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 2j49_1_A DATA FIRST_RESID 149 DATA SEQUENCE PENYIRAYSM LKNWVDSSLE IYKPELSYIM YPIFIYLFLN LVAKNPVYAR DATA SEQUENCE RFFDRFSPDF KDFHGSEINR LFSVNSIDHI KENEVASAFQ SHKYRITMSK DATA SEQUENCE TTLNLLLYFL NENESIGGSL IISVINQHLD PNIV 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 149 P HA 0.000 nan 4.420 nan 0.000 0.216 149 P C 0.000 177.075 177.300 -0.376 0.000 1.155 149 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 149 P CB 0.000 31.602 31.700 -0.163 0.000 0.726 150 E N 1.801 121.695 120.200 -0.511 0.000 2.516 150 E HA -0.082 4.268 4.350 0.000 0.000 0.199 150 E C 0.784 177.257 176.600 -0.212 0.000 1.069 150 E CA 1.335 57.271 56.400 -0.772 0.000 0.876 150 E CB -0.410 28.971 29.700 -0.530 0.000 0.843 150 E HN 0.545 nan 8.360 nan 0.000 0.530 151 N N -0.077 118.608 118.700 -0.026 0.000 2.250 151 N HA -0.099 4.641 4.740 0.000 0.000 0.190 151 N C 1.116 176.743 175.510 0.196 0.000 1.116 151 N CA -0.081 53.022 53.050 0.088 0.000 0.881 151 N CB -0.682 37.831 38.487 0.043 0.000 1.006 151 N HN -0.020 nan 8.380 nan 0.000 0.491 152 Y N 1.585 121.875 120.300 -0.018 0.000 2.193 152 Y HA -0.041 4.509 4.550 0.000 0.000 0.285 152 Y C 2.029 178.120 175.900 0.318 0.000 1.166 152 Y CA 1.132 59.238 58.100 0.010 0.000 1.181 152 Y CB -0.342 37.950 38.460 -0.280 0.000 0.976 152 Y HN 0.089 nan 8.280 nan 0.000 0.520 153 I N -0.741 120.196 120.570 0.611 0.000 2.286 153 I HA -0.311 3.859 4.170 0.000 0.000 0.248 153 I C 2.642 179.110 176.117 0.585 0.000 1.115 153 I CA 1.452 63.232 61.300 0.800 0.000 1.392 153 I CB -0.352 38.046 38.000 0.663 0.000 1.065 153 I HN 0.121 nan 8.210 nan 0.000 0.418 154 R N 1.194 121.916 120.500 0.371 0.000 2.062 154 R HA -0.067 4.273 4.340 0.000 0.000 0.226 154 R C 2.494 178.915 176.300 0.200 0.000 1.125 154 R CA 1.269 57.523 56.100 0.258 0.000 0.966 154 R CB -0.230 30.173 30.300 0.171 0.000 0.861 154 R HN 0.274 nan 8.270 nan 0.000 0.433 155 A N 0.235 123.149 122.820 0.158 0.000 1.903 155 A HA -0.268 4.052 4.320 0.000 0.000 0.219 155 A C 2.049 179.711 177.584 0.130 0.000 1.191 155 A CA 1.687 53.774 52.037 0.085 0.000 0.638 155 A CB -0.965 18.029 19.000 -0.009 0.000 0.823 155 A HN 0.641 nan 8.150 nan 0.000 0.451 156 Y N -0.038 120.320 120.300 0.097 0.000 2.286 156 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 156 Y C 2.943 178.780 175.900 -0.106 0.000 1.124 156 Y CA 1.510 59.616 58.100 0.010 0.000 1.178 156 Y CB -0.300 38.192 38.460 0.053 0.000 1.010 156 Y HN 0.318 nan 8.280 nan 0.000 0.536 157 S N 0.161 115.920 115.700 0.099 0.000 2.368 157 S HA -0.257 4.213 4.470 0.000 0.000 0.225 157 S C 2.212 176.866 174.600 0.091 0.000 1.030 157 S CA 1.536 59.821 58.200 0.141 0.000 0.999 157 S CB -0.538 62.883 63.200 0.368 0.000 0.844 157 S HN 0.683 nan 8.310 nan 0.000 0.459 158 M N 0.473 120.147 119.600 0.124 0.000 2.065 158 M HA -0.121 4.360 4.480 0.000 0.000 0.259 158 M C 2.084 178.526 176.300 0.237 0.000 1.069 158 M CA 1.733 57.144 55.300 0.184 0.000 1.110 158 M CB -0.405 32.292 32.600 0.163 0.000 1.328 158 M HN 0.450 nan 8.290 nan 0.000 0.405 159 L N 1.189 122.500 121.223 0.148 0.000 1.970 159 L HA -0.245 4.095 4.340 0.000 0.000 0.212 159 L C 2.473 179.343 176.870 0.000 0.000 1.071 159 L CA 2.304 57.213 54.840 0.116 0.000 0.751 159 L CB -1.079 40.949 42.059 -0.053 0.000 0.889 159 L HN 0.413 nan 8.230 nan 0.000 0.432 160 K N -0.733 119.532 120.400 -0.225 0.000 2.020 160 K HA -0.255 4.065 4.320 0.000 0.000 0.212 160 K C 1.940 178.508 176.600 -0.053 0.000 1.050 160 K CA 2.002 58.166 56.287 -0.206 0.000 0.929 160 K CB -0.225 32.102 32.500 -0.287 0.000 0.714 160 K HN 0.422 nan 8.250 nan 0.000 0.443 161 N N 0.093 118.802 118.700 0.015 0.000 2.149 161 N HA -0.191 4.550 4.740 0.000 0.000 0.188 161 N C 1.288 176.809 175.510 0.019 0.000 1.019 161 N CA 1.347 54.420 53.050 0.040 0.000 0.857 161 N CB -0.508 38.035 38.487 0.092 0.000 0.997 161 N HN 0.423 nan 8.380 nan 0.000 0.426 162 W N 1.544 122.720 121.300 -0.206 0.000 2.381 162 W HA -0.071 4.589 4.660 0.000 0.000 0.301 162 W C 1.859 178.193 176.519 -0.308 0.000 1.205 162 W CA 0.836 57.946 57.345 -0.392 0.000 1.285 162 W CB -0.393 28.456 29.460 -1.018 0.000 1.133 162 W HN -0.218 nan 8.180 nan 0.000 0.521 163 V N 1.168 120.922 119.914 -0.266 0.000 2.295 163 V HA -0.310 3.811 4.120 0.000 0.000 0.246 163 V C 2.035 177.941 176.094 -0.314 0.000 1.049 163 V CA 2.424 64.493 62.300 -0.385 0.000 1.024 163 V CB -1.016 30.731 31.823 -0.127 0.000 0.648 163 V HN 0.029 nan 8.190 nan 0.000 0.447 164 D N 0.687 120.973 120.400 -0.189 0.000 2.182 164 D HA -0.102 4.538 4.640 0.000 0.000 0.201 164 D C 2.098 178.306 176.300 -0.153 0.000 0.986 164 D CA 1.810 55.728 54.000 -0.137 0.000 0.847 164 D CB -0.181 40.573 