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 2ds0_1_B DATA FIRST_RESID 131 DATA SEQUENCE PKFFYIKSEL NGKVLDIGGQ NPAPGSKIIT WDQKKGPTAV NQLWYTDQQG DATA SEQUENCE VIRSKLNDFA IDASHEQIET QPFDPNNPKR AWIVSGNTIA QLSDRDNVLG DATA SEQUENCE VIKSDKGASA HICAWKQHGG PNQKFIIESE 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 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P C 0.000 176.872 177.300 -0.713 0.000 1.155 131 P CA 0.000 62.834 63.100 -0.443 0.000 0.800 131 P CB 0.000 31.590 31.700 -0.183 0.000 0.726 132 K N 0.301 120.460 120.400 -0.401 0.000 2.322 132 K HA 0.477 4.795 4.320 -0.004 0.000 0.283 132 K C -1.065 175.341 176.600 -0.324 0.000 1.042 132 K CA -0.189 55.948 56.287 -0.251 0.000 0.958 132 K CB 0.122 32.630 32.500 0.012 0.000 0.984 132 K HN 0.022 nan 8.250 nan 0.000 0.473 133 F N 4.912 124.937 119.950 0.126 0.000 2.480 133 F HA 0.494 5.019 4.527 -0.005 0.000 0.329 133 F C -0.248 175.612 175.800 0.099 0.000 1.091 133 F CA -0.676 57.322 58.000 -0.003 0.000 0.972 133 F CB 1.102 40.031 39.000 -0.118 0.000 1.150 133 F HN 0.442 nan 8.300 nan 0.000 0.467 134 F N -0.310 119.798 119.950 0.263 0.000 2.662 134 F HA 0.723 5.251 4.527 0.002 0.000 0.312 134 F C -1.961 173.984 175.800 0.243 0.000 1.113 134 F CA -2.016 56.118 58.000 0.224 0.000 0.951 134 F CB 0.834 39.968 39.000 0.223 0.000 1.344 134 F HN 0.281 nan 8.300 nan 0.000 0.462 135 Y N 1.231 121.828 120.300 0.495 0.000 2.403 135 Y HA 0.681 5.228 4.550 -0.005 0.000 0.323 135 Y C 0.015 176.217 175.900 0.503 0.000 1.226 135 Y CA -0.959 57.407 58.100 0.444 0.000 1.235 135 Y CB 1.454 40.091 38.460 0.294 0.000 1.248 135 Y HN 0.472 nan 8.280 nan 0.000 0.489 136 I N 2.629 123.539 120.570 0.567 0.000 2.437 136 I HA 0.243 4.410 4.170 -0.004 0.000 0.279 136 I C -0.582 175.743 176.117 0.348 0.000 1.028 136 I CA -0.683 60.812 61.300 0.325 0.000 1.142 136 I CB 1.022 39.008 38.000 -0.024 0.000 1.266 136 I HN 0.425 nan 8.210 nan 0.000 0.461 137 K N 4.755 125.361 120.400 0.344 0.000 2.227 137 K HA 0.322 4.639 4.320 -0.004 0.000 0.280 137 K C 0.030 176.814 176.600 0.306 0.000 1.041 137 K CA -0.275 56.185 56.287 0.290 0.000 0.905 137 K CB 1.334 33.936 32.500 0.170 0.000 1.068 137 K HN 0.497 nan 8.250 nan 0.000 0.470 138 S N 3.409 119.258 115.700 0.249 0.000 2.488 138 S HA 0.035 4.502 4.470 -0.004 0.000 0.278 138 S C 0.677 175.208 174.600 -0.114 0.000 1.259 138 S CA -0.160 58.019 58.200 -0.035 0.000 1.061 138 S CB 0.606 63.817 63.200 0.018 0.000 0.910 138 S HN 0.742 nan 8.310 nan 0.000 0.491 139 E N 3.341 123.400 120.200 -0.235 0.000 2.347 139 E HA -0.106 4.242 4.350 -0.004 0.000 0.196 139 E C 1.552 178.078 176.600 -0.123 0.000 1.008 139 E CA 0.427 56.742 56.400 -0.142 0.000 0.852 139 E CB -0.057 29.553 29.700 -0.150 0.000 0.783 139 E HN 0.666 nan 8.360 nan 0.000 0.505 140 L N 2.229 123.357 121.223 -0.160 0.000 2.027 140 L HA -0.172 4.165 4.340 -0.004 0.000 0.206 140 L C 1.343 178.178 176.870 -0.058 0.000 1.074 140 L CA 1.982 56.762 54.840 -0.101 0.000 0.745 140 L CB -0.061 41.938 42.059 -0.100 0.000 0.898 140 L HN 0.152 nan 8.230 nan 0.000 0.433 141 N N -2.100 116.573 118.700 -0.045 0.000 2.160 141 N HA 0.218 4.955 4.740 -0.004 0.000 0.226 141 N C 1.122 176.619 175.510 -0.021 0.000 1.256 141 N CA 0.507 53.541 53.050 -0.027 0.000 0.890 141 N CB 0.282 38.760 38.487 -0.014 0.000 1.116 141 N HN 0.292 nan 8.380 nan 0.000 0.517 142 G N 0.117 108.907 108.800 -0.016 0.000 2.189 142 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.267 142 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.267 142 G C -0.173 174.734 174.900 0.012 0.000 0.975 142 G CA 0.727 45.822 45.100 -0.007 0.000 0.644 142 G HN 0.506 nan 8.290 nan 0.000 0.537 143 K N -0.309 120.112 120.400 0.036 0.000 2.132 143 K HA 0.713 5.030 4.320 -0.004 0.000 0.241 143 K C 0.561 177.256 176.600 0.159 0.000 1.000 143 K CA -0.297 56.033 56.287 0.073 0.000 0.911 143 K CB 2.258 34.795 32.500 0.062 0.000 1.093 143 K HN 0.574 nan 8.250 nan 0.000 0.460 144 V N -1.333 118.715 119.914 0.223 0.000 2.881 144 V HA 0.432 4.550 4.120 -0.004 0.000 0.316 144 V C -0.097 176.208 176.094 0.351 0.000 1.070 144 V CA -1.245 61.242 62.300 0.311 0.000 0.976 144 V CB 1.010 33.057 31.823 0.373 0.000 1.038 144 V HN 0.562 nan 8.190 nan 0.000 0.446 145 L N 2.938 124.376 121.223 0.360 0.000 2.540 145 L HA 0.294 4.631 4.340 -0.004 0.000 0.276 145 L C -0.005 177.147 176.870 0.470 0.000 1.212 145 L CA 0.869 55.916 54.840 0.346 0.000 0.893 145 L CB 0.080 42.247 42.059 0.180 0.000 1.138 145 L HN 0.910 nan 8.230 nan 0.000 0.491 146 D N 3.772 124.395 120.400 0.371 0.000 2.990 146 D HA 0.224 