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 3mxz_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMATIRNLKI KTSTCKRIVK ELHSYEKEVE REAAKTADMK DKGADPYDLK DATA SEQUENCE QQENVLGESR MMIPDCHKRL ESALADLKST LAELEETXEK EGPEIEDAKK DATA SEQUENCE TVADVEKQ 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.328 175.328 0.000 0.000 0.993 0 H CA 0.000 56.048 56.048 0.000 0.000 1.023 0 H CB 0.000 nan 29.762 nan 0.000 1.292 1 M N 1.280 120.880 119.600 0.000 0.000 2.108 1 M HA 0.033 4.526 4.480 0.021 0.000 0.261 1 M C 2.507 178.807 176.300 0.000 0.000 1.066 1 M CA 3.716 59.016 55.300 0.000 0.000 1.107 1 M CB -0.693 31.908 32.600 0.000 0.000 1.356 1 M HN 1.073 nan 8.290 nan 0.000 0.406 2 A N -1.167 121.653 122.820 0.000 0.000 1.930 2 A HA -0.127 4.205 4.320 0.021 0.000 0.217 2 A C 2.160 179.744 177.584 0.000 0.000 1.175 2 A CA 2.143 54.180 52.037 0.000 0.000 0.627 2 A CB -1.360 17.640 19.000 0.000 0.000 0.815 2 A HN 0.604 nan 8.150 nan 0.000 0.443 3 T N 0.387 114.941 114.554 0.000 0.000 2.788 3 T HA -0.092 4.271 4.350 0.021 0.000 0.268 3 T C 1.750 176.450 174.700 0.001 0.000 1.044 3 T CA 1.532 63.633 62.100 0.000 0.000 1.139 3 T CB -0.403 68.466 68.868 0.000 0.000 0.867 3 T HN 0.448 nan 8.240 nan 0.000 0.454 4 I N 0.667 121.237 120.570 0.001 0.000 2.252 4 I HA -0.142 4.041 4.170 0.021 0.000 0.245 4 I C 2.770 178.888 176.117 0.001 0.000 1.102 4 I CA 1.211 62.511 61.300 0.001 0.000 1.385 4 I CB -0.306 37.694 38.000 0.001 0.000 1.064 4 I HN 0.109 nan 8.210 nan 0.000 0.414 5 R N 0.674 121.174 120.500 0.000 0.000 2.096 5 R HA -0.152 4.200 4.340 0.021 0.000 0.235 5 R C 2.029 178.330 176.300 0.000 0.000 1.127 5 R CA 1.741 57.841 56.100 0.000 0.000 0.968 5 R CB -0.602 29.698 30.300 0.000 0.000 0.861 5 R HN 0.511 nan 8.270 nan 0.000 0.440 6 N N 0.579 119.279 118.700 0.000 0.000 2.084 6 N HA -0.180 4.572 4.740 0.021 0.000 0.190 6 N C 1.779 177.289 175.510 0.001 0.000 1.030 6 N CA 0.712 53.762 53.050 0.001 0.000 0.849 6 N CB -0.089 38.398 38.487 0.001 0.000 1.012 6 N HN 0.034 nan 8.380 nan 0.000 0.423 7 L N 1.975 123.198 121.223 0.001 0.000 2.042 7 L HA -0.192 4.160 4.340 0.021 0.000 0.210 7 L C 1.837 178.707 176.870 0.001 0.000 1.076 7 L CA 1.757 56.597 54.840 0.001 0.000 0.749 7 L CB -0.250 41.809 42.059 0.001 0.000 0.893 7 L HN 0.035 nan 8.230 nan 0.000 0.432 8 K N -0.553 119.847 120.400 0.001 0.000 2.063 8 K HA -0.158 4.175 4.320 0.021 0.000 0.208 8 K C 2.057 178.658 176.600 0.000 0.000 1.048 8 K CA 1.949 58.236 56.287 0.000 0.000 0.928 8 K CB -0.323 32.177 32.500 0.000 0.000 0.713 8 K HN 0.379 nan 8.250 nan 0.000 0.442 9 I N 1.152 121.722 120.570 0.000 0.000 2.252 9 I HA -0.276 3.906 4.170 0.021 0.000 0.245 9 I C 2.073 178.190 176.117 -0.000 0.000 1.102 9 I CA 1.346 62.646 61.300 -0.000 0.000 1.385 9 I CB -0.157 37.843 38.000 0.000 0.000 1.064 9 I HN 