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 1cno_1_D DATA FIRST_RESID 1 DATA SEQUENCE AGDIEAGKAK AAVCAACHGQ NGISQVPIYP NLAGQKEQYL VAALKAYKAG DATA SEQUENCE QRQGGQAPVM QGQATALSDA DIANLAAYYA SNPAAA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 G N -0.171 108.641 108.800 0.021 0.000 2.600 2 G HA2 0.599 4.559 3.960 0.000 0.000 0.303 2 G HA3 0.599 4.559 3.960 0.000 0.000 0.303 2 G C -1.258 173.654 174.900 0.021 0.000 1.253 2 G CA -0.473 44.641 45.100 0.023 0.000 0.974 2 G HN 0.488 nan 8.290 nan 0.000 0.483 3 D N 0.152 120.561 120.400 0.016 0.000 2.373 3 D HA 0.325 4.965 4.640 0.000 0.000 0.227 3 D C 1.515 177.824 176.300 0.014 0.000 1.091 3 D CA -0.608 53.398 54.000 0.010 0.000 0.840 3 D CB 0.923 41.721 40.800 -0.003 0.000 1.060 3 D HN 0.184 nan 8.370 nan 0.000 0.502 4 I N 2.548 123.136 120.570 0.030 0.000 2.208 4 I HA -0.212 3.958 4.170 0.000 0.000 0.245 4 I C 2.175 178.296 176.117 0.007 0.000 1.097 4 I CA 1.045 62.383 61.300 0.064 0.000 1.363 4 I CB -0.107 37.941 38.000 0.080 0.000 1.051 4 I HN 0.627 nan 8.210 nan 0.000 0.413 5 E N 0.969 121.155 120.200 -0.023 0.000 2.077 5 E HA -0.227 4.123 4.350 0.000 0.000 0.193 5 E C 2.298 178.831 176.600 -0.113 0.000 0.989 5 E CA 1.273 57.633 56.400 -0.068 0.000 0.800 5 E CB -0.026 29.649 29.700 -0.041 0.000 0.746 5 E HN 0.492 nan 8.360 nan 0.000 0.452 6 A N 0.523 123.295 122.820 -0.079 0.000 1.930 6 A HA -0.071 4.249 4.320 0.000 0.000 0.217 6 A C 2.344 179.853 177.584 -0.125 0.000 1.175 6 A CA 1.585 53.572 52.037 -0.084 0.000 0.627 6 A CB -0.926 18.046 19.000 -0.047 0.000 0.815 6 A HN 0.429 nan 8.150 nan 0.000 0.443 7 G N -0.416 108.309 108.800 -0.123 0.000 2.408 7 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 7 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 7 G C 1.637 176.240 174.900 -0.495 0.000 1.150 7 G CA 1.095 46.101 45.100 -0.158 0.000 0.776 7 G HN 0.544 nan 8.290 nan 0.000 0.542 8 K N 0.638 120.588 120.400 -0.750 0.000 2.026 8 K HA 0.023 4.343 4.320 0.000 0.000 0.208 8 K C 2.797 179.019 176.600 -0.630 0.000 1.048 8 K CA 1.234 56.759 56.287 -1.269 0.000 0.929 8 K CB -0.317 31.695 32.500 -0.813 0.000 0.713 8 K HN 0.188 nan 8.250 nan 0.000 0.439 9 A N 1.558 124.165 122.820 -0.355 0.000 1.877 9 A HA -0.201 4.119 4.320 0.000 0.000 0.216 9 A C 2.054 179.535 177.584 -0.171 0.000 1.186 9 A CA 1.988 53.899 52.037 -0.209 0.000 0.620 9 A CB -0.502 18.414 19.000 -0.139 0.000 0.822 9 A HN 0.299 nan 8.150 nan 0.000 0.443 10 K N 0.279 120.581 120.400 -0.164 0.000 2.097 10 K HA 0.007 4.327 4.320 0.000 0.000 0.206 10 K C 1.794 178.345 176.600 -0.081 0.000 1.049 10 K CA 1.510 57.739 56.287 -0.098 0.000 0.933 10 K CB -0.586 31.871 32.500 -0.070 0.000 0.717 10 K HN 0.345 nan 8.250 nan 0.000 0.442 11 A N 0.204 122.932 122.820 -0.152 0.000 2.225 11 A HA 0.013 4.333 4.320 0.000 0.000 0.215 11 A C 2.152 179.734 177.584 -0.002 0.000 1.164 11 A CA 1.478 53.481 52.037 -0.055 0.000 0.710 11 A CB -0.815 