4.861 4.640 -0.004 0.000 0.227 146 D C -0.816 175.584 176.300 0.167 0.000 1.249 146 D CA -0.551 53.600 54.000 0.252 0.000 0.891 146 D CB 2.082 43.026 40.800 0.241 0.000 1.647 146 D HN 0.111 nan 8.370 nan 0.000 0.530 147 I N 2.763 123.367 120.570 0.057 0.000 2.347 147 I HA 0.214 4.381 4.170 -0.004 0.000 0.294 147 I C 1.563 177.652 176.117 -0.047 0.000 1.090 147 I CA -0.327 60.987 61.300 0.022 0.000 1.314 147 I CB -0.081 37.885 38.000 -0.057 0.000 1.423 147 I HN 0.436 nan 8.210 nan 0.000 0.503 148 G N 4.553 113.340 108.800 -0.021 0.000 2.138 148 G HA2 0.201 4.158 3.960 -0.004 0.000 0.244 148 G HA3 0.201 4.158 3.960 -0.004 0.000 0.244 148 G C 1.128 175.954 174.900 -0.123 0.000 1.166 148 G CA 0.325 45.377 45.100 -0.081 0.000 0.902 148 G HN 1.222 nan 8.290 nan 0.000 0.460 149 G N 1.692 110.365 108.800 -0.212 0.000 2.166 149 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.260 149 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.260 149 G C 0.764 175.566 174.900 -0.163 0.000 0.986 149 G CA 0.835 45.823 45.100 -0.188 0.000 0.683 149 G HN 1.641 nan 8.290 nan 0.000 0.527 150 Q N -2.191 117.504 119.800 -0.175 0.000 2.460 150 Q HA -0.237 4.100 4.340 -0.004 0.000 0.248 150 Q C 0.433 176.353 176.000 -0.133 0.000 0.847 150 Q CA 0.875 56.582 55.803 -0.159 0.000 1.214 150 Q CB -1.449 27.197 28.738 -0.153 0.000 1.523 150 Q HN 0.659 nan 8.270 nan 0.000 0.602 151 N N 1.894 120.530 118.700 -0.106 0.000 2.427 151 N HA 0.038 4.775 4.740 -0.004 0.000 0.269 151 N C -1.366 174.087 175.510 -0.094 0.000 1.235 151 N CA -1.254 51.749 53.050 -0.079 0.000 0.934 151 N CB 0.858 39.320 38.487 -0.042 0.000 1.121 151 N HN 0.105 nan 8.380 nan 0.000 0.480 152 P HA 0.091 nan 4.420 nan 0.000 0.255 152 P C -0.173 177.027 177.300 -0.167 0.000 1.248 152 P CA 0.053 63.029 63.100 -0.207 0.000 0.807 152 P CB 0.259 31.828 31.700 -0.218 0.000 1.150 153 A N 2.509 125.316 122.820 -0.022 0.000 2.366 153 A HA 0.460 4.777 4.320 -0.004 0.000 0.249 153 A C -2.108 175.631 177.584 0.259 0.000 1.084 153 A CA -1.470 50.627 52.037 0.099 0.000 0.794 153 A CB -0.760 18.279 19.000 0.064 0.000 1.034 153 A HN 0.067 nan 8.150 nan 0.000 0.491 154 P HA 0.241 nan 4.420 nan 0.000 0.272 154 P C 0.679 178.065 177.300 0.144 0.000 1.223 154 P CA 1.293 64.575 63.100 0.304 0.000 0.784 154 P CB 0.702 32.464 31.700 0.103 0.000 0.923 155 G N 0.842 109.699 108.800 0.095 0.000 2.147 155 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.244 155 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.244 155 G C 0.040 174.987 174.900 0.078 0.000 1.005 155 G CA -0.052 45.083 45.100 0.060 0.000 0.713 155 G HN 0.580 nan 8.290 nan 0.000 0.515 156 S N 0.839 116.601 115.700 0.103 0.000 2.465 156 S HA 0.450 4.917 4.470 -0.004 0.000 0.279 156 S C 0.689 175.338 174.600 0.083 0.000 1.201 156 S CA -0.204 58.045 58.200 0.081 0.000 1.053 156 S CB 0.997 64.240 63.200 0.071 0.000 0.953 156 S HN 0.773 nan 8.310 nan 0.000 0.488 157 K N 2.972 123.414 120.400 0.070 0.000 2.485 157 K HA 0.219 4.536 4.320 -0.004 0.000 0.277 157 K C -0.740 175.917 176.600 0.095 0.000 0.990 157 K CA 0.125 56.460 56.287 0.080 0.000 0.994 157 K CB 0.229 32.773 32.500 0.074 0.000 0.906 157 K HN 0.460 nan 8.250 nan 0.000 0.488 158 I N 4.634 125.270 120.570 0.110 0.000 2.336 158 I HA 0.320 4.488 4.170 -0.004 0.000 0.292 158 I C 0.316 176.522 176.117 0.148 0.000 0.991 158 I CA -0.981 60.404 61.300 0.141 0.000 1.227 158 I CB 0.949 39.028 38.000 0.132 0.000 1.366 158 I HN 0.705 nan 8.210 nan 0.000 0.466 159 I N 2.011 122.686 120.570 0.175 0.000 3.516 159 I HA 0.700 4.868 4.170 -0.004 0.000 0.297 159 I C -0.265 175.996 176.117 0.240 0.000 1.139 159 I CA -0.694 60.730 61.300 0.205 0.000 1.020 159 I CB 2.239 40.368 38.000 0.215 0.000 1.341 159 I HN 0.464 nan 8.210 nan 0.000 0.490 160 T N -0.881 113.826 114.554 0.256 0.000 2.823 160 T HA 0.506 4.854 4.350 -0.004 0.000 0.279 160 T C -0.991 173.921 174.700 0.354 0.000 0.998 160 T CA -0.431 61.833 62.100 0.272 0.000 0.994 160 T CB 1.720 70.710 68.868 0.203 0.000 0.960 160 T HN 0.797 nan 8.240 nan 0.000 0.448 161 W N 1.801 123.171 121.300 0.116 0.000 3.118 161 W HA 0.300 4.957 4.660 -0.005 0.000 0.328 161 W C -1.442 175.127 176.519 0.084 0.000 1.239 161 W CA -0.728 56.672 57.345 0.091 0.000 1.176 161 W CB 1.654 31.168 29.460 0.089 0.000 1.433 161 W HN 0.627 nan 8.180 nan 0.000 0.562 162 D N 2.956 123.039 120.400 -0.530 0.000 2.571 162 D HA -0.106 4.531 4.640 -0.004 0.000 0.231 162 D C 0.248 176.597 176.300 0.081 0.000 1.133 162 D CA 0.940 54.776 54.000 -0.273 0.000 0.862 162 D CB 0.714 41.251 40.800 -0.439 0.000 1.179 162 