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 1vqm_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 0.000 174.615 174.600 0.024 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 2 W N 3.717 125.016 121.300 -0.001 0.000 2.238 2 W HA 0.530 5.190 4.660 0.000 0.000 0.321 2 W C -0.640 175.877 176.519 -0.004 0.000 1.293 2 W CA -0.332 57.013 57.345 0.000 0.000 1.204 2 W CB 0.012 29.473 29.460 0.001 0.000 1.167 2 W HN 0.446 nan 8.180 nan 0.000 0.553 3 D N 1.935 122.467 120.400 0.220 0.000 2.312 3 D HA 0.124 4.764 4.640 0.000 0.000 0.248 3 D C 1.091 177.541 176.300 0.251 0.000 1.086 3 D CA -0.542 53.514 54.000 0.093 0.000 0.948 3 D CB 2.684 43.531 40.800 0.077 0.000 1.162 3 D HN 0.141 nan 8.370 nan 0.000 0.446 4 V N 1.006 120.985 119.914 0.109 0.000 2.302 4 V HA -0.064 4.056 4.120 0.000 0.000 0.243 4 V C 1.185 177.352 176.094 0.122 0.000 1.036 4 V CA 0.894 63.304 62.300 0.183 0.000 1.020 4 V CB -0.063 31.790 31.823 0.050 0.000 0.657 4 V HN 0.455 nan 8.190 nan 0.000 0.453 5 I N 0.680 121.279 120.570 0.047 0.000 2.312 5 I HA 0.150 4.320 4.170 0.000 0.000 0.291 5 I C 1.076 177.251 176.117 0.097 0.000 1.031 5 I CA 0.095 61.416 61.300 0.035 0.000 1.293 5 I CB 1.103 39.089 38.000 -0.024 0.000 1.403 5 I HN 0.150 nan 8.210 nan 0.000 0.484 6 K N 4.401 124.856 120.400 0.091 0.000 2.029 6 K HA 0.061 4.381 4.320 0.000 0.000 0.205 6 K C -0.207 176.520 176.600 0.213 0.000 1.042 6 K CA 0.858 57.213 56.287 0.114 0.000 0.949 6 K CB 0.188 32.715 32.500 0.045 0.000 0.740 6 K HN 0.801 nan 8.250 nan 0.000 0.442 7 H N -3.284 115.914 119.070 0.214 0.000 2.969 7 H HA 0.286 4.842 4.556 0.000 0.000 0.304 7 H C -3.263 172.214 175.328 0.249 0.000 1.400 7 H CA -2.010 54.167 56.048 0.215 0.000 1.182 7 H CB 0.515 30.352 29.762 0.125 0.000 1.865 7 H HN -0.252 nan 8.280 nan 0.000 0.512 8 P HA 0.067 nan 4.420 nan 0.000 0.271 8 P C -0.647 176.755 177.300 0.170 0.000 1.220 8 P CA 0.095 63.238 63.100 0.072 0.000 0.768 8 P CB 0.230 31.924 31.700 -0.009 0.000 0.848 9 H N 4.147 123.181 119.070 -0.060 0.000 2.846 9 H HA 0.234 4.790 4.556 0.000 0.000 0.278 9 H C -0.875 174.421 175.328 -0.052 0.000 1.117 9 H CA -0.183 55.870 56.048 0.008 0.000 1.406 9 H CB 0.408 30.148 29.762 -0.036 0.000 1.445 9 H HN 0.112 nan 8.280 nan 0.000 0.469 10 V N 6.883 126.683 119.914 -0.190 0.000 2.311 10 V HA 0.428 4.548 4.120 0.000 0.000 0.275 10 V C -0.426 175.557 176.094 -0.184 0.000 1.022 10 V CA 0.186 62.398 62.300 -0.148 0.000 0.830 10 V CB 0.985 32.746 31.823 -0.105 0.000 1.012 10 V HN 0.983 nan 8.190 nan 0.000 0.452 11 T N 1.656 116.143 114.554 -0.111 0.000 2.754 11 T HA 0.517 4.867 4.350 0.000 0.000 0.296 11 T C 0.604 175.276 174.700 -0.047 0.000 1.205 11 T CA -0.075 61.977 62.100 -0.079 0.000 1.009 11 T CB 1.637 70.482 68.868 -0.038 0.000 1.368 11 T HN 0.420 nan 8.240 nan 0.000 0.509 12 E N 0.759 120.936 120.200 -0.037 0.000 2.038 12 E HA -0.089 4.261 4.350 0.000 0.000 0.195 12 E C 1.943 178.514 176.600 -0.048 0.000 1.000 12 E CA 1.531 57.905 56.400 -0.044 0.000 0.803 12 E CB -0.206 29.478 29.700 -0.027 0.000 0.750 12 E HN 0.727 nan 8.360 nan 0.000 0.448 13 K N 0.441 120.832 120.400 -0.016 0.000 2.147 13 K HA -0.104 4.216 4.320 0.000 0.000 0.205 13 K C 2.034 178.616 176.600 -0.031 0.000 1.049 13 K CA 1.178 57.457 56.287 -0.014 0.000 0.936 13 K CB -0.130 32.380 32.500 0.016 0.000 0.722 13 K HN 0.178 nan 8.250 nan 0.000 0.446 14 A N 0.823 123.635 122.820 -0.014 0.000 1.898 14 A HA -0.125 4.195 4.320 0.000 0.000 0.216 14 A C 2.047 179.571 177.584 -0.099 0.000 1.181 14 A CA 1.291 53.308 52.037 -0.033 0.000 0.620 14 A CB -0.338 18.669 19.000 0.012 0.000 0.819 14 A HN 0.243 nan 8.150 nan 0.000 0.442 15 M N 0.542 120.071 119.600 -0.118 0.000 2.117 15 M HA -0.123 4.357 4.480 0.000 0.000 0.262 15 M C 1.656 177.796 176.300 -0.266 0.000 1.065 15 M CA 1.182 56.382 55.300 -0.167 0.000 1.114 15 M CB -1.786 30.723 32.600 -0.151 0.000 1.361 15 M HN 0.398 nan 8.290 nan 0.000 0.408 16 N N 0.961 119.487 118.700 -0.290 0.000 2.084 16 N HA -0.156 4.584 4.740 0.000 0.000 0.190 16 N C 1.287 176.595 175.510 -0.336 0.000 1.030 16 N CA 1.395 54.153 53.050 -0.488 0.000 0.849 16 N CB -0.519 37.806 38.487 -0.270 0.000 1.012 16 N HN 0.314 nan 8.380 nan 0.000 0.423 17 D N 0.393 120.704 120.400 -0.149 0.000 2.263 17 D HA -0.098 4.542 4.640 0.000 0.000 0.208 17 D C 1.857 178.111 176.300 -0.077 0.000 0.971 17 D CA 0.426 54.386 54.000 -0.066 0.000 0.867 17 D CB -0.048 40.724 40.800 -0.046 0.000 0.929 17 D HN 0.304 nan 8.370 nan 0.000 0.492 18 M N -0.302 119.218 119.600 -0.133 0.000 2.357 18 M HA -0.075 4.405 4.480 0.000 0.000 0.266 18 M C 0.686 176.926 176.300 -0.100 0.000 1.095 18 M CA 1.229 56.462 55.300 -0.113 0.000 1.156 18 M CB 0.407 32.928 32.600 -0.131 0.000 1.365 18 M HN -0.204 nan 8.290 nan 0.000 0.447 19 D N -0.205 120.077 120.400 -0.197 0.000 2.183 19 D HA -0.009 4.631 4.640 0.000 0.000 0.205 19 D C 1.714 178.095 176.300 0.136 0.000 0.962 19 D CA 1.306 55.227 54.000 -0.132 0.000 0.849 19 D CB -0.088 40.509 40.800 -0.337 0.000 0.978 19 D HN 0.464 nan 8.370 nan 0.000 0.488 20 F N 0.308 120.252 119.950 -0.010 0.000 2.582 20 F HA 0.170 4.697 4.527 0.000 0.000 0.290 20 F C 1.852 177.648 175.800 -0.007 0.000 1.115 20 F CA 0.102 58.098 58.000 -0.007 0.000 1.445 20 F CB 0.507 39.504 39.000 -0.006 0.000 1.126 20 F HN -0.237 nan 8.300 nan 0.000 0.574 21 Q N -0.178 119.718 119.800 0.160 0.000 2.118 21 Q HA 0.085 4.425 4.340 0.000 0.000 0.219 21 Q C -0.373 175.656 176.000 0.049 0.000 0.794 21 Q CA -0.196 55.662 55.803 0.091 0.000 1.035 21 Q CB 