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 1hz5_1_B DATA FIRST_RESID -7 DATA SEQUENCE MHHHHHHAME EVTIKANLIF ANGSTQTAEF KGTFEKATSE AYAYADTLKK DATA SEQUENCE DNGEWTVDVA DKGYTLNIKF AG 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 -7 M HA 0.000 nan 4.480 nan 0.000 0.000 -7 M C 0.000 176.361 176.300 0.102 0.000 0.000 -7 M CA 0.000 55.310 55.300 0.016 0.000 0.000 -7 M CB 0.000 32.525 32.600 -0.125 0.000 0.000 -6 H N -0.900 118.204 119.070 0.056 0.000 2.713 -6 H HA -0.189 4.369 4.556 0.003 0.000 0.311 -6 H C -0.429 174.913 175.328 0.022 0.000 1.175 -6 H CA 0.914 56.973 56.048 0.018 0.000 1.143 -6 H CB -1.786 27.963 29.762 -0.021 0.000 1.434 -6 H HN 0.797 nan 8.280 nan 0.000 0.418 -5 H N 0.934 120.059 119.070 0.091 0.000 3.167 -5 H HA 0.119 4.677 4.556 0.003 0.000 0.306 -5 H C 0.071 175.425 175.328 0.043 0.000 0.965 -5 H CA 0.987 57.052 56.048 0.028 0.000 1.408 -5 H CB 0.249 30.023 29.762 0.019 0.000 1.406 -5 H HN 0.477 nan 8.280 nan 0.000 0.576 -4 H N 4.331 123.075 119.070 -0.542 0.000 2.966 -4 H HA 0.243 4.800 4.556 0.003 0.000 0.347 -4 H C -1.286 173.762 175.328 -0.467 0.000 1.048 -4 H CA -0.759 55.052 56.048 -0.395 0.000 1.295 -4 H CB 0.393 29.984 29.762 -0.285 0.000 1.744 -4 H HN 0.736 nan 8.280 nan 0.000 0.513 -3 H N 4.011 122.704 119.070 -0.628 0.000 2.705 -3 H HA 0.099 4.657 4.556 0.003 0.000 0.291 -3 H C -0.347 174.476 175.328 -0.840 0.000 1.085 -3 H CA -0.356 55.370 56.048 -0.538 0.000 1.357 -3 H CB 0.326 29.945 29.762 -0.238 0.000 1.419 -3 H HN 0.651 nan 8.280 nan 0.000 0.462 -2 H N 3.034 121.667 119.070 -0.728 0.000 2.610 -2 H HA 0.187 4.744 4.556 0.003 0.000 0.336 -2 H C -0.709 174.272 175.328 -0.579 0.000 1.087 -2 H CA -0.052 55.690 56.048 -0.510 0.000 1.405 -2 H CB 0.347 30.020 29.762 -0.147 0.000 1.460 -2 H HN 0.631 nan 8.280 nan 0.000 0.538 -1 H N 2.830 121.496 119.070 -0.673 0.000 2.782 -1 H HA 0.384 4.941 4.556 0.003 0.000 0.347 -1 H C 0.530 175.515 175.328 -0.572 0.000 1.038 -1 H CA -0.119 55.658 56.048 -0.452 0.000 1.255 -1 H CB 2.131 31.776 29.762 -0.196 0.000 1.623 -1 H HN 0.804 nan 8.280 nan 0.000 0.525 0 A N 3.083 125.756 122.820 -0.245 0.000 1.986 0 A HA -0.166 4.155 4.320 0.003 0.000 0.220 0 A C 1.539 179.121 177.584 -0.002 0.000 1.171 0 A CA 1.469 53.465 52.037 -0.069 0.000 0.640 0 A CB -0.173 18.847 19.000 0.033 0.000 0.811 0 A HN 0.628 nan 8.150 nan 0.000 0.451 1 M N 0.697 120.302 119.600 0.008 0.000 2.494 1 M HA 0.076 4.558 4.480 0.003 0.000 0.232 1 M C 0.480 176.800 176.300 0.033 0.000 