18.061 19.000 -0.206 0.000 0.780 11 A HN 0.403 nan 8.150 nan 0.000 0.473 12 A N -0.757 122.031 122.820 -0.054 0.000 1.978 12 A HA -0.078 4.242 4.320 0.000 0.000 0.220 12 A C 2.090 179.680 177.584 0.010 0.000 1.170 12 A CA 1.721 53.745 52.037 -0.022 0.000 0.636 12 A CB -0.705 18.270 19.000 -0.040 0.000 0.810 12 A HN 0.667 nan 8.150 nan 0.000 0.448 13 V N -1.300 118.621 119.914 0.012 0.000 3.461 13 V HA -0.122 3.998 4.120 0.000 0.000 0.267 13 V C 1.684 177.801 176.094 0.038 0.000 1.186 13 V CA 1.654 63.963 62.300 0.016 0.000 1.154 13 V CB -0.608 31.218 31.823 0.005 0.000 0.802 13 V HN 0.734 nan 8.190 nan 0.000 0.474 14 C N -0.951 118.404 119.300 0.093 0.000 2.689 14 C HA 0.352 4.812 4.460 0.000 0.000 0.336 14 C C 2.855 177.944 174.990 0.164 0.000 1.304 14 C CA 0.169 59.283 59.018 0.160 0.000 1.860 14 C CB -0.604 27.321 27.740 0.309 0.000 2.405 14 C HN 0.606 nan 8.230 nan 0.000 0.557 15 A N 1.641 124.557 122.820 0.160 0.000 1.948 15 A HA -0.073 4.247 4.320 0.000 0.000 0.220 15 A C 2.349 179.978 177.584 0.076 0.000 1.177 15 A CA 2.244 54.370 52.037 0.148 0.000 0.636 15 A CB -0.915 18.156 19.000 0.119 0.000 0.815 15 A HN 0.618 nan 8.150 nan 0.000 0.449 16 A N -1.653 121.183 122.820 0.027 0.000 2.032 16 A HA -0.183 4.137 4.320 0.000 0.000 0.221 16 A C 2.180 179.745 177.584 -0.032 0.000 1.165 16 A CA 1.979 54.018 52.037 0.002 0.000 0.645 16 A CB -0.872 18.120 19.000 -0.013 0.000 0.807 16 A HN 0.648 nan 8.150 nan 0.000 0.453 17 C N -3.199 116.008 119.300 -0.155 0.000 2.406 17 C HA 0.218 4.678 4.460 0.000 0.000 0.343 17 C C 2.082 176.896 174.990 -0.293 0.000 1.397 17 C CA 0.265 59.050 59.018 -0.390 0.000 2.069 17 C CB -0.840 26.271 27.740 -1.048 0.000 2.374 17 C HN 0.689 nan 8.230 nan 0.000 0.545 18 H N 1.031 120.060 119.070 -0.070 0.000 2.539 18 H HA 0.287 4.843 4.556 -0.000 0.000 0.267 18 H C 1.287 176.650 175.328 0.058 0.000 0.982 18 H CA 1.208 57.240 56.048 -0.027 0.000 1.146 18 H CB -0.289 29.387 29.762 -0.142 0.000 1.382 18 H HN 0.598 nan 8.280 nan 0.000 0.577 19 G N 1.124 110.019 108.800 0.158 0.000 2.722 19 G HA2 -0.237 3.723 3.960 0.000 0.000 0.686 19 G HA3 -0.237 3.723 3.960 0.000 0.000 0.686 19 G C 0.477 175.491 174.900 0.190 0.000 1.282 19 G CA -0.295 44.895 45.100 0.149 0.000 0.817 19 G HN 0.348 nan 8.290 nan 0.000 0.605 20 Q N 0.369 120.256 119.800 0.145 0.000 2.297 20 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 20 Q C 1.901 178.008 176.000 0.178 0.000 0.981 20 Q CA 1.620 57.513 55.803 0.149 0.000 0.876 20 Q CB -0.030 28.766 28.738 0.097 0.000 0.921 20 Q HN 0.734 nan 8.270 nan 0.000 0.446 21 N N -1.736 117.058 118.700 0.157 0.000 2.282 21 N HA 0.112 4.852 4.740 0.000 0.000 0.240 21 N C 0.618 176.217 175.510 0.148 0.000 1.182 21 N CA 0.540 53.669 53.050 0.131 0.000 0.874 21 N CB 0.878 39.414 38.487 0.082 0.000 1.126 21 N HN 0.160 nan 8.380 nan 0.000 0.516 22 G N 0.289 109.239 108.800 0.250 0.000 2.184 22 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 