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 1r0n_1_B DATA FIRST_RESID 199 DATA SEQUENCE ELCLVCGDRA SGYHYNALTC EGCKGFFRRS VTKSAVYCCK FGRACEMDMY DATA SEQUENCE MRRKCQECRL KKCLAVGMRP ECVVPENQCA MKRREK 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 199 E HA 0.000 nan 4.350 nan 0.000 0.291 199 E C 0.000 176.564 176.600 -0.061 0.000 1.382 199 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 199 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 200 L N 1.662 122.843 121.223 -0.071 0.000 2.322 200 L HA 0.386 4.726 4.340 0.001 0.000 0.281 200 L C -0.208 176.613 176.870 -0.081 0.000 1.014 200 L CA -0.711 54.092 54.840 -0.062 0.000 0.815 200 L CB 1.143 43.175 42.059 -0.045 0.000 1.247 200 L HN 0.249 nan 8.230 nan 0.000 0.421 201 C N 4.811 124.072 119.300 -0.065 0.000 2.638 201 C HA 0.144 4.604 4.460 0.001 0.000 0.410 201 C C 1.952 176.907 174.990 -0.058 0.000 1.404 201 C CA -0.398 58.581 59.018 -0.065 0.000 1.651 201 C CB -1.023 26.697 27.740 -0.034 0.000 2.495 201 C HN 0.803 nan 8.230 nan 0.000 0.606 202 L N 5.623 126.805 121.223 -0.068 0.000 2.456 202 L HA -0.063 4.277 4.340 0.001 0.000 0.224 202 L C 2.100 178.948 176.870 -0.036 0.000 1.148 202 L CA 0.593 55.403 54.840 -0.050 0.000 0.825 202 L CB -0.437 41.591 42.059 -0.051 0.000 0.937 202 L HN 0.740 nan 8.230 nan 0.000 0.450 203 V N -0.523 119.370 119.914 -0.035 0.000 2.278 203 V HA -0.220 3.901 4.120 0.001 0.000 0.238 203 V C 2.202 178.276 176.094 -0.034 0.000 1.039 203 V CA 1.829 64.112 62.300 -0.028 0.000 1.017 203 V CB 0.205 32.016 31.823 -0.021 0.000 0.657 203 V HN 0.746 nan 8.190 nan 0.000 0.462 204 C N -0.612 118.665 119.300 -0.038 0.000 2.926 204 C HA 0.642 5.102 4.460 0.001 0.000 0.272 204 C C 1.845 176.817 174.990 -0.030 0.000 1.249 204 C CA -0.033 58.961 59.018 -0.040 0.000 1.691 204 C CB -0.130 27.579 27.740 -0.052 0.000 1.983 204 C HN 1.005 nan 8.230 nan 0.000 0.615 205 G N 1.138 109.921 108.800 -0.030 0.000 2.157 205 G HA2 -0.187 3.773 3.960 0.001 0.000 0.248 205 G HA3 -0.187 3.773 3.960 0.001 0.000 0.248 205 G C -0.219 174.666 174.900 -0.024 0.000 0.979 205 G CA 0.525 45.609 45.100 -0.027 0.000 0.650 205 G HN 0.654 nan 8.290 nan 0.000 0.529 206 D N -0.110 120.276 120.400 -0.022 0.000 2.414 206 D HA 0.322 4.962 4.640 0.001 0.000 0.259 206 D C 0.980 177.268 176.300 -0.019 0.000 1.269 206 D CA -0.688 53.302 54.000 -0.017 0.000 1.028 206 D CB 0.339 41.131 40.800 -0.012 0.000 1.093 206 D HN 0.291 nan 8.370 nan 0.000 0.545 207 R N 0.363 120.855 120.500 -0.014 0.000 2.370 207 R HA 0.363 4.704 4.340 0.001 0.000 0.309 207 R C -0.844 175.445 176.300 -0.018 0.000 1.059 207 R CA -0.477 55.613 56.100 -0.017 0.000 0.981 207 R CB 0.087 30.382 30.300 -0.009 0.000 0.972 207 R HN 0.339 nan 8.270 nan 0.000 0.437 208 A N 3.271 126.065 122.820 -0.043 0.000 2.401 208 A HA 0.132 4.452 4.320 0.001 0.000 0.259 208 A C 0.999 178.555 177.584 -0.046 0.000 1.103 208 A CA -0.033 51.966 52.037 -0.063 0.000 0.789 208 A CB 0.618 19.532 19.000 -0.144 0.000 1.035 208 A HN 0.939 nan 8.150 nan 0.000 0.491 