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 3edr_1_B DATA FIRST_RESID 211 DATA SEQUENCE YKIPVEADFL FAYSTVPGYY SWRSPGRGSW FVQALCSILE EHGKDLEIMQ DATA SEQUENCE ILTRVNDRVA RHFESQSDDP HFHEKKQIPC VVSMLTKELY FSQ 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 211 Y HA 0.000 nan 4.550 nan 0.000 0.201 211 Y C 0.000 175.906 175.900 0.010 0.000 1.272 211 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 211 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 212 K N 2.050 122.552 120.400 0.170 0.000 2.120 212 K HA 0.637 4.966 4.320 0.015 0.000 0.245 212 K C -0.734 175.906 176.600 0.067 0.000 1.024 212 K CA -0.074 56.275 56.287 0.104 0.000 0.906 212 K CB 0.905 33.461 32.500 0.094 0.000 1.051 212 K HN 0.011 nan 8.250 nan 0.000 0.491 213 I N 1.297 121.904 120.570 0.061 0.000 2.692 213 I HA 0.218 4.397 4.170 0.015 0.000 0.293 213 I C -2.366 173.785 176.117 0.057 0.000 1.200 213 I CA -2.253 59.079 61.300 0.053 0.000 1.036 213 I CB 2.144 40.175 38.000 0.050 0.000 1.258 213 I HN 0.422 nan 8.210 nan 0.000 0.421 214 P HA 0.063 nan 4.420 nan 0.000 0.271 214 P C 0.843 178.192 177.300 0.081 0.000 1.216 214 P CA -0.489 62.647 63.100 0.061 0.000 0.776 214 P CB 0.792 32.526 31.700 0.057 0.000 0.881 215 V N -0.062 119.898 119.914 0.077 0.000 2.759 215 V HA -0.116 4.013 4.120 0.015 0.000 0.256 215 V C 1.186 177.369 176.094 0.147 0.000 1.080 215 V CA 1.490 63.851 62.300 0.102 0.000 1.101 215 V CB -0.760 31.106 31.823 0.073 0.000 0.698 215 V HN 0.383 nan 8.190 nan 0.000 0.477 216 E N 1.101 121.361 120.200 0.100 0.000 2.479 216 E HA 0.396 4.755 4.350 0.015 0.000 0.193 216 E C 1.165 177.895 176.600 0.217 0.000 1.049 216 E CA 0.633 57.072 56.400 0.065 0.000 0.870 216 E CB 0.394 30.084 29.700 -0.017 0.000 0.944 216 E HN 0.784 nan 8.360 nan 0.000 0.492 217 A N 1.448 124.399 122.820 0.218 0.000 2.366 217 A HA 0.118 4.447 4.320 0.015 0.000 0.249 217 A C 0.338 178.068 177.584 0.243 0.000 1.084 217 A CA -0.009 52.147 52.037 0.198 0.000 0.794 217 A CB 0.193 19.260 19.000 0.112 0.000 1.034 217 A HN 0.235 nan 8.150 nan 0.000 0.491 218 D N -1.710 118.771 120.400 0.136 0.000 2.945 218 D HA -0.157 4.492 4.640 0.015 0.000 0.225 218 D C -0.779 175.485 176.300 -0.060 0.000 1.158 218 D CA 1.341 55.354 54.000 0.022 0.000 0.805 218 D CB -1.576 39.196 40.800 -0.046 0.000 1.098 218 D HN 0.371 nan 8.370 nan 0.000 0.426 219 F N 0.203 120.114 119.950 -0.065 0.000 2.458 219 F HA 0.627 5.162 4.527 0.014 0.000 0.330 219 F C 0.582 176.243 175.800 -0.232 0.000 1.082 219 F CA -0.748 57.143 58.000 -0.181 0.000 0.995 219 F CB 1.669 40.589 39.000 -0.132 0.000 1.170 219 F HN -0.107 nan 8.300 nan 0.000 0.478 220 L N 3.722 124.797 121.223 -0.248 0.000 2.438 220 L HA 0.563 4.912 4.340 0.015 0.000 0.270 220 L C -1.889 174.735 176.870 -0.410 0.000 0.972 220 L CA -0.438 54.288 54.840 -0.190 0.000 0.831 220 L CB 1.143 43.146 42.059 -0.094 0.000 1.273 220 L HN 0.439 nan 8.230 nan 0.000 0.405 221 F N 3.926 123.913 119.950 0.062 0.000 2.444 221 F HA 0.660 5.196 4.527 0.014 0.000 0.342 221 F C 0.433 176.203 175.800 -0.049 0.000 1.121 221 F CA -0.536 57.427 58.000 -0.061 0.000 0.997 221 F CB 2.093 41.043 39.000 -0.085 0.000 1.130 221 F HN 0.477 nan 8.300 nan 0.000 0.454 222 A N 4.423 127.272 122.820 0.048 