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 2h8l_1_A DATA FIRST_RESID 134 DATA SEQUENCE PASVPLRTEE EFKKFISDKD ASIVGFFDDS FSEAHSEFLK AASNLRDNYR DATA SEQUENCE FAHTNVESLV NEYDDNGEGI ILFRPSHLTN KFEDKTVAYT EQKXTSGKIK DATA SEQUENCE KFIQENIFGI CPHXTEDNKD LIQGKDLLIA YYDVDYEKNA KGSNYWRNRV DATA SEQUENCE XXVAKKFLDA GHKLNFAVAS RKTFSHELSD FGLESTAGEI PVVAIRTAKG DATA SEQUENCE EKFVXQEEFS RDGKALERFL QDYFDGNLKR YL 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 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P C 0.000 177.336 177.300 0.060 0.000 1.155 134 P CA 0.000 63.134 63.100 0.057 0.000 0.800 134 P CB 0.000 31.739 31.700 0.065 0.000 0.726 135 A N 0.308 123.137 122.820 0.016 0.000 1.972 135 A HA 0.120 4.439 4.320 -0.000 0.000 0.219 135 A C 1.174 178.787 177.584 0.048 0.000 1.169 135 A CA 1.717 53.747 52.037 -0.012 0.000 0.635 135 A CB -0.099 18.825 19.000 -0.127 0.000 0.810 135 A HN 0.474 nan 8.150 nan 0.000 0.446 136 S N -0.665 115.083 115.700 0.080 0.000 2.473 136 S HA 0.511 4.981 4.470 -0.000 0.000 0.307 136 S C -0.654 174.085 174.600 0.231 0.000 1.094 136 S CA -0.642 57.699 58.200 0.236 0.000 1.070 136 S CB 1.289 64.683 63.200 0.324 0.000 1.019 136 S HN 0.207 nan 8.310 nan 0.000 0.480 137 V N 7.769 127.748 119.914 0.108 0.000 2.455 137 V HA 0.358 4.478 4.120 -0.000 0.000 0.273 137 V C -1.967 173.973 176.094 -0.257 0.000 1.045 137 V CA -1.676 60.605 62.300 -0.031 0.000 0.976 137 V CB 0.821 32.619 31.823 -0.041 0.000 0.993 137 V HN 0.736 nan 8.190 nan 0.000 0.475 138 P HA 0.247 nan 4.420 nan 0.000 0.276 138 P C -0.909 176.208 177.300 -0.306 0.000 1.235 138 P CA -0.092 62.707 63.100 -0.502 0.000 0.772 138 P CB 0.652 32.227 31.700 -0.207 0.000 0.871 139 L N 4.930 125.952 121.223 -0.336 0.000 2.276 139 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 139 L C 1.535 178.343 176.870 -0.104 0.000 1.024 139 L CA -0.392 54.344 54.840 -0.174 0.000 0.826 139 L CB 1.320 43.282 42.059 -0.161 0.000 1.211 139 L HN 0.207 nan 8.230 nan 0.000 0.422 140 R N 1.001 121.473 120.500 -0.048 0.000 2.393 140 R HA 0.298 4.638 4.340 -0.000 0.000 0.244 140 R C -0.316 175.988 176.300 0.007 0.000 0.920 140 R CA 0.003 56.090 56.100 -0.021 0.000 1.076 140 R CB 0.778 31.071 30.300 -0.012 0.000 1.119 140 R HN 0.504 nan 8.270 nan 0.000 0.524 141 T N -0.292 114.277 114.554 0.026 0.000 2.885 141 T HA 0.118 4.468 4.350 -0.000 0.000 0.322 141 T C 0.520 175.278 174.700 0.097 0.000 1.387 141 T CA -0.688 61.442 62.100 0.049 0.000 1.041 141 T CB 2.631 71.527 68.868 0.047 0.000 1.287 141 T HN -0.026 nan 8.240 nan 0.000 0.491 142 E N 0.991 121.258 120.200 0.111 0.000 2.110 142 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 142 E C 1.652 178.376 176.600 0.206 0.000 0.988 142 E CA 1.038 57.554 56.400 0.194 0.000 0.804 142 E CB 0.201 29.994 29.700 0.156 0.000 0.745 142 E HN 0.701 nan 8.360 nan 0.000 0.458 143 E N 1.187 121.461 120.200 0.122 0.000 2.038 143 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 143 E C 1.939 178.588 176.600 0.081 0.000 1.000 143 E CA 1.285 57.737 56.400 0.087 0.000 0.803 143 E CB 0.089 29.824 29.700 0.059 0.000 0.750 143 E HN 0.287 nan 8.360 nan 0.000 0.448 144 E N -0.346 119.908 120.200 0.089 0.000 2.085 144 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 144 E C 1.934 178.601 176.600 0.111 0.000 0.994 144 E CA 1.256 57.707 56.400 0.084 0.000 0.801 144 E CB -0.287 29.451 29.700 0.062 0.000 0.743 144 E HN 0.313 nan 8.360 nan 0.000 0.453 145 F N 2.077 122.020 119.950 -0.011 0.000 2.113 145 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 145 F C 1.934 177.726 175.800 -0.013 0.000 1.103 145 F CA 1.471 59.447 58.000 -0.040 0.000 1.248 145 F CB -0.003 38.967 39.000 -0.049 0.000 0.999 145 F HN -0.234 nan 8.300 nan 0.000 0.475 146 K N 0.153 120.419 120.400 -0.224 0.000 2.057 146 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 146 K C 2.123 178.593 176.600 -0.218 0.000 1.049 146 K CA 1.506 57.606 56.287 -0.310 0.000 0.931 146 K CB -0.279 32.195 32.500 -0.043 0.000 0.714 146 K HN 0.050 nan 8.250 nan 0.000 0.440 147 K N 1.205 121.550 120.400 -0.091 0.000 2.032 147 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 147 K C 1.757 178.310 176.600 -0.079 0.000 1.048 147 K CA 1.437 57.690 56.287 -0.057 0.000 0.927 147 K CB -0.708 31.792 32.500 0.001 0.000 0.712 147 K HN 0.061 nan 8.250 nan 0.000 0.441 148 F N 1.425 121.251 119.950 -0.206 0.000 2.126 148 F HA -0.131 4.395 4.527 -0.000 0.000 0.299 148 F C 1.792 177.432 175.800 -0.267 0.000 1.096 148 F CA 2.018 59.897 58.000 -0.202 0.000 1.255 148 F CB -0.209 38.677 39.000 -0.189 0.000 0.997 148 F HN 0.176 nan 8.300 nan 0.000 0.479 149 I N -1.627 118.765 120.570 -0.296 0.000 3.428 149 I HA 0.015 4.185 4.170 -0.000 0.000 0.286 149 I C 1.804 177.773 176.117 -0.246 0.000 1.287 149 I CA 1.059 62.132 61.300 -0.379 0.000 1.396 149 I CB -0.731 36.780 38.000 -0.816 0.000 1.062 149 I HN 0.169 nan 8.210 nan 0.000 0.471 150 S N -0.475 115.096 115.700 -0.214 0.000 2.593 150 S HA 0.030 4.500 4.470 -0.000 0.000 0.217 150 S C 0.538 175.075 174.600 -0.105 0.000 0.966 150 S CA -0.349 57.776 58.200 -0.124 0.000 0.914 150 S CB -0.810 62.329 63.200 -0.100 0.000 0.776 150 S HN 0.551 nan 8.310 nan 0.000 0.523 151 D N 2.537 122.841 120.400 -0.160 0.000 2.364 151 D HA 0.058 4.698 4.640 -0.000 0.000 0.236 151 D C 1.420 177.693 176.300 -0.045 0.000 1.221 151 D CA 0.207 54.121 54.000 -0.143 0.000 0.891 151 D CB 0.733 41.384 40.800 -0.248 0.000 1.190 151 D HN 0.398 nan 8.370 nan 0.000 0.449 152 K N 0.590 120.970 120.400 -0.034 0.000 2.366 152 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 152 K C -0.244 176.443 176.600 0.146 0.000 1.044 152 K CA 0.489 56.819 56.287 0.071 0.000 0.973 152 K CB 0.242 32.718 32.500 -0.040 0.000 0.767 152 K HN 0.314 nan 8.250 nan 0.000 0.475 153 D N 1.203 121.626 120.400 0.038 0.000 2.268 153 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 153 D C -0.436 175.877 176.300 0.022 0.000 1.008 153 D CA -0.423 53.606 54.000 0.048 0.000 0.939 153 D CB 1.745 42.564 40.800 0.031 0.000 1.170 153 D HN 0.220 nan 8.370 nan 0.000 0.468 154 A N 0.759 123.609 122.820 0.050 0.000 2.429 154 A HA 0.375 4.695 4.320 -0.000 0.000 0.242 154 A C 0.042 177.645 177.584 0.031 0.000 1.088 154 A CA 0.017 52.077 52.037 0.039 0.000 0.784 154 A CB 0.317 19.319 19.000 0.003 0.000 1.038 154 A HN 0.392 nan 8.150 nan 0.000 0.501 155 S N -0.211 115.557 115.700 0.114 0.000 2.482 155 S HA 0.599 5.069 4.470 -0.000 0.000 0.303 155 S C -0.637 174.119 174.600 0.260 0.000 1.091 155 S CA -0.238 58.103 58.200 0.237 0.000 1.057 155 S CB 1.072 64.462 63.200 0.317 0.000 1.031 155 S HN 0.484 nan 8.310 nan 0.000 0.485 156 I N 2.810 123.475 120.570 0.158 0.000 2.359 156 I HA 0.360 4.529 4.170 -0.000 0.000 0.284 156 I C -0.969 175.313 176.117 0.275 0.000 1.018 156 I CA -0.600 60.761 61.300 0.101 0.000 1.173 156 I CB 1.270 39.055 38.000 -0.358 0.000 1.326 156 I HN 0.248 nan 8.210 nan 0.000 0.462 157 V N 5.286 125.387 119.914 0.311 0.000 2.384 157 V HA 0.554 4.674 4.120 -0.000 0.000 0.287 157 V C 0.719 176.681 176.094 -0.220 0.000 1.020 157 V CA -0.648 61.675 62.300 0.038 0.000 0.850 157 V CB 1.435 33.259 31.823 0.002 0.000 0.987 157 V HN 0.818 nan 8.190 nan 0.000 0.436 158 G N 3.462 111.924 108.800 -0.565 0.000 2.372 158 G HA2 0.591 4.551 3.960 -0.000 0.000 0.283 158 G HA3 0.591 4.551 3.960 -0.000 0.000 0.283 158 G C -1.046 173.270 174.900 -0.974 0.000 1.177 158 G CA -0.182 44.313 45.100 -1.008 0.000 0.842 158 G HN 0.496 nan 8.290 nan 0.000 0.503 159 F N 1.542 120.893 119.950 -0.998 0.000 2.434 159 F HA 0.475 5.002 4.527 -0.000 0.000 0.355 159 F C -0.799 174.504 175.800 -0.829 0.000 1.115 159 F CA -0.651 56.980 58.000 -0.615 0.000 1.010 159 F CB 1.704 40.503 39.000 -0.335 0.000 1.234 159 F HN 0.245 nan 8.300 nan 0.000 0.439 160 F N 1.300 121.287 119.950 0.061 0.000 2.539 160 F HA 0.269 4.796 4.527 -0.000 0.000 0.328 160 F C 0.520 176.330 175.800 0.017 0.000 1.148 160 