209 S N 1.526 117.229 115.700 0.006 0.000 2.575 209 S HA 0.501 4.971 4.470 0.001 0.000 0.215 209 S C 0.908 175.486 174.600 -0.036 0.000 0.966 209 S CA 0.573 58.803 58.200 0.049 0.000 0.911 209 S CB -0.382 62.922 63.200 0.175 0.000 0.780 209 S HN 2.360 nan 8.310 nan 0.000 0.514 210 G N 0.089 108.745 108.800 -0.239 0.000 2.291 210 G HA2 0.219 4.180 3.960 0.001 0.000 0.249 210 G HA3 0.219 4.180 3.960 0.001 0.000 0.249 210 G C -1.964 172.515 174.900 -0.700 0.000 1.340 210 G CA -1.019 43.867 45.100 -0.356 0.000 1.017 210 G HN 0.178 nan 8.290 nan 0.000 0.470 211 Y N 1.737 121.751 120.300 -0.476 0.000 2.328 211 Y HA 0.668 5.218 4.550 0.001 0.000 0.337 211 Y C 0.252 175.830 175.900 -0.538 0.000 1.008 211 Y CA -0.490 57.367 58.100 -0.404 0.000 1.129 211 Y CB 1.510 39.851 38.460 -0.199 0.000 1.185 211 Y HN 0.384 nan 8.280 nan 0.000 0.476 212 H N 3.853 122.939 119.070 0.026 0.000 2.589 212 H HA 0.208 4.764 4.556 0.000 0.000 0.335 212 H C -0.664 174.670 175.328 0.009 0.000 1.019 212 H CA -1.725 54.280 56.048 -0.071 0.000 1.213 212 H CB 0.674 30.476 29.762 0.067 0.000 1.472 212 H HN 0.775 nan 8.280 nan 0.000 0.508 213 Y N 1.175 121.589 120.300 0.191 0.000 3.305 213 Y HA -0.375 4.175 4.550 0.000 0.000 0.212 213 Y C 1.101 177.049 175.900 0.080 0.000 1.248 213 Y CA 0.832 59.020 58.100 0.147 0.000 1.359 213 Y CB -1.933 36.657 38.460 0.215 0.000 1.407 213 Y HN 0.872 nan 8.280 nan 0.000 0.572 214 N N -2.013 116.758 118.700 0.118 0.000 2.901 214 N HA -0.110 4.630 4.740 0.001 0.000 0.248 214 N C -0.538 175.061 175.510 0.148 0.000 1.044 214 N CA 1.022 54.138 53.050 0.109 0.000 0.847 214 N CB -1.048 37.493 38.487 0.090 0.000 1.127 214 N HN 1.014 nan 8.380 nan 0.000 0.562 215 A N -0.440 122.465 122.820 0.142 0.000 2.549 215 A HA 0.668 4.989 4.320 0.001 0.000 0.297 215 A C -1.021 176.504 177.584 -0.100 0.000 1.061 215 A CA -0.655 51.427 52.037 0.076 0.000 0.690 215 A CB 1.140 20.132 19.000 -0.014 0.000 1.287 215 A HN 0.319 nan 8.150 nan 0.000 0.402 216 L N 2.727 123.774 121.223 -0.293 0.000 2.385 216 L HA 0.546 4.886 4.340 0.001 0.000 0.281 216 L C 0.638 177.338 176.870 -0.283 0.000 1.106 216 L CA 1.277 55.769 54.840 -0.580 0.000 0.856 216 L CB -0.233 41.457 42.059 -0.615 0.000 1.186 216 L HN 0.997 nan 8.230 nan 0.000 0.453 217 T N 1.343 115.758 114.554 -0.231 0.000 2.696 217 T HA 0.624 4.975 4.350 0.001 0.000 0.291 217 T C 0.040 174.761 174.700 0.035 0.000 1.095 217 T CA -0.384 61.687 62.100 -0.047 0.000 1.026 217 T CB 0.885 69.793 68.868 0.067 0.000 1.390 217 T HN 0.765 nan 8.240 nan 0.000 0.513 218 C N 0.060 119.407 119.300 0.079 0.000 2.345 218 C HA 0.713 5.173 4.460 0.001 0.000 0.370 218 C C 1.856 176.921 174.990 0.125 0.000 1.209 218 C CA -0.531 58.536 59.018 0.082 0.000 2.133 218 C CB 0.793 28.551 27.740 0.030 0.000 2.293 218 C HN 0.918 nan 8.230 nan 0.000 0.544 219 E N 1.080 121.328 120.200 0.081 0.000 2.085 219 E HA -0.039 4.311 4.350 0.001 0.000 0.194 219 E C 2.191 178.812 176.600 0.034 0.000 0.994 219 E CA 2.046 58.465 56.400 0.031 0.000 0.801 219 E CB -0.789 