0.000 2.399 222 A HA 0.613 4.941 4.320 0.015 0.000 0.327 222 A C -1.401 176.151 177.584 -0.052 0.000 1.367 222 A CA -0.447 51.662 52.037 0.119 0.000 0.842 222 A CB -0.360 18.793 19.000 0.256 0.000 1.142 222 A HN 0.680 nan 8.150 nan 0.000 0.495 223 Y N 1.040 121.290 120.300 -0.084 0.000 2.307 223 Y HA 0.252 4.810 4.550 0.014 0.000 0.324 223 Y C 1.851 177.302 175.900 -0.749 0.000 1.238 223 Y CA 0.595 58.525 58.100 -0.284 0.000 1.280 223 Y CB 1.467 39.830 38.460 -0.161 0.000 1.248 223 Y HN 0.742 nan 8.280 nan 0.000 0.508 224 S N -1.062 114.201 115.700 -0.728 0.000 2.522 224 S HA 0.055 4.533 4.470 0.015 0.000 0.227 224 S C 0.574 174.964 174.600 -0.350 0.000 0.986 224 S CA 0.686 58.286 58.200 -1.001 0.000 0.929 224 S CB -0.031 62.864 63.200 -0.509 0.000 0.769 224 S HN 0.695 nan 8.310 nan 0.000 0.529 225 T N 0.725 115.165 114.554 -0.189 0.000 2.802 225 T HA 0.494 4.853 4.350 0.015 0.000 0.311 225 T C -0.903 173.731 174.700 -0.111 0.000 1.405 225 T CA -0.361 61.676 62.100 -0.104 0.000 1.016 225 T CB 1.349 70.181 68.868 -0.060 0.000 1.352 225 T HN 0.467 nan 8.240 nan 0.000 0.498 226 V N 1.271 121.114 119.914 -0.119 0.000 3.003 226 V HA 0.630 4.758 4.120 0.015 0.000 0.305 226 V C -2.496 173.565 176.094 -0.055 0.000 1.078 226 V CA -1.902 60.324 62.300 -0.124 0.000 1.083 226 V CB -0.216 31.504 31.823 -0.172 0.000 1.039 226 V HN 0.748 nan 8.190 nan 0.000 0.481 227 P HA 0.260 nan 4.420 nan 0.000 0.262 227 P C 0.955 178.273 177.300 0.029 0.000 1.182 227 P CA 1.819 64.859 63.100 -0.099 0.000 0.761 227 P CB 0.443 32.064 31.700 -0.133 0.000 0.795 228 G N 0.953 109.712 108.800 -0.068 0.000 2.176 228 G HA2 -0.257 3.711 3.960 0.015 0.000 0.253 228 G HA3 -0.257 3.711 3.960 0.015 0.000 0.253 228 G C -0.183 174.545 174.900 -0.286 0.000 0.979 228 G CA -0.342 44.659 45.100 -0.164 0.000 0.641 228 G HN 0.465 nan 8.290 nan 0.000 0.530 229 Y N -1.173 119.013 120.300 -0.190 0.000 2.568 229 Y HA 0.714 5.273 4.550 0.014 0.000 0.327 229 Y C 0.737 176.494 175.900 -0.239 0.000 1.163 229 Y CA -1.318 56.677 58.100 -0.175 0.000 1.219 229 Y CB 0.795 39.216 38.460 -0.064 0.000 1.308 229 Y HN 0.082 nan 8.280 nan 0.000 0.503 230 Y N 0.062 120.356 120.300 -0.010 0.000 2.299 230 Y HA 0.323 4.882 4.550 0.015 0.000 0.335 230 Y C 0.341 176.047 175.900 -0.323 0.000 1.287 230 Y CA 0.011 57.955 58.100 -0.260 0.000 1.424 230 Y CB 1.228 39.417 38.460 -0.452 0.000 1.326 230 Y HN 0.320 nan 8.280 nan 0.000 0.567 231 S N 1.524 117.047 115.700 -0.295 0.000 2.594 231 S HA 0.436 4.915 4.470 0.015 0.000 0.296 231 S C -1.637 172.590 174.600 -0.621 0.000 1.124 231 S CA -0.729 57.270 58.200 -0.335 0.000 1.011 231 S CB 0.201 63.292 63.200 -0.181 0.000 1.016 231 S HN 0.511 nan 8.310 nan 0.000 0.485 232 W N 3.314 124.238 121.300 -0.628 0.000 2.381 232 W HA 0.670 5.339 4.660 0.015 0.000 0.329 232 W C 0.642 176.665 176.519 -0.827 0.000 1.157 232 W CA -0.677 56.103 57.345 -0.941 0.000 1.240 232 W CB 0.655 28.969 29.460 -1.910 0.000 1.199 232 W HN 0.528 nan 8.180 nan 0.000 0.579 233 R N 1.725 122.119 120.500 -0.176 0.000 2.564 233 R HA 0.455 4.804 4.340 0.015 0.000 0.284 233 R C -1.193 175.228 176.300 0.201 0.000 1.031 233 R CA -0.575 55.535 56.100 0.017 0.000 0.904 233 R CB 1.856 32.157 30.300 0.002 0.000 1.199 233 R HN 