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 1qfw_1_M DATA FIRST_RESID 201 DATA SEQUENCE DIELTQSPKS MSMSVGERVT LScKASETVD SFVSWYQQKP EQSPKLLIFG DATA SEQUENCE ASNRFSGVPD RFTGSGSATD FTLTISSVQA EDFADYHcGQ TYNHPYTFGG DATA SEQUENCE GTKLEIKR 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 201 D HA 0.000 nan 4.640 nan 0.000 0.175 201 D C 0.000 176.309 176.300 0.014 0.000 2.045 201 D CA 0.000 54.005 54.000 0.009 0.000 0.868 201 D CB 0.000 40.804 40.800 0.008 0.000 0.688 202 I N 3.763 124.343 120.570 0.016 0.000 2.311 202 I HA 0.066 4.236 4.170 0.000 0.000 0.297 202 I C 1.066 177.189 176.117 0.009 0.000 1.131 202 I CA -0.174 61.135 61.300 0.015 0.000 1.289 202 I CB 0.234 38.243 38.000 0.017 0.000 1.446 202 I HN 0.222 nan 8.210 nan 0.000 0.524 203 E N 7.019 127.229 120.200 0.016 0.000 2.223 203 E HA 0.277 4.627 4.350 0.000 0.000 0.282 203 E C -0.970 175.646 176.600 0.027 0.000 1.046 203 E CA -0.796 55.618 56.400 0.023 0.000 0.857 203 E CB 1.110 30.827 29.700 0.029 0.000 1.055 203 E HN 0.297 nan 8.360 nan 0.000 0.409 204 L N 3.694 124.932 121.223 0.025 0.000 2.305 204 L HA 0.248 4.588 4.340 0.000 0.000 0.281 204 L C 0.199 177.103 176.870 0.056 0.000 1.085 204 L CA -0.139 54.719 54.840 0.029 0.000 0.813 204 L CB 1.098 43.151 42.059 -0.010 0.000 1.157 204 L HN 0.683 nan 8.230 nan 0.000 0.436 205 T N 4.159 118.755 114.554 0.069 0.000 2.772 205 T HA 0.423 4.773 4.350 0.000 0.000 0.288 205 T C 0.082 174.846 174.700 0.106 0.000 0.994 205 T CA -0.453 61.695 62.100 0.080 0.000 0.951 205 T CB 1.002 69.911 68.868 0.067 0.000 0.933 205 T HN 0.442 nan 8.240 nan 0.000 0.447 206 Q N 1.895 121.767 119.800 0.120 0.000 2.245 206 Q HA 0.697 5.037 4.340 0.000 0.000 0.256 206 Q C -0.360 175.718 176.000 0.130 0.000 0.942 206 Q CA -0.746 55.154 55.803 0.162 0.000 0.896 206 Q CB 1.766 30.624 28.738 0.200 0.000 1.272 206 Q HN 0.750 nan 8.270 nan 0.000 0.442 207 S N 1.530 117.310 115.700 0.132 0.000 2.537 207 S HA 0.632 5.102 4.470 0.000 0.000 0.271 207 S C -2.913 171.725 174.600 0.063 0.000 1.148 207 S CA -1.265 56.986 58.200 0.085 0.000 0.868 207 S CB 1.934 65.175 63.200 0.068 0.000 1.115 207 S HN 0.374 nan 8.310 nan 0.000 0.461 208 P HA 0.325 nan 4.420 nan 0.000 0.276 208 P C 0.162 177.490 177.300 0.045 0.000 1.244 208 P CA -0.643 62.478 63.100 0.036 0.000 0.801 208 P CB 0.802 32.514 31.700 0.020 0.000 1.006 209 K N 0.006 120.434 120.400 0.047 0.000 2.365 209 K HA 0.062 4.382 4.320 0.000 0.000 0.199 209 K C 0.551 177.177 176.600 0.044 0.000 1.045 209 K CA 0.444 56.761 56.287 0.050 0.000 0.962 209 K CB -0.270 32.259 32.500 0.049 0.000 0.759 209 K HN 0.528 nan 8.250 nan 0.000 0.469 210 S N 0.211 115.934 115.700 0.038 0.000 2.537 210 S HA 0.603 5.073 4.470 0.000 0.000 0.270 210 S C -1.015 173.603 174.600 0.031 0.000 1.142 210 S CA -1.078 57.145 58.200 0.039 0.000 0.870 210 S CB 1.847 65.072 63.200 0.041 0.000 1.112 210 S HN 0.276 nan 8.310 nan 0.000 0.466 211 M N 2.113 121.734 119.600 0.034 0.000 2.265 211 M HA 0.449 4.930 4.480 0.000 0.000 0.262 211 M C -1.827 174.505 176.300 0.052 0.000 1.026 211 M CA -0.081 55.234 55.300 0.025 0.000 0.987 211 M CB 1.944 34.540 32.600 -0.007 0.000 1.937 211 M HN 0.673 nan 8.290 nan 0.000 0.481 212 S N 5.910 121.646 115.700 0.061 0.000 2.430 212 S HA 0.638 5.108 4.470 0.000 0.000 0.289 212 S C -0.401 174.259 174.600 0.099 0.000 1.143 212 S CA -0.488 57.768 58.200 0.093 0.000 1.067 212 S CB 0.608 63.848 63.200 0.067 0.000 0.964 212 S HN 0.657 nan 8.310 nan 0.000 0.485 213 M N 1.911 121.619 119.600 0.180 0.000 2.796 213 M HA 0.528 5.008 4.480 0.000 0.000 0.303 213 M C -0.565 175.864 176.300 0.214 0.000 1.240 213 M CA -0.690 54.718 55.300 0.180 0.000 0.831 213 M CB 2.039 34.735 32.600 0.160 0.000 1.750 213 M HN 0.381 nan 8.290 nan 0.000 0.484 214 S N 0.491 