0.100 nan 8.210 nan 0.000 0.414 10 K N 0.113 120.514 120.400 0.000 0.000 2.148 10 K HA -0.094 4.239 4.320 0.021 0.000 0.204 10 K C 2.101 178.701 176.600 -0.000 0.000 1.050 10 K CA 1.571 57.858 56.287 0.000 0.000 0.942 10 K CB -0.223 32.278 32.500 0.001 0.000 0.724 10 K HN 0.272 nan 8.250 nan 0.000 0.446 11 T N 0.807 115.361 114.554 0.000 0.000 2.708 11 T HA -0.162 4.200 4.350 0.021 0.000 0.266 11 T C 2.133 176.832 174.700 -0.001 0.000 1.037 11 T CA 1.785 63.885 62.100 -0.000 0.000 1.146 11 T CB -0.279 68.590 68.868 0.001 0.000 0.865 11 T HN 0.395 nan 8.240 nan 0.000 0.435 12 S N 1.195 116.894 115.700 -0.001 0.000 2.370 12 S HA -0.172 4.310 4.470 0.021 0.000 0.226 12 S C 2.149 176.746 174.600 -0.005 0.000 1.033 12 S CA 1.822 60.020 58.200 -0.003 0.000 1.011 12 S CB -1.177 62.021 63.200 -0.002 0.000 0.852 12 S HN 0.448 nan 8.310 nan 0.000 0.457 13 T N 1.627 116.179 114.554 -0.003 0.000 2.684 13 T HA -0.133 4.230 4.350 0.021 0.000 0.267 13 T C 2.061 176.758 174.700 -0.006 0.000 1.036 13 T CA 1.616 63.714 62.100 -0.003 0.000 1.148 13 T CB -1.033 67.835 68.868 -0.000 0.000 0.863 13 T HN 0.587 nan 8.240 nan 0.000 0.436 14 C N 1.317 120.614 119.300 -0.005 0.000 2.413 14 C HA -0.054 4.419 4.460 0.021 0.000 0.276 14 C C 2.748 177.728 174.990 -0.018 0.000 1.236 14 C CA 0.569 59.583 59.018 -0.008 0.000 1.735 14 C CB -0.817 26.921 27.740 -0.004 0.000 2.031 14 C HN 0.597 nan 8.230 nan 0.000 0.474 15 K N 0.327 120.719 120.400 -0.014 0.000 2.103 15 K HA -0.196 4.137 4.320 0.021 0.000 0.207 15 K C 2.321 178.902 176.600 -0.032 0.000 1.048 15 K CA 1.325 57.601 56.287 -0.019 0.000 0.930 15 K CB -0.291 32.205 32.500 -0.007 0.000 0.716 15 K HN 0.495 nan 8.250 nan 0.000 0.444 16 R N 1.369 121.855 120.500 -0.025 0.000 2.075 16 R HA -0.086 4.267 4.340 0.021 0.000 0.232 16 R C 2.130 178.405 176.300 -0.043 0.000 1.126 16 R CA 1.259 57.341 56.100 -0.030 0.000 0.963 16 R CB -0.196 30.092 30.300 -0.020 0.000 0.858 16 R HN 0.131 nan 8.270 nan 0.000 0.435 17 I N 0.680 121.230 120.570 -0.032 0.000 2.394 17 I HA -0.214 3.969 4.170 0.021 0.000 0.251 17 I C 2.213 178.288 176.117 -0.070 0.000 1.136 17 I CA 0.691 61.976 61.300 -0.025 0.000 1.425 17 I CB -0.070 37.931 38.000 0.001 0.000 1.079 17 I HN 0.035 nan 8.210 nan 0.000 0.425 18 V N 1.021 120.867 119.914 -0.113 0.000 2.343 18 V HA -0.288 3.845 4.120 0.021 0.000 0.247 18 V C 2.453 178.303 176.094 -0.407 0.000 1.051 18 V CA 1.829 63.967 62.300 -0.269 0.000 1.036 18 V CB -0.656 31.035 31.823 -0.220 0.000 0.654 18 V HN 0.394 nan 8.190 nan 0.000 0.451 19 K N -0.189 120.096 120.400 -0.193 0.000 2.057 19 K HA -0.201 4.132 4.320 0.021 0.000 0.207 19 K C 2.172 178.705 176.600 -0.111 0.000 1.049 19 K CA 1.748 57.970 56.287 -0.108 0.000 0.931 19 K CB -0.195 32.277 32.500 -0.046 0.000 0.714 19 K HN 0.567 nan 8.250 nan 0.000 0.440 20 E