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 1l3p_1_A DATA FIRST_RESID 150 DATA SEQUENCE IPAGELQIID KIDAAFKVAA TAAATAPADD KFTVFEAAFN KAIKETTGGA DATA SEQUENCE YDTYKCIPSL EAAVKQAYAA TVAAAPQVKY AVFEAALTKA ITAMSEVQKV DATA SEQUENCE SQ 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 150 I HA 0.000 nan 4.170 nan 0.000 0.288 150 I C 0.000 176.122 176.117 0.008 0.000 1.063 150 I CA 0.000 61.301 61.300 0.002 0.000 1.566 150 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 151 P HA 0.136 nan 4.420 nan 0.000 0.263 151 P C 0.844 178.157 177.300 0.021 0.000 1.195 151 P CA 0.058 63.169 63.100 0.018 0.000 0.762 151 P CB 1.021 32.736 31.700 0.025 0.000 0.799 152 A N 4.284 127.115 122.820 0.019 0.000 1.971 152 A HA -0.215 4.104 4.320 -0.002 0.000 0.222 152 A C 2.278 179.879 177.584 0.028 0.000 1.182 152 A CA 2.295 54.345 52.037 0.020 0.000 0.649 152 A CB -1.557 17.453 19.000 0.017 0.000 0.818 152 A HN 0.654 nan 8.150 nan 0.000 0.458 153 G N -1.213 107.609 108.800 0.035 0.000 2.471 153 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.219 153 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.219 153 G C 1.353 176.294 174.900 0.068 0.000 1.125 153 G CA 0.921 46.050 45.100 0.050 0.000 0.775 153 G HN 0.700 nan 8.290 nan 0.000 0.548 154 E N -0.360 119.873 120.200 0.054 0.000 2.340 154 E HA 0.189 4.538 4.350 -0.002 0.000 0.194 154 E C 2.363 178.982 176.600 0.031 0.000 0.996 154 E CA -0.382 56.046 56.400 0.046 0.000 0.869 154 E CB 0.027 29.737 29.700 0.018 0.000 0.835 154 E HN 0.325 nan 8.360 nan 0.000 0.493 155 L N 1.408 122.647 121.223 0.028 0.000 2.021 155 L HA -0.339 4.000 4.340 -0.002 0.000 0.215 155 L C 2.951 179.838 176.870 0.027 0.000 1.074 155 L CA 2.058 56.911 54.840 0.022 0.000 0.760 155 L CB -0.865 41.205 42.059 0.019 0.000 0.889 155 L HN 0.252 nan 8.230 nan 0.000 0.433 156 Q N 0.418 120.240 119.800 0.037 0.000 2.297 156 Q HA -0.163 4.176 4.340 -0.002 0.000 0.208 156 Q C 1.554 177.583 176.000 0.048 0.000 0.981 156 Q CA 1.586 57.414 55.803 0.041 0.000 0.876 156 Q CB -1.128 27.638 28.738 0.047 0.000 0.921 156 Q HN 0.911 nan 8.270 nan 0.000 0.446 157 I N -4.486 116.114 120.570 0.050 0.000 4.025 157 I HA 0.305 4.474 4.170 -0.002 0.000 0.336 157 I C 1.563 177.695 176.117 0.025 0.000 1.390 157 I CA -0.410 60.918 61.300 0.047 0.000 1.099 157 I CB 0.011 38.047 38.000 0.060 0.000 1.049 157 I HN -0.016 nan 8.210 nan 0.000 0.394 158 I N 3.563 124.145 120.570 0.020 0.000 2.163 158 I HA -0.259 3.910 4.170 -0.002 0.000 0.243 158 I C 2.376 178.514 176.117 0.034 0.000 1.085 158 I CA 1.872 63.182 61.300 0.017 0.000 1.347 158 I CB -1.281 36.725 38.000 0.010 0.000 1.044 158 I HN 0.496 nan 8.210 nan 0.000 0.408 159 D N 1.376 121.798 120.400 0.037 0.000 2.149 159 D HA -0.235 4.404 4.640 -0.002 0.000 0.198 159 D C 1.833 178.171 176.300 0.063 0.000 0.990 159 D CA 1.385 55.413 54.000 0.045 0.000 0.839 159 D CB -0.624 40.199 40.800 0.038 0.000 0.948 159 D HN 0.345 nan 8.370 nan 0.000 0.460 160 K N -0.004 120.434 120.400 0.063 0.000 2.103 160 K HA 0.066 4.385 4.320 -0.002 0.000 0.204 160 K C 2.453 179.119 176.600 0.110 0.000 1.052 160 K CA 0.636 56.969 56.287 0.077 0.000 0.945 160 K CB 0.008 32.548 32.500 0.067 0.000 0.722 160 K HN 0.212 nan 8.250 nan 0.000 0.443 161 I N 1.234 121.865 120.570 0.100 0.000 2.179 161 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 161 I C 2.176 178.453 176.117 0.265 0.000 1.088 161 I CA 1.401 62.802 61.300 0.169 0.000 1.357 161 I CB -0.286 37.772 38.000 0.096 0.000 1.051 161 I HN 0.169 nan 8.210 nan 0.000 0.409 162 D N 0.871 121.372 120.400 0.167 0.000 2.123 162 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 