116.288 115.700 0.161 0.000 2.647 214 S HA 0.458 4.928 4.470 0.000 0.000 0.300 214 S C -0.521 174.156 174.600 0.129 0.000 1.129 214 S CA -0.763 57.497 58.200 0.100 0.000 1.029 214 S CB 1.580 64.806 63.200 0.043 0.000 1.007 214 S HN 0.450 nan 8.310 nan 0.000 0.484 215 V N 2.852 122.842 119.914 0.127 0.000 2.780 215 V HA 0.138 4.258 4.120 0.000 0.000 0.301 215 V C 1.587 177.720 176.094 0.066 0.000 1.168 215 V CA 2.070 64.450 62.300 0.134 0.000 1.305 215 V CB -0.291 31.561 31.823 0.049 0.000 0.858 215 V HN 1.386 nan 8.190 nan 0.000 0.502 216 G N 3.376 112.206 108.800 0.050 0.000 2.213 216 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 216 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 216 G C 0.047 174.945 174.900 -0.003 0.000 0.992 216 G CA 0.242 45.348 45.100 0.011 0.000 0.632 216 G HN 0.754 nan 8.290 nan 0.000 0.511 217 E N 0.277 120.482 120.200 0.008 0.000 2.349 217 E HA 0.666 5.016 4.350 0.000 0.000 0.262 217 E C 0.574 177.147 176.600 -0.045 0.000 1.088 217 E CA -0.703 55.690 56.400 -0.011 0.000 0.899 217 E CB 0.451 30.154 29.700 0.006 0.000 1.044 217 E HN 0.363 nan 8.360 nan 0.000 0.420 218 R N 1.892 122.359 120.500 -0.056 0.000 2.265 218 R HA 0.421 4.761 4.340 0.000 0.000 0.319 218 R C -1.146 175.096 176.300 -0.096 0.000 1.006 218 R CA -0.616 55.434 56.100 -0.083 0.000 0.880 218 R CB 0.552 30.810 30.300 -0.071 0.000 1.077 218 R HN 0.361 nan 8.270 nan 0.000 0.454 219 V N 1.066 120.897 119.914 -0.138 0.000 2.604 219 V HA 0.716 4.836 4.120 0.000 0.000 0.305 219 V C -0.570 175.411 176.094 -0.188 0.000 1.043 219 V CA -0.561 61.644 62.300 -0.159 0.000 0.888 219 V CB 1.840 33.542 31.823 -0.201 0.000 0.995 219 V HN 0.894 nan 8.190 nan 0.000 0.429 220 T N 3.517 117.972 114.554 -0.163 0.000 2.848 220 T HA 0.786 5.136 4.350 0.000 0.000 0.285 220 T C -0.659 173.935 174.700 -0.178 0.000 0.995 220 T CA -0.680 61.316 62.100 -0.172 0.000 0.970 220 T CB 1.304 70.106 68.868 -0.109 0.000 0.976 220 T HN 0.827 nan 8.240 nan 0.000 0.441 221 L N 1.979 123.049 121.223 -0.255 0.000 2.330 221 L HA 0.778 5.118 4.340 0.000 0.000 0.271 221 L C 0.253 177.091 176.870 -0.053 0.000 1.013 221 L CA -1.066 53.652 54.840 -0.202 0.000 0.816 221 L CB 2.080 43.912 42.059 -0.378 0.000 1.287 221 L HN 0.629 nan 8.230 nan 0.000 0.435 222 S N 0.261 116.034 115.700 0.123 0.000 2.532 222 S HA 0.595 5.065 4.470 0.000 0.000 0.301 222 S C -1.201 173.656 174.600 0.428 0.000 1.083 222 S CA -0.523 57.833 58.200 0.261 0.000 1.025 222 S CB 1.906 65.192 63.200 0.144 0.000 1.056 222 S HN 0.714 nan 8.310 nan 0.000 0.494 223 c N 4.322 123.193 118.600 0.453 0.000 2.620 223 c HA 0.574 5.144 4.570 0.000 0.000 0.356 223 c C -1.540 172.721 174.090 0.286 0.000 1.082 223 c CA -0.725 55.782 56.329 0.295 0.000 1.293 223 c CB -0.502 42.023 42.510 0.024 0.000 1.836 223 c HN 0.910 nan 8.230 nan 0.000 0.453 224 K N 4.748 125.262 120.400 0.190 0.000 2.323 224 K HA 0.728 5.048 4.320 0.000 0.000 0.259 224 K C -0.240 176.438 176.600 0.130 0.000 0.947 224 K CA -0.207 56.180 56.287 0.166 0.000 0.819 224 K CB 2.092 34.648 32.500 0.093 0.000 1.109 224 K HN 0.754 nan 8.250 nan 0.000 0.429 225 A N 1.261 124.176 122.820 0.158 0.000 2.316 225 A HA 0.254 4.574 4.320 0.000 0.000 0.284 225 A C 0.795 178.408 177.584 0.050 0.000 1.115 225 A CA -0.586 51.508 52.037 0.095 0.000 0.812 225 A CB 0.441 19.511 19.000 0.116 0.000 1.064 225 A HN 0.783 nan 8.150 nan 0.000 0.489 226 S N 0.471 116.188 115.700 0.028 0.000 2.603 226 S HA 0.174 4.644 4.470 0.000 0.000 0.220 226 S C 0.204 174.806 174.600 0.002 0.000 0.967 226 S CA 0.270 58.479 58.200 0.016 0.000 0.920 226 S CB -0.239 62.971 63.200 0.017 0.000 0.773 226 S HN 0.736 nan 8.310 nan 0.000 0.529 227 E N 0.694 120.887 120.200 -0.011 0.000 2.352 227 E HA 0.209 4.559 4.350 0.000 0.000 0.280 227 E C -1.206 