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 2qbf_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 R N 1.467 121.992 120.500 0.042 0.000 2.923 2 R HA 0.667 5.007 4.340 -0.000 0.000 0.252 2 R C -1.079 175.131 176.300 -0.149 0.000 1.130 2 R CA -0.659 55.427 56.100 -0.024 0.000 1.043 2 R CB 1.630 31.813 30.300 -0.195 0.000 1.205 2 R HN 0.745 nan 8.270 nan 0.000 0.495 3 H N 0.224 119.013 119.070 -0.468 0.000 2.499 3 H HA 0.358 4.914 4.556 -0.000 0.000 0.340 3 H C -1.186 173.749 175.328 -0.655 0.000 1.148 3 H CA -0.603 55.231 56.048 -0.356 0.000 1.215 3 H CB 1.581 31.265 29.762 -0.130 0.000 1.529 3 H HN 0.418 nan 8.280 nan 0.000 0.510 4 Y N -0.182 120.193 120.300 0.125 0.000 2.479 4 Y HA 0.069 4.619 4.550 -0.000 0.000 0.338 4 Y C 0.079 176.024 175.900 0.075 0.000 1.055 4 Y CA -0.886 57.262 58.100 0.081 0.000 1.023 4 Y CB 1.891 40.380 38.460 0.049 0.000 1.287 4 Y HN 0.641 nan 8.280 nan 0.000 0.447 5 E N 3.423 123.755 120.200 0.219 0.000 2.427 5 E HA 0.271 4.621 4.350 -0.000 0.000 0.259 5 E C -0.804 175.868 176.600 0.120 0.000 1.267 5 E CA -0.591 55.897 56.400 0.146 0.000 1.425 5 E CB 0.056 29.826 29.700 0.116 0.000 1.482 5 E HN 0.577 nan 8.360 nan 0.000 0.460 6 I N 1.793 122.444 120.570 0.136 0.000 2.618 6 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 6 I C -1.053 175.105 176.117 0.068 0.000 1.146 6 I CA 0.074 61.437 61.300 0.106 0.000 1.425 6 I CB 1.324 39.415 38.000 0.151 0.000 1.383 6 I HN 0.104 nan 8.210 nan 0.000 0.562 7 V N 9.281 129.196 119.914 0.002 0.000 2.524 7 V HA 0.626 4.746 4.120 -0.000 0.000 0.297 7 V C -1.245 174.770 176.094 -0.132 0.000 1.035 7 V CA -0.499 61.727 62.300 -0.122 0.000 0.867 7 V CB 1.114 32.846 31.823 -0.152 0.000 1.004 7 V HN 0.733 nan 8.190 nan 0.000 0.426 8 F N 5.735 125.524 119.950 -0.269 0.000 2.532 8 F HA 0.869 5.396 4.527 -0.000 0.000 0.321 8 F C -0.491 175.153 175.800 -0.259 0.000 1.089 8 F CA -1.213 56.566 58.000 -0.368 0.000 0.926 8 F CB 1.993 40.636 39.000 -0.595 0.000 1.168 8 F HN 0.534 nan 8.300 nan 0.000 0.459 9 M N 3.542 122.997 119.600 -0.243 0.000 2.227 9 M HA 0.810 5.290 4.480 -0.000 0.000 0.335 9 M C -1.707 174.533 176.300 -0.101 0.000 1.053 9 M CA -0.893 54.190 55.300 -0.362 0.000 0.973 9 M CB 1.744 33.837 32.600 -0.847 0.000 1.623 9 M HN 0.457 nan 8.290 nan 0.000 0.434 10 V N 1.188 121.104 119.914 0.003 0.000 2.834 10 V HA 0.314 4.434 4.120 -0.000 0.000 0.313 10 V C 0.462 176.604 176.094 0.080 0.000 1.060 10 V CA -0.774 61.576 62.300 0.084 0.000 0.989 10 V CB 1.421 33.302 31.823 0.098 0.000 1.041 10 V HN 0.844 nan 8.190 nan 0.000 0.459 11 H N 5.796 124.874 119.070 0.014 0.000 3.064 11 H HA 0.026 4.582 4.556 -0.000 0.000 0.329 11 H C -1.548 173.800 175.328 0.034 0.000 1.020 11 H CA -0.936 55.119 56.048 0.012 0.000 1.402 11 H CB 1.657 31.425 29.762 0.010 0.000 1.379 11 H HN 0.383 nan 8.280 nan 0.000 0.594 12 P HA -0.161 nan 4.420 nan 0.000 0.215 12 P C 0.323 177.774 177.300 0.252 0.000 1.157 12 P CA 1.230 64.406 63.100 0.127 0.000 0.868 12 P CB 0.286 31.972 31.700 -0.024 0.000 0.788 13 D N -0.228 120.438 120.400 0.444 0.000 2.396 13 D HA -0.008 4.632 4.640 -0.000 0.000 0.255 13 D C 1.271 177.634 176.300 0.105 0.000 1.224 13 D CA 0.567 54.699 54.000 0.220 0.000 0.894 13 D CB -0.282 40.613 40.800 0.159 0.000 0.939 13 D HN 0.253 nan 8.370 nan 0.000 0.506 14 Q N -1.084 118.796 119.800 0.133 0.000 2.073 14 Q HA 0.095 4.435 4.340 -0.000 0.000 0.215 14 Q C 1.489 177.491 176.000 0.003 0.000 