40.800 -0.077 0.000 0.942 164 D HN 0.618 nan 8.370 nan 0.000 0.467 165 S N -1.047 114.539 115.700 -0.190 0.000 2.572 165 S HA 0.238 4.708 4.470 0.000 0.000 0.228 165 S C 0.805 175.256 174.600 -0.249 0.000 0.963 165 S CA -0.570 57.527 58.200 -0.171 0.000 0.939 165 S CB 0.508 63.644 63.200 -0.106 0.000 0.804 165 S HN -0.153 nan 8.310 nan 0.000 0.480 166 S N 1.721 117.194 115.700 -0.377 0.000 2.608 166 S HA 0.406 4.876 4.470 0.000 0.000 0.261 166 S C 0.410 174.889 174.600 -0.202 0.000 1.314 166 S CA -0.617 57.333 58.200 -0.417 0.000 0.992 166 S CB 0.241 63.054 63.200 -0.645 0.000 0.935 166 S HN 0.456 nan 8.310 nan 0.000 0.564 167 L N 2.414 123.580 121.223 -0.095 0.000 2.514 167 L HA 0.033 4.373 4.340 0.000 0.000 0.280 167 L C 1.749 178.559 176.870 -0.099 0.000 1.223 167 L CA -0.176 54.636 54.840 -0.046 0.000 0.864 167 L CB 0.285 42.372 42.059 0.047 0.000 1.118 167 L HN 0.688 nan 8.230 nan 0.000 0.494 168 E N 2.390 122.518 120.200 -0.120 0.000 2.209 168 E HA -0.233 4.117 4.350 0.000 0.000 0.196 168 E C 1.846 178.340 176.600 -0.177 0.000 0.993 168 E CA 1.168 57.489 56.400 -0.131 0.000 0.819 168 E CB -0.072 29.564 29.700 -0.107 0.000 0.745 168 E HN 0.708 nan 8.360 nan 0.000 0.477 169 I N -0.185 120.223 120.570 -0.269 0.000 2.676 169 I HA -0.256 3.914 4.170 0.000 0.000 0.259 169 I C 1.263 177.094 176.117 -0.476 0.000 1.194 169 I CA 1.009 62.063 61.300 -0.410 0.000 1.473 169 I CB 0.113 37.782 38.000 -0.552 0.000 1.096 169 I HN -0.022 nan 8.210 nan 0.000 0.443 170 Y N 0.103 120.331 120.300 -0.119 0.000 2.507 170 Y HA 0.149 4.699 4.550 0.000 0.000 0.263 170 Y C 2.216 178.012 175.900 -0.173 0.000 1.093 170 Y CA 0.022 58.044 58.100 -0.130 0.000 1.285 170 Y CB -0.321 38.051 38.460 -0.146 0.000 1.115 170 Y HN -0.099 nan 8.280 nan 0.000 0.533 171 K N 0.201 120.553 120.400 -0.079 0.000 2.152 171 K HA -0.140 4.180 4.320 0.000 0.000 0.206 171 K C -0.892 175.598 176.600 -0.183 0.000 1.048 171 K CA 1.628 57.830 56.287 -0.142 0.000 0.933 171 K CB -1.114 31.298 32.500 -0.148 0.000 0.721 171 K HN 0.283 nan 8.250 nan 0.000 0.447 172 P HA -0.141 nan 4.420 nan 0.000 0.215 172 P C 0.732 177.651 177.300 -0.634 0.000 1.157 172 P CA 1.263 64.112 63.100 -0.417 0.000 0.863 172 P CB 0.093 31.597 31.700 -0.328 0.000 0.787 173 E N -0.671 119.342 120.200 -0.313 0.000 2.150 173 E HA -0.091 4.259 4.350 0.000 0.000 0.193 173 E C 2.003 178.602 176.600 -0.001 0.000 0.985 173 E CA 0.708 57.039 56.400 -0.116 0.000 0.814 173 E CB -0.531 29.207 29.700 0.064 0.000 0.752 173 E HN 0.204 nan 8.360 nan 0.000 0.466 174 L N 0.362 121.573 121.223 -0.021 0.000 2.093 174 L HA -0.134 4.207 4.340 0.000 0.000 0.208 174 L C 2.438 179.346 176.870 0.064 0.000 1.085 174 L CA 0.661 55.526 54.840 0.042 0.000 0.755 174 L CB -0.156 41.879 42.059 -0.040 0.000 0.904 174 L HN 0.051 nan 8.230 nan 0.000 0.435 175 S N -1.265 114.422 115.700 -0.021 0.000 2.383 175 S HA -0.150 4.320 4.470 0.000 0.000 0.227 175 S C 1.896 176.651 174.600 0.257 0.000 1.026 175 S CA 0.863 59.104 58.200 0.068 0.000 0.981 175 S CB -0.258 62.926 63.200 -0.026 0.000 0.818 175 S HN 0.299 nan 8.310 nan 0.000 0.472 176 Y N 1.203 121.601 120.300 0.164 0.000 2.165 176 Y HA -0.043 4.508 4.550 0.000 0.000 0.286 176 Y C 2.098 178.149 175.900 0.251 0.000 1.155 176 Y CA -0.057 58.165 58.100 0.204 0.000 1.164 176 Y CB -0.859 37.699 38.460 0.163 0.000 0.978 176 Y HN 0.236 nan 8.280 nan 0.000 0.513 177 I N -0.861 119.934 120.570 0.375 0.000 2.676 177 I HA -0.264 3.906 4.170 0.000 0.000 0.259 177 I C 1.838 178.113 176.117 0.265 0.000 1.194 177 I CA 0.497 61.974 61.300 0.294 0.000 1.473 177 I CB 0.009 38.157 38.000 0.247 0.000 1.096 177 I HN 0.110 nan 8.210 nan 0.000 0.443 178 M N -0.412 119.379 119.600 0.317 0.000 2.108 178 M HA -0.259 4.221 4.480 0.000 0.000 0.261 178 M C 2.266 178.768 176.300 0.336 0.000 1.066 178 M CA 1.875 57.410 55.300 0.392 0.000 1.107 178 M CB -1.613 31.288 32.600 0.500 0.000 1.356 178 M HN 0.313 nan 8.290 nan 0.000 0.406 179 Y N 2.343 122.652 120.300 0.014 0.000 2.089 179 Y HA -0.131 4.420 4.550 0.000 0.000 0.282 179 Y C -0.651 174.983 175.900 -0.443 0.000 1.139 179 Y CA 1.929 59.662 58.100 -0.612 0.000 1.123 179 Y CB -1.966 36.184 38.460 -0.516 0.000 0.980 179 Y HN 0.142 nan 8.280 nan 0.000 0.493 180 P HA -0.199 nan 4.420 nan 0.000 0.216 180 P C 1.839 179.037 177.300 -0.169 0.000 1.150 180 P CA 2.106 64.855 63.100 -0.584 0.000 0.837 180 P CB -0.198 31.174 31.700 -0.546 0.000 0.786 181 I N -1.297 119.293 120.570 0.034 0.000 2.179 181 I HA -0.257 3.913 4.170 0.000 0.000 0.242 181 I C 2.534 178.750 176.117 0.164 0.000 1.088 181 I CA 1.422 62.832 61.300 0.184 0.000 1.357 181 I CB -0.777 37.386 38.000 0.272 0.000 1.051 181 I HN -0.153 nan 8.210 nan 0.000 0.409 182 F N 