0.425 nan 8.270 nan 0.000 0.443 234 S N 4.655 120.540 115.700 0.307 0.000 2.438 234 S HA 0.336 4.815 4.470 0.015 0.000 0.293 234 S C -1.799 172.916 174.600 0.192 0.000 1.141 234 S CA -1.768 56.612 58.200 0.301 0.000 1.080 234 S CB 1.442 64.868 63.200 0.376 0.000 0.978 234 S HN 0.576 nan 8.310 nan 0.000 0.479 235 P HA -0.026 nan 4.420 nan 0.000 0.218 235 P C 1.260 178.618 177.300 0.096 0.000 1.146 235 P CA 1.139 64.300 63.100 0.103 0.000 0.813 235 P CB 0.031 31.782 31.700 0.085 0.000 0.778 236 G N -1.532 107.334 108.800 0.110 0.000 2.595 236 G HA2 -0.058 3.910 3.960 0.015 0.000 0.213 236 G HA3 -0.058 3.910 3.960 0.015 0.000 0.213 236 G C 1.565 176.526 174.900 0.102 0.000 1.141 236 G CA 0.112 45.267 45.100 0.093 0.000 0.806 236 G HN 0.200 nan 8.290 nan 0.000 0.530 237 R N -0.854 119.730 120.500 0.139 0.000 2.487 237 R HA 0.389 4.737 4.340 0.015 0.000 0.272 237 R C 0.863 177.262 176.300 0.165 0.000 0.928 237 R CA 0.474 56.662 56.100 0.147 0.000 1.077 237 R CB 1.109 31.514 30.300 0.175 0.000 1.265 237 R HN 0.405 nan 8.270 nan 0.000 0.537 238 G N 0.806 109.707 108.800 0.169 0.000 2.661 238 G HA2 -0.259 3.710 3.960 0.015 0.000 0.685 238 G HA3 -0.259 3.710 3.960 0.015 0.000 0.685 238 G C -0.360 174.667 174.900 0.213 0.000 1.298 238 G CA -0.443 44.750 45.100 0.156 0.000 0.855 238 G HN 0.224 nan 8.290 nan 0.000 0.560 239 S N -0.377 115.418 115.700 0.159 0.000 2.573 239 S HA 0.301 4.780 4.470 0.015 0.000 0.277 239 S C 1.255 175.992 174.600 0.228 0.000 1.346 239 S CA 0.831 59.120 58.200 0.148 0.000 1.034 239 S CB 0.644 63.900 63.200 0.093 0.000 0.879 239 S HN 0.904 nan 8.310 nan 0.000 0.528 240 W N 1.127 122.344 121.300 -0.138 0.000 2.355 240 W HA -0.011 4.658 4.660 0.015 0.000 0.309 240 W C 2.074 178.428 176.519 -0.276 0.000 1.206 240 W CA -0.152 56.831 57.345 -0.603 0.000 1.284 240 W CB -1.727 27.143 29.460 -0.983 0.000 1.145 240 W HN 0.862 nan 8.180 nan 0.000 0.502 241 F N 1.046 121.014 119.950 0.031 0.000 2.069 241 F HA -0.245 4.291 4.527 0.014 0.000 0.298 241 F C 2.217 178.051 175.800 0.056 0.000 1.113 241 F CA 1.983 60.011 58.000 0.046 0.000 1.214 241 F CB -0.965 38.062 39.000 0.045 0.000 0.978 241 F HN -0.300 nan 8.300 nan 0.000 0.474 242 V N 0.539 120.423 119.914 -0.049 0.000 2.343 242 V HA -0.317 3.812 4.120 0.015 0.000 0.247 242 V C 2.382 178.427 176.094 -0.082 0.000 1.051 242 V CA 2.123 64.333 62.300 -0.150 0.000 1.036 242 V CB -0.868 30.950 31.823 -0.009 0.000 0.654 242 V HN 0.410 nan 8.190 nan 0.000 0.451 243 Q N -0.049 119.770 119.800 0.032 0.000 2.014 243 Q HA -0.259 4.090 4.340 0.015 0.000 0.207 243 Q C 2.474 178.506 176.000 0.053 0.000 0.993 243 Q CA 2.121 57.978 55.803 0.090 0.000 0.850 243 Q CB -0.485 28.400 28.738 0.244 0.000 0.916 243 Q HN 0.664 nan 8.270 nan 0.000 0.417 244 A N 0.784 123.647 122.820 0.071 0.000 1.902 244 A HA -0.190 4.139 4.320 0.015 0.000 0.217 244 A C 2.051 179.609 177.584 -0.043 0.000 1.181 244 A CA 1.360 53.433 52.037 0.060 0.000 0.623 244 A CB -0.668 18.414 19.000 0.138 0.000 0.818 244 A HN 0.367 nan 8.150 nan 0.000 0.443 245 L N -0.343 120.769 121.223 -0.185 0.000 2.046 245 L HA -0.153 4.196 4.340 0.015 0.000 0.208 245 L C 2.397 179.193 176.870 -0.125 0.000 1.077 245 L CA 2.180 56.878 54.840 -0.236 0.000 0.747 245 L