0.776 14 Q CA -0.013 55.815 55.803 0.042 0.000 1.008 14 Q CB 0.689 29.454 28.738 0.046 0.000 1.196 14 Q HN 0.086 nan 8.270 nan 0.000 0.458 15 S N 2.199 117.919 115.700 0.034 0.000 2.400 15 S HA -0.207 4.263 4.470 -0.000 0.000 0.234 15 S C 1.685 176.251 174.600 -0.057 0.000 1.049 15 S CA 2.051 60.236 58.200 -0.023 0.000 1.039 15 S CB 0.182 63.484 63.200 0.171 0.000 0.856 15 S HN 0.509 nan 8.310 nan 0.000 0.465 16 E N 0.710 120.905 120.200 -0.008 0.000 2.265 16 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 16 E C 1.763 178.341 176.600 -0.037 0.000 0.996 16 E CA 1.138 57.532 56.400 -0.010 0.000 0.832 16 E CB -0.596 29.104 29.700 0.001 0.000 0.756 16 E HN 0.720 nan 8.360 nan 0.000 0.491 17 Q N 0.616 120.383 119.800 -0.054 0.000 2.212 17 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 17 Q C 2.511 178.461 176.000 -0.084 0.000 0.950 17 Q CA 0.927 56.694 55.803 -0.060 0.000 0.863 17 Q CB 0.040 28.752 28.738 -0.042 0.000 0.944 17 Q HN 0.132 nan 8.270 nan 0.000 0.465 18 V N 2.676 122.509 119.914 -0.135 0.000 2.252 18 V HA -0.294 3.826 4.120 -0.000 0.000 0.255 18 V C -0.495 175.558 176.094 -0.069 0.000 1.071 18 V CA 2.617 64.824 62.300 -0.156 0.000 1.050 18 V CB -1.924 29.617 31.823 -0.470 0.000 0.654 18 V HN 0.363 nan 8.190 nan 0.000 0.448 19 P HA -0.144 nan 4.420 nan 0.000 0.214 19 P C 1.832 179.093 177.300 -0.065 0.000 1.162 19 P CA 2.310 65.393 63.100 -0.029 0.000 0.879 19 P CB -0.414 31.280 31.700 -0.010 0.000 0.786 20 G N 0.296 109.048 108.800 -0.081 0.000 2.469 20 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 20 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 20 G C 1.727 176.504 174.900 -0.205 0.000 1.150 20 G CA 1.520 46.554 45.100 -0.109 0.000 0.763 20 G HN 0.203 nan 8.290 nan 0.000 0.561 21 M N 0.063 119.500 119.600 -0.271 0.000 2.073 21 M HA -0.037 4.443 4.480 -0.000 0.000 0.258 21 M C 2.614 178.419 176.300 -0.824 0.000 1.070 21 M CA 1.443 56.364 55.300 -0.632 0.000 1.103 21 M CB -0.597 31.732 32.600 -0.452 0.000 1.321 21 M HN 0.195 nan 8.290 nan 0.000 0.405 22 I N -0.060 120.324 120.570 -0.311 0.000 2.087 22 I HA -0.352 3.818 4.170 -0.000 0.000 0.240 22 I C 2.621 178.685 176.117 -0.089 0.000 1.054 22 I CA 1.732 62.987 61.300 -0.075 0.000 1.311 22 I CB -0.768 37.264 38.000 0.053 0.000 1.024 22 I HN 0.436 nan 8.210 nan 0.000 0.402 23 E N 1.123 121.266 120.200 -0.095 0.000 2.070 23 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 23 E C 2.367 178.930 176.600 -0.063 0.000 1.004 23 E CA 1.697 58.063 56.400 -0.056 0.000 0.805 23 E CB 0.038 29.706 29.700 -0.053 0.000 0.744 23 E HN 0.380 nan 8.360 nan 0.000 0.451 24 R N -0.684 119.732 120.500 -0.140 0.000 2.070 24 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 24 R C 2.453 178.779 176.300 0.043 0.000 1.137 24 R CA 1.958 58.008 56.100 -0.085 0.000 0.945 24 R CB -0.502 29.711 30.300 -0.145 0.000 0.845 24 R HN 0.393 nan 8.270 nan 0.000 0.430 25 Y N 0.291 120.543 120.300 -0.080 0.000 2.128 25 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 25 Y C 2.900 178.772 175.900 -0.046 0.000 1.154 25 Y CA 1.060 59.099 58.100 -0.102 0.000 1.149 25 Y CB -0.715 37.682 38.460 -0.105 0.000 0.976 25 Y HN 0.328 nan 8.280 nan 0.000 0.505 26 T N -1.331 113.315 114.554 0.153 0.000 2.652 26 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 26 T C 2.054 176.782 174.700 0.048 0.000 1.039 26 T CA 1.185 63.338 62.100 0.088 0.000 1.153 26 T CB -0.869 68.040 68.868 0.070 0.000 0.863 