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 1q4q_1_F DATA FIRST_RESID 216 DATA SEQUENCE YFPQYPEYAI ETARLRTFEA WPRNLKQKPH QLAEAGFFYT GVGDRVRCFS DATA SEQUENCE CGGGLMDWND NDEPWEQHAL WLSQCRFVKL MKGQLYIDTV AAKP 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 216 Y HA 0.000 nan 4.550 nan 0.000 0.201 216 Y C 0.000 175.922 175.900 0.037 0.000 1.272 216 Y CA 0.000 58.118 58.100 0.031 0.000 1.940 216 Y CB 0.000 38.449 38.460 -0.019 0.000 1.050 217 F N 2.649 122.150 119.950 -0.749 0.000 2.740 217 F HA 0.268 4.795 4.527 -0.000 0.000 0.288 217 F C -2.731 172.694 175.800 -0.625 0.000 0.894 217 F CA -1.122 56.531 58.000 -0.579 0.000 1.135 217 F CB 0.559 39.428 39.000 -0.218 0.000 1.414 217 F HN 0.224 nan 8.300 nan 0.000 0.739 218 P HA 0.099 nan 4.420 nan 0.000 0.263 218 P C 0.575 177.880 177.300 0.008 0.000 1.195 218 P CA 0.186 63.225 63.100 -0.102 0.000 0.762 218 P CB 1.014 32.834 31.700 0.200 0.000 0.799 219 Q N 3.153 122.947 119.800 -0.010 0.000 2.133 219 Q HA -0.187 4.153 4.340 0.000 0.000 0.208 219 Q C -0.276 175.552 176.000 -0.287 0.000 0.991 219 Q CA 1.872 57.596 55.803 -0.132 0.000 0.867 219 Q CB -0.269 28.441 28.738 -0.048 0.000 0.911 219 Q HN 0.530 nan 8.270 nan 0.000 0.417 220 Y N -1.379 119.052 120.300 0.219 0.000 2.863 220 Y HA 0.313 4.863 4.550 -0.000 0.000 0.348 220 Y C -1.960 174.072 175.900 0.220 0.000 1.028 220 Y CA -2.529 55.714 58.100 0.238 0.000 1.213 220 Y CB 1.416 40.113 38.460 0.395 0.000 1.120 220 Y HN 0.133 nan 8.280 nan 0.000 0.598 221 P HA -0.238 nan 4.420 nan 0.000 0.217 221 P C 1.457 178.761 177.300 0.007 0.000 1.148 221 P CA 1.692 64.869 63.100 0.128 0.000 0.828 221 P CB 0.391 32.135 31.700 0.074 0.000 0.783 222 E N -0.711 119.431 120.200 -0.097 0.000 2.160 222 E HA -0.211 4.139 4.350 0.000 0.000 0.195 222 E C 0.809 177.060 176.600 -0.583 0.000 0.991 222 E CA 1.507 57.682 56.400 -0.374 0.000 0.810 222 E CB -1.198 28.170 29.700 -0.553 0.000 0.742 222 E HN 0.416 nan 8.360 nan 0.000 0.466 223 Y N 0.368 120.607 120.300 -0.101 0.000 2.571 223 Y HA 0.456 5.006 4.550 0.000 0.000 0.275 223 Y C 2.139 177.779 175.900 -0.433 0.000 1.179 223 Y CA 0.019 58.005 58.100 -0.189 0.000 1.242 223 Y CB 0.483 38.830 38.460 -0.188 0.000 1.126 223 Y HN 0.126 nan 8.280 nan 0.000 0.524 224 A N 0.173 122.778 122.820 -0.359 0.000 2.019 224 A HA -0.069 4.251 4.320 0.000 0.000 0.219 224 A C 0.886 178.108 177.584 -0.604 0.000 1.164 224 A CA 0.984 52.580 52.037 -0.734 0.000 0.644 224 A CB -0.282 18.604 19.000 -0.190 0.000 0.805 224 A HN 0.204 nan 8.150 nan 0.000 0.449 225 I N 0.144 120.527 120.570 -0.312 0.000 2.353 225 I HA 0.114 4.284 4.170 0.000 0.000 0.293 225 I C 1.384 177.425 176.117 -0.127 0.000 0.992 225 I CA -0.262 60.932 61.300 -0.177 0.000 1.268 225 I CB 1.049 38.992 38.000 -0.096 0.000 1.387 225 I HN 0.487 nan 8.210 nan 0.000 0.478 226 E N 3.636 123.791 120.200 -0.075 0.000 2.049 226 E HA -0.233 4.117 4.350 0.000 0.000 0.198 226 E C 1.257 177.875 176.600 0.031 0.000 1.007 226 E CA 2.364 58.759 56.400 -0.009 0.000 0.809 226 E CB 0.396 30.114 29.700 0.031 0.000 0.749 226 E HN 0.723 nan 8.360 nan 0.000 0.450 227 T N 0.893 115.460 114.554 0.023 0.000 2.699 227 T HA -0.215 4.135 4.350 0.000 0.000 0.268 227 T C 1.864 176.603 174.700 0.065 0.000 1.036 227 T CA 1.629 63.751 62.100 0.037 