22 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 22 G C -0.409 174.555 174.900 0.108 0.000 0.975 22 G CA 0.356 45.585 45.100 0.215 0.000 0.642 22 G HN 0.348 nan 8.290 nan 0.000 0.536 23 I N 1.673 122.309 120.570 0.109 0.000 2.354 23 I HA 0.463 4.633 4.170 0.000 0.000 0.286 23 I C 0.838 177.015 176.117 0.099 0.000 1.007 23 I CA -0.853 60.498 61.300 0.085 0.000 1.167 23 I CB 0.987 39.025 38.000 0.063 0.000 1.320 23 I HN 0.132 nan 8.210 nan 0.000 0.458 24 S N 4.449 120.215 115.700 0.110 0.000 2.584 24 S HA 0.141 4.611 4.470 0.000 0.000 0.270 24 S C 0.934 175.581 174.600 0.080 0.000 1.346 24 S CA 0.120 58.390 58.200 0.116 0.000 1.018 24 S CB 0.804 64.095 63.200 0.152 0.000 0.899 24 S HN 0.638 nan 8.310 nan 0.000 0.542 25 Q N 1.000 120.845 119.800 0.075 0.000 2.352 25 Q HA 0.271 4.611 4.340 0.000 0.000 0.212 25 Q C -0.648 175.355 176.000 0.005 0.000 0.888 25 Q CA 0.035 55.862 55.803 0.040 0.000 0.934 25 Q CB 0.824 29.587 28.738 0.042 0.000 1.093 25 Q HN 0.423 nan 8.270 nan 0.000 0.523 26 V N 2.047 121.954 119.914 -0.012 0.000 2.398 26 V HA 0.143 4.263 4.120 0.000 0.000 0.286 26 V C -1.823 174.187 176.094 -0.139 0.000 1.026 26 V CA -1.506 60.711 62.300 -0.137 0.000 0.868 26 V CB 1.636 33.254 31.823 -0.341 0.000 0.982 26 V HN 0.016 nan 8.190 nan 0.000 0.443 27 P HA -0.091 nan 4.420 nan 0.000 0.219 27 P C 1.500 178.744 177.300 -0.093 0.000 1.146 27 P CA 1.039 64.090 63.100 -0.081 0.000 0.808 27 P CB 0.394 32.052 31.700 -0.070 0.000 0.779 28 I N -2.810 117.639 120.570 -0.201 0.000 2.761 28 I HA -0.072 4.098 4.170 0.000 0.000 0.261 28 I C 0.095 176.181 176.117 -0.051 0.000 1.198 28 I CA 0.377 61.572 61.300 -0.174 0.000 1.482 28 I CB 0.157 38.003 38.000 -0.257 0.000 1.100 28 I HN -0.184 nan 8.210 nan 0.000 0.445 29 Y N 2.773 123.047 120.300 -0.044 0.000 2.308 29 Y HA 0.409 4.959 4.550 -0.000 0.000 0.329 29 Y C -2.043 173.859 175.900 0.003 0.000 1.111 29 Y CA -4.079 53.976 58.100 -0.076 0.000 1.179 29 Y CB -0.353 37.989 38.460 -0.197 0.000 1.201 29 Y HN 0.007 nan 8.280 nan 0.000 0.483 30 P HA 0.137 nan 4.420 nan 0.000 0.279 30 P C -0.712 176.719 177.300 0.218 0.000 1.252 30 P CA -0.489 62.729 63.100 0.197 0.000 0.811 30 P CB 1.149 32.956 31.700 0.178 0.000 1.035 31 N N 1.265 120.034 118.700 0.114 0.000 2.529 31 N HA 0.178 4.918 4.740 0.000 0.000 0.278 31 N C 0.893 176.395 175.510 -0.013 0.000 1.146 31 N CA -0.181 52.909 53.050 0.066 0.000 0.980 31 N CB 0.817 39.331 38.487 0.045 0.000 1.124 31 N HN 0.415 nan 8.380 nan 0.000 0.458 32 L N 0.014 121.174 121.223 -0.105 0.000 2.840 32 L HA 0.337 4.677 4.340 0.000 0.000 0.249 32 L C 0.735 177.563 176.870 -0.070 0.000 1.119 32 L CA -0.132 54.576 54.840 -0.220 0.000 0.930 32 L CB 0.019 41.642 42.059 -0.727 0.000 1.295 32 L HN 0.422 nan 8.230 nan 0.000 0.534 33 A N 0.949 123.770 122.820 0.002 0.000 2.561 33 A HA 0.345 4.665 4.320 0.000 0.000 0.251 33 A C 1.509 179.100 177.584 0.011 0.000 