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 1rfk_1_B DATA FIRST_RESID 201 DATA SEQUENCE ATYKVTLINE AEGLNKTIEV PDDQYILDAA EEAGIDLPYS CRAGACSTCA DATA SEQUENCE GKLISGTVDQ SDQSFLDDDQ IEAGYVLTCV AYPTSDCVIE THKEEEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.312 177.584 -0.454 0.000 1.274 201 A CA 0.000 51.816 52.037 -0.368 0.000 0.836 201 A CB 0.000 18.687 19.000 -0.522 0.000 0.831 202 T N 1.497 115.753 114.554 -0.496 0.000 2.824 202 T HA 0.660 5.010 4.350 -0.000 0.000 0.282 202 T C -1.191 173.243 174.700 -0.444 0.000 0.993 202 T CA 0.041 61.924 62.100 -0.362 0.000 0.967 202 T CB 0.589 69.359 68.868 -0.162 0.000 0.960 202 T HN 0.408 nan 8.240 nan 0.000 0.441 203 Y N 1.370 121.679 120.300 0.016 0.000 2.468 203 Y HA 0.440 4.990 4.550 -0.001 0.000 0.342 203 Y C 0.678 176.590 175.900 0.020 0.000 1.021 203 Y CA -1.501 56.610 58.100 0.019 0.000 1.079 203 Y CB 1.353 39.829 38.460 0.027 0.000 1.226 203 Y HN 0.181 nan 8.280 nan 0.000 0.460 204 K N 2.532 123.050 120.400 0.196 0.000 2.322 204 K HA 0.323 4.643 4.320 -0.000 0.000 0.283 204 K C -0.998 175.666 176.600 0.106 0.000 1.042 204 K CA -0.234 56.122 56.287 0.115 0.000 0.958 204 K CB 1.153 33.703 32.500 0.083 0.000 0.984 204 K HN 0.366 nan 8.250 nan 0.000 0.473 205 V N 3.227 123.190 119.914 0.082 0.000 2.407 205 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 205 V C -0.123 175.999 176.094 0.047 0.000 1.018 205 V CA -0.811 61.527 62.300 0.063 0.000 0.842 205 V CB 1.796 33.660 31.823 0.069 0.000 0.996 205 V HN 0.673 nan 8.190 nan 0.000 0.426 206 T N 6.861 121.437 114.554 0.038 0.000 2.771 206 T HA 0.598 4.948 4.350 -0.000 0.000 0.291 206 T C -0.201 174.518 174.700 0.032 0.000 0.954 206 T CA -0.164 61.955 62.100 0.033 0.000 1.045 206 T CB 0.586 69.470 68.868 0.026 0.000 0.917 206 T HN 0.351 nan 8.240 nan 0.000 0.484 207 L N 4.859 126.104 121.223 0.037 0.000 2.287 207 L HA 0.604 4.944 4.340 -0.000 0.000 0.287 207 L C -0.387 176.510 176.870 0.046 0.000 1.022 207 L CA -0.642 54.224 54.840 0.043 0.000 0.814 207 L CB 0.950 43.038 42.059 0.049 0.000 1.217 207 L HN 0.502 nan 8.230 nan 0.000 0.420 208 I N 3.657 124.256 120.570 0.048 0.000 2.498 208 I HA 0.368 4.537 4.170 -0.000 0.000 0.290 208 I C -0.550 175.602 176.117 0.058 0.000 1.032 208 I CA -0.429 60.898 61.300 0.044 0.000 1.073 208 I CB 2.127 40.145 38.000 0.030 0.000 1.251 208 I HN 0.508 nan 8.210 nan 0.000 0.426 209 N N 5.555 124.284 118.700 0.049 0.000 2.640 209 N HA 0.095 4.834 4.740 -0.000 0.000 0.262 209 N C 0.796 176.312 175.510 0.010 0.000 1.174 209 N CA -0.347 52.725 53.050 0.037 0.000 0.791 209 N CB 1.070 39.578 38.487 0.034 0.000 1.279 209 N HN 0.615 nan 8.380 nan 0.000 0.535 210 E N 1.876 122.083 120.200 0.011 0.000 2.070 210 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 210 E C 1.261 177.857 176.600 -0.005 0.000 1.004 210 E CA 1.592 57.995 56.400 0.004 0.000 0.805 210 E CB -0.489 29.215 29.700 0.007 0.000 0.744 210 E HN 0.483 nan 8.360 nan 0.000 0.451 211 A N 1.268 124.083 122.820 -0.010 0.000 2.070 211 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 211 A C 1.688 179.252 177.584 -0.033 0.000 1.159 211 A CA 1.272 53.298 52.037 -0.018 0.000 0.656 211 A CB -0.073 18.916 19.000 -0.019 0.000 0.800 211 A HN 0.113 nan 8.150 nan 0.000 0.453 212 E N -1.405 118.768 120.200 -0.045 0.000 2.548 212 E HA 0.257 4.607 4.350 -0.000 0.000 0.206 212 E C 0.929 177.509 176.600 -0.034 0.000 1.005 212 E CA 0.460 56.825 56.400 -0.058 0.000 