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 3d55_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSISASEARQ RLFPLIEQVN TDHQPVRITS RAGDAVLMSA DDYDAWQETV DATA SEQUENCE YLLRSPENAR RLMEAVAR 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 S N 2.024 117.717 115.700 -0.012 0.000 2.614 2 S HA 0.769 5.239 4.470 -0.000 0.000 0.259 2 S C -1.356 173.238 174.600 -0.009 0.000 1.118 2 S CA -0.686 57.507 58.200 -0.012 0.000 1.065 2 S CB 0.545 63.739 63.200 -0.010 0.000 1.121 2 S HN 0.663 nan 8.310 nan 0.000 0.458 3 I N 1.247 121.811 120.570 -0.009 0.000 3.354 3 I HA 0.814 4.984 4.170 -0.000 0.000 0.316 3 I C -0.322 175.791 176.117 -0.007 0.000 1.182 3 I CA -1.093 60.203 61.300 -0.007 0.000 0.942 3 I CB 1.735 39.731 38.000 -0.007 0.000 1.299 3 I HN 0.552 nan 8.210 nan 0.000 0.473 4 S N 1.359 117.056 115.700 -0.005 0.000 2.646 4 S HA 0.631 5.101 4.470 -0.000 0.000 0.276 4 S C 1.051 175.649 174.600 -0.004 0.000 1.222 4 S CA -0.044 58.154 58.200 -0.004 0.000 1.014 4 S CB 1.682 64.880 63.200 -0.002 0.000 0.991 4 S HN 1.063 nan 8.310 nan 0.000 0.533 5 A N 2.426 125.243 122.820 -0.005 0.000 1.892 5 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 5 A C 2.454 180.038 177.584 -0.001 0.000 1.188 5 A CA 2.536 54.570 52.037 -0.004 0.000 0.631 5 A CB -1.881 17.116 19.000 -0.005 0.000 0.822 5 A HN 1.377 nan 8.150 nan 0.000 0.447 6 S N -0.360 115.341 115.700 0.001 0.000 2.356 6 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 6 S C 1.901 176.504 174.600 0.006 0.000 1.032 6 S CA 1.407 59.610 58.200 0.004 0.000 1.005 6 S CB -0.602 62.600 63.200 0.004 0.000 0.867 6 S HN 0.696 nan 8.310 nan 0.000 0.449 7 E N 1.828 122.031 120.200 0.004 0.000 2.118 7 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 7 E C 2.095 178.700 176.600 0.007 0.000 0.992 7 E CA 1.145 57.548 56.400 0.005 0.000 0.804 7 E CB -0.421 29.280 29.700 0.002 0.000 0.741 7 E HN 0.676 nan 8.360 nan 0.000 0.458 8 A N 1.126 123.948 122.820 0.003 0.000 1.968 8 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 8 A C 2.115 179.704 177.584 0.008 0.000 1.169 8 A CA 1.200 53.238 52.037 0.001 0.000 0.638 8 A CB -0.416 18.579 19.000 -0.009 0.000 0.812 8 A HN 0.228 nan 8.150 nan 0.000 0.446 9 R N -0.512 119.994 120.500 0.011 0.000 2.070 9 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 9 R C 2.307 178.632 176.300 0.043 0.000 1.137 9 R CA 1.939 58.052 56.100 0.022 0.000 0.945 9 R CB -0.351 29.959 30.300 0.017 0.000 0.845 9 R HN 0.606 nan 8.270 nan 0.000 0.430 10 Q N -0.584 119.237 119.800 0.036 0.000 2.187 10 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 10 Q C 1.271 177.308 176.000 0.062 0.000 0.957 10 Q CA 0.736 56.566 55.803 0.044 0.000 0.857 10 Q CB 0.360 29.114 28.738 0.026 0.000 0.929 10 Q HN 0.110 nan 8.270 nan 0.000 0.453 11 R N 0.547 121.077 120.500 0.050 0.000 2.319 11 R HA 0.008 4.348 4.340 -0.000 0.000 0.204 11 R C 1.696 178.041 176.300 0.076 0.000 0.954 11 R CA -0.019 56.115 56.100 0.056 0.000 1.066 11 R CB -0.673 29.645 30.300 0.030 0.000 0.991 11 R HN 0.237 nan 8.270 nan 0.000 0.486 12 L N -0.215 