1.062 33 A CA 0.958 53.015 52.037 0.033 0.000 0.761 33 A CB -0.495 18.524 19.000 0.033 0.000 0.986 33 A HN 0.656 nan 8.150 nan 0.000 0.510 34 G N 1.034 109.837 108.800 0.004 0.000 2.189 34 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 34 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 34 G C 0.440 175.348 174.900 0.014 0.000 0.975 34 G CA 0.892 45.993 45.100 0.002 0.000 0.644 34 G HN 1.281 nan 8.290 nan 0.000 0.537 35 Q N 0.849 120.665 119.800 0.027 0.000 2.474 35 Q HA 0.429 4.769 4.340 0.000 0.000 0.256 35 Q C 0.705 176.745 176.000 0.068 0.000 1.048 35 Q CA 0.049 55.880 55.803 0.046 0.000 0.922 35 Q CB 0.427 29.212 28.738 0.078 0.000 1.288 35 Q HN 0.218 nan 8.270 nan 0.000 0.484 36 K N 2.657 123.105 120.400 0.080 0.000 2.472 36 K HA -0.111 4.209 4.320 0.000 0.000 0.280 36 K C 0.598 177.274 176.600 0.126 0.000 1.028 36 K CA 0.446 56.787 56.287 0.090 0.000 1.045 36 K CB 0.439 32.991 32.500 0.087 0.000 0.902 36 K HN 0.849 nan 8.250 nan 0.000 0.478 37 E N 3.306 123.557 120.200 0.084 0.000 2.058 37 E HA -0.261 4.089 4.350 0.000 0.000 0.194 37 E C 1.155 177.798 176.600 0.072 0.000 0.997 37 E CA 1.533 57.977 56.400 0.075 0.000 0.801 37 E CB 0.242 29.974 29.700 0.053 0.000 0.746 37 E HN 0.520 nan 8.360 nan 0.000 0.450 38 Q N -0.952 118.893 119.800 0.076 0.000 2.167 38 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 38 Q C 1.915 177.960 176.000 0.074 0.000 0.970 38 Q CA 1.349 57.189 55.803 0.063 0.000 0.855 38 Q CB -0.183 28.590 28.738 0.058 0.000 0.911 38 Q HN 0.440 nan 8.270 nan 0.000 0.438 39 Y N 1.007 121.312 120.300 0.008 0.000 2.242 39 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 39 Y C 1.679 177.585 175.900 0.011 0.000 1.137 39 Y CA 1.024 59.127 58.100 0.005 0.000 1.181 39 Y CB -0.071 38.389 38.460 0.001 0.000 0.989 39 Y HN -0.002 nan 8.280 nan 0.000 0.527 40 L N -1.152 120.041 121.223 -0.049 0.000 2.083 40 L HA -0.222 4.118 4.340 0.000 0.000 0.209 40 L C 2.338 179.133 176.870 -0.126 0.000 1.083 40 L CA 1.106 55.880 54.840 -0.110 0.000 0.752 40 L CB -0.706 41.369 42.059 0.027 0.000 0.899 40 L HN 0.129 nan 8.230 nan 0.000 0.433 41 V N -0.028 119.845 119.914 -0.069 0.000 2.295 41 V HA -0.283 3.837 4.120 0.000 0.000 0.246 41 V C 2.735 178.773 176.094 -0.094 0.000 1.049 41 V CA 1.827 64.098 62.300 -0.049 0.000 1.024 41 V CB -0.805 31.009 31.823 -0.015 0.000 0.648 41 V HN 0.480 nan 8.190 nan 0.000 0.447 42 A N -0.017 122.715 122.820 -0.146 0.000 1.877 42 A HA -0.126 4.194 4.320 0.000 0.000 0.216 42 A C 2.439 179.879 177.584 -0.240 0.000 1.186 42 A CA 2.172 54.109 52.037 -0.165 0.000 0.620 42 A CB -0.881 18.035 19.000 -0.141 0.000 0.822 42 A HN 0.565 nan 8.150 nan 0.000 0.443 43 A N -0.296 122.273 122.820 -0.418 0.000 1.883 43 A HA -0.090 4.230 4.320 0.000 0.000 0.217 43 A C 2.209 179.737 177.584 -0.094 0.000 1.186 43 A CA 1.604 53.420 52.037 -0.369 0.000 0.624 43 A CB -0.700 18.012 19.000 -0.480 0.000 0.822 43 A HN 0.472 nan 