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 1vqn_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.161 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 2 W N 3.524 124.825 121.300 0.000 0.000 2.261 2 W HA 0.571 5.231 4.660 0.000 0.000 0.323 2 W C -0.619 175.900 176.519 -0.000 0.000 1.243 2 W CA -0.427 56.919 57.345 0.003 0.000 1.210 2 W CB 0.069 29.531 29.460 0.004 0.000 1.149 2 W HN 0.453 nan 8.180 nan 0.000 0.562 3 D N 1.562 122.114 120.400 0.253 0.000 2.312 3 D HA 0.135 4.775 4.640 0.000 0.000 0.248 3 D C 1.099 177.581 176.300 0.305 0.000 1.086 3 D CA -0.509 53.569 54.000 0.131 0.000 0.948 3 D CB 2.768 43.628 40.800 0.099 0.000 1.162 3 D HN 0.120 nan 8.370 nan 0.000 0.446 4 V N 1.027 121.033 119.914 0.153 0.000 2.302 4 V HA -0.058 4.062 4.120 0.000 0.000 0.243 4 V C 1.206 177.382 176.094 0.138 0.000 1.036 4 V CA 0.859 63.290 62.300 0.218 0.000 1.020 4 V CB -0.058 31.815 31.823 0.083 0.000 0.657 4 V HN 0.455 nan 8.190 nan 0.000 0.453 5 I N 0.823 121.434 120.570 0.068 0.000 2.301 5 I HA 0.139 4.309 4.170 0.000 0.000 0.292 5 I C 1.157 177.346 176.117 0.120 0.000 1.046 5 I CA 0.103 61.438 61.300 0.058 0.000 1.282 5 I CB 0.995 38.999 38.000 0.007 0.000 1.409 5 I HN 0.150 nan 8.210 nan 0.000 0.484 6 K N 4.424 124.890 120.400 0.110 0.000 2.021 6 K HA 0.004 4.324 4.320 0.000 0.000 0.205 6 K C -0.158 176.583 176.600 0.236 0.000 1.047 6 K CA 1.040 57.408 56.287 0.135 0.000 0.943 6 K CB 0.133 32.674 32.500 0.070 0.000 0.725 6 K HN 0.800 nan 8.250 nan 0.000 0.439 7 H N -3.617 115.582 119.070 0.215 0.000 2.984 7 H HA 0.275 4.831 4.556 0.000 0.000 0.298 7 H C -3.274 172.194 175.328 0.232 0.000 1.378 7 H CA -1.917 54.259 56.048 0.213 0.000 1.241 7 H CB 0.523 30.360 29.762 0.125 0.000 1.894 7 H HN -0.249 nan 8.280 nan 0.000 0.511 8 P HA 0.081 nan 4.420 nan 0.000 0.271 8 P C -0.688 176.693 177.300 0.136 0.000 1.216 8 P CA 0.040 63.141 63.100 0.001 0.000 0.776 8 P CB 0.310 31.965 31.700 -0.074 0.000 0.881 9 H N 3.347 122.351 119.070 -0.110 0.000 2.690 9 H HA 0.289 4.845 4.556 0.000 0.000 0.289 9 H C -0.979 174.308 175.328 -0.070 0.000 1.089 9 H CA -0.425 55.608 56.048 -0.024 0.000 1.299 9 H CB 0.566 30.292 29.762 -0.060 0.000 1.405 9 H HN 0.111 nan 8.280 nan 0.000 0.463 10 V N 6.817 126.596 119.914 -0.225 0.000 2.311 10 V HA 0.429 4.549 4.120 0.000 0.000 0.275 10 V C -0.529 175.435 176.094 -0.216 0.000 1.022 10 V CA 0.126 62.320 62.300 -0.177 0.000 0.830 10 V CB 0.891 32.642 31.823 -0.119 0.000 1.012 10 V HN 0.952 nan 8.190 nan 0.000 0.452 11 T N 1.463 115.926 114.554 -0.151 0.000 2.816 11 T HA 0.525 4.875 4.350 0.000 0.000 0.299 11 T C 0.620 175.283 174.700 -0.062 0.000 1.230 11 T CA -0.108 61.927 62.100 -0.107 0.000 1.007 11 T CB 1.743 70.564 68.868 -0.078 0.000 1.289 11 T HN 