0.951 212 E CB -0.058 29.573 29.700 -0.116 0.000 1.035 212 E HN 0.703 nan 8.360 nan 0.000 0.470 213 G N 2.012 110.802 108.800 -0.018 0.000 2.176 213 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 213 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 213 G C -0.060 174.841 174.900 0.001 0.000 1.024 213 G CA 0.594 45.690 45.100 -0.007 0.000 0.755 213 G HN 0.255 nan 8.290 nan 0.000 0.507 214 L N 0.203 121.430 121.223 0.006 0.000 2.272 214 L HA 0.776 5.116 4.340 -0.000 0.000 0.289 214 L C -0.153 176.732 176.870 0.025 0.000 1.032 214 L CA -0.854 53.998 54.840 0.021 0.000 0.810 214 L CB 1.277 43.358 42.059 0.037 0.000 1.205 214 L HN 0.233 nan 8.230 nan 0.000 0.422 215 N N 3.622 122.336 118.700 0.024 0.000 2.621 215 N HA 0.426 5.166 4.740 -0.000 0.000 0.271 215 N C -1.584 173.941 175.510 0.025 0.000 1.181 215 N CA -0.595 52.469 53.050 0.024 0.000 0.805 215 N CB 0.589 39.087 38.487 0.018 0.000 1.351 215 N HN 0.612 nan 8.380 nan 0.000 0.539 216 K N 1.286 121.704 120.400 0.030 0.000 2.464 216 K HA 0.505 4.825 4.320 -0.000 0.000 0.253 216 K C -1.602 175.016 176.600 0.031 0.000 0.933 216 K CA -0.380 55.924 56.287 0.029 0.000 0.801 216 K CB 1.896 34.414 32.500 0.031 0.000 1.271 216 K HN 0.128 nan 8.250 nan 0.000 0.430 217 T N 4.808 119.379 114.554 0.029 0.000 2.770 217 T HA 0.550 4.900 4.350 -0.000 0.000 0.283 217 T C -0.321 174.399 174.700 0.033 0.000 0.988 217 T CA -0.662 61.457 62.100 0.032 0.000 0.957 217 T CB 0.033 68.919 68.868 0.030 0.000 0.930 217 T HN 0.599 nan 8.240 nan 0.000 0.443 218 I N -0.349 120.244 120.570 0.038 0.000 2.957 218 I HA 0.722 4.892 4.170 -0.000 0.000 0.310 218 I C -0.611 175.533 176.117 0.045 0.000 1.063 218 I CA -1.248 60.074 61.300 0.037 0.000 1.033 218 I CB 2.185 40.207 38.000 0.037 0.000 1.230 218 I HN 0.363 nan 8.210 nan 0.000 0.447 219 E N 2.674 122.896 120.200 0.038 0.000 2.156 219 E HA 0.525 4.875 4.350 -0.000 0.000 0.279 219 E C -1.308 175.318 176.600 0.044 0.000 0.965 219 E CA -0.799 55.624 56.400 0.039 0.000 0.789 219 E CB 2.475 32.185 29.700 0.016 0.000 1.098 219 E HN 0.418 nan 8.360 nan 0.000 0.397 220 V N 5.226 125.181 119.914 0.069 0.000 2.376 220 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 220 V C -2.299 173.841 176.094 0.077 0.000 1.015 220 V CA -2.302 60.049 62.300 0.084 0.000 0.834 220 V CB 1.299 33.195 31.823 0.122 0.000 1.001 220 V HN 0.569 nan 8.190 nan 0.000 0.428 221 P HA 0.041 nan 4.420 nan 0.000 0.266 221 P C 0.255 177.587 177.300 0.055 0.000 1.193 221 P CA 0.032 63.130 63.100 -0.004 0.000 0.770 221 P CB 0.531 32.223 31.700 -0.013 0.000 0.836 222 D N 0.747 121.157 120.400 0.016 0.000 2.378 222 D HA -0.144 4.496 4.640 -0.000 0.000 0.227 222 D C 0.516 176.790 176.300 -0.043 0.000 1.012 222 D CA 0.744 54.806 54.000 0.104 0.000 0.905 222 D CB -0.671 40.203 40.800 0.123 0.000 0.895 222 D HN 0.364 nan 8.370 nan 0.000 0.532 223 D N -0.914 119.438 120.400 -0.080 0.000 2.402 223 D HA 0.028 4.668 4.640 -0.000 0.000 0.216 223 D C 0.016 176.308 176.300 -0.012 0.000 1.128 223 D CA -0.338 53.538 54.000 -0.206 0.000 0.833 223 D CB -0.197 40.499 40.800 -0.173 0.000 0.971 223 D HN 0.298 nan 8.370 nan 0.000 0.503 224 Q N 0.029 119.914 119.800 0.143 0.000 2.365 224 Q HA 0.303 4.642 4.340 -0.000 0.000 0.269 224 Q C -1.304 174.796 176.000 0.167 0.000 1.061 224 Q CA -0.846 55.019 55.803 0.104 0.000 0.816 224 Q CB 1.497 30.272 28.738 0.061 0.000 1.325 224 Q HN -0.063 nan 8.270 nan 0.000 0.446 225 Y N 2.603 