8.150 nan 0.000 0.444 44 L N -0.684 120.536 121.223 -0.006 0.000 2.042 44 L HA -0.227 4.113 4.340 0.000 0.000 0.210 44 L C 2.630 179.538 176.870 0.063 0.000 1.076 44 L CA 1.799 56.702 54.840 0.106 0.000 0.749 44 L CB -0.393 41.690 42.059 0.039 0.000 0.893 44 L HN 0.377 nan 8.230 nan 0.000 0.432 45 K N -0.254 120.138 120.400 -0.014 0.000 2.097 45 K HA -0.159 4.161 4.320 0.000 0.000 0.206 45 K C 2.200 178.777 176.600 -0.038 0.000 1.049 45 K CA 1.302 57.577 56.287 -0.020 0.000 0.933 45 K CB -0.242 32.237 32.500 -0.035 0.000 0.717 45 K HN 0.308 nan 8.250 nan 0.000 0.442 46 A N 0.858 123.615 122.820 -0.106 0.000 1.877 46 A HA -0.177 4.143 4.320 0.000 0.000 0.216 46 A C 1.929 179.413 177.584 -0.167 0.000 1.186 46 A CA 1.318 53.249 52.037 -0.177 0.000 0.620 46 A CB -0.820 17.999 19.000 -0.301 0.000 0.822 46 A HN 0.244 nan 8.150 nan 0.000 0.443 47 Y N 0.087 120.365 120.300 -0.038 0.000 2.181 47 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 47 Y C 2.413 178.303 175.900 -0.016 0.000 1.146 47 Y CA 1.882 59.968 58.100 -0.022 0.000 1.164 47 Y CB -0.320 38.127 38.460 -0.022 0.000 0.982 47 Y HN 0.335 nan 8.280 nan 0.000 0.515 48 K N 0.333 120.817 120.400 0.140 0.000 2.103 48 K HA -0.164 4.156 4.320 0.000 0.000 0.207 48 K C 1.919 178.543 176.600 0.041 0.000 1.048 48 K CA 1.299 57.631 56.287 0.074 0.000 0.930 48 K CB -0.287 32.242 32.500 0.049 0.000 0.716 48 K HN 0.271 nan 8.250 nan 0.000 0.444 49 A N -0.031 122.800 122.820 0.018 0.000 2.251 49 A HA 0.214 4.534 4.320 0.000 0.000 0.209 49 A C 1.223 178.807 177.584 0.001 0.000 1.187 49 A CA 0.733 52.771 52.037 0.001 0.000 0.823 49 A CB -0.308 18.682 19.000 -0.017 0.000 0.846 49 A HN 0.564 nan 8.150 nan 0.000 0.486 50 G N -0.832 107.976 108.800 0.014 0.000 2.143 50 G HA2 -0.322 3.638 3.960 0.000 0.000 0.248 50 G HA3 -0.322 3.638 3.960 0.000 0.000 0.248 50 G C 0.609 175.501 174.900 -0.013 0.000 0.991 50 G CA 0.627 45.736 45.100 0.015 0.000 0.689 50 G HN 0.584 nan 8.290 nan 0.000 0.522 51 Q N -0.930 118.839 119.800 -0.052 0.000 2.432 51 Q HA 0.120 4.460 4.340 0.000 0.000 0.205 51 Q C 1.304 177.237 176.000 -0.111 0.000 0.945 51 Q CA 0.455 56.210 55.803 -0.080 0.000 0.924 51 Q CB 0.318 28.999 28.738 -0.095 0.000 1.016 51 Q HN 0.535 nan 8.270 nan 0.000 0.503 52 R N 0.891 121.306 120.500 -0.141 0.000 2.393 52 R HA 0.304 4.644 4.340 0.000 0.000 0.315 52 R C -0.437 175.862 176.300 -0.001 0.000 0.952 52 R CA -0.309 55.709 56.100 -0.136 0.000 0.842 52 R CB 1.286 31.356 30.300 -0.384 0.000 1.163 52 R HN -0.005 nan 8.270 nan 0.000 0.450 53 Q N 0.535 120.342 119.800 0.012 0.000 2.633 53 Q HA 0.610 4.950 4.340 0.000 0.000 0.292 53 Q C 0.027 176.054 176.000 0.045 0.000 1.089 53 Q CA -0.807 55.019 55.803 0.037 0.000 0.811 53 Q CB 2.236 30.988 28.738 0.022 0.000 1.472 53 Q HN 0.788 nan 8.270 nan 0.000 0.464 54 G N -0.807 108.020 108.800 0.044 0.000 2.721 54 G HA2 0.231 4.191 3.960 0.000 0.000 0.686 54 G HA3 0.231 4.191 3.960 