175.344 176.600 -0.083 0.000 0.930 227 E CA -0.547 55.830 56.400 -0.039 0.000 0.765 227 E CB 1.611 31.289 29.700 -0.037 0.000 1.219 227 E HN 0.053 nan 8.360 nan 0.000 0.434 228 T N 0.864 115.357 114.554 -0.100 0.000 2.738 228 T HA 0.085 4.435 4.350 0.000 0.000 0.277 228 T C 0.013 174.507 174.700 -0.343 0.000 0.981 228 T CA -0.341 61.681 62.100 -0.130 0.000 1.211 228 T CB -0.635 68.174 68.868 -0.098 0.000 0.932 228 T HN 0.305 nan 8.240 nan 0.000 0.522 229 V N 4.479 124.264 119.914 -0.214 0.000 2.318 229 V HA 0.466 4.586 4.120 0.000 0.000 0.271 229 V C 0.267 176.434 176.094 0.121 0.000 1.030 229 V CA -1.013 61.147 62.300 -0.234 0.000 0.844 229 V CB 1.113 32.892 31.823 -0.074 0.000 1.015 229 V HN 0.873 nan 8.190 nan 0.000 0.460 230 D N 3.186 123.673 120.400 0.145 0.000 2.564 230 D HA 0.278 4.919 4.640 0.000 0.000 0.226 230 D C 0.170 176.632 176.300 0.270 0.000 1.149 230 D CA -0.347 53.799 54.000 0.242 0.000 0.994 230 D CB 1.143 42.066 40.800 0.206 0.000 1.029 230 D HN 0.503 nan 8.370 nan 0.000 0.517 231 S N 1.018 116.796 115.700 0.131 0.000 3.088 231 S HA 0.133 4.603 4.470 0.000 0.000 0.249 231 S C -0.169 174.245 174.600 -0.309 0.000 0.877 231 S CA -0.519 57.649 58.200 -0.054 0.000 1.184 231 S CB -0.273 62.834 63.200 -0.155 0.000 1.170 231 S HN 0.283 nan 8.310 nan 0.000 0.603 232 F N 2.233 122.171 119.950 -0.021 0.000 2.949 232 F HA 0.335 4.862 4.527 0.000 0.000 0.291 232 F C 0.198 175.844 175.800 -0.256 0.000 1.214 232 F CA -0.146 57.810 58.000 -0.072 0.000 1.381 232 F CB 0.257 39.283 39.000 0.043 0.000 1.066 232 F HN -0.030 nan 8.300 nan 0.000 0.520 233 V N 0.426 120.110 119.914 -0.382 0.000 2.378 233 V HA 0.387 4.507 4.120 0.000 0.000 0.288 233 V C -0.116 175.693 176.094 -0.474 0.000 1.016 233 V CA -0.714 61.216 62.300 -0.617 0.000 0.840 233 V CB 1.382 32.400 31.823 -1.342 0.000 0.994 233 V HN 0.268 nan 8.190 nan 0.000 0.431 234 S N 3.372 118.846 115.700 -0.377 0.000 2.593 234 S HA 0.688 5.158 4.470 0.000 0.000 0.297 234 S C -1.220 173.100 174.600 -0.466 0.000 1.112 234 S CA -0.739 57.251 58.200 -0.350 0.000 1.043 234 S CB 1.396 64.397 63.200 -0.331 0.000 1.054 234 S HN 0.626 nan 8.310 nan 0.000 0.516 235 W N 1.467 122.576 121.300 -0.319 0.000 2.417 235 W HA 0.537 5.197 4.660 0.000 0.000 0.315 235 W C -1.365 174.978 176.519 -0.293 0.000 1.045 235 W CA -0.599 56.667 57.345 -0.131 0.000 1.221 235 W CB 0.821 30.279 29.460 -0.003 0.000 1.309 235 W HN 0.585 nan 8.180 nan 0.000 0.453 236 Y N 2.031 122.550 120.300 0.365 0.000 2.328 236 Y HA 0.271 4.821 4.550 0.000 0.000 0.333 236 Y C 0.214 176.201 175.900 0.144 0.000 0.958 236 Y CA -1.514 56.705 58.100 0.197 0.000 1.167 236 Y CB 1.196 39.736 38.460 0.134 0.000 1.151 236 Y HN 0.324 nan 8.280 nan 0.000 0.470 237 Q N 3.941 123.771 119.800 0.050 0.000 2.274 237 Q HA 0.262 4.602 4.340 0.000 0.000 0.256 237 Q C -1.073 174.837 176.000 -0.150 0.000 0.927 237 Q CA -0.656 54.964 55.803 -0.305 0.000 0.939 237 Q CB 1.309 29.689 28.738 -0.598 0.000 1.201 237 Q HN 0.835 nan 8.270 nan 0.000 0.426 238 Q N 4.028 123.748 119.800 -0.133 0.000 2.357 238 Q HA 0.299 4.639 4.340 0.000 0.000 0.266 238 Q C -1.313 174.654 176.000 -0.054 0.000 1.021 238 Q CA -0.582 55.200 55.803 -0.036 0.000 0.784 238 Q CB 1.298 30.076 28.738 0.066 0.000 1.243 238 Q HN 0.487 nan 8.270 nan 0.000 0.465 239 K N 3.324 123.702 120.400 -0.037 0.000 2.149 239 K HA 0.294 4.614 4.320 0.000 0.000 0.245 239 K C -2.296 174.311 176.600 0.011 0.000 1.024 239 K CA -1.449 54.833 56.287 -0.008 0.000 0.899 239 K CB 0.484 32.989 32.500 0.008 0.000 1.038 239 K HN 0.447 nan 8.250 nan 0.000 0.496 240 P HA -0.033 nan 4.420 nan 0.000 0.265 240 P C -1.267 176.044 177.300 0.018 0.000 1.222 240 P CA 0.524 63.640 63.100 0.026 0.000 0.767 240 P CB 0.328 32.049 31.700 0.035 0.000 0.801 241 E N 0.828 