26 T HN 0.354 nan 8.240 nan 0.000 0.428 27 A N 2.340 125.180 122.820 0.033 0.000 1.892 27 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 27 A C 2.910 180.502 177.584 0.013 0.000 1.188 27 A CA 2.525 54.571 52.037 0.016 0.000 0.631 27 A CB -1.583 17.420 19.000 0.005 0.000 0.822 27 A HN 0.884 nan 8.150 nan 0.000 0.447 28 A N -0.105 122.725 122.820 0.017 0.000 1.908 28 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 28 A C 2.136 179.716 177.584 -0.007 0.000 1.181 28 A CA 1.698 53.735 52.037 0.000 0.000 0.627 28 A CB -0.666 18.330 19.000 -0.007 0.000 0.818 28 A HN 0.549 nan 8.150 nan 0.000 0.445 29 I N -0.631 119.940 120.570 0.001 0.000 2.072 29 I HA -0.228 3.942 4.170 -0.000 0.000 0.235 29 I C 2.628 178.741 176.117 -0.007 0.000 1.058 29 I CA 1.878 63.174 61.300 -0.007 0.000 1.320 29 I CB -1.127 36.872 38.000 -0.001 0.000 1.047 29 I HN 0.261 nan 8.210 nan 0.000 0.397 30 T N 0.792 115.346 114.554 -0.000 0.000 2.737 30 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 30 T C 1.957 176.657 174.700 0.001 0.000 1.040 30 T CA 1.420 63.520 62.100 0.001 0.000 1.142 30 T CB -1.008 67.865 68.868 0.009 0.000 0.861 30 T HN 0.632 nan 8.240 nan 0.000 0.456 31 G N 1.385 110.185 108.800 0.001 0.000 2.503 31 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.221 31 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.221 31 G C 0.963 175.862 174.900 -0.002 0.000 1.131 31 G CA 0.714 45.814 45.100 -0.001 0.000 0.756 31 G HN 0.706 nan 8.290 nan 0.000 0.572 32 A N 0.304 123.121 122.820 -0.005 0.000 3.290 32 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 32 A C 0.558 178.141 177.584 -0.002 0.000 1.285 32 A CA 0.032 52.067 52.037 -0.004 0.000 1.060 32 A CB -0.071 18.925 19.000 -0.007 0.000 1.114 32 A HN 0.258 nan 8.150 nan 0.000 0.601 33 E N -0.917 119.283 120.200 -0.000 0.000 2.586 33 E HA -0.201 4.149 4.350 -0.000 0.000 0.259 33 E C 0.712 177.308 176.600 -0.008 0.000 1.107 33 E CA 0.990 57.391 56.400 0.001 0.000 0.754 33 E CB -2.236 27.468 29.700 0.005 0.000 1.335 33 E HN 0.926 nan 8.360 nan 0.000 0.411 34 G N 0.511 109.303 108.800 -0.013 0.000 2.590 34 G HA2 0.262 4.222 3.960 -0.000 0.000 0.276 34 G HA3 0.262 4.222 3.960 -0.000 0.000 0.276 34 G C 0.108 174.977 174.900 -0.051 0.000 1.337 34 G CA 0.225 45.305 45.100 -0.033 0.000 1.030 34 G HN 0.092 nan 8.290 nan 0.000 0.534 35 K N -0.294 120.039 120.400 -0.112 0.000 2.709 35 K HA 0.115 4.435 4.320 -0.000 0.000 0.288 35 K C -0.560 175.807 176.600 -0.389 0.000 1.362 35 K CA -0.423 55.771 56.287 -0.156 0.000 1.002 35 K CB 0.282 32.716 32.500 -0.110 0.000 1.407 35 K HN 0.415 nan 8.250 nan 0.000 0.526 36 I N 3.145 123.618 120.570 -0.163 0.000 2.618 36 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 36 I C 0.910 177.034 176.117 0.012 0.000 1.146 36 I CA 0.429 61.659 61.300 -0.116 0.000 1.425 36 I CB 0.576 38.583 38.000 0.011 0.000 1.383 36 I HN 0.648 nan 8.210 nan 0.000 0.562 37 H N 4.806 123.904 119.070 0.047 0.000 3.058 37 H HA 0.368 4.924 4.556 -0.000 0.000 0.266 37 H C 0.003 175.370 175.328 0.064 0.000 1.135 37 H CA -0.420 55.660 56.048 0.054 0.000 1.174 37 H CB 0.863 30.662 29.762 0.062 0.000 1.581 37 H HN 0.474 nan 8.280 nan 0.000 0.553 38 R N 1.457 122.055 120.500 0.163 0.000 2.868 38 R HA 0.152 4.492 4.340 -0.000 0.000 0.262 38 R C -2.426 173.930 176.300 0.093 0.000 1.163 38 R CA -0.513 55.662 56.100 0.126 0.000 1.105 38 R CB 1.052 31.431 30.300 0.132 0.000 1.270 38 R HN 0.021 nan 8.270 