122.932 120.300 0.049 0.000 2.397 225 Y HA 0.056 4.606 4.550 -0.000 0.000 0.335 225 Y C 1.320 177.193 175.900 -0.044 0.000 1.213 225 Y CA -0.038 57.986 58.100 -0.127 0.000 1.391 225 Y CB 0.444 38.777 38.460 -0.212 0.000 1.293 225 Y HN 0.684 nan 8.280 nan 0.000 0.557 226 I N 1.414 122.065 120.570 0.135 0.000 2.208 226 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 226 I C 2.189 178.331 176.117 0.043 0.000 1.097 226 I CA 1.182 62.529 61.300 0.078 0.000 1.363 226 I CB -0.215 37.817 38.000 0.054 0.000 1.051 226 I HN 0.617 nan 8.210 nan 0.000 0.413 227 L N 0.679 121.907 121.223 0.009 0.000 2.042 227 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 227 L C 1.978 178.835 176.870 -0.022 0.000 1.076 227 L CA 2.028 56.850 54.840 -0.029 0.000 0.749 227 L CB -0.742 41.262 42.059 -0.091 0.000 0.893 227 L HN 0.199 nan 8.230 nan 0.000 0.432 228 D N -0.220 120.189 120.400 0.015 0.000 2.144 228 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 228 D C 2.160 178.470 176.300 0.017 0.000 0.978 228 D CA 1.442 55.447 54.000 0.009 0.000 0.833 228 D CB -0.059 40.772 40.800 0.052 0.000 0.961 228 D HN 0.523 nan 8.370 nan 0.000 0.470 229 A N 1.221 124.064 122.820 0.038 0.000 1.898 229 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 229 A C 2.341 179.941 177.584 0.028 0.000 1.181 229 A CA 1.983 54.042 52.037 0.036 0.000 0.620 229 A CB -0.617 18.415 19.000 0.053 0.000 0.819 229 A HN 0.223 nan 8.150 nan 0.000 0.442 230 A N -0.075 122.760 122.820 0.026 0.000 1.908 230 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 230 A C 1.927 179.523 177.584 0.021 0.000 1.181 230 A CA 1.774 53.826 52.037 0.025 0.000 0.627 230 A CB -0.578 18.436 19.000 0.023 0.000 0.818 230 A HN 0.640 nan 8.150 nan 0.000 0.445 231 E N -0.318 119.886 120.200 0.008 0.000 2.051 231 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 231 E C 1.984 178.589 176.600 0.009 0.000 0.991 231 E CA 1.328 57.731 56.400 0.005 0.000 0.799 231 E CB -0.222 29.463 29.700 -0.025 0.000 0.748 231 E HN 0.722 nan 8.360 nan 0.000 0.449 232 E N 0.258 120.462 120.200 0.007 0.000 2.209 232 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 232 E C 1.667 178.275 176.600 0.013 0.000 0.993 232 E CA 0.862 57.267 56.400 0.009 0.000 0.819 232 E CB -0.055 29.650 29.700 0.009 0.000 0.745 232 E HN 0.185 nan 8.360 nan 0.000 0.477 233 A N 0.129 122.960 122.820 0.018 0.000 2.251 233 A HA 0.307 4.627 4.320 -0.000 0.000 0.209 233 A C 1.623 179.220 177.584 0.022 0.000 1.187 233 A CA 0.693 52.743 52.037 0.020 0.000 0.823 233 A CB -0.097 18.917 19.000 0.024 0.000 0.846 233 A HN 0.310 nan 8.150 nan 0.000 0.486 234 G N -0.863 107.951 108.800 0.023 0.000 2.141 234 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 234 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 234 G C 0.007 174.927 174.900 0.034 0.000 0.982 234 G CA 0.247 45.363 45.100 0.027 0.000 0.662 234 G HN 0.489 nan 8.290 nan 0.000 0.527 235 I N 1.873 122.466 120.570 0.038 0.000 2.321 235 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 235 I C -0.543 175.610 176.117 0.060 0.000 0.998 235 I CA -0.758 60.572 61.300 0.050 0.000 1.227 235 I CB 1.129 39.159 38.000 0.050 0.000 1.368 235 I HN -0.035 nan 8.210 nan 0.000 0.466 236 D N 8.660 129.105 120.400 0.076 0.000 2.339 236 D HA 0.376 5.016 4.640 -0.000 0.000 0.241 236 D C -0.259 176.106 176.300 0.108 0.000 1.183 236 D CA -0.004 54.054 54.000 0.095 0.000 0.859 236 D CB 1.549 42.404 40.800 0.091 0.000 1.067 236 