CB -0.914 40.836 42.059 -0.515 0.000 0.896 245 L HN 0.448 nan 8.230 nan 0.000 0.432 246 C N -0.596 118.642 119.300 -0.104 0.000 2.466 246 C HA -0.080 4.389 4.460 0.015 0.000 0.278 246 C C 3.094 178.063 174.990 -0.035 0.000 1.288 246 C CA 0.940 59.920 59.018 -0.063 0.000 1.722 246 C CB -1.127 26.584 27.740 -0.048 0.000 2.017 246 C HN 0.794 nan 8.230 nan 0.000 0.488 247 S N 1.420 117.106 115.700 -0.023 0.000 2.382 247 S HA -0.096 4.383 4.470 0.015 0.000 0.228 247 S C 1.642 176.242 174.600 0.001 0.000 1.027 247 S CA 1.367 59.558 58.200 -0.015 0.000 0.991 247 S CB -0.496 62.693 63.200 -0.019 0.000 0.823 247 S HN 0.458 nan 8.310 nan 0.000 0.469 248 I N 1.941 122.522 120.570 0.019 0.000 2.202 248 I HA -0.011 4.168 4.170 0.015 0.000 0.242 248 I C 2.506 178.668 176.117 0.074 0.000 1.091 248 I CA 0.902 62.244 61.300 0.070 0.000 1.368 248 I CB -1.433 36.609 38.000 0.071 0.000 1.058 248 I HN 0.307 nan 8.210 nan 0.000 0.410 249 L N 0.494 121.737 121.223 0.033 0.000 2.046 249 L HA -0.213 4.135 4.340 0.015 0.000 0.208 249 L C 2.565 179.440 176.870 0.007 0.000 1.077 249 L CA 1.393 56.252 54.840 0.031 0.000 0.747 249 L CB -0.449 41.601 42.059 -0.015 0.000 0.896 249 L HN 0.321 nan 8.230 nan 0.000 0.432 250 E N 0.010 120.199 120.200 -0.018 0.000 2.265 250 E HA -0.272 4.087 4.350 0.015 0.000 0.196 250 E C 1.941 178.505 176.600 -0.060 0.000 0.996 250 E CA 1.239 57.618 56.400 -0.036 0.000 0.832 250 E CB 0.196 29.873 29.700 -0.037 0.000 0.756 250 E HN 0.492 nan 8.360 nan 0.000 0.491 251 E N -1.545 118.605 120.200 -0.083 0.000 2.413 251 E HA -0.018 4.341 4.350 0.015 0.000 0.203 251 E C 0.752 177.107 176.600 -0.409 0.000 0.957 251 E CA 0.052 56.314 56.400 -0.231 0.000 0.950 251 E CB 0.471 30.012 29.700 -0.264 0.000 0.957 251 E HN 0.322 nan 8.360 nan 0.000 0.497 252 H N -1.703 117.388 119.070 0.035 0.000 3.230 252 H HA 0.213 4.778 4.556 0.015 0.000 0.259 252 H C 1.375 176.756 175.328 0.088 0.000 1.195 252 H CA 0.552 56.634 56.048 0.056 0.000 1.112 252 H CB 1.148 30.941 29.762 0.052 0.000 1.638 252 H HN 0.203 nan 8.280 nan 0.000 0.624 253 G N 1.517 110.415 108.800 0.164 0.000 2.442 253 G HA2 -0.232 3.737 3.960 0.015 0.000 0.219 253 G HA3 -0.232 3.737 3.960 0.015 0.000 0.219 253 G C 1.670 176.722 174.900 0.254 0.000 1.141 253 G CA 0.477 45.694 45.100 0.195 0.000 0.763 253 G HN 0.119 nan 8.290 nan 0.000 0.554 254 K N 0.698 121.206 120.400 0.180 0.000 2.426 254 K HA 0.066 4.394 4.320 0.015 0.000 0.193 254 K C 1.052 177.764 176.600 0.186 0.000 1.028 254 K CA 1.156 57.551 56.287 0.180 0.000 1.047 254 K CB 0.447 33.010 32.500 0.104 0.000 0.821 254 K HN 0.641 nan 8.250 nan 0.000 0.513 255 D N -1.300 119.228 120.400 0.214 0.000 2.500 255 D HA 0.092 4.740 4.640 0.015 0.000 0.217 255 D C 0.303 176.776 176.300 0.288 0.000 1.159 255 D CA -0.195 53.932 54.000 0.213 0.000 0.828 255 D CB 0.259 41.166 40.800 0.178 0.000 1.039 255 D HN -0.096 nan 8.370 nan 0.000 0.512 256 L N 0.574 121.966 121.223 0.281 0.000 2.333 256 L HA 0.409 4.757 4.340 0.015 0.000 0.269 256 L C 0.245 177.083 176.870 -0.053 0.000 1.010 256 L CA -1.238 53.714 54.840 0.188 0.000 0.818 256 L CB 2.129 44.225 42.059 0.062 0.000 1.306 256 L HN 0.008 nan 8.230 nan 0.000 0.430 257 E N 1.601 121.569 120.200 -0.387 0.000 2.392 257 E