1.137 1 M CA 0.051 55.365 55.300 0.024 0.000 1.012 1 M CB -0.961 31.646 32.600 0.012 0.000 1.567 1 M HN 0.667 nan 8.290 nan 0.000 0.486 2 E N 1.524 121.754 120.200 0.050 0.000 2.392 2 E HA 0.080 4.431 4.350 0.003 0.000 0.264 2 E C -0.729 175.938 176.600 0.111 0.000 1.024 2 E CA 0.327 56.784 56.400 0.094 0.000 0.903 2 E CB 0.884 30.687 29.700 0.171 0.000 0.963 2 E HN 0.080 nan 8.360 nan 0.000 0.432 3 E N 2.633 122.897 120.200 0.107 0.000 2.220 3 E HA 0.275 4.626 4.350 0.003 0.000 0.256 3 E C -0.508 176.174 176.600 0.135 0.000 0.881 3 E CA -0.606 55.856 56.400 0.102 0.000 0.766 3 E CB 1.769 31.506 29.700 0.062 0.000 1.187 3 E HN 0.524 nan 8.360 nan 0.000 0.419 4 V N -0.074 119.943 119.914 0.171 0.000 3.155 4 V HA 0.779 4.901 4.120 0.003 0.000 0.313 4 V C -0.182 176.015 176.094 0.172 0.000 1.162 4 V CA -0.638 61.803 62.300 0.234 0.000 1.048 4 V CB 2.238 34.317 31.823 0.426 0.000 1.092 4 V HN 0.422 nan 8.190 nan 0.000 0.447 5 T N 3.561 118.238 114.554 0.206 0.000 2.812 5 T HA 0.658 5.009 4.350 0.003 0.000 0.282 5 T C -0.729 174.076 174.700 0.175 0.000 0.990 5 T CA -0.172 62.009 62.100 0.135 0.000 0.960 5 T CB 1.061 69.980 68.868 0.085 0.000 0.948 5 T HN 0.602 nan 8.240 nan 0.000 0.438 6 I N 3.462 124.083 120.570 0.084 0.000 2.339 6 I HA 0.358 4.529 4.170 0.003 0.000 0.290 6 I C 0.200 176.361 176.117 0.074 0.000 0.994 6 I CA -0.948 60.366 61.300 0.024 0.000 1.191 6 I CB 1.406 39.314 38.000 -0.153 0.000 1.343 6 I HN 0.498 nan 8.210 nan 0.000 0.458 7 K N 5.069 125.509 120.400 0.067 0.000 2.267 7 K HA 0.576 4.898 4.320 0.003 0.000 0.282 7 K C -0.065 176.563 176.600 0.046 0.000 1.078 7 K CA -0.237 56.086 56.287 0.059 0.000 0.903 7 K CB 1.341 33.872 32.500 0.052 0.000 1.111 7 K HN 0.697 nan 8.250 nan 0.000 0.475 8 A N 4.084 126.959 122.820 0.092 0.000 2.280 8 A HA 0.247 4.569 4.320 0.003 0.000 0.320 8 A C -0.662 176.959 177.584 0.061 0.000 1.366 8 A CA -0.887 51.186 52.037 0.060 0.000 0.938 8 A CB 0.118 19.206 19.000 0.146 0.000 1.157 8 A HN 0.654 nan 8.150 nan 0.000 0.536 9 N N 3.108 121.822 118.700 0.025 0.000 2.469 9 N HA 0.268 5.010 4.740 0.003 0.000 0.239 9 N C -0.713 174.797 175.510 0.001 0.000 1.053 9 N CA 0.128 53.191 53.050 0.022 0.000 0.937 9 N CB 1.008 39.505 38.487 0.017 0.000 1.163 9 N HN 0.594 nan 8.380 nan 0.000 0.509 10 L N 3.173 124.399 121.223 0.004 0.000 2.305 10 L HA 0.479 4.821 4.340 0.003 0.000 0.281 10 L C 0.334 177.049 176.870 -0.259 0.000 1.085 10 L CA -0.312 54.471 54.840 -0.095 0.000 0.813 10 L CB 0.631 42.647 