0.000 0.000 0.686 54 G C 0.433 175.366 174.900 0.055 0.000 1.236 54 G CA -0.047 45.078 45.100 0.042 0.000 0.786 54 G HN 1.141 nan 8.290 nan 0.000 0.616 55 G N 0.706 109.533 108.800 0.045 0.000 2.660 55 G HA2 -0.244 3.716 3.960 0.000 0.000 0.321 55 G HA3 -0.244 3.716 3.960 0.000 0.000 0.321 55 G C 1.024 175.959 174.900 0.058 0.000 1.246 55 G CA 1.337 46.466 45.100 0.048 0.000 1.000 55 G HN 1.568 nan 8.290 nan 0.000 0.550 56 Q N 0.950 120.794 119.800 0.075 0.000 2.246 56 Q HA 0.441 4.781 4.340 0.000 0.000 0.202 56 Q C 2.606 178.667 176.000 0.101 0.000 0.883 56 Q CA 0.964 56.818 55.803 0.085 0.000 0.952 56 Q CB 0.385 29.184 28.738 0.102 0.000 1.078 56 Q HN 0.773 nan 8.270 nan 0.000 0.493 57 A N 2.085 124.984 122.820 0.132 0.000 1.908 57 A HA -0.131 4.189 4.320 0.000 0.000 0.218 57 A C -0.472 177.214 177.584 0.171 0.000 1.181 57 A CA 1.184 53.351 52.037 0.217 0.000 0.627 57 A CB -1.234 17.897 19.000 0.218 0.000 0.818 57 A HN 0.238 nan 8.150 nan 0.000 0.445 58 P HA -0.095 nan 4.420 nan 0.000 0.218 58 P C 1.575 178.902 177.300 0.045 0.000 1.148 58 P CA 1.114 64.261 63.100 0.077 0.000 0.822 58 P CB -0.082 31.650 31.700 0.055 0.000 0.784 59 V N -0.834 119.099 119.914 0.031 0.000 2.261 59 V HA -0.257 3.863 4.120 0.000 0.000 0.246 59 V C 2.362 178.416 176.094 -0.066 0.000 1.047 59 V CA 2.101 64.398 62.300 -0.006 0.000 1.015 59 V CB -1.035 30.796 31.823 0.013 0.000 0.642 59 V HN 0.127 nan 8.190 nan 0.000 0.446 60 M N 0.009 119.536 119.600 -0.123 0.000 2.229 60 M HA -0.166 4.314 4.480 0.000 0.000 0.264 60 M C 2.145 178.303 176.300 -0.237 0.000 1.063 60 M CA 1.781 56.892 55.300 -0.315 0.000 1.114 60 M CB -0.829 31.339 32.600 -0.720 0.000 1.387 60 M HN 0.421 nan 8.290 nan 0.000 0.420 61 Q N -0.750 119.043 119.800 -0.012 0.000 2.096 61 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 61 Q C 1.865 177.882 176.000 0.029 0.000 0.982 61 Q CA 1.893 57.759 55.803 0.106 0.000 0.850 61 Q CB -0.692 28.133 28.738 0.145 0.000 0.901 61 Q HN 0.649 nan 8.270 nan 0.000 0.422 62 G N -0.040 108.761 108.800 0.001 0.000 2.470 62 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 62 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 62 G C 1.231 176.117 174.900 -0.023 0.000 1.121 62 G CA 0.447 45.543 45.100 -0.007 0.000 0.766 62 G HN 0.310 nan 8.290 nan 0.000 0.553 63 Q N -0.295 119.474 119.800 -0.051 0.000 2.408 63 Q HA 0.307 4.647 4.340 0.000 0.000 0.205 63 Q C 2.276 178.256 176.000 -0.034 0.000 0.919 63 Q CA 0.784 56.555 55.803 -0.054 0.000 0.932 63 Q CB 0.525 29.208 28.738 -0.091 0.000 1.058 63 Q HN 0.483 nan 8.270 nan 0.000 0.517 64 A N 0.423 123.232 122.820 -0.018 0.000 2.167 64 A HA 0.003 4.323 4.320 0.000 0.000 0.208 64 A C 2.076 179.678 177.584 0.030 0.000 1.198 64 A CA 0.977 53.023 52.037 0.016 0.000 0.863 64 A CB -0.233 18.804 19.000 0.061 0.000 0.904 64 A HN 0.358 nan 8.150 nan 0.000 0.484 65 T N -2.131 112.439 114.554 0.028 0.000 2.929 65 T HA 0.046 4.396 4.350 