D HN 0.251 nan 8.370 nan 0.000 0.474 163 Q N 2.180 122.014 119.800 0.056 0.000 2.274 163 Q HA 0.038 4.375 4.340 -0.004 0.000 0.280 163 Q C -0.436 175.632 176.000 0.113 0.000 1.047 163 Q CA 0.264 56.115 55.803 0.081 0.000 0.907 163 Q CB 0.517 29.195 28.738 -0.101 0.000 1.171 163 Q HN 0.223 nan 8.270 nan 0.000 0.381 164 K N 2.751 123.286 120.400 0.225 0.000 2.245 164 K HA 0.558 4.875 4.320 -0.004 0.000 0.234 164 K C -0.776 175.952 176.600 0.214 0.000 1.021 164 K CA -1.017 55.392 56.287 0.202 0.000 0.898 164 K CB 1.170 33.799 32.500 0.215 0.000 1.163 164 K HN 0.390 nan 8.250 nan 0.000 0.459 165 K N -0.061 120.430 120.400 0.150 0.000 2.480 165 K HA 0.564 4.881 4.320 -0.004 0.000 0.258 165 K C -0.083 176.567 176.600 0.084 0.000 0.990 165 K CA -0.486 55.887 56.287 0.145 0.000 0.857 165 K CB 1.681 34.241 32.500 0.102 0.000 1.384 165 K HN 0.843 nan 8.250 nan 0.000 0.446 166 G N 1.093 109.929 108.800 0.060 0.000 2.725 166 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.220 166 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.220 166 G C -2.000 172.886 174.900 -0.023 0.000 1.357 166 G CA -0.405 44.704 45.100 0.015 0.000 0.866 166 G HN 0.383 nan 8.290 nan 0.000 0.548 167 P HA -0.156 nan 4.420 nan 0.000 0.216 167 P C 2.296 179.541 177.300 -0.091 0.000 1.154 167 P CA 3.350 66.402 63.100 -0.079 0.000 0.865 167 P CB -0.290 31.370 31.700 -0.067 0.000 0.789 168 T N -2.939 111.580 114.554 -0.059 0.000 2.929 168 T HA -0.095 4.252 4.350 -0.004 0.000 0.271 168 T C 1.803 176.461 174.700 -0.069 0.000 1.085 168 T CA 1.107 63.169 62.100 -0.063 0.000 1.125 168 T CB -1.151 67.700 68.868 -0.028 0.000 0.874 168 T HN 0.059 nan 8.240 nan 0.000 0.494 169 A N 0.840 123.635 122.820 -0.042 0.000 2.216 169 A HA 0.181 4.499 4.320 -0.004 0.000 0.214 169 A C 2.438 179.909 177.584 -0.188 0.000 1.160 169 A CA 0.854 52.873 52.037 -0.030 0.000 0.725 169 A CB -1.043 17.994 19.000 0.063 0.000 0.784 169 A HN 0.433 nan 8.150 nan 0.000 0.472 170 V N 2.015 121.790 119.914 -0.231 0.000 2.469 170 V HA -0.226 3.892 4.120 -0.004 0.000 0.251 170 V C 1.952 177.806 176.094 -0.401 0.000 1.064 170 V CA 2.365 64.462 62.300 -0.338 0.000 1.066 170 V CB -0.775 30.867 31.823 -0.302 0.000 0.667 170 V HN 0.912 nan 8.190 nan 0.000 0.461 171 N N -0.440 118.071 118.700 -0.314 0.000 2.434 171 N HA -0.051 4.686 4.740 -0.004 0.000 0.196 171 N C 1.182 176.486 175.510 -0.342 0.000 1.183 171 N CA 0.528 53.373 53.050 -0.342 0.000 0.849 171 N CB 0.159 38.508 38.487 -0.230 0.000 0.992 171 N HN 0.697 nan 8.380 nan 0.000 0.460 172 Q N -0.097 119.501 119.800 -0.336 0.000 2.140 172 Q HA 0.370 4.707 4.340 -0.004 0.000 0.227 172 Q C -0.395 175.362 176.000 -0.406 0.000 0.798 172 Q CA -0.107 55.609 55.803 -0.144 0.000 0.987 172 Q CB 1.372 30.212 28.738 0.169 0.000 1.161 172 Q HN 0.266 nan 8.270 nan 0.000 0.480 173 L N 0.702 121.456 121.223 -0.782 0.000 2.334 173 L HA 0.564 4.901 4.340 -0.004 0.000 0.276 173 L C -1.159 175.131 176.870 -0.968 0.000 1.014 173 L CA -0.767 53.618 54.840 -0.759 0.000 0.815 173 L CB 0.949 42.644 42.059 -0.606 0.000 1.268 173 L HN 0.030 nan 8.230 nan 0.000 0.428 174 W N 1.632 122.678 121.300 -0.423 0.000 3.032 174 W HA 0.634 5.292 4.660 -0.003 0.000 0.341 174 W C -0.841 175.338 176.519 -0.567 0.000 1.202 174 W CA -0.708 56.379 57.345 -0.430 0.000 1.132 174 W CB 0.976 30.131 29.460 -0.509 0.000 1.465 174 W HN 0.341 nan 8.180 nan 0.000 0.576 175 Y N -1.542 118.679 120.300 -0.131 0.000 2.655 175 Y HA 0.823 5.370 4.550 -0.005 0.000 0.336 175 Y C -0.616 175.371 175.900 0.145 0.000 1.154 175 Y CA -1.746 56.326 58.100 -0.046 0.000 1.055 175 Y CB 0.945 39.371 38.460 -0.057 0.000 1.295 175 Y HN 0.429 nan 8.280 nan 0.000 0.465 176 T N -0.195 114.429 114.554 0.117 0.000 2.824 176 T HA 0.526 4.873 4.350 -0.004 0.000 0.280 176 T C -0.527 174.122 174.700 -0.085 0.000 0.995 176 T CA -0.586 61.488 62.100 -0.043 0.000 1.009 176 T CB 1.390 70.311 68.868 0.089 0.000 0.955 176 T HN 0.805 nan 8.240 nan 0.000 0.452 177 D N 1.892 122.167 120.400 -0.208 0.000 2.376 177 D HA 0.097 4.735 4.640 -0.004 0.000 0.268 177 D C 1.268 177.540 176.300 -0.047 0.000 1.252 177 D CA -0.518 53.422 54.000 -0.100 0.000 1.041 177 D CB 0.258 40.929 40.800 -0.216 0.000 1.109 177 D HN 0.601 nan 8.370 nan 0.000 0.552 178 Q N -1.707 118.073 119.800 -0.034 0.000 2.364 178 Q HA -0.122 4.216 4.340 -0.004 0.000 0.209 178 Q C 1.050 177.028 176.000 -0.037 0.000 0.977 178 Q CA 1.047 56.838 55.803 -0.020 0.000 0.885 178 Q CB 0.007 28.742 28.738 -0.005 0.000 0.941 178 Q HN 0.357 nan 8.270 nan 0.000 0.464 179 Q N -1.516 118.240 119.800 -0.075 0.000 2.282 