F CA -1.419 56.599 58.000 0.030 0.000 0.940 160 F CB 1.377 40.388 39.000 0.018 0.000 1.194 160 F HN 0.391 nan 8.300 nan 0.000 0.438 161 D N -1.079 119.413 120.400 0.154 0.000 2.264 161 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 161 D C 0.092 176.444 176.300 0.086 0.000 0.966 161 D CA 0.819 54.880 54.000 0.101 0.000 0.864 161 D CB 0.148 40.988 40.800 0.066 0.000 0.933 161 D HN 0.194 nan 8.370 nan 0.000 0.499 162 D N -0.234 120.228 120.400 0.104 0.000 2.454 162 D HA 0.202 4.842 4.640 -0.000 0.000 0.225 162 D C 0.271 176.489 176.300 -0.137 0.000 1.081 162 D CA -0.358 53.662 54.000 0.034 0.000 0.864 162 D CB 1.231 42.068 40.800 0.061 0.000 1.040 162 D HN -0.205 nan 8.370 nan 0.000 0.517 163 S N 2.317 117.850 115.700 -0.278 0.000 2.507 163 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 163 S C 0.910 174.757 174.600 -1.255 0.000 0.988 163 S CA 0.414 58.060 58.200 -0.923 0.000 0.944 163 S CB -0.059 62.737 63.200 -0.674 0.000 0.762 163 S HN 0.472 nan 8.310 nan 0.000 0.526 164 F N 1.629 121.415 119.950 -0.272 0.000 2.668 164 F HA 0.281 4.808 4.527 -0.000 0.000 0.301 164 F C 1.195 176.946 175.800 -0.081 0.000 1.106 164 F CA -0.721 57.192 58.000 -0.144 0.000 1.289 164 F CB -0.224 38.722 39.000 -0.089 0.000 1.006 164 F HN -0.008 nan 8.300 nan 0.000 0.535 165 S N -0.698 114.981 115.700 -0.035 0.000 2.587 165 S HA -0.002 4.468 4.470 -0.000 0.000 0.260 165 S C 1.436 176.037 174.600 0.001 0.000 1.353 165 S CA -0.299 57.909 58.200 0.014 0.000 0.995 165 S CB 1.014 64.233 63.200 0.032 0.000 0.912 165 S HN 0.309 nan 8.310 nan 0.000 0.568 166 E N 1.385 121.598 120.200 0.022 0.000 2.077 166 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 166 E C 2.061 178.652 176.600 -0.016 0.000 0.989 166 E CA 1.750 58.156 56.400 0.011 0.000 0.800 166 E CB -0.944 28.771 29.700 0.026 0.000 0.746 166 E HN 0.785 nan 8.360 nan 0.000 0.452 167 A N 0.460 123.285 122.820 0.009 0.000 1.972 167 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 167 A C 2.299 179.781 177.584 -0.170 0.000 1.169 167 A CA 1.717 53.769 52.037 0.024 0.000 0.635 167 A CB -0.987 18.115 19.000 0.169 0.000 0.810 167 A HN 0.559 nan 8.150 nan 0.000 0.446 168 H N 0.109 118.848 119.070 -0.552 0.000 2.357 168 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 168 H C 2.431 177.448 175.328 -0.518 0.000 1.082 168 H CA 1.899 57.313 56.048 -1.056 0.000 1.342 168 H CB -0.266 28.840 29.762 -1.094 0.000 1.389 168 H HN 0.501 nan 8.280 nan 0.000 0.511 169 S N 0.203 115.759 115.700 -0.240 0.000 2.368 169 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 169 S C 1.969 176.458 174.600 -0.186 0.000 1.044 169 S CA 1.827 59.921 58.200 -0.176 0.000 1.062 169 S CB -0.164 62.996 63.200 -0.067 0.000 0.931 169 S HN 0.517 nan 8.310 nan 0.000 0.440 170 E N 0.007 120.129 120.200 -0.131 0.000 2.106 170 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 170 E C 1.751 178.286 176.600 -0.109 0.000 0.984 170 E CA 0.816 57.161 56.400 -0.092 0.000 0.806 170 E CB -0.626 29.054 29.700 -0.032 0.000 0.750 170 E HN 0.686 nan 8.360 nan 0.000 0.458 171 F N 1.911 121.707 119.950 -0.257 0.000 2.043 171 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 171 F C 2.223 177.830 175.800 -0.320 0.000 1.121 171 F CA 1.488 59.350 58.000 -0.231 0.000 1.199 171 F CB -0.424 38.424 39.000 -0.254 0.000 0.968 171 F HN -0.078 nan 8.300 nan 0.000 0.478 172 L N -0.301 120.672 121.223 -0.417 0.000 2.191 172 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 172 L C 2.389 179.013 176.870 -0.411 0.000 1.103 172 L CA 1.362 55.921 54.840 -0.467 0.000 0.769 172 L CB -0.699 41.119 42.059 -0.401 0.000 0.908 172 L HN 0.149 nan 8.230 nan 0.000 0.438 173 K N 0.064 120.274 120.400 -0.317 0.000 2.057 173 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 173 K C 2.288 178.709 176.600 -0.299 0.000 1.050 173 K CA 1.228 57.369 56.287 -0.243 0.000 0.935 173 K CB -0.141 32.265 32.500 -0.156 0.000 0.715 173 K HN 0.273 nan 8.250 nan 0.000 0.439 174 A N 1.371 123.969 122.820 -0.370 0.000 1.873 174 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 174 A C 2.356 179.474 177.584 -0.775 0.000 1.186 174 A CA 1.735 53.538 52.037 -0.390 0.000 0.616 174 A CB -0.789 18.058 19.000 -0.255 0.000 0.823 174 A HN 0.321 nan 8.150 nan 0.000 0.442 175 A N -0.682 121.364 122.820 -1.291 0.000 1.892 175 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 175 A C 2.504 179.584 177.584 -0.839 0.000 1.188 175 A CA 2.474 53.436 52.037 -1.792 0.000 0.631 175 A CB -1.102 17.165 19.000 -1.222 0.000 0.822 175 A HN 0.541 nan 8.150 nan 0.000 0.447 176 S N -0.203 115.190 115.700 -0.512 0.000 2.356 176 S HA -0.172 4.297 4.470 -0.000 0.000 0.223 176 S C 1.956 176.431 174.600 -0.208 0.000 1.032 176 S CA 1.451 59.484 58.200 -0.278 0.000 1.005 176 S CB -0.567 62.513 63.200 -0.200 0.000 0.867 176 S HN 0.673 nan 8.310 nan 0.000 0.449 177 N N 0.914 119.490 118.700 -0.206 0.000 2.289 177 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 177 N C 0.869 176.344 175.510 -0.058 0.000 1.016 177 N CA 0.930 53.916 53.050 -0.107 0.000 0.872 177 N CB -0.181 38.261 38.487 -0.075 0.000 0.973 177 N HN 0.437 nan 8.380 nan 0.000 0.433 178 L N 0.769 121.941 121.223 -0.084 0.000 3.168 178 L HA 0.275 4.614 4.340 -0.000 0.000 0.277 178 L C 1.703 178.666 176.870 0.155 0.000 1.245 178 L CA -0.242 54.665 54.840 0.113 0.000 1.035 178 L CB 0.367 42.675 42.059 0.414 0.000 1.399 178 L HN 0.014 nan 8.230 nan 0.000 0.580 179 R N -0.949 119.557 120.500 0.011 0.000 2.120 179 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 179 R C 0.570 176.938 176.300 0.114 0.000 1.123 179 R CA 1.603 57.744 56.100 0.069 0.000 0.975 179 R CB -0.339 29.954 30.300 -0.011 0.000 0.866 179 R HN 0.176 nan 8.270 nan 0.000 0.446 180 D N 0.091 120.520 120.400 0.047 0.000 2.333 180 D HA -0.000 4.639 4.640 -0.000 0.000 0.208 180 D C 1.015 177.293 176.300 -0.036 0.000 0.984 180 D CA 0.456 54.466 54.000 0.017 0.000 0.873 180 D CB -0.010 40.789 40.800 -0.001 0.000 0.935 180 D HN 0.280 nan 8.370 nan 0.000 0.521 181 N N -0.578 118.056 118.700 -0.111 0.000 2.336 181 N HA -0.018 4.722 4.740 -0.000 0.000 0.177 181 N C -0.079 175.050 175.510 -0.634 0.000 1.018 181 N CA 0.642 53.432 53.050 -0.434 0.000 0.878 181 N CB 0.460 38.546 38.487 -0.669 0.000 0.997 181 N HN 0.237 nan 8.380 nan 0.000 0.433 182 Y N -0.244 120.151 120.300 0.159 0.000 2.638 182 Y HA 0.498 5.048 4.550 -0.000 0.000 0.339 182 Y C -0.011 175.935 175.900 0.077 0.000 1.084 182 Y CA -1.103 57.015 58.100 0.031 0.000 1.068 182 Y CB 1.175 39.521 38.460 -0.190 0.000 1.294 182 Y HN -0.422 nan 8.280 nan 0.000 0.480 183 R N 1.162 121.750 120.500 0.146 0.000 2.215 183 R HA 0.448 4.787 4.340 -0.000 0.000 0.336 183 R C -1.778 174.681 176.300 0.264 0.000 0.996 183 R CA -0.305 55.939 56.100 0.240 0.000 0.847 183 R CB 0.360 30.724 30.300 0.106 0.000 1.127 183 R HN 0.431 nan 8.270 nan 0.000 0.465 184 F N 1.573 121.731 119.950 0.347 0.000 2.421 184 F HA 0.628 5.154 4.527 -0.000 0.000 0.337 184 F C 0.588 176.481 175.800 0.155 0.000 1.105 184 F CA -0.423 57.734 58.000 0.261 0.000 1.049 184 F CB 1.839 40.879 39.000 0.067 0.000 1.139 184 F HN 0.473 nan 8.300 nan 0.000 0.479 185 A N 2.354 125.269 122.820 0.157 0.000 2.566 185 A HA 0.795 5.115 4.320 -0.000 0.000 0.292 185 A C -1.433 176.193 177.584 0.069 0.000 1.112 185 A CA -0.596 51.311 52.037 -0.216 0.000 0.707 185 A CB 1.690 19.954 19.000 -1.226 0.000 1.302 185 A HN 0.865 nan 8.150 nan 0.000 0.409 186 H N -0.879 118.123 119.070 -0.113 0.000 2.985 186 H HA 0.872 5.428 4.556 -0.000 0.000 0.360 186 H C -1.533 173.672 175.328 -0.204 0.000 1.221 186 H CA -0.224 55.713 56.048 -0.186 0.000 1.121 186 H CB 1.627 31.407 29.762 0.031 0.000 1.854 186 H HN 0.781 nan 8.280 nan 0.000 0.551 187 T N 0.321 114.737 114.554 -0.231 0.000 2.894 187 T HA 0.216 4.566 4.350 -0.000 0.000 0.309 187 T C -0.471 174.231 174.700 0.004 0.000 1.208 187 T CA -0.570 61.422 62.100 -0.180 0.000 1.016 187 T CB 0.960 69.670 