162 D C 2.157 178.585 176.300 0.213 0.000 0.992 162 D CA 1.587 55.693 54.000 0.176 0.000 0.833 162 D CB 0.076 40.934 40.800 0.096 0.000 0.954 162 D HN 0.309 nan 8.370 nan 0.000 0.455 163 A N 0.453 123.368 122.820 0.158 0.000 1.877 163 A HA 0.044 4.363 4.320 -0.002 0.000 0.216 163 A C 2.384 180.060 177.584 0.153 0.000 1.186 163 A CA 2.194 54.307 52.037 0.127 0.000 0.620 163 A CB -1.160 17.896 19.000 0.093 0.000 0.822 163 A HN 0.312 nan 8.150 nan 0.000 0.443 164 A N -1.275 121.677 122.820 0.220 0.000 1.933 164 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 164 A C 2.028 179.798 177.584 0.310 0.000 1.175 164 A CA 1.677 53.883 52.037 0.283 0.000 0.628 164 A CB -0.715 18.495 19.000 0.350 0.000 0.814 164 A HN 0.693 nan 8.150 nan 0.000 0.444 165 F N 0.803 120.848 119.950 0.159 0.000 2.102 165 F HA -0.132 4.393 4.527 -0.002 0.000 0.298 165 F C 2.075 177.817 175.800 -0.096 0.000 1.105 165 F CA 2.077 59.957 58.000 -0.201 0.000 1.239 165 F CB -0.271 38.640 39.000 -0.147 0.000 0.991 165 F HN 0.137 nan 8.300 nan 0.000 0.474 166 K N -0.231 120.104 120.400 -0.108 0.000 2.097 166 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 166 K C 2.045 178.546 176.600 -0.164 0.000 1.049 166 K CA 1.486 57.663 56.287 -0.183 0.000 0.933 166 K CB -0.475 32.011 32.500 -0.022 0.000 0.717 166 K HN 0.197 nan 8.250 nan 0.000 0.442 167 V N 1.278 121.144 119.914 -0.080 0.000 2.295 167 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 167 V C 2.332 178.368 176.094 -0.097 0.000 1.049 167 V CA 2.117 64.385 62.300 -0.053 0.000 1.024 167 V CB -0.634 31.194 31.823 0.008 0.000 0.648 167 V HN 0.370 nan 8.190 nan 0.000 0.447 168 A N -0.130 122.589 122.820 -0.168 0.000 1.898 168 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 168 A C 2.420 179.941 177.584 -0.106 0.000 1.181 168 A CA 2.005 53.892 52.037 -0.251 0.000 0.620 168 A CB -0.790 17.806 19.000 -0.673 0.000 0.819 168 A HN 0.564 nan 8.150 nan 0.000 0.442 169 A N -1.060 121.641 122.820 -0.198 0.000 1.902 169 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 169 A C 2.309 179.854 177.584 -0.065 0.000 1.181 169 A CA 2.340 54.300 52.037 -0.129 0.000 0.623 169 A CB -1.291 17.419 19.000 -0.484 0.000 0.818 169 A HN 0.415 nan 8.150 nan 0.000 0.443 170 T N 0.125 114.619 114.554 -0.099 0.000 2.746 170 T HA -0.010 4.339 4.350 -0.002 0.000 0.267 170 T C 2.219 176.897 174.700 -0.036 0.000 1.039 170 T CA 1.543 63.608 62.100 -0.059 0.000 1.142 170 T CB -0.430 68.405 68.868 -0.056 0.000 0.866 170 T HN 0.604 nan 8.240 nan 0.000 0.444 171 A N 1.390 124.189 122.820 -0.035 0.000 1.877 171 A HA 0.116 4.435 4.320 -0.002 0.000 0.216 171 A C 2.552 180.122 177.584 -0.024 0.000 1.186 171 A CA 1.868 53.891 52.037 -0.025 0.000 0.620 171 A CB -0.997 17.987 19.000 -0.026 0.000 0.822 171 A HN 0.512 nan 8.150 nan 0.000 0.443 172 A N -0.609 122.207 122.820 -0.008 0.000 2.119 172 A HA 0.360 4.679 4.320 -0.002 0.000 0.216 172 A C 2.333 179.861 177.584 -0.093 0.000 1.152 172 A CA 1.422 53.417 52.037 -0.070 0.000 0.708 172 A CB -0.753 18.193 19.000 -0.090 0.000 0.805 172 A HN 0.989 nan 8.150 nan 0.000 0.460 173 A N 0.181 122.982 122.820 -0.032 0.000 1.917 173 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 173 A C 2.280 179.843 177.584 -0.036 0.000 1.182 173 A CA 2.426 54.450 52.037 -0.021 0.000 0.633 173 A CB -1.149 17.841 19.000 -0.016 0.000 0.819 173 A HN 0.762 nan 8.150 nan 0.000 0.448 174 T N -2.927 111.603 114.554 -0.039 0.000 3.107 174 T HA 0.577 4.926 4.350 -0.002 0.000 0.249 174 T C 0.676 175.350 174.700 -0.044 0.000 1.096 174 T CA 0.374 62.453 62.100 -0.035 0.000 1.012 174 T CB -0.299 68.554 68.868 -0.025 0.000 0.977 174 T HN 