179 Q HA 0.183 4.520 4.340 -0.004 0.000 0.206 179 Q C 0.776 176.736 176.000 -0.067 0.000 0.878 179 Q CA 0.629 56.394 55.803 -0.064 0.000 0.944 179 Q CB 1.111 29.808 28.738 -0.069 0.000 1.100 179 Q HN 0.414 nan 8.270 nan 0.000 0.509 180 G N -0.715 108.044 108.800 -0.070 0.000 2.176 180 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.253 180 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.253 180 G C 0.028 174.891 174.900 -0.063 0.000 0.979 180 G CA 0.145 45.215 45.100 -0.050 0.000 0.641 180 G HN 0.212 nan 8.290 nan 0.000 0.530 181 V N 2.139 121.975 119.914 -0.130 0.000 2.572 181 V HA 0.330 4.447 4.120 -0.004 0.000 0.291 181 V C 1.389 177.398 176.094 -0.142 0.000 1.039 181 V CA -0.224 61.989 62.300 -0.145 0.000 1.055 181 V CB 1.147 32.777 31.823 -0.322 0.000 0.969 181 V HN 0.332 nan 8.190 nan 0.000 0.482 182 I N 6.805 127.360 120.570 -0.025 0.000 2.618 182 I HA 0.234 4.401 4.170 -0.004 0.000 0.284 182 I C 0.487 176.591 176.117 -0.021 0.000 1.146 182 I CA 0.279 61.578 61.300 -0.001 0.000 1.425 182 I CB 0.112 38.124 38.000 0.019 0.000 1.383 182 I HN 0.529 nan 8.210 nan 0.000 0.562 183 R N 3.915 124.348 120.500 -0.111 0.000 2.795 183 R HA 0.429 4.766 4.340 -0.004 0.000 0.275 183 R C -0.773 175.642 176.300 0.191 0.000 0.981 183 R CA -0.924 55.141 56.100 -0.059 0.000 0.917 183 R CB 1.840 31.848 30.300 -0.487 0.000 1.202 183 R HN 0.576 nan 8.270 nan 0.000 0.469 184 S N 0.361 116.199 115.700 0.230 0.000 2.565 184 S HA 0.107 4.574 4.470 -0.004 0.000 0.274 184 S C 1.039 175.605 174.600 -0.057 0.000 1.309 184 S CA -0.353 57.773 58.200 -0.123 0.000 1.043 184 S CB 0.896 63.917 63.200 -0.299 0.000 0.939 184 S HN 0.624 nan 8.310 nan 0.000 0.504 185 K N 2.643 122.887 120.400 -0.261 0.000 2.288 185 K HA -0.011 4.306 4.320 -0.004 0.000 0.201 185 K C 1.702 178.117 176.600 -0.309 0.000 1.048 185 K CA 0.676 56.806 56.287 -0.262 0.000 0.956 185 K CB -0.154 32.022 32.500 -0.540 0.000 0.746 185 K HN 0.644 nan 8.250 nan 0.000 0.461 186 L N 1.763 122.777 121.223 -0.349 0.000 2.072 186 L HA -0.115 4.222 4.340 -0.004 0.000 0.205 186 L C 0.566 177.260 176.870 -0.294 0.000 1.079 186 L CA 1.835 56.481 54.840 -0.322 0.000 0.752 186 L CB -0.096 41.755 42.059 -0.346 0.000 0.906 186 L HN 0.383 nan 8.230 nan 0.000 0.436 187 N N -4.064 114.450 118.700 -0.310 0.000 2.110 187 N HA 0.071 4.808 4.740 -0.004 0.000 0.230 187 N C -0.218 175.195 175.510 -0.163 0.000 1.353 187 N CA 0.416 53.229 53.050 -0.394 0.000 0.807 187 N CB -0.122 37.813 38.487 -0.919 0.000 1.244 187 N HN 0.151 nan 8.380 nan 0.000 0.504 188 D N -0.732 119.700 120.400 0.054 0.000 3.079 188 D HA -0.184 4.454 4.640 -0.004 0.000 0.214 188 D C -0.817 175.717 176.300 0.390 0.000 1.145 188 D CA 0.796 54.958 54.000 0.269 0.000 0.958 188 D CB -1.340 39.623 40.800 0.272 0.000 1.117 188 D HN 0.222 nan 8.370 nan 0.000 0.416 189 F N 0.898 120.908 119.950 0.100 0.000 2.450 189 F HA 0.508 5.032 4.527 -0.005 0.000 0.339 189 F C 1.447 177.350 175.800 0.171 0.000 1.146 189 F CA -0.977 57.097 58.000 0.125 0.000 1.267 189 F CB 0.319 39.376 39.000 0.095 0.000 1.178 189 F HN -0.075 nan 8.300 nan 0.000 0.585 190 A N 3.072 126.102 122.820 0.350 0.000 2.248 190 A HA 0.666 4.983 4.320 -0.004 0.000 0.316 190 A C -0.227 177.523 177.584 0.277 0.000 1.101 190 A CA -0.681 51.543 52.037 0.312 0.000 0.875 190 A CB 0.370 19.610 19.000 0.400 0.000 1.207 190 A HN 0.616 nan 8.150 nan 0.000 0.504 191 I N 1.160 121.869 120.570 0.232 0.000 2.395 191 I HA 0.186 4.353 4.170 -0.004 0.000 0.289 191 I C -0.320 175.891 176.117 0.157 0.000 1.023 191 I CA 0.006 61.348 61.300 0.069 0.000 1.350 191 I CB 0.976 38.826 38.000 -0.250 0.000 1.409 191 I HN 0.610 nan 8.210 nan 0.000 0.507 192 D N 5.957 126.397 120.400 0.067 0.000 2.502 192 D HA 0.434 5.071 4.640 -0.004 0.000 0.249 192 D C -0.562 175.776 176.300 0.063 0.000 1.092 192 D CA -0.456 53.609 54.000 0.109 0.000 0.839 192 D CB 2.213 43.020 40.800 0.011 0.000 1.264 192 D HN 0.604 nan 8.370 nan 0.000 0.511 193 A N 2.972 125.916 122.820 0.207 0.000 2.793 193 A HA 0.252 4.569 4.320 -0.004 0.000 0.301 193 A C 1.275 178.960 177.584 0.169 0.000 1.172 193 A CA -0.323 51.826 52.037 0.186 0.000 0.973 193 A CB 0.130 19.365 19.000 0.392 0.000 1.164 193 A HN 0.440 nan 8.150 nan 0.000 0.542 194 S N -0.210 115.531 115.700 0.067 0.000 2.428 194 S HA 0.002 4.469 4.470 -0.004 0.000 0.230 194 S C 0.814 175.550 174.600 0.227 0.000 1.014 194 S CA 0.808 59.053 58.200 0.075 0.000 0.957 194 S CB -0.200 62.967 63.200 -0.054 0.000 0.784 194 S HN 0.836 nan 8.310 nan 0.000 0.499 195 H N -0.502 118.610 119.070 0.071 0.000 2.850 195 H HA 