 0.000 1.009 313 D HN 0.331 nan 8.370 nan 0.000 0.507 314 L N -0.041 121.183 121.223 0.002 0.000 2.466 314 L HA 0.626 4.966 4.340 0.000 0.000 0.258 314 L C -2.369 174.503 176.870 0.003 0.000 0.973 314 L CA -1.098 53.750 54.840 0.014 0.000 0.826 314 L CB 2.340 44.417 42.059 0.029 0.000 1.372 314 L HN -0.009 nan 8.230 nan 0.000 0.409 315 L N 4.408 125.645 121.223 0.022 0.000 2.372 315 L HA 0.675 5.015 4.340 0.000 0.000 0.274 315 L C -1.847 175.056 176.870 0.056 0.000 0.988 315 L CA -0.292 54.564 54.840 0.028 0.000 0.833 315 L CB 1.553 43.641 42.059 0.048 0.000 1.236 315 L HN 0.672 nan 8.230 nan 0.000 0.410 316 L N 6.261 127.525 121.223 0.069 0.000 2.287 316 L HA 0.613 4.953 4.340 0.000 0.000 0.287 316 L C -0.882 176.054 176.870 0.110 0.000 1.022 316 L CA 0.089 54.989 54.840 0.100 0.000 0.814 316 L CB 1.281 43.420 42.059 0.133 0.000 1.217 316 L HN 0.543 nan 8.230 nan 0.000 0.420 317 I N 5.839 126.472 120.570 0.104 0.000 2.389 317 I HA 0.424 4.594 4.170 0.000 0.000 0.288 317 I C -0.825 175.357 176.117 0.108 0.000 0.999 317 I CA -0.227 61.144 61.300 0.118 0.000 1.129 317 I CB 1.296 39.360 38.000 0.106 0.000 1.288 317 I HN 0.327 nan 8.210 nan 0.000 0.444 318 L N 5.464 126.758 121.223 0.120 0.000 2.362 318 L HA 0.570 4.911 4.340 0.000 0.000 0.275 318 L C 0.850 177.765 176.870 0.075 0.000 0.998 318 L CA -0.926 53.966 54.840 0.087 0.000 0.820 318 L CB 1.848 43.957 42.059 0.084 0.000 1.270 318 L HN 0.868 nan 8.230 nan 0.000 0.415 319 G N 1.517 110.345 108.800 0.047 0.000 2.412 319 G HA2 -0.248 3.712 3.960 0.000 0.000 0.297 319 G HA3 -0.248 3.712 3.960 0.000 0.000 0.297 319 G C 0.074 174.999 174.900 0.042 0.000 0.965 319 G CA 0.965 46.084 45.100 0.030 0.000 1.134 319 G HN 0.741 nan 8.290 nan 0.000 0.511 320 T N -1.842 112.749 114.554 0.061 0.000 2.916 320 T HA 0.628 4.979 4.350 0.000 0.000 0.298 320 T C 1.429 176.165 174.700 0.059 0.000 1.031 320 T CA 0.660 62.799 62.100 0.066 0.000 0.993 320 T CB 1.343 70.292 68.868 0.135 0.000 1.045 320 T HN 1.126 nan 8.240 nan 0.000 0.454 321 S N 4.275 119.996 115.700 0.035 0.000 2.515 321 S HA 0.081 4.551 4.470 0.000 0.000 0.231 321 S C 1.297 175.924 174.600 0.046 0.000 0.987 321 S CA 0.308 58.526 58.200 0.029 0.000 0.936 321 S CB -1.057 62.147 63.200 0.006 0.000 0.766 321 S HN 0.961 nan 8.310 nan 0.000 0.528 322 L N 0.568 121.840 121.223 0.081 0.000 3.762 322 L HA -0.259 4.081 4.340 0.000 0.000 0.460 322 L C 1.067 177.971 176.870 0.057 0.000 1.255 322 L CA 0.742 55.647 54.840 0.109 0.000 0.783 322 L CB -1.702 40.415 42.059 0.095 0.000 1.600 322 L HN 0.487 nan 8.230 nan 0.000 0.862 323 E N -0.840 119.383 120.200 0.038 0.000 2.110 323 E HA 0.085 4.435 4.350 0.000 0.000 0.193 323 E C 0.685 177.290 176.600 0.008 0.000 0.950 323 E CA 0.121 56.524 56.400 0.005 0.000 0.840 323 E CB 0.364 30.058 29.700 -0.011 0.000 0.809 