HA 0.009 4.367 4.350 0.015 0.000 0.264 257 E C 0.852 177.207 176.600 -0.408 0.000 1.024 257 E CA 0.203 56.072 56.400 -0.884 0.000 0.903 257 E CB 1.291 30.549 29.700 -0.737 0.000 0.963 257 E HN 0.598 nan 8.360 nan 0.000 0.432 258 I N 3.806 124.125 120.570 -0.418 0.000 2.315 258 I HA -0.315 3.863 4.170 0.015 0.000 0.251 258 I C 1.765 177.816 176.117 -0.110 0.000 1.125 258 I CA 1.008 62.177 61.300 -0.218 0.000 1.392 258 I CB 0.123 37.977 38.000 -0.243 0.000 1.065 258 I HN 0.539 nan 8.210 nan 0.000 0.424 259 M N -0.369 119.153 119.600 -0.130 0.000 2.229 259 M HA -0.194 4.295 4.480 0.015 0.000 0.264 259 M C 2.111 178.386 176.300 -0.042 0.000 1.063 259 M CA 1.569 56.832 55.300 -0.062 0.000 1.114 259 M CB -1.168 31.394 32.600 -0.063 0.000 1.387 259 M HN 0.340 nan 8.290 nan 0.000 0.420 260 Q N -0.117 119.640 119.800 -0.073 0.000 2.079 260 Q HA -0.087 4.261 4.340 0.015 0.000 0.200 260 Q C 2.155 178.140 176.000 -0.025 0.000 0.974 260 Q CA 1.208 56.980 55.803 -0.050 0.000 0.840 260 Q CB -0.073 28.624 28.738 -0.068 0.000 0.898 260 Q HN 0.472 nan 8.270 nan 0.000 0.430 261 I N 0.674 121.234 120.570 -0.016 0.000 2.142 261 I HA -0.303 3.875 4.170 0.015 0.000 0.240 261 I C 2.155 178.301 176.117 0.048 0.000 1.078 261 I CA 1.192 62.509 61.300 0.028 0.000 1.343 261 I CB -0.267 37.771 38.000 0.062 0.000 1.046 261 I HN 0.208 nan 8.210 nan 0.000 0.405 262 L N -0.042 121.215 121.223 0.056 0.000 2.275 262 L HA -0.162 4.186 4.340 0.015 0.000 0.215 262 L C 2.503 179.431 176.870 0.096 0.000 1.119 262 L CA 1.109 56.008 54.840 0.098 0.000 0.790 262 L CB -0.829 41.298 42.059 0.113 0.000 0.919 262 L HN 0.304 nan 8.230 nan 0.000 0.443 263 T N -0.738 113.851 114.554 0.058 0.000 2.770 263 T HA -0.111 4.248 4.350 0.015 0.000 0.263 263 T C 2.027 176.763 174.700 0.060 0.000 1.039 263 T CA 0.975 63.107 62.100 0.054 0.000 1.142 263 T CB -0.068 68.816 68.868 0.026 0.000 0.868 263 T HN 0.296 nan 8.240 nan 0.000 0.435 264 R N 0.558 121.085 120.500 0.046 0.000 2.120 264 R HA -0.020 4.329 4.340 0.015 0.000 0.234 264 R C 2.421 178.770 176.300 0.080 0.000 1.123 264 R CA 0.845 56.974 56.100 0.050 0.000 0.975 264 R CB -0.633 29.685 30.300 0.029 0.000 0.866 264 R HN 0.255 nan 8.270 nan 0.000 0.446 265 V N 1.707 121.677 119.914 0.094 0.000 2.427 265 V HA -0.226 3.903 4.120 0.015 0.000 0.248 265 V C 1.732 177.931 176.094 0.175 0.000 1.051 265 V CA 1.621 63.994 62.300 0.122 0.000 1.048 265 V CB -0.529 31.361 31.823 0.112 0.000 0.666 265 V HN 0.308 nan 8.190 nan 0.000 0.456 266 N N 0.392 119.190 118.700 0.163 0.000 2.084 266 N HA -0.183 4.566 4.740 0.015 0.000 0.190 266 N C 1.684 177.278 175.510 0.141 0.000 1.030 266 N CA 1.852 54.997 53.050 0.158 0.000 0.849 266 N CB -0.472 38.086 38.487 0.117 0.000 1.012 266 N HN 0.574 nan 8.380 nan 0.000 0.423 267 D N 0.204 120.671 120.400 0.112 0.000 2.097 267 D HA -0.131 4.518 4.640 0.015 0.000 0.195 267 D C 2.030 178.407 176.300 0.129 0.000 0.989 267 D CA 0.951 55.011 54.000 0.099 0.000 0.827 267 D CB 0.045 40.887 40.800 0.070 0.000 0.966 267 D HN 0.036 nan 8.370 nan 0.000 0.456 268 R N -0.005 120.582 120.500 0.144 0.000 2.083 268 R HA -0.073 4.276 4.340 0.015 0.000 0.237 268 R C 2.125 178.615 176.300 0.317 0.000 1.137 268 R CA 1.458 57.668 56.100 0.183 0.000 0.951 