28.925 29.700 0.022 0.000 0.743 219 E HN 1.019 nan 8.360 nan 0.000 0.453 220 G N 0.335 109.161 108.800 0.043 0.000 2.408 220 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 220 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 220 G C 1.922 176.886 174.900 0.107 0.000 1.150 220 G CA 0.922 46.055 45.100 0.055 0.000 0.776 220 G HN 0.303 nan 8.290 nan 0.000 0.542 221 C N 0.322 119.679 119.300 0.095 0.000 2.440 221 C HA 0.058 4.518 4.460 0.001 0.000 0.278 221 C C 2.746 177.886 174.990 0.250 0.000 1.295 221 C CA 1.064 60.176 59.018 0.157 0.000 1.738 221 C CB -0.530 27.260 27.740 0.084 0.000 1.987 221 C HN 0.621 nan 8.230 nan 0.000 0.492 222 K N 1.246 121.760 120.400 0.189 0.000 1.978 222 K HA -0.154 4.166 4.320 0.001 0.000 0.214 222 K C 2.149 178.888 176.600 0.232 0.000 1.049 222 K CA 2.240 58.648 56.287 0.202 0.000 0.939 222 K CB -0.809 31.607 32.500 -0.140 0.000 0.721 222 K HN 0.441 nan 8.250 nan 0.000 0.441 223 G N 0.548 109.436 108.800 0.148 0.000 2.442 223 G HA2 -0.288 3.672 3.960 0.001 0.000 0.219 223 G HA3 -0.288 3.672 3.960 0.001 0.000 0.219 223 G C 1.375 176.379 174.900 0.173 0.000 1.141 223 G CA 0.793 45.975 45.100 0.137 0.000 0.763 223 G HN 0.509 nan 8.290 nan 0.000 0.554 224 F N 0.231 120.228 119.950 0.079 0.000 2.365 224 F HA 0.147 4.674 4.527 0.001 0.000 0.300 224 F C 1.934 177.816 175.800 0.136 0.000 1.090 224 F CA 0.732 58.779 58.000 0.079 0.000 1.408 224 F CB -0.057 38.974 39.000 0.050 0.000 1.060 224 F HN 0.115 nan 8.300 nan 0.000 0.534 225 F N 1.087 121.033 119.950 -0.007 0.000 2.149 225 F HA 0.027 4.554 4.527 0.000 0.000 0.294 225 F C 2.632 178.264 175.800 -0.280 0.000 1.095 225 F CA 1.546 59.452 58.000 -0.157 0.000 1.276 225 F CB -0.776 38.193 39.000 -0.051 0.000 1.023 225 F HN -0.197 nan 8.300 nan 0.000 0.480 226 R N 0.262 120.673 120.500 -0.148 0.000 2.115 226 R HA -0.221 4.119 4.340 0.001 0.000 0.239 226 R C 2.490 178.631 176.300 -0.265 0.000 1.133 226 R CA 2.302 58.240 56.100 -0.270 0.000 0.935 226 R CB -0.321 29.943 30.300 -0.059 0.000 0.853 226 R HN 0.255 nan 8.270 nan 0.000 0.433 227 R N -0.434 119.959 120.500 -0.178 0.000 2.096 227 R HA -0.112 4.228 4.340 0.001 0.000 0.240 227 R C 2.466 178.617 176.300 -0.249 0.000 1.139 227 R CA 1.911 57.914 56.100 -0.163 0.000 0.952 227 R CB -0.386 29.861 30.300 -0.087 0.000 0.854 227 R HN 0.205 nan 8.270 nan 0.000 0.436 228 S N 0.314 115.783 115.700 -0.384 0.000 2.370 228 S HA -0.112 4.358 4.470 0.001 0.000 0.226 228 S C 2.125 176.485 174.600 -0.400 0.000 1.033 228 S CA 1.449 59.407 58.200 -0.403 0.000 1.011 228 S CB -0.130 62.745 63.200 -0.542 0.000 0.852 228 S HN 0.106 nan 8.310 nan 0.000 0.457 229 V N 1.898 121.504 119.914 -0.513 0.000 2.273 229 V HA -0.130 3.990 4.120 0.001 0.000 0.242 229 V C 2.904 178.815 176.094 -0.305 0.000 1.035 229 V CA 1.905 63.923 62.300 -0.470 0.000 1.013 229 V CB -1.732 29.691 31.823 -0.667 0.000 0.652 229 V HN 0.731 nan 8.190 nan 0.000 0.452 230 T N 0.779 115.172 114.554 -0.269 0.000 2.802 230 T HA -0.287 4.063 4.350 0.001 0.000 0.269 230 T C 1.394 