42.059 -0.072 0.000 1.157 10 L HN 0.252 nan 8.230 nan 0.000 0.436 11 I N 3.046 123.443 120.570 -0.288 0.000 2.418 11 I HA 0.369 4.540 4.170 0.003 0.000 0.287 11 I C -0.595 175.378 176.117 -0.240 0.000 1.008 11 I CA -0.332 60.849 61.300 -0.199 0.000 1.104 11 I CB 1.439 39.413 38.000 -0.042 0.000 1.264 11 I HN 0.312 nan 8.210 nan 0.000 0.438 12 F N 2.929 122.991 119.950 0.186 0.000 2.403 12 F HA 0.501 5.029 4.527 0.002 0.000 0.326 12 F C 1.494 177.370 175.800 0.128 0.000 1.081 12 F CA -0.472 57.626 58.000 0.164 0.000 1.041 12 F CB 1.262 40.290 39.000 0.047 0.000 1.234 12 F HN 0.511 nan 8.300 nan 0.000 0.503 13 A N 1.188 124.203 122.820 0.324 0.000 1.978 13 A HA -0.251 4.071 4.320 0.003 0.000 0.220 13 A C 1.620 179.294 177.584 0.151 0.000 1.170 13 A CA 1.998 54.153 52.037 0.197 0.000 0.636 13 A CB -1.360 17.743 19.000 0.171 0.000 0.810 13 A HN 0.903 nan 8.150 nan 0.000 0.448 14 N N -1.927 116.867 118.700 0.157 0.000 2.449 14 N HA 0.289 5.031 4.740 0.003 0.000 0.191 14 N C 1.004 176.579 175.510 0.107 0.000 1.161 14 N CA 0.777 53.890 53.050 0.104 0.000 0.863 14 N CB 0.036 38.564 38.487 0.068 0.000 0.980 14 N HN 0.551 nan 8.380 nan 0.000 0.458 15 G N 0.558 109.441 108.800 0.138 0.000 2.225 15 G HA2 -0.365 3.597 3.960 0.003 0.000 0.254 15 G HA3 -0.365 3.597 3.960 0.003 0.000 0.254 15 G C 0.228 175.211 174.900 0.139 0.000 0.988 15 G CA 0.353 45.523 45.100 0.117 0.000 0.625 15 G HN 0.698 nan 8.290 nan 0.000 0.527 16 S N 0.225 116.036 115.700 0.186 0.000 2.593 16 S HA 0.691 5.163 4.470 0.003 0.000 0.269 16 S C 0.246 175.030 174.600 0.307 0.000 1.334 16 S CA 0.924 59.246 58.200 0.205 0.000 1.015 16 S CB 1.797 65.094 63.200 0.162 0.000 0.912 16 S HN 1.759 nan 8.310 nan 0.000 0.541 17 T N -1.368 113.331 114.554 0.242 0.000 2.883 17 T HA 0.713 5.064 4.350 0.003 0.000 0.296 17 T C -1.222 173.606 174.700 0.214 0.000 1.117 17 T CA -0.786 61.436 62.100 0.203 0.000 1.006 17 T CB 1.799 70.728 68.868 0.102 0.000 1.191 17 T HN 0.774 nan 8.240 nan 0.000 0.508 18 Q N 0.210 120.119 119.800 0.182 0.000 2.364 18 Q HA 0.485 4.827 4.340 0.003 0.000 0.257 18 Q C -1.730 174.335 176.000 0.107 0.000 0.956 18 Q CA -0.221 55.679 55.803 0.162 0.000 0.924 18 Q CB 2.083 30.973 28.738 0.253 0.000 1.413 18 Q HN 0.871 nan 8.270 nan 0.000 0.418 19 T N 2.560 117.151 114.554 0.063 0.000 2.767 19 T HA 0.869 5.221 4.350 0.003 0.000 0.284 19 T C -0.852 173.850 174.700 0.003 0.000 0.973 19 T CA -0.037 62.086 62.100 0.039 0.000 0.996 19 T CB 1.001 69.882 68.868 0.021 0.000 