1.966 121.915 119.950 -0.002 0.000 2.065 182 F HA -0.295 4.233 4.527 0.000 0.000 0.298 182 F C 2.361 178.045 175.800 -0.193 0.000 1.112 182 F CA 1.814 59.706 58.000 -0.180 0.000 1.212 182 F CB -0.251 38.524 39.000 -0.375 0.000 0.975 182 F HN -0.101 nan 8.300 nan 0.000 0.476 183 I N -0.352 119.804 120.570 -0.690 0.000 2.179 183 I HA -0.312 3.858 4.170 0.000 0.000 0.242 183 I C 2.387 178.070 176.117 -0.724 0.000 1.088 183 I CA 1.653 62.381 61.300 -0.953 0.000 1.357 183 I CB -1.725 35.260 38.000 -1.692 0.000 1.051 183 I HN 0.205 nan 8.210 nan 0.000 0.409 184 Y N 0.852 120.871 120.300 -0.468 0.000 2.242 184 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 184 Y C 2.615 178.366 175.900 -0.249 0.000 1.137 184 Y CA 0.857 58.728 58.100 -0.381 0.000 1.181 184 Y CB -0.720 37.518 38.460 -0.369 0.000 0.989 184 Y HN 0.041 nan 8.280 nan 0.000 0.527 185 L N -1.499 119.696 121.223 -0.046 0.000 2.012 185 L HA -0.258 4.082 4.340 0.000 0.000 0.210 185 L C 2.352 179.098 176.870 -0.208 0.000 1.073 185 L CA 1.628 56.434 54.840 -0.057 0.000 0.748 185 L CB -0.706 41.302 42.059 -0.084 0.000 0.891 185 L HN 0.241 nan 8.230 nan 0.000 0.431 186 F N 0.693 120.383 119.950 -0.432 0.000 2.102 186 F HA -0.229 4.298 4.527 0.000 0.000 0.298 186 F C 2.201 177.823 175.800 -0.295 0.000 1.105 186 F CA 1.526 59.304 58.000 -0.371 0.000 1.239 186 F CB -0.313 38.452 39.000 -0.391 0.000 0.991 186 F HN -0.125 nan 8.300 nan 0.000 0.474 187 L N 0.342 121.243 121.223 -0.535 0.000 2.017 187 L HA -0.281 4.059 4.340 0.000 0.000 0.208 187 L C 2.198 178.828 176.870 -0.400 0.000 1.073 187 L CA 2.083 56.595 54.840 -0.546 0.000 0.745 187 L CB -1.146 40.710 42.059 -0.338 0.000 0.894 187 L HN 0.244 nan 8.230 nan 0.000 0.432 188 N N 0.013 118.563 118.700 -0.250 0.000 2.094 188 N HA -0.234 4.506 4.740 0.000 0.000 0.191 188 N C 1.956 177.289 175.510 -0.295 0.000 1.023 188 N CA 1.052 54.005 53.050 -0.162 0.000 0.857 188 N CB -0.148 38.355 38.487 0.026 0.000 1.013 188 N HN 0.269 nan 8.380 nan 0.000 0.426 189 L N 0.517 121.464 121.223 -0.460 0.000 2.093 189 L HA -0.109 4.231 4.340 0.000 0.000 0.208 189 L C 2.159 178.781 176.870 -0.413 0.000 1.085 189 L CA 0.566 55.068 54.840 -0.563 0.000 0.755 189 L CB -0.209 41.465 42.059 -0.642 0.000 0.904 189 L HN 0.086 nan 8.230 nan 0.000 0.435 190 V N 0.129 119.738 119.914 -0.509 0.000 2.332 190 V HA -0.344 3.776 4.120 0.000 0.000 0.248 190 V C 2.703 178.632 176.094 -0.275 0.000 1.055 190 V CA 1.961 63.997 62.300 -0.440 0.000 1.038 190 V CB -0.807 30.638 31.823 -0.629 0.000 0.651 190 V HN 0.521 nan 8.190 nan 0.000 0.450 191 A N -0.851 121.818 122.820 -0.251 0.000 1.930 191 A HA -0.179 4.141 4.320 0.000 0.000 0.217 191 A C 2.306 179.806 177.584 -0.140 0.000 1.175 191 A CA 1.742 53.681 52.037 -0.163 0.000 0.627 191 A CB -0.272 18.648 19.000 -0.133 0.000 0.815 191 A HN 0.559 nan 8.150 nan 0.000 0.443 192 K N -1.555 118.740 120.400 -0.175 0.000 2.063 192 K HA 0.028 4.348 4.320 0.000 0.000 0.204 192 K C 0.120 176.651 176.600 -0.116 0.000 1.039 192 K CA 0.839 57.037 56.287 -0.148 0.000 0.957 192 K CB 0.144 32.523 32.500 -0.202 0.000 0.764 192 K HN 0.361 nan 8.250 nan 0.000 0.447 193 N N -0.156 118.467 118.700 -0.128 0.000 2.664 193 N HA 0.151 4.891 4.740 0.000 0.000 0.268 193 N C -2.687 172.800 175.510 -0.039 0.000 1.222 193 N CA -1.390 51.637 53.050 -0.038 0.000 0.805 193 N CB 1.664 40.190 38.487 0.064 0.000 1.399 193 N HN -0.233 nan 8.380 nan 0.000 0.547 194 P HA -0.082 nan 4.420 nan 0.000 0.218 194 P C 1.509 178.796 177.300 -0.021 0.000 1.148 194 P CA 0.611 63.672 63.100 -0.066 0.000 0.822 194 P CB 0.716 32.369 31.700 -0.079 0.000 0.784 195 V N -1.634 118.262 119.914 -0.030 0.000 2.295 195 V HA -0.261 3.859 4.120 0.000 0.000 0.246 195 V C 2.134 178.175 176.094 -0.089 0.000 1.049 195 V CA 1.823 64.075 62.300 -0.079 0.000 1.024 195 V CB -1.295 30.440 31.823 -0.147 0.000 0.648 195 V HN 0.044 nan 8.190 nan 0.000 0.447 196 Y N 0.431 120.731 120.300 -0.000 0.000 2.200 196 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 196 Y C 2.496 178.448 175.900 0.086 0.000 1.137 196 Y CA 1.244 59.360 58.100 0.027 0.000 1.163 196 Y CB -0.882 37.550 38.460 -0.046 0.000 0.988 196 Y HN 0.182 nan 8.280 nan 0.000 0.518 197 A N 0.305 123.224 122.820 0.166 0.000 1.883 197 A HA -0.253 4.067 4.320 0.000 0.000 0.217 197 A C 2.307 180.148 177.584 0.429 0.000 1.186 197 A CA 1.949 54.108 52.037 0.202 0.000 0.624 197 A CB -0.654 18.311 19.000 -0.060 0.000 0.822 197 A HN 0.402 nan 8.150 nan 0.000 0.444 198 R N -0.856 119.805 120.500 0.267 0.000 2.094 198 R HA -0.155 4.185 4.340 0.000 0.000 0.239 198 R C 2.549 179.013 176.300 0.273 0.000 1.137 198 R CA 1.933 58.184 56.100 0.251 0.000 0.943 198 R CB -0.331 30.045 30.300 0.128 0.000 0.850 