0.623 nan 8.240 nan 0.000 0.527 175 A N 2.711 125.491 122.820 -0.066 0.000 2.371 175 A HA 0.606 4.925 4.320 -0.002 0.000 0.257 175 A C -2.402 175.135 177.584 -0.078 0.000 1.089 175 A CA -1.611 50.383 52.037 -0.072 0.000 0.794 175 A CB -0.088 18.855 19.000 -0.096 0.000 1.029 175 A HN 0.215 nan 8.150 nan 0.000 0.488 176 P HA 0.127 nan 4.420 nan 0.000 0.267 176 P C 0.972 178.233 177.300 -0.064 0.000 1.200 176 P CA 0.731 63.804 63.100 -0.044 0.000 0.772 176 P CB 0.649 32.334 31.700 -0.026 0.000 0.855 177 A N 3.049 125.841 122.820 -0.048 0.000 1.915 177 A HA -0.276 4.043 4.320 -0.002 0.000 0.220 177 A C 1.668 179.230 177.584 -0.036 0.000 1.198 177 A CA 2.246 54.254 52.037 -0.048 0.000 0.647 177 A CB -1.378 17.618 19.000 -0.006 0.000 0.825 177 A HN 0.537 nan 8.150 nan 0.000 0.456 178 D N -0.205 120.192 120.400 -0.005 0.000 2.310 178 D HA -0.061 4.578 4.640 -0.002 0.000 0.212 178 D C 0.538 176.850 176.300 0.021 0.000 0.965 178 D CA 1.117 55.131 54.000 0.024 0.000 0.879 178 D CB -0.237 40.578 40.800 0.024 0.000 0.921 178 D HN 0.474 nan 8.370 nan 0.000 0.510 179 D N -0.247 120.140 120.400 -0.023 0.000 2.379 179 D HA 0.042 4.681 4.640 -0.002 0.000 0.208 179 D C 1.696 177.947 176.300 -0.082 0.000 1.065 179 D CA 0.005 53.991 54.000 -0.023 0.000 0.848 179 D CB 0.287 41.072 40.800 -0.026 0.000 0.949 179 D HN 0.149 nan 8.370 nan 0.000 0.509 180 K N 0.177 120.443 120.400 -0.223 0.000 2.032 180 K HA -0.124 4.195 4.320 -0.002 0.000 0.209 180 K C 1.724 178.048 176.600 -0.460 0.000 1.048 180 K CA 1.023 56.982 56.287 -0.546 0.000 0.927 180 K CB -0.179 31.660 32.500 -1.102 0.000 0.712 180 K HN 0.060 nan 8.250 nan 0.000 0.441 181 F N 1.464 121.297 119.950 -0.194 0.000 2.102 181 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 181 F C 2.681 178.563 175.800 0.137 0.000 1.105 181 F CA 1.464 59.485 58.000 0.035 0.000 1.239 181 F CB -0.902 38.139 39.000 0.067 0.000 0.991 181 F HN 0.027 nan 8.300 nan 0.000 0.474 182 T N -0.504 114.209 114.554 0.265 0.000 2.708 182 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 182 T C 2.254 177.050 174.700 0.160 0.000 1.037 182 T CA 1.497 63.714 62.100 0.195 0.000 1.146 182 T CB -0.679 68.260 68.868 0.118 0.000 0.865 182 T HN 0.026 nan 8.240 nan 0.000 0.435 183 V N 1.151 121.123 119.914 0.096 0.000 2.358 183 V HA -0.108 4.011 4.120 -0.002 0.000 0.246 183 V C 1.985 178.138 176.094 0.097 0.000 1.047 183 V CA 1.551 63.887 62.300 0.061 0.000 1.035 183 V CB -0.764 31.058 31.823 -0.002 0.000 0.658 183 V HN 0.437 nan 8.190 nan 0.000 0.452 184 F N 1.396 121.358 119.950 0.019 0.000 2.069 184 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 184 F C 2.431 178.374 175.800 0.239 0.000 1.113 184 F CA 2.219 60.274 58.000 0.092 0.000 1.214 184 F CB -0.305 38.787 39.000 0.153 0.000 0.978 184 F HN 0.200 nan 8.300 nan 0.000 0.474 185 E N 0.367 120.755 120.200 0.314 0.000 2.051 185 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 185 E C 2.408 179.148 176.600 0.233 0.000 0.991 185 E CA 1.099 57.725 56.400 0.377 0.000 0.799 185 E CB -0.550 29.471 29.700 0.534 0.000 0.748 185 E HN 0.526 nan 8.360 nan 0.000 0.449 186 A N 1.656 124.570 122.820 0.156 0.000 1.883 186 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 186 A C 2.422 180.046 177.584 0.066 0.000 1.186 186 A CA 1.941 54.038 52.037 0.100 0.000 0.624 186 A CB -0.708 18.337 19.000 0.074 0.000 0.822 186 A HN 0.302 nan 8.150 nan 0.000 0.444 187 A N -1.406 121.428 122.820 0.024 0.000 1.902 187 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 187 A C 2.040 179.652 177.584 0.046 0.000 1.181 187 A CA 1.646 53.684 52.037 0.001 0.000 0.623 187 A CB -0.686 18.283 19.000 -0.051 0.000 