0.553 29.337 28.738 0.076 0.000 1.177 21 Q HN 0.162 nan 8.270 nan 0.000 0.478 22 N N 1.914 120.637 118.700 0.038 0.000 2.727 22 N HA -0.180 4.560 4.740 0.000 0.000 0.249 22 N C -1.446 174.067 175.510 0.005 0.000 1.048 22 N CA 0.933 53.993 53.050 0.017 0.000 0.714 22 N CB -0.478 38.024 38.487 0.025 0.000 0.959 22 N HN 0.191 nan 8.380 nan 0.000 0.544 23 K N 0.187 120.581 120.400 -0.010 0.000 2.259 23 K HA 0.563 4.883 4.320 0.000 0.000 0.252 23 K C -0.327 176.237 176.600 -0.060 0.000 0.936 23 K CA -0.705 55.573 56.287 -0.016 0.000 0.810 23 K CB 1.528 34.023 32.500 -0.008 0.000 1.143 23 K HN 0.060 nan 8.250 nan 0.000 0.427 24 L N 2.455 123.641 121.223 -0.061 0.000 2.334 24 L HA 0.402 4.742 4.340 0.000 0.000 0.276 24 L C -0.416 176.317 176.870 -0.229 0.000 1.014 24 L CA -0.802 53.917 54.840 -0.201 0.000 0.815 24 L CB 1.901 43.832 42.059 -0.214 0.000 1.268 24 L HN 0.477 nan 8.230 nan 0.000 0.428 25 Q N 2.212 121.770 119.800 -0.405 0.000 2.312 25 Q HA 0.620 4.960 4.340 0.000 0.000 0.263 25 Q C -1.632 174.084 176.000 -0.472 0.000 0.995 25 Q CA -0.495 55.151 55.803 -0.261 0.000 0.853 25 Q CB 2.535 31.207 28.738 -0.111 0.000 1.300 25 Q HN 0.332 nan 8.270 nan 0.000 0.448 26 F N 0.171 120.114 119.950 -0.012 0.000 2.588 26 F HA 0.654 5.181 4.527 0.000 0.000 0.314 26 F C -0.180 175.575 175.800 -0.075 0.000 1.069 26 F CA -1.130 56.859 58.000 -0.017 0.000 0.931 26 F CB 1.546 40.539 39.000 -0.012 0.000 1.260 26 F HN 0.488 nan 8.300 nan 0.000 0.465 27 A N 1.915 124.744 122.820 0.014 0.000 2.260 27 A HA 0.750 5.070 4.320 0.000 0.000 0.308 27 A C -0.627 176.918 177.584 -0.065 0.000 1.254 27 A CA -0.477 51.467 52.037 -0.154 0.000 0.874 27 A CB 0.333 18.948 19.000 -0.642 0.000 1.153 27 A HN 0.923 nan 8.150 nan 0.000 0.527 28 V N 0.063 119.972 119.914 -0.009 0.000 3.126 28 V HA 0.559 4.679 4.120 0.000 0.000 0.314 28 V C -0.214 175.888 176.094 0.013 0.000 1.138 28 V CA -1.116 61.199 62.300 0.024 0.000 1.034 28 V CB 1.735 33.583 31.823 0.041 0.000 1.075 28 V HN 0.771 nan 8.190 nan 0.000 0.442 29 D N 2.116 122.547 120.400 0.051 0.000 2.417 29 D HA 0.008 4.648 4.640 0.000 0.000 0.250 29 D C 0.836 177.058 176.300 -0.129 0.000 1.166 29 D CA 0.472 54.444 54.000 -0.045 0.000 0.881 29 D CB 1.335 42.135 40.800 -0.000 0.000 1.164 29 D HN 0.862 nan 8.370 nan 0.000 0.467 30 D N 3.607 123.905 120.400 -0.171 0.000 2.389 30 D HA -0.190 4.450 4.640 0.000 0.000 0.221 30 D C 0.962 177.146 176.300 -0.194 0.000 0.974 30 D CA 0.561 54.472 54.000 -0.148 0.000 0.923 30 D CB -0.011 40.715 40.800 -0.123 0.000 0.892 30 D HN 0.460 nan 8.370 nan 0.000 0.518 31 R N 0.244 120.522 120.500 -0.371 0.000 2.300 31 R HA 0.308 4.648 4.340 0.000 0.000 0.199 31 R C 0.898 177.165 176.300 -0.055 0.000 0.920 31 R CA 0.107 56.001 56.100 -0.343 0.000 