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 1oj8_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWDTFQKKHL TDTKKVKcDV EMKKALFDcK KTNTFIFARP PRVQALcKNI DATA SEQUENCE KNNTNVLSRD VFYLPQcNRK KLPcHYRLDG STNTIcLTcM KELPIHFAGV DATA SEQUENCE GKcP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.385 176.300 0.142 0.000 2.045 2 D CA 0.000 54.025 54.000 0.042 0.000 0.868 2 D CB 0.000 40.828 40.800 0.047 0.000 0.688 3 W N 1.130 122.413 121.300 -0.028 0.000 2.358 3 W HA -0.164 4.495 4.660 -0.000 0.000 0.303 3 W C 1.233 177.799 176.519 0.078 0.000 1.208 3 W CA 2.158 59.508 57.345 0.009 0.000 1.274 3 W CB 0.047 29.488 29.460 -0.030 0.000 1.138 3 W HN 0.585 nan 8.180 nan 0.000 0.515 4 D N -0.087 120.256 120.400 -0.094 0.000 2.097 4 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 4 D C 2.110 178.294 176.300 -0.193 0.000 0.989 4 D CA 2.588 56.441 54.000 -0.245 0.000 0.827 4 D CB -0.313 40.418 40.800 -0.115 0.000 0.966 4 D HN -0.079 nan 8.370 nan 0.000 0.456 5 T N -0.490 114.011 114.554 -0.088 0.000 2.788 5 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 5 T C 1.601 176.249 174.700 -0.087 0.000 1.044 5 T CA 0.837 62.878 62.100 -0.098 0.000 1.139 5 T CB -0.528 68.305 68.868 -0.058 0.000 0.867 5 T HN 0.218 nan 8.240 nan 0.000 0.454 6 F N 2.018 121.896 119.950 -0.119 0.000 2.102 6 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 6 F C 2.476 178.205 175.800 -0.119 0.000 1.105 6 F CA 1.406 59.394 58.000 -0.020 0.000 1.239 6 F CB -0.348 38.704 39.000 0.087 0.000 0.991 6 F HN 0.123 nan 8.300 nan 0.000 0.474 7 Q N 0.194 119.852 119.800 -0.237 0.000 2.084 7 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 7 Q C 2.193 178.037 176.000 -0.260 0.000 0.978 7 Q CA 1.853 57.445 55.803 -0.352 0.000 0.844 7 Q CB -0.251 28.162 28.738 -0.542 0.000 0.898 7 Q HN 0.437 nan 8.270 nan 0.000 0.426 8 K N 0.738 120.997 120.400 -0.235 0.000 2.057 8 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 8 K C 1.985 178.507 176.600 -0.129 0.000 1.049 8 K CA 1.072 57.264 56.287 -0.159 0.000 0.931 8 K CB 0.051 32.442 32.500 -0.181 0.000 0.714 8 K HN 0.082 nan 8.250 nan 0.000 0.440 9 K N -0.389 119.814 120.400 -0.328 0.000 2.167 9 K HA -0.032 4.288 4.320 -0.001 0.000 0.203 9 K C 1.173 177.319 176.600 -0.757 0.000 1.052 9 K CA 0.842 56.835 56.287 -0.490 0.000 0.956 9 K CB 0.205 32.239 32.500 -0.778 0.000 0.735 9 K HN 0.303 nan 8.250 nan 0.000 0.451 10 H N -0.654 118.184 119.070 -0.387 0.000 2.923 10 H HA 0.289 4.844 4.556 -0.001 0.000 0.268 10 H C -0.060 175.119 175.328 -0.247 0.000 1.148 10 H CA -0.084 55.687 56.048 -0.462 0.000 1.146 10 H CB 0.710 29.978 29.762 -0.824 0.000 1.607 10 H HN -0.033 nan 8.280 nan 0.000 0.566 11 L N 0.612 121.831 121.223 -0.006 0.000 2.342 11 L HA 0.505 4.844 4.340 -0.001 0.000 0.271 11 L C 0.120 177.086 176.870 0.159 0.000 1.008 11 L CA -0.491 54.383 54.840 0.057 0.000 0.818 11 L CB 2.619 44.660 42.059 -0.030 0.000 1.296 11 L HN -0.074 nan 8.230 nan 0.000 0.427 12 T N -0.999 113.634 114.554 0.132 0.000 2.933 12 T HA 0.249 4.599 4.350 -0.001 0.000 0.305 12 T C -0.369 174.363 174.700 0.053 0.000 1.092 12 T CA -0.577 61.571 62.100 0.078 0.000 1.008 12 T CB 1.399 70.296 68.868 0.047 0.000 1.102 12 T HN 0.763 nan 8.240 nan 0.000 0.469 13 D N 1.819 122.233 120.400 0.023 0.000 2.349 13 D HA 0.175 4.814 4.640 -0.001 0.000 0.214 13 D C 0.581 177.003 176.300 0.202 0.000 1.063 13 D CA -0.011 53.977 54.000 -0.021 0.000 0.847 13 D CB 0.441 41.223 40.800 -0.030 0.000 0.933 13 D HN 0.398 nan 8.370 nan 0.000 0.513 14 T N -0.793 113.930 114.554 0.282 0.000 2.900 14 T HA 