198 R HN 0.527 nan 8.270 nan 0.000 0.433 199 R N -0.589 120.037 120.500 0.211 0.000 2.081 199 R HA -0.140 4.200 4.340 0.000 0.000 0.235 199 R C 2.192 178.626 176.300 0.224 0.000 1.131 199 R CA 1.500 57.701 56.100 0.168 0.000 0.960 199 R CB -0.446 29.921 30.300 0.112 0.000 0.856 199 R HN 0.200 nan 8.270 nan 0.000 0.436 200 F N 0.808 120.891 119.950 0.223 0.000 2.069 200 F HA -0.247 4.280 4.527 0.000 0.000 0.298 200 F C 2.036 178.032 175.800 0.326 0.000 1.113 200 F CA 1.452 59.634 58.000 0.303 0.000 1.214 200 F CB -0.419 38.787 39.000 0.344 0.000 0.978 200 F HN -0.097 nan 8.300 nan 0.000 0.474 201 F N 1.441 121.561 119.950 0.283 0.000 2.095 201 F HA -0.251 4.276 4.527 0.000 0.000 0.298 201 F C 2.175 177.960 175.800 -0.025 0.000 1.104 201 F CA 2.250 60.273 58.000 0.039 0.000 1.232 201 F CB -0.597 38.225 39.000 -0.297 0.000 0.987 201 F HN -0.029 nan 8.300 nan 0.000 0.475 202 D N -0.634 119.859 120.400 0.155 0.000 2.224 202 D HA -0.099 4.541 4.640 0.000 0.000 0.205 202 D C 2.310 178.542 176.300 -0.113 0.000 0.965 202 D CA 0.650 54.703 54.000 0.087 0.000 0.852 202 D CB -0.353 40.557 40.800 0.184 0.000 0.947 202 D HN 0.302 nan 8.370 nan 0.000 0.494 203 R N -0.554 119.791 120.500 -0.259 0.000 2.062 203 R HA -0.033 4.308 4.340 0.000 0.000 0.226 203 R C 1.391 177.301 176.300 -0.650 0.000 1.125 203 R CA 0.933 56.712 56.100 -0.535 0.000 0.966 203 R CB -0.005 29.787 30.300 -0.846 0.000 0.861 203 R HN 0.119 nan 8.270 nan 0.000 0.433 204 F N -0.222 119.539 119.950 -0.315 0.000 2.717 204 F HA 0.107 4.634 4.527 0.000 0.000 0.295 204 F C 2.374 177.726 175.800 -0.746 0.000 1.117 204 F CA 0.433 58.165 58.000 -0.446 0.000 1.361 204 F CB 0.005 38.720 39.000 -0.476 0.000 1.112 204 F HN 0.046 nan 8.300 nan 0.000 0.594 205 S N 0.246 115.524 115.700 -0.702 0.000 2.423 205 S HA -0.061 4.409 4.470 0.000 0.000 0.231 205 S C -0.733 173.641 174.600 -0.377 0.000 1.014 205 S CA 0.589 58.310 58.200 -0.798 0.000 0.965 205 S CB -1.587 60.905 63.200 -1.180 0.000 0.785 205 S HN 0.154 nan 8.310 nan 0.000 0.495 206 P HA 0.014 nan 4.420 nan 0.000 0.225 206 P C 0.388 177.539 177.300 -0.248 0.000 1.148 206 P CA 1.080 64.072 63.100 -0.180 0.000 0.779 206 P CB -0.250 31.370 31.700 -0.134 0.000 0.780 207 D N -1.680 118.444 120.400 -0.460 0.000 2.348 207 D HA -0.046 4.595 4.640 0.000 0.000 0.216 207 D C 0.545 176.403 176.300 -0.737 0.000 0.970 207 D CA 0.958 54.557 54.000 -0.668 0.000 0.889 207 D CB -0.351 39.870 40.800 -0.965 0.000 0.912 207 D HN 0.294 nan 8.370 nan 0.000 0.524 208 F N -0.230 119.689 119.950 -0.052 0.000 2.764 208 F HA 0.310 4.837 4.527 0.000 0.000 0.310 208 F C 1.658 177.483 175.800 0.041 0.000 1.124 208 F CA -0.542 57.491 58.000 0.055 0.000 1.252 208 F CB 0.383 39.451 39.000 0.115 0.000 1.010 208 F HN -0.254 nan 8.300 nan 0.000 0.518 209 K N 0.232 120.678 120.400 0.076 0.000 2.228 209 K HA -0.064 4.256 4.320 0.000 0.000 0.202 209 K C 1.026 177.610 176.600 -0.026 0.000 1.051 209 K CA 0.976 57.291 56.287 0.046 0.000 0.960 209 K CB 0.054 32.560 32.500 0.009 0.000 0.743 209 K HN 0.153 nan 8.250 nan 0.000 0.458 210 D N 0.280 120.623 120.400 -0.095 0.000 2.097 210 D HA -0.107 4.533 4.640 0.000 0.000 0.197 210 D C 1.505 177.518 176.300 -0.479 0.000 0.984 210 D CA 1.352 55.160 54.000 -0.320 0.000 0.826 210 D CB 0.001 40.534 40.800 -0.445 0.000 0.973 210 D HN 0.117 nan 8.370 nan 0.000 0.460 211 F N -0.761 119.109 119.950 -0.132 0.000 2.678 211 F HA 0.118 4.645 4.527 0.000 0.000 0.291 211 F C 1.600 177.046 175.800 -0.590 0.000 1.123 211 F CA 0.426 58.212 58.000 -0.357 0.000 1.395 211 F CB 0.358 39.098 39.000 -0.432 0.000 1.121 211 F HN 0.037 nan 8.300 nan 0.000 0.592 212 H N -1.391 117.726 119.070 0.078 0.000 2.649 212 H HA 0.333 4.889 4.556 0.000 0.000 0.258 212 H C 2.012 177.401 175.328 0.102 0.000 1.165 212 H CA 0.450 56.498 56.048 -0.000 0.000 1.006 212 H CB -0.050 29.488 29.762 -0.373 0.000 1.743 212 H HN 0.239 nan 8.280 nan 0.000 0.609 213 G N 0.832 109.723 108.800 0.151 0.000 2.469 213 G HA2 -0.334 3.626 3.960 0.000 0.000 0.219 213 G HA3 -0.334 3.626 3.960 0.000 0.000 0.219 213 G C 1.894 176.907 174.900 0.189 0.000 1.150 213 G CA 1.348 46.540 45.100 0.152 0.000 0.763 213 G HN 0.399 nan 8.290 nan 0.000 0.561 214 S N 0.597 116.396 115.700 0.165 0.000 2.359 214 S HA -0.183 4.287 4.470 0.000 0.000 0.223 214 S C 2.282 177.018 174.600 0.227 0.000 1.039 214 S CA 2.165 60.468 58.200 0.172 0.000 1.042 214 S CB -0.370 62.915 63.200 0.142 0.000 0.915 214 S HN 0.593 nan 8.310 nan 0.000 0.439 215 E N 0.373 120.741 120.200 0.280 0.000 2.106 215 E HA -0.057 4.293 4.350 0.000 0.000 0.192 215 E C 2.179 178.987 176.600 0.346 0.000 0.984 215 E CA 1.124 57.725 56.400 0.335 0.000 0.806 215 E CB -0.178 29.794 29.700 0.455 0.000 0.750 