nan 0.000 0.437 39 L N 4.553 125.827 121.223 0.084 0.000 2.470 39 L HA 0.448 4.788 4.340 -0.000 0.000 0.253 39 L C -0.873 176.031 176.870 0.056 0.000 1.163 39 L CA -0.059 54.819 54.840 0.064 0.000 0.932 39 L CB 1.371 43.473 42.059 0.072 0.000 1.213 39 L HN 0.775 nan 8.230 nan 0.000 0.485 40 E N 1.519 121.734 120.200 0.025 0.000 2.197 40 E HA 0.196 4.546 4.350 -0.000 0.000 0.281 40 E C -0.781 175.793 176.600 -0.044 0.000 0.995 40 E CA -0.478 55.964 56.400 0.071 0.000 0.808 40 E CB 2.138 31.981 29.700 0.238 0.000 1.093 40 E HN 0.211 nan 8.360 nan 0.000 0.394 41 D N 3.572 124.027 120.400 0.092 0.000 2.479 41 D HA 0.077 4.717 4.640 -0.000 0.000 0.247 41 D C -0.142 176.296 176.300 0.230 0.000 1.119 41 D CA -0.549 53.502 54.000 0.085 0.000 0.922 41 D CB 0.199 41.065 40.800 0.111 0.000 1.014 41 D HN 0.490 nan 8.370 nan 0.000 0.510 42 W N 3.248 124.539 121.300 -0.015 0.000 2.699 42 W HA 0.184 4.843 4.660 -0.000 0.000 0.249 42 W C 1.649 178.084 176.519 -0.139 0.000 1.280 42 W CA 0.312 57.623 57.345 -0.057 0.000 1.345 42 W CB -1.127 28.304 29.460 -0.049 0.000 1.128 42 W HN 0.551 nan 8.180 nan 0.000 0.642 43 G N 0.715 109.479 108.800 -0.060 0.000 2.578 43 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.275 43 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.275 43 G C 0.201 174.692 174.900 -0.682 0.000 1.271 43 G CA -0.005 44.670 45.100 -0.708 0.000 0.941 43 G HN 0.199 nan 8.290 nan 0.000 0.564 44 R N 0.421 120.605 120.500 -0.526 0.000 2.623 44 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 44 R C 0.730 177.012 176.300 -0.030 0.000 1.043 44 R CA 0.633 56.632 56.100 -0.167 0.000 1.083 44 R CB 0.245 30.510 30.300 -0.059 0.000 0.974 44 R HN 0.706 nan 8.270 nan 0.000 0.436 45 R N 2.383 122.923 120.500 0.067 0.000 2.561 45 R HA 0.039 4.379 4.340 -0.000 0.000 0.266 45 R C -1.500 174.855 176.300 0.092 0.000 1.091 45 R CA -0.785 55.358 56.100 0.072 0.000 0.927 45 R CB 1.467 31.821 30.300 0.090 0.000 1.240 45 R HN 0.613 nan 8.270 nan 0.000 0.449 46 Q N 2.989 122.809 119.800 0.035 0.000 2.395 46 Q HA 0.211 4.551 4.340 -0.000 0.000 0.271 46 Q C -1.128 174.900 176.000 0.047 0.000 1.026 46 Q CA 0.416 56.244 55.803 0.043 0.000 0.900 46 Q CB 0.735 29.481 28.738 0.015 0.000 1.266 46 Q HN 0.528 nan 8.270 nan 0.000 0.430 47 L N 3.049 124.303 121.223 0.052 0.000 2.334 47 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 47 L C 0.908 177.754 176.870 -0.040 0.000 1.036 47 L CA -0.334 54.502 54.840 -0.006 0.000 0.807 47 L CB 1.417 43.439 42.059 -0.063 0.000 1.231 47 L HN 0.945 nan 8.230 nan 0.000 0.438 48 A N 2.515 125.280 122.820 -0.091 0.000 1.933 48 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 48 A C 0.321 177.966 177.584 0.101 0.000 1.175 48 A CA 1.413 53.458 52.037 0.013 0.000 0.628 48 A CB -0.335 18.720 19.000 0.092 0.000 0.814 48 A HN 0.693 nan 8.150 nan 0.000 0.444 49 Y N -3.964 116.375 120.300 0.064 0.000 2.562 49 Y HA 0.636 5.185 4.550 -0.000 0.000 0.345 49 Y C -3.043 172.915 175.900 0.096 0.000 1.045 49 Y CA -3.314 54.823 58.100 0.060 0.000 1.028 49 Y CB 0.858 39.346 38.460 0.046 0.000 1.297 49 Y HN -0.126 nan 8.280 nan 0.000 0.463 50 P HA 0.080 nan 4.420 nan 0.000 0.252 50 P C -0.123 177.309 177.300 0.221 0.000 1.694 50 P CA 0.389 63.635 63.100 0.244 0.000 1.163 50 P CB -0.046 31.843 31.700 0.314 0.000 1.934 51 I N 2.482 123.135 120.570 0.139 0.000 2.725 51 I HA -0.086 4.084 4.170 -0.000 0.000 0.296 51 I C 0.351 176.527 176.117 0.098 