N 0.844 120.972 120.200 -0.119 0.000 2.077 20 E HA -0.216 4.146 4.350 0.021 0.000 0.193 20 E C 1.994 178.521 176.600 -0.122 0.000 0.989 20 E CA 0.974 57.272 56.400 -0.171 0.000 0.800 20 E CB -0.120 29.528 29.700 -0.087 0.000 0.746 20 E HN 0.103 nan 8.360 nan 0.000 0.452 21 L N 0.821 122.033 121.223 -0.019 0.000 2.012 21 L HA -0.222 4.131 4.340 0.021 0.000 0.210 21 L C 1.949 178.888 176.870 0.115 0.000 1.073 21 L CA 2.045 56.934 54.840 0.081 0.000 0.748 21 L CB -0.561 41.496 42.059 -0.004 0.000 0.891 21 L HN 0.188 nan 8.230 nan 0.000 0.431 22 H N -1.581 117.510 119.070 0.036 0.000 2.387 22 H HA -0.115 4.454 4.556 0.021 0.000 0.299 22 H C 2.252 177.573 175.328 -0.012 0.000 1.099 22 H CA 0.981 57.041 56.048 0.019 0.000 1.315 22 H CB 0.037 29.804 29.762 0.008 0.000 1.380 22 H HN 0.394 nan 8.280 nan 0.000 0.513 23 S N 0.108 115.828 115.700 0.033 0.000 2.368 23 S HA -0.159 4.324 4.470 0.021 0.000 0.224 23 S C 1.659 176.220 174.600 -0.064 0.000 1.029 23 S CA 1.021 59.176 58.200 -0.076 0.000 0.988 23 S CB -0.285 62.784 63.200 -0.217 0.000 0.838 23 S HN 0.375 nan 8.310 nan 0.000 0.462 24 Y N 2.046 122.355 120.300 0.014 0.000 2.181 24 Y HA -0.079 4.484 4.550 0.021 0.000 0.288 24 Y C 2.410 178.312 175.900 0.002 0.000 1.146 24 Y CA 0.735 58.831 58.100 -0.007 0.000 1.164 24 Y CB -0.618 37.820 38.460 -0.038 0.000 0.982 24 Y HN 0.350 nan 8.280 nan 0.000 0.515 25 E N -0.349 119.961 120.200 0.183 0.000 2.110 25 E HA -0.224 4.138 4.350 0.021 0.000 0.193 25 E C 2.072 178.719 176.600 0.078 0.000 0.988 25 E CA 1.218 57.690 56.400 0.120 0.000 0.804 25 E CB -0.080 29.703 29.700 0.138 0.000 0.745 25 E HN 0.099 nan 8.360 nan 0.000 0.458 26 K N 1.433 121.873 120.400 0.066 0.000 2.097 26 K HA -0.188 4.145 4.320 0.021 0.000 0.205 26 K C 1.873 178.494 176.600 0.034 0.000 1.050 26 K CA 1.370 57.678 56.287 0.034 0.000 0.938 26 K CB -0.053 32.459 32.500 0.020 0.000 0.718 26 K HN -0.060 nan 8.250 nan 0.000 0.442 27 E N -0.207 120.022 120.200 0.048 0.000 2.077 27 E HA -0.107 4.256 4.350 0.021 0.000 0.193 27 E C 1.752 178.379 176.600 0.045 0.000 0.989 27 E CA 1.372 57.801 56.400 0.048 0.000 0.800 27 E CB -0.288 29.456 29.700 0.074 0.000 0.746 27 E HN 0.072 nan 8.360 nan 0.000 0.452 28 V N 1.354 121.300 119.914 0.055 0.000 2.287 28 V HA -0.246 3.887 4.120 0.021 0.000 0.248 28 V C 2.518 178.627 176.094 0.025 0.000 1.053 28 V CA 2.236 64.558 62.300 0.036 0.000 1.027 28 V CB -0.621 31.223 31.823 0.035 0.000 0.646 28 V HN 0.394 nan 8.190 nan 0.000 0.447 29 E N 0.186 120.402 120.200 0.026 0.000 2.085 29 E HA -0.233 4.130 4.350 0.021 0.000 0.194 29 E C 2.469 179.076 176.600 0.013 0.000 0.994 29 E CA 1.454 57.864 56.400 0.017 0.000 0.801 29 E CB -0.075 29.634 29.700 0.015 0.000 0.743 29 E HN 0.523 nan 8.360 nan 0.000 0.453 30 R N 0.049 120.557 120.500 0.014 0.000 2.075 30 R HA -0.085 