215 E HN 0.434 nan 8.360 nan 0.000 0.458 216 I N 1.999 122.784 120.570 0.359 0.000 2.118 216 I HA -0.285 3.885 4.170 0.000 0.000 0.241 216 I C 1.788 178.160 176.117 0.426 0.000 1.070 216 I CA 1.409 62.932 61.300 0.372 0.000 1.327 216 I CB -1.181 36.984 38.000 0.274 0.000 1.034 216 I HN 0.153 nan 8.210 nan 0.000 0.405 217 N N 0.887 119.842 118.700 0.425 0.000 2.381 217 N HA -0.129 4.611 4.740 0.000 0.000 0.182 217 N C 1.762 177.507 175.510 0.392 0.000 1.025 217 N CA 0.759 54.115 53.050 0.509 0.000 0.888 217 N CB -0.245 38.429 38.487 0.313 0.000 0.965 217 N HN 0.443 nan 8.380 nan 0.000 0.438 218 R N 0.066 120.734 120.500 0.280 0.000 2.313 218 R HA 0.191 4.531 4.340 0.000 0.000 0.199 218 R C 1.244 177.646 176.300 0.171 0.000 0.958 218 R CA 0.243 56.469 56.100 0.209 0.000 1.047 218 R CB 0.192 30.603 30.300 0.185 0.000 0.955 218 R HN 0.204 nan 8.270 nan 0.000 0.481 219 L N -1.266 120.036 121.223 0.131 0.000 2.664 219 L HA 0.152 4.492 4.340 0.000 0.000 0.233 219 L C 1.114 177.742 176.870 -0.403 0.000 1.113 219 L CA -0.110 54.690 54.840 -0.066 0.000 0.896 219 L CB 0.060 42.086 42.059 -0.055 0.000 1.163 219 L HN 0.026 nan 8.230 nan 0.000 0.497 220 F N 1.088 120.894 119.950 -0.240 0.000 2.120 220 F HA -0.292 4.235 4.527 0.000 0.000 0.300 220 F C 2.841 178.565 175.800 -0.127 0.000 1.095 220 F CA 1.992 59.846 58.000 -0.242 0.000 1.249 220 F CB -0.549 38.429 39.000 -0.037 0.000 0.995 220 F HN 0.159 nan 8.300 nan 0.000 0.480 221 S N -0.756 115.030 115.700 0.144 0.000 2.547 221 S HA -0.025 4.445 4.470 0.000 0.000 0.235 221 S C 0.744 175.417 174.600 0.122 0.000 0.980 221 S CA 0.253 58.537 58.200 0.139 0.000 0.941 221 S CB -1.027 62.283 63.200 0.184 0.000 0.763 221 S HN 0.001 nan 8.310 nan 0.000 0.532 222 V N 4.508 124.461 119.914 0.065 0.000 2.287 222 V HA 0.190 4.310 4.120 0.000 0.000 0.246 222 V C 0.768 176.821 176.094 -0.069 0.000 1.165 222 V CA -0.169 62.164 62.300 0.054 0.000 1.088 222 V CB -0.705 31.168 31.823 0.082 0.000 1.242 222 V HN 0.652 nan 8.190 nan 0.000 0.497 223 N N 1.511 120.086 118.700 -0.208 0.000 2.220 223 N HA 0.062 4.802 4.740 0.000 0.000 0.195 223 N C 0.327 175.705 175.510 -0.220 0.000 1.123 223 N CA 0.379 53.288 53.050 -0.233 0.000 0.874 223 N CB 0.701 39.025 38.487 -0.272 0.000 0.995 223 N HN 0.627 nan 8.380 nan 0.000 0.498 224 S N -1.339 114.254 115.700 -0.179 0.000 2.615 224 S HA 0.457 4.927 4.470 0.000 0.000 0.269 224 S C 0.530 175.105 174.600 -0.042 0.000 1.161 224 S CA -0.930 57.209 58.200 -0.101 0.000 0.817 224 S CB 0.193 63.355 63.200 -0.063 0.000 1.131 224 S HN -0.074 nan 8.310 nan 0.000 0.467 225 I N 0.908 121.450 120.570 -0.045 0.000 2.264 225 I HA -0.176 3.994 4.170 0.000 0.000 0.248 225 I C 1.746 177.865 176.117 0.003 0.000 1.111 225 I CA 1.582 62.860 61.300 -0.036 0.000 1.382 225 I CB -0.563 37.415 38.000 -0.038 0.000 1.060 225 I HN 0.627 nan 8.210 nan 0.000 0.418 226 D N 0.083 120.507 120.400 0.040 0.000 2.084 226 D HA -0.180 4.460 4.640 0.000 0.000 0.194 226 D C 2.142 178.476 176.300 0.056 0.000 0.990 226 D CA 1.335 55.365 54.000 0.050 0.000 0.826 226 D CB -0.467 40.377 40.800 0.073 0.000 0.971 226 D HN 0.412 nan 8.370 nan 0.000 0.453 227 H N -0.053 118.998 119.070 -0.033 0.000 2.518 227 H HA -0.062 4.494 4.556 0.000 0.000 0.289 227 H C 1.904 177.216 175.328 -0.028 0.000 1.051 227 H CA 0.306 56.339 56.048 -0.025 0.000 1.280 227 H CB 0.323 30.068 29.762 -0.027 0.000 1.380 227 H HN 0.170 nan 8.280 nan 0.000 0.566 228 I N 1.041 121.643 120.570 0.055 0.000 2.113 228 I HA -0.251 3.919 4.170 0.000 0.000 0.238 228 I C 2.243 178.367 176.117 0.012 0.000 1.070 228 I CA 1.298 62.601 61.300 0.005 0.000 1.332 228 I CB -0.606 37.371 38.000 -0.038 0.000 1.044 228 I HN 0.170 nan 8.210 nan 0.000 0.402 229 K N 0.397 120.799 120.400 0.004 0.000 2.211 229 K HA -0.182 4.138 4.320 0.000 0.000 0.203 229 K C 1.999 178.597 176.600 -0.002 0.000 1.050 229 K CA 0.873 57.162 56.287 0.004 0.000 0.945 229 K CB -0.065 32.435 32.500 0.000 0.000 0.732 229 K HN 0.330 nan 8.250 nan 0.000 0.451 230 E N 1.137 121.324 120.200 -0.023 0.000 2.077 230 E HA -0.121 4.229 4.350 0.000 0.000 0.193 230 E C 0.649 177.241 176.600 -0.013 0.000 0.989 230 E CA 0.400 56.771 56.400 -0.048 0.000 0.800 230 E CB 0.167 29.783 29.700 -0.139 0.000 0.746 230 E HN 0.149 nan 8.360 nan 0.000 0.452 231 N N 0.985 119.694 118.700 0.015 0.000 2.497 231 N HA -0.053 4.688 4.740 0.000 0.000 0.271 231 N C 0.306 175.852 175.510 0.061 0.000 1.142 231 N CA 0.265 53.345 53.050 0.050 0.000 0.965 231 N CB 1.104 39.638 38.487 0.078 0.000 1.077 231 N HN 0.171 nan 8.380 nan 0.000 0.462 232 E N 2.131 122.372 120.200 0.069 0.000 2.112 232 E HA -0.077 4.273 4.350 0.000 0.000 0.190 232 E C 1.582 178.239 176.600 0.096 0.000 0.979 232 E CA 