0.927 19 T HN 0.618 nan 8.240 nan 0.000 0.456 20 A N 3.750 126.572 122.820 0.004 0.000 2.331 20 A HA 0.644 4.965 4.320 0.003 0.000 0.320 20 A C -0.247 177.215 177.584 -0.203 0.000 1.138 20 A CA -0.859 51.087 52.037 -0.152 0.000 0.790 20 A CB 0.848 19.743 19.000 -0.175 0.000 1.206 20 A HN 0.805 nan 8.150 nan 0.000 0.470 21 E N 1.122 121.111 120.200 -0.352 0.000 2.191 21 E HA 0.506 4.858 4.350 0.003 0.000 0.278 21 E C -1.638 174.625 176.600 -0.562 0.000 0.972 21 E CA -0.092 56.148 56.400 -0.267 0.000 0.804 21 E CB 1.509 31.115 29.700 -0.156 0.000 1.110 21 E HN 0.525 nan 8.360 nan 0.000 0.394 22 F N 2.095 121.977 119.950 -0.113 0.000 2.467 22 F HA 0.373 4.901 4.527 0.003 0.000 0.336 22 F C 0.256 176.003 175.800 -0.087 0.000 1.123 22 F CA -0.814 57.114 58.000 -0.120 0.000 0.964 22 F CB 1.386 40.289 39.000 -0.162 0.000 1.136 22 F HN 0.080 nan 8.300 nan 0.000 0.447 23 K N 2.042 122.463 120.400 0.035 0.000 2.259 23 K HA 0.894 5.216 4.320 0.003 0.000 0.252 23 K C 0.042 176.671 176.600 0.049 0.000 0.936 23 K CA -0.889 55.419 56.287 0.034 0.000 0.810 23 K CB 2.328 34.828 32.500 -0.000 0.000 1.143 23 K HN 0.852 nan 8.250 nan 0.000 0.427 24 G N 0.245 109.081 108.800 0.060 0.000 2.373 24 G HA2 -0.032 3.930 3.960 0.003 0.000 0.250 24 G HA3 -0.032 3.930 3.960 0.003 0.000 0.250 24 G C -0.682 174.277 174.900 0.098 0.000 1.304 24 G CA -0.551 44.590 45.100 0.068 0.000 0.948 24 G HN 0.622 nan 8.290 nan 0.000 0.474 25 T N -1.369 113.256 114.554 0.119 0.000 2.802 25 T HA 0.405 4.757 4.350 0.003 0.000 0.305 25 T C 1.302 176.100 174.700 0.164 0.000 1.053 25 T CA 0.788 63.007 62.100 0.199 0.000 1.058 25 T CB 0.882 69.923 68.868 0.289 0.000 0.988 25 T HN 1.135 nan 8.240 nan 0.000 0.539 26 F N 1.475 121.466 119.950 0.067 0.000 2.095 26 F HA -0.029 4.499 4.527 0.002 0.000 0.298 26 F C 2.251 177.972 175.800 -0.131 0.000 1.104 26 F CA 1.823 59.752 58.000 -0.119 0.000 1.232 26 F CB -0.439 38.361 39.000 -0.333 0.000 0.987 26 F HN 0.696 nan 8.300 nan 0.000 0.475 27 E N 0.376 120.601 120.200 0.040 0.000 2.077 27 E HA -0.180 4.172 4.350 0.003 0.000 0.193 27 E C 2.029 178.567 176.600 -0.104 0.000 0.989 27 E CA 1.616 57.983 56.400 -0.054 0.000 0.800 27 E CB -0.204 29.509 29.700 0.021 0.000 0.746 27 E HN 0.309 nan 8.360 nan 0.000 0.452 28 K N 0.206 120.587 120.400 -0.033 0.000 2.103 28 K HA 0.072 4.394 4.320 0.003 0.000 0.204 28 K C 1.973 178.522 176.600 -0.085 0.000 1.052 28 K CA 1.056 57.324 56.287 -0.031 0.000 0.945 28 K CB -0.179 32.339 32.500 0.029 0.000 