68.868 -0.264 0.000 1.192 187 T HN 0.842 nan 8.240 nan 0.000 0.491 188 N N 1.941 120.660 118.700 0.032 0.000 2.200 188 N HA 0.145 4.885 4.740 -0.000 0.000 0.224 188 N C -0.328 175.206 175.510 0.041 0.000 1.179 188 N CA -0.206 52.883 53.050 0.065 0.000 0.877 188 N CB 0.126 38.656 38.487 0.072 0.000 1.072 188 N HN 0.300 nan 8.380 nan 0.000 0.519 189 V N 1.668 121.593 119.914 0.019 0.000 2.425 189 V HA -0.011 4.109 4.120 -0.000 0.000 0.276 189 V C 1.712 177.824 176.094 0.029 0.000 1.017 189 V CA 0.032 62.342 62.300 0.017 0.000 1.062 189 V CB 0.307 32.132 31.823 0.002 0.000 0.997 189 V HN 0.417 nan 8.190 nan 0.000 0.476 190 E N 3.956 124.170 120.200 0.024 0.000 2.086 190 E HA -0.296 4.054 4.350 -0.000 0.000 0.205 190 E C 2.213 178.817 176.600 0.007 0.000 1.027 190 E CA 2.128 58.539 56.400 0.018 0.000 0.830 190 E CB 0.020 29.727 29.700 0.012 0.000 0.751 190 E HN 0.936 nan 8.360 nan 0.000 0.456 191 S N 0.120 115.821 115.700 0.002 0.000 2.383 191 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 191 S C 2.068 176.654 174.600 -0.024 0.000 1.030 191 S CA 1.249 59.441 58.200 -0.013 0.000 1.002 191 S CB -0.489 62.709 63.200 -0.003 0.000 0.829 191 S HN 0.308 nan 8.310 nan 0.000 0.467 192 L N 0.719 121.944 121.223 0.003 0.000 2.068 192 L HA 0.037 4.377 4.340 -0.000 0.000 0.204 192 L C 2.760 179.689 176.870 0.099 0.000 1.076 192 L CA 0.744 55.606 54.840 0.038 0.000 0.753 192 L CB -0.614 41.437 42.059 -0.013 0.000 0.910 192 L HN 0.222 nan 8.230 nan 0.000 0.439 193 V N 0.296 120.294 119.914 0.139 0.000 2.343 193 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 193 V C 2.189 178.243 176.094 -0.066 0.000 1.051 193 V CA 1.766 64.127 62.300 0.102 0.000 1.036 193 V CB -0.704 31.175 31.823 0.095 0.000 0.654 193 V HN 0.480 nan 8.190 nan 0.000 0.451 194 N N 0.049 118.714 118.700 -0.059 0.000 2.244 194 N HA -0.179 4.561 4.740 -0.000 0.000 0.183 194 N C 1.896 177.306 175.510 -0.167 0.000 1.016 194 N CA 1.492 54.486 53.050 -0.094 0.000 0.866 194 N CB -0.242 38.206 38.487 -0.063 0.000 0.980 194 N HN 0.719 nan 8.380 nan 0.000 0.430 195 E N -0.450 119.618 120.200 -0.220 0.000 2.077 195 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 195 E C 0.897 177.155 176.600 -0.570 0.000 0.989 195 E CA 1.118 57.283 56.400 -0.391 0.000 0.800 195 E CB -0.016 29.399 29.700 -0.475 0.000 0.746 195 E HN 0.383 nan 8.360 nan 0.000 0.452 196 Y N -0.442 119.600 120.300 -0.430 0.000 2.497 196 Y HA 0.272 4.822 4.550 -0.000 0.000 0.265 196 Y C 0.033 175.671 175.900 -0.435 0.000 1.111 196 Y CA 0.251 58.009 58.100 -0.570 0.000 1.288 196 Y CB 0.838 38.526 38.460 -1.286 0.000 1.082 196 Y HN -0.007 nan 8.280 nan 0.000 0.536 197 D N -1.772 118.489 120.400 -0.232 0.000 2.756 197 D HA 0.223 4.863 4.640 -0.000 0.000 0.226 197 D C -0.597 175.638 176.300 -0.109 0.000 1.186 197 D CA -0.303 53.607 54.000 -0.150 0.000 0.845 197 D CB 1.313 42.030 40.800 -0.139 0.000 1.610 197 D HN -0.213 nan 8.370 nan 0.000 0.465 198 D N 1.253 121.607 120.400 -0.077 0.000 2.369 198 D HA 0.128 4.768 4.640 -0.000 0.000 0.211 198 D C -0.051 176.228 176.300 -0.035 0.000 1.077 198 D CA 0.321 54.286 54.000 -0.058 0.000 0.842 198 D CB 0.177 40.946 40.800 -0.052 0.000 0.947 198 D HN 0.375 nan 8.370 nan 0.000 0.509 199 N N -0.751 117.933 118.700 -0.027 0.000 2.241 199 N HA 0.268 5.008 4.740 -0.000 0.000 0.238 199 N C 0.810 176.324 175.510 0.007 0.000 1.244 199 N CA 0.066 53.113 53.050 -0.005 0.000 0.880 199 N CB 1.665 40.155 38.487 0.005 0.000 1.179 199 N HN -0.033 nan 8.380 nan 0.000 0.513 200 G N 1.377 110.175 108.800 -0.005 0.000 2.179 200 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 200 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 200 G C -0.083 174.832 174.900 0.025 0.000 1.010 200 G CA 0.460 45.570 45.100 0.017 0.000 0.736 200 G HN 0.482 nan 8.290 nan 0.000 0.513 201 E N -0.844 119.336 120.200 -0.034 0.000 2.640 201 E HA 0.518 4.868 4.350 -0.000 0.000 0.360 201 E C 0.110 176.623 176.600 -0.146 0.000 1.014 201 E CA 0.025 56.389 56.400 -0.061 0.000 0.757 201 E CB 0.164 29.929 29.700 0.109 0.000 1.565 201 E HN 0.957 nan 8.360 nan 0.000 0.381 202 G N 2.406 111.001 108.800 -0.343 0.000 2.682 202 G HA2 0.702 4.661 3.960 -0.000 0.000 0.290 202 G HA3 0.702 4.661 3.960 -0.000 0.000 0.290 202 G C -1.390 173.377 174.900 -0.221 0.000 1.425 202 G CA -0.611 44.381 45.100 -0.180 0.000 0.807 202 G HN 0.295 nan 8.290 nan 0.000 0.482 203 I N 0.604 121.144 120.570 -0.051 0.000 2.569 203 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 203 I C -0.985 175.230 176.117 0.162 0.000 1.088 203 I CA -0.750 60.577 61.300 0.046 0.000 1.047 203 I CB 2.307 40.326 38.000 0.032 0.000 1.237 203 I HN 0.151 nan 8.210 nan 0.000 0.421 204 I N 6.357 127.085 120.570 0.264 0.000 2.433 204 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 204 I C -0.223 175.927 176.117 0.055 0.000 1.001 204 I CA -0.658 60.678 61.300 0.059 0.000 1.119 204 I CB 1.741 39.589 38.000 -0.253 0.000 1.289 204 I HN 0.372 nan 8.210 nan 0.000 0.438 205 L N 5.679 126.910 121.223 0.013 0.000 2.305 205 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 205 L C -0.892 175.830 176.870 -0.246 0.000 1.085 205 L CA -0.258 54.566 54.840 -0.026 0.000 0.813 205 L CB 0.360 42.370 42.059 -0.082 0.000 1.157 205 L HN 0.331 nan 8.230 nan 0.000 0.436 206 F N 2.102 122.083 119.950 0.052 0.000 2.427 206 F HA 0.472 4.998 4.527 -0.000 0.000 0.348 206 F C 0.536 176.339 175.800 0.005 0.000 1.125 206 F CA -0.759 57.268 58.000 0.044 0.000 0.989 206 F CB 1.183 40.211 39.000 0.046 0.000 1.165 206 F HN 0.374 nan 8.300 nan 0.000 0.442 207 R N 2.761 123.338 120.500 0.128 0.000 2.615 207 R HA 0.296 4.636 4.340 -0.000 0.000 0.270 207 R C -2.474 173.868 176.300 0.069 0.000 1.081 207 R CA -1.649 54.491 56.100 0.067 0.000 1.154 207 R CB 0.191 30.509 30.300 0.030 0.000 1.063 207 R HN 0.235 nan 8.270 nan 0.000 0.519 208 P HA -0.083 nan 4.420 nan 0.000 0.264 208 P C 0.446 177.737 177.300 -0.015 0.000 1.193 208 P CA 0.391 63.493 63.100 0.003 0.000 0.763 208 P CB 0.774 32.430 31.700 -0.073 0.000 0.810 209 S N 2.930 118.673 115.700 0.072 0.000 2.419 209 S HA -0.240 4.230 4.470 -0.000 0.000 0.233 209 S C 1.629 176.266 174.600 0.062 0.000 1.016 209 S CA 1.191 59.432 58.200 0.068 0.000 0.974 209 S CB -1.210 62.036 63.200 0.076 0.000 0.786 209 S HN 0.636 nan 8.310 nan 0.000 0.492 210 H N 1.123 120.161 119.070 -0.052 0.000 2.546 210 H HA 0.208 4.764 4.556 -0.000 0.000 0.277 210 H C 1.519 176.770 175.328 -0.128 0.000 1.004 210 H CA 0.730 56.728 56.048 -0.083 0.000 1.231 210 H CB -0.472 29.201 29.762 -0.148 0.000 1.382 210 H HN 0.452 nan 8.280 nan 0.000 0.580 211 L N 2.181 123.125 121.223 -0.465 0.000 2.640 211 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 211 L C 0.598 177.418 176.870 -0.083 0.000 1.123 211 L CA 0.050 54.688 54.840 -0.338 0.000 0.900 211 L CB 0.132 41.950 42.059 -0.401 0.000 1.146 211 L HN 0.181 nan 8.230 nan 0.000 0.484 212 T N -0.028 114.503 114.554 -0.037 0.000 2.937 212 T HA 0.140 4.490 4.350 -0.000 0.000 0.316 212 T C 0.068 174.788 174.700 0.033 0.000 1.079 212 T CA -0.431 61.678 62.100 0.014 0.000 1.131 212 T CB 0.700 69.584 68.868 0.028 0.000 1.000 212 T HN 0.440 nan 8.240 nan 0.000 0.549 213 N N 0.869 119.588 118.700 0.032 0.000 2.927 213 N HA 0.205 4.945 4.740 -0.000 0.000 0.248 213 N C -0.314 175.145 175.510 -0.085 0.000 1.443 213 N CA -1.126 51.938 53.050 0.023 0.000 0.870 213 N CB 1.661 40.245 38.487 0.162 0.000 1.444 213 N HN 0.511 nan 8.380 nan 0.000 0.519 214 K N -0.394 119.816 120.400 -0.317 0.000 2.525 214 K HA 0.169 4.489 4.320 -0.000 0.000 0.192 214 K C 0.247 176.530 176.600 -0.528 0.000 1.029 214 K CA 0.912 56.910 56.287 -0.482 0.000 1.029 214 K CB -0.212 31.883 32.500 -0.674 0.000 0.814 214 K HN 0.338 nan 8.250 nan 0.000 0.503 215 F N 0.951 120.900 119.950 -0.003 0.000 2.721 215 F HA 0.137 4.664 4.527 -0.000 0.000 0.301 215 F C 0.545 176.346 175.800 0.001 0.000 1.096 215 F CA -0.199 57.798 58.000 -0.005 0.000 1.308 215 F CB 0.368 39.362 39.000 -0.010 0.000 1.086 215 F HN -0.024 nan 8.300 nan 0.000 0.587 216 E N -1.629 118.654 120.200 0.137 0.000 2.439 216 E HA 0.283 4.633 4.350 -0.000 0.000 0.279 216 E C -1.727 174.904 176.600 0.050 0.000 1.077 216 E CA -0.975 55.479 56.400 0.090 0.000 0.849 216 E CB 1.338 31.099 29.700 0.101 0.000 1.408 216 E HN -0.234 nan 8.360 nan 0.000 0.457 217 D N 0.228 120.650 120.400 0.037 0.000 2.326 217 D HA 0.164 4.803 4.640 -0.000 0.000 0.248 217 D C 0.361 176.679 176.300 0.031 0.000 1.001 217 D CA -0.614 53.403 54.000 0.028 0.000 0.961 217 D CB 2.009 42.822 40.800 0.022 0.000 1.183 217 D HN 0.450 nan 8.370 nan 0.000 0.502 218 K N -0.368 120.057 120.400 0.042 0.000 2.148 218 K HA -0.048 4.271 4.320 -0.000 0.000 0.204 218 K C 0.500 177.112 176.600 0.021 0.000 1.050 218 K CA 0.875 57.196 56.287 0.058 0.000 0.942 218 K CB 0.147 32.711 32.500 0.106 0.000 0.724 218 K HN 0.561 nan 8.250 nan 0.000 0.446 219 T N -1.584 112.958 114.554 -0.020 0.000 2.888 219 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 219 T C -0.508 174.142 174.700 -0.083 0.000 1.017 219 T CA -0.972 61.036 62.100 -0.153 0.000 1.022 219 T CB 2.158 70.923 68.868 -0.172 0.000 1.013 219 T HN -0.169 nan 8.240 nan 0.000 0.465 220 V N 1.591 121.456 119.914 -0.081 0.000 2.524 220 V HA 0.717 4.837 4.120 -0.000 0.000 0.297 220 V C 0.290 176.488 176.094 0.173 0.000 1.035 220 V CA -1.155 61.179 62.300 0.057 0.000 0.867 220 V CB 1.187 33.043 31.823 0.055 0.000 1.004 220 V HN 1.339 nan 8.190 nan 0.000 0.426 221 A N 3.805 126.699 122.820 0.124 0.000 2.327 221 A HA 0.647 4.967 4.320 -0.000 0.000 0.283 221 A C -0.717 176.867 177.584 0.000 0.000 1.127 221 A CA -0.353 51.728 52.037 0.073 0.000 0.810 221 A CB 0.298 19.300 19.000 0.003 0.000 1.066 221 A HN 0.912 nan 8.150 nan 0.000 0.492 222 Y N 2.202 122.235 120.300 -0.444 0.000 2.544 222 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 222 Y C 1.648 177.324 175.900 -0.373 0.000 1.136 222 Y CA 1.447 59.004 58.100 -0.906 0.000 1.417 222 Y CB 0.891 38.844 38.460 -0.845 0.000 1.229 222 Y HN 0.773 nan 8.280 nan 0.000 0.532 223 T N 0.753 114.896 114.554 -0.685 0.000 2.990 223 T HA 0.172 4.522 4.350 -0.000 0.000 0.249 223 T C 0.239 174.721 174.700 -0.362 0.000 1.039 223 T CA -0.233 61.652 62.100 -0.357 0.000 1.036 223 T CB -0.050 68.689 68.868 -0.215 0.000 0.994 223 T HN 0.533 nan 8.240 nan 0.000 0.489 224 E N 2.127 121.939 120.200 -0.647 0.000 2.436 224 E HA 0.071 4.421 4.350 -0.000 0.000 0.262 224 E C 0.897 177.443 176.600 -0.090 0.000 1.063 224 E CA -0.085 56.102 56.400 -0.355 0.000 0.944 224 E CB 0.652 30.114 29.700 -0.397 0.000 0.950 224 E HN 0.386 nan 8.360 nan 0.000 0.444 225 Q N 1.263 121.057 119.800 -0.009 0.000 2.049 225 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 225 Q C 0.971 177.040 176.000 0.114 0.000 0.971 225 Q CA 1.274 57.105 55.803 0.047 0.000 0.833 225 Q CB -0.046 28.707 28.738 0.025 0.000 0.896 225 Q HN 0.378 nan 8.270 nan 0.000 0.434 229 S N 0.313 116.018 115.700 0.008 0.000 2.402 229 S HA 0.079 4.549 4.470 -0.000 0.000 0.229 229 S C 2.308 176.931 174.600 0.038 0.000 1.021 229 S CA 1.468 59.663 58.200 -0.009 0.000 0.974 229 S CB -1.242 61.926 63.200 -0.053 0.000 0.800 229 S HN 1.370 nan 8.310 nan 0.000 0.484 230 G N 1.860 110.692 108.800 0.053 0.000 2.402 230 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 230 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 230 G C 1.548 176.519 174.900 0.118 0.000 1.162 230 G CA 0.725 45.869 45.100 0.074 0.000 0.777 230 G HN 0.553 nan 8.290 nan 0.000 0.539 231 K N -0.082 120.406 120.400 0.146 0.000 2.031 231 K HA 0.121 4.441 4.320 -0.000 0.000 0.205 231 K C 2.420 179.225 176.600 0.341 0.000 1.049 231 K CA 0.726 57.154 56.287 0.235 0.000 0.939 231 K CB -0.234 32.431 32.500 0.275 0.000 0.717 231 K HN 0.296 nan 8.250 nan 0.000 0.438 232 I N 1.582 122.295 120.570 0.239 0.000 2.194 232 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 232 I C 2.497 178.775 176.117 0.268 0.000 1.093 232 I CA 1.359 62.801 61.300 0.237 0.000 1.355 232 I CB -0.261 37.797 38.000 0.096 0.000 1.046 232 I HN 0.162 nan 8.210 nan 0.000 0.413 233 K N 1.376 121.885 120.400 0.181 0.000 2.002 233 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 233 K C 2.316 179.003 176.600 0.144 0.000 1.048 233 K CA 1.542 57.921 56.287 0.153 0.000 0.930 233 K CB -0.105 32.469 32.500 0.124 0.000 0.714 233 K HN 0.069 nan 8.250 nan 0.000 0.438 234 K N -0.010 120.489 120.400 0.165 0.000 2.044 234 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 234 K C 2.124 178.817 176.600 0.154 0.000 1.049 234 K CA 1.811 58.186 56.287 0.147 0.000 0.927 234 K CB -0.346 32.242 32.500 0.147 0.000 0.713 234 K HN 0.201 nan 8.250 nan 0.000 0.443 235 F N 1.876 121.890 119.950 0.106 0.000 2.069 235 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 235 F C 1.947 177.749 175.800 0.003 0.000 1.113 235 F CA 1.551 59.610 58.000 0.098 0.000 1.214 235 F CB -0.387 38.785 39.000 0.285 0.000 0.978 235 F HN -0.039 nan 8.300 nan 0.000 0.474 236 I N 0.250 120.697 120.570 -0.205 0.000 2.179 236 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 236 I C 2.449 178.277 176.117 -0.482 0.000 1.088 236 I CA 1.661 62.656 61.300 -0.509 0.000 1.357 236 I CB -0.814 36.868 38.000 -0.531 0.000 1.051 236 I HN 0.269 nan 8.210 nan 0.000 0.409 237 Q N 0.521 120.180 119.800 -0.235 0.000 2.124 237 Q HA -0.223 4.116 4.340 -0.000 0.000 0.202 237 Q C 2.001 177.957 176.000 -0.073 0.000 0.977 237 Q CA 1.443 57.193 55.803 -0.087 0.000 0.850 237 Q CB -0.111 28.658 28.738 0.052 0.000 0.901 237 Q HN 0.554 nan 8.270 nan 0.000 0.429 238 E N -0.203 119.939 120.200 -0.097 0.000 2.358 238 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 238 E C 1.115 177.641 176.600 -0.123 0.000 1.010 238 E CA 0.422 56.788 56.400 -0.058 0.000 0.856 238 E CB 0.256 29.944 29.700 -0.019 0.000 0.795 238 E HN 0.357 nan 8.360 nan 0.000 0.504 239 N N -0.135 118.391 118.700 -0.291 0.000 2.297 239 N HA 0.082 4.822 4.740 -0.000 0.000 0.208 239 N C 1.634 176.947 175.510 -0.328 0.000 1.176 239 N CA 0.022 52.873 53.050 -0.332 0.000 0.882 239 N CB 0.653 38.796 38.487 -0.572 0.000 1.134 239 N HN 0.076 nan 8.380 nan 0.000 0.489 240 I N 0.471 120.767 120.570 -0.458 0.000 2.394 240 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 240 I C 1.234 177.162 176.117 -0.315 0.000 1.136 240 I CA 1.200 62.204 61.300 -0.492 0.000 1.425 240 I CB 0.094 37.654 38.000 -0.734 0.000 1.079 240 I HN -0.125 nan 8.210 nan 0.000 0.425 241 F N 1.263 121.193 119.950 -0.034 0.000 2.416 241 F HA 0.272 4.799 4.527 -0.000 0.000 0.296 241 F C 1.689 177.499 175.800 0.016 0.000 1.099 241 F CA 0.703 58.711 58.000 0.012 0.000 1.427 241 F CB -1.162 37.862 39.000 0.040 0.000 1.079 241 F HN 0.194 nan 8.300 nan 0.000 0.536 242 G N 0.819 109.712 108.800 0.156 0.000 2.698 242 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.233 242 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.233 242 G C 0.975 175.963 174.900 0.146 0.000 1.352 242 G CA -0.114 45.054 45.100 0.114 0.000 0.879 242 G HN 0.204 nan 8.290 nan 0.000 0.567 243 I N -0.668 119.971 120.570 0.115 0.000 2.194 243 I HA -0.102 4.068 4.170 -0.000 0.000 0.246 243 I C 1.732 177.931 176.117 0.136 0.000 1.093 243 I CA 2.091 63.454 61.300 0.104 0.000 1.355 243 I CB -0.124 37.887 38.000 0.019 0.000 1.046 243 I HN 0.612 nan 8.210 nan 0.000 0.413 244 C N 2.160 121.531 119.300 0.118 0.000 3.430 244 C HA 0.347 4.807 4.460 -0.000 0.000 0.268 244 C C -2.422 172.638 174.990 0.118 0.000 1.101 244 C CA -1.549 57.544 59.018 0.125 0.000 1.286 244 C CB -0.239 27.543 27.740 0.070 0.000 1.795 244 C HN 0.073 nan 8.230 nan 0.000 0.569 245 P HA 0.075 nan 4.420 nan 0.000 0.270 245 P C -0.309 177.056 177.300 0.107 0.000 1.223 245 P CA 0.499 63.657 63.100 0.097 0.000 0.785 245 P CB 0.573 32.256 31.700 -0.027 0.000 0.923 249 E N 0.411 120.725 120.200 0.190 0.000 2.110 249 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 