4.268 4.340 0.021 0.000 0.232 30 R C 2.256 178.562 176.300 0.010 0.000 1.126 30 R CA 1.105 57.211 56.100 0.011 0.000 0.963 30 R CB -0.053 30.253 30.300 0.011 0.000 0.858 30 R HN 0.126 nan 8.270 nan 0.000 0.435 31 E N 0.464 120.672 120.200 0.013 0.000 2.150 31 E HA -0.106 4.257 4.350 0.021 0.000 0.193 31 E C 1.895 178.498 176.600 0.006 0.000 0.985 31 E CA 1.106 57.512 56.400 0.009 0.000 0.814 31 E CB -0.101 29.605 29.700 0.010 0.000 0.752 31 E HN 0.310 nan 8.360 nan 0.000 0.466 32 A N 1.485 124.309 122.820 0.008 0.000 1.930 32 A HA 0.001 4.334 4.320 0.021 0.000 0.217 32 A C 2.409 179.996 177.584 0.005 0.000 1.175 32 A CA 1.721 53.761 52.037 0.006 0.000 0.627 32 A CB -0.444 18.560 19.000 0.007 0.000 0.815 32 A HN 0.252 nan 8.150 nan 0.000 0.443 33 A N -0.098 122.726 122.820 0.006 0.000 1.930 33 A HA -0.144 4.189 4.320 0.021 0.000 0.217 33 A C 2.116 179.702 177.584 0.005 0.000 1.175 33 A CA 1.933 53.973 52.037 0.005 0.000 0.627 33 A CB -0.427 18.576 19.000 0.005 0.000 0.815 33 A HN 0.554 nan 8.150 nan 0.000 0.443 34 K N -0.699 119.704 120.400 0.005 0.000 2.057 34 K HA -0.135 4.198 4.320 0.021 0.000 0.207 34 K C 1.986 178.588 176.600 0.004 0.000 1.049 34 K CA 1.853 58.143 56.287 0.005 0.000 0.931 34 K CB -0.354 32.149 32.500 0.005 0.000 0.714 34 K HN 0.433 nan 8.250 nan 0.000 0.440 35 T N 0.863 115.419 114.554 0.003 0.000 2.684 35 T HA -0.181 4.182 4.350 0.021 0.000 0.267 35 T C 1.893 176.595 174.700 0.003 0.000 1.036 35 T CA 1.506 63.607 62.100 0.001 0.000 1.148 35 T CB -0.409 68.458 68.868 -0.001 0.000 0.863 35 T HN 0.435 nan 8.240 nan 0.000 0.436 36 A N 1.742 124.564 122.820 0.004 0.000 1.908 36 A HA -0.176 4.157 4.320 0.021 0.000 0.218 36 A C 2.141 179.728 177.584 0.005 0.000 1.181 36 A CA 1.963 54.003 52.037 0.004 0.000 0.627 36 A CB -0.775 18.228 19.000 0.004 0.000 0.818 36 A HN 0.359 nan 8.150 nan 0.000 0.445 37 D N -0.646 119.758 120.400 0.005 0.000 2.117 37 D HA -0.106 4.547 4.640 0.021 0.000 0.197 37 D C 2.042 178.347 176.300 0.008 0.000 0.987 37 D CA 1.313 55.317 54.000 0.006 0.000 0.829 37 D CB -0.275 40.529 40.800 0.006 0.000 0.961 37 D HN 0.489 nan 8.370 nan 0.000 0.460 38 M N -0.048 119.556 119.600 0.008 0.000 2.175 38 M HA -0.110 4.383 4.480 0.021 0.000 0.264 38 M C 1.987 178.294 176.300 0.011 0.000 1.063 38 M CA 1.175 56.481 55.300 0.011 0.000 1.119 38 M CB -0.015 32.592 32.600 0.012 0.000 1.377 38 M HN -0.094 nan 8.290 nan 0.000 0.415 39 K N 0.663 121.068 120.400 0.008 0.000 2.001 39 K HA -0.177 4.156 4.320 0.021 0.000 0.208 39 K C 1.452 178.057 176.600 0.008 0.000 1.048 39 K CA 1.781 58.073 56.287 0.008 0.000 0.932 39 K CB -0.348 32.156 32.500 0.006 0.000 0.715 39 K HN 0.425 nan 8.250 nan 0.000 0.437 40 D N 0.481 120.885 120.400 0.007 0.000 2.348 40 D HA -0.141 4.512 4.640 0.021 0.000 0.216 40 D C 1.426 177.730 176.300 0.007 