0.818 187 A HN 0.544 nan 8.150 nan 0.000 0.443 188 F N 1.682 121.479 119.950 -0.255 0.000 2.102 188 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 188 F C 2.039 177.848 175.800 0.016 0.000 1.105 188 F CA 1.605 59.479 58.000 -0.210 0.000 1.239 188 F CB -0.677 38.056 39.000 -0.445 0.000 0.991 188 F HN 0.225 nan 8.300 nan 0.000 0.474 189 N N 0.639 119.427 118.700 0.147 0.000 2.120 189 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 189 N C 1.910 177.432 175.510 0.021 0.000 1.024 189 N CA 1.376 54.446 53.050 0.033 0.000 0.852 189 N CB -0.482 38.031 38.487 0.042 0.000 1.003 189 N HN 0.168 nan 8.380 nan 0.000 0.424 190 K N 1.307 121.734 120.400 0.045 0.000 2.057 190 K HA 0.077 4.396 4.320 -0.002 0.000 0.207 190 K C 1.771 178.397 176.600 0.044 0.000 1.049 190 K CA 1.340 57.649 56.287 0.037 0.000 0.931 190 K CB -0.623 31.898 32.500 0.035 0.000 0.714 190 K HN 0.103 nan 8.250 nan 0.000 0.440 191 A N 0.481 123.342 122.820 0.067 0.000 1.933 191 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 191 A C 2.275 179.902 177.584 0.070 0.000 1.175 191 A CA 1.624 53.711 52.037 0.082 0.000 0.628 191 A CB -0.610 18.469 19.000 0.132 0.000 0.814 191 A HN 0.349 nan 8.150 nan 0.000 0.444 192 I N -0.676 119.915 120.570 0.035 0.000 2.202 192 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 192 I C 2.533 178.674 176.117 0.040 0.000 1.091 192 I CA 1.771 63.069 61.300 -0.004 0.000 1.368 192 I CB -0.205 37.709 38.000 -0.143 0.000 1.058 192 I HN 0.364 nan 8.210 nan 0.000 0.410 193 K N 0.823 121.244 120.400 0.034 0.000 2.063 193 K HA -0.278 4.041 4.320 -0.002 0.000 0.208 193 K C 2.092 178.718 176.600 0.043 0.000 1.048 193 K CA 1.872 58.186 56.287 0.045 0.000 0.928 193 K CB 0.016 32.532 32.500 0.027 0.000 0.713 193 K HN 0.068 nan 8.250 nan 0.000 0.442 194 E N -0.110 120.114 120.200 0.039 0.000 2.046 194 E HA -0.127 4.222 4.350 -0.002 0.000 0.190 194 E C 1.856 178.481 176.600 0.043 0.000 0.982 194 E CA 1.676 58.098 56.400 0.036 0.000 0.800 194 E CB -0.441 29.280 29.700 0.034 0.000 0.756 194 E HN 0.262 nan 8.360 nan 0.000 0.449 195 T N -1.249 113.337 114.554 0.053 0.000 2.867 195 T HA -0.093 4.256 4.350 -0.002 0.000 0.268 195 T C 1.544 176.282 174.700 0.064 0.000 1.057 195 T CA 1.959 64.094 62.100 0.057 0.000 1.136 195 T CB -0.426 68.482 68.868 0.067 0.000 0.874 195 T HN 0.391 nan 8.240 nan 0.000 0.466 196 T N -1.768 112.834 114.554 0.080 0.000 3.144 196 T HA 0.393 4.742 4.350 -0.002 0.000 0.249 196 T C 1.490 176.229 174.700 0.065 0.000 1.089 196 T CA 0.616 62.779 62.100 0.104 0.000 0.989 196 T CB -0.317 68.676 68.868 0.208 0.000 0.992 196 T HN 0.532 nan 8.240 nan 0.000 0.540 197 G N 0.830 109.657 108.800 0.044 0.000 2.249 197 G HA2 0.083 4.042 3.960 -0.002 0.000 0.273 197 G HA3 0.083 4.042 3.960 -0.002 0.000 0.273 197 G C 1.064 175.968 174.900 0.007 0.000 1.036 197 G CA 0.313 45.426 45.100 0.022 0.000 0.824 197 G HN 1.805 nan 8.290 nan 0.000 0.504 198 G N -1.884 106.925 108.800 0.014 0.000 2.176 198 G HA2 0.079 4.038 3.960 -0.002 0.000 0.253 198 G HA3 0.079 4.038 3.960 -0.002 0.000 0.253 198 G C 1.581 176.451 174.900 -0.050 0.000 0.979 198 G CA 1.232 46.328 45.100 -0.007 0.000 0.641 198 G HN 2.070 nan 8.290 nan 0.000 0.530 199 A N -1.150 121.631 122.820 -0.065 0.000 1.972 199 A HA 0.408 4.727 4.320 -0.002 0.000 0.219 199 A C 0.811 178.102 177.584 -0.487 0.000 1.169 199 A CA 1.698 53.583 52.037 -0.255 0.000 0.635 199 A CB -0.125 18.743 19.000 -0.220 0.000 0.810 199 A HN 1.011 nan 8.150 nan 0.000 0.446 200 Y N -2.208 118.077 120.300 -0.025 0.000 2.492 200 Y HA 0.432 4.981 4.550 -0.001 0.000 0.346 200 Y C -0.122 175.749 175.900 -0.048 0.000 0.997 200 Y CA -1.110 56.966 58.100 -0.039 0.000 1.025 200 Y CB 1.705 40.137 38.460 -0.047 0.000 1.263 200 Y HN 0.022 nan 8.280 nan 0.000 0.454 201 D N 0.217 120.670 120.400 0.089 0.000 2.389 201 D HA 0.083 4.722 4.640 -0.002 0.000 0.206 201 D C 0.125 176.416 176.300 -0.014 0.000 1.055 201 D CA 0.819 54.833 54.000 0.023 0.000 0.856 201 D CB 0.853 41.651 40.800 -0.003 0.000 0.957 201 D HN 0.446 nan 8.370 nan 0.000 0.509 202 T N -1.250 113.286 114.554 -0.031 0.000 2.942 202 T HA 0.138 4.487 4.350 -0.002 0.000 0.327 202 T C 0.239 174.806 174.700 -0.221 0.000 1.360 202 T CA -0.772 61.227 62.100 -0.169 0.000 1.055 202 T CB 0.438 69.162 68.868 -0.240 0.000 1.261 202 T HN -0.001 nan 8.240 nan 0.000 0.485 203 Y N 2.864 123.044 120.300 -0.201 0.000 2.403 203 Y HA 0.235 4.784 4.550 -0.001 0.000 0.291 203 Y C 1.844 177.687 175.900 -0.095 0.000 1.143 203 Y CA 1.059 58.985 58.100 -0.290 0.000 1.257 203 Y CB -0.576 37.604 38.460 -0.466 0.000 0.984 203 Y HN 0.563 nan 8.280 nan 0.000 0.550 204 K N -0.381 119.728 120.400 -0.484 0.000 2.442 204 K HA -0.036 4.283 4.320 -0.002 0.000 0.198 204 K C 1.224 177.799 176.600 -0.042 0.000 1.042 204 K CA 1.045 57.223 56.287 -0.181 0.000 0.958 204 K CB -0.300 32.026 32.500 -0.289 0.000 0.766 204 K HN 0.421 nan 8.250 nan 0.000 0.474 205 C N 0.611 119.887 119.300 -0.040 0.000 2.791 205 C HA 0.270 4.729 4.460 -0.002 0.000 0.270 205 C C 0.736 175.777 174.990 0.085 0.000 1.257 205 C CA -0.528 58.533 59.018 0.071 0.000 1.699 205 C CB -0.377 27.459 27.740 0.160 0.000 1.904 205 C HN 0.238 nan 8.230 nan 0.000 0.603 206 I N 2.435 122.939 120.570 -0.110 0.000 2.306 206 I HA 0.197 4.366 4.170 -0.002 0.000 0.288 206 I C -1.467 174.616 176.117 -0.057 0.000 1.036 206 I CA -1.748 59.398 61.300 -0.256 0.000 1.221 206 I CB 1.195 38.909 38.000 -0.476 0.000 1.385 206 I HN -0.045 nan 8.210 nan 0.000 0.472 207 P HA -0.245 nan 4.420 nan 0.000 0.216 207 P C 1.585 178.901 177.300 0.026 0.000 1.167 207 P CA 1.622 64.740 63.100 0.030 0.000 0.933 207 P CB 0.208 31.931 31.700 0.038 0.000 0.793 208 S N -1.249 114.456 115.700 0.007 0.000 2.382 208 S HA -0.144 4.325 4.470 -0.002 0.000 0.228 208 S C 1.787 176.396 174.600 0.015 0.000 1.027 208 S CA 0.991 59.194 58.200 0.006 0.000 0.991 208 S CB -1.043 62.152 63.200 -0.008 0.000 0.823 208 S HN 0.034 nan 8.310 nan 0.000 0.469 209 L N 2.126 123.357 121.223 0.014 0.000 2.072 209 L HA 0.010 4.349 4.340 -0.002 0.000 0.205 209 L C 2.255 179.206 176.870 0.136 0.000 1.079 209 L CA 1.857 56.730 54.840 0.055 0.000 0.752 209 L CB -0.839 41.245 42.059 0.041 0.000 0.906 209 L HN 0.143 nan 8.230 nan 0.000 0.436 210 E N 0.083 120.379 120.200 0.160 0.000 2.118 210 E HA -0.193 4.157 4.350 -0.002 0.000 0.195 210 E C 2.045 178.754 176.600 0.181 0.000 0.992 210 E CA 1.596 58.137 56.400 0.235 0.000 0.804 210 E CB -0.374 29.426 29.700 0.167 0.000 0.741 210 E HN 0.521 nan 8.360 nan 0.000 0.458 211 A N 0.738 123.624 122.820 0.110 0.000 1.902 211 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 211 A C 2.466 180.092 177.584 0.071 0.000 1.181 211 A CA 2.126 54.212 52.037 0.082 0.000 0.623 211 A CB -1.031 17.998 19.000 0.047 0.000 0.818 211 A HN 0.400 nan 8.150 nan 0.000 0.443 212 A N -0.599 122.247 122.820 0.043 0.000 1.898 212 A HA 0.034 4.353 4.320 -0.002 0.000 0.216 212 A C 2.217 179.798 177.584 -0.005 0.000 1.181 212 A CA 1.695 53.723 52.037 -0.015 0.000 0.620 212 A CB -0.908 18.051 19.000 -0.069 0.000 0.819 212 A HN 0.376 nan 8.150 nan 0.000 0.442 213 V N 0.233 120.199 119.914 0.087 0.000 2.343 213 V HA -0.286 3.834 4.120 -0.002 0.000 0.247 213 V C 2.458 178.748 176.094 0.327 0.000 1.051 213 V CA 2.362 64.770 62.300 0.181 0.000 1.036 213 