121.061 121.223 0.088 0.000 2.043 12 L HA -0.128 4.211 4.340 -0.000 0.000 0.212 12 L C 1.530 178.402 176.870 0.004 0.000 1.075 12 L CA 1.809 56.668 54.840 0.031 0.000 0.752 12 L CB -0.477 41.572 42.059 -0.017 0.000 0.891 12 L HN 0.076 nan 8.230 nan 0.000 0.432 13 F N 0.068 120.008 119.950 -0.017 0.000 2.146 13 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 13 F C -0.172 175.616 175.800 -0.019 0.000 1.096 13 F CA 1.601 59.591 58.000 -0.017 0.000 1.275 13 F CB -1.761 37.231 39.000 -0.014 0.000 1.008 13 F HN 0.219 nan 8.300 nan 0.000 0.480 14 P HA -0.120 nan 4.420 nan 0.000 0.219 14 P C 1.872 179.186 177.300 0.023 0.000 1.150 14 P CA 1.335 64.481 63.100 0.077 0.000 0.814 14 P CB -0.110 31.625 31.700 0.059 0.000 0.787 15 L N -0.774 120.455 121.223 0.010 0.000 2.042 15 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 15 L C 2.643 179.481 176.870 -0.053 0.000 1.076 15 L CA 1.500 56.325 54.840 -0.026 0.000 0.749 15 L CB -0.839 41.203 42.059 -0.029 0.000 0.893 15 L HN -0.118 nan 8.230 nan 0.000 0.432 16 I N -0.653 119.872 120.570 -0.075 0.000 2.394 16 I HA -0.264 3.905 4.170 -0.000 0.000 0.251 16 I C 2.589 178.666 176.117 -0.067 0.000 1.136 16 I CA 1.156 62.398 61.300 -0.096 0.000 1.425 16 I CB -0.238 37.665 38.000 -0.161 0.000 1.079 16 I HN 0.339 nan 8.210 nan 0.000 0.425 17 E N 0.700 120.879 120.200 -0.034 0.000 2.107 17 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 17 E C 2.196 178.762 176.600 -0.057 0.000 0.982 17 E CA 0.877 57.260 56.400 -0.029 0.000 0.809 17 E CB 0.040 29.743 29.700 0.005 0.000 0.756 17 E HN 0.464 nan 8.360 nan 0.000 0.459 18 Q N 0.348 120.118 119.800 -0.050 0.000 2.061 18 Q HA -0.156 4.183 4.340 -0.000 0.000 0.204 18 Q C 2.210 178.144 176.000 -0.111 0.000 0.984 18 Q CA 1.544 57.310 55.803 -0.063 0.000 0.846 18 Q CB 0.051 28.764 28.738 -0.041 0.000 0.902 18 Q HN 0.201 nan 8.270 nan 0.000 0.421 19 V N 1.876 121.722 119.914 -0.113 0.000 2.343 19 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 19 V C 1.840 177.759 176.094 -0.291 0.000 1.051 19 V CA 1.869 64.080 62.300 -0.147 0.000 1.036 19 V CB -0.540 31.229 31.823 -0.090 0.000 0.654 19 V HN 0.467 nan 8.190 nan 0.000 0.451 20 N N -0.726 117.829 118.700 -0.241 0.000 2.573 20 N HA -0.081 4.658 4.740 -0.000 0.000 0.187 20 N C 1.442 176.707 175.510 -0.407 0.000 1.107 20 N CA 1.466 54.340 53.050 -0.292 0.000 0.918 20 N CB 0.298 38.726 38.487 -0.099 0.000 0.966 20 N HN 0.505 nan 8.380 nan 0.000 0.448 21 T N 0.012 114.349 114.554 -0.362 0.000 3.151 21 T HA -0.048 4.302 4.350 -0.000 0.000 0.239 21 T C 1.108 175.701 174.700 -0.178 0.000 0.979 21 T CA 0.436 62.412 62.100 -0.207 0.000 1.194 21 T CB 0.011 68.829 68.868 -0.082 0.000 0.982 21 T HN 0.296 nan 8.240 nan 0.000 0.428 22 D N 0.598 120.901 120.400 -0.162 0.000 2.339 22 D HA -0.051 4.589 4.640 -0.000 0.000 0.217 22 D C 0.280 176.578 176.300 -0.003 0.000 1.050 22 D CA 0.181 54.157 54.000 -0.040 0.000 0.856 22 D CB -0.660 40.128 40.800 -0.020 0.000 0.922 22 D HN 0.433 nan 8.370 nan 0.000 0.518 23 H N -0.475 118.599 119.070 0.007 0.000 2.822 23 H