0.000 1.155 51 I CA 0.489 61.904 61.300 0.191 0.000 1.450 51 I CB -1.273 36.763 38.000 0.060 0.000 1.478 51 I HN 0.291 nan 8.210 nan 0.000 0.642 52 N N 6.359 125.126 118.700 0.113 0.000 2.610 52 N HA -0.240 4.500 4.740 -0.000 0.000 0.271 52 N C -0.824 174.710 175.510 0.040 0.000 1.146 52 N CA 1.124 54.216 53.050 0.071 0.000 0.711 52 N CB -0.347 38.177 38.487 0.062 0.000 0.883 52 N HN 0.720 nan 8.380 nan 0.000 0.548 53 K N -0.306 120.119 120.400 0.042 0.000 2.672 53 K HA -0.174 4.146 4.320 -0.000 0.000 0.595 53 K C -0.157 176.384 176.600 -0.098 0.000 2.575 53 K CA 0.564 56.848 56.287 -0.005 0.000 1.990 53 K CB -0.484 32.019 32.500 0.005 0.000 2.751 53 K HN 0.903 nan 8.250 nan 0.000 0.150 54 L N 1.732 122.806 121.223 -0.249 0.000 0.809 54 L HA -0.209 4.131 4.340 -0.000 0.000 0.364 54 L C 0.909 177.554 176.870 -0.375 0.000 1.004 54 L CA 1.235 55.811 54.840 -0.440 0.000 1.222 54 L CB -0.325 41.542 42.059 -0.320 0.000 0.271 54 L HN 0.961 nan 8.230 nan 0.000 0.176 55 H N 2.539 121.587 119.070 -0.037 0.000 2.472 55 H HA 0.433 4.989 4.556 -0.000 0.000 0.287 55 H C -0.115 175.194 175.328 -0.032 0.000 1.112 55 H CA -0.407 55.620 56.048 -0.034 0.000 1.021 55 H CB 0.432 30.186 29.762 -0.012 0.000 1.635 55 H HN 0.281 nan 8.280 nan 0.000 0.559 56 K N 1.120 121.500 120.400 -0.033 0.000 2.601 56 K HA 0.636 4.956 4.320 -0.000 0.000 0.249 56 K C -0.731 175.847 176.600 -0.036 0.000 0.966 56 K CA -0.255 56.031 56.287 -0.002 0.000 0.827 56 K CB 2.746 35.243 32.500 -0.006 0.000 1.178 56 K HN 0.288 nan 8.250 nan 0.000 0.437 57 A N 1.598 124.439 122.820 0.036 0.000 2.468 57 A HA 0.651 4.971 4.320 -0.000 0.000 0.277 57 A C -1.194 176.436 177.584 0.078 0.000 1.203 57 A CA -0.478 51.542 52.037 -0.029 0.000 0.932 57 A CB 0.750 19.614 19.000 -0.226 0.000 1.438 57 A HN 0.817 nan 8.150 nan 0.000 0.468 58 H N -0.626 118.384 119.070 -0.100 0.000 2.761 58 H HA 0.497 5.053 4.556 -0.000 0.000 0.263 58 H C -1.651 173.611 175.328 -0.110 0.000 1.292 58 H CA -0.351 55.696 56.048 -0.001 0.000 1.540 58 H CB 0.001 29.764 29.762 0.001 0.000 1.569 58 H HN 0.533 nan 8.280 nan 0.000 0.510 59 Y N 2.115 122.426 120.300 0.018 0.000 2.379 59 Y HA 0.363 4.913 4.550 -0.000 0.000 0.337 59 Y C 0.193 175.858 175.900 -0.391 0.000 1.238 59 Y CA -0.292 57.706 58.100 -0.170 0.000 1.405 59 Y CB 0.851 39.287 38.460 -0.039 0.000 1.310 59 Y HN 0.187 nan 8.280 nan 0.000 0.569 60 V N 3.574 123.124 119.914 -0.606 0.000 3.012 60 V HA 0.293 4.413 4.120 -0.000 0.000 0.307 60 V C -0.800 174.832 176.094 -0.769 0.000 1.166 60 V CA -1.030 60.822 62.300 -0.746 0.000 0.974 60 V CB 2.289 33.549 31.823 -0.939 0.000 1.040 60 V HN 0.524 nan 8.190 nan 0.000 0.428 61 L N 1.962 122.836 121.223 -0.581 0.000 2.376 61 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 61 L C 0.241 177.056 176.870 -0.091 0.000 1.035 61 L CA -0.013 54.620 54.840 -0.344 0.000 0.800 61 L CB 1.928 43.837 42.059 -0.251 0.000 1.290 61 L HN 0.904 nan 8.230 nan 0.000 0.462 62 M N 0.217 119.823 119.600 0.010 0.000 1.676 62 M HA 0.220 4.700 4.480 -0.000 0.000 0.177 62 M C 0.265 176.619 176.300 0.090 0.000 1.373 62 M CA 0.306 55.663 55.300 0.095 0.000 0.824 62 M CB -0.245 32.457 32.600 0.169 0.000 1.601 62 M HN 0.583 nan 8.290 nan 0.000 0.602 63 N N 0.412 119.173 118.700 0.101 0.000 2.708 63 N HA -0.125 4.615 4.740 -0.000 0.000 0.251 63 N C -1.163 174.392 175.510 0.075 0.000 1.017 63 N CA 0.538 53.660 53.050 0.119 0.000 0.742 63 N CB -0.713 37.856 38.487 