V CB -0.688 31.325 31.823 0.315 0.000 0.654 213 V HN 0.534 nan 8.190 nan 0.000 0.451 214 K N -0.382 120.202 120.400 0.307 0.000 2.063 214 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 214 K C 2.446 179.186 176.600 0.234 0.000 1.048 214 K CA 1.739 58.211 56.287 0.308 0.000 0.928 214 K CB -0.286 32.333 32.500 0.198 0.000 0.713 214 K HN 0.398 nan 8.250 nan 0.000 0.442 215 Q N -0.321 119.557 119.800 0.129 0.000 2.119 215 Q HA -0.076 4.263 4.340 -0.002 0.000 0.201 215 Q C 2.184 178.217 176.000 0.055 0.000 0.972 215 Q CA 1.239 57.085 55.803 0.072 0.000 0.847 215 Q CB -0.362 28.385 28.738 0.016 0.000 0.903 215 Q HN 0.556 nan 8.270 nan 0.000 0.433 216 A N -0.716 122.105 122.820 0.001 0.000 1.930 216 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 216 A C 1.919 179.598 177.584 0.158 0.000 1.175 216 A CA 1.531 53.499 52.037 -0.115 0.000 0.627 216 A CB -0.667 17.990 19.000 -0.572 0.000 0.815 216 A HN 0.583 nan 8.150 nan 0.000 0.443 217 Y N -0.097 120.416 120.300 0.354 0.000 2.200 217 Y HA -0.052 4.497 4.550 -0.001 0.000 0.290 217 Y C 2.902 178.886 175.900 0.140 0.000 1.137 217 Y CA 0.613 58.886 58.100 0.288 0.000 1.163 217 Y CB -0.675 37.883 38.460 0.164 0.000 0.988 217 Y HN 0.322 nan 8.280 nan 0.000 0.518 218 A N -0.159 122.820 122.820 0.264 0.000 2.024 218 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 218 A C 2.368 180.021 177.584 0.114 0.000 1.164 218 A CA 1.654 53.781 52.037 0.149 0.000 0.643 218 A CB -1.101 17.963 19.000 0.106 0.000 0.806 218 A HN 0.381 nan 8.150 nan 0.000 0.451 219 A N -0.498 122.388 122.820 0.109 0.000 2.119 219 A HA 0.024 4.343 4.320 -0.002 0.000 0.217 219 A C 2.223 179.861 177.584 0.090 0.000 1.153 219 A CA 1.990 54.068 52.037 0.068 0.000 0.692 219 A CB -0.921 18.093 19.000 0.022 0.000 0.799 219 A HN 0.756 nan 8.150 nan 0.000 0.458 220 T N -3.698 110.945 114.554 0.148 0.000 3.057 220 T HA 0.043 4.392 4.350 -0.002 0.000 0.254 220 T C 1.590 176.360 174.700 0.116 0.000 1.094 220 T CA 0.899 63.094 62.100 0.159 0.000 1.088 220 T CB -0.422 68.602 68.868 0.259 0.000 0.934 220 T HN 0.032 nan 8.240 nan 0.000 0.497 221 V N 2.372 122.344 119.914 0.096 0.000 2.278 221 V HA -0.183 3.936 4.120 -0.002 0.000 0.251 221 V C 3.198 179.322 176.094 0.050 0.000 1.062 221 V CA 2.119 64.457 62.300 0.062 0.000 1.038 221 V CB -1.396 30.456 31.823 0.049 0.000 0.646 221 V HN 0.717 nan 8.190 nan 0.000 0.447 222 A N -0.565 122.283 122.820 0.047 0.000 2.169 222 A HA 0.473 4.792 4.320 -0.002 0.000 0.212 222 A C 1.377 178.985 177.584 0.040 0.000 1.153 222 A CA 0.732 52.791 52.037 0.037 0.000 0.756 222 A CB -0.400 18.617 19.000 0.029 0.000 0.813 222 A HN 0.593 nan 8.150 nan 0.000 0.471 223 A N 0.097 122.950 122.820 0.054 0.000 2.388 223 A HA 0.619 4.938 4.320 -0.002 0.000 0.257 223 A C 0.755 178.376 177.584 0.061 0.000 1.095 223 A CA 0.094 52.165 52.037 0.057 0.000 0.791 223 A CB -0.070 18.973 19.000 0.072 0.000 1.029 223 A HN 1.200 nan 8.150 nan 0.000 0.489 224 A N 3.451 126.303 122.820 0.052 0.000 2.483 224 A HA 0.467 4.786 4.320 -0.002 0.000 0.238 224 A C -1.222 176.405 177.584 0.071 0.000 1.070 224 A CA -0.776 51.292 52.037 0.051 0.000 0.770 224 A CB -0.451 18.573 19.000 0.040 0.000 1.008 224 A HN 0.630 nan 8.150 nan 0.000 0.497 225 P HA -0.258 nan 4.420 nan 0.000 0.216 225 P C 1.602 178.965 177.300 0.105 0.000 1.157 225 P CA 1.828 64.982 63.100 0.090 0.000 0.880 225 P CB 0.041 31.780 31.700 0.066 0.000 0.791 226 Q N -0.074 119.771 119.800 0.076 0.000 2.197 226 Q HA -0.147 4.192 4.340 -0.002 0.000 0.207 226 Q C 1.208 177.256 176.000 0.079 0.000 0.984 226 Q CA 1.970 57.814 55.803 0.068 0.000 0.869 226 Q CB -0.149 28.617 28.738 0.046 