268 R CB -0.828 29.562 30.300 0.150 0.000 0.851 268 R HN 0.149 nan 8.270 nan 0.000 0.434 269 V N 0.751 120.859 119.914 0.323 0.000 2.427 269 V HA -0.152 3.977 4.120 0.015 0.000 0.248 269 V C 2.340 178.646 176.094 0.353 0.000 1.051 269 V CA 1.852 64.386 62.300 0.390 0.000 1.048 269 V CB -0.842 31.169 31.823 0.312 0.000 0.666 269 V HN 0.558 nan 8.190 nan 0.000 0.456 270 A N -0.330 122.633 122.820 0.238 0.000 1.929 270 A HA -0.131 4.197 4.320 0.015 0.000 0.216 270 A C 2.408 180.070 177.584 0.130 0.000 1.176 270 A CA 1.457 53.596 52.037 0.171 0.000 0.628 270 A CB -0.279 18.791 19.000 0.117 0.000 0.816 270 A HN 0.509 nan 8.150 nan 0.000 0.444 271 R N -2.219 118.357 120.500 0.126 0.000 2.062 271 R HA 0.048 4.397 4.340 0.015 0.000 0.218 271 R C 2.163 178.466 176.300 0.005 0.000 1.161 271 R CA 0.762 56.897 56.100 0.059 0.000 0.994 271 R CB -0.509 29.824 30.300 0.055 0.000 0.888 271 R HN 0.615 nan 8.270 nan 0.000 0.442 272 H N -0.063 118.964 119.070 -0.072 0.000 2.561 272 H HA 0.030 4.595 4.556 0.015 0.000 0.278 272 H C -0.513 174.425 175.328 -0.651 0.000 1.014 272 H CA 0.861 56.716 56.048 -0.322 0.000 1.211 272 H CB 0.173 29.717 29.762 -0.363 0.000 1.365 272 H HN -0.067 nan 8.280 nan 0.000 0.594 273 F N -0.068 119.697 119.950 -0.310 0.000 2.561 273 F HA 0.379 4.915 4.527 0.015 0.000 0.321 273 F C -0.132 175.279 175.800 -0.648 0.000 1.065 273 F CA -0.822 56.751 58.000 -0.711 0.000 0.934 273 F CB 2.181 40.414 39.000 -1.279 0.000 1.215 273 F HN -0.096 nan 8.300 nan 0.000 0.471 274 E N 1.143 121.021 120.200 -0.537 0.000 2.539 274 E HA 0.223 4.581 4.350 0.015 0.000 0.332 274 E C -1.222 175.262 176.600 -0.193 0.000 0.910 274 E CA -0.456 55.778 56.400 -0.278 0.000 0.785 274 E CB 1.142 30.707 29.700 -0.225 0.000 1.406 274 E HN 0.658 nan 8.360 nan 0.000 0.391 275 S N 3.532 119.212 115.700 -0.033 0.000 2.554 275 S HA -0.037 4.441 4.470 0.015 0.000 0.290 275 S C -0.032 174.485 174.600 -0.138 0.000 1.309 275 S CA 0.024 58.136 58.200 -0.147 0.000 1.047 275 S CB 0.681 63.261 63.200 -1.033 0.000 0.828 275 S HN 0.536 nan 8.310 nan 0.000 0.509 276 Q N 1.332 121.126 119.800 -0.009 0.000 2.320 276 Q HA 0.612 4.961 4.340 0.015 0.000 0.268 276 Q C -0.950 175.130 176.000 0.134 0.000 1.023 276 Q CA -0.391 55.460 55.803 0.080 0.000 0.744 276 Q CB 2.069 30.857 28.738 0.082 0.000 1.246 276 Q HN 0.760 nan 8.270 nan 0.000 0.462 277 S N 1.037 116.859 115.700 0.204 0.000 2.618 277 S HA 0.280 4.758 4.470 0.015 0.000 0.277 277 S C -0.267 174.406 174.600 0.123 0.000 1.138 277 S CA -0.550 57.747 58.200 0.161 0.000 0.844 277 S CB 1.398 64.713 63.200 0.191 0.000 1.127 277 S HN 0.586 nan 8.310 nan 0.000 0.474 278 D N 0.938 121.374 120.400 0.060 0.000 2.120 278 D HA -0.029 4.620 4.640 0.015 0.000 0.202 278 D C 0.168 176.486 176.300 0.030 0.000 0.972 278 D CA 0.770 54.777 54.000 0.012 0.000 0.837 278 D CB -0.277 40.526 40.800 0.006 0.000 0.989 278 D HN 0.606 nan 8.370 nan 0.000 0.469 279 D N 1.961 122.405 120.400 0.075 0.000 2.479 279 D HA -0.052 4.597 4.640 0.015 0.000 0.257 279 D C -1.326 175.108 176.300 0.225 0.000 1.230 279 D CA -1.124 52.962 54.000 0.144 0.000 0.912 279 D CB 1.473 42.365 40.800 0.154 0.000 1.130 279 D HN 0.043 nan 8.370 nan 0.000 0.515 280 P HA -0.192 nan 4.420 nan 0.000 0.223 