1.046 31 R CB 0.416 30.275 30.300 -0.736 0.000 0.984 31 R HN 0.066 nan 8.270 nan 0.000 0.493 32 A N 1.927 124.772 122.820 0.041 0.000 2.401 32 A HA 0.290 4.610 4.320 0.000 0.000 0.259 32 A C 0.539 178.189 177.584 0.110 0.000 1.103 32 A CA -0.376 51.804 52.037 0.240 0.000 0.789 32 A CB 0.443 19.602 19.000 0.264 0.000 1.035 32 A HN 0.301 nan 8.150 nan 0.000 0.491 33 S N 2.257 118.021 115.700 0.107 0.000 2.681 33 S HA 0.322 4.792 4.470 0.000 0.000 0.270 33 S C 0.867 175.492 174.600 0.041 0.000 1.209 33 S CA -0.339 57.896 58.200 0.058 0.000 0.988 33 S CB 0.851 64.082 63.200 0.052 0.000 1.006 33 S HN 0.651 nan 8.310 nan 0.000 0.558 34 K N 0.494 120.910 120.400 0.026 0.000 2.057 34 K HA -0.053 4.267 4.320 0.000 0.000 0.207 34 K C 2.255 178.864 176.600 0.014 0.000 1.049 34 K CA 1.402 57.700 56.287 0.019 0.000 0.931 34 K CB -0.970 31.539 32.500 0.015 0.000 0.714 34 K HN 0.803 nan 8.250 nan 0.000 0.440 35 G N 1.476 110.285 108.800 0.015 0.000 2.418 35 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 35 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 35 G C 1.144 176.046 174.900 0.004 0.000 1.158 35 G CA 0.670 45.775 45.100 0.009 0.000 0.771 35 G HN 0.338 nan 8.290 nan 0.000 0.545 36 E N -0.052 120.157 120.200 0.015 0.000 2.204 36 E HA -0.032 4.318 4.350 0.000 0.000 0.194 36 E C 2.606 179.203 176.600 -0.004 0.000 0.989 36 E CA 0.540 56.945 56.400 0.008 0.000 0.824 36 E CB 0.021 29.747 29.700 0.042 0.000 0.756 36 E HN 0.334 nan 8.360 nan 0.000 0.477 37 V N 1.233 121.146 119.914 -0.000 0.000 2.453 37 V HA -0.192 3.928 4.120 0.000 0.000 0.247 37 V C 2.259 178.318 176.094 -0.059 0.000 1.048 37 V CA 1.621 63.900 62.300 -0.035 0.000 1.049 37 V CB -0.484 31.328 31.823 -0.019 0.000 0.672 37 V HN 0.294 nan 8.190 nan 0.000 0.457 38 A N 0.194 122.998 122.820 -0.027 0.000 1.845 38 A HA -0.238 4.082 4.320 0.000 0.000 0.215 38 A C 2.028 179.598 177.584 -0.024 0.000 1.195 38 A CA 1.992 54.017 52.037 -0.020 0.000 0.616 38 A CB -0.734 18.264 19.000 -0.004 0.000 0.832 38 A HN 0.507 nan 8.150 nan 0.000 0.443 39 D N 0.212 120.599 120.400 -0.023 0.000 2.106 39 D HA -0.164 4.476 4.640 0.000 0.000 0.191 39 D C 2.275 178.554 176.300 -0.035 0.000 0.997 39 D CA 1.842 55.827 54.000 -0.025 0.000 0.834 39 D CB -0.668 40.114 40.800 -0.030 0.000 0.956 39 D HN 0.418 nan 8.370 nan 0.000 0.448 40 A N 0.803 123.591 122.820 -0.052 0.000 1.892 40 A HA -0.192 4.128 4.320 0.000 0.000 0.218 40 A C 2.635 180.187 177.584 -0.053 0.000 1.188 40 A CA 1.850 53.846 52.037 -0.068 0.000 0.631 40 A CB -0.934 18.016 19.000 -0.083 0.000 0.822 40 A HN 0.169 nan 8.150 nan 0.000 0.447 41 V N 0.187 120.059 119.914 -0.069 0.000 2.332 41 V HA -0.293 3.827 4.120 0.000 0.000 0.248 41 V C 2.433 178.611 176.094 0.140 0.000 1.055 41 V CA 2.352 