0.000 0.906 226 Q HN 0.230 nan 8.270 nan 0.000 0.426 227 V N -4.007 115.957 119.914 0.083 0.000 3.319 227 V HA 0.197 4.316 4.120 -0.002 0.000 0.317 227 V C 1.323 177.482 176.094 0.109 0.000 1.411 227 V CA -0.154 62.192 62.300 0.077 0.000 1.112 227 V CB 0.196 32.045 31.823 0.045 0.000 1.031 227 V HN 0.072 nan 8.190 nan 0.000 0.448 228 K N 0.220 120.729 120.400 0.182 0.000 2.063 228 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 228 K C 1.944 178.737 176.600 0.322 0.000 1.048 228 K CA 2.300 58.755 56.287 0.281 0.000 0.928 228 K CB -0.348 32.374 32.500 0.370 0.000 0.713 228 K HN 0.613 nan 8.250 nan 0.000 0.442 229 Y N 1.197 121.521 120.300 0.041 0.000 2.200 229 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 229 Y C 2.134 177.933 175.900 -0.168 0.000 1.137 229 Y CA 1.161 59.003 58.100 -0.431 0.000 1.163 229 Y CB -0.390 37.627 38.460 -0.739 0.000 0.988 229 Y HN 0.038 nan 8.280 nan 0.000 0.518 230 A N -0.613 122.113 122.820 -0.158 0.000 1.908 230 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 230 A C 2.340 179.804 177.584 -0.201 0.000 1.181 230 A CA 2.098 54.018 52.037 -0.195 0.000 0.627 230 A CB -1.318 17.650 19.000 -0.053 0.000 0.818 230 A HN 0.333 nan 8.150 nan 0.000 0.445 231 V N -1.247 118.614 119.914 -0.088 0.000 2.358 231 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 231 V C 2.257 178.291 176.094 -0.101 0.000 1.047 231 V CA 2.034 64.299 62.300 -0.058 0.000 1.035 231 V CB -0.941 30.898 31.823 0.027 0.000 0.658 231 V HN 0.648 nan 8.190 nan 0.000 0.452 232 F N 1.328 121.129 119.950 -0.247 0.000 2.069 232 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 232 F C 2.519 178.034 175.800 -0.474 0.000 1.113 232 F CA 2.418 60.222 58.000 -0.327 0.000 1.214 232 F CB -0.323 38.510 39.000 -0.277 0.000 0.978 232 F HN 0.224 nan 8.300 nan 0.000 0.474 233 E N 0.146 119.937 120.200 -0.682 0.000 2.077 233 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 233 E C 2.255 178.607 176.600 -0.412 0.000 0.989 233 E CA 1.050 57.040 56.400 -0.683 0.000 0.800 233 E CB -0.348 28.906 29.700 -0.743 0.000 0.746 233 E HN 0.490 nan 8.360 nan 0.000 0.452 234 A N 1.263 123.887 122.820 -0.326 0.000 1.877 234 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 234 A C 2.404 179.842 177.584 -0.242 0.000 1.186 234 A CA 1.849 53.755 52.037 -0.218 0.000 0.620 234 A CB -0.803 18.101 19.000 -0.160 0.000 0.822 234 A HN 0.418 nan 8.150 nan 0.000 0.443 235 A N -0.569 122.077 122.820 -0.291 0.000 1.858 235 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 235 A C 2.134 179.492 177.584 -0.377 0.000 1.190 235 A CA 1.792 53.659 52.037 -0.284 0.000 0.617 235 A CB -0.703 18.142 19.000 -0.258 0.000 0.827 235 A HN 0.649 nan 8.150 nan 0.000 0.443 236 L N -0.124 120.745 121.223 -0.590 0.000 2.083 236 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 236 L C 2.456 178.936 176.870 -0.650 0.000 1.083 236 L CA 2.664 57.095 54.840 -0.682 0.000 0.752 236 L CB -1.064 40.392 42.059 -1.005 0.000 0.899 236 L HN 0.398 nan 8.230 nan 0.000 0.433 237 T N -0.476 113.805 114.554 -0.455 0.000 2.720 237 T HA -0.220 4.129 4.350 -0.002 0.000 0.268 237 T C 1.884 176.428 174.700 -0.259 0.000 1.037 237 T CA 1.874 63.795 62.100 -0.299 0.000 1.144 237 T CB -0.118 68.740 68.868 -0.016 0.000 0.864 237 T HN 0.344 nan 8.240 nan 0.000 0.444 238 K N 1.102 121.372 120.400 -0.216 0.000 2.057 238 K HA 0.083 4.402 4.320 -0.002 0.000 0.206 238 K C 2.671 179.166 176.600 -0.174 0.000 1.050 238 K CA 1.112 57.302 56.287 -0.160 0.000 0.935 238 K CB -0.305 32.116 32.500 -0.133 0.000 0.715 238 K HN 0.266 nan 8.250 nan 0.000 0.439 239 A N 1.470 124.158 122.820 -0.221 0.000 1.883 239 