0.446 nan 8.240 nan 0.000 0.508 12 E N 0.839 121.009 120.200 -0.049 0.000 2.070 12 E HA -0.152 4.198 4.350 0.000 0.000 0.197 12 E C 1.926 178.493 176.600 -0.054 0.000 1.004 12 E CA 1.663 58.032 56.400 -0.051 0.000 0.805 12 E CB -0.188 29.492 29.700 -0.033 0.000 0.744 12 E HN 0.727 nan 8.360 nan 0.000 0.451 13 K N 0.486 120.873 120.400 -0.022 0.000 2.057 13 K HA -0.133 4.187 4.320 0.000 0.000 0.207 13 K C 2.167 178.746 176.600 -0.035 0.000 1.049 13 K CA 1.264 57.540 56.287 -0.017 0.000 0.931 13 K CB -0.208 32.302 32.500 0.016 0.000 0.714 13 K HN 0.176 nan 8.250 nan 0.000 0.440 14 A N 1.185 123.998 122.820 -0.011 0.000 1.883 14 A HA -0.201 4.119 4.320 0.000 0.000 0.217 14 A C 2.112 179.638 177.584 -0.096 0.000 1.186 14 A CA 1.766 53.786 52.037 -0.028 0.000 0.624 14 A CB -0.460 18.547 19.000 0.011 0.000 0.822 14 A HN 0.283 nan 8.150 nan 0.000 0.444 15 M N 0.225 119.754 119.600 -0.118 0.000 2.080 15 M HA -0.148 4.332 4.480 0.000 0.000 0.260 15 M C 1.777 177.920 176.300 -0.263 0.000 1.068 15 M CA 1.420 56.620 55.300 -0.167 0.000 1.109 15 M CB -1.882 30.625 32.600 -0.155 0.000 1.342 15 M HN 0.415 nan 8.290 nan 0.000 0.405 16 N N 1.042 119.564 118.700 -0.296 0.000 2.069 16 N HA -0.168 4.572 4.740 0.000 0.000 0.191 16 N C 1.331 176.637 175.510 -0.339 0.000 1.031 16 N CA 1.508 54.260 53.050 -0.497 0.000 0.852 16 N CB -0.650 37.666 38.487 -0.286 0.000 1.018 16 N HN 0.313 nan 8.380 nan 0.000 0.423 17 D N 0.343 120.653 120.400 -0.150 0.000 2.221 17 D HA -0.129 4.511 4.640 0.000 0.000 0.204 17 D C 1.881 178.137 176.300 -0.075 0.000 0.982 17 D CA 0.525 54.486 54.000 -0.066 0.000 0.857 17 D CB -0.103 40.671 40.800 -0.043 0.000 0.934 17 D HN 0.321 nan 8.370 nan 0.000 0.475 18 M N -0.216 119.307 119.600 -0.130 0.000 2.287 18 M HA -0.088 4.392 4.480 0.000 0.000 0.266 18 M C 0.683 176.924 176.300 -0.099 0.000 1.079 18 M CA 1.327 56.562 55.300 -0.108 0.000 1.146 18 M CB 0.371 32.895 32.600 -0.126 0.000 1.374 18 M HN -0.201 nan 8.290 nan 0.000 0.435 19 D N -0.349 119.927 120.400 -0.207 0.000 2.249 19 D HA -0.000 4.640 4.640 0.000 0.000 0.205 19 D C 1.553 177.944 176.300 0.151 0.000 0.962 19 D CA 1.242 55.153 54.000 -0.148 0.000 0.860 19 D CB 0.021 40.596 40.800 -0.375 0.000 0.955 19 D HN 0.481 nan 8.370 nan 0.000 0.505 20 F N 0.005 119.951 119.950 -0.008 0.000 2.694 20 F HA 0.215 4.742 4.527 0.000 0.000 0.292 20 F C 1.741 177.538 175.800 -0.004 0.000 1.121 20 F CA -0.089 57.908 58.000 -0.005 0.000 1.352 20 F CB 0.679 39.677 39.000 -0.004 0.000 1.107 20 F HN -0.254 nan 8.300 nan 0.000 0.597 21 Q N -0.079 119.815 119.800 0.158 0.000 2.118 21 Q HA 0.091 4.431 4.340 0.000 0.000 0.219 21 Q C -0.335 175.696 176.000 0.052 0.000 0.794 21 Q CA -0.193 55.666 55.803 0.093 0.000 1.035 21 Q CB 0.584 29.368 28.738 