D HN 0.300 nan 8.370 nan 0.000 0.484 237 L N 3.431 124.706 121.223 0.087 0.000 2.330 237 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 237 L C -2.074 174.821 176.870 0.042 0.000 1.013 237 L CA -2.001 52.840 54.840 0.002 0.000 0.816 237 L CB 1.675 43.715 42.059 -0.032 0.000 1.287 237 L HN 0.087 nan 8.230 nan 0.000 0.435 238 P HA 0.205 nan 4.420 nan 0.000 0.271 238 P C -1.616 175.710 177.300 0.043 0.000 1.218 238 P CA 0.149 63.203 63.100 -0.078 0.000 0.780 238 P CB 0.565 32.172 31.700 -0.154 0.000 0.901 239 Y N -2.089 118.156 120.300 -0.093 0.000 2.689 239 Y HA 0.618 5.168 4.550 -0.000 0.000 0.333 239 Y C 0.123 175.970 175.900 -0.088 0.000 1.208 239 Y CA -0.825 57.215 58.100 -0.100 0.000 1.055 239 Y CB 0.415 38.821 38.460 -0.089 0.000 1.304 239 Y HN 0.361 nan 8.280 nan 0.000 0.455 240 S N -0.318 115.404 115.700 0.037 0.000 4.640 240 S HA -0.005 4.465 4.470 -0.000 0.000 0.157 240 S C 1.572 176.217 174.600 0.076 0.000 0.963 240 S CA 0.655 58.842 58.200 -0.021 0.000 1.235 240 S CB -0.582 62.561 63.200 -0.095 0.000 1.848 240 S HN 1.322 nan 8.310 nan 0.000 0.751 241 C N 2.900 122.201 119.300 0.002 0.000 2.450 241 C HA 0.473 4.933 4.460 -0.000 0.000 0.279 241 C C 1.449 176.435 174.990 -0.008 0.000 1.335 241 C CA 0.783 59.794 59.018 -0.012 0.000 1.749 241 C CB -1.714 25.993 27.740 -0.056 0.000 1.963 241 C HN 0.794 nan 8.230 nan 0.000 0.501 242 R N -0.249 120.240 120.500 -0.019 0.000 3.758 242 R HA -0.210 4.130 4.340 -0.000 0.000 0.299 242 R C 0.643 176.865 176.300 -0.130 0.000 1.182 242 R CA 0.660 56.708 56.100 -0.087 0.000 0.809 242 R CB -2.064 28.181 30.300 -0.092 0.000 1.249 242 R HN 0.856 nan 8.270 nan 0.000 0.497 243 A N -0.823 121.928 122.820 -0.115 0.000 2.628 243 A HA 0.522 4.842 4.320 -0.000 0.000 0.267 243 A C 1.288 178.807 177.584 -0.107 0.000 1.159 243 A CA 0.764 52.737 52.037 -0.106 0.000 0.972 243 A CB 0.933 19.902 19.000 -0.051 0.000 1.211 243 A HN 0.817 nan 8.150 nan 0.000 0.576 244 G N -1.304 107.419 108.800 -0.128 0.000 2.143 244 G HA2 0.031 3.991 3.960 -0.000 0.000 0.249 244 G HA3 0.031 3.991 3.960 -0.000 0.000 0.249 244 G C 0.761 175.649 174.900 -0.020 0.000 0.981 244 G CA 0.507 45.553 45.100 -0.090 0.000 0.665 244 G HN 1.683 nan 8.290 nan 0.000 0.528 245 A N -0.959 121.834 122.820 -0.045 0.000 2.535 245 A HA 0.673 4.993 4.320 -0.000 0.000 0.273 245 A C 1.192 178.698 177.584 -0.130 0.000 1.267 245 A CA 1.302 53.350 52.037 0.019 0.000 0.940 245 A CB -0.471 18.543 19.000 0.023 0.000 1.101 245 A HN 1.985 nan 8.150 nan 0.000 0.521 246 C N -3.016 116.009 119.300 -0.459 0.000 3.321 246 C HA 0.794 5.254 4.460 -0.000 0.000 0.363 246 C C 1.306 175.545 174.990 -1.251 0.000 1.705 246 C CA 0.321 58.768 59.018 -0.951 0.000 1.298 246 C CB 1.135 28.600 27.740 -0.458 0.000 2.086 246 C HN 0.555 nan 8.230 nan 0.000 0.438 247 S N -1.108 113.987 115.700 -1.009 0.000 2.539 247 S HA 0.098 4.567 4.470 -0.000 0.000 0.221 247 S C 0.916 175.352 174.600 -0.272 0.000 0.987 247 S CA 0.762 58.636 58.200 -0.544 0.000 0.929 247 S CB -0.597 62.418 63.200 -0.308 0.000 0.832 247 S HN 0.871 nan 8.310 nan 0.000 0.492 248 T N 2.110 116.515 114.554 -0.248 0.000 2.867 248 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 248 T C 1.825 176.454 174.700 -0.118 0.000 1.057 248 T CA 1.451 63.458 62.100 -0.155 0.000 1.136 248 T CB -0.657 68.125 68.868 -0.143 0.000 0.874 248 T HN 0.873 nan 8.240 nan 0.000 0.466 249 C N 1.671 120.906 119.300 -0.110 0.000 2.693 249 C HA 0.803 