HA -0.176 4.380 4.556 -0.000 0.000 0.295 23 H C -0.632 174.696 175.328 -0.000 0.000 1.151 23 H CA 1.089 57.142 56.048 0.009 0.000 1.151 23 H CB -1.900 27.873 29.762 0.017 0.000 1.343 23 H HN 0.530 nan 8.280 nan 0.000 0.382 24 Q N 0.863 120.675 119.800 0.020 0.000 2.309 24 Q HA 0.377 4.717 4.340 -0.000 0.000 0.264 24 Q C -2.025 173.966 176.000 -0.013 0.000 1.008 24 Q CA -1.746 54.063 55.803 0.010 0.000 0.853 24 Q CB 2.487 31.227 28.738 0.003 0.000 1.314 24 Q HN 0.140 nan 8.270 nan 0.000 0.448 25 P HA 0.177 nan 4.420 nan 0.000 0.276 25 P C -0.874 176.408 177.300 -0.031 0.000 1.252 25 P CA -0.379 62.703 63.100 -0.031 0.000 0.802 25 P CB 1.032 32.705 31.700 -0.045 0.000 1.035 26 V N 2.748 122.642 119.914 -0.033 0.000 2.378 26 V HA 0.294 4.414 4.120 -0.000 0.000 0.288 26 V C 0.805 176.882 176.094 -0.029 0.000 1.016 26 V CA -0.734 61.548 62.300 -0.029 0.000 0.840 26 V CB 1.023 32.828 31.823 -0.031 0.000 0.994 26 V HN 0.448 nan 8.190 nan 0.000 0.431 27 R N 5.065 125.550 120.500 -0.025 0.000 2.296 27 R HA 0.475 4.815 4.340 -0.000 0.000 0.323 27 R C -0.762 175.527 176.300 -0.019 0.000 1.067 27 R CA -0.091 55.995 56.100 -0.023 0.000 0.946 27 R CB 0.919 31.206 30.300 -0.021 0.000 0.991 27 R HN 0.586 nan 8.270 nan 0.000 0.448 28 I N 2.174 122.732 120.570 -0.019 0.000 2.339 28 I HA 0.128 4.298 4.170 -0.000 0.000 0.290 28 I C 0.580 176.689 176.117 -0.013 0.000 0.994 28 I CA -0.339 60.952 61.300 -0.016 0.000 1.191 28 I CB 1.951 39.940 38.000 -0.019 0.000 1.343 28 I HN 0.332 nan 8.210 nan 0.000 0.458 29 T N 4.663 119.211 114.554 -0.011 0.000 2.910 29 T HA 0.491 4.840 4.350 -0.000 0.000 0.293 29 T C -0.155 174.541 174.700 -0.007 0.000 1.015 29 T CA -0.233 61.862 62.100 -0.008 0.000 1.094 29 T CB 0.865 69.729 68.868 -0.007 0.000 0.968 29 T HN 0.786 nan 8.240 nan 0.000 0.521 30 S N 2.249 117.945 115.700 -0.006 0.000 2.586 30 S HA 0.281 4.751 4.470 -0.000 0.000 0.277 30 S C 0.404 175.001 174.600 -0.004 0.000 1.131 30 S CA -1.078 57.119 58.200 -0.005 0.000 0.848 30 S CB 1.185 64.382 63.200 -0.006 0.000 1.091 30 S HN 0.594 nan 8.310 nan 0.000 0.453 31 R N 1.395 121.893 120.500 -0.003 0.000 2.339 31 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 31 R C 1.375 177.674 176.300 -0.003 0.000 1.018 31 R CA 0.978 57.077 56.100 -0.003 0.000 1.036 31 R CB -1.213 29.086 30.300 -0.002 0.000 0.899 31 R HN 0.773 nan 8.270 nan 0.000 0.473 32 A N 0.797 123.615 122.820 -0.003 0.000 2.387 32 A HA 0.482 4.801 4.320 -0.000 0.000 0.234 32 A C 0.599 178.180 177.584 -0.004 0.000 1.253 32 A CA 0.290 52.325 52.037 -0.003 0.000 0.894 32 A CB 0.267 19.264 19.000 -0.004 0.000 0.963 32 A HN 0.470 nan 8.150 nan 0.000 0.508 33 G N -0.321 108.476 108.800 -0.004 0.000 2.592 33 G HA2 0.132 4.091 3.960 -0.000 0.000 0.685 33 G HA3 0.132 4.091 3.960 -0.000 0.000 0.685 33 G C -1.569 173.327 174.900 -0.007 0.000 1.278 33 G CA -0.659 44.438 45.100 -0.005 0.000 0.822 33 G HN 0.104 nan 8.290 nan 0.000 0.652 34 D N 0.106 120.502 120.400 -0.008 0.000 2.312 34 D HA 0.727 5.367 4.640 -0.000 0.000 0.248 34 D C 0.612 176.904 176.300 -0.013 