0.076 0.000 1.177 21 Q HN 0.149 nan 8.270 nan 0.000 0.478 22 N N 1.880 120.606 118.700 0.043 0.000 2.727 22 N HA -0.181 4.559 4.740 0.000 0.000 0.249 22 N C -1.424 174.093 175.510 0.011 0.000 1.048 22 N CA 0.942 54.005 53.050 0.023 0.000 0.714 22 N CB -0.485 38.020 38.487 0.029 0.000 0.959 22 N HN 0.200 nan 8.380 nan 0.000 0.544 23 K N 0.118 120.517 120.400 -0.002 0.000 2.207 23 K HA 0.592 4.912 4.320 0.000 0.000 0.255 23 K C -0.290 176.286 176.600 -0.040 0.000 0.941 23 K CA -0.711 55.573 56.287 -0.005 0.000 0.825 23 K CB 1.488 33.988 32.500 0.000 0.000 1.119 23 K HN 0.062 nan 8.250 nan 0.000 0.430 24 L N 2.366 123.572 121.223 -0.028 0.000 2.346 24 L HA 0.399 4.739 4.340 0.000 0.000 0.274 24 L C -0.494 176.291 176.870 -0.143 0.000 1.007 24 L CA -0.826 53.931 54.840 -0.138 0.000 0.818 24 L CB 1.989 43.976 42.059 -0.119 0.000 1.284 24 L HN 0.479 nan 8.230 nan 0.000 0.424 25 Q N 2.265 121.874 119.800 -0.319 0.000 2.312 25 Q HA 0.631 4.971 4.340 0.000 0.000 0.263 25 Q C -1.634 174.119 176.000 -0.412 0.000 0.995 25 Q CA -0.485 55.200 55.803 -0.195 0.000 0.853 25 Q CB 2.506 31.198 28.738 -0.077 0.000 1.300 25 Q HN 0.331 nan 8.270 nan 0.000 0.448 26 F N 0.208 120.143 119.950 -0.025 0.000 2.588 26 F HA 0.622 5.149 4.527 0.000 0.000 0.314 26 F C -0.208 175.534 175.800 -0.096 0.000 1.069 26 F CA -1.095 56.884 58.000 -0.035 0.000 0.931 26 F CB 1.585 40.568 39.000 -0.028 0.000 1.260 26 F HN 0.496 nan 8.300 nan 0.000 0.465 27 A N 2.112 124.926 122.820 -0.009 0.000 2.276 27 A HA 0.748 5.068 4.320 0.000 0.000 0.300 27 A C -0.583 176.962 177.584 -0.066 0.000 1.235 27 A CA -0.453 51.487 52.037 -0.162 0.000 0.867 27 A CB 0.274 18.920 19.000 -0.590 0.000 1.137 27 A HN 0.903 nan 8.150 nan 0.000 0.527 28 V N -0.001 119.903 119.914 -0.016 0.000 3.126 28 V HA 0.562 4.682 4.120 0.000 0.000 0.314 28 V C -0.205 175.889 176.094 -0.001 0.000 1.138 28 V CA -1.131 61.180 62.300 0.018 0.000 1.034 28 V CB 1.706 33.549 31.823 0.033 0.000 1.075 28 V HN 0.762 nan 8.190 nan 0.000 0.442 29 D N 2.066 122.482 120.400 0.028 0.000 2.417 29 D HA 0.018 4.658 4.640 0.000 0.000 0.250 29 D C 0.882 177.081 176.300 -0.169 0.000 1.166 29 D CA 0.438 54.385 54.000 -0.089 0.000 0.881 29 D CB 1.346 42.082 40.800 -0.106 0.000 1.164 29 D HN 0.864 nan 8.370 nan 0.000 0.467 30 D N 3.547 123.829 120.400 -0.197 0.000 2.389 30 D HA -0.193 4.447 4.640 0.000 0.000 0.221 30 D C 0.912 177.086 176.300 -0.210 0.000 0.974 30 D CA 0.555 54.456 54.000 -0.166 0.000 0.923 30 D CB 0.016 40.734 40.800 -0.137 0.000 0.892 30 D HN 0.452 nan 8.370 nan 0.000 0.518 31 R N 0.158 120.423 120.500 -0.391 0.000 2.312 31 R HA 0.312 4.652 4.340 0.000 0.000 0.205 31 R C 0.847 177.108 176.300 -0.065 0.000 0.904 31 R CA 0.062 55.956 56.100 -0.345 0.000 1.052 31 R CB 0.498 