5.263 4.460 -0.000 0.000 0.286 249 C C 1.210 176.154 174.990 -0.076 0.000 1.277 249 C CA -1.807 57.161 59.018 -0.084 0.000 1.705 249 C CB -1.827 25.877 27.740 -0.060 0.000 1.879 249 C HN 0.418 nan 8.230 nan 0.000 0.607 250 A N 1.020 123.803 122.820 -0.063 0.000 2.498 250 A HA 0.575 4.895 4.320 -0.000 0.000 0.239 250 A C 0.692 178.300 177.584 0.040 0.000 1.068 250 A CA 0.942 52.980 52.037 0.002 0.000 0.766 250 A CB -0.254 18.750 19.000 0.005 0.000 1.003 250 A HN 1.100 nan 8.150 nan 0.000 0.497 251 G N 0.364 109.221 108.800 0.094 0.000 2.798 251 G HA2 0.598 4.558 3.960 -0.000 0.000 0.286 251 G HA3 0.598 4.558 3.960 -0.000 0.000 0.286 251 G C -1.049 173.943 174.900 0.154 0.000 1.389 251 G CA -0.660 44.501 45.100 0.102 0.000 0.894 251 G HN 0.796 nan 8.290 nan 0.000 0.488 252 K N 0.424 120.859 120.400 0.059 0.000 2.507 252 K HA 0.468 4.788 4.320 -0.000 0.000 0.252 252 K C -0.810 175.743 176.600 -0.077 0.000 0.943 252 K CA -0.666 55.571 56.287 -0.084 0.000 0.808 252 K CB 1.663 34.040 32.500 -0.204 0.000 1.142 252 K HN 0.345 nan 8.250 nan 0.000 0.426 253 L N 6.143 127.310 121.223 -0.093 0.000 2.418 253 L HA 0.067 4.406 4.340 -0.000 0.000 0.274 253 L C 1.143 177.968 176.870 -0.074 0.000 1.135 253 L CA -0.377 54.424 54.840 -0.064 0.000 0.870 253 L CB 0.541 42.567 42.059 -0.055 0.000 1.154 253 L HN 0.749 nan 8.230 nan 0.000 0.462 254 I N 1.003 121.544 120.570 -0.049 0.000 2.628 254 I HA 0.047 4.217 4.170 -0.000 0.000 0.255 254 I C 0.987 177.084 176.117 -0.035 0.000 1.119 254 I CA 1.030 62.306 61.300 -0.041 0.000 1.448 254 I CB 0.188 38.174 38.000 -0.024 0.000 1.133 254 I HN 0.559 nan 8.210 nan 0.000 0.438 255 S N -1.171 114.510 115.700 -0.030 0.000 2.550 255 S HA 0.623 5.093 4.470 -0.000 0.000 0.270 255 S C -0.383 174.197 174.600 -0.035 0.000 1.145 255 S CA 0.191 58.374 58.200 -0.029 0.000 0.852 255 S CB 1.556 64.745 63.200 -0.019 0.000 1.119 255 S HN 0.710 nan 8.310 nan 0.000 0.465 256 G N 1.440 110.215 108.800 -0.042 0.000 2.710 256 G HA2 0.183 4.143 3.960 -0.000 0.000 0.668 256 G HA3 0.183 4.143 3.960 -0.000 0.000 0.668 256 G C -0.387 174.474 174.900 -0.064 0.000 1.320 256 G CA -0.055 45.007 45.100 -0.063 0.000 0.860 256 G HN 1.899 nan 8.290 nan 0.000 0.538 257 T N -2.844 111.655 114.554 -0.091 0.000 2.900 257 T HA 0.915 5.265 4.350 -0.000 0.000 0.295 257 T C 0.069 174.727 174.700 -0.070 0.000 1.044 257 T CA 0.059 62.116 62.100 -0.070 0.000 0.995 257 T CB 1.811 70.638 68.868 -0.069 0.000 1.072 257 T HN 2.292 nan 8.240 nan 0.000 0.473 258 V N -1.120 118.782 119.914 -0.019 0.000 3.074 258 V HA 0.821 4.941 4.120 -0.000 0.000 0.314 258 V C -1.236 174.892 176.094 0.058 0.000 1.117 258 V CA -1.039 61.275 62.300 0.024 0.000 1.014 258 V CB 1.935 33.780 31.823 0.038 0.000 1.057 258 V HN 0.993 nan 8.190 nan 0.000 0.438 259 D N 2.481 122.957 120.400 0.126 0.000 2.443 259 D HA 0.355 4.995 4.640 -0.000 0.000 0.221 259 D C 0.253 176.660 176.300 0.177 0.000 1.097 259 D CA -0.152 53.949 54.000 0.168 0.000 0.865 259 D CB 1.157 42.101 40.800 0.241 0.000 1.034 259 D HN 0.825 nan 8.370 nan 0.000 0.511 260 Q N 1.789 121.650 119.800 0.102 0.000 2.182 260 Q HA 0.160 4.500 4.340 -0.000 0.000 0.305 260 Q C 0.420 176.457 176.000 0.062 0.000 0.880 260 Q CA -0.456 55.381 55.803 0.058 0.000 1.131 260 Q CB 0.295 29.044 28.738 0.017 0.000 1.237 260 Q HN 0.273 nan 8.270 nan 0.000 0.447 261 S N -0.656 115.103 115.700 0.099 0.000 2.500 261 S HA -0.129 4.341 4.470 -0.000 0.000 0.239 261 S C 