323 E HN 0.293 nan 8.360 nan 0.000 0.465 324 V N 3.632 123.560 119.914 0.023 0.000 2.540 324 V HA -0.037 4.083 4.120 0.000 0.000 0.297 324 V C 0.394 176.521 176.094 0.055 0.000 1.024 324 V CA 0.348 62.663 62.300 0.026 0.000 1.105 324 V CB 0.504 32.338 31.823 0.019 0.000 0.938 324 V HN 0.151 nan 8.190 nan 0.000 0.482 325 E N 7.478 127.685 120.200 0.011 0.000 2.318 325 E HA 0.280 4.630 4.350 0.000 0.000 0.265 325 E C -1.468 175.114 176.600 -0.029 0.000 1.069 325 E CA -1.900 54.500 56.400 -0.000 0.000 0.893 325 E CB 0.780 30.460 29.700 -0.033 0.000 1.076 325 E HN 0.460 nan 8.360 nan 0.000 0.414 326 P HA 0.026 nan 4.420 nan 0.000 0.251 326 P C 1.314 178.657 177.300 0.072 0.000 1.223 326 P CA 0.114 63.208 63.100 -0.009 0.000 0.796 326 P CB 0.087 31.780 31.700 -0.012 0.000 1.068 327 F N 2.507 122.455 119.950 -0.005 0.000 2.082 327 F HA -0.337 4.190 4.527 0.000 0.000 0.298 327 F C 2.310 178.094 175.800 -0.027 0.000 1.091 327 F CA 2.271 60.309 58.000 0.065 0.000 1.230 327 F CB -0.716 38.322 39.000 0.062 0.000 0.983 327 F HN 0.002 nan 8.300 nan 0.000 0.485 328 A N -0.587 122.324 122.820 0.152 0.000 1.865 328 A HA -0.208 4.112 4.320 0.000 0.000 0.217 328 A C 2.211 179.733 177.584 -0.103 0.000 1.191 328 A CA 2.113 54.177 52.037 0.046 0.000 0.623 328 A CB -1.327 17.702 19.000 0.048 0.000 0.826 328 A HN 0.424 nan 8.150 nan 0.000 0.444 329 S N 0.265 115.888 115.700 -0.129 0.000 2.584 329 S HA 0.006 4.476 4.470 0.000 0.000 0.240 329 S C 1.527 175.955 174.600 -0.286 0.000 0.975 329 S CA 0.798 58.898 58.200 -0.167 0.000 0.949 329 S CB -0.439 62.675 63.200 -0.142 0.000 0.761 329 S HN 0.476 nan 8.310 nan 0.000 0.536 330 L N 1.777 122.741 121.223 -0.432 0.000 2.046 330 L HA -0.128 4.212 4.340 0.000 0.000 0.208 330 L C 3.069 179.621 176.870 -0.529 0.000 1.077 330 L CA 1.702 56.083 54.840 -0.764 0.000 0.747 330 L CB -1.398 40.008 42.059 -1.089 0.000 0.896 330 L HN 0.512 nan 8.230 nan 0.000 0.432 331 T N -3.524 110.870 114.554 -0.267 0.000 2.946 331 T HA -0.185 4.166 4.350 0.000 0.000 0.271 331 T C 1.572 176.240 174.700 -0.053 0.000 1.104 331 T CA 0.988 63.039 62.100 -0.083 0.000 1.114 331 T CB -0.227 68.625 68.868 -0.026 0.000 0.867 331 T HN 0.251 nan 8.240 nan 0.000 0.513 332 E N 1.293 121.431 120.200 -0.103 0.000 2.274 332 E HA 0.144 4.494 4.350 0.000 0.000 0.194 332 E C 2.218 178.790 176.600 -0.047 0.000 0.996 332 E CA 0.977 57.348 56.400 -0.049 0.000 0.840 332 E CB -0.361 29.307 29.700 -0.054 0.000 0.772 332 E HN 0.770 nan 8.360 nan 0.000 0.491 333 A N 1.118 123.867 122.820 -0.119 0.000 2.251 333 A HA 0.082 4.402 4.320 0.000 0.000 0.209 333 A C 1.189 178.812 177.584 0.065 0.000 1.187 333 A CA 0.021 52.002 52.037 -0.093 0.000 0.823 333 A CB -0.227 18.594 19.000 -0.299 0.000 0.846 333 A HN 0.075 nan 8.150 nan 0.000 0.486 334 V N -2.413 117.569 119.914 0.114 0.000 