176.004 174.700 -0.150 0.000 1.062 230 T CA 1.995 63.990 62.100 -0.176 0.000 1.133 230 T CB -0.480 68.305 68.868 -0.138 0.000 0.852 230 T HN 0.726 nan 8.240 nan 0.000 0.485 231 K N 0.526 120.823 120.400 -0.171 0.000 2.455 231 K HA 0.434 4.754 4.320 0.001 0.000 0.206 231 K C 0.093 176.588 176.600 -0.175 0.000 1.027 231 K CA -0.176 56.022 56.287 -0.149 0.000 1.113 231 K CB 0.195 32.618 32.500 -0.128 0.000 0.850 231 K HN 0.092 nan 8.250 nan 0.000 0.503 232 S N 0.752 116.335 115.700 -0.195 0.000 3.292 232 S HA -0.202 4.268 4.470 0.001 0.000 0.360 232 S C 0.129 174.586 174.600 -0.238 0.000 0.930 232 S CA 0.484 58.566 58.200 -0.196 0.000 1.317 232 S CB -1.352 61.762 63.200 -0.144 0.000 0.920 232 S HN 0.686 nan 8.310 nan 0.000 0.540 233 A N 1.565 124.185 122.820 -0.333 0.000 2.340 233 A HA 0.641 4.961 4.320 0.001 0.000 0.268 233 A C 0.262 177.518 177.584 -0.547 0.000 1.100 233 A CA -0.473 51.250 52.037 -0.525 0.000 0.803 233 A CB 0.785 19.278 19.000 -0.844 0.000 1.043 233 A HN 0.801 nan 8.150 nan 0.000 0.488 234 V N 3.311 122.911 119.914 -0.524 0.000 2.340 234 V HA 0.246 4.366 4.120 0.001 0.000 0.277 234 V C -1.115 174.815 176.094 -0.272 0.000 1.017 234 V CA -0.335 61.775 62.300 -0.316 0.000 0.820 234 V CB -0.516 31.211 31.823 -0.160 0.000 1.028 234 V HN 0.757 nan 8.190 nan 0.000 0.436 235 Y N 2.068 122.375 120.300 0.012 0.000 2.307 235 Y HA 0.581 5.131 4.550 0.001 0.000 0.324 235 Y C 0.607 176.525 175.900 0.029 0.000 1.238 235 Y CA -0.417 57.703 58.100 0.033 0.000 1.280 235 Y CB 1.408 39.917 38.460 0.082 0.000 1.248 235 Y HN 0.596 nan 8.280 nan 0.000 0.508 236 C N 3.233 122.644 119.300 0.185 0.000 2.396 236 C HA 0.522 4.982 4.460 0.001 0.000 0.321 236 C C 0.046 175.073 174.990 0.062 0.000 1.233 236 C CA -1.103 57.971 59.018 0.093 0.000 1.440 236 C CB -0.506 27.260 27.740 0.044 0.000 2.110 236 C HN 1.057 nan 8.230 nan 0.000 0.473 237 C N 7.579 126.911 119.300 0.054 0.000 2.637 237 C HA 0.285 4.746 4.460 0.001 0.000 0.418 237 C C 1.597 176.525 174.990 -0.103 0.000 1.319 237 C CA 0.006 59.041 59.018 0.029 0.000 1.949 237 C CB -0.051 27.747 27.740 0.096 0.000 2.639 237 C HN 1.022 nan 8.230 nan 0.000 0.594 238 K N 3.946 124.137 120.400 -0.349 0.000 2.029 238 K HA 0.055 4.376 4.320 0.001 0.000 0.205 238 K C 1.006 177.266 176.600 -0.566 0.000 1.042 238 K CA 1.534 57.448 56.287 -0.622 0.000 0.949 238 K CB -0.458 31.375 32.500 -1.113 0.000 0.740 238 K HN 0.761 nan 8.250 nan 0.000 0.442 239 F N 0.811 120.767 119.950 0.011 0.000 2.119 239 F HA 0.278 4.805 4.527 0.000 0.000 0.187 239 F C 1.559 177.367 175.800 0.014 0.000 0.689 239 F CA -0.588 57.419 58.000 0.012 0.000 1.117 239 F CB -1.063 37.943 39.000 0.011 0.000 2.200 239 F HN -0.064 nan 8.300 nan 0.000 0.659 240 G N -0.656 108.309 108.800 0.275 0.000 2.347 240 G HA2 0.410 4.371 3.960 0.001 0.000 0.314 240 G HA3 0.410 4.371 3.960 0.001 0.000 0.314 240 G C -0.537 174.449 174.900 0.144 0.000 1.126 240 G CA -0.961 44.227 45.100 0.147 0.000 0.929 240 G HN 0.417 nan 8.290 nan 0.000 0.441 241 R N 1.735 122.303 120.500 