249 E C 1.445 178.105 176.600 0.100 0.000 0.988 249 E CA 1.956 58.449 56.400 0.155 0.000 0.804 249 E CB -0.256 29.439 29.700 -0.008 0.000 0.745 249 E HN 0.825 nan 8.360 nan 0.000 0.458 250 D N 0.792 121.222 120.400 0.050 0.000 2.117 250 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 250 D C 1.388 177.707 176.300 0.033 0.000 0.987 250 D CA 1.555 55.573 54.000 0.030 0.000 0.829 250 D CB 0.002 40.811 40.800 0.016 0.000 0.961 250 D HN 0.136 nan 8.370 nan 0.000 0.460 251 N N -0.164 118.553 118.700 0.029 0.000 2.236 251 N HA -0.060 4.680 4.740 -0.000 0.000 0.196 251 N C 1.150 176.628 175.510 -0.053 0.000 1.114 251 N CA 0.304 53.363 53.050 0.014 0.000 0.859 251 N CB -0.286 38.215 38.487 0.024 0.000 0.982 251 N HN 0.283 nan 8.380 nan 0.000 0.493 252 K N 0.331 120.726 120.400 -0.009 0.000 2.103 252 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 252 K C 0.491 177.065 176.600 -0.043 0.000 1.048 252 K CA 1.722 57.982 56.287 -0.045 0.000 0.930 252 K CB -0.175 32.365 32.500 0.067 0.000 0.716 252 K HN -0.097 nan 8.250 nan 0.000 0.444 253 D N 0.663 121.066 120.400 0.005 0.000 2.312 253 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 253 D C 1.839 178.153 176.300 0.022 0.000 0.964 253 D CA 0.761 54.770 54.000 0.015 0.000 0.877 253 D CB 0.091 40.908 40.800 0.027 0.000 0.924 253 D HN 0.283 nan 8.370 nan 0.000 0.515 254 L N -0.063 121.177 121.223 0.028 0.000 2.249 254 L HA 0.094 4.433 4.340 -0.000 0.000 0.207 254 L C 2.262 179.163 176.870 0.051 0.000 1.090 254 L CA 0.355 55.264 54.840 0.115 0.000 0.802 254 L CB 0.051 42.271 42.059 0.268 0.000 0.947 254 L HN -0.044 nan 8.230 nan 0.000 0.453 255 I N -0.982 119.500 120.570 -0.147 0.000 2.500 255 I HA -0.124 4.046 4.170 -0.000 0.000 0.252 255 I C 1.121 177.176 176.117 -0.104 0.000 1.142 255 I CA 0.642 61.807 61.300 -0.224 0.000 1.451 255 I CB 0.003 37.766 38.000 -0.395 0.000 1.093 255 I HN 0.302 nan 8.210 nan 0.000 0.430 256 Q N -0.125 119.632 119.800 -0.072 0.000 2.212 256 Q HA 0.398 4.738 4.340 -0.000 0.000 0.238 256 Q C 0.855 176.856 176.000 0.002 0.000 0.955 256 Q CA 0.493 56.272 55.803 -0.040 0.000 0.906 256 Q CB 1.504 30.224 28.738 -0.030 0.000 1.215 256 Q HN 0.392 nan 8.270 nan 0.000 0.478 257 G N 0.371 109.179 108.800 0.014 0.000 2.307 257 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.210 257 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.210 257 G C -0.193 174.730 174.900 0.038 0.000 1.005 257 G CA -0.193 44.926 45.100 0.031 0.000 0.634 257 G HN 0.450 nan 8.290 nan 0.000 0.496 258 K N 0.771 121.190 120.400 0.032 0.000 2.258 258 K HA 0.586 4.906 4.320 -0.000 0.000 0.236 258 K C -1.234 175.382 176.600 0.027 0.000 1.008 258 K CA -1.053 55.258 56.287 0.041 0.000 0.869 258 K CB 1.231 33.758 32.500 0.046 0.000 1.171 258 K HN -0.018 nan 8.250 nan 0.000 0.447 259 D N 1.253 121.678 120.400 0.041 0.000 2.533 259 D HA 0.100 4.739 4.640 -0.000 0.000 0.236 259 D C -0.668 175.595 176.300 -0.062 0.000 1.137 259 D CA 0.373 54.389 54.000 0.026 0.000 0.867 259 D CB 0.239 41.087 40.800 0.079 0.000 1.170 259 D HN 0.213 nan 8.370 nan 0.000 0.474 260 L N 3.004 124.157 121.223 -0.116 0.000 2.505 260 L HA 0.425 4.764 4.340 -0.000 0.000 0.266 260 L C -1.761 174.947 176.870 -0.270 0.000 0.954 260 L CA -0.705 54.017 54.840 -0.195 0.000 0.852 260 L CB 1.866 43.852 42.059 -0.122 0.000 1.282 260 L HN 0.361 nan 8.230 nan 0.000 0.403 261 L N 5.607 126.591 121.223 -0.399 0.000 2.295 261 L HA 0.702 5.041 4.340 -0.000 0.000 0.285 261 L C -1.144 175.564 176.870 -0.270 0.000 1.035 261 L CA -0.213 54.418 54.840 -0.347 0.000 0.806 261 L CB 1.066 42.879 42.059 -0.410 0.000 1.214 261 L HN 0.659 nan 8.230 nan 0.000 0.426 262 I N 4.723 125.101 120.570 -0.320 0.000 2.474 262 I HA 0.546 4.716 4.170 -0.000 0.000 0.294 262 I C -0.187 175.680 176.117 -0.418 0.000 1.005 262 I CA -0.667 60.354 61.300 -0.465 0.000 1.113 262 I CB 2.038 39.521 38.000 -0.860 0.000 1.289 262 I HN 0.705 nan 8.210 nan 0.000 0.436 263 A N 6.354 129.011 122.820 -0.271 0.000 2.258 263 A HA 0.644 4.964 4.320 -0.000 0.000 0.316 263 A C -1.371 176.170 177.584 -0.070 0.000 1.279 263 A CA -0.231 51.753 52.037 -0.088 0.000 0.876 263 A CB 0.043 19.076 19.000 0.055 0.000 1.170 263 A HN 0.589 nan 8.150 nan 0.000 0.520 264 Y N 2.482 122.774 120.300 -0.012 0.000 2.328 264 Y HA 0.550 5.100 4.550 -0.000 0.000 0.337 264 Y C 0.208 176.118 175.900 0.015 0.000 1.008 264 Y CA 0.103 58.180 58.100 -0.039 0.000 1.129 264 Y CB 0.926 39.337 38.460 -0.081 0.000 1.185 264 Y HN 0.804 nan 8.280 nan 0.000 0.476 265 Y N -1.396 118.879 120.300 -0.041 0.000 2.982 265 Y HA 0.319 4.869 4.550 -0.000 0.000 0.312 265 Y C -0.908 174.936 175.900 -0.093 0.000 1.601 265 Y CA -1.708 56.292 58.100 -0.167 0.000 1.092 265 Y CB 0.338 38.565 38.460 -0.389 0.000 1.918 265 Y HN 0.332 nan 8.280 nan 0.000 0.425 266 D N 1.245 121.656 120.400 0.018 0.000 2.934 266 D HA 0.185 4.825 4.640 -0.000 0.000 0.237 266 D C -0.334 175.867 176.300 -0.164 0.000 1.158 266 D CA -0.085 53.883 54.000 -0.052 0.000 0.971 266 D CB -0.319 40.492 40.800 0.019 0.000 1.123 266 D HN 0.416 nan 8.370 nan 0.000 0.467 267 V N 1.115 120.753 119.914 -0.460 0.000 2.450 267 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 267 V C 0.253 176.204 176.094 -0.238 0.000 1.019 267 V CA 0.228 62.225 62.300 -0.506 0.000 1.062 267 V CB 0.170 31.589 31.823 -0.673 0.000 0.979 267 V HN 0.394 nan 8.190 nan 0.000 0.477 268 D N 3.535 123.770 120.400 -0.274 0.000 2.251 268 D HA 0.166 4.806 4.640 -0.000 0.000 0.210 268 D C -0.487 175.728 176.300 -0.142 0.000 1.304 268 D CA -0.493 53.453 54.000 -0.089 0.000 0.912 268 D CB 0.419 41.186 40.800 -0.054 0.000 1.553 268 D HN 0.381 nan 8.370 nan 0.000 0.526 269 Y N 1.633 121.977 120.300 0.073 0.000 2.466 269 Y HA 0.199 4.749 4.550 -0.000 0.000 0.272 269 Y C 1.819 177.724 175.900 0.009 0.000 1.169 269 Y CA 0.380 58.520 58.100 0.066 0.000 1.285 269 Y CB 0.653 39.186 38.460 0.121 0.000 1.078 269 Y HN 0.406 nan 8.280 nan 0.000 0.523 270 E N -0.094 120.172 120.200 0.110 0.000 2.075 270 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 270 E C 1.614 178.234 176.600 0.033 0.000 0.969 270 E CA 0.715 57.148 56.400 0.054 0.000 0.815 270 E CB 0.144 29.866 29.700 0.037 0.000 0.776 270 E HN 0.133 nan 8.360 nan 0.000 0.457 271 K N 0.129 120.538 120.400 0.016 0.000 2.360 271 K HA 0.117 4.437 4.320 -0.000 0.000 0.196 271 K C 0.468 177.063 176.600 -0.008 0.000 1.049 271 K CA 0.206 56.495 56.287 0.004 0.000 1.049 271 K CB 0.634 33.134 32.500 -0.000 0.000 0.881 271 K HN -0.062 nan 8.250 nan 0.000 0.542 272 N N 0.416 119.095 118.700 -0.036 0.000 2.646 272 N HA 0.187 4.927 4.740 -0.000 0.000 0.296 272 N C 0.319 175.750 175.510 -0.132 0.000 1.886 272 N CA 0.069 53.084 53.050 -0.058 0.000 0.855 272 N CB 0.524 38.981 38.487 -0.051 0.000 1.336 272 N HN -0.041 nan 8.380 nan 0.000 0.496 273 A N 0.745 123.525 122.820 -0.066 0.000 1.908 273 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 273 A C 2.072 179.659 177.584 0.005 0.000 1.181 273 A CA 1.709 53.735 52.037 -0.017 0.000 0.627 273 A CB -0.382 18.738 19.000 0.200 0.000 0.818 273 A HN 0.521 nan 8.150 nan 0.000 0.445 274 K N -0.789 119.629 120.400 0.030 0.000 2.032 274 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 274 K C 1.961 178.591 176.600 0.051 0.000 1.048 274 K CA 1.760 58.075 56.287 0.046 0.000 0.927 274 K CB -0.580 31.933 32.500 0.022 0.000 0.712 274 K HN 0.350 nan 8.250 nan 0.000 0.441 275 G N -0.460 108.363 108.800 0.038 0.000 2.408 275 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 275 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 275 G C 1.405 176.464 174.900 0.265 0.000 1.156 275 G CA 0.589 45.755 45.100 0.110 0.000 0.793 275 G HN 0.327 nan 8.290 nan 0.000 0.535 276 S N 1.227 116.978 115.700 0.086 0.000 2.359 276 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 276 S C 2.138 176.864 174.600 0.210 0.000 1.039 276 S CA 1.684 59.889 58.200 0.009 0.000 