2.785 334 V HA 0.491 4.612 4.120 0.000 0.000 0.300 334 V C 0.226 176.361 176.094 0.068 0.000 1.062 334 V CA -1.371 61.004 62.300 0.124 0.000 1.029 334 V CB 0.504 32.402 31.823 0.125 0.000 1.024 334 V HN 0.430 nan 8.190 nan 0.000 0.477 335 R N 2.412 122.945 120.500 0.056 0.000 2.756 335 R HA 0.125 4.465 4.340 0.000 0.000 0.264 335 R C 1.776 178.096 176.300 0.034 0.000 1.026 335 R CA 0.580 56.703 56.100 0.038 0.000 1.121 335 R CB 0.338 30.656 30.300 0.031 0.000 0.999 335 R HN 1.055 nan 8.270 nan 0.000 0.449 336 S N -0.179 115.536 115.700 0.026 0.000 2.428 336 S HA -0.144 4.327 4.470 0.000 0.000 0.230 336 S C 1.626 176.238 174.600 0.019 0.000 1.014 336 S CA 0.971 59.185 58.200 0.022 0.000 0.957 336 S CB -0.134 63.075 63.200 0.015 0.000 0.784 336 S HN 0.688 nan 8.310 nan 0.000 0.499 337 S N 0.818 116.528 115.700 0.017 0.000 2.603 337 S HA 0.162 4.632 4.470 0.000 0.000 0.229 337 S C 0.387 174.997 174.600 0.017 0.000 0.972 337 S CA -0.246 57.963 58.200 0.014 0.000 0.935 337 S CB -0.676 62.531 63.200 0.012 0.000 0.769 337 S HN 0.315 nan 8.310 nan 0.000 0.536 338 V N 4.899 124.826 119.914 0.022 0.000 2.348 338 V HA 0.340 4.460 4.120 0.000 0.000 0.270 338 V C -2.115 173.995 176.094 0.026 0.000 1.037 338 V CA -2.285 60.029 62.300 0.024 0.000 0.872 338 V CB 0.697 32.537 31.823 0.028 0.000 1.002 338 V HN 0.259 nan 8.190 nan 0.000 0.464 339 P HA 0.112 nan 4.420 nan 0.000 0.265 339 P C -0.606 176.712 177.300 0.030 0.000 1.193 339 P CA 0.052 63.166 63.100 0.023 0.000 0.765 339 P CB 0.584 32.295 31.700 0.019 0.000 0.823 340 R N 2.340 122.861 120.500 0.034 0.000 2.310 340 R HA 0.475 4.815 4.340 0.000 0.000 0.324 340 R C -0.459 175.865 176.300 0.040 0.000 0.955 340 R CA -1.083 55.042 56.100 0.042 0.000 0.830 340 R CB 1.031 31.360 30.300 0.048 0.000 1.154 340 R HN 0.366 nan 8.270 nan 0.000 0.458 341 L N 4.937 126.187 121.223 0.045 0.000 2.272 341 L HA 0.413 4.753 4.340 0.000 0.000 0.289 341 L C -1.366 175.534 176.870 0.050 0.000 1.032 341 L CA -0.837 54.028 54.840 0.041 0.000 0.810 341 L CB 1.231 43.314 42.059 0.040 0.000 1.205 341 L HN 0.508 nan 8.230 nan 0.000 0.422 342 L N 6.855 128.103 121.223 0.042 0.000 2.313 342 L HA 0.626 4.966 4.340 0.000 0.000 0.283 342 L C -1.086 175.806 176.870 0.036 0.000 1.013 342 L CA -0.017 54.852 54.840 0.047 0.000 0.816 342 L CB 1.168 43.254 42.059 0.046 0.000 1.236 342 L HN 0.605 nan 8.230 nan 0.000 0.419 343 I N 5.588 126.181 120.570 0.039 0.000 2.420 343 I HA 0.494 4.664 4.170 0.000 0.000 0.282 343 I C -0.651 175.482 176.117 0.026 0.000 1.019 343 I CA -0.250 61.064 61.300 0.024 0.000 1.130 343 I CB 1.209 39.216 38.000 0.012 0.000 1.262 343 I HN 0.732 nan 8.210 nan 0.000 0.454 344 N N 3.510 122.224 118.700 0.023 0.000 3.043 344 N HA 0.300 5.040 4.740 0.000 0.000 0.243 344 N C 0.478 175.999 175.510 0.019 0.000 1.347 344 N CA -0.644 52.419 53.050 0.023 0.000 0.896 344 N CB 1.718 40.224 38.487 0.033 0.000 1.501 344 N HN 0.191 nan 8.380 nan 0.000 0.504 345 R N 0.017 120.526 120.500 0.015 0.000 2.154 345 R HA -0.103 4.237 4.340 0.000 0.000 0.248 345 R C -0.560 175.750 176.300 0.018 0.000 1.155 345 R CA 2.133 58.242 56.100 0.015 0.000 0.979 345 R CB -0.908 29.398 30.300 0.009 0.000 0.869 345 R HN 0.852 nan 8.270 nan 0.000 0.452 346 D N -3.164 117.248 120.400 0.020 0.000 2.710 346 D HA 0.105 4.745 4.640 0.000 0.000 0.276 346 D C -1.289 175.028 176.300 0.029 0.000 1.267 346 D CA -0.788 53.226 54.000 0.023 0.000 0.772 346 D CB 0.419 41.231 40.800 0.020 0.000 1.299 346 D HN -0.151 nan 8.370 nan 0.000 0.421 347 L N 1.074 122.316 121.223 0.032 0.000 2.319 347 L HA 0.656 4.996 4.340 0.000 0.000 0.280 347 L C -0.570 176.328 176.870 0.047 0.000 1.099 347 L CA -0.129 54.735 54.840 0.040 0.000 0.828 347 L CB 0.684 42.766 42.059 0.038 0.000 1.150 347 L HN 0.654 nan 8.230 nan 0.000 0.442 348 V N 2.883 122.829 119.914 0.053 0.000 3.178 348 V HA 1.010 5.130 4.120 0.000 0.000 0.302 348 V C 0.306 176.433 176.094 0.056 0.000 1.262 348 V CA -0.163 62.167 62.300 0.051 0.000 1.030 348 V CB 0.787 32.633 31.823 0.039 0.000 1.074 348 V HN 1.332 nan 8.190 nan 0.000 0.438 349 G N 3.071 111.898 108.800 0.045 0.000 2.564 349 G HA2 -0.185 3.775 3.960 0.000 0.000 0.273 349 G HA3 -0.185 3.775 3.960 0.000 0.000 0.273 349 G C -1.327 173.606 174.900 0.055 0.000 1.242 349 G CA 0.512 45.627 45.100 0.025 0.000 0.951 349 G HN 0.897 nan 8.290 nan 0.000 0.564 350 P HA 0.022 nan 4.420 nan 0.000 0.219 350 P C 2.145 179.500 177.300 0.091 0.000 1.146 350 P CA 1.284 64.409 63.100 0.040 0.000 0.808 350 P CB -0.082 31.612 31.700 -0.011 0.000 0.779 351 L N -1.505 119.765 121.223 0.078 0.000 2.217 351 L HA -0.066 4.275 4.340 0.000 0.000 0.211 351 L C 2.336 179.262 176.870 0.093 0.000 1.107 351 L CA 1.368 56.256 54.840 0.080 0.000 0.783 351 L CB -0.947 41.150 42.059 0.062 0.000 0.919 351 L HN -0.010 nan 8.230 nan 0.000 0.442 352 A N -0.759 122.130 122.820 0.114 0.000 1.930 352 A HA -0.201 4.119 4.320 0.000 0.000 0.215 352 A C 2.141 179.835 177.584 0.184 0.000 1.176 352 A CA 0.585 52.698 52.037 0.127 0.000 0.632 352 A CB -0.654 18.422 19.000 0.127 0.000 0.819 352 A HN 0.606 nan 8.150 nan 0.000 0.445 353 W N 0.277 121.574 121.300 -0.006 0.000 2.407 353 W HA -0.022 4.638 4.660 0.000 0.000 0.305 353 W C -0.058 176.573 176.519 0.187 0.000 1.196 353 W CA 1.293 58.637 57.345 -0.001 0.000 1.311 353 W CB -0.052 29.303 29.460 -0.174 0.000 1.135 353 W HN 0.443 nan 8.180 nan 0.000 0.514 354 H N 0.366 119.464 119.070 0.046 0.000 2.541 354 H HA 0.241 4.797 4.556 0.000 0.000 0.246 354 H C -2.299 173.017 175.328 -0.021 0.000 1.341 354 H CA -2.161 53.848 56.048 -0.065 0.000 1.469 354 H CB 0.661 30.432 29.762 0.015 0.000 1.472 354 H