0.113 0.000 3.908 241 R HA 0.128 4.468 4.340 0.001 0.000 0.195 241 R C 0.850 177.198 176.300 0.080 0.000 1.267 241 R CA 0.716 56.877 56.100 0.102 0.000 0.986 241 R CB -0.404 29.942 30.300 0.077 0.000 1.096 241 R HN 0.513 nan 8.270 nan 0.000 0.498 242 A N 0.430 123.297 122.820 0.079 0.000 2.431 242 A HA 0.081 4.401 4.320 0.001 0.000 0.221 242 A C 0.238 177.837 177.584 0.025 0.000 1.291 242 A CA -0.694 51.372 52.037 0.047 0.000 1.135 242 A CB 0.001 19.026 19.000 0.042 0.000 1.095 242 A HN 0.569 nan 8.150 nan 0.000 0.461 243 C N 2.447 121.761 119.300 0.022 0.000 2.538 243 C HA 0.275 4.735 4.460 0.001 0.000 0.408 243 C C 0.792 175.764 174.990 -0.029 0.000 1.421 243 C CA 0.020 59.018 59.018 -0.032 0.000 1.642 243 C CB -1.057 26.648 27.740 -0.058 0.000 2.553 243 C HN 0.549 nan 8.230 nan 0.000 0.604 244 E N 2.467 122.643 120.200 -0.040 0.000 2.331 244 E HA 0.271 4.622 4.350 0.001 0.000 0.272 244 E C -0.264 176.313 176.600 -0.038 0.000 1.036 244 E CA -0.288 56.094 56.400 -0.030 0.000 0.864 244 E CB 0.676 30.360 29.700 -0.026 0.000 1.035 244 E HN 0.540 nan 8.360 nan 0.000 0.408 245 M N 3.122 122.702 119.600 -0.034 0.000 2.264 245 M HA 0.241 4.721 4.480 0.001 0.000 0.352 245 M C -0.383 175.898 176.300 -0.032 0.000 1.173 245 M CA -0.406 54.867 55.300 -0.044 0.000 1.075 245 M CB 0.695 33.264 32.600 -0.052 0.000 1.621 245 M HN 0.550 nan 8.290 nan 0.000 0.457 246 D N 1.549 121.933 120.400 -0.027 0.000 2.759 246 D HA 0.354 4.994 4.640 0.001 0.000 0.321 246 D C 0.432 176.729 176.300 -0.006 0.000 1.267 246 D CA -0.696 53.299 54.000 -0.008 0.000 0.933 246 D CB 0.585 41.392 40.800 0.012 0.000 1.431 246 D HN 0.467 nan 8.370 nan 0.000 0.504 247 M N -0.966 118.642 119.600 0.013 0.000 2.213 247 M HA -0.095 4.386 4.480 0.001 0.000 0.263 247 M C 1.453 177.781 176.300 0.047 0.000 1.062 247 M CA 1.397 56.706 55.300 0.015 0.000 1.105 247 M CB -0.333 32.279 32.600 0.020 0.000 1.385 247 M HN 0.488 nan 8.290 nan 0.000 0.417 248 Y N 0.780 121.041 120.300 -0.065 0.000 2.144 248 Y HA -0.214 4.337 4.550 0.001 0.000 0.279 248 Y C 2.429 178.278 175.900 -0.085 0.000 1.099 248 Y CA 1.690 59.750 58.100 -0.067 0.000 1.087 248 Y CB -0.564 37.858 38.460 -0.064 0.000 1.007 248 Y HN 0.006 nan 8.280 nan 0.000 0.482 249 M N 1.714 121.280 119.600 -0.055 0.000 2.146 249 M HA -0.297 4.183 4.480 0.001 0.000 0.256 249 M C 2.335 178.499 176.300 -0.226 0.000 1.075 249 M CA 2.293 57.476 55.300 -0.195 0.000 1.082 249 M CB -0.673 31.889 32.600 -0.062 0.000 1.355 249 M HN 0.501 nan 8.290 nan 0.000 0.402 250 R N -0.774 119.615 120.500 -0.185 0.000 2.103 250 R HA -0.220 4.120 4.340 0.001 0.000 0.242 250 R C 2.229 178.345 176.300 -0.308 0.000 1.142 250 R CA 2.112 58.069 56.100 -0.238 0.000 0.960 250 R CB -0.931 29.244 30.300 -0.208 0.000 0.858 250 R HN 0.422 nan 8.270 nan 0.000 0.439 251 R N 0.228 120.563 120.500 -0.276 0.000 2.307 251 R HA 0.050 4.390 4.340 0.001 0.000 0.199 251 R C 1.072 177.226 176.300 -0.243 0.000 1.000 251 R CA 0.539 56.486 56.100 -0.256 0.000 1.023 251 R CB 0.309 30.482 30.300 -0.212 0.000 