1.042 276 S CB -0.490 62.180 63.200 -0.884 0.000 0.915 276 S HN 0.591 nan 8.310 nan 0.000 0.439 277 N N -0.268 118.536 118.700 0.173 0.000 2.188 277 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 277 N C 1.689 177.289 175.510 0.151 0.000 1.018 277 N CA 1.092 54.282 53.050 0.233 0.000 0.858 277 N CB -0.269 38.351 38.487 0.221 0.000 0.989 277 N HN 0.421 nan 8.380 nan 0.000 0.426 278 Y N 0.211 120.475 120.300 -0.060 0.000 2.081 278 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 278 Y C 1.530 177.226 175.900 -0.340 0.000 1.163 278 Y CA 1.741 59.678 58.100 -0.272 0.000 1.135 278 Y CB -0.308 37.847 38.460 -0.509 0.000 0.970 278 Y HN 0.147 nan 8.280 nan 0.000 0.498 279 W N -0.045 121.279 121.300 0.040 0.000 2.443 279 W HA 0.010 4.670 4.660 -0.000 0.000 0.296 279 W C 2.786 179.180 176.519 -0.209 0.000 1.202 279 W CA 1.139 58.303 57.345 -0.303 0.000 1.312 279 W CB -0.435 28.402 29.460 -1.039 0.000 1.120 279 W HN -0.137 nan 8.180 nan 0.000 0.536 280 R N 1.043 121.666 120.500 0.204 0.000 2.096 280 R HA -0.162 4.177 4.340 -0.000 0.000 0.235 280 R C 1.488 177.868 176.300 0.134 0.000 1.127 280 R CA 2.025 58.261 56.100 0.226 0.000 0.968 280 R CB -0.626 29.858 30.300 0.306 0.000 0.861 280 R HN 0.276 nan 8.270 nan 0.000 0.440 281 N N -0.383 118.386 118.700 0.114 0.000 2.244 281 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 281 N C 1.741 177.295 175.510 0.074 0.000 1.016 281 N CA 0.955 54.100 53.050 0.159 0.000 0.866 281 N CB 0.031 38.597 38.487 0.132 0.000 0.980 281 N HN 0.221 nan 8.380 nan 0.000 0.430 282 R N 0.620 121.118 120.500 -0.004 0.000 2.073 282 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 282 R C 0.817 177.184 176.300 0.112 0.000 1.120 282 R CA 0.393 56.521 56.100 0.047 0.000 0.967 282 R CB -0.195 30.167 30.300 0.104 0.000 0.862 282 R HN -0.004 nan 8.270 nan 0.000 0.436 287 A N 0.579 123.171 122.820 -0.379 0.000 1.903 287 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 287 A C 2.005 179.391 177.584 -0.330 0.000 1.191 287 A CA 2.908 54.444 52.037 -0.834 0.000 0.638 287 A CB -0.548 17.521 19.000 -1.552 0.000 0.823 287 A HN 0.551 nan 8.150 nan 0.000 0.451 288 K N -0.322 119.889 120.400 -0.315 0.000 2.097 288 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 288 K C 2.016 178.576 176.600 -0.068 0.000 1.050 288 K CA 1.454 57.637 56.287 -0.172 0.000 0.938 288 K CB -0.156 32.220 32.500 -0.207 0.000 0.718 288 K HN 0.504 nan 8.250 nan 0.000 0.442 289 K N -0.241 120.116 120.400 -0.072 0.000 2.032 289 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 289 K C 2.042 178.553 176.600 -0.149 0.000 1.048 289 K CA 1.711 57.924 56.287 -0.124 0.000 0.927 289 K CB -0.248 32.131 32.500 -0.202 0.000 0.712 289 K HN 0.115 nan 8.250 nan 0.000 0.441 290 F N 1.328 121.306 119.950 0.047 0.000 2.186 290 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 290 F C 2.165 178.042 175.800 0.129 0.000 1.090 290 F CA 0.863 58.955 58.000 0.153 0.000 1.307 290 F CB -0.373 38.776 39.000 0.249 0.000 1.019 290 F HN -0.092 nan 8.300 nan 0.000 0.489 291 L N -0.345 121.025 121.223 0.244 0.000 2.017 291 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 291 L C 2.086 178.986 176.870 0.050 0.000 1.073 291 L CA 1.248 56.180 54.840 0.153 0.000 0.745 291 L CB -0.745 41.394 42.059 0.134 0.000 0.894 291 L HN 0.043 nan 8.230 nan 0.000 0.432 292 D N 0.540 120.948 120.400 0.013 0.000 2.149 292 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 292 D C 1.302 177.563 176.300 -0.066 0.000 0.990 292 D CA 1.176 55.161 54.000 -0.024 0.000 0.839 292 D CB -0.257 40.526 40.800 -0.029 0.000 0.948 292 D HN 0.345 nan 8.370 nan 0.000 0.460 293 A N 0.170 122.932 122.820 -0.097 0.000 2.281 293 A HA 0.397 4.717 4.320 -0.000 0.000 0.271 293 A C 1.935 179.361 177.584 -0.264 0.000 1.196 293 A CA 0.445 52.367 52.037 -0.191 0.000 0.807 293 A CB -0.441 18.430 19.000 -0.216 0.000 1.138 293 A HN 0.201 nan 8.150 nan 0.000 0.506 294 G N -1.724 106.815 108.800 -0.435 0.000 2.479 294 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.220 294 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.220 294 G C 0.490 175.206 174.900 -0.306 0.000 1.115 294 G CA 1.123 46.006 45.100 -0.362 0.000 0.757 294 G HN 0.854 nan 8.290 nan 0.000 0.560 295 H N 0.103 119.056 119.070 -0.195 0.000 2.928 295 H HA 0.362 4.918 4.556 -0.000 0.000 0.338 295 H C -0.025 175.256 175.328 -0.078 0.000 1.047 295 H CA 0.279 56.123 56.048 -0.341 0.000 1.435 295 H CB 0.747 29.875 29.762 -1.058 0.000 1.428 295 H HN 0.056 nan 8.280 nan 0.000 0.590 296 K N 2.992 123.483 120.400 0.152 0.000 2.293 296 K HA 0.455 4.775 4.320 -0.000 0.000 0.267 296 K C -1.331 175.453 176.600 0.307 0.000 1.010 296 K CA -0.651 55.754 56.287 0.197 0.000 0.875 296 K CB 1.103 33.683 32.500 0.134 0.000 1.106 296 K HN 0.271 nan 8.250 nan 0.000 0.450 297 L N 2.334 123.711 121.223 0.256 0.000 2.591 297 L HA 0.369 4.709 4.340 -0.000 0.000 0.257 297 L C -1.741 175.072 176.870 -0.096 0.000 0.935 297 L CA -0.517 54.367 54.840 0.073 0.000 0.873 297 L CB 1.985 44.078 42.059 0.056 0.000 1.397 297 L HN 0.490 nan 8.230 nan 0.000 0.414 298 N N 2.777 121.359 118.700 -0.196 0.000 2.495 298 N HA 0.624 5.364 4.740 -0.000 0.000 0.280 298 N C -1.449 173.800 175.510 -0.436 0.000 1.168 298 N CA 0.076 53.039 53.050 -0.144 0.000 0.978 298 N CB 1.072 39.536 38.487 -0.038 0.000 1.191 298 N HN 0.419 nan 8.380 nan 0.000 0.497 299 F N -0.011 119.935 119.950 -0.008 0.000 2.565 299 F HA 0.690 5.216 4.527 -0.000 0.000 0.313 299 F C 0.122 175.885 175.800 -0.062 0.000 1.091 299 F CA -0.810 57.169 58.000 -0.036 0.000 0.915 299 F CB 1.936 40.933 39.000 -0.004 0.000 1.208 299 F HN 0.413 nan 8.300 nan 0.000 0.453 300 A N 1.199 124.053 122.820 0.056 0.000 2.606 300 A HA 0.852 5.172 4.320 -0.000 0.000 0.293 300 A C -1.475 176.083 177.584 -0.044 0.000 1.082 300 A CA -0.846 51.177 52.037 -0.025 0.000 0.685 300 A CB 1.537 20.446 19.000 -0.152 0.000 1.284 300 A HN 0.937 nan 8.150 nan 0.000 0.408 301 V N -1.598 118.316 119.914 -0.001 0.000 2.667 301 V HA 0.997 5.117 4.120 -0.000 0.000 0.308 301 V C 0.069 176.105 176.094 -0.097 0.000 1.048 301 V CA -0.187 62.103 62.300 -0.017 0.000 0.928 301 V CB 0.983 32.880 31.823 0.124 0.000 1.004 301 V HN 2.248 nan 8.190 nan 0.000 0.444 302 A N 2.194 124.880 122.820 -0.224 0.000 2.549 302 A HA 0.771 5.091 4.320 -0.000 0.000 0.297 302 A C -0.208 177.388 177.584 0.020 0.000 1.061 302 A CA -0.223 51.776 52.037 -0.065 0.000 0.690 302 A CB 1.688 20.496 19.000 -0.319 0.000 1.287 302 A HN 1.513 nan 8.150 nan 0.000 0.402 303 S N 0.422 116.262 115.700 0.233 0.000 2.525 303 S HA 0.065 4.534 4.470 -0.000 0.000 0.285 303 S C 1.289 176.023 174.600 0.223 0.000 1.283 303 S CA 0.015 58.287 58.200 0.119 0.000 1.072 303 S CB 0.066 63.339 63.200 0.121 0.000 0.867 303 S HN 0.737 nan 8.310 nan 0.000 0.492 304 R N 3.633 124.199 120.500 0.110 0.000 2.193 304 R HA -0.073 4.266 4.340 -0.000 0.000 0.229 304 R C 2.145 178.458 176.300 0.021 0.000 1.110 304 R CA 1.577 57.733 56.100 0.092 0.000 0.988 304 R CB -0.069 30.242 30.300 0.017 0.000 0.871 304 R HN 0.759 nan 8.270 nan 0.000 0.458 305 K N -0.813 119.593 120.400 0.011 0.000 2.029 305 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 305 K C 1.685 178.256 176.600 -0.047 0.000 1.042 305 K CA 1.674 57.947 56.287 -0.022 0.000 0.949 305 K CB -0.039 32.446 32.500 -0.025 0.000 0.740 305 K HN 0.021 nan 8.250 nan 0.000 0.442 306 T N 0.741 115.246 114.554 -0.083 0.000 2.699 306 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 306 T C 0.792 175.251 174.700 -0.401 0.000 1.036 306 T CA 1.422 63.362 62.100 -0.267 0.000 1.147 306 T CB -0.218 68.404 68.868 -0.411 0.000 0.862 306 T HN 0.159 nan 8.240 nan 0.000 0.446 307 F N 1.648 121.590 119.950 -0.012 0.000 2.916 307 F HA 0.293 4.820 4.527 -0.000 0.000 0.294 307 F C 1.944 177.427 175.800 -0.528 0.000 1.189 307 F CA -0.749 57.069 58.000 -0.303 0.000 1.369 307 F CB -0.535 38.482 39.000 0.028 0.000 0.961 307 F HN 0.108 nan 