0.000 1.086 34 D CA 0.919 54.913 54.000 -0.011 0.000 0.948 34 D CB 1.872 42.665 40.800 -0.011 0.000 1.162 34 D HN 1.127 nan 8.370 nan 0.000 0.446 35 A N 0.709 123.519 122.820 -0.016 0.000 2.498 35 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 35 A C -1.076 176.493 177.584 -0.023 0.000 1.075 35 A CA -0.661 51.364 52.037 -0.019 0.000 0.714 35 A CB 1.535 20.522 19.000 -0.021 0.000 1.299 35 A HN 0.293 nan 8.150 nan 0.000 0.407 36 V N 1.439 121.337 119.914 -0.026 0.000 2.513 36 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 36 V C -0.826 175.247 176.094 -0.034 0.000 1.035 36 V CA -0.505 61.777 62.300 -0.031 0.000 0.889 36 V CB 1.444 33.245 31.823 -0.036 0.000 0.988 36 V HN 0.787 nan 8.190 nan 0.000 0.440 37 L N 7.292 128.492 121.223 -0.037 0.000 2.280 37 L HA 0.741 5.081 4.340 -0.000 0.000 0.287 37 L C -0.268 176.579 176.870 -0.038 0.000 1.023 37 L CA 0.086 54.899 54.840 -0.046 0.000 0.819 37 L CB 1.045 43.073 42.059 -0.051 0.000 1.212 37 L HN 0.799 nan 8.230 nan 0.000 0.420 38 M N 2.259 121.842 119.600 -0.028 0.000 2.691 38 M HA 0.683 5.163 4.480 -0.000 0.000 0.293 38 M C -0.241 176.062 176.300 0.004 0.000 1.259 38 M CA -0.741 54.556 55.300 -0.005 0.000 0.827 38 M CB 1.798 34.415 32.600 0.028 0.000 1.753 38 M HN 0.520 nan 8.290 nan 0.000 0.465 39 S N 0.610 116.329 115.700 0.032 0.000 2.592 39 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 39 S C 0.892 175.546 174.600 0.089 0.000 1.326 39 S CA -0.088 58.135 58.200 0.038 0.000 1.024 39 S CB 1.305 64.531 63.200 0.043 0.000 0.921 39 S HN 0.886 nan 8.310 nan 0.000 0.527 40 A N 2.182 125.038 122.820 0.060 0.000 1.930 40 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 40 A C 1.806 179.478 177.584 0.147 0.000 1.175 40 A CA 1.561 53.644 52.037 0.077 0.000 0.627 40 A CB -1.218 17.788 19.000 0.010 0.000 0.815 40 A HN 1.017 nan 8.150 nan 0.000 0.443 41 D N 0.678 121.158 120.400 0.133 0.000 2.133 41 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 41 D C 1.034 177.424 176.300 0.151 0.000 0.997 41 D CA 1.713 55.793 54.000 0.134 0.000 0.840 41 D CB -0.692 40.184 40.800 0.127 0.000 0.947 41 D HN 0.422 nan 8.370 nan 0.000 0.452 42 D N -0.636 119.877 120.400 0.188 0.000 2.097 42 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 42 D C 1.966 178.393 176.300 0.210 0.000 0.984 42 D CA 0.908 55.017 54.000 0.181 0.000 0.826 42 D CB -0.714 40.201 40.800 0.192 0.000 0.973 42 D HN 0.315 nan 8.370 nan 0.000 0.460 43 Y N 2.233 122.588 120.300 0.092 0.000 2.081 43 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 43 Y C 1.886 177.877 175.900 0.152 0.000 1.163 43 Y CA 1.922 60.084 58.100 0.104 0.000 1.135 43 Y CB -0.079 38.413 38.460 0.054 0.000 0.970 43 Y HN -0.150 nan 8.280 nan 0.000 0.498 44 D N 0.082 120.669 120.400 0.312 0.000 2.097 44 D HA -0.200 4.439 4.640 -0.000 0.000 0.195 44 D C 2.300 178.654 176.300 0.091 0.000 0.989 44 D CA 1.583 55.696 54.000 0.187 0.000 0.827 44 D CB -0.739 40.153 40.800 0.154 0.000 0.966 44 D HN 0.496 nan 8.370 nan 0.000 0.456 45 A N 1.058 123.939 122.820 0.102 0.000 1.933 45 