0.000 0.000 0.271 65 T C 1.617 176.327 174.700 0.016 0.000 1.085 65 T CA 1.446 63.561 62.100 0.025 0.000 1.125 65 T CB -0.309 68.574 68.868 0.024 0.000 0.874 65 T HN 0.483 nan 8.240 nan 0.000 0.494 66 A N 0.708 123.535 122.820 0.011 0.000 2.218 66 A HA 0.496 4.816 4.320 0.000 0.000 0.209 66 A C 0.982 178.571 177.584 0.008 0.000 1.168 66 A CA -0.244 51.797 52.037 0.007 0.000 0.804 66 A CB -0.382 18.619 19.000 0.003 0.000 0.834 66 A HN 0.570 nan 8.150 nan 0.000 0.482 67 L N 1.873 123.103 121.223 0.012 0.000 2.331 67 L HA 0.242 4.582 4.340 0.000 0.000 0.278 67 L C 0.905 177.782 176.870 0.012 0.000 1.106 67 L CA -0.500 54.347 54.840 0.013 0.000 0.824 67 L CB 1.172 43.243 42.059 0.019 0.000 1.142 67 L HN 0.380 nan 8.230 nan 0.000 0.443 68 S N 0.478 116.184 115.700 0.009 0.000 2.645 68 S HA 0.137 4.607 4.470 0.000 0.000 0.266 68 S C 0.561 175.166 174.600 0.009 0.000 1.258 68 S CA -0.777 57.428 58.200 0.007 0.000 0.990 68 S CB 1.295 64.497 63.200 0.004 0.000 0.967 68 S HN 0.585 nan 8.310 nan 0.000 0.556 69 D N 1.074 121.478 120.400 0.007 0.000 2.178 69 D HA 0.009 4.649 4.640 0.000 0.000 0.201 69 D C 2.096 178.401 176.300 0.009 0.000 0.980 69 D CA 1.596 55.601 54.000 0.008 0.000 0.842 69 D CB -0.725 40.078 40.800 0.005 0.000 0.948 69 D HN 0.679 nan 8.370 nan 0.000 0.472 70 A N 0.920 123.744 122.820 0.007 0.000 1.898 70 A HA -0.163 4.157 4.320 0.000 0.000 0.216 70 A C 1.844 179.433 177.584 0.009 0.000 1.181 70 A CA 1.382 53.423 52.037 0.006 0.000 0.620 70 A CB -0.292 18.709 19.000 0.003 0.000 0.819 70 A HN 0.003 nan 8.150 nan 0.000 0.442 71 D N 0.267 120.672 120.400 0.008 0.000 2.104 71 D HA -0.158 4.482 4.640 0.000 0.000 0.194 71 D C 1.868 178.182 176.300 0.024 0.000 0.994 71 D CA 1.345 55.351 54.000 0.011 0.000 0.830 71 D CB -0.370 40.436 40.800 0.011 0.000 0.959 71 D HN 0.512 nan 8.370 nan 0.000 0.452 72 I N 1.142 121.727 120.570 0.026 0.000 2.163 72 I HA -0.300 3.870 4.170 0.000 0.000 0.243 72 I C 2.508 178.649 176.117 0.039 0.000 1.085 72 I CA 1.182 62.502 61.300 0.034 0.000 1.347 72 I CB -0.241 37.772 38.000 0.022 0.000 1.044 72 I HN -0.064 nan 8.210 nan 0.000 0.408 73 A N 1.004 123.840 122.820 0.028 0.000 1.877 73 A HA -0.226 4.094 4.320 0.000 0.000 0.216 73 A C 2.061 179.669 177.584 0.040 0.000 1.186 73 A CA 2.043 54.098 52.037 0.030 0.000 0.620 73 A CB -0.700 18.312 19.000 0.020 0.000 0.822 73 A HN 0.423 nan 8.150 nan 0.000 0.443 74 N N 0.220 118.940 118.700 0.033 0.000 2.084 74 N HA -0.107 4.633 4.740 0.000 0.000 0.190 74 N C 1.661 177.209 175.510 0.063 0.000 1.030 74 N CA 1.484 54.553 53.050 0.032 0.000 0.849 74 N CB -0.593 37.897 38.487 0.004 0.000 1.012 74 N HN 0.501 nan 8.380 nan 0.000 0.423 75 L N 0.640 121.912 121.223 0.081 0.000 2.046 75 L HA -0.114 4.226 4.340 0.000 0.000 0.208 75 L C 2.402 179.411 176.870 0.233 0.000 1.077 75 L CA 1.209 56.144 54.840 0.157 0.000 0.747 75 L CB -0.461 41.706 42.059 0.179 0.000 0.896 75 L HN 0.125 nan 8.230 