0.000 1.147 227 T CB -0.404 68.476 68.868 0.019 0.000 0.862 227 T HN 0.380 nan 8.240 nan 0.000 0.446 228 A N 1.818 124.670 122.820 0.054 0.000 1.902 228 A HA -0.144 4.176 4.320 0.000 0.000 0.217 228 A C 2.411 180.144 177.584 0.248 0.000 1.181 228 A CA 1.427 53.522 52.037 0.097 0.000 0.623 228 A CB -0.497 18.500 19.000 -0.004 0.000 0.818 228 A HN 0.421 nan 8.150 nan 0.000 0.443 229 R N -0.718 119.930 120.500 0.246 0.000 2.081 229 R HA -0.057 4.283 4.340 0.000 0.000 0.235 229 R C 2.131 178.634 176.300 0.339 0.000 1.131 229 R CA 1.373 57.645 56.100 0.286 0.000 0.960 229 R CB -0.636 29.806 30.300 0.237 0.000 0.856 229 R HN 0.506 nan 8.270 nan 0.000 0.436 230 L N 0.663 122.028 121.223 0.237 0.000 2.012 230 L HA -0.218 4.122 4.340 0.000 0.000 0.210 230 L C 2.575 179.610 176.870 0.275 0.000 1.073 230 L CA 1.510 56.480 54.840 0.217 0.000 0.748 230 L CB -0.324 41.788 42.059 0.088 0.000 0.891 230 L HN 0.199 nan 8.230 nan 0.000 0.431 231 R N -0.699 119.920 120.500 0.198 0.000 2.193 231 R HA -0.134 4.206 4.340 0.000 0.000 0.229 231 R C 2.167 178.573 176.300 0.176 0.000 1.110 231 R CA 1.687 57.885 56.100 0.164 0.000 0.988 231 R CB -0.664 29.707 30.300 0.120 0.000 0.871 231 R HN 0.555 nan 8.270 nan 0.000 0.458 232 T N -1.788 112.872 114.554 0.175 0.000 2.995 232 T HA -0.069 4.281 4.350 0.000 0.000 0.269 232 T C 1.210 175.949 174.700 0.064 0.000 1.091 232 T CA 0.657 62.791 62.100 0.056 0.000 1.128 232 T CB -0.213 68.579 68.868 -0.126 0.000 0.891 232 T HN 0.075 nan 8.240 nan 0.000 0.492 233 F N 1.899 121.919 119.950 0.117 0.000 2.697 233 F HA 0.363 4.889 4.527 -0.000 0.000 0.297 233 F C 1.960 177.831 175.800 0.119 0.000 1.203 233 F CA -0.710 57.323 58.000 0.054 0.000 1.421 233 F CB -0.552 38.322 39.000 -0.210 0.000 1.033 233 F HN 0.302 nan 8.300 nan 0.000 0.512 234 E N 1.219 121.576 120.200 0.262 0.000 2.058 234 E HA -0.226 4.124 4.350 0.000 0.000 0.194 234 E C 1.963 178.683 176.600 0.200 0.000 0.997 234 E CA 1.334 57.852 56.400 0.197 0.000 0.801 234 E CB 0.028 29.818 29.700 0.150 0.000 0.746 234 E HN 0.346 nan 8.360 nan 0.000 0.450 235 A N 0.610 123.587 122.820 0.261 0.000 2.415 235 A HA 0.021 4.341 4.320 0.000 0.000 0.248 235 A C 0.086 177.783 177.584 0.188 0.000 1.299 235 A CA -0.624 51.551 52.037 0.230 0.000 0.899 235 A CB -0.464 18.681 19.000 0.242 0.000 0.997 235 A HN 0.501 nan 8.150 nan 0.000 0.506 236 W N 2.249 123.449 121.300 -0.167 0.000 2.322 236 W HA 0.201 4.861 4.660 0.000 0.000 0.328 236 W C -2.678 173.722 176.519 -0.198 0.000 1.395 236 W CA -1.781 55.294 57.345 -0.451 0.000 1.267 236 W CB 0.436 29.686 29.460 -0.351 0.000 1.259 236 W HN 0.114 nan 8.180 nan 0.000 0.560 237 P HA -0.043 nan 4.420 nan 0.000 0.261 237 P C 0.583 177.644 177.300 -0.398 0.000 1.173 237 P CA 0.765 63.556 63.100 -0.514 0.000 0.760 237 P CB 0.476 31.809 31.700 -0.611 0.000 0.783 238 R N 2.408 122.804 120.500 -0.174 0.000 2.153 238 R HA -0.066 4.274 4.340 0.000 0.000 0.218 238 R C 1.941 178.194 176.300 -0.079 0.000 1.072 238 R CA 0.806 56.861 56.100 -0.076 0.000 0.990 238 R CB -0.261 30.021 30.300 -0.030 0.000 0.889 238 R HN 0.580 nan 8.270 nan 0.000 0.452 239 N N 0.461 119.094 118.700 -0.111 0.000 2.309 239 N HA -0.102 4.638 4.740 0.000 0.000 0.182 239 N C -0.146 175.312 175.510 -0.086 0.000 1.018 239 N CA 0.197 53.197 53.050 -0.083 0.000 0.876 239 N CB 0.163 38.601 38.487 -0.083 0.000 0.972 239 N HN -0.054 nan 8.380 nan 0.000 0.434 240 L N 2.262 123.392 121.223 -0.156 0.000 2.559 240 L HA -0.065 4.275 4.340 0.000 0.000 0.282 240 L C 1.529 178.388 176.870 -0.018 0.000 1.232 240 L CA 0.661 55.424 54.840 -0.128 0.000 0.885 240 L CB 0.542 42.412 42.059 -0.314 0.000 1.131 240 L HN -0.003 nan 8.230 nan 0.000 0.498 241 K N 1.423 121.828 120.400 0.008 0.000 2.148 241 K HA -0.082 4.238 4.320 0.000 0.000 0.204 241 K C 0.350 176.951 176.600 0.002 0.000 1.050 241 K CA 0.754 57.053 56.287 0.020 0.000 0.942 241 K CB -0.094 32.430 32.500 0.040 0.000 0.724 241 K HN 0.565 nan 8.250 nan 0.000 0.446 242 Q N 1.699 121.494 119.800 -0.008 0.000 2.286 242 Q HA 0.072 4.412 4.340 0.000 0.000 0.267 242 Q C -0.254 175.671 176.000 -0.126 0.000 1.028 242 Q CA 0.315 56.029 55.803 -0.148 0.000 0.901 242 Q CB 0.671 29.177 28.738 -0.388 0.000 1.183 242 Q HN -0.176 nan 8.270 nan 0.000 0.392 243 K N 3.954 124.162 120.400 -0.319 0.000 2.098 243 K HA 0.231 4.551 4.320 0.000 0.000 0.261 243 K C -1.808 174.332 176.600 -0.767 0.000 0.987 243 K CA -2.270 53.780 56.287 -0.394 0.000 0.916 243 K CB 0.469 32.721 32.500 -0.413 0.000 1.039 243 K HN 0.233 nan 8.250 nan 0.000 0.455 244 P HA -0.195 nan 4.420 nan 0.000 0.216 244 P C 1.030 177.719 177.300 -1.017 0.000 1.153 244 P CA 1.643 63.934 63.100 -1.348 0.000 0.858 244 P CB 0.010 31.274 31.700 -0.727 0.000 0.789 245 H N -1.170 117.599 119.070 -0.502 0.000 2.389 245 H HA -0.065 4.492 4.556 0.000 0.000 0.299 245 H C 1.820 176.971 175.328 -0.295 0.000 1.081 245 H CA 1.223 57.079 56.048 -0.321 0.000 1.345 245 H CB -1.292 28.366 29.762 -0.173 0.000 1.393 245 H HN 0.164 nan 8.280 nan 0.000 0.520 246 Q N 0.543 119.822 119.800 -0.869 0.000 2.046 246 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 246 Q C 2.471 178.208 176.000 -0.440 0.000 0.975 246 Q CA 1.566 57.059 55.803 -0.516 0.000 0.836 246 Q CB -0.077 28.354 28.738 -0.511 0.000 0.896 246 Q HN 0.439 nan 8.270 nan 0.000 0.428 247 L N 0.362 121.214 121.223 -0.618 0.000 2.012 247 L HA -0.221 4.119 4.340 0.000 0.000 0.210 247 L C 2.507 179.220 176.870 -0.262 0.000 1.073 247 L CA 1.237 55.777 54.840 -0.501 0.000 0.748 247 L CB -0.561 40.946 42.059 -0.918 0.000 0.891 247 L HN 0.241 nan 8.230 nan 0.000 0.431 248 A N -0.498 122.076 122.820 -0.409 0.000 1.969 248 A HA -0.199 4.121 4.320 0.000 0.000 0.218 248 A C 2.146 179.700 177.584 -0.051 0.000 1.169 248 A CA 1.501 53.471 52.037 -0.111 0.000 0.635 248 A CB -0.399 18.535 19.000 -0.110 0.000 0.810 248 A HN 0.448 nan 8.150 nan 0.000 0.445 249 E N -0.259 119.882 120.200 -0.099 0.000 2.150 249 E HA -0.042 4.308 4.350 0.000 0.000 0.193 249 E C 1.813 178.331 176.600 -0.138 0.000 0.985 249 E CA 0.857 57.263 56.400 0.010 0.000 0.814 249 E CB -0.193 29.546 29.700 0.065 0.000 0.752 249 E HN 0.599 nan 8.360 nan 0.000 0.466 250 A N -0.057 122.418 122.820 -0.576 0.000 2.259 250 A HA 0.304 4.624 4.320 0.000 0.000 0.208 250 A C 1.548 178.811 177.584 -0.534 0.000 1.201 250 A CA 0.708 51.942 52.037 -1.338 0.000 0.824 250 A CB -0.319 18.013 19.000 -1.113 0.000 0.838 250 A HN 0.316 nan 8.150 nan 0.000 0.485 251 G N -1.925 106.819 108.800 -0.093 0.000 2.157 251 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 251 