HN -0.232 nan 8.280 nan 0.000 0.503 355 P HA 0.080 nan 4.420 nan 0.000 0.271 355 P C -0.038 177.276 177.300 0.023 0.000 1.216 355 P CA -0.053 63.071 63.100 0.040 0.000 0.771 355 P CB 1.064 32.770 31.700 0.009 0.000 0.864 356 R N 0.858 121.375 120.500 0.028 0.000 2.643 356 R HA 0.282 4.622 4.340 0.000 0.000 0.272 356 R C 1.528 177.832 176.300 0.006 0.000 0.995 356 R CA -0.434 55.675 56.100 0.015 0.000 1.032 356 R CB 0.797 31.113 30.300 0.026 0.000 1.126 356 R HN 0.491 nan 8.270 nan 0.000 0.505 357 S N 0.926 116.625 115.700 -0.001 0.000 2.500 357 S HA -0.085 4.385 4.470 0.000 0.000 0.239 357 S C 0.986 175.587 174.600 0.002 0.000 0.989 357 S CA 0.772 58.970 58.200 -0.003 0.000 0.951 357 S CB 0.123 63.319 63.200 -0.007 0.000 0.759 357 S HN 0.471 nan 8.310 nan 0.000 0.523 358 R N 1.123 121.628 120.500 0.008 0.000 2.509 358 R HA 0.341 4.681 4.340 0.000 0.000 0.300 358 R C -0.985 175.324 176.300 0.015 0.000 0.985 358 R CA -0.242 55.864 56.100 0.010 0.000 1.092 358 R CB -0.368 29.939 30.300 0.012 0.000 1.237 358 R HN 0.412 nan 8.270 nan 0.000 0.546 359 D N 1.012 121.422 120.400 0.017 0.000 2.382 359 D HA 0.148 4.788 4.640 0.000 0.000 0.245 359 D C -0.147 176.163 176.300 0.017 0.000 1.120 359 D CA 0.150 54.163 54.000 0.022 0.000 0.890 359 D CB 1.891 42.708 40.800 0.028 0.000 1.201 359 D HN -0.272 nan 8.370 nan 0.000 0.433 360 V N 1.174 121.099 119.914 0.019 0.000 2.483 360 V HA 0.584 4.705 4.120 0.000 0.000 0.297 360 V C -0.243 175.860 176.094 0.016 0.000 1.027 360 V CA -0.920 61.387 62.300 0.012 0.000 0.855 360 V CB 1.732 33.559 31.823 0.007 0.000 0.995 360 V HN 0.665 nan 8.190 nan 0.000 0.424 361 A N 3.843 126.672 122.820 0.013 0.000 2.256 361 A HA 0.685 5.005 4.320 0.000 0.000 0.317 361 A C -0.225 177.365 177.584 0.010 0.000 1.318 361 A CA -0.522 51.525 52.037 0.016 0.000 0.894 361 A CB 0.975 19.987 19.000 0.019 0.000 1.165 361 A HN 0.802 nan 8.150 nan 0.000 0.525 362 Q N 3.531 123.336 119.800 0.008 0.000 2.963 362 Q HA 0.471 4.811 4.340 0.000 0.000 0.262 362 Q C -1.001 175.005 176.000 0.010 0.000 1.318 362 Q CA 0.020 55.825 55.803 0.003 0.000 1.089 362 Q CB -0.612 28.122 28.738 -0.007 0.000 1.424 362 Q HN 0.695 nan 8.270 nan 0.000 0.560 363 L N 1.438 122.669 121.223 0.013 0.000 2.461 363 L HA 0.633 4.973 4.340 0.000 0.000 0.272 363 L C 1.147 178.030 176.870 0.021 0.000 1.197 363 L CA 0.636 55.486 54.840 0.017 0.000 0.836 363 L CB 0.378 42.446 42.059 0.016 0.000 1.105 363 L HN 0.761 nan 8.230 nan 0.000 0.477 364 G N 1.881 110.696 108.800 0.025 0.000 2.250 364 G HA2 -0.152 3.808 3.960 0.000 0.000 0.196 364 G HA3 -0.152 3.808 3.960 0.000 0.000 0.196 364 G C -1.494 173.432 174.900 0.042 0.000 1.308 364 G CA -0.468 44.655 45.100 0.039 0.000 1.207 364 G HN 0.626 nan 8.290 nan 0.000 0.505 365 D N -0.267 120.178 120.400 0.076 0.000 2.256 365 D HA 0.552 