0.137 0.000 0.943 63 N HN 0.190 nan 8.380 nan 0.000 0.539 64 V N 0.230 120.171 119.914 0.045 0.000 2.607 64 V HA 0.154 4.274 4.120 -0.000 0.000 0.289 64 V C 0.731 176.751 176.094 -0.124 0.000 1.053 64 V CA -0.382 61.867 62.300 -0.084 0.000 0.996 64 V CB 1.776 33.587 31.823 -0.020 0.000 0.995 64 V HN 0.177 nan 8.190 nan 0.000 0.476 65 E N 3.511 123.473 120.200 -0.397 0.000 2.063 65 E HA 0.635 4.985 4.350 -0.000 0.000 0.265 65 E C -0.662 175.785 176.600 -0.255 0.000 0.919 65 E CA -0.240 55.867 56.400 -0.489 0.000 0.756 65 E CB 1.205 30.319 29.700 -0.977 0.000 1.120 65 E HN 0.843 nan 8.360 nan 0.000 0.414 66 A N 5.220 128.006 122.820 -0.057 0.000 2.602 66 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 66 A C -2.816 174.834 177.584 0.111 0.000 1.114 66 A CA -1.341 50.703 52.037 0.011 0.000 0.683 66 A CB 1.757 20.765 19.000 0.014 0.000 1.281 66 A HN 0.495 nan 8.150 nan 0.000 0.416 67 P HA 0.060 nan 4.420 nan 0.000 0.271 67 P C 0.415 177.788 177.300 0.122 0.000 1.220 67 P CA 0.222 63.380 63.100 0.095 0.000 0.768 67 P CB 0.835 32.563 31.700 0.046 0.000 0.848 68 Q N 2.317 122.222 119.800 0.176 0.000 2.242 68 Q HA -0.296 4.044 4.340 -0.000 0.000 0.211 68 Q C 1.680 177.673 176.000 -0.012 0.000 0.992 68 Q CA 1.552 57.421 55.803 0.110 0.000 0.889 68 Q CB -0.556 28.266 28.738 0.139 0.000 0.913 68 Q HN 0.463 nan 8.270 nan 0.000 0.422 69 E N 1.319 121.521 120.200 0.004 0.000 2.021 69 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 69 E C 2.145 178.712 176.600 -0.055 0.000 1.015 69 E CA 2.489 58.875 56.400 -0.023 0.000 0.824 69 E CB -0.197 29.497 29.700 -0.010 0.000 0.762 69 E HN 0.460 nan 8.360 nan 0.000 0.454 70 V N 0.543 120.428 119.914 -0.050 0.000 2.261 70 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 70 V C 2.804 178.821 176.094 -0.129 0.000 1.047 70 V CA 2.063 64.317 62.300 -0.076 0.000 1.015 70 V CB -1.431 30.361 31.823 -0.052 0.000 0.642 70 V HN 0.378 nan 8.190 nan 0.000 0.446 71 I N 1.014 121.496 120.570 -0.146 0.000 2.423 71 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 71 I C 2.033 177.994 176.117 -0.259 0.000 1.151 71 I CA 2.438 63.593 61.300 -0.242 0.000 1.421 71 I CB -1.182 36.550 38.000 -0.446 0.000 1.079 71 I HN 0.430 nan 8.210 nan 0.000 0.431 72 D N 0.927 121.202 120.400 -0.209 0.000 2.123 72 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 72 D C 2.060 178.263 176.300 -0.163 0.000 0.976 72 D CA 1.293 55.191 54.000 -0.170 0.000 0.831 72 D CB -0.057 40.673 40.800 -0.117 0.000 0.974 72 D HN 0.504 nan 8.370 nan 0.000 0.469 73 E N -0.157 119.952 120.200 -0.153 0.000 2.058 73 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 73 E C 2.180 178.634 176.600 -0.244 0.000 0.997 73 E CA 0.778 57.086 56.400 -0.153 0.000 0.801 73 E CB -0.287 29.338 29.700 -0.125 0.000 0.746 73 E HN 0.296 nan 8.360 nan 0.000 0.450 74 L N 1.881 122.911 121.223 -0.320 0.000 2.042 74 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 74 L C 1.965 178.434 176.870 -0.668 0.000 1.076 74 L CA 1.842 56.335 54.840 -0.578 0.000 0.749 74 L CB -0.365 41.357 42.059 -0.562 0.000 0.893 74 L HN 0.052 nan 8.230 nan 0.000 0.432 75 E N -0.828 119.192 120.200 -0.300 0.000 2.097 75 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 75 E C 2.049 178.572 176.600 -0.129 0.000 1.000 75 E CA 2.013 58.381 56.400 -0.053 0.000 0.804 75 E CB -0.311 29.348 29.700 -0.068 0.000 0.740 75 E HN 0.810 nan 8.360 nan 0.000 0.454 76 T N -0.804 113.610 114.554 -0.234 0.000 