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 251 G C -0.041 174.815 174.900 -0.072 0.000 0.982 251 G CA 0.068 45.181 45.100 0.021 0.000 0.650 251 G HN 0.375 nan 8.290 nan 0.000 0.527 252 F N 0.337 120.327 119.950 0.067 0.000 2.397 252 F HA 0.729 5.256 4.527 0.000 0.000 0.331 252 F C 0.630 176.508 175.800 0.129 0.000 1.090 252 F CA -1.058 56.931 58.000 -0.019 0.000 1.065 252 F CB 1.088 40.021 39.000 -0.112 0.000 1.184 252 F HN 0.171 nan 8.300 nan 0.000 0.499 253 F N 0.965 120.962 119.950 0.077 0.000 2.577 253 F HA 0.538 5.065 4.527 0.000 0.000 0.318 253 F C -1.458 173.998 175.800 -0.574 0.000 1.065 253 F CA -1.829 55.988 58.000 -0.306 0.000 0.929 253 F CB 0.457 39.022 39.000 -0.725 0.000 1.237 253 F HN 0.369 nan 8.300 nan 0.000 0.468 254 Y N 2.266 121.925 120.300 -1.069 0.000 2.377 254 Y HA 0.286 4.836 4.550 -0.000 0.000 0.330 254 Y C 1.551 177.254 175.900 -0.329 0.000 1.108 254 Y CA -0.344 57.227 58.100 -0.882 0.000 1.308 254 Y CB 1.536 39.334 38.460 -1.103 0.000 1.216 254 Y HN 0.895 nan 8.280 nan 0.000 0.518 255 T N 0.729 114.978 114.554 -0.508 0.000 3.088 255 T HA 0.263 4.613 4.350 0.000 0.000 0.259 255 T C 1.387 175.745 174.700 -0.571 0.000 1.122 255 T CA 0.679 62.547 62.100 -0.386 0.000 1.095 255 T CB -0.284 68.417 68.868 -0.278 0.000 0.930 255 T HN 1.218 nan 8.240 nan 0.000 0.508 256 G N 0.500 108.516 108.800 -1.307 0.000 2.279 256 G HA2 -0.208 3.752 3.960 0.000 0.000 0.223 256 G HA3 -0.208 3.752 3.960 0.000 0.000 0.223 256 G C 0.002 174.500 174.900 -0.670 0.000 1.015 256 G CA -0.176 44.324 45.100 -0.999 0.000 0.621 256 G HN 0.720 nan 8.290 nan 0.000 0.506 257 V N 1.887 121.519 119.914 -0.469 0.000 2.427 257 V HA 0.696 4.816 4.120 0.000 0.000 0.286 257 V C 1.654 177.768 176.094 0.032 0.000 1.034 257 V CA 0.417 62.632 62.300 -0.143 0.000 0.893 257 V CB 0.490 32.252 31.823 -0.101 0.000 0.982 257 V HN 1.956 nan 8.190 nan 0.000 0.452 258 G N 4.904 113.752 108.800 0.080 0.000 2.627 258 G HA2 -0.317 3.643 3.960 0.000 0.000 0.312 258 G HA3 -0.317 3.643 3.960 0.000 0.000 0.312 258 G C 0.261 175.233 174.900 0.121 0.000 1.299 258 G CA 0.693 45.833 45.100 0.067 0.000 0.989 258 G HN 1.104 nan 8.290 nan 0.000 0.547 259 D N 0.493 120.926 120.400 0.055 0.000 2.615 259 D HA 0.268 4.908 4.640 0.000 0.000 0.236 259 D C 0.747 177.319 176.300 0.454 0.000 1.233 259 D CA -0.268 53.752 54.000 0.032 0.000 0.829 259 D CB -0.211 40.554 40.800 -0.059 0.000 1.024 259 D HN 0.589 nan 8.370 nan 0.000 0.490 260 R N 0.412 121.160 120.500 0.413 0.000 2.221 260 R HA 0.511 4.851 4.340 0.000 0.000 0.327 260 R C -0.044 176.369 176.300 0.188 0.000 1.033 260 R CA -0.712 55.532 56.100 0.240 0.000 0.887 260 R CB 1.702 32.042 30.300 0.065 0.000 1.057 260 R HN 0.124 nan 8.270 nan 0.000 0.455 261 V N -0.017 119.907 119.914 0.017 0.000 3.001 261 V HA 0.684 4.804 4.120 0.000 0.000 0.314 261 V C -0.279 175.598 176.094 -0.362 0.000 1.099 261 V CA -1.224 60.929 62.300 -0.244 0.000 0.989 261 V CB 2.384 34.017 31.823 -0.317 0.000 1.040 261 V HN 0.699 nan 8.190 nan 0.000 0.434 262 R N 0.664 120.776 120.500 -0.648 0.000 2.686 262 R HA 0.615 4.955 4.340 0.000 0.000 0.283 262 R C -1.193 174.932 176.300 -0.291 0.000 0.978 262 R CA -0.453 55.337 56.100 -0.517 0.000 0.897 262 R CB 1.926 31.727 30.300 -0.831 0.000 1.192 262 R HN 1.045 nan 8.270 nan 