0.900 175.542 174.600 0.071 0.000 0.989 261 S CA 1.012 59.261 58.200 0.082 0.000 0.951 261 S CB -0.035 63.221 63.200 0.093 0.000 0.759 261 S HN 0.346 nan 8.310 nan 0.000 0.523 262 D N 1.549 121.991 120.400 0.071 0.000 2.349 262 D HA 0.059 4.699 4.640 -0.000 0.000 0.215 262 D C 0.805 177.115 176.300 0.017 0.000 1.016 262 D CA 0.247 54.277 54.000 0.049 0.000 0.870 262 D CB -0.112 40.724 40.800 0.059 0.000 0.917 262 D HN 0.812 nan 8.370 nan 0.000 0.524 263 Q N 0.501 120.307 119.800 0.010 0.000 2.395 263 Q HA 0.117 4.457 4.340 -0.000 0.000 0.271 263 Q C 0.620 176.645 176.000 0.042 0.000 1.026 263 Q CA 0.275 56.087 55.803 0.014 0.000 0.900 263 Q CB 0.789 29.540 28.738 0.021 0.000 1.266 263 Q HN -0.090 nan 8.270 nan 0.000 0.430 264 S N 0.823 116.564 115.700 0.068 0.000 2.847 264 S HA 0.198 4.668 4.470 -0.000 0.000 0.254 264 S C 0.276 174.946 174.600 0.116 0.000 1.039 264 S CA -0.397 57.846 58.200 0.072 0.000 1.113 264 S CB -0.242 62.994 63.200 0.060 0.000 1.092 264 S HN 0.633 nan 8.310 nan 0.000 0.620 265 F N 2.153 122.089 119.950 -0.024 0.000 2.553 265 F HA 0.546 5.073 4.527 -0.000 0.000 0.282 265 F C 0.169 175.954 175.800 -0.026 0.000 1.089 265 F CA -0.354 57.630 58.000 -0.028 0.000 1.411 265 F CB 0.240 39.217 39.000 -0.037 0.000 1.125 265 F HN 0.042 nan 8.300 nan 0.000 0.610 266 L N 2.309 123.584 121.223 0.087 0.000 2.380 266 L HA 0.205 4.545 4.340 -0.000 0.000 0.273 266 L C -0.203 176.639 176.870 -0.047 0.000 1.138 266 L CA -0.800 54.044 54.840 0.006 0.000 0.832 266 L CB 0.258 42.375 42.059 0.096 0.000 1.124 266 L HN 0.207 nan 8.230 nan 0.000 0.454 267 D N 0.305 120.657 120.400 -0.079 0.000 2.423 267 D HA 0.052 4.692 4.640 -0.000 0.000 0.255 267 D C 0.380 176.675 176.300 -0.008 0.000 1.174 267 D CA -0.559 53.407 54.000 -0.057 0.000 1.008 267 D CB 0.684 41.433 40.800 -0.085 0.000 1.101 267 D HN 0.357 nan 8.370 nan 0.000 0.516 268 D N -0.655 119.741 120.400 -0.007 0.000 2.149 268 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 268 D C 1.205 177.518 176.300 0.023 0.000 0.990 268 D CA 1.044 55.049 54.000 0.009 0.000 0.839 268 D CB -0.104 40.697 40.800 0.002 0.000 0.948 268 D HN 0.411 nan 8.370 nan 0.000 0.460 269 D N 0.301 120.714 120.400 0.021 0.000 2.144 269 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 269 D C 2.086 178.436 176.300 0.083 0.000 0.978 269 D CA 0.705 54.728 54.000 0.038 0.000 0.833 269 D CB -0.101 40.715 40.800 0.028 0.000 0.961 269 D HN 0.360 nan 8.370 nan 0.000 0.470 270 Q N -0.092 119.768 119.800 0.100 0.000 2.079 270 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 270 Q C 2.272 178.412 176.000 0.233 0.000 0.974 270 Q CA 0.555 56.493 55.803 0.225 0.000 0.840 270 Q CB 0.188 29.001 28.738 0.125 0.000 0.898 270 Q HN 0.237 nan 8.270 nan 0.000 0.430 271 I N 1.329 121.973 120.570 0.123 0.000 2.163 271 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 271 I C 2.435 178.581 176.117 0.049 0.000 1.085 271 I CA 1.454 62.805 61.300 0.085 0.000 1.347 271 I CB -1.217 36.816 38.000 0.054 0.000 1.044 271 I HN 0.380 nan 8.210 nan 0.000 0.408 272 E N 1.547 121.771 120.200 0.039 0.000 2.110 272 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 272 E C 2.064 178.659 176.600 -0.008 0.000 0.988 272 E CA 1.484 57.892 56.400 0.013 0.000 0.804 272 E CB 0.114 29.823 29.700 0.015 0.000 0.745 272 E HN 0.410 nan 8.360 nan 0.000 0.458 273 A N 0.009 122.831 122.820 0.003 0.000 2.172 273 A HA 0.091 4.410 4.320 -0.000 0.000 0.216 273 A C 1.789 