0.356 4.705 4.350 -0.001 0.000 0.295 14 T C 0.441 175.287 174.700 0.243 0.000 1.044 14 T CA -0.691 61.580 62.100 0.285 0.000 0.995 14 T CB 1.772 70.688 68.868 0.081 0.000 1.072 14 T HN -0.185 nan 8.240 nan 0.000 0.473 15 K N 1.676 122.096 120.400 0.034 0.000 2.186 15 K HA 0.158 4.477 4.320 -0.001 0.000 0.202 15 K C 0.457 177.074 176.600 0.028 0.000 1.052 15 K CA 0.678 56.937 56.287 -0.047 0.000 0.965 15 K CB 0.185 32.465 32.500 -0.367 0.000 0.746 15 K HN 0.374 nan 8.250 nan 0.000 0.457 16 K N 2.362 122.750 120.400 -0.020 0.000 2.222 16 K HA 0.179 4.498 4.320 -0.001 0.000 0.243 16 K C -0.846 175.714 176.600 -0.066 0.000 1.160 16 K CA -0.246 56.023 56.287 -0.029 0.000 1.090 16 K CB 0.941 33.422 32.500 -0.032 0.000 1.694 16 K HN -0.140 nan 8.250 nan 0.000 0.361 17 V N 2.656 122.502 119.914 -0.114 0.000 2.637 17 V HA 0.001 4.120 4.120 -0.001 0.000 0.296 17 V C 0.493 176.483 176.094 -0.172 0.000 1.046 17 V CA -0.247 61.914 62.300 -0.232 0.000 1.066 17 V CB 0.646 32.196 31.823 -0.456 0.000 0.968 17 V HN 0.452 nan 8.190 nan 0.000 0.483 18 K N 3.403 123.703 120.400 -0.167 0.000 2.142 18 K HA 0.238 4.557 4.320 -0.001 0.000 0.250 18 K C 0.705 177.217 176.600 -0.148 0.000 1.148 18 K CA -0.065 56.155 56.287 -0.112 0.000 1.040 18 K CB -0.411 32.042 32.500 -0.078 0.000 1.569 18 K HN 0.766 nan 8.250 nan 0.000 0.361 19 c N 0.800 119.306 118.600 -0.157 0.000 2.398 19 c HA -0.169 4.401 4.570 -0.001 0.000 0.276 19 c C 1.785 175.720 174.090 -0.258 0.000 1.222 19 c CA 0.956 57.137 56.329 -0.247 0.000 1.746 19 c CB -0.258 42.138 42.510 -0.189 0.000 2.039 19 c HN 0.738 nan 8.230 nan 0.000 0.470 20 D N 0.195 120.554 120.400 -0.069 0.000 2.218 20 D HA -0.076 4.563 4.640 -0.001 0.000 0.204 20 D C 2.071 178.374 176.300 0.004 0.000 0.976 20 D CA 0.776 54.799 54.000 0.039 0.000 0.853 20 D CB -0.179 40.709 40.800 0.146 0.000 0.939 20 D HN 0.316 nan 8.370 nan 0.000 0.481 21 V N 0.896 120.793 119.914 -0.029 0.000 2.346 21 V HA -0.118 4.002 4.120 -0.001 0.000 0.244 21 V C 2.244 178.328 176.094 -0.017 0.000 1.037 21 V CA 1.260 63.552 62.300 -0.013 0.000 1.029 21 V CB -0.224 31.588 31.823 -0.019 0.000 0.663 21 V HN 0.094 nan 8.190 nan 0.000 0.454 22 E N -0.235 119.924 120.200 -0.069 0.000 2.046 22 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 22 E C 2.195 178.803 176.600 0.013 0.000 0.982 22 E CA 0.968 57.358 56.400 -0.016 0.000 0.800 22 E CB -0.390 29.257 29.700 -0.089 0.000 0.756 22 E HN 0.367 nan 8.360 nan 0.000 0.449 23 M N 1.170 120.615 119.600 -0.258 0.000 2.446 23 M HA -0.132 4.347 4.480 -0.001 0.000 0.263 23 M C 1.875 178.215 176.300 0.067 0.000 1.066 23 M CA 1.210 56.343 55.300 -0.280 0.000 1.087 23 M CB -0.893 31.167 32.600 -0.900 0.000 1.406 23 M HN 0.116 nan 8.290 nan 0.000 0.459 24 K N 0.087 120.536 120.400 0.082 0.000 2.486 24 K HA 0.052 4.371 4.320 -0.001 0.000 0.194 24 K C 0.364 177.036 176.600 0.120 0.000 1.033 24 K CA 0.273 56.630 56.287 0.117 0.000 1.004 24 K CB -0.012 32.543 32.500 0.093 0.000 0.798 24 K HN 0.165 nan 8.250 nan 0.000 0.495 25 K N 0.951 121.447 120.400 0.160 0.000 2.382 25 K HA 0.099 4.418 4.320 -0.001 0.000 0.275 25 K C 1.066 177.706 176.600 0.068 0.000 1.009 25 K CA 0.098 56.455 56.287 0.116 0.000 0.970 25 K CB 0.911 33.499 32.500 0.147 0.000 0.934 25 K HN 0.158 nan 8.250 nan 0.000 0.479 26 A N 3.340 126.164 122.820 0.007 0.000 2.032 26 A HA -0.194 4.125 4.320 -0.001 0.000 0.221 26 A C 1.902 179.432 177.584 -0.090 0.000 1.165 26 A CA 1.396 53.422 52.037 -0.020 0.000 0.645 26 A CB -0.423 18.560 19.000 -0.029 0.000 0.807 26 A HN 0.731 nan 8.150 nan 0.000 0.453 27 L N -1.792 119.309 121.223 -0.202 0.000 2.079 27 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 27 L C 1.878 178.414 176.870 -0.556 0.000 1.081 27 L CA 2.139 56.703 54.840 -0.461 0.000 0.752 27 L CB -0.476 41.136 42.059 -0.744 0.000 0.896 27 L HN 0.395 nan 8.230 nan 0.000 0.433 28 F N -1.618 118.308 119.950 -0.040 0.000 2.653 28 F HA 0.203 4.729 4.527 -0.001 0.000 0.288 28 F C 1.058 176.862 175.800 0.005 0.000 1.121 28 F CA 0.123 58.100 58.000 -0.037 0.000 1.384 28 F CB -0.429 38.534 39.000 -0.061 0.000 1.115 28 F HN -0.016 nan 8.300 nan 0.000 0.599 29 D N 0.223 120.726 120.400 0.173 0.000 2.701 29 D HA -0.264 4.375 4.640 -0.001 0.000 0.235 29 D C 0.068 176.462 176.300 0.155 0.000 1.155 29 D CA 0.589 54.664 54.000 0.125 0.000 0.649 29 D CB -1.471 39.372 40.800 0.072 0.000 1.050 29 D HN 0.435 nan 8.370 nan 0.000 0.425 30 c N -1.444 117.285 118.600 0.215 0.000 4.268 30 c HA -0.276 4.293 4.570 -0.001 0.000 0.299 30 c C 1.226 175.467 174.090 0.252 0.000 1.429 30 c CA 0.870 57.368 56.329 0.281 0.000 2.018 30 c CB -2.504 40.128 42.510 0.202 0.000 1.277 30 c HN 0.648 nan 8.230 nan 0.000 0.767 31 K N 0.758 121.302 120.400 0.240 0.000 2.187 31 K HA 0.238 4.558 4.320 -0.001 0.000 0.247 31 K C 1.054 177.768 176.600 0.191 0.000 1.019 31 K CA -0.033 56.358 56.287 0.173 0.000 0.893 31 K CB 0.895 33.487 32.500 0.153 0.000 1.025 31 K HN 0.395 nan 8.250 nan 0.000 0.500 32 K N -0.505 119.956 120.400 0.102 0.000 2.057 32 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 32 K C 0.739 177.406 176.600 0.112 0.000 1.049 32 K CA 1.655 57.977 56.287 0.059 0.000 0.931 32 K CB -0.097 32.413 32.500 0.017 0.000 0.714 32 K HN 0.731 nan 8.250 nan 0.000 0.440 33 T N -0.638 113.979 114.554 0.104 0.000 2.889 33 T HA 0.376 4.725 4.350 -0.001 0.000 0.315 33 T C -2.142 172.566 174.700 0.015 0.000 1.291 33 T CA -0.930 61.215 62.100 0.075 0.000 1.028 33 T CB 1.476 70.356 68.868 0.020 0.000 1.235 33 T HN 0.160 nan 8.240 nan 0.000 0.491 34 N N 1.004 119.666 118.700 -0.063 0.000 2.369 34 N HA 0.552 5.292 4.740 -0.001 0.000 0.287 34 N C -1.568 173.815 175.510 -0.213 0.000 1.067 34 N CA -0.372 52.575 53.050 -0.173 0.000 0.888 34 N CB 2.239 40.479 38.487 -0.411 0.000 1.616 34 N HN 0.538 nan 8.380 nan 0.000 0.482 35 T N 2.825 117.296 114.554 -0.139 0.000 2.794 35 T HA 0.515 4.864 4.350 -0.001 0.000 0.280 35 T C -0.748 173.975 174.700 0.037 0.000 0.987 35 T CA -0.149 61.943 62.100 -0.015 0.000 0.993 35 T CB 0.225 69.077 68.868 -0.027 0.000 0.939 35 T HN 0.254 nan 8.240 nan 0.000 0.449 36 F N 1.556 121.613 119.950 0.177 0.000 2.483 36 F HA 0.658 5.184 4.527 -0.001 0.000 0.329 36 F C 0.315 176.197 175.800 0.138 0.000 1.064 36 F CA -1.290 56.799 58.000 0.147 0.000 0.986 36 F CB 1.060 40.096 39.000 0.061 0.000 1.218 36 F HN 0.320 nan 8.300 nan 0.000 0.484 37 I N 1.902 122.623 120.570 0.252 0.000 2.389 37 I HA 0.191 4.361 4.170 -0.001 0.000 0.288 37 I C -0.981 175.294 176.117 0.264 0.000 0.999 37 I CA -0.573 60.813 61.300 0.144 0.000 1.129 37 I CB 1.520 39.419 38.000 -0.169 0.000 1.288 37 I HN 0.453 nan 8.210 nan 0.000 0.444 38 F N 7.585 127.669 119.950 0.225 0.000 2.509 38 F HA 0.637 5.163 4.527 -0.001 0.000 0.350 38 F C 0.310 176.267 175.800 0.262 0.000 1.220 38 F CA 0.025 58.171 58.000 0.243 0.000 1.151 38 F CB -0.043 39.156 39.000 0.331 0.000 1.379 38 F HN 0.555 nan 8.300 nan 0.000 0.610 39 A N 5.558 128.335 122.820 -0.072 0.000 2.597 39 A HA 0.564 4.884 4.320 -0.001 0.000 0.292 39 A C -1.047 176.504 177.584 -0.055 0.000 1.057 39 A CA -1.080 50.939 52.037 -0.030 0.000 0.674 39 A CB 1.156 20.278 19.000 0.202 0.000 