0.000 0.970 40 D CA 0.870 54.874 54.000 0.006 0.000 0.889 40 D CB 0.004 40.807 40.800 0.005 0.000 0.912 40 D HN 0.049 nan 8.370 nan 0.000 0.524 41 K N -0.019 120.386 120.400 0.008 0.000 2.404 41 K HA 0.166 4.498 4.320 0.021 0.000 0.194 41 K C 1.052 177.659 176.600 0.011 0.000 1.023 41 K CA 0.543 56.836 56.287 0.009 0.000 1.094 41 K CB -0.090 32.416 32.500 0.010 0.000 0.841 41 K HN 0.172 nan 8.250 nan 0.000 0.523 42 G N 0.720 109.527 108.800 0.011 0.000 2.198 42 G HA2 -0.300 3.673 3.960 0.021 0.000 0.257 42 G HA3 -0.300 3.673 3.960 0.021 0.000 0.257 42 G C 0.111 175.022 174.900 0.018 0.000 1.042 42 G CA 0.156 45.263 45.100 0.013 0.000 0.791 42 G HN 0.529 nan 8.290 nan 0.000 0.502 43 A N 0.090 122.922 122.820 0.020 0.000 2.520 43 A HA 0.480 4.813 4.320 0.021 0.000 0.235 43 A C 0.869 178.474 177.584 0.036 0.000 1.065 43 A CA 0.767 52.821 52.037 0.029 0.000 0.764 43 A CB 0.198 19.216 19.000 0.030 0.000 1.002 43 A HN 1.352 nan 8.150 nan 0.000 0.502 44 D N 1.432 121.862 120.400 0.049 0.000 2.360 44 D HA 0.296 4.949 4.640 0.021 0.000 0.242 44 D C -2.153 174.192 176.300 0.076 0.000 1.184 44 D CA -1.463 52.571 54.000 0.058 0.000 0.930 44 D CB 0.013 40.848 40.800 0.057 0.000 1.161 44 D HN 0.145 nan 8.370 nan 0.000 0.447 45 P HA -0.131 nan 4.420 nan 0.000 0.218 45 P C 1.056 178.412 177.300 0.094 0.000 1.148 45 P CA 1.073 64.213 63.100 0.068 0.000 0.822 45 P CB -0.197 31.538 31.700 0.060 0.000 0.784 46 Y N 0.909 121.210 120.300 0.001 0.000 2.133 46 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 46 Y C 1.922 177.823 175.900 0.001 0.000 1.134 46 Y CA 1.690 59.791 58.100 0.001 0.000 1.133 46 Y CB -0.701 37.760 38.460 0.001 0.000 0.987 46 Y HN -0.164 nan 8.280 nan 0.000 0.502 47 D N 0.451 120.992 120.400 0.236 0.000 2.117 47 D HA -0.198 4.455 4.640 0.021 0.000 0.197 47 D C 2.316 178.621 176.300 0.008 0.000 0.987 47 D CA 1.476 55.543 54.000 0.113 0.000 0.829 47 D CB -0.404 40.477 40.800 0.134 0.000 0.961 47 D HN 0.415 nan 8.370 nan 0.000 0.460 48 L N 0.329 121.563 121.223 0.018 0.000 2.046 48 L HA -0.204 4.149 4.340 0.021 0.000 0.208 48 L C 2.363 179.211 176.870 -0.036 0.000 1.077 48 L CA 1.048 55.886 54.840 -0.004 0.000 0.747 48 L CB -0.201 41.863 42.059 0.008 0.000 0.896 48 L HN -0.026 nan 8.230 nan 0.000 0.432 49 K N 0.335 120.698 120.400 -0.061 0.000 2.057 49 K HA -0.251 4.082 4.320 0.021 0.000 0.207 49 K C 2.088 178.613 176.600 -0.126 0.000 1.049 49 K CA 1.585 57.817 56.287 -0.091 0.000 0.931 49 K CB -0.280 32.153 32.500 -0.111 0.000 0.714 49 K HN 0.241 nan 8.250 nan 0.000 0.440 50 Q N -0.118 119.566 119.800 -0.192 0.000 2.096 50 Q HA -0.286 4.067 4.340 0.021 0.000 0.204 50 Q C 2.056 178.001 176.000 -0.092 0.000 0.982 50 Q CA 2.105 57.799 55.803 -0.181 0.000 0.850 50 Q CB -0.163 28.444 28.738 -0.217 0.000 0.901 50 Q HN 0.394 nan 8.270 nan 0.000 0.422 