179.235 177.584 -0.230 0.000 1.154 273 A CA 1.516 53.507 52.037 -0.076 0.000 0.701 273 A CB -0.418 18.585 19.000 0.005 0.000 0.789 273 A HN 0.504 nan 8.150 nan 0.000 0.465 274 G N -3.177 105.521 108.800 -0.169 0.000 2.163 274 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.213 274 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.213 274 G C -0.074 174.700 174.900 -0.210 0.000 0.991 274 G CA -0.045 44.943 45.100 -0.185 0.000 0.653 274 G HN 0.352 nan 8.290 nan 0.000 0.518 275 Y N -0.142 120.167 120.300 0.015 0.000 2.397 275 Y HA 0.489 5.039 4.550 -0.001 0.000 0.335 275 Y C 0.883 176.792 175.900 0.016 0.000 1.213 275 Y CA -0.148 57.964 58.100 0.020 0.000 1.391 275 Y CB 1.304 39.784 38.460 0.034 0.000 1.293 275 Y HN 0.082 nan 8.280 nan 0.000 0.557 276 V N 4.315 124.337 119.914 0.180 0.000 2.841 276 V HA 0.310 4.430 4.120 -0.000 0.000 0.310 276 V C -0.628 175.505 176.094 0.065 0.000 1.090 276 V CA -1.205 61.149 62.300 0.090 0.000 0.930 276 V CB 2.176 34.025 31.823 0.042 0.000 1.014 276 V HN 0.509 nan 8.190 nan 0.000 0.425 277 L N 3.948 125.183 121.223 0.020 0.000 2.282 277 L HA 0.259 4.598 4.340 -0.000 0.000 0.287 277 L C 1.753 178.573 176.870 -0.085 0.000 1.075 277 L CA -0.191 54.627 54.840 -0.037 0.000 0.839 277 L CB 1.239 43.268 42.059 -0.050 0.000 1.219 277 L HN 0.969 nan 8.230 nan 0.000 0.434 278 T N -2.821 111.689 114.554 -0.073 0.000 2.881 278 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 278 T C 1.788 176.397 174.700 -0.152 0.000 1.068 278 T CA 1.191 63.243 62.100 -0.080 0.000 1.131 278 T CB -0.492 68.347 68.868 -0.049 0.000 0.871 278 T HN 0.841 nan 8.240 nan 0.000 0.479 279 C N 1.683 120.857 119.300 -0.210 0.000 2.432 279 C HA 0.317 4.777 4.460 -0.000 0.000 0.282 279 C C 2.013 176.556 174.990 -0.746 0.000 1.388 279 C CA -0.005 58.812 59.018 -0.336 0.000 1.777 279 C CB -1.628 25.956 27.740 -0.260 0.000 1.882 279 C HN 0.572 nan 8.230 nan 0.000 0.520 280 V N -2.055 117.437 119.914 -0.704 0.000 3.070 280 V HA 0.693 4.813 4.120 -0.000 0.000 0.345 280 V C 0.494 176.278 176.094 -0.517 0.000 1.403 280 V CA 0.254 61.916 62.300 -1.064 0.000 1.155 280 V CB -1.008 30.482 31.823 -0.555 0.000 1.140 280 V HN 0.571 nan 8.190 nan 0.000 0.505 281 A N 0.368 123.025 122.820 -0.273 0.000 2.258 281 A HA 0.825 5.145 4.320 -0.000 0.000 0.316 281 A C -1.007 176.591 177.584 0.023 0.000 1.279 281 A CA -0.425 51.573 52.037 -0.065 0.000 0.876 281 A CB 0.370 19.355 19.000 -0.026 0.000 1.170 281 A HN 0.411 nan 8.150 nan 0.000 0.520 282 Y N 3.642 124.073 120.300 0.219 0.000 2.308 282 Y HA 0.402 4.951 4.550 -0.000 0.000 0.329 282 Y C -1.826 174.128 175.900 0.090 0.000 1.111 282 Y CA -2.374 55.813 58.100 0.146 0.000 1.179 282 Y CB 0.868 39.386 38.460 0.096 0.000 1.201 282 Y HN 0.499 nan 8.280 nan 0.000 0.483 283 P HA 0.080 nan 4.420 nan 0.000 0.275 283 P C 0.148 177.464 177.300 0.026 0.000 1.227 283 P CA -0.235 62.928 63.100 0.104 0.000 0.781 283 P CB 1.355 33.147 31.700 0.154 0.000 0.906 284 T N -2.156 112.275 114.554 -0.205 0.000 3.084 284 T HA 0.291 4.641 4.350 -0.000 0.000 0.270 284 T C 0.515 174.767 174.700 -0.748 0.000 1.008 284 T CA -0.178 61.744 62.100 -0.297 0.000 0.900 284 T CB -0.362 68.456 68.868 -0.084 0.000 1.084 284 T HN 0.627 nan 8.240 nan 0.000 0.538 285 S N -0.193 114.866 115.700 -1.068 0.000 2.636 285 S HA 0.488 4.958 4.470 -0.000 0.000 0.268 285 S C -2.120 172.089 174.600 -0.652 0.000 1.159 285 S CA -0.956 56.670 58.200 -0.957 0.000 0.815 