5.192 4.640 0.000 0.000 0.250 365 D C 1.644 177.939 176.300 -0.007 0.000 1.093 365 D CA 0.267 54.285 54.000 0.031 0.000 0.882 365 D CB 1.735 42.563 40.800 0.046 0.000 1.185 365 D HN 0.371 nan 8.370 nan 0.000 0.437 366 V N 3.512 123.402 119.914 -0.040 0.000 2.307 366 V HA -0.195 3.926 4.120 0.000 0.000 0.245 366 V C 2.309 178.363 176.094 -0.067 0.000 1.045 366 V CA 1.170 63.446 62.300 -0.040 0.000 1.024 366 V CB -0.400 31.402 31.823 -0.035 0.000 0.651 366 V HN 0.564 nan 8.190 nan 0.000 0.449 367 V N -0.053 119.788 119.914 -0.121 0.000 2.287 367 V HA -0.331 3.789 4.120 0.000 0.000 0.248 367 V C 2.261 178.296 176.094 -0.099 0.000 1.053 367 V CA 2.488 64.707 62.300 -0.134 0.000 1.027 367 V CB -0.944 30.775 31.823 -0.174 0.000 0.646 367 V HN 0.670 nan 8.190 nan 0.000 0.447 368 H N -0.154 118.902 119.070 -0.023 0.000 2.321 368 H HA -0.072 4.484 4.556 0.000 0.000 0.300 368 H C 2.388 177.685 175.328 -0.053 0.000 1.087 368 H CA 1.206 57.235 56.048 -0.030 0.000 1.319 368 H CB -0.534 29.215 29.762 -0.022 0.000 1.379 368 H HN 0.485 nan 8.280 nan 0.000 0.501 369 G N 0.478 109.319 108.800 0.069 0.000 2.491 369 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 369 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 369 G C 1.834 176.687 174.900 -0.079 0.000 1.180 369 G CA 1.428 46.524 45.100 -0.006 0.000 0.774 369 G HN 0.242 nan 8.290 nan 0.000 0.562 370 V N 0.823 120.675 119.914 -0.103 0.000 2.252 370 V HA -0.237 3.884 4.120 0.000 0.000 0.249 370 V C 2.679 178.630 176.094 -0.238 0.000 1.056 370 V CA 2.433 64.598 62.300 -0.224 0.000 1.022 370 V CB -0.668 31.057 31.823 -0.164 0.000 0.641 370 V HN 0.488 nan 8.190 nan 0.000 0.445 371 E N 0.075 120.213 120.200 -0.103 0.000 2.110 371 E HA -0.175 4.175 4.350 0.000 0.000 0.193 371 E C 2.386 178.941 176.600 -0.076 0.000 0.988 371 E CA 1.507 57.871 56.400 -0.060 0.000 0.804 371 E CB -0.186 29.529 29.700 0.024 0.000 0.745 371 E HN 0.592 nan 8.360 nan 0.000 0.458 372 S N 1.100 116.757 115.700 -0.072 0.000 2.356 372 S HA -0.167 4.303 4.470 0.000 0.000 0.223 372 S C 1.947 176.468 174.600 -0.132 0.000 1.032 372 S CA 0.860 59.012 58.200 -0.080 0.000 1.005 372 S CB -0.267 62.896 63.200 -0.062 0.000 0.867 372 S HN 0.170 nan 8.310 nan 0.000 0.449 373 L N 2.042 123.150 121.223 -0.191 0.000 2.046 373 L HA -0.031 4.309 4.340 0.000 0.000 0.208 373 L C 2.200 178.872 176.870 -0.330 0.000 1.077 373 L CA 1.491 56.172 54.840 -0.265 0.000 0.747 373 L CB -0.707 41.153 42.059 -0.332 0.000 0.896 373 L HN 0.121 nan 8.230 nan 0.000 0.432 374 V N 0.148 119.861 119.914 -0.335 0.000 2.332 374 V HA -0.297 3.823 4.120 0.000 0.000 0.248 374 V C 2.523 178.534 176.094 -0.138 0.000 1.055 374 V CA 2.202 64.371 62.300 -0.219 0.000 1.038 374 V CB -0.617 31.160 31.823 -0.076 0.000 0.651 374 V HN 0.564 nan 8.190 nan 0.000 0.450 375 E N -0.126 120.012 