121.035 120.200 0.012 0.000 2.313 241 E HA -0.170 4.180 4.350 0.000 0.000 0.190 241 E C -0.197 176.405 176.600 0.002 0.000 1.406 241 E CA 0.506 56.909 56.400 0.006 0.000 0.668 241 E CB -0.850 28.855 29.700 0.008 0.000 1.135 241 E HN 0.588 nan 8.360 nan 0.000 0.375 242 Q N -0.660 119.138 119.800 -0.003 0.000 2.737 242 Q HA 0.420 4.760 4.340 0.000 0.000 0.307 242 Q C -0.986 175.003 176.000 -0.019 0.000 0.905 242 Q CA -0.820 54.979 55.803 -0.006 0.000 0.753 242 Q CB 2.001 30.739 28.738 -0.000 0.000 1.463 242 Q HN 0.142 nan 8.270 nan 0.000 0.455 243 S N 1.757 117.446 115.700 -0.018 0.000 2.442 243 S HA 0.504 4.974 4.470 0.000 0.000 0.297 243 S C -2.415 172.173 174.600 -0.020 0.000 1.131 243 S CA -0.951 57.230 58.200 -0.032 0.000 1.092 243 S CB 0.856 64.042 63.200 -0.025 0.000 0.998 243 S HN 0.276 nan 8.310 nan 0.000 0.478 244 P HA -0.078 nan 4.420 nan 0.000 0.264 244 P C -0.527 176.815 177.300 0.069 0.000 1.156 244 P CA 0.404 63.509 63.100 0.009 0.000 0.756 244 P CB 0.325 31.986 31.700 -0.064 0.000 0.764 245 K N 3.466 123.912 120.400 0.077 0.000 2.293 245 K HA 0.288 4.608 4.320 0.000 0.000 0.267 245 K C -0.551 176.102 176.600 0.089 0.000 1.010 245 K CA -0.964 55.365 56.287 0.070 0.000 0.875 245 K CB 0.479 32.986 32.500 0.012 0.000 1.106 245 K HN 0.288 nan 8.250 nan 0.000 0.450 246 L N 6.219 127.500 121.223 0.097 0.000 2.410 246 L HA 0.101 4.441 4.340 0.000 0.000 0.273 246 L C 0.133 177.015 176.870 0.020 0.000 1.144 246 L CA 0.335 55.146 54.840 -0.048 0.000 0.863 246 L CB 0.607 42.552 42.059 -0.191 0.000 1.140 246 L HN 0.761 nan 8.230 nan 0.000 0.463 247 L N 4.199 125.391 121.223 -0.052 0.000 2.781 247 L HA 0.620 4.960 4.340 0.000 0.000 0.245 247 L C 0.055 176.954 176.870 0.048 0.000 1.118 247 L CA 0.212 55.032 54.840 -0.034 0.000 0.918 247 L CB 0.033 41.906 42.059 -0.310 0.000 1.246 247 L HN 0.418 nan 8.230 nan 0.000 0.526 248 I N 0.783 121.381 120.570 0.046 0.000 2.743 248 I HA 0.420 4.590 4.170 0.000 0.000 0.292 248 I C -1.342 174.792 176.117 0.028 0.000 1.343 248 I CA -0.689 60.653 61.300 0.070 0.000 1.038 248 I CB 2.616 40.678 38.000 0.104 0.000 1.311 248 I HN 0.114 nan 8.210 nan 0.000 0.426 249 F N 4.111 124.030 119.950 -0.053 0.000 2.661 249 F HA 0.976 5.503 4.527 0.000 0.000 0.347 249 F C 0.654 176.403 175.800 -0.086 0.000 1.086 249 F CA -0.183 57.741 58.000 -0.127 0.000 1.016 249 F CB 0.574 39.480 39.000 -0.156 0.000 1.368 249 F HN 0.693 nan 8.300 nan 0.000 0.505 250 G N 0.290 109.052 108.800 -0.065 0.000 2.641 250 G HA2 0.068 4.028 3.960 0.000 0.000 0.254 250 G HA3 0.068 4.028 3.960 0.000 0.000 0.254 250 G C 0.445 175.227 174.900 -0.196 0.000 1.315 250 G CA 0.671 45.636 45.100 -0.225 0.000 0.907 250 G HN 1.774 nan 8.290 nan 0.000 0.572 251 A N -2.031 120.715 122.820 -0.123 0.000 1.997 251 A HA 0.529 4.849 4.320 0.000 0.000 0.212 251 A C 2.416 180.033 177.584 0.055 0.000 1.178 251 A CA 2.260 54.323 52.037 0.042 0.000 0.698 251 A CB 0.029 19.157 19.000 0.213 0.000 0.842 251 A HN 1.324 nan 8.150 nan 0.000 0.458 252 S N -0.265 115.403 115.700 -0.053 0.000 2.524 252 S HA 0.106 4.576 4.470 0.000 0.000 0.222 252 S C 0.312 174.812 174.600 -0.167 0.000 1.040 252 S CA -0.557 57.606 58.200 -0.061 0.000 0.915 252 S CB -0.161 63.012 63.200 -0.045 0.000 0.831 252 S HN 0.606 nan 8.310 nan 0.000 0.492 253 N N 2.672 121.155 118.700 -0.362 0.000 2.414 253 N HA 0.026 4.766 4.740 0.000 0.000 0.268 253 N C -0.112 175.086 175.510 -0.519 0.000 1.286 253 N CA 0.332 53.007 53.050 -0.625 0.000 0.896 253 N CB 0.307 38.004 38.487 -1.317 0.000 1.093 253 N HN 0.170 nan 8.380 nan 0.000 0.480 254 R N 2.494 122.881 120.500 -0.187 0.000 2.234 254 R HA 0.159 4.499 4.340 0.000 0.000 0.324 254 R C -0.635 175.788 176.300 0.206 0.000 1.054 254 R CA -0.542 55.569 56.100 0.017 0.000 0.912 254 R CB 0.338 