8.300 nan 0.000 0.508 308 S N -0.801 114.717 115.700 -0.305 0.000 2.382 308 S HA -0.293 4.177 4.470 -0.000 0.000 0.228 308 S C 1.846 176.302 174.600 -0.240 0.000 1.027 308 S CA 1.798 59.873 58.200 -0.210 0.000 0.991 308 S CB -0.964 62.194 63.200 -0.070 0.000 0.823 308 S HN 0.670 nan 8.310 nan 0.000 0.469 309 H N 1.326 120.401 119.070 0.008 0.000 2.387 309 H HA 0.138 4.694 4.556 -0.000 0.000 0.299 309 H C 1.954 177.287 175.328 0.008 0.000 1.099 309 H CA 1.377 57.427 56.048 0.003 0.000 1.315 309 H CB -0.668 29.101 29.762 0.011 0.000 1.380 309 H HN 0.469 nan 8.280 nan 0.000 0.513 310 E N 0.769 120.823 120.200 -0.242 0.000 2.153 310 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 310 E C 2.126 178.666 176.600 -0.100 0.000 0.988 310 E CA 0.892 57.260 56.400 -0.054 0.000 0.811 310 E CB -0.041 29.713 29.700 0.089 0.000 0.746 310 E HN 0.503 nan 8.360 nan 0.000 0.466 311 L N 1.064 122.175 121.223 -0.187 0.000 2.046 311 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 311 L C 2.665 179.462 176.870 -0.121 0.000 1.077 311 L CA 1.380 56.104 54.840 -0.193 0.000 0.747 311 L CB -0.633 41.243 42.059 -0.305 0.000 0.896 311 L HN 0.170 nan 8.230 nan 0.000 0.432 312 S N -0.877 114.751 115.700 -0.119 0.000 2.420 312 S HA -0.230 4.240 4.470 -0.000 0.000 0.237 312 S C 1.471 175.994 174.600 -0.128 0.000 1.023 312 S CA 1.463 59.608 58.200 -0.093 0.000 0.991 312 S CB -0.559 62.610 63.200 -0.052 0.000 0.792 312 S HN 0.412 nan 8.310 nan 0.000 0.488 313 D N 0.997 121.249 120.400 -0.247 0.000 2.218 313 D HA -0.017 4.623 4.640 -0.000 0.000 0.204 313 D C 0.814 176.783 176.300 -0.553 0.000 0.976 313 D CA 0.924 54.672 54.000 -0.419 0.000 0.853 313 D CB -0.287 40.085 40.800 -0.713 0.000 0.939 313 D HN 0.552 nan 8.370 nan 0.000 0.481 314 F N -0.836 118.945 119.950 -0.281 0.000 2.678 314 F HA 0.314 4.840 4.527 -0.000 0.000 0.305 314 F C 1.858 177.081 175.800 -0.962 0.000 1.090 314 F CA 0.066 57.691 58.000 -0.626 0.000 1.272 314 F CB 0.359 39.123 39.000 -0.394 0.000 1.060 314 F HN -0.047 nan 8.300 nan 0.000 0.576 315 G N 1.068 109.619 108.800 -0.415 0.000 2.155 315 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 315 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 315 G C 0.194 175.004 174.900 -0.150 0.000 0.983 315 G CA 0.096 45.075 45.100 -0.202 0.000 0.676 315 G HN 0.295 nan 8.290 nan 0.000 0.528 316 L N -0.015 121.113 121.223 -0.158 0.000 2.439 316 L HA 0.663 5.002 4.340 -0.000 0.000 0.259 316 L C 0.478 177.272 176.870 -0.127 0.000 1.129 316 L CA -0.865 53.887 54.840 -0.146 0.000 0.803 316 L CB 0.785 42.727 42.059 -0.196 0.000 1.161 316 L HN 0.038 nan 8.230 nan 0.000 0.462 317 E N 0.376 120.505 120.200 -0.118 0.000 2.263 317 E HA 0.298 4.647 4.350 -0.000 0.000 0.264 317 E C -1.117 175.414 176.600 -0.116 0.000 0.923 317 E CA -0.518 55.824 56.400 -0.097 0.000 0.802 317 E CB 2.162 31.821 29.700 -0.069 0.000 1.228 317 E HN 0.401 nan 8.360 nan 0.000 0.417 318 S N 0.672 116.313 115.700 -0.099 0.000 2.513 318 S HA 0.438 4.908 4.470 -0.000 0.000 0.276 318 S C -0.248 174.311 174.600 -0.068 0.000 1.254 318 S CA -0.257 57.887 58.200 -0.093 0.000 1.053 318 S CB 0.256 63.408 63.200 -0.081 0.000 0.958 318 S HN 0.557 nan 8.310 nan 0.000 0.491 319 T N 0.912 115.427 114.554 -0.065 0.000 2.887 319 T HA 0.721 5.071 4.350 -0.000 0.000 0.292 319 T C 0.574 175.247 174.700 -0.045 0.000 1.087 319 T CA -0.346 61.723 62.100 -0.052 0.000 1.009 319 T CB 1.269 70.104 68.868 -0.055 0.000 1.203 319 T HN 0.585 nan 8.240 nan 0.000 0.518 320 A N 0.257 123.055 122.820 -0.037 0.000 2.251 320 A HA 0.564 4.884 4.320 -0.000 0.000 0.209 320 A C 1.314 178.878 177.584 -0.033 0.000 1.187 320 A CA 0.139 52.157 52.037 -0.030 0.000 0.823 320 A CB -1.114 17.872 19.000 -0.022 0.000 0.846 320 A HN 1.242 nan 8.150 nan 0.000 0.486 321 G N 0.238 109.009 108.800 -0.049 0.000 2.559 321 G HA2 0.260 4.220 3.960 -0.000 0.000 0.235 321 G HA3 0.260 4.220 3.960 -0.000 0.000 0.235 321 G C 0.657 175.503 174.900 -0.090 0.000 1.266 321 G CA 0.366 45.427 45.100 -0.065 0.000 0.847 321 G HN 0.644 nan 8.290 nan 0.000 0.583 322 E N 0.937 121.078 120.200 -0.098 0.000 2.230 322 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 322 E C 0.591 176.851 176.600 -0.567 0.000 0.987 322 E CA 0.077 56.394 56.400 -0.139 0.000 0.841 322 E CB 0.069 29.815 29.700 0.077 0.000 0.783 322 E HN 0.460 nan 8.360 nan 0.000 0.481 323 I N 3.318 123.576 120.570 -0.519 0.000 2.396 323 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 323 I C -2.156 173.513 176.117 -0.746 0.000 1.056 323 I CA -2.443 58.356 61.300 -0.835 0.000 1.365 323 I CB 0.825 38.605 38.000 -0.367 0.000 1.407 323 I HN -0.080 nan 8.210 nan 0.000 0.509 324 P HA 0.060 nan 4.420 nan 0.000 0.269 324 P C -0.769 176.339 177.300 -0.320 0.000 1.209 324 P CA -0.235 62.457 63.100 -0.680 0.000 0.776 324 P CB 0.610 31.658 31.700 -1.087 0.000 0.876 325 V N 0.652 120.478 119.914 -0.146 0.000 2.732 325 V HA 0.733 4.852 4.120 -0.000 0.000 0.310 325 V C -0.468 175.601 176.094 -0.042 0.000 1.053 325 V CA -0.763 61.481 62.300 -0.092 0.000 0.957 325 V CB 1.974 33.727 31.823 -0.117 0.000 1.018 325 V HN 0.205 nan 8.190 nan 0.000 0.452 326 V N 2.509 122.324 119.914 -0.164 0.000 2.686 326 V HA 0.928 5.048 4.120 -0.000 0.000 0.306 326 V C 0.100 175.938 176.094 -0.428 0.000 1.065 326 V CA 0.154 62.316 62.300 -0.230 0.000 0.894 326 V CB 1.565 33.234 31.823 -0.256 0.000 1.004 326 V HN 1.515 nan 8.190 nan 0.000 0.424 327 A N 5.093 127.663 122.820 -0.416 0.000 2.515 327 A HA 0.930 5.250 4.320 -0.000 0.000 0.298 327 A C -1.234 176.095 177.584 -0.425 0.000 1.059 327 A CA -0.528 51.148 52.037 -0.602 0.000 0.698 327 A CB 1.449 19.568 19.000 -1.469 0.000 1.289 327 A HN 0.722 nan 8.150 nan 0.000 0.404 328 I N 1.214 121.688 120.570 -0.161 0.000 2.460 328 I HA 0.532 4.702 4.170 -0.000 0.000 0.298 328 I C 0.381 176.559 176.117 0.101 0.000 0.989 328 I CA -0.503 60.726 61.300 -0.119 0.000 1.173 328 I CB 1.708 39.531 38.000 -0.295 0.000 1.338 328 I HN 0.699 nan 8.210 nan 0.000 0.456 329 R N 3.927 124.498 120.500 0.119 0.000 2.480 329 R HA 0.433 4.772 4.340 -0.000 0.000 0.306 329 R C -0.615 175.765 176.300 0.133 0.000 0.958 329 R CA -0.462 55.769 56.100 0.219 0.000 0.861 329 R CB 1.721 32.189 30.300 0.281 0.000 1.171 329 R HN 0.809 nan 8.270 nan 0.000 0.445 330 T N 0.887 115.546 114.554 0.175 0.000 2.904 330 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 330 T C 1.514 176.280 174.700 0.110 0.000 1.018 330 T CA -0.136 62.063 62.100 0.166 0.000 1.075 330 T CB 1.701 70.719 68.868 0.251 0.000 0.986 330 T HN 0.634 nan 8.240 nan 0.000 0.523 331 A N 1.705 124.580 122.820 0.091 0.000 1.958 331 A HA -0.110 4.210 4.320 -0.000 0.000 0.221 331 A C 2.144 179.767 177.584 0.065 0.000 1.178 331 A CA 1.236 53.315 52.037 0.070 0.000 0.642 331 A CB -0.645 18.394 19.000 0.065 0.000 0.816 331 A HN 0.745 nan 8.150 nan 0.000 0.453 332 K N -1.365 119.080 120.400 0.076 0.000 2.487 332 K HA 0.149 4.469 4.320 -0.000 0.000 0.192 332 K C 1.140 177.772 176.600 0.053 0.000 1.027 332 K CA 0.774 57.099 56.287 0.062 0.000 1.054 332 K CB -0.205 32.335 32.500 0.068 0.000 0.824 332 K HN 0.860 nan 8.250 nan 0.000 0.510 333 G N 1.272 110.107 108.800 0.059 0.000 2.176 333 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 333 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 333 G C -0.236 174.675 174.900 0.018 0.000 0.986 333 G CA -0.300 44.820 45.100 0.033 0.000 0.643 333 G HN 0.373 nan 8.290 nan 0.000 0.522 334 E N 0.653 120.876 120.200 0.039 0.000 2.331 334 E HA 0.514 4.864 4.350 -0.000 0.000 0.272 334 E C 0.084 176.618 176.600 -0.111 0.000 1.036 334 E CA -0.036 56.323 56.400 -0.068 0.000 0.864 334 E CB 0.731 30.423 29.700 -0.015 0.000 1.035 334 E HN 0.313 nan 8.360 nan 0.000 0.408 335 K N 2.400 122.634 120.400 -0.277 0.000 2.270 335 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 335 K C -1.167 175.202 176.600 -0.384 0.000 0.936 335 K CA -0.600 55.652 56.287 -0.059 0.000 