0.000 0.457 263 C N 4.831 124.168 119.300 0.060 0.000 2.576 263 C HA 0.172 4.632 4.460 0.000 0.000 0.401 263 C C 1.970 177.051 174.990 0.152 0.000 1.314 263 C CA -0.574 58.419 59.018 -0.041 0.000 1.855 263 C CB -1.038 26.651 27.740 -0.085 0.000 2.537 263 C HN 0.928 nan 8.230 nan 0.000 0.578 264 F N 4.234 124.323 119.950 0.232 0.000 2.333 264 F HA 0.035 4.562 4.527 0.000 0.000 0.300 264 F C 1.999 178.014 175.800 0.358 0.000 1.083 264 F CA 1.631 59.900 58.000 0.449 0.000 1.395 264 F CB -0.659 38.524 39.000 0.304 0.000 1.056 264 F HN 0.564 nan 8.300 nan 0.000 0.529 265 S N 0.360 115.532 115.700 -0.879 0.000 2.324 265 S HA -0.118 4.352 4.470 0.000 0.000 0.210 265 S C 2.122 176.688 174.600 -0.057 0.000 1.027 265 S CA 0.779 58.646 58.200 -0.555 0.000 0.945 265 S CB -0.958 61.871 63.200 -0.620 0.000 0.908 265 S HN 0.648 nan 8.310 nan 0.000 0.496 266 C N 1.501 120.825 119.300 0.040 0.000 2.539 266 C HA 0.556 5.016 4.460 0.000 0.000 0.271 266 C C 1.949 177.043 174.990 0.173 0.000 1.412 266 C CA -0.195 58.906 59.018 0.138 0.000 1.729 266 C CB -1.436 26.421 27.740 0.195 0.000 1.739 266 C HN 0.887 nan 8.230 nan 0.000 0.570 267 G N 0.666 109.612 108.800 0.244 0.000 2.244 267 G HA2 -0.040 3.920 3.960 0.000 0.000 0.274 267 G HA3 -0.040 3.920 3.960 0.000 0.000 0.274 267 G C 0.478 175.538 174.900 0.266 0.000 1.002 267 G CA 0.442 45.784 45.100 0.404 0.000 0.740 267 G HN 1.270 nan 8.290 nan 0.000 0.516 268 G N -0.279 108.645 108.800 0.207 0.000 2.390 268 G HA2 0.664 4.624 3.960 0.000 0.000 0.270 268 G HA3 0.664 4.624 3.960 0.000 0.000 0.270 268 G C 0.447 175.426 174.900 0.131 0.000 1.211 268 G CA 0.398 45.602 45.100 0.172 0.000 0.842 268 G HN 1.101 nan 8.290 nan 0.000 0.519 269 G N 0.538 109.373 108.800 0.058 0.000 2.388 269 G HA2 0.591 4.551 3.960 0.000 0.000 0.330 269 G HA3 0.591 4.551 3.960 0.000 0.000 0.330 269 G C -0.550 174.293 174.900 -0.094 0.000 1.142 269 G CA -0.633 44.450 45.100 -0.028 0.000 0.908 269 G HN 0.605 nan 8.290 nan 0.000 0.473 270 L N 1.749 122.868 121.223 -0.174 0.000 2.370 270 L HA 0.768 5.108 4.340 0.000 0.000 0.266 270 L C 0.166 176.910 176.870 -0.210 0.000 1.002 270 L CA -0.873 53.773 54.840 -0.323 0.000 0.818 270 L CB 2.307 44.065 42.059 -0.503 0.000 1.325 270 L HN 0.755 nan 8.230 nan 0.000 0.418 271 M N -0.391 118.983 119.600 -0.377 0.000 2.813 271 M HA 0.544 5.024 4.480 0.000 0.000 0.270 271 M C -1.540 174.555 176.300 -0.342 0.000 1.267 271 M CA -0.661 54.533 55.300 -0.177 0.000 0.822 271 M CB 2.310 34.866 32.600 -0.074 0.000 1.671 271 M HN 0.425 nan 8.290 nan 0.000 0.468 272 D N -0.193 120.147 120.400 -0.099 0.000 2.718 272 D HA -0.142 4.498 4.640 0.000 0.000 0.242 272 D C -1.811 174.410 176.300 -0.132 0.000 1.123 272 D CA 1.118 55.054 54.000 -0.106 0.000 0.690 272 D CB -1.413 39.288 40.800 -0.165 0.000 1.059 272 D HN 0.637 nan 8.370 nan 0.000 0.429 273 W N 1.003 122.250 121.300 -0.088 0.000 2.238 273 W HA 0.356 5.016 4.660 0.000 0.000 0.321 273 W C 1.342 177.839 176.519 -0.037 0.000 1.293 273 W CA -0.239 57.074 57.345 -0.054 0.000 1.204 273 W CB 0.323 29.782 29.460 -0.003 0.000 1.167 273 W HN -0.001 nan 8.180 nan 0.000 0.553 274 N N 0.919 119.737 118.700 0.195 0.000 2.563 274 N HA 0.180 4.920 4.740 0.000 0.000 0.288 274 N C 0.871 176.471 175.510 0.149 0.000 1.246 274 N CA -0.387 