64.654 62.300 0.004 0.000 1.038 41 V CB -0.926 30.815 31.823 -0.136 0.000 0.651 41 V HN 0.652 nan 8.190 nan 0.000 0.450 42 E N -0.069 120.166 120.200 0.057 0.000 2.077 42 E HA -0.247 4.103 4.350 0.000 0.000 0.193 42 E C 2.214 178.844 176.600 0.050 0.000 0.989 42 E CA 1.494 57.932 56.400 0.064 0.000 0.800 42 E CB -0.183 29.534 29.700 0.028 0.000 0.746 42 E HN 0.698 nan 8.360 nan 0.000 0.452 43 E N 0.423 120.627 120.200 0.007 0.000 2.150 43 E HA -0.163 4.187 4.350 0.000 0.000 0.193 43 E C 2.169 178.726 176.600 -0.072 0.000 0.985 43 E CA 0.611 56.993 56.400 -0.029 0.000 0.814 43 E CB 0.103 29.774 29.700 -0.047 0.000 0.752 43 E HN 0.146 nan 8.360 nan 0.000 0.466 44 Q N -0.644 119.088 119.800 -0.114 0.000 2.212 44 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 44 Q C 0.795 176.488 176.000 -0.512 0.000 0.950 44 Q CA 1.137 56.720 55.803 -0.368 0.000 0.863 44 Q CB 0.313 28.699 28.738 -0.587 0.000 0.944 44 Q HN 0.460 nan 8.270 nan 0.000 0.465 45 Y N -0.097 120.210 120.300 0.013 0.000 2.641 45 Y HA 0.209 4.759 4.550 0.000 0.000 0.248 45 Y C -0.160 175.756 175.900 0.026 0.000 1.170 45 Y CA -1.012 57.109 58.100 0.035 0.000 1.201 45 Y CB 0.507 39.009 38.460 0.071 0.000 1.232 45 Y HN 0.009 nan 8.280 nan 0.000 0.537 46 D N 2.157 122.629 120.400 0.121 0.000 3.038 46 D HA -0.143 4.497 4.640 0.000 0.000 0.229 46 D C -0.614 175.742 176.300 0.093 0.000 1.182 46 D CA 1.141 55.189 54.000 0.079 0.000 0.852 46 D CB -0.515 40.315 40.800 0.050 0.000 0.932 46 D HN 0.300 nan 8.370 nan 0.000 0.406 47 V N -0.734 119.238 119.914 0.096 0.000 3.165 47 V HA 0.802 4.922 4.120 0.000 0.000 0.309 47 V C -0.099 176.027 176.094 0.055 0.000 1.267 47 V CA -0.561 61.785 62.300 0.076 0.000 1.067 47 V CB 2.282 34.157 31.823 0.087 0.000 1.082 47 V HN 0.144 nan 8.190 nan 0.000 0.451 48 T N 1.304 115.883 114.554 0.042 0.000 2.770 48 T HA 0.648 4.998 4.350 0.000 0.000 0.283 48 T C -0.471 174.247 174.700 0.031 0.000 0.988 48 T CA -0.283 61.836 62.100 0.032 0.000 0.957 48 T CB 1.238 70.121 68.868 0.025 0.000 0.930 48 T HN 0.737 nan 8.240 nan 0.000 0.443 49 V N 4.190 124.121 119.914 0.027 0.000 2.432 49 V HA 0.228 4.348 4.120 0.000 0.000 0.275 49 V C 1.004 177.111 176.094 0.021 0.000 1.043 49 V CA -0.342 61.973 62.300 0.026 0.000 0.925 49 V CB 1.407 33.243 31.823 0.022 0.000 0.985 49 V HN 0.847 nan 8.190 nan 0.000 0.466 50 E N 2.669 122.883 120.200 0.022 0.000 2.099 50 E HA 0.080 4.430 4.350 0.000 0.000 0.191 50 E C 0.574 177.185 176.600 0.018 0.000 0.962 50 E CA 0.544 56.956 56.400 0.019 0.000 0.826 50 E CB 0.563 30.274 29.700 0.019 0.000 0.788 50 E HN 0.754 nan 8.360 nan 0.000 0.461 51 Q N -0.039 119.774 119.800 0.021 0.000 2.416 51 Q HA 0.475 4.815 4.340 0.000 0.000 0.281 51 Q C -1.820 174.195 176.000 0.024 0.000 1.067 51 