280 P C 1.020 178.494 177.300 0.289 0.000 1.144 280 P CA 1.036 64.243 63.100 0.177 0.000 0.783 280 P CB 0.159 31.924 31.700 0.107 0.000 0.771 281 H N -1.041 118.174 119.070 0.241 0.000 2.529 281 H HA 0.075 4.640 4.556 0.015 0.000 0.277 281 H C 0.685 176.087 175.328 0.123 0.000 0.999 281 H CA 0.724 56.888 56.048 0.193 0.000 1.256 281 H CB -0.476 29.427 29.762 0.234 0.000 1.402 281 H HN 0.009 nan 8.280 nan 0.000 0.566 282 F N -0.678 119.303 119.950 0.051 0.000 2.698 282 F HA 0.188 4.723 4.527 0.014 0.000 0.304 282 F C 0.223 176.046 175.800 0.037 0.000 1.108 282 F CA -0.507 57.509 58.000 0.026 0.000 1.263 282 F CB -0.320 38.754 39.000 0.123 0.000 1.013 282 F HN 0.133 nan 8.300 nan 0.000 0.532 283 H N 1.197 120.329 119.070 0.104 0.000 2.610 283 H HA 0.211 4.776 4.556 0.015 0.000 0.336 283 H C 0.396 175.711 175.328 -0.022 0.000 1.087 283 H CA -0.281 55.789 56.048 0.036 0.000 1.405 283 H CB 0.385 30.181 29.762 0.057 0.000 1.460 283 H HN 0.274 nan 8.280 nan 0.000 0.538 284 E N 2.133 122.019 120.200 -0.524 0.000 2.228 284 E HA -0.228 4.131 4.350 0.015 0.000 0.213 284 E C -0.519 175.950 176.600 -0.219 0.000 1.282 284 E CA 0.291 56.434 56.400 -0.428 0.000 0.707 284 E CB -0.551 28.836 29.700 -0.522 0.000 1.150 284 E HN 0.439 nan 8.360 nan 0.000 0.362 285 K N 1.066 121.335 120.400 -0.218 0.000 2.095 285 K HA 0.431 4.760 4.320 0.015 0.000 0.252 285 K C 0.564 177.156 176.600 -0.014 0.000 0.977 285 K CA -0.576 55.645 56.287 -0.110 0.000 0.900 285 K CB 1.085 33.524 32.500 -0.101 0.000 1.060 285 K HN -0.056 nan 8.250 nan 0.000 0.449 286 K N 1.159 121.628 120.400 0.115 0.000 2.258 286 K HA 0.382 4.711 4.320 0.015 0.000 0.236 286 K C -0.492 176.312 176.600 0.340 0.000 1.008 286 K CA -0.733 55.685 56.287 0.218 0.000 0.869 286 K CB 1.659 34.234 32.500 0.124 0.000 1.171 286 K HN 0.589 nan 8.250 nan 0.000 0.447 287 Q N 0.747 120.785 119.800 0.396 0.000 2.377 287 Q HA 0.549 4.898 4.340 0.015 0.000 0.279 287 Q C -1.837 174.290 176.000 0.212 0.000 1.049 287 Q CA -0.789 55.214 55.803 0.334 0.000 0.825 287 Q CB 1.943 30.969 28.738 0.479 0.000 1.401 287 Q HN 0.477 nan 8.270 nan 0.000 0.404 288 I N 4.267 124.887 120.570 0.083 0.000 2.512 288 I HA 0.520 4.699 4.170 0.015 0.000 0.287 288 I C -2.753 173.374 176.117 0.017 0.000 1.069 288 I CA -2.229 59.103 61.300 0.054 0.000 1.056 288 I CB 2.113 40.107 38.000 -0.010 0.000 1.229 288 I HN 0.552 nan 8.210 nan 0.000 0.429 289 P HA 0.216 nan 4.420 nan 0.000 0.274 289 P C -1.358 175.944 177.300 0.004 0.000 1.260 289 P CA -0.381 62.719 63.100 0.000 0.000 0.793 289 P CB 0.476 32.244 31.700 0.113 0.000 1.048 290 C N 1.188 120.492 119.300 0.008 0.000 2.516 290 C HA 0.512 4.980 4.460 0.015 0.000 0.338 290 C C -1.107 173.972 174.990 0.148 0.000 1.132 290 C CA -0.376 58.675 59.018 0.055 0.000 1.310 290 C CB -0.143 27.597 27.740 -0.000 0.000 1.898 290 C HN 0.257 nan 8.230 nan 0.000 0.452 291 V N 6.807 126.804 119.914 0.138 0.000 2.370 291 V HA 0.503 4.632 4.120 0.015 0.000 0.283 291 V C -0.104 176.095 176.094 0.174 0.000 1.023 291 V CA -0.366 62.035 62.300 0.168 0.000 0.857 291 V CB 1.537 33.437 31.823 0.128 0.000 0.985 291 V HN 0.709 nan 8.190 nan 0.000 0.443 292 V N 4.118 124.183 119.914 0.250 0.000 2.357 292 V HA 0.520 4.649 4.120 0.015 0.000 