52.739 53.050 0.126 0.000 0.946 274 N CB 0.985 39.516 38.487 0.074 0.000 1.213 274 N HN 0.302 nan 8.380 nan 0.000 0.578 275 D N -0.428 120.031 120.400 0.098 0.000 2.149 275 D HA -0.184 4.456 4.640 0.000 0.000 0.194 275 D C 0.537 176.901 176.300 0.108 0.000 1.001 275 D CA 1.355 55.408 54.000 0.088 0.000 0.849 275 D CB -0.274 40.562 40.800 0.059 0.000 0.939 275 D HN 0.665 nan 8.370 nan 0.000 0.449 276 N N 0.681 119.452 118.700 0.117 0.000 2.268 276 N HA -0.042 4.698 4.740 0.000 0.000 0.204 276 N C -0.550 175.066 175.510 0.177 0.000 1.124 276 N CA 0.002 53.129 53.050 0.128 0.000 0.838 276 N CB 0.326 38.874 38.487 0.102 0.000 0.994 276 N HN -0.011 nan 8.380 nan 0.000 0.489 277 D N 1.673 122.216 120.400 0.240 0.000 2.312 277 D HA 0.064 4.704 4.640 0.000 0.000 0.252 277 D C -0.253 176.287 176.300 0.400 0.000 1.150 277 D CA 0.311 54.516 54.000 0.341 0.000 0.870 277 D CB 1.608 42.679 40.800 0.452 0.000 1.153 277 D HN 0.125 nan 8.370 nan 0.000 0.457 278 E N 3.414 123.843 120.200 0.382 0.000 2.146 278 E HA 0.161 4.511 4.350 0.000 0.000 0.282 278 E C -1.874 175.026 176.600 0.500 0.000 0.989 278 E CA -2.089 54.528 56.400 0.362 0.000 0.799 278 E CB 1.943 31.840 29.700 0.329 0.000 1.088 278 E HN 0.037 nan 8.360 nan 0.000 0.397 279 P HA -0.165 nan 4.420 nan 0.000 0.215 279 P C 0.865 178.522 177.300 0.596 0.000 1.163 279 P CA 1.588 64.955 63.100 0.445 0.000 0.894 279 P CB -0.041 31.686 31.700 0.045 0.000 0.791 280 W N 0.028 121.591 121.300 0.439 0.000 2.338 280 W HA -0.157 4.503 4.660 -0.000 0.000 0.304 280 W C 2.669 179.506 176.519 0.529 0.000 1.212 280 W CA 1.014 58.611 57.345 0.420 0.000 1.264 280 W CB -0.373 29.212 29.460 0.207 0.000 1.142 280 W HN 0.065 nan 8.180 nan 0.000 0.512 281 E N -0.153 120.486 120.200 0.731 0.000 2.072 281 E HA -0.259 4.091 4.350 0.000 0.000 0.191 281 E C 2.175 179.053 176.600 0.464 0.000 0.985 281 E CA 1.291 58.005 56.400 0.523 0.000 0.801 281 E CB -0.065 29.859 29.700 0.372 0.000 0.750 281 E HN 0.134 nan 8.360 nan 0.000 0.452 282 Q N -0.399 119.725 119.800 0.540 0.000 2.167 282 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 282 Q C 1.949 178.372 176.000 0.704 0.000 0.970 282 Q CA 1.472 57.631 55.803 0.593 0.000 0.855 282 Q CB -0.578 28.335 28.738 0.292 0.000 0.911 282 Q HN 0.596 nan 8.270 nan 0.000 0.438 283 H N 0.165 119.604 119.070 0.615 0.000 2.293 283 H HA -0.069 4.487 4.556 0.000 0.000 0.300 283 H C 1.841 177.436 175.328 0.445 0.000 1.082 283 H CA 1.212 57.614 56.048 0.590 0.000 1.308 283 H CB 0.328 30.407 29.762 0.528 0.000 1.375 283 H HN 0.298 nan 8.280 nan 0.000 0.495 284 A N 1.096 124.242 122.820 0.544 0.000 2.015 284 A HA -0.102 4.218 4.320 0.000 0.000 0.219 284 A C 2.360 180.036 177.584 0.153 0.000 1.163 284 A CA 0.831 53.048 52.037 0.301 0.000 0.646 284 A CB -0.470 18.689 19.000 0.265 0.000 0.806 284 A HN 0.460 nan 8.150 nan 0.000 0.448 285 L N -1.662 119.650 121.223 0.148 0.000 2.007 285 L HA -0.087 4.253 4.340 0.000 0.000 0.205 285 L C 1.995 178.732 176.870 -0.222 0.000 1.073 285 L CA 1.930 56.690 54.840 -0.133 0.000 0.744 285 L CB -0.824 41.085 42.059 -0.250 0.000 0.898 285 L HN 0.695 nan 8.230 nan 0.000 0.435 286 W N -0.685 120.675 121.300 0.101 0.000 3.114 286 W HA 0.225 4.885 4.660 -0.000 0.000 0.279 286 W C 1.037 177.627 176.519 0.118 0.000 1.277 286 