0.306 4.859 4.556 -0.005 0.000 0.297 195 H C 0.996 176.366 175.328 0.069 0.000 1.508 195 H CA -1.078 55.004 56.048 0.058 0.000 1.513 195 H CB 0.739 30.526 29.762 0.042 0.000 1.803 195 H HN -0.089 nan 8.280 nan 0.000 0.830 196 E N 0.589 120.908 120.200 0.198 0.000 2.012 196 E HA -0.133 4.214 4.350 -0.004 0.000 0.197 196 E C -0.076 176.614 176.600 0.150 0.000 1.007 196 E CA 1.407 57.888 56.400 0.134 0.000 0.816 196 E CB 0.105 29.847 29.700 0.072 0.000 0.762 196 E HN 0.398 nan 8.360 nan 0.000 0.451 197 Q N 0.842 120.723 119.800 0.136 0.000 2.241 197 Q HA 0.230 4.567 4.340 -0.004 0.000 0.254 197 Q C 0.049 176.112 176.000 0.104 0.000 0.917 197 Q CA -0.750 55.135 55.803 0.137 0.000 0.919 197 Q CB 1.525 30.320 28.738 0.095 0.000 1.237 197 Q HN 0.260 nan 8.270 nan 0.000 0.434 198 I N -0.108 120.499 120.570 0.062 0.000 2.836 198 I HA 0.188 4.355 4.170 -0.004 0.000 0.285 198 I C -0.054 176.073 176.117 0.016 0.000 1.174 198 I CA 0.066 61.358 61.300 -0.014 0.000 1.405 198 I CB 0.217 38.128 38.000 -0.150 0.000 1.385 198 I HN 0.851 nan 8.210 nan 0.000 0.594 199 E N 2.847 123.049 120.200 0.004 0.000 2.454 199 E HA 0.504 4.851 4.350 -0.004 0.000 0.279 199 E C -1.096 175.546 176.600 0.070 0.000 1.029 199 E CA -0.986 55.442 56.400 0.046 0.000 0.831 199 E CB 1.106 30.826 29.700 0.034 0.000 1.405 199 E HN 0.723 nan 8.360 nan 0.000 0.463 200 T N -0.377 114.259 114.554 0.136 0.000 2.913 200 T HA 0.502 4.850 4.350 -0.004 0.000 0.287 200 T C -0.170 174.608 174.700 0.129 0.000 1.008 200 T CA -0.709 61.521 62.100 0.218 0.000 1.067 200 T CB 1.146 70.231 68.868 0.362 0.000 0.996 200 T HN 0.395 nan 8.240 nan 0.000 0.513 201 Q N 1.085 120.899 119.800 0.022 0.000 2.426 201 Q HA 0.383 4.721 4.340 -0.004 0.000 0.278 201 Q C -2.999 172.682 176.000 -0.533 0.000 1.007 201 Q CA -1.861 53.773 55.803 -0.280 0.000 0.850 201 Q CB 2.473 31.117 28.738 -0.157 0.000 1.427 201 Q HN 0.537 nan 8.270 nan 0.000 0.391 202 P HA 0.049 nan 4.420 nan 0.000 0.268 202 P C -0.176 177.024 177.300 -0.166 0.000 1.205 202 P CA -0.235 62.459 63.100 -0.677 0.000 0.771 202 P CB 0.368 31.716 31.700 -0.586 0.000 0.858 203 F N 2.837 122.729 119.950 -0.098 0.000 2.602 203 F HA 0.121 4.646 4.527 -0.004 0.000 0.367 203 F C 0.451 176.224 175.800 -0.045 0.000 1.126 203 F CA 0.775 58.754 58.000 -0.035 0.000 1.321 203 F CB 0.118 39.126 39.000 0.013 0.000 1.094 203 F HN 0.215 nan 8.300 nan 0.000 0.594 204 D N 7.800 127.603 120.400 -0.996 0.000 2.575 204 D HA 0.259 4.896 4.640 -0.004 0.000 0.250 204 D C -1.992 173.684 176.300 -1.040 0.000 1.279 204 D CA -2.014 51.552 54.000 -0.722 0.000 0.925 204 D CB 1.965 42.535 40.800 -0.383 0.000 1.261 204 D HN 0.232 nan 8.370 nan 0.000 0.567 205 P HA -0.090 nan 4.420 nan 0.000 0.223 205 P C 0.315 177.468 177.300 -0.245 0.000 1.144 205 P CA 0.820 63.676 63.100 -0.406 0.000 0.783 205 P CB 0.365 32.033 31.700 -0.052 0.000 0.771 206 N N -0.809 117.750 118.700 -0.235 0.000 2.336 206 N HA 0.005 4.742 4.740 -0.004 0.000 0.189 206 N C 0.391 175.812 175.510 -0.148 0.000 1.113 206 N CA -0.209 52.752 53.050 -0.148 0.000 0.858 206 N CB -0.058 38.364 38.487 -0.108 0.000 0.970 206 N HN 0.000 nan 8.380 nan 0.000 0.471 207 N N 1.158 119.734 118.700 -0.206 0.000 2.564 207 N HA 0.212 4.949 4.740 -0.004 0.000 0.248 207 N C -2.150 173.278 175.510 -0.138 0.000 0.986 207 N CA -2.088 50.870 53.050 -0.153 0.000 0.921 207 N CB 1.518 39.909 38.487 -0.160 0.000 1.136 207 N HN -0.118 nan 8.380 nan 0.000 0.509 208 P HA -0.106 nan 4.420 nan 0.000 0.218 208 P C 0.718 177.931 177.300 -0.145 0.000 1.146 208 P CA 1.105 64.133 63.100 -0.120 0.000 0.813 208 P CB 0.434 32.075 31.700 -0.099 0.000 0.778 209 K N -0.808 119.560 120.400 -0.053 0.000 2.525 209 K HA 0.058 4.375 4.320 -0.004 0.000 0.192 209 K C 1.297 178.031 176.600 0.222 0.000 1.029 209 K CA 0.510 56.839 56.287 0.071 0.000 1.029 209 K CB -0.034 32.546 32.500 0.133 0.000 0.814 209 K HN 0.281 nan 8.250 nan 0.000 0.503 210 R N -0.285 120.266 120.500 0.085 0.000 2.472 210 R HA 0.235 4.572 4.340 -0.004 0.000 0.279 210 R C -0.099 176.377 176.300 0.293 0.000 0.953 210 R CA -0.070 56.161 56.100 0.219 0.000 1.088 210 R CB 1.060 31.392 30.300 0.053 0.000 1.197 210 R HN -0.095 nan 8.270 nan 0.000 0.536 211 A N 0.891 123.714 122.820 0.005 0.000 2.394 211 A HA 0.410 4.727 4.320 -0.004 0.000 0.333 211 A C -1.468 175.879 177.584 -0.394 0.000 1.397 211 A CA -0.467 51.573 52.037 0.004 0.000 0.884 211 A CB -0.019 18.995 19.000 0.023 0.000 1.147 211 A HN 0.231 nan 8.150 nan 0.000 0.505 212 W N 2.584 123.894 121.300 0.018 0.000 2.632 212 W HA 0.675 5.330 4.660 -0.008 0.000 0.328 212 