30.660 30.300 0.037 0.000 1.030 254 R HN 0.397 nan 8.270 nan 0.000 0.455 255 F N 3.044 123.079 119.950 0.142 0.000 2.456 255 F HA 0.047 4.574 4.527 0.000 0.000 0.358 255 F C 0.271 176.141 175.800 0.118 0.000 1.095 255 F CA -0.524 57.614 58.000 0.230 0.000 1.216 255 F CB 0.756 39.871 39.000 0.192 0.000 1.125 255 F HN 0.509 nan 8.300 nan 0.000 0.549 256 S N 3.584 118.996 115.700 -0.481 0.000 2.702 256 S HA 0.353 4.823 4.470 0.000 0.000 0.314 256 S C 1.044 175.437 174.600 -0.345 0.000 1.244 256 S CA 0.080 58.041 58.200 -0.398 0.000 1.058 256 S CB 0.016 62.965 63.200 -0.418 0.000 0.783 256 S HN 1.776 nan 8.310 nan 0.000 0.503 257 G N 1.117 109.830 108.800 -0.145 0.000 2.179 257 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 257 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 257 G C -0.075 174.824 174.900 -0.000 0.000 0.990 257 G CA -0.229 44.827 45.100 -0.074 0.000 0.646 257 G HN 1.067 nan 8.290 nan 0.000 0.517 258 V N 3.446 123.376 119.914 0.026 0.000 2.432 258 V HA 0.478 4.598 4.120 0.000 0.000 0.275 258 V C -1.055 175.131 176.094 0.153 0.000 1.043 258 V CA -1.395 60.967 62.300 0.102 0.000 0.925 258 V CB 1.364 33.244 31.823 0.095 0.000 0.985 258 V HN 0.295 nan 8.190 nan 0.000 0.466 259 P HA 0.046 nan 4.420 nan 0.000 0.264 259 P C 0.354 177.737 177.300 0.138 0.000 1.193 259 P CA -0.052 63.144 63.100 0.160 0.000 0.763 259 P CB 0.806 32.600 31.700 0.156 0.000 0.810 260 D N 2.661 123.099 120.400 0.063 0.000 2.346 260 D HA -0.212 4.428 4.640 0.000 0.000 0.202 260 D C 1.832 178.134 176.300 0.004 0.000 1.007 260 D CA 1.352 55.372 54.000 0.033 0.000 0.923 260 D CB 0.049 40.853 40.800 0.007 0.000 0.891 260 D HN 0.477 nan 8.370 nan 0.000 0.460 261 R N -0.608 119.861 120.500 -0.051 0.000 2.073 261 R HA -0.082 4.258 4.340 0.000 0.000 0.234 261 R C 0.836 177.026 176.300 -0.183 0.000 1.134 261 R CA 0.471 56.466 56.100 -0.175 0.000 0.952 261 R CB -0.418 29.680 30.300 -0.336 0.000 0.850 261 R HN 0.110 nan 8.270 nan 0.000 0.433 262 F N 1.876 121.802 119.950 -0.039 0.000 2.516 262 F HA 0.044 4.571 4.527 0.000 0.000 0.351 262 F C 0.335 176.094 175.800 -0.068 0.000 1.208 262 F CA 0.469 58.431 58.000 -0.063 0.000 1.073 262 F CB 0.126 39.116 39.000 -0.017 0.000 1.203 262 F HN -0.138 nan 8.300 nan 0.000 0.602 263 T N 2.383 116.967 114.554 0.050 0.000 2.859 263 T HA 0.663 5.013 4.350 0.000 0.000 0.281 263 T C 0.439 175.131 174.700 -0.014 0.000 1.005 263 T CA -0.667 61.440 62.100 0.012 0.000 1.025 263 T CB 1.486 70.342 68.868 -0.020 0.000 0.977 263 T HN 0.691 nan 8.240 nan 0.000 0.458 264 G N 1.054 109.860 108.800 0.010 0.000 2.511 264 G HA2 0.753 4.713 3.960 0.000 0.000 0.318 264 G HA3 0.753 4.713 3.960 0.000 0.000 0.318 264 G C -0.980 173.959 174.900 0.064 0.000 1.210 264 G CA -0.720 44.407 45.100 0.045 0.000 0.969 264 G HN 1.010 nan 8.290 nan 0.000 0.484 265 S N -1.845 113.938 115.700 0.137 0.000 2.622 265 S HA 0.801 5.271 4.470 0.000 0.000 0.275 265 S C -0.557 174.151 174.600 0.179 0.000 1.112 265 S CA -0.118 58.148 58.200 0.110 0.000 0.837 265 S CB 1.358 64.584 63.200 0.043 0.000 1.082 265 S HN 2.589 nan 8.310 nan 0.000 0.456 266 G N 0.619 109.478 108.800 0.098 0.000 2.312 266 G HA2 0.448 4.409 3.960 0.000 0.000 0.322 266 G HA3 0.448 4.409 3.960 0.000 0.000 0.322 266 G C -0.853 173.983 174.900 -0.108 0.000 1.645 266 G CA -0.259 44.809 45.100 -0.053 0.000 0.919 266 G HN 1.043 nan 8.290 nan 0.000 0.699 267 S N 0.306 115.825 115.700 -0.301 0.000 2.745 267 S HA 0.819 5.289 4.470 0.000 0.000 0.292 267 S C 2.020 176.433 174.600 -0.311 0.000 1.127 267 S CA 0.471 58.568 58.200 -0.173 0.000 1.007 267 S CB 1.233 64.363 63.200 -0.116 0.000 1.165 267 S HN 2.264 nan 8.310 nan 0.000 0.544 268 A N 1.142 123.910 122.820 -0.086 0.000 1.670 268 A HA -0.367 3.953 4.320 0.000 0.000 0.312 268 A C 1.974 