0.722 28 K HN 0.123 nan 8.250 nan 0.000 0.443 29 A N 0.495 123.249 122.820 -0.111 0.000 1.902 29 A HA -0.166 4.155 4.320 0.003 0.000 0.217 29 A C 2.173 179.574 177.584 -0.305 0.000 1.181 29 A CA 2.107 54.073 52.037 -0.119 0.000 0.623 29 A CB -1.057 17.892 19.000 -0.085 0.000 0.818 29 A HN 0.268 nan 8.150 nan 0.000 0.443 30 T N -0.547 113.737 114.554 -0.451 0.000 2.708 30 T HA -0.150 4.202 4.350 0.003 0.000 0.266 30 T C 2.300 176.723 174.700 -0.463 0.000 1.037 30 T CA 1.809 63.560 62.100 -0.582 0.000 1.146 30 T CB -0.362 68.135 68.868 -0.619 0.000 0.865 30 T HN 0.567 nan 8.240 nan 0.000 0.435 31 S N 0.723 116.289 115.700 -0.223 0.000 2.370 31 S HA -0.161 4.311 4.470 0.003 0.000 0.226 31 S C 2.021 176.535 174.600 -0.143 0.000 1.033 31 S CA 1.500 59.657 58.200 -0.071 0.000 1.011 31 S CB -0.314 62.870 63.200 -0.027 0.000 0.852 31 S HN 0.559 nan 8.310 nan 0.000 0.457 32 E N 0.473 120.541 120.200 -0.219 0.000 2.150 32 E HA -0.032 4.319 4.350 0.003 0.000 0.193 32 E C 2.379 178.578 176.600 -0.669 0.000 0.985 32 E CA 0.851 57.109 56.400 -0.236 0.000 0.814 32 E CB -0.286 29.390 29.700 -0.039 0.000 0.752 32 E HN 0.649 nan 8.360 nan 0.000 0.466 33 A N 0.666 122.795 122.820 -1.151 0.000 1.902 33 A HA -0.192 4.129 4.320 0.003 0.000 0.217 33 A C 1.755 178.828 177.584 -0.852 0.000 1.181 33 A CA 1.275 52.297 52.037 -1.692 0.000 0.623 33 A CB -0.697 17.508 19.000 -1.325 0.000 0.818 33 A HN 0.242 nan 8.150 nan 0.000 0.443 34 Y N -0.147 119.850 120.300 -0.505 0.000 2.293 34 Y HA 0.025 4.577 4.550 0.003 0.000 0.291 34 Y C 2.867 178.637 175.900 -0.217 0.000 1.137 34 Y CA 0.219 58.068 58.100 -0.417 0.000 1.202 34 Y CB -0.877 37.484 38.460 -0.166 0.000 0.990 34 Y HN 0.324 nan 8.280 nan 0.000 0.537 35 A N -0.799 122.019 122.820 -0.003 0.000 1.933 35 A HA -0.244 4.077 4.320 0.003 0.000 0.218 35 A C 2.076 179.699 177.584 0.065 0.000 1.175 35 A CA 1.573 53.645 52.037 0.058 0.000 0.628 35 A CB -1.246 17.785 19.000 0.051 0.000 0.814 35 A HN 0.518 nan 8.150 nan 0.000 0.444 36 Y N 0.631 120.868 120.300 -0.106 0.000 2.200 36 Y HA -0.032 4.519 4.550 0.002 0.000 0.290 36 Y C 2.640 178.549 175.900 0.016 0.000 1.137 36 Y CA 0.927 59.029 58.100 0.004 0.000 1.163 36 Y CB -0.592 37.938 38.460 0.117 0.000 0.988 36 Y HN 0.305 nan 8.280 nan 0.000 0.518 37 A N 0.040 122.758 122.820 -0.170 0.000 1.908 37 A HA -0.213 4.109 4.320 0.003 0.000 0.218 37 A C 1.983 179.567 177.584 0.000 0.000 1.181 37 A CA 2.049 53.939 52.037 -0.245 0.000 0.627 37 A CB -0.850 17.523 19.000 -1.045 