30.377 30.300 -0.701 0.000 1.014 31 R HN 0.066 nan 8.270 nan 0.000 0.503 32 A N 1.924 124.748 122.820 0.007 0.000 2.401 32 A HA 0.296 4.616 4.320 0.000 0.000 0.259 32 A C 0.516 178.161 177.584 0.101 0.000 1.103 32 A CA -0.372 51.797 52.037 0.219 0.000 0.789 32 A CB 0.462 19.610 19.000 0.246 0.000 1.035 32 A HN 0.290 nan 8.150 nan 0.000 0.491 33 S N 2.269 118.031 115.700 0.104 0.000 2.669 33 S HA 0.320 4.790 4.470 0.000 0.000 0.270 33 S C 0.864 175.487 174.600 0.038 0.000 1.225 33 S CA -0.402 57.831 58.200 0.055 0.000 0.991 33 S CB 0.920 64.150 63.200 0.050 0.000 0.987 33 S HN 0.656 nan 8.310 nan 0.000 0.552 34 K N 0.702 121.115 120.400 0.023 0.000 2.063 34 K HA -0.087 4.233 4.320 0.000 0.000 0.208 34 K C 2.245 178.851 176.600 0.011 0.000 1.048 34 K CA 1.511 57.806 56.287 0.014 0.000 0.928 34 K CB -1.000 31.507 32.500 0.011 0.000 0.713 34 K HN 0.818 nan 8.250 nan 0.000 0.442 35 G N 1.432 110.240 108.800 0.013 0.000 2.422 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 35 G C 1.164 176.066 174.900 0.004 0.000 1.146 35 G CA 0.667 45.771 45.100 0.007 0.000 0.769 35 G HN 0.348 nan 8.290 nan 0.000 0.547 36 E N -0.074 120.135 120.200 0.015 0.000 2.152 36 E HA -0.032 4.318 4.350 0.000 0.000 0.192 36 E C 2.648 179.246 176.600 -0.002 0.000 0.983 36 E CA 0.559 56.966 56.400 0.011 0.000 0.818 36 E CB 0.003 29.731 29.700 0.047 0.000 0.758 36 E HN 0.321 nan 8.360 nan 0.000 0.467 37 V N 1.394 121.308 119.914 -0.001 0.000 2.379 37 V HA -0.228 3.892 4.120 0.000 0.000 0.245 37 V C 2.311 178.366 176.094 -0.065 0.000 1.044 37 V CA 1.705 63.982 62.300 -0.039 0.000 1.036 37 V CB -0.598 31.208 31.823 -0.028 0.000 0.664 37 V HN 0.297 nan 8.190 nan 0.000 0.453 38 A N 0.206 123.006 122.820 -0.034 0.000 1.858 38 A HA -0.261 4.059 4.320 0.000 0.000 0.216 38 A C 2.031 179.598 177.584 -0.028 0.000 1.190 38 A CA 2.131 54.152 52.037 -0.027 0.000 0.617 38 A CB -0.721 18.273 19.000 -0.009 0.000 0.827 38 A HN 0.528 nan 8.150 nan 0.000 0.443 39 D N 0.076 120.462 120.400 -0.024 0.000 2.097 39 D HA -0.089 4.551 4.640 0.000 0.000 0.195 39 D C 2.289 178.571 176.300 -0.031 0.000 0.989 39 D CA 1.635 55.621 54.000 -0.023 0.000 0.827 39 D CB -0.630 40.154 40.800 -0.026 0.000 0.966 39 D HN 0.416 nan 8.370 nan 0.000 0.456 40 A N 0.873 123.665 122.820 -0.046 0.000 1.892 40 A HA -0.194 4.126 4.320 0.000 0.000 0.218 40 A C 2.601 180.159 177.584 -0.042 0.000 1.188 40 A CA 1.737 53.740 52.037 -0.056 0.000 0.631 40 A CB -0.919 18.040 19.000 -0.069 0.000 0.822 40 A HN 0.164 nan 8.150 nan 0.000 0.447 41 V N 0.159 120.033 119.914 -0.067 0.000 2.343 41 V HA -0.276 3.844 4.120 0.000 0.000 0.247 41 V C 2.417 178.586 176.094 0.126 0.000 1.051 41 V CA 2.303 64.597 62.300 -0.009 0.000 1.036 41 V CB -0.897 30.826 31.823 -0.167 0.000 0.654 