179.539 177.584 -0.031 0.000 3.495 268 A CA 3.666 55.686 52.037 -0.027 0.000 0.917 268 A CB -2.201 16.772 19.000 -0.045 0.000 0.783 268 A HN 1.130 nan 8.150 nan 0.000 0.530 269 T N -5.221 109.215 114.554 -0.197 0.000 2.954 269 T HA 0.360 4.710 4.350 0.000 0.000 0.252 269 T C 0.160 174.731 174.700 -0.214 0.000 0.983 269 T CA 0.814 62.856 62.100 -0.097 0.000 0.941 269 T CB 0.066 68.904 68.868 -0.050 0.000 1.141 269 T HN 0.500 nan 8.240 nan 0.000 0.500 270 D N 0.375 120.467 120.400 -0.513 0.000 2.344 270 D HA 0.553 5.193 4.640 0.000 0.000 0.239 270 D C -1.381 174.497 176.300 -0.704 0.000 1.064 270 D CA -0.773 52.998 54.000 -0.382 0.000 0.829 270 D CB 0.741 41.424 40.800 -0.195 0.000 1.129 270 D HN 0.183 nan 8.370 nan 0.000 0.506 271 F N 1.081 121.089 119.950 0.097 0.000 2.577 271 F HA 0.605 5.132 4.527 0.000 0.000 0.318 271 F C 0.165 176.143 175.800 0.298 0.000 1.065 271 F CA -0.745 57.361 58.000 0.177 0.000 0.929 271 F CB 2.577 41.673 39.000 0.160 0.000 1.237 271 F HN 0.183 nan 8.300 nan 0.000 0.468 272 T N 0.674 115.497 114.554 0.448 0.000 3.109 272 T HA 0.512 4.862 4.350 0.000 0.000 0.311 272 T C -1.584 173.111 174.700 -0.009 0.000 1.011 272 T CA -0.623 61.615 62.100 0.231 0.000 1.026 272 T CB 1.278 70.189 68.868 0.070 0.000 1.047 272 T HN 0.551 nan 8.240 nan 0.000 0.448 273 L N 3.721 124.659 121.223 -0.475 0.000 2.255 273 L HA 0.682 5.022 4.340 0.000 0.000 0.289 273 L C 0.262 176.864 176.870 -0.447 0.000 1.046 273 L CA 0.099 54.510 54.840 -0.715 0.000 0.816 273 L CB 0.792 41.910 42.059 -1.568 0.000 1.197 273 L HN 0.989 nan 8.230 nan 0.000 0.427 274 T N 4.619 119.021 114.554 -0.254 0.000 2.771 274 T HA 0.631 4.981 4.350 0.000 0.000 0.281 274 T C -0.063 174.522 174.700 -0.191 0.000 0.982 274 T CA -0.575 61.401 62.100 -0.206 0.000 0.978 274 T CB 0.355 69.141 68.868 -0.136 0.000 0.930 274 T HN 0.492 nan 8.240 nan 0.000 0.447 275 I N 3.796 124.217 120.570 -0.249 0.000 2.359 275 I HA 0.287 4.457 4.170 0.000 0.000 0.294 275 I C 1.299 177.267 176.117 -0.247 0.000 0.987 275 I CA -0.766 60.337 61.300 -0.328 0.000 1.225 275 I CB 1.782 39.535 38.000 -0.412 0.000 1.366 275 I HN 0.720 nan 8.210 nan 0.000 0.466 276 S N 3.122 118.686 115.700 -0.226 0.000 2.315 276 S HA 0.068 4.538 4.470 0.000 0.000 0.211 276 S C 0.811 175.332 174.600 -0.133 0.000 1.029 276 S CA 0.774 58.884 58.200 -0.151 0.000 0.956 276 S CB 0.260 63.388 63.200 -0.120 0.000 0.918 276 S HN 0.668 nan 8.310 nan 0.000 0.470 277 S N 1.226 116.843 115.700 -0.138 0.000 2.594 277 S HA 0.495 4.965 4.470 0.000 0.000 0.322 277 S C -0.815 173.715 174.600 -0.118 0.000 1.085 277 S CA -0.472 57.671 58.200 -0.095 0.000 1.116 277 S CB 1.507 64.667 63.200 -0.068 0.000 0.979 277 S HN 0.390 nan 8.310 nan 0.000 0.465 278 V N 5.771 125.628 119.914 -0.094 0.000 2.498 278 V HA 0.517 4.637 4.120 0.000 0.000 0.279 278 V C -0.480 175.661 176.094 0.078 0.000 1.048 278 V CA -0.185 62.060 62.300 -0.090 0.000 0.967 278 V CB 1.150 32.878 31.823 -0.158 0.000 0.988 278 V HN 0.801 nan 8.190 nan 0.000 0.473 279 Q N 5.381 125.243 119.800 0.104 0.000 2.306 279 Q HA 0.571 4.912 4.340 0.000 0.000 0.269 279 Q C 1.274 177.491 176.000 0.362 0.000 1.053 279 Q CA -0.232 55.682 55.803 0.186 0.000 0.879 279 Q CB 1.297 30.084 28.738 0.083 0.000 1.344 279 Q HN 0.888 nan 8.270 nan 0.000 0.464 280 A N 0.868 123.817 122.820 0.214 0.000 2.082 280 A HA -0.319 4.001 4.320 0.000 0.000 0.224 280 A C 1.488 179.255 177.584 0.304 0.000 1.179 280 A CA 2.527 54.644 52.037 0.133 0.000 0.670 280 A CB -0.596 18.403 19.000 -0.001 0.000 0.817 280 A HN 0.793 nan 8.150 nan 0.000 0.475 281 E N -0.461 119.904 120.200 0.275 0.000 2.442 281 E HA 0.004 4.354 4.350 0.000 0.000 0.195 281 E C 0.267 177.025 176.600 0.263 0.000 1.030 281 E CA 0.526 57.067 56.400 0.235 0.000 0.869 281 E CB 0.012 