1.278 39 A HN 0.640 nan 8.150 nan 0.000 0.416 40 R N 1.082 121.565 120.500 -0.028 0.000 2.531 40 R HA 0.377 4.716 4.340 -0.001 0.000 0.273 40 R C -1.741 174.612 176.300 0.088 0.000 1.070 40 R CA -1.572 54.529 56.100 0.002 0.000 1.112 40 R CB 0.520 30.819 30.300 -0.002 0.000 1.049 40 R HN 0.425 nan 8.270 nan 0.000 0.508 41 P HA -0.143 nan 4.420 nan 0.000 0.215 41 P C -1.613 175.857 177.300 0.283 0.000 1.157 41 P CA 1.550 64.811 63.100 0.267 0.000 0.874 41 P CB -0.547 31.301 31.700 0.247 0.000 0.790 42 P HA -0.174 nan 4.420 nan 0.000 0.216 42 P C 1.623 178.974 177.300 0.085 0.000 1.153 42 P CA 1.560 64.724 63.100 0.108 0.000 0.858 42 P CB -0.301 31.443 31.700 0.074 0.000 0.789 43 R N -0.214 120.351 120.500 0.107 0.000 2.075 43 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 43 R C 1.834 178.212 176.300 0.129 0.000 1.126 43 R CA 1.403 57.578 56.100 0.126 0.000 0.963 43 R CB -0.688 29.718 30.300 0.177 0.000 0.858 43 R HN 0.028 nan 8.270 nan 0.000 0.435 44 V N 0.998 120.987 119.914 0.126 0.000 2.379 44 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 44 V C 2.475 178.554 176.094 -0.024 0.000 1.044 44 V CA 1.942 64.278 62.300 0.060 0.000 1.036 44 V CB -0.633 31.280 31.823 0.151 0.000 0.664 44 V HN 0.460 nan 8.190 nan 0.000 0.453 45 Q N 0.238 120.016 119.800 -0.037 0.000 2.135 45 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 45 Q C 2.213 178.085 176.000 -0.213 0.000 0.981 45 Q CA 1.907 57.527 55.803 -0.304 0.000 0.856 45 Q CB -0.274 28.248 28.738 -0.359 0.000 0.902 45 Q HN 0.637 nan 8.270 nan 0.000 0.425 46 A N 0.642 123.406 122.820 -0.094 0.000 2.019 46 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 46 A C 1.962 179.510 177.584 -0.061 0.000 1.164 46 A CA 0.953 52.951 52.037 -0.065 0.000 0.644 46 A CB -0.585 18.408 19.000 -0.012 0.000 0.805 46 A HN 0.466 nan 8.150 nan 0.000 0.449 47 L N -1.226 119.964 121.223 -0.055 0.000 2.265 47 L HA -0.209 4.130 4.340 -0.001 0.000 0.215 47 L C 1.889 178.710 176.870 -0.080 0.000 1.117 47 L CA 0.728 55.542 54.840 -0.043 0.000 0.782 47 L CB -0.430 41.608 42.059 -0.035 0.000 0.914 47 L HN 0.459 nan 8.230 nan 0.000 0.441 48 c N -0.576 117.942 118.600 -0.137 0.000 2.697 48 c HA 0.043 4.612 4.570 -0.001 0.000 0.267 48 c C 1.421 175.436 174.090 -0.124 0.000 1.278 48 c CA -0.715 55.526 56.329 -0.148 0.000 1.708 48 c CB -1.118 41.257 42.510 -0.224 0.000 1.860 48 c HN 0.213 nan 8.230 nan 0.000 0.589 49 K N 2.178 122.515 120.400 -0.104 0.000 2.416 49 K HA 0.003 4.322 4.320 -0.001 0.000 0.283 49 K C 0.299 176.862 176.600 -0.062 0.000 1.037 49 K CA 0.508 56.744 56.287 -0.084 0.000 0.995 49 K CB 0.090 32.549 32.500 -0.068 0.000 0.938 49 K HN 0.405 nan 8.250 nan 0.000 0.475 50 N N 1.931 120.596 118.700 -0.058 0.000 2.925 50 N HA -0.181 4.559 4.740 -0.001 0.000 0.244 50 N C -0.752 174.734 175.510 -0.041 0.000 1.000 50 N CA 0.803 53.827 53.050 -0.043 0.000 0.895 50 N CB -0.775 37.692 38.487 -0.033 0.000 1.119 50 N HN 0.433 nan 8.380 nan 0.000 0.569 51 I N 1.987 122.526 120.570 -0.052 0.000 2.365 51 I HA 0.144 4.313 4.170 -0.001 0.000 0.291 51 I C 1.093 177.184 176.117 -0.043 0.000 1.004 51 I CA -0.355 60.918 61.300 -0.045 0.000 1.311 51 I CB 0.991 38.958 38.000 -0.055 0.000 1.401 51 I HN -0.144 nan 8.210 nan 0.000 0.491 52 K N 4.815 125.196 120.400 -0.031 0.000 2.436 52 K HA 0.051 4.370 4.320 -0.001 0.000 0.275 52 K C 0.109 176.693 176.600 -0.027 0.000 0.999 52 K CA -0.399 55.872 56.287 -0.026 0.000 0.980 52 K CB 0.337 32.826 32.500 -0.017 0.000 0.919 52 K HN 0.411 nan 8.250 nan 0.000 0.484 53 N N 2.540 121.225 118.700 -0.026 0.000 