0.734 57.177 56.400 0.072 0.000 0.814 232 E CB 0.337 30.076 29.700 0.065 0.000 0.762 232 E HN 0.452 nan 8.360 nan 0.000 0.460 233 V N 1.399 121.393 119.914 0.133 0.000 2.307 233 V HA -0.224 3.896 4.120 0.000 0.000 0.245 233 V C 2.345 178.600 176.094 0.269 0.000 1.045 233 V CA 1.822 64.242 62.300 0.199 0.000 1.024 233 V CB -0.597 31.378 31.823 0.253 0.000 0.651 233 V HN 0.276 nan 8.190 nan 0.000 0.449 234 A N -0.440 122.502 122.820 0.205 0.000 1.933 234 A HA -0.189 4.131 4.320 0.000 0.000 0.218 234 A C 2.472 180.129 177.584 0.122 0.000 1.175 234 A CA 2.156 54.291 52.037 0.163 0.000 0.628 234 A CB -0.627 18.421 19.000 0.079 0.000 0.814 234 A HN 0.499 nan 8.150 nan 0.000 0.444 235 S N -0.205 115.545 115.700 0.083 0.000 2.383 235 S HA -0.001 4.469 4.470 0.000 0.000 0.227 235 S C 2.230 176.840 174.600 0.017 0.000 1.026 235 S CA 1.044 59.274 58.200 0.049 0.000 0.981 235 S CB -0.356 62.870 63.200 0.043 0.000 0.818 235 S HN 0.784 nan 8.310 nan 0.000 0.472 236 A N 0.371 123.197 122.820 0.010 0.000 1.969 236 A HA 0.051 4.371 4.320 0.000 0.000 0.218 236 A C 1.760 179.152 177.584 -0.320 0.000 1.169 236 A CA 0.999 52.978 52.037 -0.096 0.000 0.635 236 A CB -0.654 18.311 19.000 -0.060 0.000 0.810 236 A HN 0.454 nan 8.150 nan 0.000 0.445 237 F N 0.052 119.927 119.950 -0.126 0.000 2.163 237 F HA -0.105 4.422 4.527 0.000 0.000 0.297 237 F C 2.766 178.556 175.800 -0.016 0.000 1.094 237 F CA 1.780 59.696 58.000 -0.141 0.000 1.290 237 F CB -0.207 38.579 39.000 -0.358 0.000 1.017 237 F HN 0.260 nan 8.300 nan 0.000 0.483 238 Q N -0.520 119.366 119.800 0.144 0.000 2.245 238 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 238 Q C 2.301 178.352 176.000 0.085 0.000 0.955 238 Q CA 1.438 57.335 55.803 0.157 0.000 0.870 238 Q CB -0.307 28.488 28.738 0.095 0.000 0.945 238 Q HN 0.443 nan 8.270 nan 0.000 0.461 239 S N 0.324 116.006 115.700 -0.031 0.000 2.447 239 S HA -0.114 4.356 4.470 0.000 0.000 0.233 239 S C 0.388 175.033 174.600 0.076 0.000 1.006 239 S CA 0.756 58.964 58.200 0.012 0.000 0.957 239 S CB -0.315 62.911 63.200 0.044 0.000 0.773 239 S HN 0.565 nan 8.310 nan 0.000 0.507 240 H N -1.311 117.844 119.070 0.142 0.000 3.046 240 H HA 0.646 5.202 4.556 0.000 0.000 0.361 240 H C -1.397 174.041 175.328 0.184 0.000 1.235 240 H CA -1.381 54.739 56.048 0.121 0.000 1.146 240 H CB 0.586 30.388 29.762 0.066 0.000 1.859 240 H HN -0.089 nan 8.280 nan 0.000 0.548 241 K N 1.040 121.609 120.400 0.282 0.000 2.436 241 K HA 0.017 4.337 4.320 0.000 0.000 0.275 241 K C -0.894 175.925 176.600 0.364 0.000 0.999 241 K CA -0.219 56.217 56.287 0.247 0.000 0.980 241 K CB 0.460 33.042 32.500 0.136 0.000 0.919 241 K HN 0.555 nan 8.250 nan 0.000 0.484 242 Y N 2.952 123.415 120.300 0.271 0.000 2.393 242 Y HA 0.043 4.593 4.550 0.000 0.000 0.338 242 Y C 0.106 176.125 175.900 0.198 0.000 1.029 242 Y CA -0.232 58.047 58.100 0.297 0.000 1.239 242 Y CB 0.531 39.266 38.460 0.457 0.000 1.170 242 Y HN 0.376 nan 8.280 nan 0.000 0.515 243 R N 7.495 127.957 120.500 -0.063 0.000 2.347 243 R HA 0.414 4.754 4.340 0.000 0.000 0.304 243 R C -1.054 175.255 176.300 0.014 0.000 1.072 243 R CA -0.301 55.785 56.100 -0.024 0.000 0.980 243 R CB 0.333 30.578 30.300 -0.092 0.000 0.986 243 R HN 0.764 nan 8.270 nan 0.000 0.448 244 I N -1.381 119.275 120.570 0.143 0.000 2.686 244 I HA 0.433 4.603 4.170 0.000 0.000 0.295 244 I C -0.167 176.030 176.117 0.133 0.000 1.114 244 I CA -0.938 60.473 61.300 0.186 0.000 1.038 244 I CB 2.419 40.603 38.000 0.306 0.000 1.238 244 I HN 0.418 nan 8.210 nan 0.000 0.420 245 T N 3.713 118.341 114.554 0.123 0.000 2.794 245 T HA 0.827 5.177 4.350 0.000 0.000 0.280 245 T C -0.411 174.383 174.700 0.156 0.000 0.987 245 T CA -0.648 61.520 62.100 0.113 0.000 0.993 245 T CB 1.383 70.299 68.868 0.079 0.000 0.939 245 T HN 0.926 nan 8.240 nan 0.000 0.449 246 M N 0.737 120.419 119.600 0.136 0.000 2.578 246 M HA 0.634 5.114 4.480 0.000 0.000 0.276 246 M C -0.537 175.833 176.300 0.116 0.000 1.245 246 M CA -0.952 54.435 55.300 0.145 0.000 0.871 246 M CB 2.024 34.721 32.600 0.162 0.000 1.722 246 M HN 0.516 nan 8.290 nan 0.000 0.473 247 S N 1.011 116.783 115.700 0.120 0.000 2.572 247 S HA 0.123 4.594 4.470 0.000 0.000 0.279 247 S C 0.917 175.575 174.600 0.097 0.000 1.341 247 S CA 0.055 58.320 58.200 0.108 0.000 1.043 247 S CB 1.106 64.386 63.200 0.134 0.000 0.887 247 S HN 0.846 nan 8.310 nan 0.000 0.516 248 K N 2.816 123.263 120.400 0.079 0.000 2.044 248 K HA -0.101 4.219 4.320 0.000 0.000 0.210 248 K C 1.928 178.565 176.600 0.060 0.000 1.049 248 K CA 2.653 58.978 56.287 0.064 0.000 0.927 248 K CB -1.135 31.396 32.500 0.052 0.000 0.713 248 K HN 0.693 nan 8.250 nan 0.000 0.443 249 T N 0.105 114.700 114.554 0.068 0.000 2.759 249 T HA -0.115 4.235 