29.807 29.700 0.158 0.000 0.857 281 E HN 0.570 nan 8.360 nan 0.000 0.505 282 D N 0.535 121.107 120.400 0.287 0.000 2.328 282 D HA -0.004 4.636 4.640 0.000 0.000 0.226 282 D C -0.449 175.892 176.300 0.069 0.000 1.066 282 D CA 0.157 54.291 54.000 0.223 0.000 0.861 282 D CB -0.092 40.792 40.800 0.139 0.000 0.912 282 D HN 0.121 nan 8.370 nan 0.000 0.521 283 F N 1.778 121.813 119.950 0.142 0.000 2.509 283 F HA 0.435 4.962 4.527 0.000 0.000 0.350 283 F C 0.870 176.724 175.800 0.089 0.000 1.220 283 F CA -0.448 57.626 58.000 0.123 0.000 1.151 283 F CB 0.223 39.269 39.000 0.076 0.000 1.379 283 F HN -0.152 nan 8.300 nan 0.000 0.610 284 A N 2.030 124.912 122.820 0.103 0.000 2.557 284 A HA 0.604 4.924 4.320 0.000 0.000 0.292 284 A C -1.340 176.212 177.584 -0.053 0.000 1.139 284 A CA -1.023 51.007 52.037 -0.011 0.000 0.665 284 A CB 0.711 19.632 19.000 -0.131 0.000 1.285 284 A HN 0.363 nan 8.150 nan 0.000 0.433 285 D N -0.776 119.560 120.400 -0.107 0.000 2.329 285 D HA 0.573 5.213 4.640 0.000 0.000 0.246 285 D C -1.389 174.767 176.300 -0.241 0.000 1.111 285 D CA 1.126 55.077 54.000 -0.081 0.000 0.941 285 D CB 0.494 41.255 40.800 -0.065 0.000 1.169 285 D HN 0.351 nan 8.370 nan 0.000 0.441 286 Y N -0.109 120.108 120.300 -0.138 0.000 2.386 286 Y HA 0.405 4.955 4.550 0.000 0.000 0.334 286 Y C -0.455 175.419 175.900 -0.044 0.000 1.002 286 Y CA -0.800 57.306 58.100 0.008 0.000 1.068 286 Y CB 1.527 40.020 38.460 0.055 0.000 1.203 286 Y HN 0.439 nan 8.280 nan 0.000 0.443 287 H N 0.572 119.947 119.070 0.508 0.000 2.834 287 H HA 0.805 5.361 4.556 0.000 0.000 0.369 287 H C -0.905 174.694 175.328 0.452 0.000 1.174 287 H CA -1.007 55.295 56.048 0.424 0.000 1.165 287 H CB 1.634 31.559 29.762 0.271 0.000 1.820 287 H HN 0.773 nan 8.280 nan 0.000 0.558 288 c N 0.219 118.972 118.600 0.255 0.000 2.698 288 c HA 0.979 5.549 4.570 0.000 0.000 0.309 288 c C 0.221 174.298 174.090 -0.022 0.000 1.186 288 c CA -0.679 55.478 56.329 -0.287 0.000 1.474 288 c CB 0.787 42.588 42.510 -1.182 0.000 2.020 288 c HN 1.020 nan 8.230 nan 0.000 0.474 289 G N 2.643 111.382 108.800 -0.101 0.000 2.638 289 G HA2 0.612 4.573 3.960 0.000 0.000 0.302 289 G HA3 0.612 4.573 3.960 0.000 0.000 0.302 289 G C -1.501 173.190 174.900 -0.348 0.000 1.365 289 G CA -0.216 44.676 45.100 -0.345 0.000 0.987 289 G HN 1.089 nan 8.290 nan 0.000 0.495 290 Q N -0.026 119.580 119.800 -0.323 0.000 2.256 290 Q HA 0.512 4.852 4.340 0.000 0.000 0.257 290 Q C -0.427 175.506 176.000 -0.112 0.000 0.936 290 Q CA -0.518 55.180 55.803 -0.175 0.000 0.903 290 Q CB 1.680 30.359 28.738 -0.098 0.000 1.263 290 Q HN 0.605 nan 8.270 nan 0.000 0.440 291 T N 0.809 115.357 114.554 -0.009 0.000 3.415 291 T HA 0.153 4.503 4.350 0.000 0.000 0.282 291 T C 0.386 175.103 174.700 0.028 0.000 1.007 291 T CA -0.379 61.694 62.100 -0.045 0.000 0.958 291 T CB -0.472 68.227 68.868 -0.282 0.000 1.171 291 T HN 0.620 nan 8.240 nan 0.000 0.500 292 Y N 1.566 121.801 120.300 -0.108 0.000 2.301 292 Y HA 0.433 4.983 4.550 0.000 0.000 0.295 292 Y C 0.611 176.396 175.900 -0.192 0.000 1.126 292 Y CA 0.170 58.086 58.100 -0.306 0.000 1.154 292 Y CB 0.323 38.702 38.460 -0.136 0.000 1.075 292 Y HN 0.359 nan 8.280 nan 0.000 0.534 293 N N -0.763 117.943 118.700 0.009 0.000 2.380 293 N HA 0.157 4.897 4.740 0.000 0.000 0.290 293 N C -1.693 173.647 175.510 -0.283 0.000 1.236 293 N CA -0.612 52.360 53.050 -0.129 0.000 0.780 293 N CB 1.075 39.616 38.487 0.091 0.000 1.438 293 N HN 0.176 nan 8.380 nan 0.000 0.491 294 H N 1.100 119.981 119.070 -0.316 0.000 2.489 294 H HA 0.313 4.869 4.556 0.000 0.000 0.322 294 H C -1.738 173.461 175.328 -0.216 0.000 1.091 294 H CA -1.035 54.765 56.048 -0.412 0.000 1.291 294 H CB 1.644 31.166 29.762 -0.400 0.000 1.436 294 H HN 0.498 nan 8.280 nan 0.000 0.480 295 P HA 0.063 nan 