2.737 76 T HA -0.203 4.147 4.350 -0.000 0.000 0.265 76 T C 2.261 176.741 174.700 -0.367 0.000 1.038 76 T CA 2.063 63.984 62.100 -0.298 0.000 1.144 76 T CB -1.045 67.694 68.868 -0.215 0.000 0.866 76 T HN 0.282 nan 8.240 nan 0.000 0.434 77 T N 0.070 114.422 114.554 -0.336 0.000 2.737 77 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 77 T C 1.720 176.269 174.700 -0.251 0.000 1.040 77 T CA 1.367 63.302 62.100 -0.275 0.000 1.142 77 T CB -1.385 67.244 68.868 -0.399 0.000 0.861 77 T HN 0.492 nan 8.240 nan 0.000 0.456 78 F N 1.694 121.487 119.950 -0.261 0.000 2.202 78 F HA -0.048 4.479 4.527 -0.000 0.000 0.301 78 F C 2.954 178.651 175.800 -0.172 0.000 1.082 78 F CA 0.662 58.528 58.000 -0.222 0.000 1.313 78 F CB -0.137 38.711 39.000 -0.254 0.000 1.024 78 F HN 0.041 nan 8.300 nan 0.000 0.495 79 R N -0.494 119.941 120.500 -0.107 0.000 2.153 79 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 79 R C 0.678 176.893 176.300 -0.141 0.000 1.072 79 R CA 0.713 56.681 56.100 -0.221 0.000 0.990 79 R CB -0.775 29.241 30.300 -0.473 0.000 0.889 79 R HN 0.203 nan 8.270 nan 0.000 0.452 80 F N 0.915 120.864 119.950 -0.002 0.000 2.986 80 F HA 0.291 4.818 4.527 -0.000 0.000 0.297 80 F C 0.447 176.243 175.800 -0.006 0.000 1.210 80 F CA -1.165 56.828 58.000 -0.012 0.000 1.346 80 F CB -0.406 38.574 39.000 -0.032 0.000 1.007 80 F HN -0.147 nan 8.300 nan 0.000 0.512 81 N N 1.030 119.827 118.700 0.162 0.000 2.722 81 N HA 0.021 4.761 4.740 -0.000 0.000 0.242 81 N C 0.555 176.126 175.510 0.102 0.000 1.398 81 N CA -0.008 53.112 53.050 0.117 0.000 0.755 81 N CB 0.447 39.002 38.487 0.114 0.000 1.268 81 N HN 0.100 nan 8.380 nan 0.000 0.522 82 D N 0.982 121.433 120.400 0.085 0.000 2.286 82 D HA -0.271 4.369 4.640 -0.000 0.000 0.195 82 D C 1.574 177.912 176.300 0.063 0.000 1.012 82 D CA 1.472 55.511 54.000 0.065 0.000 0.901 82 D CB -0.116 40.706 40.800 0.036 0.000 0.903 82 D HN 0.563 nan 8.370 nan 0.000 0.451 83 A N 0.974 123.830 122.820 0.059 0.000 1.883 83 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 83 A C 1.545 179.204 177.584 0.124 0.000 1.186 83 A CA 1.032 53.111 52.037 0.069 0.000 0.624 83 A CB -0.529 18.503 19.000 0.054 0.000 0.822 83 A HN 0.233 nan 8.150 nan 0.000 0.444 84 V N 0.269 120.266 119.914 0.139 0.000 2.649 84 V HA 0.430 4.550 4.120 -0.000 0.000 0.292 84 V C 0.441 176.592 176.094 0.096 0.000 1.055 84 V CA -0.368 62.027 62.300 0.158 0.000 1.023 84 V CB 0.812 32.785 31.823 0.250 0.000 0.992 84 V HN 0.415 nan 8.190 nan 0.000 0.480 85 I N 4.825 125.422 120.570 0.045 0.000 5.919 85 I HA 0.455 4.625 4.170 -0.000 0.000 0.200 85 I C 0.900 176.990 176.117 -0.046 0.000 0.707 85 I CA -1.086 60.217 61.300 0.005 0.000 2.435 85 I CB -0.129 37.861 38.000 -0.017 0.000 1.363 85 I HN 0.425 nan 8.210 nan 0.000 0.496 86 R N 1.813 122.270 120.500 -0.072 0.000 2.817 86 R HA 0.121 4.461 4.340 -0.000 0.000 0.264 86 R C -0.292 175.914 176.300 -0.157 0.000 1.009 86 R CA 0.559 56.607 56.100 -0.088 0.000 1.133 86 R CB 0.252 30.510 30.300 -0.070 0.000 1.013 86 R HN 0.669 nan 8.270 nan 0.000 0.453 87 S N 2.242 117.839 115.700 -0.171 0.000 2.605 87 S HA 0.380 4.850 4.470 -0.000 0.000 0.279 87 S C -0.954 173.539 174.600 -0.178 0.000 1.166 87 S CA -0.950 57.079 58.200 -0.285 0.000 0.975 87 S CB 1.136 63.978 63.200 -0.597 0.000 1.111 87 S HN 0.591 nan 8.310 nan 0.000 0.465 88 M N 4.648 124.173 119.600 -0.125 0.000 2.662 88 M HA 0.873 5.353 4.480 -0.000 0.000 0.310 88 M C -1.814 174.468 