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 239 A C 2.166 179.631 177.584 -0.198 0.000 1.186 239 A CA 1.460 53.381 52.037 -0.195 0.000 0.624 239 A CB -0.674 18.196 19.000 -0.215 0.000 0.822 239 A HN 0.187 nan 8.150 nan 0.000 0.444 240 I N -0.692 119.699 120.570 -0.298 0.000 2.252 240 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 240 I C 2.508 178.529 176.117 -0.159 0.000 1.102 240 I CA 1.666 62.808 61.300 -0.263 0.000 1.385 240 I CB -0.618 37.101 38.000 -0.467 0.000 1.064 240 I HN 0.247 nan 8.210 nan 0.000 0.414 241 T N 0.824 115.286 114.554 -0.152 0.000 2.833 241 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 241 T C 2.014 176.674 174.700 -0.066 0.000 1.054 241 T CA 1.399 63.450 62.100 -0.082 0.000 1.135 241 T CB -0.218 68.610 68.868 -0.068 0.000 0.869 241 T HN 0.484 nan 8.240 nan 0.000 0.466 242 A N 1.187 123.959 122.820 -0.079 0.000 1.898 242 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 242 A C 2.309 179.864 177.584 -0.048 0.000 1.181 242 A CA 1.336 53.338 52.037 -0.059 0.000 0.620 242 A CB -0.589 18.372 19.000 -0.064 0.000 0.819 242 A HN 0.453 nan 8.150 nan 0.000 0.442 243 M N -0.947 118.619 119.600 -0.056 0.000 2.117 243 M HA -0.130 4.349 4.480 -0.002 0.000 0.262 243 M C 2.550 178.834 176.300 -0.026 0.000 1.065 243 M CA 1.735 57.011 55.300 -0.040 0.000 1.114 243 M CB -0.341 32.231 32.600 -0.046 0.000 1.361 243 M HN 0.512 nan 8.290 nan 0.000 0.408 244 S N 0.371 116.055 115.700 -0.027 0.000 2.368 244 S HA -0.178 4.291 4.470 -0.002 0.000 0.225 244 S C 1.633 176.227 174.600 -0.009 0.000 1.030 244 S CA 1.601 59.794 58.200 -0.011 0.000 0.999 244 S CB -0.205 62.991 63.200 -0.007 0.000 0.844 244 S HN 0.485 nan 8.310 nan 0.000 0.459 245 E N 0.106 120.296 120.200 -0.016 0.000 2.077 245 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 245 E C 2.163 178.757 176.600 -0.010 0.000 0.989 245 E CA 1.439 57.832 56.400 -0.013 0.000 0.800 245 E CB -0.248 29.441 29.700 -0.018 0.000 0.746 245 E HN 0.386 nan 8.360 nan 0.000 0.452 246 V N 1.565 121.471 119.914 -0.012 0.000 2.343 246 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 246 V C 2.517 178.609 176.094 -0.004 0.000 1.051 246 V CA 1.718 64.013 62.300 -0.009 0.000 1.036 246 V CB -0.497 31.319 31.823 -0.011 0.000 0.654 246 V HN 0.298 nan 8.190 nan 0.000 0.451 247 Q N 0.388 120.187 119.800 -0.003 0.000 2.084 247 Q HA -0.239 4.100 4.340 -0.002 0.000 0.202 247 Q C 2.288 178.291 176.000 0.004 0.000 0.978 247 Q CA 1.724 57.528 55.803 0.003 0.000 0.844 247 Q CB -0.072 28.669 28.738 0.005 0.000 0.898 247 Q HN 0.614 nan 8.270 nan 0.000 0.426 248 K N -0.049 120.353 120.400 0.003 0.000 2.148 248 K HA -0.104 4.215 4.320 -0.002 0.000 0.204 248 K C 2.050 178.652 176.600 0.003 0.000 1.050 248 K CA 1.442 57.732 56.287 0.004 0.000 0.942 248 K CB -0.013 32.489 32.500 0.003 0.000 0.724 248 K HN 0.260 nan 8.250 nan 0.000 0.446 249 V N -2.902 117.012 119.914 0.001 0.000 3.235 249 V HA 0.048 4.167 4.120 -0.002 0.000 0.259 249 V C 1.598 177.693 176.094 0.002 0.000 1.133 249 V CA 0.988 63.289 62.300 0.001 0.000 1.128 249 V CB 0.567 32.389 31.823 -0.002 0.000 0.757 249 V HN 0.008 nan 8.190 nan 0.000 0.469 250 S N 0.323 116.024 115.700 0.003 0.000 2.478 250 S HA 0.087 4.556 4.470 -0.002 0.000 0.222 250 S C 0.879 175.482 174.600 0.006 0.000 1.008 250 S CA 0.796 58.998 58.200 0.004 0.000 0.928 250 S CB -0.057 63.145 63.200 0.004 0.000 0.781 250 S HN 0.978 nan 8.310 nan 0.000 0.518 251 Q N 0.000 119.804 119.800 0.007 0.000 2.315 251 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 251 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 251 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481