Q CA -0.521 55.293 55.803 0.019 0.000 0.809 51 Q CB 2.590 31.338 28.738 0.018 0.000 1.418 51 Q HN -0.132 nan 8.270 nan 0.000 0.411 52 V N 3.136 123.063 119.914 0.021 0.000 2.569 52 V HA 0.473 4.593 4.120 0.000 0.000 0.301 52 V C -0.881 175.225 176.094 0.019 0.000 1.044 52 V CA -0.809 61.506 62.300 0.025 0.000 0.874 52 V CB 1.959 33.796 31.823 0.022 0.000 1.002 52 V HN 0.775 nan 8.190 nan 0.000 0.424 53 N N 2.351 121.062 118.700 0.019 0.000 2.361 53 N HA 0.719 5.459 4.740 0.000 0.000 0.302 53 N C -0.513 175.000 175.510 0.006 0.000 1.074 53 N CA -0.377 52.679 53.050 0.009 0.000 0.850 53 N CB 2.862 41.352 38.487 0.005 0.000 1.228 53 N HN 0.799 nan 8.380 nan 0.000 0.491 54 T N -1.351 113.203 114.554 -0.000 0.000 2.926 54 T HA 0.482 4.832 4.350 0.000 0.000 0.289 54 T C -0.696 173.994 174.700 -0.017 0.000 1.054 54 T CA -0.816 61.280 62.100 -0.006 0.000 1.015 54 T CB 2.681 71.547 68.868 -0.002 0.000 1.167 54 T HN 0.461 nan 8.240 nan 0.000 0.526 55 Q N 0.838 120.623 119.800 -0.026 0.000 2.364 55 Q HA 0.231 4.571 4.340 0.000 0.000 0.257 55 Q C -1.730 174.249 176.000 -0.034 0.000 0.956 55 Q CA -0.656 55.129 55.803 -0.031 0.000 0.924 55 Q CB 1.667 30.380 28.738 -0.042 0.000 1.413 55 Q HN 0.728 nan 8.270 nan 0.000 0.418 56 N N 2.365 121.049 118.700 -0.028 0.000 2.422 56 N HA 0.220 4.960 4.740 0.000 0.000 0.264 56 N C -0.733 174.762 175.510 -0.025 0.000 1.063 56 N CA 0.285 53.318 53.050 -0.028 0.000 0.959 56 N CB 1.521 39.992 38.487 -0.027 0.000 1.087 56 N HN 0.493 nan 8.380 nan 0.000 0.483 57 T N 2.103 116.643 114.554 -0.023 0.000 2.874 57 T HA 0.195 4.545 4.350 0.000 0.000 0.281 57 T C 1.660 176.358 174.700 -0.005 0.000 0.994 57 T CA -0.429 61.663 62.100 -0.014 0.000 1.015 57 T CB 0.740 69.602 68.868 -0.010 0.000 1.028 57 T HN 0.243 nan 8.240 nan 0.000 0.523 58 M N 1.793 121.394 119.600 0.002 0.000 2.704 58 M HA 0.104 4.584 4.480 0.000 0.000 0.215 58 M C 0.066 176.374 176.300 0.013 0.000 1.156 58 M CA 0.451 55.754 55.300 0.005 0.000 1.002 58 M CB -1.044 31.560 32.600 0.007 0.000 1.781 58 M HN 0.422 nan 8.290 nan 0.000 0.486 59 D N -0.638 119.773 120.400 0.018 0.000 2.469 59 D HA 0.302 4.942 4.640 0.000 0.000 0.213 59 D C 1.446 177.757 176.300 0.019 0.000 1.135 59 D CA 0.520 54.536 54.000 0.027 0.000 0.834 59 D CB 0.624 41.454 40.800 0.051 0.000 1.009 59 D HN 0.447 nan 8.370 nan 0.000 0.507 60 G N 1.018 109.822 108.800 0.005 0.000 2.162 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 60 G C 0.267 175.160 174.900 -0.012 0.000 0.976 60 G CA 0.267 45.364 45.100 -0.006 0.000 0.655 60 G HN 0.386 nan 8.290 nan 0.000 0.533 61 E N -0.632 119.567 120.200 -0.003 0.000 2.281 61 E HA 0.621 4.971 4.350 0.000 0.000 0.257 61 E C -0.274 176.313 176.600 -0.022 0.000 0.971 61 E CA -1.019 55.375 56.400 -0.009 