2.353 53 N HA -0.122 4.617 4.740 -0.001 0.000 0.248 53 N C 0.379 175.884 175.510 -0.009 0.000 1.240 53 N CA 0.546 53.583 53.050 -0.022 0.000 0.862 53 N CB 0.101 38.577 38.487 -0.019 0.000 1.086 53 N HN 0.613 nan 8.380 nan 0.000 0.453 54 N N -1.153 117.546 118.700 -0.000 0.000 2.714 54 N HA -0.201 4.538 4.740 -0.001 0.000 0.250 54 N C -1.070 174.448 175.510 0.012 0.000 1.117 54 N CA 1.424 54.484 53.050 0.018 0.000 0.719 54 N CB -0.859 37.640 38.487 0.019 0.000 1.081 54 N HN 0.776 nan 8.380 nan 0.000 0.557 55 T N -3.497 111.059 114.554 0.003 0.000 2.930 55 T HA 0.593 4.943 4.350 -0.001 0.000 0.290 55 T C -0.093 174.608 174.700 0.002 0.000 1.052 55 T CA -0.982 61.119 62.100 0.001 0.000 1.017 55 T CB 1.584 70.449 68.868 -0.005 0.000 1.137 55 T HN 0.228 nan 8.240 nan 0.000 0.511 56 N N -0.407 118.297 118.700 0.007 0.000 2.492 56 N HA 0.623 5.362 4.740 -0.001 0.000 0.289 56 N C -1.363 174.152 175.510 0.008 0.000 1.133 56 N CA -0.889 52.169 53.050 0.013 0.000 0.961 56 N CB 1.991 40.493 38.487 0.026 0.000 1.186 56 N HN 0.502 nan 8.380 nan 0.000 0.493 57 V N 2.198 122.117 119.914 0.008 0.000 2.841 57 V HA 0.509 4.628 4.120 -0.001 0.000 0.310 57 V C -1.526 174.586 176.094 0.030 0.000 1.090 57 V CA -0.772 61.534 62.300 0.009 0.000 0.930 57 V CB 1.905 33.721 31.823 -0.011 0.000 1.014 57 V HN 0.441 nan 8.190 nan 0.000 0.425 58 L N 6.157 127.405 121.223 0.041 0.000 2.296 58 L HA 0.703 5.042 4.340 -0.001 0.000 0.286 58 L C 0.414 177.332 176.870 0.079 0.000 1.023 58 L CA 0.377 55.257 54.840 0.066 0.000 0.812 58 L CB 1.865 43.961 42.059 0.063 0.000 1.223 58 L HN 0.904 nan 8.230 nan 0.000 0.421 59 S N 4.300 120.072 115.700 0.120 0.000 2.579 59 S HA 0.276 4.745 4.470 -0.001 0.000 0.275 59 S C 0.946 175.628 174.600 0.137 0.000 1.345 59 S CA -0.211 58.089 58.200 0.167 0.000 1.031 59 S CB 0.895 64.300 63.200 0.342 0.000 0.892 59 S HN 0.791 nan 8.310 nan 0.000 0.529 60 R N 0.413 120.976 120.500 0.105 0.000 2.112 60 R HA 0.163 4.503 4.340 -0.001 0.000 0.216 60 R C 0.276 176.606 176.300 0.050 0.000 1.080 60 R CA 0.481 56.620 56.100 0.065 0.000 0.996 60 R CB -0.066 30.259 30.300 0.041 0.000 0.902 60 R HN 0.665 nan 8.270 nan 0.000 0.449 61 D N 0.685 121.109 120.400 0.039 0.000 2.329 61 D HA 0.125 4.764 4.640 -0.001 0.000 0.246 61 D C -0.364 175.868 176.300 -0.112 0.000 1.111 61 D CA -0.161 53.790 54.000 -0.082 0.000 0.941 61 D CB 1.586 42.261 40.800 -0.209 0.000 1.169 61 D HN -0.185 nan 8.370 nan 0.000 0.441 62 V N -0.406 119.384 119.914 -0.206 0.000 2.716 62 V HA 0.702 4.821 4.120 -0.001 0.000 0.304 62 V C -0.511 175.352 176.094 -0.384 0.000 1.053 62 V CA -0.570 61.667 62.300 -0.104 0.000 0.984 62 V CB 1.045 32.866 31.823 -0.003 0.000 1.021 62 V HN 0.325 nan 8.190 nan 0.000 0.467 63 F N 1.180 121.214 119.950 0.139 0.000 2.603 63 F HA 0.560 5.086 4.527 -0.001 0.000 0.317 63 F C -0.566 175.367 175.800 0.223 0.000 1.066 63 F CA -0.895 57.217 58.000 0.187 0.000 0.941 63 F CB 1.789 40.885 39.000 0.161 0.000 1.291 63 F HN 0.683 nan 8.300 nan 0.000 0.472 64 Y N 2.709 123.216 120.300 0.345 0.000 2.316 64 Y HA 0.618 5.167 4.550 -0.001 0.000 0.331 64 Y C -0.952 175.114 175.900 0.277 0.000 1.083 64 Y CA -0.991 57.239 58.100 0.217 0.000 1.206 64 Y CB 0.676 39.186 38.460 0.083 0.000 1.195 64 Y HN 0.412 nan 8.280 nan 0.000 0.497 65 L N 9.445 130.382 121.223 -0.476 0.000 2.408 65 L HA 0.401 4.740 4.340 -0.001 0.000 0.257 65 L C -2.540 174.114 176.870 -0.359 0.000 1.053 65 L CA -2.072 52.638 54.840 -0.217 0.000 0.922 65 L CB 1.004 43.071 42.059 0.013 0.000 1.261 65 L HN 0.533 nan 8.230 nan 0.000 0.458 66 P HA 0.057 