41 V HN 0.652 nan 8.190 nan 0.000 0.451 42 E N -0.040 120.190 120.200 0.050 0.000 2.077 42 E HA -0.237 4.113 4.350 0.000 0.000 0.193 42 E C 2.155 178.784 176.600 0.048 0.000 0.989 42 E CA 1.396 57.831 56.400 0.058 0.000 0.800 42 E CB -0.153 29.562 29.700 0.025 0.000 0.746 42 E HN 0.696 nan 8.360 nan 0.000 0.452 43 E N 0.304 120.511 120.200 0.012 0.000 2.274 43 E HA -0.119 4.231 4.350 0.000 0.000 0.194 43 E C 2.031 178.596 176.600 -0.058 0.000 0.996 43 E CA 0.475 56.862 56.400 -0.021 0.000 0.840 43 E CB 0.190 29.868 29.700 -0.037 0.000 0.772 43 E HN 0.119 nan 8.360 nan 0.000 0.491 44 Q N -0.963 118.790 119.800 -0.078 0.000 2.339 44 Q HA 0.014 4.354 4.340 0.000 0.000 0.205 44 Q C 0.675 176.380 176.000 -0.492 0.000 0.925 44 Q CA 0.930 56.550 55.803 -0.305 0.000 0.898 44 Q CB 0.515 28.996 28.738 -0.428 0.000 1.013 44 Q HN 0.434 nan 8.270 nan 0.000 0.504 45 Y N -0.158 120.150 120.300 0.012 0.000 2.527 45 Y HA 0.191 4.741 4.550 0.000 0.000 0.247 45 Y C -0.132 175.783 175.900 0.025 0.000 1.138 45 Y CA -0.798 57.323 58.100 0.034 0.000 1.228 45 Y CB 0.755 39.256 38.460 0.069 0.000 1.252 45 Y HN 0.005 nan 8.280 nan 0.000 0.531 46 D N 2.056 122.531 120.400 0.125 0.000 3.082 46 D HA -0.133 4.507 4.640 0.000 0.000 0.234 46 D C -0.730 175.626 176.300 0.092 0.000 1.159 46 D CA 1.080 55.127 54.000 0.079 0.000 0.875 46 D CB -0.576 40.254 40.800 0.049 0.000 0.946 46 D HN 0.273 nan 8.370 nan 0.000 0.411 47 V N -0.725 119.245 119.914 0.093 0.000 3.165 47 V HA 0.793 4.913 4.120 0.000 0.000 0.309 47 V C -0.086 176.039 176.094 0.051 0.000 1.267 47 V CA -0.554 61.790 62.300 0.073 0.000 1.067 47 V CB 2.261 34.134 31.823 0.084 0.000 1.082 47 V HN 0.140 nan 8.190 nan 0.000 0.451 48 T N 1.478 116.056 114.554 0.039 0.000 2.772 48 T HA 0.607 4.957 4.350 0.000 0.000 0.288 48 T C -0.409 174.307 174.700 0.027 0.000 0.994 48 T CA -0.224 61.893 62.100 0.029 0.000 0.951 48 T CB 1.065 69.947 68.868 0.023 0.000 0.933 48 T HN 0.725 nan 8.240 nan 0.000 0.447 49 V N 4.469 124.397 119.914 0.023 0.000 2.432 49 V HA 0.194 4.314 4.120 0.000 0.000 0.271 49 V C 1.070 177.175 176.094 0.017 0.000 1.046 49 V CA -0.247 62.065 62.300 0.020 0.000 0.945 49 V CB 1.248 33.078 31.823 0.012 0.000 0.992 49 V HN 0.829 nan 8.190 nan 0.000 0.471 50 E N 2.732 122.943 120.200 0.019 0.000 2.099 50 E HA 0.085 4.435 4.350 0.000 0.000 0.191 50 E C 0.589 177.198 176.600 0.015 0.000 0.962 50 E CA 0.526 56.936 56.400 0.016 0.000 0.826 50 E CB 0.556 30.267 29.700 0.017 0.000 0.788 50 E HN 0.762 nan 8.360 nan 0.000 0.461 51 Q N -0.070 119.741 119.800 0.017 0.000 2.377 51 Q HA 0.452 4.792 4.340 0.000 0.000 0.279 51 Q C -1.876 174.135 176.000 0.019 0.000 1.049 51 Q CA -0.465 55.348 55.803 0.016 0.000 0.825 51 Q CB 2.530 31.277 28.738 0.015 0.000 1.401 51 