0.908 251 R HN 0.122 nan 8.270 nan 0.000 0.473 252 K N -1.187 119.053 120.400 -0.267 0.000 2.348 252 K HA 0.094 4.415 4.320 0.001 0.000 0.194 252 K C -0.181 176.403 176.600 -0.027 0.000 1.052 252 K CA 0.213 56.393 56.287 -0.178 0.000 1.004 252 K CB 0.673 32.994 32.500 -0.299 0.000 0.873 252 K HN 0.026 nan 8.250 nan 0.000 0.523 253 C N 1.764 121.016 119.300 -0.080 0.000 2.654 253 C HA 0.300 4.760 4.460 0.001 0.000 0.315 253 C C 1.460 176.385 174.990 -0.107 0.000 1.054 253 C CA -0.609 58.415 59.018 0.010 0.000 1.419 253 C CB 0.127 27.932 27.740 0.107 0.000 1.889 253 C HN 0.425 nan 8.230 nan 0.000 0.447 254 Q N 1.034 120.738 119.800 -0.160 0.000 2.046 254 Q HA -0.190 4.150 4.340 0.001 0.000 0.200 254 Q C 2.004 177.950 176.000 -0.090 0.000 0.975 254 Q CA 1.738 57.350 55.803 -0.320 0.000 0.836 254 Q CB 0.112 28.370 28.738 -0.801 0.000 0.896 254 Q HN 0.859 nan 8.270 nan 0.000 0.428 255 E N -0.012 120.227 120.200 0.065 0.000 2.085 255 E HA -0.215 4.136 4.350 0.001 0.000 0.194 255 E C 1.759 178.454 176.600 0.159 0.000 0.994 255 E CA 1.243 57.768 56.400 0.209 0.000 0.801 255 E CB 0.043 29.856 29.700 0.188 0.000 0.743 255 E HN 0.383 nan 8.360 nan 0.000 0.453 256 C N 0.083 119.439 119.300 0.094 0.000 2.468 256 C HA 0.082 4.543 4.460 0.001 0.000 0.277 256 C C 2.636 177.654 174.990 0.046 0.000 1.400 256 C CA 0.132 59.193 59.018 0.070 0.000 1.770 256 C CB -0.927 26.842 27.740 0.047 0.000 1.905 256 C HN 0.415 nan 8.230 nan 0.000 0.519 257 R N 0.560 121.057 120.500 -0.005 0.000 2.090 257 R HA -0.002 4.338 4.340 0.001 0.000 0.228 257 R C 2.152 178.576 176.300 0.206 0.000 1.110 257 R CA 1.019 57.079 56.100 -0.066 0.000 0.973 257 R CB -0.276 29.718 30.300 -0.511 0.000 0.869 257 R HN 0.474 nan 8.270 nan 0.000 0.440 258 L N 0.675 122.137 121.223 0.399 0.000 2.109 258 L HA -0.121 4.220 4.340 0.001 0.000 0.207 258 L C 1.711 178.752 176.870 0.284 0.000 1.086 258 L CA 1.171 56.290 54.840 0.465 0.000 0.760 258 L CB -0.146 42.176 42.059 0.439 0.000 0.910 258 L HN 0.141 nan 8.230 nan 0.000 0.437 259 K N 0.257 120.779 120.400 0.203 0.000 2.103 259 K HA -0.247 4.074 4.320 0.001 0.000 0.207 259 K C 1.920 178.592 176.600 0.120 0.000 1.048 259 K CA 1.369 57.742 56.287 0.144 0.000 0.930 259 K CB -0.297 32.268 32.500 0.108 0.000 0.716 259 K HN 0.295 nan 8.250 nan 0.000 0.444 260 K N 0.548 121.013 120.400 0.108 0.000 2.076 260 K HA -0.038 4.282 4.320 0.001 0.000 0.204 260 K C 2.260 178.898 176.600 0.063 0.000 1.051 260 K CA 0.891 57.219 56.287 0.068 0.000 0.949 260 K CB -0.064 32.458 32.500 0.037 0.000 0.726 260 K HN 0.030 nan 8.250 nan 0.000 0.443 261 C N 1.115 120.477 119.300 0.104 0.000 2.385 261 C HA -0.171 4.290 4.460 0.001 0.000 0.275 261 C C 2.494 177.468 174.990 -0.028 0.000 1.207 261 C CA 0.622 59.652 59.018 0.021 0.000 1.760 261 C CB -0.877 26.944 27.740 0.135 0.000 2.051 261 C HN 0.519 nan 8.230 nan 0.000 0.467 262 L N 0.622 121.913 121.223 0.113 0.000 2.017 262 L HA -0.166 4.174 4.340 0.001 0.000 0.208 262 L C 2.809 179.720 176.870 0.067 0.000 1.073 262 L CA 2.278 57.195 