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 45 A C 2.130 179.754 177.584 0.066 0.000 1.175 45 A CA 1.234 53.312 52.037 0.068 0.000 0.628 45 A CB -1.093 17.946 19.000 0.065 0.000 0.814 45 A HN 0.451 nan 8.150 nan 0.000 0.444 46 W N 0.584 121.835 121.300 -0.081 0.000 2.353 46 W HA -0.224 4.436 4.660 -0.001 0.000 0.319 46 W C 2.161 178.603 176.519 -0.128 0.000 1.207 46 W CA 2.119 59.399 57.345 -0.109 0.000 1.291 46 W CB -0.687 28.691 29.460 -0.137 0.000 1.159 46 W HN 0.552 nan 8.180 nan 0.000 0.478 47 Q N 0.440 120.231 119.800 -0.014 0.000 2.135 47 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 47 Q C 2.144 178.106 176.000 -0.062 0.000 0.981 47 Q CA 2.337 58.090 55.803 -0.082 0.000 0.856 47 Q CB -0.251 28.412 28.738 -0.126 0.000 0.902 47 Q HN 0.367 nan 8.270 nan 0.000 0.425 48 E N -0.967 119.207 120.200 -0.045 0.000 2.106 48 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 48 E C 1.922 178.507 176.600 -0.025 0.000 0.984 48 E CA 1.614 58.002 56.400 -0.019 0.000 0.806 48 E CB 0.128 29.816 29.700 -0.021 0.000 0.750 48 E HN 0.358 nan 8.360 nan 0.000 0.458 49 T N 0.396 114.883 114.554 -0.111 0.000 2.777 49 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 49 T C 2.040 176.617 174.700 -0.205 0.000 1.040 49 T CA 0.921 62.923 62.100 -0.163 0.000 1.141 49 T CB -0.186 68.543 68.868 -0.231 0.000 0.868 49 T HN -0.023 nan 8.240 nan 0.000 0.444 50 V N 0.440 120.174 119.914 -0.301 0.000 2.343 50 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 50 V C 2.009 178.031 176.094 -0.120 0.000 1.051 50 V CA 1.602 63.735 62.300 -0.278 0.000 1.036 50 V CB -0.682 30.931 31.823 -0.351 0.000 0.654 50 V HN 0.513 nan 8.190 nan 0.000 0.451 51 Y N 0.059 120.274 120.300 -0.143 0.000 2.165 51 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 51 Y C 2.250 178.101 175.900 -0.080 0.000 1.155 51 Y CA 1.682 59.729 58.100 -0.088 0.000 1.164 51 Y CB -0.060 38.363 38.460 -0.062 0.000 0.978 51 Y HN 0.139 nan 8.280 nan 0.000 0.513 52 L N -0.541 120.731 121.223 0.083 0.000 2.141 52 L HA -0.213 4.126 4.340 -0.000 0.000 0.209 52 L C 2.170 179.001 176.870 -0.065 0.000 1.094 52 L CA 0.783 55.639 54.840 0.026 0.000 0.763 52 L CB -0.445 41.625 42.059 0.018 0.000 0.908 52 L HN 0.292 nan 8.230 nan 0.000 0.437 53 L N -0.511 120.651 121.223 -0.101 0.000 2.450 53 L HA -0.189 4.151 4.340 -0.000 0.000 0.224 53 L C 2.550 179.344 176.870 -0.127 0.000 1.149 53 L CA 0.640 55.410 54.840 -0.117 0.000 0.816 53 L CB -0.428 41.545 42.059 -0.144 0.000 0.932 53 L HN 0.245 nan 8.230 nan 0.000 0.449 54 R N -0.802 119.596 120.500 -0.170 0.000 2.117 54 R HA -0.084 4.256 4.340 -0.000 0.000 0.243 54 R C 0.650 176.877 176.300 -0.122 0.000 1.143 54 R CA 0.780 56.772 56.100 -0.179 0.000 0.968 54 R CB -0.123 30.007 30.300 -0.283 0.000 0.863 54 R HN 0.148 nan 8.270 nan 0.000 0.444 55 S N -0.549 115.092 115.700 -0.099 0.000 2.454 55 S HA 0.245 4.715 4.470 -0.000 0.000 0.306 55 S C -2.044 172.521 174.600 -0.058 0.000 1.100 55 S CA -1.441 56.718 58.200 -0.069 0.000 1.087 55 S CB 2.062 65.231 63.200 -0.053 0.000 1.019 55 S HN -0.083 nan 8.310 