W C 0.070 176.551 176.519 -0.065 0.000 1.044 212 W CA -0.595 56.723 57.345 -0.044 0.000 1.225 212 W CB 1.397 30.804 29.460 -0.088 0.000 1.396 212 W HN 0.652 nan 8.180 nan 0.000 0.499 213 I N -0.414 120.215 120.570 0.099 0.000 3.002 213 I HA 0.788 4.955 4.170 -0.004 0.000 0.310 213 I C -0.997 175.133 176.117 0.022 0.000 1.087 213 I CA -1.530 59.790 61.300 0.033 0.000 1.017 213 I CB 1.733 39.722 38.000 -0.018 0.000 1.226 213 I HN -0.010 nan 8.210 nan 0.000 0.443 214 V N 2.838 122.741 119.914 -0.018 0.000 2.385 214 V HA 0.325 4.443 4.120 -0.004 0.000 0.269 214 V C 0.044 176.106 176.094 -0.054 0.000 1.043 214 V CA 0.016 62.279 62.300 -0.061 0.000 0.906 214 V CB 0.847 32.578 31.823 -0.154 0.000 0.995 214 V HN 0.783 nan 8.190 nan 0.000 0.467 215 S N 4.229 119.909 115.700 -0.033 0.000 2.395 215 S HA 0.643 5.110 4.470 -0.004 0.000 0.207 215 S C 0.770 175.358 174.600 -0.020 0.000 1.454 215 S CA 0.090 58.273 58.200 -0.028 0.000 1.211 215 S CB 1.046 64.236 63.200 -0.017 0.000 1.093 215 S HN 1.395 nan 8.310 nan 0.000 0.472 216 G N 3.771 112.552 108.800 -0.032 0.000 2.595 216 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.297 216 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.297 216 G C 0.246 175.143 174.900 -0.005 0.000 1.181 216 G CA 0.229 45.316 45.100 -0.021 0.000 0.963 216 G HN 0.566 nan 8.290 nan 0.000 0.541 217 N N 1.839 120.550 118.700 0.017 0.000 2.234 217 N HA 0.260 4.998 4.740 -0.004 0.000 0.227 217 N C -0.337 175.240 175.510 0.111 0.000 1.151 217 N CA 0.732 53.815 53.050 0.055 0.000 0.865 217 N CB 0.996 39.498 38.487 0.027 0.000 1.066 217 N HN 0.502 nan 8.380 nan 0.000 0.515 218 T N 1.163 115.765 114.554 0.080 0.000 2.863 218 T HA 0.453 4.800 4.350 -0.004 0.000 0.285 218 T C -0.096 174.640 174.700 0.060 0.000 1.009 218 T CA -0.396 61.764 62.100 0.100 0.000 0.989 218 T CB 2.048 70.942 68.868 0.042 0.000 1.004 218 T HN -0.123 nan 8.240 nan 0.000 0.455 219 I N 3.031 123.630 120.570 0.047 0.000 2.337 219 I HA 0.552 4.719 4.170 -0.004 0.000 0.285 219 I C 0.377 176.601 176.117 0.178 0.000 1.041 219 I CA -0.782 60.511 61.300 -0.011 0.000 1.199 219 I CB 0.101 37.923 38.000 -0.298 0.000 1.370 219 I HN 0.707 nan 8.210 nan 0.000 0.470 220 A N 6.037 128.974 122.820 0.196 0.000 2.330 220 A HA 0.551 4.869 4.320 -0.004 0.000 0.329 220 A C -0.098 177.484 177.584 -0.003 0.000 1.135 220 A CA -0.638 51.506 52.037 0.179 0.000 0.817 220 A CB 1.329 20.349 19.000 0.033 0.000 1.269 220 A HN 0.669 nan 8.150 nan 0.000 0.469 221 Q N 0.851 120.421 119.800 -0.383 0.000 2.293 221 Q HA 0.201 4.538 4.340 -0.004 0.000 0.263 221 Q C 0.683 176.414 176.000 -0.447 0.000 1.002 221 Q CA -0.450 54.791 55.803 -0.937 0.000 0.910 221 Q CB 0.664 28.828 28.738 -0.957 0.000 1.185 221 Q HN 0.763 nan 8.270 nan 0.000 0.401 222 L N 4.077 125.061 121.223 -0.397 0.000 2.021 222 L HA -0.253 4.084 4.340 -0.004 0.000 0.215 222 L C 1.875 178.644 176.870 -0.169 0.000 1.074 222 L CA 2.794 57.508 54.840 -0.210 0.000 0.760 222 L CB -0.576 41.391 42.059 -0.154 0.000 0.889 222 L HN 0.814 nan 8.230 nan 0.000 0.433 223 S N -2.636 112.949 115.700 -0.192 0.000 2.575 223 S HA 0.091 4.558 4.470 -0.004 0.000 0.215 223 S C 0.495 175.021 174.600 -0.123 0.000 0.966 223 S CA 0.181 58.302 58.200 -0.132 0.000 0.911 223 S CB -0.159 62.971 63.200 -0.116 0.000 0.780 223 S HN 0.545 nan 8.310 nan 0.000 0.514 224 D N 0.646 120.953 120.400 -0.155 0.000 2.823 224 D HA 0.278 4.915 4.640 -0.004 0.000 0.255 224 D C 0.743 176.976 176.300 -0.111 0.000 1.257 224 D CA -0.342 53.591 54.000 -0.112 0.000 0.803 224 D CB 0.421 41.158 40.800 -0.106 0.000 1.384 224 D HN -0.129 nan 8.370 nan 0.000 0.541 225 R N 0.484 120.932 120.500 -0.087 0.000 2.200 225 R HA -0.099 4.238 4.340 -0.004 0.000 0.234 225 R C 0.965 177.239 176.300 -0.043 0.000 1.127 225 R CA 0.737 56.796 56.100 -0.068 0.000 0.989 225 R CB -0.202 30.066 30.300 -0.054 0.000 0.869 225 R HN 0.330 nan 8.270 nan 0.000 0.459 226 D N 0.415 120.792 120.400 -0.038 0.000 2.355 226 D HA -0.063 4.575 4.640 -0.004 0.000 0.218 226 D C -0.229 176.062 176.300 -0.015 0.000 1.004 226 D CA 0.207 54.188 54.000 -0.032 0.000 0.880 226 D CB -0.134 40.648 40.800 -0.031 0.000 0.911 226 D HN 0.009 nan 8.370 nan 0.000 0.528 227 N N 0.140 118.845 118.700 0.007 0.000 2.439 227 N HA 0.277 5.014 4.740 -0.004 0.000 0.249 227 N C -0.939 174.659 175.510 0.148 0.000 1.003 227 N CA -0.499 52.597 53.050 0.077 0.000 0.942 227 N CB 0.984 39.524 38.487 0.088 0.000 1.115 227 N HN -0.108 nan 8.380 nan 0.000 0.505 228 V N 1.393 121.362 119.914 0.092 0.000 3.040 228 V HA 0.603 4.720 4.120 -0.004 0.000 0.312 228 V