120.200 -0.104 0.000 2.047 375 E HA -0.176 4.174 4.350 0.000 0.000 0.191 375 E C 2.256 178.796 176.600 -0.099 0.000 0.987 375 E CA 1.115 57.477 56.400 -0.063 0.000 0.799 375 E CB -0.258 29.419 29.700 -0.039 0.000 0.752 375 E HN 0.473 nan 8.360 nan 0.000 0.449 376 L N 0.863 122.006 121.223 -0.133 0.000 2.127 376 L HA -0.204 4.136 4.340 0.000 0.000 0.211 376 L C 2.414 179.164 176.870 -0.199 0.000 1.089 376 L CA 0.848 55.606 54.840 -0.138 0.000 0.757 376 L CB -0.259 41.720 42.059 -0.134 0.000 0.899 376 L HN 0.146 nan 8.230 nan 0.000 0.434 377 L N -0.619 120.397 121.223 -0.346 0.000 2.217 377 L HA 0.026 4.366 4.340 0.000 0.000 0.211 377 L C 1.322 177.951 176.870 -0.400 0.000 1.107 377 L CA 0.670 55.143 54.840 -0.612 0.000 0.783 377 L CB -0.556 40.656 42.059 -1.412 0.000 0.919 377 L HN 0.452 nan 8.230 nan 0.000 0.442 378 G N -1.244 107.454 108.800 -0.170 0.000 2.289 378 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 378 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 378 G C -0.145 174.958 174.900 0.338 0.000 1.089 378 G CA -0.063 45.074 45.100 0.062 0.000 0.939 378 G HN 0.340 nan 8.290 nan 0.000 0.499 379 W N -0.569 120.764 121.300 0.055 0.000 2.862 379 W HA 0.286 4.946 4.660 0.000 0.000 0.376 379 W C 1.750 178.306 176.519 0.061 0.000 1.028 379 W CA 0.332 57.719 57.345 0.070 0.000 1.757 379 W CB -0.769 28.761 29.460 0.116 0.000 1.128 379 W HN 0.258 nan 8.180 nan 0.000 0.566 380 T N 0.173 114.871 114.554 0.241 0.000 2.759 380 T HA -0.235 4.115 4.350 0.000 0.000 0.269 380 T C 1.575 176.350 174.700 0.124 0.000 1.042 380 T CA 2.056 64.249 62.100 0.155 0.000 1.140 380 T CB 0.207 69.132 68.868 0.095 0.000 0.864 380 T HN -0.042 nan 8.240 nan 0.000 0.455 381 E N 1.153 121.419 120.200 0.111 0.000 2.086 381 E HA -0.043 4.307 4.350 0.000 0.000 0.190 381 E C 2.156 178.793 176.600 0.061 0.000 0.975 381 E CA 1.025 57.469 56.400 0.072 0.000 0.813 381 E CB -0.209 29.525 29.700 0.058 0.000 0.768 381 E HN 0.640 nan 8.360 nan 0.000 0.457 382 E N -0.185 120.058 120.200 0.072 0.000 2.118 382 E HA -0.250 4.100 4.350 0.000 0.000 0.195 382 E C 1.837 178.454 176.600 0.029 0.000 0.992 382 E CA 1.493 57.905 56.400 0.020 0.000 0.804 382 E CB -0.228 29.450 29.700 -0.037 0.000 0.741 382 E HN 0.270 nan 8.360 nan 0.000 0.458 383 M N 0.034 119.696 119.600 0.103 0.000 2.700 383 M HA 0.019 4.499 4.480 0.000 0.000 0.249 383 M C 1.658 177.992 176.300 0.056 0.000 1.082 383 M CA 0.942 56.312 55.300 0.118 0.000 1.077 383 M CB 0.163 32.894 32.600 0.218 0.000 1.477 383 M HN -0.055 nan 8.290 nan 0.000 0.529 384 R N -0.120 120.401 120.500 0.036 0.000 2.102 384 R HA 0.076 4.416 4.340 0.000 0.000 0.208 384 R C 1.516 177.807 176.300 -0.014 0.000 1.131 384 R CA 1.433 57.542 56.100 0.016 0.000 1.054 384 R CB -0.175 30.143 30.300 0.029 0.000 0.954 384 R HN 0.395 nan 8.270 nan 0.000 