0.000 0.839 61 E CB 1.557 31.268 29.700 0.018 0.000 1.238 61 E HN 0.160 nan 8.360 nan 0.000 0.412 62 K N 1.393 121.775 120.400 -0.030 0.000 2.244 62 K HA 0.271 4.591 4.320 0.000 0.000 0.260 62 K C -1.077 175.502 176.600 -0.035 0.000 0.951 62 K CA -0.540 55.727 56.287 -0.033 0.000 0.826 62 K CB 1.370 33.850 32.500 -0.033 0.000 1.108 62 K HN 0.285 nan 8.250 nan 0.000 0.433 63 K N 2.536 122.904 120.400 -0.054 0.000 2.182 63 K HA 0.546 4.866 4.320 0.000 0.000 0.262 63 K C -1.573 175.002 176.600 -0.041 0.000 0.957 63 K CA -0.644 55.592 56.287 -0.085 0.000 0.842 63 K CB 1.724 34.103 32.500 -0.202 0.000 1.099 63 K HN 0.656 nan 8.250 nan 0.000 0.438 64 A N 3.197 126.025 122.820 0.012 0.000 2.355 64 A HA 0.527 4.847 4.320 0.000 0.000 0.317 64 A C -1.227 176.404 177.584 0.078 0.000 1.094 64 A CA -0.738 51.333 52.037 0.057 0.000 0.764 64 A CB 1.559 20.620 19.000 0.102 0.000 1.230 64 A HN 0.453 nan 8.150 nan 0.000 0.448 65 V N 3.427 123.370 119.914 0.048 0.000 2.293 65 V HA 0.315 4.435 4.120 0.000 0.000 0.275 65 V C -0.404 175.730 176.094 0.067 0.000 1.021 65 V CA -0.418 61.904 62.300 0.036 0.000 0.815 65 V CB 1.051 32.875 31.823 0.001 0.000 1.025 65 V HN 0.607 nan 8.190 nan 0.000 0.448 66 V N 5.708 125.692 119.914 0.116 0.000 2.333 66 V HA 0.445 4.565 4.120 0.000 0.000 0.274 66 V C 0.396 176.534 176.094 0.073 0.000 1.028 66 V CA -0.631 61.739 62.300 0.116 0.000 0.851 66 V CB 1.308 33.256 31.823 0.209 0.000 1.000 66 V HN 0.816 nan 8.190 nan 0.000 0.456 67 R N 4.783 125.311 120.500 0.047 0.000 2.297 67 R HA 0.618 4.958 4.340 0.000 0.000 0.308 67 R C -0.845 175.475 176.300 0.033 0.000 1.029 67 R CA -0.508 55.612 56.100 0.033 0.000 0.929 67 R CB 0.759 31.074 30.300 0.026 0.000 1.046 67 R HN 0.677 nan 8.270 nan 0.000 0.461 68 L N 2.316 123.556 121.223 0.028 0.000 2.387 68 L HA 0.374 4.714 4.340 0.000 0.000 0.266 68 L C 0.647 177.531 176.870 0.024 0.000 1.059 68 L CA -0.884 53.973 54.840 0.028 0.000 0.801 68 L CB 1.610 43.684 42.059 0.024 0.000 1.223 68 L HN 0.745 nan 8.230 nan 0.000 0.456 69 S N -0.850 114.865 115.700 0.024 0.000 2.600 69 S HA 0.082 4.552 4.470 0.000 0.000 0.265 69 S C 0.670 175.283 174.600 0.021 0.000 1.325 69 S CA -0.592 57.620 58.200 0.021 0.000 1.002 69 S CB 0.793 64.005 63.200 0.020 0.000 0.921 69 S HN 0.673 nan 8.310 nan 0.000 0.554 70 E N 0.324 120.536 120.200 0.019 0.000 2.401 70 E HA -0.155 4.195 4.350 0.000 0.000 0.199 70 E C 0.800 177.411 176.600 0.019 0.000 1.023 70 E CA 0.826 57.237 56.400 0.019 0.000 0.859 70 E CB -0.140 29.570 29.700 0.016 0.000 0.780 70 E HN 0.616 nan 8.360 nan 0.000 0.523 71 D N 0.982 121.394 120.400 0.019 0.000 2.224 71 D HA -0.054 4.587 4.640 0.000 0.000 0.205 71 D C 0.289 176.602 176.300 0.022 0.000 0.965 71 D CA 0.876 54.888 54.000 0.019 0.000 