C -0.122 175.935 176.094 -0.061 0.000 1.115 228 V CA -1.137 61.229 62.300 0.110 0.000 0.998 228 V CB 1.350 33.161 31.823 -0.020 0.000 1.042 228 V HN 0.371 nan 8.190 nan 0.000 0.433 229 L N 2.457 123.632 121.223 -0.079 0.000 2.439 229 L HA 0.749 5.086 4.340 -0.004 0.000 0.269 229 L C 0.829 177.630 176.870 -0.116 0.000 1.179 229 L CA 0.698 55.416 54.840 -0.203 0.000 0.828 229 L CB 0.783 42.610 42.059 -0.387 0.000 1.106 229 L HN 1.066 nan 8.230 nan 0.000 0.467 230 G N 1.278 110.010 108.800 -0.113 0.000 2.696 230 G HA2 0.552 4.509 3.960 -0.004 0.000 0.295 230 G HA3 0.552 4.509 3.960 -0.004 0.000 0.295 230 G C -1.580 173.500 174.900 0.299 0.000 1.398 230 G CA -0.434 44.603 45.100 -0.105 0.000 0.920 230 G HN 0.287 nan 8.290 nan 0.000 0.492 231 V N 0.868 120.919 119.914 0.229 0.000 2.481 231 V HA 0.550 4.667 4.120 -0.004 0.000 0.286 231 V C -0.517 175.634 176.094 0.096 0.000 1.042 231 V CA -0.488 61.901 62.300 0.148 0.000 0.928 231 V CB 1.317 33.180 31.823 0.067 0.000 0.986 231 V HN 0.538 nan 8.190 nan 0.000 0.462 232 I N 4.602 125.099 120.570 -0.121 0.000 2.447 232 I HA 0.397 4.564 4.170 -0.004 0.000 0.287 232 I C 0.211 176.165 176.117 -0.271 0.000 1.023 232 I CA -0.436 60.724 61.300 -0.234 0.000 1.083 232 I CB 1.599 39.358 38.000 -0.401 0.000 1.245 232 I HN 0.467 nan 8.210 nan 0.000 0.434 233 K N 2.682 123.025 120.400 -0.095 0.000 2.319 233 K HA 0.302 4.619 4.320 -0.004 0.000 0.265 233 K C 0.458 177.080 176.600 0.036 0.000 1.000 233 K CA -0.228 56.045 56.287 -0.024 0.000 0.943 233 K CB 0.711 33.208 32.500 -0.004 0.000 0.950 233 K HN 0.620 nan 8.250 nan 0.000 0.485 234 S N 0.530 116.281 115.700 0.086 0.000 2.593 234 S HA 0.012 4.479 4.470 -0.004 0.000 0.269 234 S C 0.162 174.807 174.600 0.074 0.000 1.334 234 S CA -0.438 57.836 58.200 0.123 0.000 1.015 234 S CB 0.540 63.812 63.200 0.120 0.000 0.912 234 S HN 0.465 nan 8.310 nan 0.000 0.541 235 D N 1.795 122.237 120.400 0.070 0.000 2.369 235 D HA 0.222 4.859 4.640 -0.004 0.000 0.211 235 D C 0.512 176.832 176.300 0.034 0.000 1.077 235 D CA 0.412 54.437 54.000 0.042 0.000 0.842 235 D CB 0.349 41.170 40.800 0.035 0.000 0.947 235 D HN 0.561 nan 8.370 nan 0.000 0.509 236 K N -0.913 119.513 120.400 0.042 0.000 2.447 236 K HA 0.316 4.633 4.320 -0.004 0.000 0.205 236 K C 0.849 177.472 176.600 0.038 0.000 1.059 236 K CA 0.150 56.458 56.287 0.036 0.000 1.065 236 K CB 1.935 34.456 32.500 0.036 0.000 0.885 236 K HN -0.029 nan 8.250 nan 0.000 0.545 237 G N 1.422 110.247 108.800 0.042 0.000 2.143 237 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.249 237 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.249 237 G C 0.291 175.225 174.900 0.055 0.000 0.981 237 G CA 0.180 45.303 45.100 0.039 0.000 0.665 237 G HN 0.466 nan 8.290 nan 0.000 0.528 238 A N -0.165 122.700 122.820 0.076 0.000 2.257 238 A HA 0.855 5.172 4.320 -0.004 0.000 0.290 238 A C 1.047 178.709 177.584 0.129 0.000 1.201 238 A CA 0.664 52.764 52.037 0.105 0.000 0.863 238 A CB 0.348 19.411 19.000 0.105 0.000 1.256 238 A HN 1.080 nan 8.150 nan 0.000 0.506 239 S N -0.072 115.736 115.700 0.180 0.000 2.562 239 S HA 0.426 4.893 4.470 -0.004 0.000 0.281 239 S C 0.591 175.307 174.600 0.194 0.000 1.333 239 S CA 0.041 58.368 58.200 0.212 0.000 1.052 239 S CB 0.597 63.985 63.200 0.314 0.000 0.884 239 S HN 1.112 nan 8.310 nan 0.000 0.506 240 A N 3.462 126.378 122.820 0.159 0.000 2.425 240 A HA 0.407 4.725 4.320 -0.004 0.000 0.242 240 A C 0.422 178.109 177.584 0.171 0.000 1.077 240 A CA -0.382 51.728 52.037 0.122 0.000 0.781 240 A CB 0.000 19.032 19.000 0.053 0.000 1.020 240 A HN 0.960 nan 8.150 nan 0.000 0.494 241 H N -0.501 118.637 119.070 0.112 0.000 2.713 241 H HA 0.793 5.347 4.556 -0.003 0.000 0.340 241 H C -1.275 174.135 175.328 0.135 0.000 1.271 241 H CA -1.188 54.928 56.048 0.114 0.000 1.306 241 H CB 1.018 30.835 29.762 0.091 0.000 1.839 241 H HN 0.447 nan 8.280 nan 0.000 0.627 242 I N 0.486 121.178 120.570 0.204 0.000 2.545 242 I HA 0.343 4.510 4.170 -0.004 0.000 0.292 242 I C -0.578 175.663 176.117 0.206 0.000 1.040 242 I CA -0.514 60.878 61.300 0.153 0.000 1.068 242 I CB 1.951 39.999 38.000 0.080 0.000 1.251 242 I HN 0.505 nan 8.210 nan 0.000 0.424 243 C N 3.270 122.741 119.300 0.285 0.000 3.108 243 C HA 0.925 5.382 4.460 -0.004 0.000 0.321 243 C C -0.117 175.084 174.990 0.351 0.000 1.357 243 C CA -0.638 58.577 59.018 0.328 0.000 1.562 243 C CB 1.849 29.821 27.740 0.387 0.000 2.003 243 C HN 0.816 nan 8.230 nan 0.000 0.460 244 A N 0.593 123.618 122.820 0.341 0.000 2.331 244 A HA 0.932 5.249 4.320 -0.004 0.000 0.320 244 A C -1.194 176.697 177.584 0.512 