54.840 0.129 0.000 0.745 262 L CB -1.292 40.878 42.059 0.185 0.000 0.894 262 L HN 0.374 nan 8.230 nan 0.000 0.432 263 A N -1.316 121.540 122.820 0.059 0.000 2.067 263 A HA -0.108 4.212 4.320 0.001 0.000 0.219 263 A C 2.037 179.635 177.584 0.024 0.000 1.158 263 A CA 0.954 53.016 52.037 0.042 0.000 0.661 263 A CB -0.375 18.649 19.000 0.041 0.000 0.801 263 A HN 0.260 nan 8.150 nan 0.000 0.452 264 V N -0.845 119.074 119.914 0.008 0.000 3.577 264 V HA 0.343 4.464 4.120 0.001 0.000 0.294 264 V C 1.513 177.603 176.094 -0.008 0.000 1.317 264 V CA 1.058 63.355 62.300 -0.005 0.000 1.169 264 V CB -0.466 31.345 31.823 -0.020 0.000 1.011 264 V HN 1.042 nan 8.190 nan 0.000 0.426 265 G N 0.343 109.144 108.800 0.001 0.000 2.157 265 G HA2 -0.276 3.684 3.960 0.001 0.000 0.239 265 G HA3 -0.276 3.684 3.960 0.001 0.000 0.239 265 G C 0.213 175.113 174.900 0.000 0.000 0.982 265 G CA 0.197 45.306 45.100 0.014 0.000 0.650 265 G HN 0.417 nan 8.290 nan 0.000 0.527 266 M N 2.101 121.647 119.600 -0.089 0.000 2.220 266 M HA 0.356 4.836 4.480 0.001 0.000 0.343 266 M C 1.001 177.288 176.300 -0.021 0.000 1.470 266 M CA -0.276 54.885 55.300 -0.233 0.000 1.161 266 M CB 0.242 32.386 32.600 -0.760 0.000 1.737 266 M HN 0.364 nan 8.290 nan 0.000 0.464 267 R N 5.819 126.437 120.500 0.197 0.000 2.346 267 R HA 0.441 4.781 4.340 0.001 0.000 0.311 267 R C -2.353 174.210 176.300 0.438 0.000 0.983 267 R CA -1.720 54.571 56.100 0.319 0.000 0.880 267 R CB 0.609 31.026 30.300 0.194 0.000 1.100 267 R HN 0.373 nan 8.270 nan 0.000 0.453 268 P HA -0.277 nan 4.420 nan 0.000 0.215 268 P C 0.891 178.216 177.300 0.042 0.000 1.157 268 P CA 1.448 64.570 63.100 0.037 0.000 0.868 268 P CB 0.106 31.780 31.700 -0.044 0.000 0.788 269 E N 0.006 120.252 120.200 0.077 0.000 2.284 269 E HA -0.190 4.160 4.350 0.001 0.000 0.200 269 E C 1.634 178.295 176.600 0.102 0.000 1.008 269 E CA 1.294 57.733 56.400 0.066 0.000 0.829 269 E CB -1.681 28.057 29.700 0.064 0.000 0.744 269 E HN 0.257 nan 8.360 nan 0.000 0.491 270 C N 1.307 120.715 119.300 0.180 0.000 2.618 270 C HA 0.207 4.667 4.460 0.001 0.000 0.264 270 C C 0.989 176.166 174.990 0.313 0.000 1.334 270 C CA -0.506 58.661 59.018 0.249 0.000 1.731 270 C CB -0.542 27.398 27.740 0.334 0.000 1.852 270 C HN 0.106 nan 8.230 nan 0.000 0.566 271 V N 1.879 121.900 119.914 0.178 0.000 2.408 271 V HA 0.150 4.270 4.120 0.001 0.000 0.267 271 V C 0.562 176.685 176.094 0.048 0.000 1.047 271 V CA 0.226 62.567 62.300 0.069 0.000 0.937 271 V CB 0.860 32.545 31.823 -0.230 0.000 0.999 271 V HN 0.273 nan 8.190 nan 0.000 0.472 272 V N 6.938 126.905 119.914 0.087 0.000 5.771 272 V HA -0.162 3.958 4.120 0.001 0.000 0.180 272 V C -1.301 174.814 176.094 0.035 0.000 0.710 272 V CA -0.003 62.328 62.300 0.050 0.000 0.522 272 V CB -1.855 29.977 31.823 0.015 0.000 0.231 272 V HN 0.841 nan 8.190 nan 0.000 0.424 273 P HA 0.265 nan 4.420 nan 0.000 0.274 273 P C 0.097 177.412 177.300 0.026 0.000 1.246 273 P CA -0.250 62.874 63.100 0.039 0.000 0.795 273 P CB 0.854 32.587 31.700 0.055 0.000 1.006 274 E N 