176.300 -0.030 0.000 1.204 88 M CA -0.728 54.542 55.300 -0.051 0.000 0.891 88 M CB 2.090 34.690 32.600 -0.001 0.000 1.732 88 M HN 0.907 nan 8.290 nan 0.000 0.467 89 V N 4.935 124.854 119.914 0.008 0.000 2.697 89 V HA 0.457 4.577 4.120 -0.000 0.000 0.296 89 V C -1.518 174.642 176.094 0.111 0.000 1.140 89 V CA -0.394 61.938 62.300 0.053 0.000 0.921 89 V CB 1.979 33.804 31.823 0.004 0.000 1.036 89 V HN 1.088 nan 8.190 nan 0.000 0.438 90 M N 5.235 124.927 119.600 0.153 0.000 2.705 90 M HA 0.707 5.187 4.480 -0.000 0.000 0.272 90 M C 0.333 176.780 176.300 0.245 0.000 1.172 90 M CA -0.416 54.979 55.300 0.158 0.000 0.901 90 M CB 1.266 33.926 32.600 0.100 0.000 1.516 90 M HN 0.824 nan 8.290 nan 0.000 0.530 91 R N -1.357 119.215 120.500 0.120 0.000 2.603 91 R HA 0.585 4.925 4.340 -0.000 0.000 0.231 91 R C 0.457 176.695 176.300 -0.104 0.000 1.263 91 R CA -0.597 55.483 56.100 -0.032 0.000 1.102 91 R CB -0.600 29.670 30.300 -0.050 0.000 1.527 91 R HN 0.604 nan 8.270 nan 0.000 0.554 92 T N 0.333 114.758 114.554 -0.216 0.000 2.275 92 T HA -0.256 4.094 4.350 -0.000 0.000 0.215 92 T C 0.512 175.122 174.700 -0.150 0.000 1.557 92 T CA 1.934 63.919 62.100 -0.190 0.000 1.287 92 T CB -0.508 68.144 68.868 -0.360 0.000 0.868 92 T HN 0.769 nan 8.240 nan 0.000 0.385 93 K N 0.160 120.425 120.400 -0.226 0.000 3.379 93 K HA -0.191 4.129 4.320 -0.000 0.000 0.300 93 K C -0.828 175.713 176.600 -0.098 0.000 1.302 93 K CA 0.824 57.013 56.287 -0.163 0.000 0.877 93 K CB -2.053 30.416 32.500 -0.051 0.000 1.343 93 K HN 0.857 nan 8.250 nan 0.000 0.488 94 H N -2.306 116.636 119.070 -0.214 0.000 3.905 94 H HA -0.067 4.489 4.556 -0.000 0.000 0.316 94 H C 0.064 175.360 175.328 -0.054 0.000 0.831 94 H CA 0.078 56.010 56.048 -0.194 0.000 0.929 94 H CB -0.583 29.120 29.762 -0.097 0.000 1.374 94 H HN 0.544 nan 8.280 nan 0.000 0.337 95 A N 3.349 126.286 122.820 0.196 0.000 2.602 95 A HA 0.149 4.469 4.320 -0.000 0.000 0.256 95 A C 0.600 178.312 177.584 0.214 0.000 0.956 95 A CA 0.891 53.175 52.037 0.412 0.000 0.878 95 A CB 0.043 19.346 19.000 0.504 0.000 0.834 95 A HN 0.433 nan 8.150 nan 0.000 0.473 96 V N 3.095 123.137 119.914 0.212 0.000 2.612 96 V HA 0.785 4.905 4.120 -0.000 0.000 0.301 96 V C 0.439 176.619 176.094 0.142 0.000 1.046 96 V CA -0.288 62.097 62.300 0.141 0.000 0.946 96 V CB 1.874 33.774 31.823 0.128 0.000 1.003 96 V HN 0.971 nan 8.190 nan 0.000 0.459 97 T N 4.090 118.703 114.554 0.098 0.000 3.395 97 T HA 0.536 4.886 4.350 -0.000 0.000 0.330 97 T C -0.793 173.950 174.700 0.072 0.000 1.076 97 T CA -0.283 61.873 62.100 0.092 0.000 1.070 97 T CB 1.309 70.212 68.868 0.059 0.000 1.119 97 T HN 1.194 nan 8.240 nan 0.000 0.462 98 E N 2.901 123.151 120.200 0.084 0.000 8.509 98 E HA 0.082 4.432 4.350 -0.000 0.000 0.546 98 E C -0.026 176.620 176.600 0.075 0.000 1.431 98 E CA 0.973 57.416 56.400 0.072 0.000 2.652 98 E CB -1.152 28.577 29.700 0.048 0.000 0.972 98 E HN 2.233 nan 8.360 nan 0.000 0.264 99 A N 0.078 122.934 122.820 0.060 0.000 5.691 99 A HA 0.049 4.369 4.320 -0.000 0.000 0.271 99 A C 0.821 178.447 177.584 0.070 0.000 2.133 99 A CA 3.000 55.065 52.037 0.047 0.000 0.713 99 A CB -2.443 16.581 19.000 0.040 0.000 1.115 99 A HN 2.642 nan 8.150 nan 0.000 0.356 100 S N 0.000 115.735 115.700 0.059 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 100 S CA 0.000 58.247 58.200 0.078 0.000 1.107 100 S CB 0.000 63.354 63.200 0.256 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517