285 S CB 0.877 63.869 63.200 -0.347 0.000 1.130 285 S HN -0.007 nan 8.310 nan 0.000 0.471 286 D N 0.603 120.893 120.400 -0.183 0.000 2.455 286 D HA 0.448 5.088 4.640 -0.000 0.000 0.241 286 D C -0.405 175.869 176.300 -0.043 0.000 1.138 286 D CA 0.365 54.371 54.000 0.009 0.000 0.877 286 D CB 0.426 41.270 40.800 0.073 0.000 1.187 286 D HN 0.677 nan 8.370 nan 0.000 0.451 287 C N 1.423 120.718 119.300 -0.008 0.000 2.802 287 C HA 0.610 5.070 4.460 -0.000 0.000 0.307 287 C C -0.403 174.590 174.990 0.006 0.000 1.222 287 C CA -0.710 58.299 59.018 -0.014 0.000 1.580 287 C CB 1.956 29.688 27.740 -0.014 0.000 2.119 287 C HN 0.319 nan 8.230 nan 0.000 0.479 288 V N 3.264 123.177 119.914 -0.002 0.000 2.483 288 V HA 0.553 4.673 4.120 -0.000 0.000 0.297 288 V C -0.585 175.509 176.094 -0.000 0.000 1.027 288 V CA -0.174 62.129 62.300 0.004 0.000 0.855 288 V CB 1.367 33.191 31.823 0.002 0.000 0.995 288 V HN 0.713 nan 8.190 nan 0.000 0.424 289 I N 3.507 124.083 120.570 0.011 0.000 2.436 289 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 289 I C 0.007 176.139 176.117 0.025 0.000 1.010 289 I CA -0.540 60.767 61.300 0.012 0.000 1.098 289 I CB 2.323 40.333 38.000 0.016 0.000 1.266 289 I HN 0.583 nan 8.210 nan 0.000 0.434 290 E N 4.580 124.794 120.200 0.023 0.000 2.223 290 E HA 0.227 4.577 4.350 -0.000 0.000 0.282 290 E C -0.141 176.503 176.600 0.073 0.000 1.046 290 E CA -0.306 56.122 56.400 0.047 0.000 0.857 290 E CB 1.070 30.793 29.700 0.037 0.000 1.055 290 E HN 0.609 nan 8.360 nan 0.000 0.409 291 T N 0.177 114.794 114.554 0.105 0.000 2.862 291 T HA 0.235 4.585 4.350 -0.000 0.000 0.276 291 T C -0.024 174.793 174.700 0.196 0.000 0.974 291 T CA -0.757 61.407 62.100 0.108 0.000 0.966 291 T CB 0.429 69.378 68.868 0.136 0.000 1.072 291 T HN 0.720 nan 8.240 nan 0.000 0.538 292 H N -0.662 118.430 119.070 0.038 0.000 2.748 292 H HA -0.080 4.476 4.556 0.000 0.000 0.322 292 H C 0.283 175.636 175.328 0.041 0.000 1.208 292 H CA 0.454 56.520 56.048 0.029 0.000 1.151 292 H CB -1.215 28.559 29.762 0.021 0.000 1.505 292 H HN 0.439 nan 8.280 nan 0.000 0.429 293 K N 0.453 120.924 120.400 0.118 0.000 2.373 293 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 293 K C 1.742 178.370 176.600 0.046 0.000 1.025 293 K CA 0.466 56.831 56.287 0.131 0.000 1.115 293 K CB 0.571 33.219 32.500 0.246 0.000 0.858 293 K HN 0.611 nan 8.250 nan 0.000 0.525 294 E N 2.127 122.333 120.200 0.011 0.000 2.086 294 E HA -0.270 4.079 4.350 -0.000 0.000 0.205 294 E C 0.839 177.419 176.600 -0.034 0.000 1.027 294 E CA 2.093 58.472 56.400 -0.034 0.000 0.830 294 E CB 0.188 29.866 29.700 -0.037 0.000 0.751 294 E HN 0.243 nan 8.360 nan 0.000 0.456 295 E N 0.278 120.476 120.200 -0.004 0.000 2.265 295 E HA -0.164 4.185 4.350 -0.000 0.000 0.196 295 E C 1.640 178.233 176.600 -0.013 0.000 0.996 295 E CA 1.239 57.638 56.400 -0.002 0.000 0.832 295 E CB -0.007 29.703 29.700 0.016 0.000 0.756 295 E HN 0.411 nan 8.360 nan 0.000 0.491 296 E N -0.193 119.992 120.200 -0.025 0.000 2.481 296 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 296 E C 0.231 176.728 176.600 -0.172 0.000 1.047 296 E CA -0.097 56.279 56.400 -0.040 0.000 0.867 296 E CB 0.272 30.009 29.700 0.062 0.000 0.858 296 E HN 0.202 nan 8.360 nan 0.000 0.513 297 L N 0.000 121.103 121.223 -0.200 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 297 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 297 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502