4.420 nan 0.000 0.276 295 P C -0.844 176.288 177.300 -0.280 0.000 1.252 295 P CA -0.443 62.537 63.100 -0.200 0.000 0.802 295 P CB 0.850 32.509 31.700 -0.069 0.000 1.035 296 Y N 0.408 120.575 120.300 -0.222 0.000 2.480 296 Y HA 0.257 4.807 4.550 0.000 0.000 0.341 296 Y C 1.449 177.198 175.900 -0.251 0.000 1.031 296 Y CA -0.033 57.892 58.100 -0.291 0.000 1.295 296 Y CB -0.305 37.963 38.460 -0.319 0.000 1.162 296 Y HN 0.289 nan 8.280 nan 0.000 0.523 297 T N 0.394 114.871 114.554 -0.128 0.000 2.940 297 T HA 0.781 5.131 4.350 0.000 0.000 0.288 297 T C -0.464 174.043 174.700 -0.320 0.000 1.033 297 T CA -0.648 61.382 62.100 -0.117 0.000 1.033 297 T CB 1.474 70.320 68.868 -0.036 0.000 1.079 297 T HN 0.246 nan 8.240 nan 0.000 0.496 298 F N -0.393 119.534 119.950 -0.038 0.000 2.780 298 F HA 0.825 5.352 4.527 0.000 0.000 0.394 298 F C 1.145 176.945 175.800 0.000 0.000 1.244 298 F CA -0.595 57.376 58.000 -0.049 0.000 1.133 298 F CB 1.140 40.073 39.000 -0.112 0.000 1.528 298 F HN 0.992 nan 8.300 nan 0.000 0.496 299 G N -0.988 107.992 108.800 0.301 0.000 3.108 299 G HA2 0.442 4.402 3.960 0.000 0.000 0.268 299 G HA3 0.442 4.402 3.960 0.000 0.000 0.268 299 G C 0.592 175.636 174.900 0.240 0.000 1.361 299 G CA -0.283 44.942 45.100 0.208 0.000 1.047 299 G HN 0.827 nan 8.290 nan 0.000 0.540 300 G N -1.046 107.858 108.800 0.173 0.000 2.418 300 G HA2 0.400 4.360 3.960 0.000 0.000 0.217 300 G HA3 0.400 4.360 3.960 0.000 0.000 0.217 300 G C 1.088 176.079 174.900 0.152 0.000 1.158 300 G CA 1.187 46.377 45.100 0.149 0.000 0.771 300 G HN 2.161 nan 8.290 nan 0.000 0.545 301 G N -1.289 107.588 108.800 0.128 0.000 3.322 301 G HA2 0.084 4.045 3.960 0.000 0.000 0.686 301 G HA3 0.084 4.045 3.960 0.000 0.000 0.686 301 G C -0.255 174.645 174.900 -0.001 0.000 1.015 301 G CA -0.243 44.825 45.100 -0.053 0.000 0.826 301 G HN 0.520 nan 8.290 nan 0.000 0.538 302 T N 2.215 116.810 114.554 0.069 0.000 2.882 302 T HA 0.576 4.926 4.350 0.000 0.000 0.287 302 T C 0.559 175.308 174.700 0.083 0.000 1.014 302 T CA 0.063 62.209 62.100 0.078 0.000 1.049 302 T CB 1.371 70.280 68.868 0.070 0.000 1.001 302 T HN 0.678 nan 8.240 nan 0.000 0.525 303 K N 2.496 122.940 120.400 0.072 0.000 2.545 303 K HA 0.450 4.770 4.320 0.000 0.000 0.252 303 K C -1.158 175.492 176.600 0.083 0.000 0.948 303 K CA -0.523 55.818 56.287 0.089 0.000 0.827 303 K CB 0.759 33.297 32.500 0.064 0.000 1.128 303 K HN 0.483 nan 8.250 nan 0.000 0.429 304 L N 3.862 125.145 121.223 0.100 0.000 2.292 304 L HA 0.365 4.705 4.340 0.000 0.000 0.284 304 L C -0.043 176.902 176.870 0.125 0.000 1.065 304 L CA -0.215 54.627 54.840 0.002 0.000 0.806 304 L CB 1.298 43.245 42.059 -0.188 0.000 1.175 304 L HN 0.670 nan 8.230 nan 0.000 0.431 305 E N 3.031 123.373 120.200 0.237 0.000 2.336 305 E HA 0.542 4.892 4.350 0.000 0.000 0.267 305 E C -0.713 176.240 176.600 0.588 0.000 0.906 305 E CA -0.824 55.825 56.400 0.414 0.000 0.781 305 E CB 2.723 32.541 29.700 0.198 0.000 1.261 305 E HN 0.399 nan 8.360 nan 0.000 0.436 306 I N -0.609 120.110 120.570 0.248 0.000 3.783 306 I HA 0.345 4.515 4.170 0.000 0.000 0.272 306 I C -0.227 175.884 176.117 -0.011 0.000 1.329 306 I CA -0.992 60.238 61.300 -0.117 0.000 0.887 306 I CB 0.220 37.897 38.000 -0.538 0.000 1.596 306 I HN 0.352 nan 8.210 nan 0.000 0.712 307 K N 0.664 121.026 120.400 -0.063 0.000 5.707 307 K HA -0.036 4.284 4.320 0.000 0.000 0.660 307 K C -0.643 175.963 176.600 0.009 0.000 1.386 307 K CA 0.670 56.942 56.287 -0.024 0.000 1.556 307 K CB -0.986 31.509 32.500 -0.009 0.000 1.957 307 K HN 0.984 nan 8.250 nan 0.000 0.357 308 R N 0.000 120.503 120.500 0.005 0.000 2.786 308 R HA 0.000 4.340 4.340 0.000 0.000 0.208 308 R CA 0.000 nan 56.100 nan 0.000 0.921 308 R CB 0.000 nan 30.300 nan 0.000 0.687 308 R HN 0.000 nan 8.270 nan 0.000 0.535