nan 4.420 nan 0.000 0.268 66 P C -0.976 176.387 177.300 0.105 0.000 1.204 66 P CA 0.019 63.076 63.100 -0.072 0.000 0.768 66 P CB 0.688 32.436 31.700 0.080 0.000 0.842 67 Q N 2.546 122.385 119.800 0.065 0.000 2.304 67 Q HA 0.409 4.749 4.340 -0.001 0.000 0.270 67 Q C -1.609 174.438 176.000 0.078 0.000 1.035 67 Q CA -0.602 55.252 55.803 0.085 0.000 0.781 67 Q CB 1.071 29.819 28.738 0.016 0.000 1.261 67 Q HN 0.393 nan 8.270 nan 0.000 0.444 68 c N 3.942 122.594 118.600 0.087 0.000 2.325 68 c HA 0.528 5.097 4.570 -0.001 0.000 0.347 68 c C -0.334 173.866 174.090 0.183 0.000 1.263 68 c CA -0.682 55.689 56.329 0.070 0.000 1.806 68 c CB -0.525 41.911 42.510 -0.124 0.000 2.405 68 c HN 0.679 nan 8.230 nan 0.000 0.537 69 N N 2.413 121.245 118.700 0.220 0.000 2.407 69 N HA 0.284 5.024 4.740 -0.001 0.000 0.277 69 N C -0.347 175.168 175.510 0.009 0.000 0.995 69 N CA -0.487 52.647 53.050 0.140 0.000 0.903 69 N CB 1.554 40.062 38.487 0.034 0.000 1.218 69 N HN 0.626 nan 8.380 nan 0.000 0.487 70 R N 1.647 122.014 120.500 -0.223 0.000 2.502 70 R HA -0.026 4.314 4.340 -0.001 0.000 0.292 70 R C 0.930 177.018 176.300 -0.353 0.000 0.998 70 R CA 0.364 56.036 56.100 -0.713 0.000 1.056 70 R CB 0.611 30.551 30.300 -0.600 0.000 0.939 70 R HN 0.413 nan 8.270 nan 0.000 0.411 71 K N 2.807 122.998 120.400 -0.347 0.000 2.344 71 K HA 0.149 4.468 4.320 -0.001 0.000 0.200 71 K C -0.339 176.222 176.600 -0.065 0.000 1.132 71 K CA 1.080 57.277 56.287 -0.149 0.000 0.935 71 K CB 0.637 33.071 32.500 -0.111 0.000 1.089 71 K HN 0.480 nan 8.250 nan 0.000 0.496 72 K N 1.060 121.440 120.400 -0.034 0.000 2.427 72 K HA 0.390 4.709 4.320 -0.001 0.000 0.252 72 K C -0.572 176.019 176.600 -0.015 0.000 0.931 72 K CA -0.575 55.726 56.287 0.023 0.000 0.793 72 K CB 2.492 35.059 32.500 0.112 0.000 1.211 72 K HN -0.100 nan 8.250 nan 0.000 0.426 73 L N 3.717 124.926 121.223 -0.023 0.000 2.439 73 L HA 0.148 4.487 4.340 -0.001 0.000 0.269 73 L C -0.732 176.142 176.870 0.006 0.000 1.179 73 L CA -0.957 53.871 54.840 -0.020 0.000 0.828 73 L CB 0.258 42.307 42.059 -0.016 0.000 1.106 73 L HN 0.631 nan 8.230 nan 0.000 0.467 74 P HA 0.049 nan 4.420 nan 0.000 0.238 74 P C 0.496 177.813 177.300 0.029 0.000 1.183 74 P CA 0.413 63.524 63.100 0.019 0.000 0.813 74 P CB 0.538 32.258 31.700 0.033 0.000 0.944 75 c N 0.317 118.957 118.600 0.066 0.000 3.214 75 c HA 0.317 4.887 4.570 -0.001 0.000 0.261 75 c C -0.314 173.913 174.090 0.229 0.000 2.279 75 c CA -0.380 56.046 56.329 0.162 0.000 1.606 75 c CB -1.952 40.691 42.510 0.222 0.000 3.251 75 c HN 0.254 nan 8.230 nan 0.000 0.443 76 H N 0.517 119.539 119.070 -0.079 0.000 2.476 76 H HA 0.650 5.206 4.556 -0.001 0.000 0.328 76 H C -1.214 173.992 175.328 -0.203 0.000 1.073 76 H CA 0.247 56.291 56.048 -0.008 0.000 1.229 76 H CB 0.436 30.185 29.762 -0.021 0.000 1.432 76 H HN 0.389 nan 8.280 nan 0.000 0.477 77 Y N 2.502 122.460 120.300 -0.570 0.000 2.630 77 Y HA 0.478 5.027 4.550 -0.001 0.000 0.337 77 Y C 0.060 175.685 175.900 -0.459 0.000 1.051 77 Y CA -1.157 56.694 58.100 -0.415 0.000 1.121 77 Y CB 1.421 39.761 38.460 -0.200 0.000 1.299 77 Y HN 0.594 nan 8.280 nan 0.000 0.498 78 R N 1.226 121.683 120.500 -0.073 0.000 2.599 78 R HA 0.628 4.968 4.340 -0.001 0.000 0.295 78 R C -1.975 174.334 176.300 0.016 0.000 0.963 78 R CA -0.865 55.206 56.100 -0.049 0.000 0.883 78 R CB 1.148 31.423 30.300 -0.042 0.000 1.171 78 R HN 0.670 nan 8.270 nan 0.000 0.450 79 L N 3.927 125.158 121.223 0.013 0.000 2.290 79 L HA 0.402 4.742 4.340 -0.001 0.000 0.284 79 L C -1.054 175.833 176.870 0.028 0.000 1.078 79 L CA 0.532 55.385 54.840 