0.284 292 V C 0.186 176.422 176.094 0.238 0.000 1.018 292 V CA -0.166 62.285 62.300 0.252 0.000 0.841 292 V CB 1.616 33.648 31.823 0.349 0.000 0.991 292 V HN 0.863 nan 8.190 nan 0.000 0.437 293 S N 4.898 120.692 115.700 0.157 0.000 2.473 293 S HA 0.697 5.176 4.470 0.015 0.000 0.307 293 S C -0.048 174.619 174.600 0.112 0.000 1.094 293 S CA -0.607 57.662 58.200 0.116 0.000 1.070 293 S CB 1.373 64.611 63.200 0.064 0.000 1.019 293 S HN 0.623 nan 8.310 nan 0.000 0.480 294 M N 4.655 124.328 119.600 0.121 0.000 2.416 294 M HA 0.432 4.921 4.480 0.015 0.000 0.337 294 M C -0.345 176.005 176.300 0.084 0.000 1.074 294 M CA 0.061 55.433 55.300 0.119 0.000 0.968 294 M CB 0.330 33.039 32.600 0.182 0.000 1.472 294 M HN 0.530 nan 8.290 nan 0.000 0.539 295 L N 0.185 121.436 121.223 0.046 0.000 2.482 295 L HA 0.139 4.488 4.340 0.015 0.000 0.273 295 L C 1.265 178.142 176.870 0.011 0.000 1.228 295 L CA 0.404 55.249 54.840 0.009 0.000 0.827 295 L CB 0.371 42.414 42.059 -0.026 0.000 1.099 295 L HN 0.399 nan 8.230 nan 0.000 0.494 296 T N -3.183 111.371 114.554 0.000 0.000 3.043 296 T HA 0.283 4.642 4.350 0.015 0.000 0.272 296 T C 0.256 174.953 174.700 -0.005 0.000 0.990 296 T CA -0.407 61.696 62.100 0.005 0.000 0.897 296 T CB 0.372 69.248 68.868 0.013 0.000 1.111 296 T HN 0.395 nan 8.240 nan 0.000 0.529 297 K N 0.895 121.283 120.400 -0.020 0.000 2.522 297 K HA 0.489 4.818 4.320 0.015 0.000 0.275 297 K C -1.022 175.548 176.600 -0.050 0.000 1.006 297 K CA -0.610 55.664 56.287 -0.023 0.000 0.890 297 K CB 1.915 34.404 32.500 -0.018 0.000 1.475 297 K HN 0.177 nan 8.250 nan 0.000 0.441 298 E N 0.725 120.899 120.200 -0.044 0.000 2.366 298 E HA 0.248 4.606 4.350 0.015 0.000 0.266 298 E C -0.749 175.760 176.600 -0.153 0.000 1.051 298 E CA -0.572 55.764 56.400 -0.107 0.000 0.884 298 E CB 0.745 30.419 29.700 -0.043 0.000 1.006 298 E HN 0.169 nan 8.360 nan 0.000 0.417 299 L N 3.703 124.733 121.223 -0.322 0.000 2.349 299 L HA 0.400 4.749 4.340 0.015 0.000 0.278 299 L C -1.918 174.592 176.870 -0.600 0.000 0.996 299 L CA -0.435 54.183 54.840 -0.370 0.000 0.825 299 L CB 0.651 42.478 42.059 -0.387 0.000 1.243 299 L HN 0.415 nan 8.230 nan 0.000 0.412 300 Y N 4.397 124.504 120.300 -0.321 0.000 2.425 300 Y HA 0.441 5.000 4.550 0.014 0.000 0.344 300 Y C -0.291 175.445 175.900 -0.274 0.000 0.969 300 Y CA -0.340 57.596 58.100 -0.274 0.000 1.052 300 Y CB 1.762 40.156 38.460 -0.111 0.000 1.215 300 Y HN 0.468 nan 8.280 nan 0.000 0.451 301 F N 1.657 121.700 119.950 0.155 0.000 2.873 301 F HA 0.290 4.825 4.527 0.015 0.000 0.289 301 F C 0.490 176.334 175.800 0.072 0.000 1.206 301 F CA -0.350 57.699 58.000 0.081 0.000 1.401 301 F CB -0.414 38.614 39.000 0.047 0.000 0.996 301 F HN 0.344 nan 8.300 nan 0.000 0.511 302 S N -1.809 114.015 115.700 0.207 0.000 2.643 302 S HA 0.619 5.097 4.470 0.015 0.000 0.270 302 S C -0.899 173.736 174.600 0.058 0.000 1.166 302 S CA -0.937 57.336 58.200 0.122 0.000 0.815 302 S CB 2.009 65.271 63.200 0.103 0.000 1.139 302 S HN 0.266 nan 8.310 nan 0.000 0.472 303 Q N 0.000 119.819 119.800 0.032 0.000 2.315 303 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 303 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 303 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481