0.000 1.138 244 A CA -0.319 51.894 52.037 0.293 0.000 0.790 244 A CB 0.603 19.771 19.000 0.281 0.000 1.206 244 A HN 1.242 nan 8.150 nan 0.000 0.470 245 W N 1.894 123.291 121.300 0.162 0.000 3.005 245 W HA 0.604 5.263 4.660 -0.001 0.000 0.343 245 W C -0.600 176.011 176.519 0.152 0.000 1.243 245 W CA -0.982 56.456 57.345 0.155 0.000 1.186 245 W CB 0.690 30.240 29.460 0.149 0.000 1.453 245 W HN 0.724 nan 8.180 nan 0.000 0.575 246 K N 2.059 122.673 120.400 0.356 0.000 2.530 246 K HA -0.099 4.219 4.320 -0.004 0.000 0.280 246 K C 0.345 176.911 176.600 -0.056 0.000 1.004 246 K CA 0.063 56.419 56.287 0.115 0.000 1.071 246 K CB 0.677 33.235 32.500 0.097 0.000 0.876 246 K HN 0.636 nan 8.250 nan 0.000 0.487 247 Q N 3.138 122.848 119.800 -0.151 0.000 2.269 247 Q HA -0.124 4.213 4.340 -0.004 0.000 0.300 247 Q C -0.376 175.491 176.000 -0.221 0.000 1.070 247 Q CA 1.074 56.774 55.803 -0.172 0.000 0.957 247 Q CB 0.389 29.058 28.738 -0.115 0.000 1.131 247 Q HN 0.666 nan 8.270 nan 0.000 0.377 248 H N 3.102 122.175 119.070 0.004 0.000 3.058 248 H HA 0.208 4.761 4.556 -0.005 0.000 0.266 248 H C 0.810 176.167 175.328 0.047 0.000 1.135 248 H CA 0.584 56.681 56.048 0.082 0.000 1.174 248 H CB 1.194 31.081 29.762 0.209 0.000 1.581 248 H HN 0.931 nan 8.280 nan 0.000 0.553 249 G N 1.112 109.966 108.800 0.090 0.000 2.148 249 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.254 249 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.254 249 G C 0.775 175.705 174.900 0.050 0.000 0.981 249 G CA 0.390 45.521 45.100 0.051 0.000 0.670 249 G HN 0.664 nan 8.290 nan 0.000 0.528 250 G N -0.317 108.527 108.800 0.074 0.000 2.535 250 G HA2 0.703 4.660 3.960 -0.004 0.000 0.303 250 G HA3 0.703 4.660 3.960 -0.004 0.000 0.303 250 G C -0.401 174.496 174.900 -0.005 0.000 1.237 250 G CA -0.266 44.863 45.100 0.048 0.000 0.986 250 G HN 0.101 nan 8.290 nan 0.000 0.494 251 P HA -0.084 nan 4.420 nan 0.000 0.225 251 P C 1.077 178.291 177.300 -0.143 0.000 1.156 251 P CA 0.883 63.933 63.100 -0.084 0.000 0.787 251 P CB 0.062 31.722 31.700 -0.067 0.000 0.802 252 N N 1.019 119.679 118.700 -0.066 0.000 2.205 252 N HA -0.209 4.528 4.740 -0.004 0.000 0.186 252 N C 1.423 176.810 175.510 -0.204 0.000 1.015 252 N CA 1.375 54.390 53.050 -0.058 0.000 0.862 252 N CB -1.500 37.085 38.487 0.163 0.000 0.986 252 N HN 0.297 nan 8.380 nan 0.000 0.429 253 Q N -0.719 118.951 119.800 -0.217 0.000 2.204 253 Q HA 0.234 4.571 4.340 -0.004 0.000 0.209 253 Q C -0.602 175.247 176.000 -0.251 0.000 0.861 253 Q CA -0.062 55.580 55.803 -0.269 0.000 0.971 253 Q CB 0.423 28.978 28.738 -0.305 0.000 1.095 253 Q HN 0.363 nan 8.270 nan 0.000 0.486 254 K N 0.550 120.689 120.400 -0.435 0.000 2.244 254 K HA 0.504 4.821 4.320 -0.004 0.000 0.260 254 K C -1.033 175.206 176.600 -0.601 0.000 0.951 254 K CA -0.297 55.801 56.287 -0.316 0.000 0.826 254 K CB 1.307 33.697 32.500 -0.183 0.000 1.108 254 K HN -0.120 nan 8.250 nan 0.000 0.433 255 F N 1.703 121.633 119.950 -0.033 0.000 2.603 255 F HA 0.545 5.069 4.527 -0.006 0.000 0.317 255 F C -0.145 175.650 175.800 -0.008 0.000 1.066 255 F CA -0.996 56.994 58.000 -0.016 0.000 0.941 255 F CB 1.452 40.437 39.000 -0.026 0.000 1.291 255 F HN 0.174 nan 8.300 nan 0.000 0.472 256 I N 3.480 124.176 120.570 0.210 0.000 2.465 256 I HA 0.348 4.515 4.170 -0.004 0.000 0.291 256 I C -0.947 175.259 176.117 0.148 0.000 1.014 256 I CA -0.820 60.554 61.300 0.124 0.000 1.093 256 I CB 1.679 39.728 38.000 0.080 0.000 1.267 256 I HN 0.264 nan 8.210 nan 0.000 0.431 257 I N 5.522 126.142 120.570 0.083 0.000 2.371 257 I HA 0.287 4.455 4.170 -0.004 0.000 0.290 257 I C 0.099 176.299 176.117 0.138 0.000 1.028 257 I CA -0.126 61.219 61.300 0.076 0.000 1.345 257 I CB 0.637 38.543 38.000 -0.156 0.000 1.407 257 I HN 0.611 nan 8.210 nan 0.000 0.501 258 E N 3.951 124.321 120.200 0.284 0.000 2.246 258 E HA 0.335 4.682 4.350 -0.004 0.000 0.266 258 E C -0.745 176.114 176.600 0.432 0.000 0.880 258 E CA -0.579 55.993 56.400 0.287 0.000 0.762 258 E CB 1.974 31.812 29.700 0.230 0.000 1.180 258 E HN 0.471 nan 8.360 nan 0.000 0.416 259 S N 1.949 117.840 115.700 0.318 0.000 2.573 259 S HA -0.045 4.423 4.470 -0.004 0.000 0.277 259 S C 0.442 175.279 174.600 0.396 0.000 1.346 259 S CA -0.142 58.256 58.200 0.331 0.000 1.034 259 S CB 0.623 63.950 63.200 0.213 0.000 0.879 259 S HN 0.603 nan 8.310 nan 0.000 0.528 260 E N 0.000 120.395 120.200 0.325 0.000 2.725 260 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 260 E CA 0.000 56.569 56.400 0.282 0.000 0.976 260 E CB 0.000 29.763 29.700 0.106 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440