0.021 0.000 0.815 79 L CB 0.872 42.938 42.059 0.011 0.000 1.162 79 L HN 0.704 nan 8.230 nan 0.000 0.435 80 D N 3.044 123.462 120.400 0.030 0.000 2.497 80 D HA 0.838 5.477 4.640 -0.001 0.000 0.243 80 D C -0.559 175.749 176.300 0.012 0.000 1.039 80 D CA -0.203 53.812 54.000 0.025 0.000 1.052 80 D CB 2.165 42.974 40.800 0.015 0.000 1.344 80 D HN 0.732 nan 8.370 nan 0.000 0.553 81 G N -0.945 107.857 108.800 0.004 0.000 2.673 81 G HA2 0.563 4.523 3.960 -0.001 0.000 0.292 81 G HA3 0.563 4.523 3.960 -0.001 0.000 0.292 81 G C -1.359 173.507 174.900 -0.056 0.000 1.450 81 G CA -0.443 44.604 45.100 -0.088 0.000 0.837 81 G HN 0.581 nan 8.290 nan 0.000 0.505 82 S N -1.318 114.281 115.700 -0.169 0.000 2.615 82 S HA 0.841 5.310 4.470 -0.001 0.000 0.268 82 S C -0.718 173.868 174.600 -0.023 0.000 1.146 82 S CA 0.024 58.212 58.200 -0.020 0.000 0.818 82 S CB 1.540 64.738 63.200 -0.005 0.000 1.111 82 S HN 1.880 nan 8.310 nan 0.000 0.465 83 T N -0.569 114.042 114.554 0.094 0.000 2.863 83 T HA 0.826 5.175 4.350 -0.001 0.000 0.285 83 T C -0.558 174.219 174.700 0.128 0.000 1.009 83 T CA -0.568 61.621 62.100 0.149 0.000 0.989 83 T CB 1.182 70.165 68.868 0.193 0.000 1.004 83 T HN 0.973 nan 8.240 nan 0.000 0.455 84 N N -0.017 118.785 118.700 0.170 0.000 3.356 84 N HA 0.425 5.164 4.740 -0.001 0.000 0.246 84 N C -1.106 174.547 175.510 0.238 0.000 1.480 84 N CA -0.815 52.332 53.050 0.162 0.000 0.877 84 N CB 1.488 40.055 38.487 0.135 0.000 1.431 84 N HN 0.925 nan 8.380 nan 0.000 0.500 85 T N -0.125 114.553 114.554 0.207 0.000 2.882 85 T HA 0.592 4.941 4.350 -0.001 0.000 0.287 85 T C 0.079 174.941 174.700 0.271 0.000 1.014 85 T CA -0.429 61.825 62.100 0.257 0.000 1.049 85 T CB 0.492 69.461 68.868 0.169 0.000 1.001 85 T HN 0.393 nan 8.240 nan 0.000 0.525 86 I N -1.350 119.383 120.570 0.270 0.000 2.646 86 I HA 0.670 4.839 4.170 -0.001 0.000 0.299 86 I C -0.532 175.685 176.117 0.167 0.000 1.036 86 I CA -1.482 59.951 61.300 0.223 0.000 1.074 86 I CB 1.374 39.356 38.000 -0.030 0.000 1.258 86 I HN 0.859 nan 8.210 nan 0.000 0.430 87 c N 7.054 125.794 118.600 0.232 0.000 2.298 87 c HA 0.824 5.393 4.570 -0.001 0.000 0.323 87 c C -0.431 173.763 174.090 0.173 0.000 1.284 87 c CA -0.497 55.925 56.329 0.155 0.000 1.577 87 c CB -0.758 41.829 42.510 0.129 0.000 2.249 87 c HN 0.801 nan 8.230 nan 0.000 0.497 88 L N 5.215 126.478 121.223 0.066 0.000 2.333 88 L HA 0.556 4.895 4.340 -0.001 0.000 0.269 88 L C 0.388 177.264 176.870 0.010 0.000 1.010 88 L CA -0.284 54.571 54.840 0.026 0.000 0.818 88 L CB 2.182 44.160 42.059 -0.136 0.000 1.306 88 L HN 0.495 nan 8.230 nan 0.000 0.430 89 T N 0.487 115.064 114.554 0.038 0.000 2.845 89 T HA 0.394 4.743 4.350 -0.001 0.000 0.288 89 T C -0.391 174.285 174.700 -0.040 0.000 0.980 89 T CA -0.289 61.839 62.100 0.048 0.000 1.071 89 T CB 0.723 69.698 68.868 0.178 0.000 0.941 89 T HN 0.499 nan 8.240 nan 0.000 0.487 90 c N 3.823 122.393 118.600 -0.050 0.000 2.435 90 c HA 0.848 5.418 4.570 -0.001 0.000 0.333 90 c C -0.061 173.989 174.090 -0.068 0.000 1.202 90 c CA -0.869 55.398 56.329 -0.103 0.000 1.830 90 c CB 0.841 43.284 42.510 -0.112 0.000 2.326 90 c HN 0.865 nan 8.230 nan 0.000 0.507 91 M N 2.781 122.324 119.600 -0.095 0.000 2.238 91 M HA 0.390 4.869 4.480 -0.001 0.000 0.278 91 M C -0.607 175.638 176.300 -0.093 0.000 1.040 91 M CA -0.324 54.938 55.300 -0.064 0.000 0.969 91 M CB 0.642 33.223 32.600 -0.031 0.000 1.694 91 M HN 0.596 nan 8.290 nan 0.000 0.472 92 K N 3.320 123.673 120.400 -0.079 0.000 3.077 92 K HA -0.210 4.109 4.320 -0.001 0.000 0.264 92 K C -0.454 176.064 176.600 -0.136 