Q HN -0.133 nan 8.270 nan 0.000 0.404 52 V N 3.473 123.397 119.914 0.016 0.000 2.525 52 V HA 0.474 4.594 4.120 0.000 0.000 0.299 52 V C -0.830 175.272 176.094 0.014 0.000 1.034 52 V CA -0.778 61.533 62.300 0.019 0.000 0.863 52 V CB 1.945 33.776 31.823 0.014 0.000 0.999 52 V HN 0.763 nan 8.190 nan 0.000 0.423 53 N N 2.524 121.232 118.700 0.014 0.000 2.362 53 N HA 0.678 5.418 4.740 0.000 0.000 0.298 53 N C -0.422 175.088 175.510 0.001 0.000 1.048 53 N CA -0.361 52.693 53.050 0.006 0.000 0.858 53 N CB 2.786 41.274 38.487 0.003 0.000 1.218 53 N HN 0.783 nan 8.380 nan 0.000 0.488 54 T N -1.248 113.303 114.554 -0.005 0.000 2.926 54 T HA 0.496 4.846 4.350 0.000 0.000 0.289 54 T C -0.622 174.065 174.700 -0.022 0.000 1.054 54 T CA -0.807 61.286 62.100 -0.012 0.000 1.015 54 T CB 2.684 71.547 68.868 -0.008 0.000 1.167 54 T HN 0.474 nan 8.240 nan 0.000 0.526 55 Q N 0.661 120.442 119.800 -0.032 0.000 2.378 55 Q HA 0.233 4.573 4.340 0.000 0.000 0.262 55 Q C -1.807 174.168 176.000 -0.041 0.000 0.978 55 Q CA -0.673 55.109 55.803 -0.036 0.000 0.918 55 Q CB 1.736 30.447 28.738 -0.046 0.000 1.415 55 Q HN 0.739 nan 8.270 nan 0.000 0.409 56 N N 2.388 121.067 118.700 -0.034 0.000 2.414 56 N HA 0.231 4.971 4.740 0.000 0.000 0.256 56 N C -0.783 174.708 175.510 -0.032 0.000 1.029 56 N CA 0.177 53.206 53.050 -0.035 0.000 0.948 56 N CB 1.565 40.033 38.487 -0.032 0.000 1.102 56 N HN 0.501 nan 8.380 nan 0.000 0.496 57 T N 2.096 116.630 114.554 -0.032 0.000 2.849 57 T HA 0.155 4.505 4.350 0.000 0.000 0.284 57 T C 1.740 176.433 174.700 -0.011 0.000 1.004 57 T CA -0.335 61.751 62.100 -0.023 0.000 1.021 57 T CB 0.729 69.584 68.868 -0.022 0.000 1.013 57 T HN 0.247 nan 8.240 nan 0.000 0.527 58 M N 1.607 121.204 119.600 -0.003 0.000 2.696 58 M HA 0.086 4.566 4.480 0.000 0.000 0.220 58 M C 0.177 176.482 176.300 0.008 0.000 1.133 58 M CA 0.483 55.783 55.300 0.001 0.000 1.016 58 M CB -0.970 31.632 32.600 0.003 0.000 1.740 58 M HN 0.427 nan 8.290 nan 0.000 0.502 59 D N -0.514 119.893 120.400 0.012 0.000 2.395 59 D HA 0.310 4.950 4.640 0.000 0.000 0.213 59 D C 1.496 177.805 176.300 0.014 0.000 1.110 59 D CA 0.503 54.516 54.000 0.022 0.000 0.835 59 D CB 0.482 41.309 40.800 0.045 0.000 0.965 59 D HN 0.457 nan 8.370 nan 0.000 0.505 60 G N 0.845 109.645 108.800 0.000 0.000 2.184 60 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 60 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 60 G C 0.348 175.237 174.900 -0.019 0.000 0.975 60 G CA 0.355 45.449 45.100 -0.011 0.000 0.642 60 G HN 0.408 nan 8.290 nan 0.000 0.536 61 E N -0.451 119.743 120.200 -0.010 0.000 2.259 61 E HA 0.617 4.967 4.350 0.000 0.000 0.257 61 E C -0.169 176.411 176.600 -0.034 0.000 0.998 61 E CA -0.951 55.438 56.400 -0.019 0.000 0.866 61 E CB 1.390 