nan 0.000 0.480 56 P HA -0.067 nan 4.420 nan 0.000 0.222 56 P C 1.074 178.353 177.300 -0.036 0.000 1.153 56 P CA 0.562 63.635 63.100 -0.044 0.000 0.798 56 P CB 0.129 31.806 31.700 -0.038 0.000 0.796 57 E N -0.114 120.067 120.200 -0.032 0.000 2.106 57 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 57 E C 1.577 178.163 176.600 -0.024 0.000 0.984 57 E CA 1.055 57.440 56.400 -0.025 0.000 0.806 57 E CB -1.224 28.463 29.700 -0.021 0.000 0.750 57 E HN 0.308 nan 8.360 nan 0.000 0.458 58 N N 1.322 120.006 118.700 -0.027 0.000 2.094 58 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 58 N C 2.025 177.518 175.510 -0.029 0.000 1.023 58 N CA 1.142 54.177 53.050 -0.025 0.000 0.857 58 N CB -0.277 38.193 38.487 -0.027 0.000 1.013 58 N HN 0.299 nan 8.380 nan 0.000 0.426 59 A N 1.801 124.599 122.820 -0.037 0.000 1.902 59 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 59 A C 2.130 179.697 177.584 -0.029 0.000 1.181 59 A CA 1.253 53.267 52.037 -0.038 0.000 0.623 59 A CB -0.581 18.392 19.000 -0.045 0.000 0.818 59 A HN 0.267 nan 8.150 nan 0.000 0.443 60 R N -0.458 120.027 120.500 -0.025 0.000 2.096 60 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 60 R C 2.256 178.546 176.300 -0.017 0.000 1.127 60 R CA 1.406 57.494 56.100 -0.020 0.000 0.968 60 R CB -0.279 30.010 30.300 -0.018 0.000 0.861 60 R HN 0.508 nan 8.270 nan 0.000 0.440 61 R N 0.293 120.782 120.500 -0.017 0.000 2.090 61 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 61 R C 2.403 178.694 176.300 -0.014 0.000 1.110 61 R CA 0.895 56.986 56.100 -0.014 0.000 0.973 61 R CB -0.255 30.038 30.300 -0.012 0.000 0.869 61 R HN 0.262 nan 8.270 nan 0.000 0.440 62 L N 0.840 122.052 121.223 -0.018 0.000 1.989 62 L HA -0.235 4.104 4.340 -0.000 0.000 0.211 62 L C 2.670 179.529 176.870 -0.017 0.000 1.071 62 L CA 1.776 56.604 54.840 -0.019 0.000 0.749 62 L CB -0.692 41.352 42.059 -0.026 0.000 0.890 62 L HN 0.310 nan 8.230 nan 0.000 0.431 63 M N 0.039 119.627 119.600 -0.019 0.000 2.073 63 M HA -0.290 4.190 4.480 -0.000 0.000 0.258 63 M C 1.987 178.280 176.300 -0.012 0.000 1.070 63 M CA 2.022 57.312 55.300 -0.016 0.000 1.103 63 M CB -0.252 32.339 32.600 -0.016 0.000 1.321 63 M HN 0.101 nan 8.290 nan 0.000 0.405 64 E N -0.075 120.118 120.200 -0.012 0.000 2.160 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 64 E C 1.889 178.484 176.600 -0.008 0.000 0.991 64 E CA 1.451 57.845 56.400 -0.009 0.000 0.810 64 E CB -0.134 29.561 29.700 -0.009 0.000 0.742 64 E HN 0.703 nan 8.360 nan 0.000 0.466 65 A N -0.029 122.786 122.820 -0.009 0.000 1.874 65 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 65 A C 2.363 179.943 177.584 -0.007 0.000 1.189 65 A CA 0.800 52.833 52.037 -0.007 0.000 0.615 65 A CB -0.397 18.598 19.000 -0.008 0.000 0.830 65 A HN 0.137 nan 8.150 nan 0.000 0.443 66 V N 0.224 120.133 119.914 -0.008 0.000 2.392 66 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 66 V C 2.797 178.888 176.094 -0.006 0.000 1.059 66 V CA 1.837 64.133 62.300 -0.007 0.000 1.051 66 V CB 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