4.350 0.000 0.000 0.269 249 T C 1.616 176.307 174.700 -0.015 0.000 1.042 249 T CA 1.914 64.036 62.100 0.037 0.000 1.140 249 T CB -0.484 68.445 68.868 0.102 0.000 0.864 249 T HN 0.438 nan 8.240 nan 0.000 0.455 250 T N 2.192 116.778 114.554 0.053 0.000 2.770 250 T HA 0.026 4.376 4.350 0.000 0.000 0.263 250 T C 1.905 176.661 174.700 0.094 0.000 1.039 250 T CA 0.713 62.847 62.100 0.057 0.000 1.142 250 T CB -0.475 68.479 68.868 0.143 0.000 0.868 250 T HN 0.148 nan 8.240 nan 0.000 0.435 251 L N 1.735 123.016 121.223 0.097 0.000 2.042 251 L HA -0.059 4.281 4.340 0.000 0.000 0.210 251 L C 1.934 178.857 176.870 0.088 0.000 1.076 251 L CA 1.779 56.678 54.840 0.099 0.000 0.749 251 L CB -0.776 41.335 42.059 0.086 0.000 0.893 251 L HN 0.253 nan 8.230 nan 0.000 0.432 252 N N -1.061 117.680 118.700 0.068 0.000 2.142 252 N HA -0.187 4.553 4.740 0.000 0.000 0.186 252 N C 1.785 177.350 175.510 0.092 0.000 1.023 252 N CA 1.037 54.126 53.050 0.066 0.000 0.852 252 N CB -0.141 38.367 38.487 0.034 0.000 0.998 252 N HN 0.227 nan 8.380 nan 0.000 0.424 253 L N 1.313 122.576 121.223 0.067 0.000 2.012 253 L HA -0.149 4.191 4.340 0.000 0.000 0.210 253 L C 2.114 179.139 176.870 0.258 0.000 1.073 253 L CA 1.322 56.246 54.840 0.140 0.000 0.748 253 L CB -0.748 41.323 42.059 0.021 0.000 0.891 253 L HN 0.204 nan 8.230 nan 0.000 0.431 254 L N -1.101 120.268 121.223 0.243 0.000 1.994 254 L HA -0.203 4.138 4.340 0.000 0.000 0.208 254 L C 2.273 179.147 176.870 0.007 0.000 1.071 254 L CA 1.869 56.784 54.840 0.125 0.000 0.745 254 L CB -0.630 41.546 42.059 0.196 0.000 0.892 254 L HN 0.236 nan 8.230 nan 0.000 0.431 255 L N -1.839 119.416 121.223 0.053 0.000 2.141 255 L HA -0.216 4.124 4.340 0.000 0.000 0.209 255 L C 2.525 179.393 176.870 -0.005 0.000 1.094 255 L CA 1.326 56.173 54.840 0.013 0.000 0.763 255 L CB -0.745 41.333 42.059 0.031 0.000 0.908 255 L HN 0.368 nan 8.230 nan 0.000 0.437 256 Y N 0.204 120.471 120.300 -0.056 0.000 2.181 256 Y HA -0.343 4.207 4.550 0.001 0.000 0.288 256 Y C 2.454 178.282 175.900 -0.120 0.000 1.146 256 Y CA 1.773 59.835 58.100 -0.063 0.000 1.164 256 Y CB -0.298 38.152 38.460 -0.017 0.000 0.982 256 Y HN 0.112 nan 8.280 nan 0.000 0.515 257 F N -0.007 119.787 119.950 -0.260 0.000 2.146 257 F HA -0.165 4.362 4.527 0.000 0.000 0.298 257 F C 1.732 177.236 175.800 -0.494 0.000 1.096 257 F CA 1.565 59.246 58.000 -0.532 0.000 1.275 257 F CB -0.486 37.786 39.000 -1.213 0.000 1.008 257 F HN 0.002 nan 8.300 nan 0.000 0.480 258 L N 0.191 121.136 121.223 -0.462 0.000 2.141 258 L HA -0.204 4.136 4.340 0.000 0.000 0.209 258 L C 2.351 178.973 176.870 -0.413 0.000 1.094 258 L CA 0.952 55.524 54.840 -0.447 0.000 0.763 258 L CB -0.924 41.011 42.059 -0.207 0.000 0.908 258 L HN 0.211 nan 8.230 nan 0.000 0.437 259 N N 0.128 118.609 118.700 -0.366 0.000 2.084 259 N HA -0.162 4.579 4.740 0.000 0.000 0.190 259 N C 1.634 176.904 175.510 -0.400 0.000 1.030 259 N CA 1.213 54.062 53.050 -0.335 0.000 0.849 259 N CB -0.001 38.300 38.487 -0.311 0.000 1.012 259 N HN 0.321 nan 8.380 nan 0.000 0.423 260 E N 0.717 120.595 120.200 -0.537 0.000 2.409 260 E HA -0.015 4.335 4.350 0.000 0.000 0.198 260 E C 0.256 176.596 176.600 -0.433 0.000 1.024 260 E CA 0.523 56.634 56.400 -0.483 0.000 0.861 260 E CB -0.218 29.171 29.700 -0.520 0.000 0.788 260 E HN 0.352 nan 8.360 nan 0.000 0.521 261 N N 1.052 119.438 118.700 -0.523 0.000 2.351 261 N HA -0.006 4.734 4.740 0.000 0.000 0.254 261 N C 1.135 176.451 175.510 -0.324 0.000 1.241 261 N CA 0.073 52.848 53.050 -0.459 0.000 0.883 261 N CB 0.704 38.775 38.487 -0.694 0.000 1.202 261 N HN 0.395 nan 8.380 nan 0.000 0.512 262 E N 0.654 120.692 120.200 -0.271 0.000 2.097 262 E HA -0.203 4.147 4.350 0.000 0.000 0.196 262 E C 1.408 177.915 176.600 -0.156 0.000 1.000 262 E CA 1.855 58.134 56.400 -0.201 0.000 0.804 262 E CB -0.160 29.436 29.700 -0.173 0.000 0.740 262 E HN 0.169 nan 8.360 nan 0.000 0.454 263 S N 0.205 115.820 115.700 -0.141 0.000 2.522 263 S HA 0.037 4.507 4.470 0.000 0.000 0.227 263 S C 1.734 176.279 174.600 -0.092 0.000 0.986 263 S CA 0.483 58.621 58.200 -0.104 0.000 0.929 263 S CB -0.199 62.947 63.200 -0.090 0.000 0.769 263 S HN 0.331 nan 8.310 nan 0.000 0.529 264 I N 0.857 121.359 120.570 -0.114 0.000 3.956 264 I HA 0.391 4.561 4.170 0.000 0.000 0.333 264 I C 1.683 177.751 176.117 -0.081 0.000 1.302 264 I CA 0.543 61.791 61.300 -0.085 0.000 1.122 264 I CB 0.503 38.445 38.000 -0.096 0.000 1.013 264 I HN 0.499 nan 8.210 nan 0.000 0.405 265 G N 0.073 108.805 108.800 -0.114 0.000 2.273 265 G HA2 -0.181 3.779 3.960 0.000 0.000 0.162 265 G HA3 -0.181 3.779 3.960 0.000 0.000 0.162 265 G C 1.120 175.932 174.900 -0.147 0.000 1.006 265 G CA -0.164 44.863 45.100 -0.121 0.000 0.704 265 G HN 0.347 