0.809 335 K CB 1.312 33.932 32.500 0.199 0.000 1.131 335 K HN 0.282 nan 8.250 nan 0.000 0.427 336 F N 1.145 121.251 119.950 0.261 0.000 2.539 336 F HA 0.385 4.912 4.527 -0.000 0.000 0.318 336 F C -0.106 175.852 175.800 0.263 0.000 1.135 336 F CA -0.930 57.230 58.000 0.267 0.000 0.915 336 F CB 1.593 40.709 39.000 0.192 0.000 1.176 336 F HN 0.105 nan 8.300 nan 0.000 0.440 340 E N 2.104 122.292 120.200 -0.020 0.000 2.373 340 E HA 0.171 4.521 4.350 -0.000 0.000 0.263 340 E C -0.120 176.466 176.600 -0.023 0.000 1.073 340 E CA -0.156 56.238 56.400 -0.011 0.000 0.894 340 E CB 0.959 30.659 29.700 -0.001 0.000 1.008 340 E HN 0.053 nan 8.360 nan 0.000 0.420 341 E N 1.567 121.766 120.200 -0.000 0.000 2.415 341 E HA -0.044 4.306 4.350 -0.000 0.000 0.262 341 E C -0.929 175.707 176.600 0.060 0.000 1.038 341 E CA -0.054 56.359 56.400 0.022 0.000 0.921 341 E CB 0.474 30.191 29.700 0.030 0.000 0.950 341 E HN 0.320 nan 8.360 nan 0.000 0.438 342 F N 3.626 123.530 119.950 -0.077 0.000 2.466 342 F HA 0.034 4.561 4.527 -0.000 0.000 0.363 342 F C 0.267 176.097 175.800 0.050 0.000 1.109 342 F CA -0.462 57.510 58.000 -0.048 0.000 1.161 342 F CB 0.402 39.319 39.000 -0.138 0.000 1.117 342 F HN 0.247 nan 8.300 nan 0.000 0.539 343 S N 5.449 121.179 115.700 0.051 0.000 2.545 343 S HA 0.317 4.787 4.470 -0.000 0.000 0.275 343 S C 1.133 175.888 174.600 0.258 0.000 1.299 343 S CA -0.870 57.413 58.200 0.139 0.000 1.048 343 S CB 1.656 64.871 63.200 0.025 0.000 0.938 343 S HN 0.890 nan 8.310 nan 0.000 0.496 344 R N 1.036 121.761 120.500 0.374 0.000 2.170 344 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 344 R C 1.067 177.446 176.300 0.131 0.000 1.145 344 R CA 1.790 58.092 56.100 0.337 0.000 0.984 344 R CB -0.382 30.069 30.300 0.251 0.000 0.869 344 R HN 0.892 nan 8.270 nan 0.000 0.455 345 D N -1.348 119.091 120.400 0.065 0.000 2.340 345 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 345 D C 1.127 177.407 176.300 -0.032 0.000 1.039 345 D CA 0.771 54.775 54.000 0.008 0.000 0.866 345 D CB 0.030 40.836 40.800 0.009 0.000 0.913 345 D HN 0.231 nan 8.370 nan 0.000 0.523 346 G N 0.879 109.624 108.800 -0.092 0.000 2.175 346 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.265 346 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.265 346 G C 1.107 175.887 174.900 -0.201 0.000 0.979 346 G CA 0.701 45.663 45.100 -0.230 0.000 0.663 346 G HN 0.470 nan 8.290 nan 0.000 0.533 347 K N 0.065 120.392 120.400 -0.123 0.000 2.228 347 K HA 0.311 4.630 4.320 -0.000 0.000 0.202 347 K C 2.967 179.525 176.600 -0.069 0.000 1.051 347 K CA 0.979 57.233 56.287 -0.056 0.000 0.960 347 K CB -0.165 32.323 32.500 -0.019 0.000 0.743 347 K HN 0.483 nan 8.250 nan 0.000 0.458 348 A N 1.656 124.392 122.820 -0.139 0.000 1.883 348 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 348 A C 2.100 179.620 177.584 -0.106 0.000 1.186 348 A CA 1.259 53.225 52.037 -0.117 0.000 0.624 348 A CB -0.536 18.372 19.000 -0.153 0.000 0.822 348 A HN 0.241 nan 8.150 nan 0.000 0.444 349 L N 0.017 121.083 121.223 -0.261 0.000 2.046 349 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 349 L C 2.247 179.135 176.870 0.030 0.000 1.077 349 L CA 2.675 57.444 54.840 -0.119 0.000 0.747 349 L CB -0.644 41.257 42.059 -0.265 0.000 0.896 349 L HN 0.606 nan 8.230 nan 0.000 0.432 350 E N -0.669 119.554 120.200 0.037 0.000 2.058 350 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 350 E C 2.326 179.021 176.600 0.158 0.000 0.997 350 E CA 1.362 57.872 56.400 0.183 0.000 0.801 350 E CB -0.059 29.748 29.700 0.179 0.000 0.746 350 E HN 0.479 nan 8.360 nan 0.000 0.450 351 R N -0.523 120.036 120.500 0.098 0.000 2.096 351 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 351 R C 2.356 178.696 176.300 0.067 0.000 1.127 351 R CA 1.332 57.485 56.100 0.087 0.000 0.968 351 R CB -0.461 29.881 30.300 0.069 0.000 0.861 351 R HN 0.252 nan 8.270 nan 0.000 0.440 352 F N 1.665 121.573 119.950 -0.071 0.000 2.102 352 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 352 F C 1.903 177.592 175.800 -0.186 0.000 1.105 352 F CA 1.434 59.372 58.000 -0.104 0.000 1.239 352 F CB -0.305 38.630 39.000 -0.108 0.000 0.991 352 F HN -0.114 nan 8.300 nan 0.000 0.474 353 L N -0.123 120.857 121.223 -0.405 0.000 2.046 353 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 353 L C 2.570 179.110 176.870 -0.549 0.000 1.077 353 L CA 1.576 55.972 54.840 -0.741 0.000 0.747 353 L CB -0.812 40.652 42.059 -0.992 0.000 0.896 353 L HN 0.209 nan 8.230 nan 0.000 0.432 354 Q N 0.188 119.878 119.800 -0.183 0.000 2.135 354 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 354 Q C 1.728 177.702 176.000 -0.043 0.000 0.981 354 Q CA 1.868 57.738 55.803 0.113 0.000 0.856 354 Q CB -0.154 28.718 28.738 0.223 0.000 0.902 354 Q HN 0.382 nan 8.270 nan 0.000 0.425 355 D N -1.438 118.868 120.400 -0.157 0.000 2.123 355 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 355 D C 1.536 177.637 176.300 -0.331 0.000 0.976 355 D CA 0.867 54.758 54.000 -0.181 0.000 0.831 355 D CB -0.353 40.366 40.800 -0.135 0.000 0.974 355 D HN 0.330 nan 8.370 nan 0.000 0.469 356 Y N 0.977 120.866 120.300 -0.684 0.000 2.070 356 Y HA -0.291 4.259 4.550 -0.000 0.000 0.280 356 Y C 2.018 177.496 175.900 -0.703 0.000 1.148 356 Y CA 1.659 59.195 58.100 -0.940 0.000 1.125 356 Y CB -0.764 36.897 38.460 -1.333 0.000 0.975 356 Y HN -0.151 nan 8.280 nan 0.000 0.492 357 F N 0.720 120.323 119.950 -0.579 0.000 2.216 357 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 357 F C 2.127 177.726 175.800 -0.334 0.000 1.085 357 F CA 1.710 59.408 58.000 -0.504 0.000 1.326 357 F CB -0.763 37.990 39.000 -0.412 0.000 1.027 357 F HN 0.111 nan 8.300 nan 0.000 0.497 358 D N -0.497 119.840 120.400 -0.105 0.000 2.348 358 D HA 0.061 4.701 4.640 -0.000 0.000 0.216 358 D C 1.998 178.220 176.300 -0.130 0.000 0.970 358 D CA 1.150 55.109 54.000 -0.068 0.000 0.889 358 D CB -0.439 40.339 40.800 -0.036 0.000 0.912 358 D HN 0.309 nan 8.370 nan 0.000 0.524 359 G N 1.620 110.267 108.800 -0.256 0.000 2.221 359 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 359 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 359 G C 0.367 175.186 174.900 -0.135 0.000 1.041 359 G CA 0.084 45.041 45.100 -0.237 0.000 0.807 359 G HN 0.383 nan 8.290 nan 0.000 0.502 360 N N -0.230 118.391 118.700 -0.132 0.000 2.279 360 N HA 0.203 4.943 4.740 -0.000 0.000 0.226 360 N C 0.412 175.906 175.510 -0.027 0.000 1.126 360 N CA 0.082 53.098 53.050 -0.056 0.000 0.846 360 N CB 0.843 39.311 38.487 -0.033 0.000 1.050 360 N HN 0.419 nan 8.380 nan 0.000 0.502 361 L N 0.909 122.109 121.223 -0.039 0.000 2.325 361 L HA 0.351 4.691 4.340 -0.000 0.000 0.278 361 L C 0.450 177.473 176.870 0.256 0.000 1.023 361 L CA -0.736 54.163 54.840 0.099 0.000 0.811 361 L CB 1.931 44.028 42.059 0.063 0.000 1.249 361 L HN -0.210 nan 8.230 nan 0.000 0.431 362 K N 3.535 124.081 120.400 0.243 0.000 2.339 362 K HA 0.169 4.489 4.320 -0.000 0.000 0.286 362 K C -0.084 176.675 176.600 0.265 0.000 1.050 362 K CA -0.451 55.966 56.287 0.217 0.000 0.956 362 K CB 0.696 33.274 32.500 0.130 0.000 0.990 362 K HN 0.521 nan 8.250 nan 0.000 0.475 363 R N 2.544 123.130 120.500 0.142 0.000 2.694 363 R HA 0.007 4.346 4.340 -0.000 0.000 0.268 363 R C -0.469 175.794 176.300 -0.062 0.000 1.061 363 R CA -0.333 55.635 56.100 -0.222 0.000 1.133 363 R CB 0.215 30.250 30.300 -0.442 0.000 1.020 363 R HN 0.506 nan 8.270 nan 0.000 0.475 364 Y N 2.528 122.726 120.300 -0.170 0.000 2.319 364 Y HA 0.413 4.963 4.550 -0.000 0.000 0.328 364 Y C -0.617 175.232 175.900 -0.085 0.000 1.133 364 Y CA -0.217 57.846 58.100 -0.063 0.000 1.265 364 Y CB 0.748 39.218 38.460 0.017 0.000 1.218 364 Y HN 0.674 nan 8.280 nan 0.000 0.508 365 L N 0.000 120.722 121.223 -0.834 0.000 2.949 365 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 365 L CA 0.000 54.317 54.840 -0.871 0.000 0.813 365 L CB 0.000 41.859 42.059 -0.333 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502