0.000 0.818 37 A HN 0.508 nan 8.150 nan 0.000 0.445 38 D N -0.446 120.030 120.400 0.127 0.000 2.144 38 D HA -0.128 4.514 4.640 0.003 0.000 0.199 38 D C 2.288 178.677 176.300 0.149 0.000 0.984 38 D CA 2.034 56.223 54.000 0.315 0.000 0.834 38 D CB -0.551 40.411 40.800 0.271 0.000 0.955 38 D HN 0.642 nan 8.370 nan 0.000 0.465 39 T N -1.447 113.110 114.554 0.005 0.000 3.007 39 T HA -0.049 4.303 4.350 0.003 0.000 0.270 39 T C 2.007 176.651 174.700 -0.093 0.000 1.107 39 T CA 0.528 62.597 62.100 -0.050 0.000 1.118 39 T CB -0.302 68.508 68.868 -0.097 0.000 0.889 39 T HN 0.142 nan 8.240 nan 0.000 0.506 40 L N -0.291 120.859 121.223 -0.121 0.000 2.567 40 L HA 0.297 4.639 4.340 0.003 0.000 0.225 40 L C 2.823 179.719 176.870 0.044 0.000 1.119 40 L CA 0.073 54.826 54.840 -0.145 0.000 0.871 40 L CB -0.329 41.502 42.059 -0.381 0.000 1.036 40 L HN 0.131 nan 8.230 nan 0.000 0.459 41 K N 1.669 122.207 120.400 0.230 0.000 2.057 41 K HA -0.221 4.100 4.320 0.003 0.000 0.207 41 K C 1.988 178.682 176.600 0.157 0.000 1.049 41 K CA 1.452 57.920 56.287 0.302 0.000 0.931 41 K CB 0.078 32.766 32.500 0.313 0.000 0.714 41 K HN 0.208 nan 8.250 nan 0.000 0.440 42 K N 0.414 120.868 120.400 0.089 0.000 2.044 42 K HA -0.172 4.150 4.320 0.003 0.000 0.210 42 K C 1.173 177.794 176.600 0.036 0.000 1.049 42 K CA 2.140 58.458 56.287 0.052 0.000 0.927 42 K CB 0.030 32.547 32.500 0.029 0.000 0.713 42 K HN 0.122 nan 8.250 nan 0.000 0.443 43 D N -0.499 119.907 120.400 0.011 0.000 2.327 43 D HA -0.016 4.626 4.640 0.003 0.000 0.205 43 D C 0.899 177.198 176.300 -0.000 0.000 0.989 43 D CA 0.598 54.589 54.000 -0.014 0.000 0.873 43 D CB 0.148 40.909 40.800 -0.064 0.000 0.955 43 D HN 0.260 nan 8.370 nan 0.000 0.515 44 N N 0.048 118.771 118.700 0.039 0.000 2.184 44 N HA 0.242 4.984 4.740 0.003 0.000 0.206 44 N C 0.910 176.585 175.510 0.276 0.000 1.151 44 N CA 0.453 53.570 53.050 0.113 0.000 0.878 44 N CB 2.325 40.806 38.487 -0.011 0.000 1.014 44 N HN 0.113 nan 8.380 nan 0.000 0.512 45 G N 2.360 111.307 108.800 0.246 0.000 2.712 45 G HA2 -0.209 3.752 3.960 0.003 0.000 0.683 45 G HA3 -0.209 3.752 3.960 0.003 0.000 0.683 45 G C -0.529 174.553 174.900 0.303 0.000 1.320 45 G CA -0.613 44.627 45.100 0.233 0.000 0.847 45 G HN 0.377 nan 8.290 nan 0.000 0.553 46 E N 0.196 120.486 120.200 0.150 0.000 2.404 46 E HA 0.414 4.765 4.350 0.003 0.000 0.261 46 E C 0.590 177.206 176.600 0.027 0.000 1.074 46 E CA -0.203 56.221 56.400 0.041 0.000 0.917 46 E CB 0.712 30.362 29.700 -0.083 0.000 0.965 