1.643 121.853 120.200 0.017 0.000 1.972 274 E HA 0.052 4.402 4.350 0.001 0.000 0.292 274 E C 0.067 176.675 176.600 0.014 0.000 1.193 274 E CA -0.259 56.148 56.400 0.012 0.000 1.228 274 E CB -1.202 28.502 29.700 0.006 0.000 1.167 274 E HN 0.335 nan 8.360 nan 0.000 0.479 275 N N 0.394 119.104 118.700 0.018 0.000 2.813 275 N HA 0.215 4.955 4.740 0.001 0.000 0.320 275 N C 0.323 175.842 175.510 0.014 0.000 1.315 275 N CA -0.649 52.411 53.050 0.017 0.000 0.871 275 N CB 0.276 38.776 38.487 0.022 0.000 1.241 275 N HN 0.105 nan 8.380 nan 0.000 0.602 276 Q N -1.154 118.654 119.800 0.013 0.000 2.779 276 Q HA 0.151 4.491 4.340 0.001 0.000 0.187 276 Q C 0.185 176.193 176.000 0.013 0.000 1.187 276 Q CA 0.645 56.455 55.803 0.011 0.000 1.274 276 Q CB -0.188 28.556 28.738 0.010 0.000 1.504 276 Q HN 0.778 nan 8.270 nan 0.000 0.683 277 C N -1.532 117.775 119.300 0.012 0.000 4.912 277 C HA -0.249 4.212 4.460 0.001 0.000 0.296 277 C C 1.341 176.339 174.990 0.014 0.000 1.927 277 C CA 0.322 59.348 59.018 0.014 0.000 1.969 277 C CB -2.372 25.379 27.740 0.018 0.000 2.397 277 C HN 0.796 nan 8.230 nan 0.000 0.584 278 A N -1.063 121.764 122.820 0.012 0.000 2.503 278 A HA 0.500 4.820 4.320 0.001 0.000 0.263 278 A C 1.311 178.899 177.584 0.007 0.000 1.360 278 A CA 0.616 52.659 52.037 0.009 0.000 0.969 278 A CB -0.265 18.740 19.000 0.008 0.000 1.000 278 A HN 0.524 nan 8.150 nan 0.000 0.530 279 M N -1.211 118.393 119.600 0.007 0.000 2.333 279 M HA 0.176 4.656 4.480 0.001 0.000 0.257 279 M C 1.176 177.480 176.300 0.006 0.000 1.078 279 M CA 0.513 55.816 55.300 0.006 0.000 1.005 279 M CB -0.603 32.000 32.600 0.006 0.000 1.444 279 M HN 0.379 nan 8.290 nan 0.000 0.496 280 K N 0.335 120.739 120.400 0.007 0.000 2.296 280 K HA 0.047 4.367 4.320 0.001 0.000 0.200 280 K C 1.888 178.491 176.600 0.004 0.000 1.048 280 K CA 0.627 56.918 56.287 0.007 0.000 0.966 280 K CB 0.112 32.617 32.500 0.009 0.000 0.754 280 K HN 0.288 nan 8.250 nan 0.000 0.466 281 R N 0.673 121.175 120.500 0.003 0.000 2.189 281 R HA 0.010 4.350 4.340 0.001 0.000 0.223 281 R C 1.717 178.018 176.300 0.000 0.000 1.092 281 R CA 0.780 56.880 56.100 0.001 0.000 0.989 281 R CB 0.034 30.334 30.300 0.000 0.000 0.876 281 R HN 0.108 nan 8.270 nan 0.000 0.457 282 R N 0.656 121.157 120.500 0.002 0.000 2.310 282 R HA 0.049 4.389 4.340 0.001 0.000 0.202 282 R C -0.175 176.126 176.300 0.001 0.000 0.933 282 R CA 0.242 56.343 56.100 0.001 0.000 1.054 282 R CB 0.299 30.600 30.300 0.002 0.000 0.985 282 R HN 0.245 nan 8.270 nan 0.000 0.489 283 E N 1.765 121.966 120.200 0.002 0.000 2.105 283 E HA 0.110 4.460 4.350 0.001 0.000 0.285 283 E C -0.432 176.168 176.600 0.001 0.000 1.055 283 E CA 0.095 56.496 56.400 0.002 0.000 0.843 283 E CB 1.005 30.707 29.700 0.003 0.000 1.067 283 E HN 0.035 nan 8.360 nan 0.000 0.398 284 K N 0.000 120.400 120.400 0.001 0.000 2.780 284 K HA 0.000 4.320 4.320 0.001 0.000 0.191 284 K CA 0.000 56.287 56.287 0.000 0.000 0.838 284 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 284 K HN 0.000 nan 8.250 nan 0.000 0.543