nan 8.290 nan 0.000 0.487 266 G N 1.449 110.136 108.800 -0.187 0.000 2.513 266 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 266 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 266 G C 1.986 176.787 174.900 -0.165 0.000 1.160 266 G CA 2.371 47.342 45.100 -0.216 0.000 0.767 266 G HN 0.961 nan 8.290 nan 0.000 0.571 267 S N 0.589 116.197 115.700 -0.152 0.000 2.370 267 S HA -0.168 4.302 4.470 0.000 0.000 0.226 267 S C 2.179 176.706 174.600 -0.121 0.000 1.033 267 S CA 1.340 59.464 58.200 -0.126 0.000 1.011 267 S CB -0.410 62.722 63.200 -0.114 0.000 0.852 267 S HN 0.312 nan 8.310 nan 0.000 0.457 268 L N 2.045 123.180 121.223 -0.147 0.000 2.042 268 L HA -0.073 4.267 4.340 0.000 0.000 0.210 268 L C 1.916 178.699 176.870 -0.145 0.000 1.076 268 L CA 1.665 56.395 54.840 -0.184 0.000 0.749 268 L CB -0.545 41.331 42.059 -0.304 0.000 0.893 268 L HN 0.217 nan 8.230 nan 0.000 0.432 269 I N -0.489 120.013 120.570 -0.113 0.000 2.202 269 I HA -0.266 3.904 4.170 0.000 0.000 0.242 269 I C 2.640 178.736 176.117 -0.035 0.000 1.091 269 I CA 1.492 62.763 61.300 -0.049 0.000 1.368 269 I CB -1.032 36.956 38.000 -0.020 0.000 1.058 269 I HN 0.281 nan 8.210 nan 0.000 0.410 270 I N 0.822 121.357 120.570 -0.059 0.000 2.264 270 I HA -0.320 3.850 4.170 0.000 0.000 0.248 270 I C 2.863 178.949 176.117 -0.052 0.000 1.111 270 I CA 1.618 62.888 61.300 -0.051 0.000 1.382 270 I CB -0.341 37.616 38.000 -0.071 0.000 1.060 270 I HN 0.236 nan 8.210 nan 0.000 0.418 271 S N 0.349 116.010 115.700 -0.066 0.000 2.383 271 S HA -0.118 4.352 4.470 0.000 0.000 0.227 271 S C 2.059 176.617 174.600 -0.070 0.000 1.026 271 S CA 1.290 59.446 58.200 -0.073 0.000 0.981 271 S CB -0.193 62.962 63.200 -0.075 0.000 0.818 271 S HN 0.243 nan 8.310 nan 0.000 0.472 272 V N 1.881 121.780 119.914 -0.025 0.000 2.358 272 V HA -0.084 4.036 4.120 0.000 0.000 0.246 272 V C 2.271 178.363 176.094 -0.004 0.000 1.047 272 V CA 1.754 64.080 62.300 0.043 0.000 1.035 272 V CB -0.594 31.282 31.823 0.089 0.000 0.658 272 V HN 0.514 nan 8.190 nan 0.000 0.452 273 I N 0.633 121.204 120.570 0.001 0.000 2.252 273 I HA -0.220 3.950 4.170 0.000 0.000 0.245 273 I C 2.388 178.489 176.117 -0.026 0.000 1.102 273 I CA 1.921 63.228 61.300 0.012 0.000 1.385 273 I CB -0.517 37.504 38.000 0.034 0.000 1.064 273 I HN 0.378 nan 8.210 nan 0.000 0.414 274 N N 0.962 119.630 118.700 -0.053 0.000 2.223 274 N HA -0.261 4.479 4.740 0.000 0.000 0.185 274 N C 1.810 177.248 175.510 -0.121 0.000 1.016 274 N CA 1.536 54.545 53.050 -0.069 0.000 0.863 274 N CB 0.059 38.505 38.487 -0.068 0.000 0.983 274 N HN 0.544 nan 8.380 nan 0.000 0.429 275 Q N -2.702 116.968 119.800 -0.217 0.000 2.316 275 Q HA 0.075 4.415 4.340 0.000 0.000 0.235 275 Q C 0.650 176.345 176.000 -0.508 0.000 0.863 275 Q CA 0.269 55.856 55.803 -0.360 0.000 0.939 275 Q CB 0.183 28.657 28.738 -0.440 0.000 1.108 275 Q HN 0.391 nan 8.270 nan 0.000 0.522 276 H N -0.721 118.197 119.070 -0.254 0.000 2.885 276 H HA 0.321 4.877 4.556 0.000 0.000 0.260 276 H C -0.414 174.724 175.328 -0.316 0.000 0.985 276 H CA -0.058 55.682 56.048 -0.513 0.000 1.210 276 H CB 1.124 30.155 29.762 -1.220 0.000 1.466 276 H HN 0.125 nan 8.280 nan 0.000 0.493 277 L N 1.431 122.640 121.223 -0.023 0.000 2.325 277 L HA 0.243 4.584 4.340 0.000 0.000 0.278 277 L C 0.030 176.960 176.870 0.100 0.000 1.023 277 L CA -0.568 54.342 54.840 0.116 0.000 0.811 277 L CB 1.787 43.930 42.059 0.140 0.000 1.249 277 L HN -0.046 nan 8.230 nan 0.000 0.431 278 D N 3.911 124.397 120.400 0.143 0.000 2.458 278 D HA 0.349 4.989 4.640 0.000 0.000 0.258 278 D C -2.593 173.768 176.300 0.102 0.000 1.134 278 D CA -1.852 52.206 54.000 0.097 0.000 0.915 278 D CB 1.187 42.039 40.800 0.086 0.000 1.028 278 D HN 0.134 nan 8.370 nan 0.000 0.508 279 P HA 0.174 nan 4.420 nan 0.000 0.282 279 P C -0.324 177.019 177.300 0.072 0.000 1.274 279 P CA -0.402 62.756 63.100 0.097 0.000 0.770 279 P CB 0.411 32.167 31.700 0.092 0.000 0.867 280 N N 4.527 123.270 118.700 0.072 0.000 2.469 280 N HA 0.162 4.903 4.740 0.000 0.000 0.239 280 N C -0.692 174.855 175.510 0.062 0.000 1.053 280 N CA -0.398 52.685 53.050 0.055 0.000 0.937 280 N CB 0.186 38.699 38.487 0.043 0.000 1.163 280 N HN 0.307 nan 8.380 nan 0.000 0.509 281 I N 3.718 124.321 120.570 0.056 0.000 2.396 281 I HA 0.135 4.305 4.170 0.000 0.000 0.289 281 I C 0.208 176.356 176.117 0.052 0.000 1.056 281 I CA -0.374 60.962 61.300 0.059 0.000 1.365 281 I CB 1.210 39.242 38.000 0.053 0.000 1.407 281 I HN 0.185 nan 8.210 nan 0.000 0.509 282 V N 0.000 119.949 119.914 0.058 0.000 2.409 282 V HA 0.000 4.120 4.120 0.000 0.000 0.244 282 V CA 0.000 62.331 62.300 0.051 0.000 1.235 282 V CB 0.000 31.854 31.823 0.052 0.000 1.184 282 V HN 0.000 nan 8.190 nan 0.000 0.556