0.000 1.008 92 K CA 1.389 57.623 56.287 -0.089 0.000 0.740 92 K CB -2.088 30.368 32.500 -0.073 0.000 1.273 92 K HN 1.069 nan 8.250 nan 0.000 0.477 93 E N -2.161 117.952 120.200 -0.144 0.000 2.722 93 E HA -0.267 4.082 4.350 -0.001 0.000 0.265 93 E C -0.367 176.056 176.600 -0.296 0.000 1.081 93 E CA 0.874 57.164 56.400 -0.184 0.000 0.781 93 E CB -0.767 28.841 29.700 -0.152 0.000 1.372 93 E HN 0.194 nan 8.360 nan 0.000 0.423 94 L N -0.236 120.787 121.223 -0.333 0.000 2.386 94 L HA 0.464 4.804 4.340 -0.001 0.000 0.271 94 L C -2.446 174.156 176.870 -0.446 0.000 0.993 94 L CA -2.135 52.377 54.840 -0.547 0.000 0.819 94 L CB 1.667 43.398 42.059 -0.547 0.000 1.294 94 L HN -0.277 nan 8.230 nan 0.000 0.414 95 P HA 0.289 nan 4.420 nan 0.000 0.271 95 P C 0.436 177.501 177.300 -0.392 0.000 1.220 95 P CA 0.087 62.845 63.100 -0.570 0.000 0.768 95 P CB 0.510 31.628 31.700 -0.969 0.000 0.848 96 I N -1.088 119.297 120.570 -0.307 0.000 4.403 96 I HA 0.372 4.541 4.170 -0.001 0.000 0.331 96 I C -0.060 175.845 176.117 -0.354 0.000 1.327 96 I CA 0.228 61.397 61.300 -0.219 0.000 1.175 96 I CB 0.265 38.145 38.000 -0.200 0.000 1.165 96 I HN 0.216 nan 8.210 nan 0.000 0.413 97 H N 0.800 119.951 119.070 0.134 0.000 2.996 97 H HA 0.336 4.891 4.556 -0.002 0.000 0.368 97 H C -1.895 173.653 175.328 0.368 0.000 1.185 97 H CA -0.713 55.515 56.048 0.300 0.000 1.160 97 H CB 2.572 32.433 29.762 0.164 0.000 1.820 97 H HN -0.037 nan 8.280 nan 0.000 0.547 98 F N 2.490 122.607 119.950 0.278 0.000 2.334 98 F HA 0.397 4.923 4.527 -0.002 0.000 0.365 98 F C 0.806 176.610 175.800 0.007 0.000 1.124 98 F CA -0.982 57.044 58.000 0.045 0.000 1.166 98 F CB -0.159 38.513 39.000 -0.548 0.000 1.355 98 F HN 0.712 nan 8.300 nan 0.000 0.532 99 A N 3.811 126.849 122.820 0.364 0.000 1.872 99 A HA 0.439 4.758 4.320 -0.001 0.000 0.214 99 A C 1.228 178.826 177.584 0.023 0.000 1.187 99 A CA 1.284 53.405 52.037 0.141 0.000 0.614 99 A CB -0.801 18.270 19.000 0.118 0.000 0.826 99 A HN 0.879 nan 8.150 nan 0.000 0.442 100 G N -2.718 106.120 108.800 0.064 0.000 2.488 100 G HA2 0.533 4.492 3.960 -0.001 0.000 0.301 100 G HA3 0.533 4.492 3.960 -0.001 0.000 0.301 100 G C -1.214 173.715 174.900 0.048 0.000 1.339 100 G CA 0.140 45.208 45.100 -0.053 0.000 0.803 100 G HN 1.280 nan 8.290 nan 0.000 0.482 101 V N -3.056 116.865 119.914 0.011 0.000 2.925 101 V HA 0.889 5.009 4.120 -0.001 0.000 0.311 101 V C 1.074 177.211 176.094 0.071 0.000 1.104 101 V CA 0.333 62.690 62.300 0.094 0.000 0.954 101 V CB 0.944 32.803 31.823 0.059 0.000 1.022 101 V HN 2.804 nan 8.190 nan 0.000 0.427 102 G N 1.825 110.684 108.800 0.100 0.000 2.377 102 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.250 102 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.250 102 G C 0.168 175.105 174.900 0.063 0.000 1.039 102 G CA 1.065 46.210 45.100 0.075 0.000 0.625 102 G HN 1.393 nan 8.290 nan 0.000 0.526 103 K N -1.251 119.184 120.400 0.059 0.000 2.625 103 K HA 0.499 4.819 4.320 -0.001 0.000 0.284 103 K C -0.972 175.656 176.600 0.046 0.000 0.984 103 K CA -0.395 55.920 56.287 0.048 0.000 0.865 103 K CB 0.646 33.165 32.500 0.031 0.000 1.468 103 K HN 0.221 nan 8.250 nan 0.000 0.407 104 c N 2.492 121.116 118.600 0.041 0.000 2.398 104 c HA 0.507 5.077 4.570 -0.001 0.000 0.364 104 c C -1.734 172.368 174.090 0.020 0.000 1.219 104 c CA -0.987 55.364 56.329 0.037 0.000 2.312 104 c CB 0.243 42.774 42.510 0.035 0.000 2.428 104 c HN 0.690 nan 8.230 nan 0.000 0.564 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.101 63.100 0.002 0.000 0.800 105 P CB 0.000 31.697 31.700 -0.005 0.000 0.726