51 Q N 0.506 120.268 119.800 -0.063 0.000 2.187 51 Q HA -0.118 4.235 4.340 0.021 0.000 0.199 51 Q C 1.415 177.396 176.000 -0.031 0.000 0.957 51 Q CA 1.812 57.595 55.803 -0.034 0.000 0.857 51 Q CB 0.095 28.822 28.738 -0.017 0.000 0.929 51 Q HN 0.485 nan 8.270 nan 0.000 0.453 52 E N -0.278 119.900 120.200 -0.036 0.000 2.106 52 E HA -0.144 4.219 4.350 0.021 0.000 0.192 52 E C 1.657 178.237 176.600 -0.033 0.000 0.984 52 E CA 0.961 57.343 56.400 -0.029 0.000 0.806 52 E CB -0.024 29.659 29.700 -0.028 0.000 0.750 52 E HN 0.414 nan 8.360 nan 0.000 0.458 53 N N 0.389 119.062 118.700 -0.046 0.000 2.120 53 N HA -0.123 4.630 4.740 0.021 0.000 0.188 53 N C 1.921 177.411 175.510 -0.034 0.000 1.024 53 N CA 0.802 53.825 53.050 -0.044 0.000 0.852 53 N CB -0.370 38.081 38.487 -0.059 0.000 1.003 53 N HN 0.005 nan 8.380 nan 0.000 0.424 54 V N 1.491 121.386 119.914 -0.032 0.000 2.295 54 V HA -0.189 3.944 4.120 0.021 0.000 0.246 54 V C 2.386 178.472 176.094 -0.013 0.000 1.049 54 V CA 1.159 63.448 62.300 -0.020 0.000 1.024 54 V CB -0.612 31.201 31.823 -0.015 0.000 0.648 54 V HN 0.202 nan 8.190 nan 0.000 0.447 55 L N 1.447 122.662 121.223 -0.013 0.000 2.012 55 L HA -0.057 4.296 4.340 0.021 0.000 0.210 55 L C 2.356 179.218 176.870 -0.013 0.000 1.073 55 L CA 2.538 57.373 54.840 -0.008 0.000 0.748 55 L CB -1.405 40.650 42.059 -0.008 0.000 0.891 55 L HN 0.272 nan 8.230 nan 0.000 0.431 56 G N -1.203 107.586 108.800 -0.019 0.000 2.440 56 G HA2 -0.362 3.611 3.960 0.021 0.000 0.218 56 G HA3 -0.362 3.611 3.960 0.021 0.000 0.218 56 G C 1.500 176.383 174.900 -0.029 0.000 1.154 56 G CA 0.975 46.061 45.100 -0.023 0.000 0.767 56 G HN 0.494 nan 8.290 nan 0.000 0.552 57 E N 0.928 121.111 120.200 -0.028 0.000 2.107 57 E HA -0.040 4.323 4.350 0.021 0.000 0.191 57 E C 2.699 179.275 176.600 -0.039 0.000 0.982 57 E CA 1.334 57.713 56.400 -0.034 0.000 0.809 57 E CB -0.404 29.280 29.700 -0.026 0.000 0.756 57 E HN 0.300 nan 8.360 nan 0.000 0.459 58 S N 0.389 116.078 115.700 -0.019 0.000 2.370 58 S HA -0.156 4.327 4.470 0.021 0.000 0.226 58 S C 1.893 176.470 174.600 -0.037 0.000 1.033 58 S CA 1.369 59.566 58.200 -0.005 0.000 1.011 58 S CB -0.285 62.928 63.200 0.022 0.000 0.852 58 S HN 0.302 nan 8.310 nan 0.000 0.457 59 R N 0.352 120.830 120.500 -0.038 0.000 2.115 59 R HA 0.113 4.466 4.340 0.021 0.000 0.230 59 R C 1.896 178.142 176.300 -0.089 0.000 1.111 59 R CA 0.886 56.956 56.100 -0.050 0.000 0.976 59 R CB -0.240 30.043 30.300 -0.030 0.000 0.870 59 R HN 0.337 nan 8.270 nan 0.000 0.445 60 M N -0.065 119.480 119.600 -0.091 0.000 2.549 60 M HA -0.029 4.463 4.480 0.021 0.000 0.260 60 M C 1.680 177.872 176.300 -0.180 0.000 1.076 60 M CA 1.097 56.332 55.300 -0.108 0.000 1.090 60 M CB -0.304 32.247 32.600 -0.081 0.000 1.418 60 M HN 0.117 nan 8.290 nan 0.000 0.486 61 M N -0.864 118.581 119.600 -0.259 0.000 2.319 61 M HA -0.029 4.463 4.480 0.021 0.000 0.265 61 M C 2.085 178.065 176.300 -0.533 0.000 1.068 61 M CA 1.118 56.115 55.300 -0.504 0.000 1.118 61 M CB -0.965 31.151 32.600 -0.806 0.000 1.395 61 M HN 0.225 nan 8.290 nan 0.000 0.435 62 I N 0.300 120.654 120.570 -0.359 0.000 2.193 62 I HA -0.174 4.009 4.170 0.021 0.000 0.240 62 I C -0.488 175.357 176.117 -0.455 0.000 1.084 62 I CA 1.309 62.374 61.300 -0.391 0.000 1.365 62 I CB -1.728 36.101 38.000 -0.285 0.000 1.064 62 I HN 0.134 nan 8.210 nan 0.000 0.410 63 P HA -0.175 nan 4.420 nan 0.000 0.215 63 P C 1.068 178.324 177.300 -0.073 0.000 1.153 63 P CA 1.502 64.550 63.100 -0.088 0.000 0.853 63 P CB -0.007 31.680 31.700 -0.022 0.000 0.788 64 D N -1.402 118.923 120.400 -0.124 0.000 2.117 64 D HA -0.161 4.492 4.640 0.021 0.000 0.197 64 D C 1.933 178.185 176.300 -0.081 0.000 0.987 64 D CA 0.825 54.769 54.000 -0.094 0.000 0.829 64 D CB -0.948 39.777 40.800 -0.126 0.000 0.961 64 D HN 0.032 nan 8.370 nan 0.000 0.460 65 C N -0.288 118.920 119.300 -0.153 0.000 2.429 65 C HA -0.100 4.373 4.460 0.021 0.000 0.277 65 C C 2.516 177.516 174.990 0.017 0.000 1.262 65 C CA 1.122 60.099 59.018 -0.068 0.000 1.733 65 C CB -1.425 26.273 27.740 -0.070 0.000 2.010 65 C HN 0.441 nan 8.230 nan 0.000 0.483 66 H N 0.101 119.165 119.070 -0.010 0.000 2.352 66 H HA -0.175 4.394 4.556 0.021 0.000 0.299 66 H C 2.377 177.701 175.328 -0.007 0.000 1.097 66 H CA 1.870 57.916 56.048 -0.004 0.000 1.311 66 H CB -0.081 29.678 29.762 -0.005 0.000 1.377 66 H HN 0.514 nan 8.280 nan 0.000 0.504 67 K N 1.308 121.779 120.400 0.118 0.000 2.032 67 K HA -0.173 4.159 4.320 0.021 0.000 0.209 67 K C 2.177 178.802 176.600 0.042 0.000 1.048 67 K CA 1.325 57.647 56.287 0.059 0.000 0.927 67 K CB 0.039 32.557 32.500 0.030 0.000 0.712 67 K HN 0.237 nan 8.250 nan 0.000 0.441 68 R N 0.331 120.853 120.500 0.037 0.000 2.096 68 R HA -0.136 4.217 4.340 0.021 0.000 0.235 68 R C 2.415 178.735 176.300 0.034 0.000 1.127 68 R CA 1.193 57.311 56.100 0.030 0.000 0.968 68 R CB -0.404 29.914 30.300 0.029 0.000 0.861 68 R HN 0.202 nan 8.270 nan 0.000 0.440 69 L N 1.684 122.938 121.223 0.051 0.000 2.046 69 L HA -0.140 4.212 4.340 0.021 0.000 0.208 69 L C 1.692 178.580 176.870 0.029 0.000 1.077 69 L CA 1.814 56.680 54.840 0.044 0.000 0.747 69 L CB -0.313 41.789 42.059 0.072 0.000 0.896 69 L HN 0.103 nan 8.230 nan 0.000 0.432 70 E N -1.086 119.133 120.200 0.033 0.000 2.110 70 E HA -0.173 4.190 4.350 0.021 0.000 0.193 70 E C 2.152 178.758 176.600 0.011 0.000 0.988 70 E CA 1.329 57.737 56.400 0.014 0.000 0.804 70 E CB -0.115 29.592 29.700 0.012 0.000 0.745 70 E HN 0.469 nan 8.360 nan 0.000 0.458 71 S N 0.554 116.263 115.700 0.014 0.000 2.368 71 S HA -0.146 4.337 4.470 0.021 0.000 0.225 71 S C 2.092 176.697 174.600 0.008 0.000 1.030 71 S CA 0.976 59.182 58.200 