W CA -0.157 57.233 57.345 0.076 0.000 1.630 286 W CB -0.102 29.374 29.460 0.026 0.000 1.087 286 W HN -0.073 nan 8.180 nan 0.000 0.637 287 L N 1.243 122.703 121.223 0.395 0.000 3.193 287 L HA 0.170 4.510 4.340 0.000 0.000 0.305 287 L C 1.770 178.795 176.870 0.259 0.000 1.299 287 L CA -0.026 55.019 54.840 0.342 0.000 0.904 287 L CB -0.160 42.183 42.059 0.473 0.000 1.331 287 L HN -0.074 nan 8.230 nan 0.000 0.588 288 S N -1.153 114.650 115.700 0.170 0.000 2.402 288 S HA -0.221 4.249 4.470 0.000 0.000 0.233 288 S C 1.643 176.294 174.600 0.084 0.000 1.030 288 S CA 0.919 59.182 58.200 0.105 0.000 1.003 288 S CB -0.102 63.126 63.200 0.046 0.000 0.813 288 S HN 0.485 nan 8.310 nan 0.000 0.477 289 Q N 0.415 120.270 119.800 0.093 0.000 2.436 289 Q HA 0.103 4.443 4.340 0.000 0.000 0.209 289 Q C 1.135 177.188 176.000 0.088 0.000 0.965 289 Q CA 0.225 56.075 55.803 0.079 0.000 0.910 289 Q CB -1.131 27.656 28.738 0.081 0.000 0.980 289 Q HN 0.725 nan 8.270 nan 0.000 0.491 290 C N 1.692 121.058 119.300 0.111 0.000 2.437 290 C HA -0.048 4.412 4.460 0.000 0.000 0.399 290 C C 2.032 177.070 174.990 0.080 0.000 1.478 290 C CA -0.107 58.981 59.018 0.117 0.000 1.538 290 C CB -0.090 27.719 27.740 0.116 0.000 2.506 290 C HN 0.454 nan 8.230 nan 0.000 0.603 291 R N 2.920 123.489 120.500 0.114 0.000 2.092 291 R HA -0.049 4.291 4.340 0.000 0.000 0.231 291 R C 1.788 178.101 176.300 0.021 0.000 1.119 291 R CA 1.980 58.101 56.100 0.034 0.000 0.970 291 R CB -0.358 29.958 30.300 0.027 0.000 0.864 291 R HN 0.894 nan 8.270 nan 0.000 0.440 292 F N 0.115 120.037 119.950 -0.047 0.000 2.146 292 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 292 F C 1.838 177.662 175.800 0.039 0.000 1.096 292 F CA 1.213 59.215 58.000 0.004 0.000 1.275 292 F CB -0.267 38.730 39.000 -0.004 0.000 1.008 292 F HN -0.223 nan 8.300 nan 0.000 0.480 293 V N 0.406 120.319 119.914 -0.002 0.000 2.295 293 V HA -0.306 3.814 4.120 0.000 0.000 0.246 293 V C 2.348 178.356 176.094 -0.145 0.000 1.049 293 V CA 2.150 64.423 62.300 -0.045 0.000 1.024 293 V CB -0.790 31.005 31.823 -0.048 0.000 0.648 293 V HN 0.230 nan 8.190 nan 0.000 0.447 294 K N -0.209 120.138 120.400 -0.088 0.000 2.009 294 K HA -0.218 4.102 4.320 0.000 0.000 0.210 294 K C 2.147 178.653 176.600 -0.157 0.000 1.049 294 K CA 1.792 58.024 56.287 -0.092 0.000 0.929 294 K CB -0.505 31.959 32.500 -0.059 0.000 0.714 294 K HN 0.284 nan 8.250 nan 0.000 0.440 295 L N 0.849 121.962 121.223 -0.183 0.000 1.989 295 L HA -0.209 4.131 4.340 0.000 0.000 0.211 295 L C 2.162 178.866 176.870 -0.276 0.000 1.071 295 L CA 1.808 56.523 54.840 -0.209 0.000 0.749 295 L CB -0.247 41.694 42.059 -0.197 0.000 0.890 295 L HN 0.193 nan 8.230 nan 0.000 0.431 296 M N -1.015 118.331 119.600 -0.424 0.000 2.193 296 M HA -0.058 4.422 4.480 0.000 0.000 0.265 296 M C 2.013 177.969 176.300 -0.574 0.000 1.071 296 M CA 1.444 56.442 55.300 -0.503 0.000 1.140 296 M CB -0.936 31.272 32.600 -0.654 0.000 1.369 296 M HN 0.180 nan 8.290 nan 0.000 0.423 297 K N -0.071 119.925 120.400 -0.674 0.000 2.334 297 K HA 0.311 4.631 4.320 0.000 0.000 0.195 297 K C 0.756 177.151 176.600 -0.342 0.000 1.045 297 K CA 0.670 56.530 56.287 -0.711 0.000 1.004 297 K CB 0.132 32.019 32.500 -1.022 0.000 0.837 297 K HN 0.447 nan 8.250 nan 0.000 0.510 298 G N 1.863 110.531 