46 E HN 0.923 nan 8.360 nan 0.000 0.433 47 W N 1.054 122.234 121.300 -0.201 0.000 2.647 47 W HA 0.591 5.252 4.660 0.003 0.000 0.353 47 W C -1.425 174.917 176.519 -0.295 0.000 1.080 47 W CA -1.125 55.942 57.345 -0.463 0.000 1.208 47 W CB 0.971 29.907 29.460 -0.875 0.000 1.396 47 W HN 0.329 nan 8.180 nan 0.000 0.573 48 T N 1.778 116.375 114.554 0.071 0.000 2.886 48 T HA 0.387 4.738 4.350 0.003 0.000 0.292 48 T C -0.890 173.916 174.700 0.177 0.000 1.012 48 T CA -0.492 61.641 62.100 0.055 0.000 0.982 48 T CB 2.375 71.229 68.868 -0.024 0.000 1.018 48 T HN 0.434 nan 8.240 nan 0.000 0.451 49 V N 2.731 122.784 119.914 0.230 0.000 2.628 49 V HA 0.590 4.711 4.120 0.003 0.000 0.306 49 V C -1.362 174.805 176.094 0.121 0.000 1.045 49 V CA -0.618 61.806 62.300 0.207 0.000 0.905 49 V CB 1.818 33.862 31.823 0.368 0.000 0.997 49 V HN 0.882 nan 8.190 nan 0.000 0.436 50 D N 4.805 125.260 120.400 0.091 0.000 2.481 50 D HA 0.385 5.027 4.640 0.003 0.000 0.246 50 D C -0.661 175.691 176.300 0.086 0.000 1.109 50 D CA -0.067 53.977 54.000 0.074 0.000 0.845 50 D CB 2.251 43.081 40.800 0.050 0.000 1.160 50 D HN 0.385 nan 8.370 nan 0.000 0.534 51 V N 1.414 121.392 119.914 0.107 0.000 2.607 51 V HA 0.733 4.855 4.120 0.003 0.000 0.289 51 V C 0.533 176.695 176.094 0.114 0.000 1.053 51 V CA -0.265 62.108 62.300 0.122 0.000 0.996 51 V CB 1.326 33.255 31.823 0.177 0.000 0.995 51 V HN 0.723 nan 8.190 nan 0.000 0.476 52 A N 2.262 125.144 122.820 0.103 0.000 2.564 52 A HA 0.711 5.032 4.320 0.003 0.000 0.288 52 A C -0.408 177.243 177.584 0.112 0.000 1.164 52 A CA -0.513 51.584 52.037 0.100 0.000 0.712 52 A CB 1.073 20.118 19.000 0.076 0.000 1.303 52 A HN 0.797 nan 8.150 nan 0.000 0.418 53 D N 0.677 121.141 120.400 0.106 0.000 2.689 53 D HA -0.147 4.495 4.640 0.003 0.000 0.237 53 D C -0.175 176.224 176.300 0.165 0.000 1.148 53 D CA 1.577 55.648 54.000 0.118 0.000 0.656 53 D CB -1.029 39.844 40.800 0.121 0.000 1.050 53 D HN 0.775 nan 8.370 nan 0.000 0.426 54 K N -1.904 118.561 120.400 0.108 0.000 3.069 54 K HA -0.240 4.082 4.320 0.003 0.000 0.267 54 K C 1.105 177.524 176.600 -0.302 0.000 1.082 54 K CA 0.907 57.173 56.287 -0.035 0.000 0.782 54 K CB -1.769 30.768 32.500 0.063 0.000 1.230 54 K HN 0.755 nan 8.250 nan 0.000 0.488 55 G N -1.080 107.656 108.800 -0.105 0.000 2.194 55 G HA2 -0.351 3.610 3.960 0.003 0.000 0.236 55 G HA3 -0.351 3.610 3.960 0.003 0.000 0.236 55 G C 0.388 175.275 174.900 -0.020 0.000 0.987 55 G CA 0.375 45.444 45.100 -0.051 0.000 0.635 55 G HN 