nan 0.000 0.432 76 A N -0.087 122.827 122.820 0.158 0.000 1.873 76 A HA -0.146 4.174 4.320 0.000 0.000 0.215 76 A C 2.544 180.197 177.584 0.114 0.000 1.186 76 A CA 1.636 53.756 52.037 0.138 0.000 0.616 76 A CB -0.767 18.278 19.000 0.075 0.000 0.823 76 A HN 0.383 nan 8.150 nan 0.000 0.442 77 A N -1.207 121.667 122.820 0.090 0.000 1.908 77 A HA -0.138 4.182 4.320 0.000 0.000 0.218 77 A C 2.163 179.791 177.584 0.073 0.000 1.181 77 A CA 1.850 53.928 52.037 0.069 0.000 0.627 77 A CB -0.887 18.148 19.000 0.059 0.000 0.818 77 A HN 0.787 nan 8.150 nan 0.000 0.445 78 Y N -0.816 119.452 120.300 -0.052 0.000 2.089 78 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 78 Y C 2.191 178.012 175.900 -0.131 0.000 1.139 78 Y CA 1.856 59.872 58.100 -0.140 0.000 1.123 78 Y CB -0.887 37.407 38.460 -0.276 0.000 0.980 78 Y HN 0.347 nan 8.280 nan 0.000 0.493 79 Y N 0.138 120.260 120.300 -0.297 0.000 2.224 79 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 79 Y C 2.735 178.496 175.900 -0.231 0.000 1.146 79 Y CA 1.347 59.221 58.100 -0.377 0.000 1.182 79 Y CB -1.169 37.191 38.460 -0.167 0.000 0.983 79 Y HN 0.279 nan 8.280 nan 0.000 0.524 80 A N -0.434 122.399 122.820 0.022 0.000 1.972 80 A HA -0.200 4.120 4.320 0.000 0.000 0.219 80 A C 2.417 179.983 177.584 -0.030 0.000 1.169 80 A CA 1.917 53.962 52.037 0.014 0.000 0.635 80 A CB -1.023 17.998 19.000 0.036 0.000 0.810 80 A HN 0.482 nan 8.150 nan 0.000 0.446 81 S N 0.103 115.758 115.700 -0.075 0.000 2.453 81 S HA -0.034 4.436 4.470 0.000 0.000 0.231 81 S C 0.718 175.260 174.600 -0.096 0.000 1.005 81 S CA 0.069 58.227 58.200 -0.070 0.000 0.949 81 S CB -0.531 62.641 63.200 -0.047 0.000 0.774 81 S HN 0.483 nan 8.310 nan 0.000 0.510 82 N N 3.614 122.215 118.700 -0.164 0.000 2.482 82 N HA 0.308 5.048 4.740 0.000 0.000 0.260 82 N C -2.731 172.747 175.510 -0.052 0.000 1.236 82 N CA -1.426 51.547 53.050 -0.128 0.000 0.938 82 N CB 0.170 38.557 38.487 -0.166 0.000 1.128 82 N HN 0.301 nan 8.380 nan 0.000 0.448 83 P HA 0.078 nan 4.420 nan 0.000 0.276 83 P C -0.126 177.172 177.300 -0.005 0.000 1.230 83 P CA -0.154 62.939 63.100 -0.011 0.000 0.776 83 P CB 0.728 32.425 31.700 -0.003 0.000 0.888 84 A N 3.916 126.735 122.820 -0.002 0.000 1.969 84 A HA -0.052 4.268 4.320 0.000 0.000 0.218 84 A C 2.130 179.719 177.584 0.008 0.000 1.169 84 A CA 1.785 53.824 52.037 0.003 0.000 0.635 84 A CB -1.238 17.763 19.000 0.001 0.000 0.810 84 A HN 0.561 nan 8.150 nan 0.000 0.445 85 A N -1.237 121.587 122.820 0.007 0.000 2.119 85 A HA 0.467 4.787 4.320 0.000 0.000 0.217 85 A C 1.377 178.969 177.584 0.014 0.000 1.153 85 A CA 1.390 53.433 52.037 0.009 0.000 0.692 85 A CB -1.002 18.002 19.000 0.007 0.000 0.799 85 A HN 2.237 nan 8.150 nan 0.000 0.458 86 A N 0.000 122.828 122.820 0.014 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.049 52.037 0.019 0.000 0.836 86 A CB 0.000 19.018 19.000 0.030 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486