108.800 -0.220 0.000 2.733 298 G HA2 -0.254 3.706 3.960 0.000 0.000 0.686 298 G HA3 -0.254 3.706 3.960 0.000 0.000 0.686 298 G C 0.307 175.191 174.900 -0.027 0.000 1.373 298 G CA 0.005 45.038 45.100 -0.111 0.000 0.838 298 G HN 0.109 nan 8.290 nan 0.000 0.588 299 Q N 0.017 119.800 119.800 -0.028 0.000 2.050 299 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 299 Q C 2.871 178.870 176.000 -0.002 0.000 0.980 299 Q CA 2.542 58.337 55.803 -0.013 0.000 0.840 299 Q CB -0.311 28.413 28.738 -0.023 0.000 0.898 299 Q HN 0.697 nan 8.270 nan 0.000 0.424 300 L N -0.738 120.484 121.223 -0.001 0.000 2.043 300 L HA -0.256 4.084 4.340 0.000 0.000 0.212 300 L C 2.237 179.116 176.870 0.015 0.000 1.075 300 L CA 1.787 56.627 54.840 -0.000 0.000 0.752 300 L CB -0.738 41.321 42.059 -0.000 0.000 0.891 300 L HN 0.353 nan 8.230 nan 0.000 0.432 301 Y N 0.850 121.100 120.300 -0.082 0.000 2.097 301 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 301 Y C 2.406 178.273 175.900 -0.055 0.000 1.152 301 Y CA 1.605 59.656 58.100 -0.082 0.000 1.136 301 Y CB -0.257 38.121 38.460 -0.137 0.000 0.975 301 Y HN 0.002 nan 8.280 nan 0.000 0.498 302 I N 0.188 120.715 120.570 -0.072 0.000 2.127 302 I HA -0.350 3.820 4.170 0.000 0.000 0.241 302 I C 1.998 178.021 176.117 -0.157 0.000 1.075 302 I CA 1.810 63.032 61.300 -0.132 0.000 1.334 302 I CB -0.627 37.367 38.000 -0.010 0.000 1.040 302 I HN 0.209 nan 8.210 nan 0.000 0.405 303 D N 0.493 120.834 120.400 -0.098 0.000 2.182 303 D HA -0.143 4.497 4.640 0.000 0.000 0.201 303 D C 2.192 178.427 176.300 -0.108 0.000 0.986 303 D CA 1.634 55.582 54.000 -0.087 0.000 0.847 303 D CB -0.421 40.346 40.800 -0.055 0.000 0.942 303 D HN 0.349 nan 8.370 nan 0.000 0.467 304 T N 0.343 114.817 114.554 -0.133 0.000 2.896 304 T HA -0.032 4.318 4.350 0.000 0.000 0.263 304 T C 2.283 176.883 174.700 -0.168 0.000 1.050 304 T CA 0.254 62.278 62.100 -0.128 0.000 1.140 304 T CB -0.134 68.670 68.868 -0.106 0.000 0.877 304 T HN -0.028 nan 8.240 nan 0.000 0.457 305 V N 1.820 121.572 119.914 -0.271 0.000 2.343 305 V HA -0.176 3.944 4.120 0.000 0.000 0.247 305 V C 2.877 178.863 176.094 -0.180 0.000 1.051 305 V CA 1.804 63.947 62.300 -0.263 0.000 1.036 305 V CB -1.071 30.520 31.823 -0.387 0.000 0.654 305 V HN 0.529 nan 8.190 nan 0.000 0.451 306 A N -0.000 122.718 122.820 -0.169 0.000 1.930 306 A HA 0.007 4.327 4.320 0.000 0.000 0.217 306 A C 2.043 179.559 177.584 -0.114 0.000 1.175 306 A CA 1.319 53.271 52.037 -0.143 0.000 0.627 306 A CB -0.661 18.267 19.000 -0.121 0.000 0.815 306 A HN 0.640 nan 8.150 nan 0.000 0.443 307 A N -0.166 122.594 122.820 -0.099 0.000 2.088 307 A HA 0.140 4.460 4.320 0.000 0.000 0.218 307 A C 1.092 178.636 177.584 -0.067 0.000 1.420 307 A CA 0.466 52.458 52.037 -0.075 0.000 1.371 307 A CB -0.602 18.359 19.000 -0.065 0.000 0.788 307 A HN 0.571 nan 8.150 nan 0.000 0.575 308 K N -0.168 120.187 120.400 -0.075 0.000 2.552 308 K HA 0.474 4.794 4.320 0.000 0.000 0.288 308 K C -1.383 175.185 176.600 -0.053 0.000 0.976 308 K CA -1.378 54.873 56.287 -0.060 0.000 1.407 308 K CB -0.774 31.686 32.500 -0.066 0.000 1.832 308 K HN 0.165 nan 8.250 nan 0.000 0.806 309 P HA 0.000 nan 4.420 nan 0.000 0.216 309 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 309 P CB 0.000 31.669 31.700 -0.052 0.000 0.726