31.093 29.700 0.006 0.000 1.220 61 E HN 0.180 nan 8.360 nan 0.000 0.415 62 K N 1.293 121.667 120.400 -0.044 0.000 2.221 62 K HA 0.262 4.582 4.320 0.000 0.000 0.258 62 K C -1.073 175.495 176.600 -0.053 0.000 0.944 62 K CA -0.551 55.708 56.287 -0.048 0.000 0.823 62 K CB 1.287 33.759 32.500 -0.046 0.000 1.113 62 K HN 0.274 nan 8.250 nan 0.000 0.431 63 K N 2.632 122.989 120.400 -0.072 0.000 2.244 63 K HA 0.517 4.837 4.320 0.000 0.000 0.260 63 K C -1.598 174.968 176.600 -0.057 0.000 0.951 63 K CA -0.642 55.581 56.287 -0.107 0.000 0.826 63 K CB 1.731 34.097 32.500 -0.223 0.000 1.108 63 K HN 0.664 nan 8.250 nan 0.000 0.433 64 A N 3.324 126.143 122.820 -0.002 0.000 2.342 64 A HA 0.538 4.858 4.320 0.000 0.000 0.323 64 A C -1.123 176.503 177.584 0.070 0.000 1.125 64 A CA -0.728 51.334 52.037 0.042 0.000 0.785 64 A CB 1.498 20.544 19.000 0.076 0.000 1.221 64 A HN 0.458 nan 8.150 nan 0.000 0.463 65 V N 3.433 123.373 119.914 0.044 0.000 2.313 65 V HA 0.327 4.447 4.120 0.000 0.000 0.278 65 V C -0.406 175.727 176.094 0.065 0.000 1.017 65 V CA -0.417 61.907 62.300 0.041 0.000 0.823 65 V CB 1.083 32.909 31.823 0.006 0.000 1.010 65 V HN 0.607 nan 8.190 nan 0.000 0.443 66 V N 5.667 125.648 119.914 0.113 0.000 2.347 66 V HA 0.460 4.580 4.120 0.000 0.000 0.280 66 V C 0.346 176.482 176.094 0.070 0.000 1.021 66 V CA -0.670 61.692 62.300 0.103 0.000 0.847 66 V CB 1.361 33.284 31.823 0.166 0.000 0.990 66 V HN 0.827 nan 8.190 nan 0.000 0.444 67 R N 4.928 125.455 120.500 0.044 0.000 2.254 67 R HA 0.600 4.940 4.340 0.000 0.000 0.318 67 R C -0.763 175.556 176.300 0.032 0.000 1.031 67 R CA -0.523 55.596 56.100 0.033 0.000 0.905 67 R CB 0.718 31.034 30.300 0.026 0.000 1.050 67 R HN 0.691 nan 8.270 nan 0.000 0.456 68 L N 2.366 123.607 121.223 0.029 0.000 2.454 68 L HA 0.334 4.674 4.340 0.000 0.000 0.256 68 L C 0.786 177.671 176.870 0.025 0.000 1.136 68 L CA -0.754 54.102 54.840 0.028 0.000 0.804 68 L CB 1.383 43.458 42.059 0.026 0.000 1.181 68 L HN 0.737 nan 8.230 nan 0.000 0.469 69 S N -0.884 114.830 115.700 0.024 0.000 2.614 69 S HA 0.098 4.568 4.470 0.000 0.000 0.265 69 S C 0.651 175.264 174.600 0.022 0.000 1.303 69 S CA -0.630 57.583 58.200 0.021 0.000 1.000 69 S CB 0.836 64.047 63.200 0.020 0.000 0.935 69 S HN 0.658 nan 8.310 nan 0.000 0.551 70 E N 0.030 120.242 120.200 0.020 0.000 2.401 70 E HA -0.149 4.201 4.350 0.000 0.000 0.199 70 E C 0.761 177.373 176.600 0.020 0.000 1.023 70 E CA 0.646 57.058 56.400 0.020 0.000 0.859 70 E CB -0.104 29.607 29.700 0.017 0.000 0.780 70 E HN 0.634 nan 8.360 nan 0.000 0.523 71 D N 0.872 121.284 120.400 0.020 0.000 2.234 71 D HA -0.055 4.585 4.640 0.000 0.000 0.205 71 D C 0.173 176.487 176.300 0.023 0.000 0.962 71 D CA 0.706 54.718 54.000 0.020 0.000 0.855 71 D CB 0.285 41.096 