0.333 nan 8.290 nan 0.000 0.520 56 Y N 1.447 121.805 120.300 0.095 0.000 2.511 56 Y HA 0.354 4.906 4.550 0.003 0.000 0.279 56 Y C 1.517 177.424 175.900 0.013 0.000 1.157 56 Y CA 1.435 59.586 58.100 0.084 0.000 1.300 56 Y CB 0.716 39.232 38.460 0.093 0.000 1.052 56 Y HN 0.190 nan 8.280 nan 0.000 0.529 57 T N 1.769 116.394 114.554 0.118 0.000 2.841 57 T HA 0.549 4.901 4.350 0.003 0.000 0.285 57 T C -0.842 173.870 174.700 0.020 0.000 0.991 57 T CA -0.548 61.590 62.100 0.063 0.000 0.966 57 T CB 1.083 69.996 68.868 0.076 0.000 0.962 57 T HN -0.134 nan 8.240 nan 0.000 0.438 58 L N 4.003 125.212 121.223 -0.023 0.000 2.316 58 L HA 0.492 4.833 4.340 0.003 0.000 0.280 58 L C -0.148 176.710 176.870 -0.020 0.000 1.006 58 L CA -0.971 53.846 54.840 -0.039 0.000 0.836 58 L CB 1.120 43.076 42.059 -0.172 0.000 1.221 58 L HN 0.490 nan 8.230 nan 0.000 0.418 59 N N 5.502 124.209 118.700 0.011 0.000 2.500 59 N HA 0.420 5.162 4.740 0.003 0.000 0.236 59 N C -0.617 174.886 175.510 -0.010 0.000 1.022 59 N CA -0.076 52.976 53.050 0.004 0.000 0.935 59 N CB 1.638 40.137 38.487 0.019 0.000 1.147 59 N HN 0.495 nan 8.380 nan 0.000 0.512 60 I N 1.669 122.203 120.570 -0.060 0.000 2.330 60 I HA 0.201 4.372 4.170 0.003 0.000 0.289 60 I C 0.480 176.476 176.117 -0.203 0.000 1.001 60 I CA -0.608 60.606 61.300 -0.143 0.000 1.193 60 I CB 1.207 39.043 38.000 -0.272 0.000 1.345 60 I HN -0.012 nan 8.210 nan 0.000 0.461 61 K N 6.795 127.080 120.400 -0.192 0.000 2.206 61 K HA 0.499 4.821 4.320 0.003 0.000 0.264 61 K C -1.387 175.069 176.600 -0.241 0.000 0.967 61 K CA -0.569 55.637 56.287 -0.134 0.000 0.844 61 K CB 1.342 33.822 32.500 -0.034 0.000 1.099 61 K HN 0.252 nan 8.250 nan 0.000 0.441 62 F N 1.452 121.409 119.950 0.012 0.000 2.420 62 F HA 0.319 4.847 4.527 0.002 0.000 0.342 62 F C 1.282 177.144 175.800 0.103 0.000 1.113 62 F CA -0.475 57.590 58.000 0.108 0.000 1.059 62 F CB 1.717 40.814 39.000 0.162 0.000 1.128 62 F HN 0.689 nan 8.300 nan 0.000 0.475 63 A N 2.758 125.707 122.820 0.215 0.000 2.119 63 A HA 0.427 4.749 4.320 0.003 0.000 0.217 63 A C 1.354 179.027 177.584 0.150 0.000 1.153 63 A CA 0.858 52.979 52.037 0.139 0.000 0.692 63 A CB -1.147 17.898 19.000 0.076 0.000 0.799 63 A HN 1.335 nan 8.150 nan 0.000 0.458 64 G N 0.000 108.921 108.800 0.201 0.000 5.446 64 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 64 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 64 G CA 0.000 45.192 45.100 0.153 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925