0.852 71 D CB 0.162 40.974 40.800 0.019 0.000 0.947 71 D HN 0.172 nan 8.370 nan 0.000 0.494 72 D N 0.354 120.768 120.400 0.024 0.000 2.268 72 D HA 0.146 4.786 4.640 0.000 0.000 0.249 72 D C -0.398 175.915 176.300 0.022 0.000 1.008 72 D CA -0.276 53.740 54.000 0.026 0.000 0.939 72 D CB 1.887 42.706 40.800 0.031 0.000 1.170 72 D HN -0.118 nan 8.370 nan 0.000 0.468 73 D N 0.188 120.600 120.400 0.020 0.000 2.454 73 D HA 0.301 4.941 4.640 0.000 0.000 0.247 73 D C 0.620 176.923 176.300 0.004 0.000 1.129 73 D CA -0.591 53.418 54.000 0.014 0.000 0.877 73 D CB 1.657 42.467 40.800 0.016 0.000 1.082 73 D HN 0.333 nan 8.370 nan 0.000 0.537 74 A N 4.110 126.926 122.820 -0.007 0.000 1.884 74 A HA -0.296 4.024 4.320 0.000 0.000 0.219 74 A C 1.908 179.468 177.584 -0.039 0.000 1.197 74 A CA 1.778 53.795 52.037 -0.033 0.000 0.637 74 A CB -0.526 18.448 19.000 -0.043 0.000 0.827 74 A HN 0.734 nan 8.150 nan 0.000 0.450 75 Q N -0.600 119.182 119.800 -0.030 0.000 2.156 75 Q HA -0.272 4.068 4.340 0.000 0.000 0.211 75 Q C 2.004 177.994 176.000 -0.018 0.000 0.995 75 Q CA 2.074 57.859 55.803 -0.031 0.000 0.877 75 Q CB -0.307 28.420 28.738 -0.018 0.000 0.920 75 Q HN 0.826 nan 8.270 nan 0.000 0.416 76 E N -0.193 120.005 120.200 -0.003 0.000 2.112 76 E HA -0.100 4.250 4.350 0.000 0.000 0.190 76 E C 2.156 178.768 176.600 0.019 0.000 0.979 76 E CA 1.000 57.406 56.400 0.010 0.000 0.814 76 E CB 0.082 29.793 29.700 0.017 0.000 0.762 76 E HN 0.124 nan 8.360 nan 0.000 0.460 77 V N 1.979 121.902 119.914 0.015 0.000 2.214 77 V HA -0.297 3.823 4.120 0.000 0.000 0.245 77 V C 2.467 178.578 176.094 0.028 0.000 1.047 77 V CA 2.075 64.395 62.300 0.035 0.000 0.998 77 V CB -0.910 30.909 31.823 -0.006 0.000 0.633 77 V HN 0.323 nan 8.190 nan 0.000 0.446 78 A N 0.759 123.559 122.820 -0.033 0.000 2.032 78 A HA -0.232 4.088 4.320 0.000 0.000 0.221 78 A C 2.381 179.963 177.584 -0.002 0.000 1.165 78 A CA 2.343 54.354 52.037 -0.043 0.000 0.645 78 A CB -0.770 18.171 19.000 -0.099 0.000 0.807 78 A HN 0.759 nan 8.150 nan 0.000 0.453 79 S N -0.066 115.636 115.700 0.003 0.000 2.561 79 S HA -0.077 4.393 4.470 0.000 0.000 0.225 79 S C 1.511 176.128 174.600 0.028 0.000 0.977 79 S CA 0.612 58.817 58.200 0.009 0.000 0.926 79 S CB -0.324 62.878 63.200 0.003 0.000 0.769 79 S HN 0.811 nan 8.310 nan 0.000 0.533 80 R N 1.304 121.836 120.500 0.052 0.000 2.388 80 R HA 0.459 4.799 4.340 0.000 0.000 0.247 80 R C 0.554 176.899 176.300 0.075 0.000 0.931 80 R CA -0.180 55.957 56.100 0.062 0.000 1.082 80 R CB -0.613 29.731 30.300 0.074 0.000 1.135 80 R HN 0.653 nan 8.270 nan 0.000 0.525 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 61.352 61.300 0.087 0.000 0.000 81 I CB 0.000 38.094 38.000 0.156 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000