0.465 385 D N 1.149 121.541 120.400 -0.014 0.000 2.106 385 D HA -0.229 4.411 4.640 0.000 0.000 0.191 385 D C 1.843 178.112 176.300 -0.052 0.000 0.997 385 D CA 1.364 55.348 54.000 -0.028 0.000 0.834 385 D CB -0.542 40.243 40.800 -0.025 0.000 0.956 385 D HN 0.190 nan 8.370 nan 0.000 0.448 386 L N 1.260 122.448 121.223 -0.058 0.000 2.012 386 L HA -0.161 4.180 4.340 0.000 0.000 0.210 386 L C 2.229 178.976 176.870 -0.205 0.000 1.073 386 L CA 1.502 56.286 54.840 -0.092 0.000 0.748 386 L CB -0.575 41.452 42.059 -0.053 0.000 0.891 386 L HN -0.092 nan 8.230 nan 0.000 0.431 387 V N -0.242 119.532 119.914 -0.233 0.000 2.759 387 V HA -0.213 3.907 4.120 0.000 0.000 0.256 387 V C 2.423 178.366 176.094 -0.251 0.000 1.080 387 V CA 1.759 63.817 62.300 -0.403 0.000 1.101 387 V CB -0.855 30.830 31.823 -0.230 0.000 0.698 387 V HN 0.588 nan 8.190 nan 0.000 0.477 388 Q N 0.156 119.875 119.800 -0.136 0.000 2.036 388 Q HA -0.041 4.299 4.340 0.000 0.000 0.195 388 Q C 2.441 178.400 176.000 -0.069 0.000 0.971 388 Q CA 0.877 56.633 55.803 -0.078 0.000 0.826 388 Q CB -0.240 28.472 28.738 -0.044 0.000 0.896 388 Q HN 0.533 nan 8.270 nan 0.000 0.449 389 R N 0.760 121.222 120.500 -0.063 0.000 2.174 389 R HA -0.233 4.107 4.340 0.000 0.000 0.253 389 R C 1.861 178.135 176.300 -0.042 0.000 1.165 389 R CA 1.658 57.732 56.100 -0.044 0.000 0.984 389 R CB -0.171 30.105 30.300 -0.040 0.000 0.873 389 R HN 0.211 nan 8.270 nan 0.000 0.456 390 E N -0.499 119.653 120.200 -0.081 0.000 2.290 390 E HA -0.003 4.348 4.350 0.000 0.000 0.197 390 E C 1.305 177.895 176.600 -0.017 0.000 0.948 390 E CA 0.961 57.327 56.400 -0.057 0.000 0.895 390 E CB 0.393 30.012 29.700 -0.135 0.000 0.865 390 E HN 0.249 nan 8.360 nan 0.000 0.486 391 T N -1.230 113.295 114.554 -0.049 0.000 3.072 391 T HA 0.035 4.385 4.350 0.000 0.000 0.266 391 T C 1.762 176.467 174.700 0.009 0.000 1.127 391 T CA 0.656 62.760 62.100 0.007 0.000 1.107 391 T CB -0.105 68.765 68.868 0.004 0.000 0.910 391 T HN 0.241 nan 8.240 nan 0.000 0.513 392 G N 1.959 110.756 108.800 -0.005 0.000 2.422 392 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 392 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 392 G C 1.558 176.465 174.900 0.011 0.000 1.140 392 G CA 0.357 45.458 45.100 0.001 0.000 0.775 392 G HN 0.460 nan 8.290 nan 0.000 0.545 393 K N -0.220 120.190 120.400 0.018 0.000 2.020 393 K HA 0.235 4.555 4.320 0.000 0.000 0.206 393 K C 1.246 177.866 176.600 0.033 0.000 1.038 393 K CA -0.046 56.257 56.287 0.026 0.000 0.947 393 K CB -0.356 32.163 32.500 0.032 0.000 0.744 393 K HN 0.166 nan 8.250 nan 0.000 0.442 394 L N 0.000 121.251 121.223 0.046 0.000 2.949 394 L HA 0.000 4.340 4.340 0.000 0.000 0.249 394 L CA 0.000 54.870 54.840 0.050 0.000 0.813 394 L CB 0.000 42.104 42.059 0.075 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502