40.800 0.019 0.000 0.951 71 D HN 0.095 nan 8.370 nan 0.000 0.500 72 D N 0.125 120.541 120.400 0.025 0.000 2.272 72 D HA 0.151 4.791 4.640 0.000 0.000 0.247 72 D C -0.538 175.777 176.300 0.025 0.000 0.990 72 D CA -0.320 53.697 54.000 0.028 0.000 0.931 72 D CB 1.823 42.643 40.800 0.033 0.000 1.195 72 D HN -0.043 nan 8.370 nan 0.000 0.477 73 D N 0.275 120.690 120.400 0.024 0.000 2.469 73 D HA 0.305 4.945 4.640 0.000 0.000 0.251 73 D C 0.538 176.844 176.300 0.011 0.000 1.173 73 D CA -0.583 53.428 54.000 0.019 0.000 0.882 73 D CB 1.709 42.522 40.800 0.021 0.000 1.129 73 D HN 0.327 nan 8.370 nan 0.000 0.549 74 A N 4.137 126.958 122.820 0.001 0.000 1.859 74 A HA -0.286 4.034 4.320 0.000 0.000 0.217 74 A C 1.921 179.488 177.584 -0.029 0.000 1.198 74 A CA 1.739 53.763 52.037 -0.022 0.000 0.629 74 A CB -0.539 18.441 19.000 -0.033 0.000 0.830 74 A HN 0.745 nan 8.150 nan 0.000 0.446 75 Q N -0.552 119.234 119.800 -0.023 0.000 2.182 75 Q HA -0.292 4.048 4.340 0.000 0.000 0.213 75 Q C 2.010 178.002 176.000 -0.013 0.000 1.000 75 Q CA 2.212 58.001 55.803 -0.024 0.000 0.889 75 Q CB -0.336 28.396 28.738 -0.010 0.000 0.932 75 Q HN 0.823 nan 8.270 nan 0.000 0.415 76 E N -0.229 119.972 120.200 0.002 0.000 2.076 76 E HA -0.110 4.240 4.350 0.000 0.000 0.190 76 E C 2.186 178.800 176.600 0.024 0.000 0.979 76 E CA 1.091 57.500 56.400 0.014 0.000 0.807 76 E CB 0.047 29.760 29.700 0.022 0.000 0.761 76 E HN 0.130 nan 8.360 nan 0.000 0.454 77 V N 1.983 121.911 119.914 0.023 0.000 2.220 77 V HA -0.326 3.794 4.120 0.000 0.000 0.246 77 V C 2.473 178.590 176.094 0.038 0.000 1.049 77 V CA 2.119 64.446 62.300 0.046 0.000 1.003 77 V CB -0.937 30.890 31.823 0.007 0.000 0.634 77 V HN 0.332 nan 8.190 nan 0.000 0.444 78 A N 0.757 123.563 122.820 -0.023 0.000 1.986 78 A HA -0.233 4.087 4.320 0.000 0.000 0.220 78 A C 2.376 179.961 177.584 0.001 0.000 1.171 78 A CA 2.323 54.339 52.037 -0.035 0.000 0.640 78 A CB -0.828 18.120 19.000 -0.087 0.000 0.811 78 A HN 0.769 nan 8.150 nan 0.000 0.451 79 S N -0.079 115.624 115.700 0.006 0.000 2.603 79 S HA -0.076 4.394 4.470 0.000 0.000 0.229 79 S C 1.447 176.064 174.600 0.029 0.000 0.972 79 S CA 0.695 58.902 58.200 0.011 0.000 0.935 79 S CB -0.384 62.820 63.200 0.007 0.000 0.769 79 S HN 0.804 nan 8.310 nan 0.000 0.536 80 R N 0.950 121.482 120.500 0.052 0.000 2.397 80 R HA 0.458 4.798 4.340 0.000 0.000 0.241 80 R C 0.680 177.023 176.300 0.071 0.000 0.914 80 R CA -0.161 55.975 56.100 0.061 0.000 1.071 80 R CB -0.428 29.916 30.300 0.075 0.000 1.116 80 R HN 0.637 nan 8.270 nan 0.000 0.524 81 I N 0.000 120.617 120.570 0.078 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.350 61.300 0.084 0.000 0.000 81 I CB 0.000 38.090 38.000 0.150 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000