0.010 0.000 0.999 71 S CB -0.137 63.070 63.200 0.011 0.000 0.844 71 S HN 0.388 nan 8.310 nan 0.000 0.459 72 A N 1.134 123.960 122.820 0.010 0.000 1.930 72 A HA 0.008 4.341 4.320 0.021 0.000 0.217 72 A C 2.089 179.675 177.584 0.004 0.000 1.175 72 A CA 1.145 53.186 52.037 0.007 0.000 0.627 72 A CB -0.625 18.380 19.000 0.007 0.000 0.815 72 A HN 0.421 nan 8.150 nan 0.000 0.443 73 L N -0.213 121.012 121.223 0.004 0.000 2.083 73 L HA -0.051 4.301 4.340 0.021 0.000 0.209 73 L C 2.610 179.480 176.870 0.001 0.000 1.083 73 L CA 2.124 56.965 54.840 0.002 0.000 0.752 73 L CB -0.653 41.406 42.059 0.000 0.000 0.899 73 L HN 0.325 nan 8.230 nan 0.000 0.433 74 A N -1.036 121.785 122.820 0.001 0.000 1.930 74 A HA -0.231 4.102 4.320 0.021 0.000 0.217 74 A C 2.090 179.675 177.584 0.001 0.000 1.175 74 A CA 1.728 53.766 52.037 0.001 0.000 0.627 74 A CB -0.849 18.151 19.000 0.001 0.000 0.815 74 A HN 0.529 nan 8.150 nan 0.000 0.443 75 D N -0.454 119.947 120.400 0.002 0.000 2.097 75 D HA -0.135 4.518 4.640 0.021 0.000 0.195 75 D C 1.828 178.129 176.300 0.001 0.000 0.989 75 D CA 1.295 55.296 54.000 0.002 0.000 0.827 75 D CB -0.251 40.550 40.800 0.002 0.000 0.966 75 D HN 0.248 nan 8.370 nan 0.000 0.456 76 L N 1.029 122.253 121.223 0.001 0.000 2.017 76 L HA -0.108 4.245 4.340 0.021 0.000 0.208 76 L C 2.057 178.927 176.870 0.001 0.000 1.073 76 L CA 1.837 56.678 54.840 0.001 0.000 0.745 76 L CB -0.457 41.602 42.059 0.001 0.000 0.894 76 L HN -0.094 nan 8.230 nan 0.000 0.432 77 K N -1.076 119.324 120.400 0.000 0.000 2.097 77 K HA -0.158 4.175 4.320 0.021 0.000 0.206 77 K C 2.344 178.944 176.600 -0.000 0.000 1.049 77 K CA 1.418 57.705 56.287 -0.000 0.000 0.933 77 K CB -0.339 32.161 32.500 -0.001 0.000 0.717 77 K HN 0.435 nan 8.250 nan 0.000 0.442 78 S N 0.322 116.022 115.700 0.000 0.000 2.370 78 S HA -0.158 4.324 4.470 0.021 0.000 0.226 78 S C 1.872 176.472 174.600 0.000 0.000 1.033 78 S CA 2.011 60.211 58.200 0.000 0.000 1.011 78 S CB -0.353 62.847 63.200 0.000 0.000 0.852 78 S HN 0.286 nan 8.310 nan 0.000 0.457 79 T N 2.779 117.334 114.554 0.000 0.000 2.777 79 T HA 0.045 4.408 4.350 0.021 0.000 0.266 79 T C 1.790 176.490 174.700 0.000 0.000 1.040 79 T CA 1.412 63.513 62.100 0.000 0.000 1.141 79 T CB -0.455 68.413 68.868 0.001 0.000 0.868 79 T HN 0.309 nan 8.240 nan 0.000 0.444 80 L N 0.831 122.054 121.223 0.000 0.000 2.012 80 L HA -0.140 4.212 4.340 0.021 0.000 0.210 80 L C 3.068 179.938 176.870 0.000 0.000 1.073 80 L CA 1.341 56.181 54.840 0.000 0.000 0.748 80 L CB -0.690 41.370 42.059 0.001 0.000 0.891 80 L HN 0.263 nan 8.230 nan 0.000 0.431 81 A N -0.506 122.314 122.820 0.000 0.000 1.940 81 A HA -0.277 4.056 4.320 0.021 0.000 0.219 81 A C 2.253 179.837 177.584 0.000 0.000 1.176 81 A CA 1.973 54.010 52.037 -0.000 0.000 0.631 81 A CB -0.512 18.488 19.000 -0.000 0.000 0.814 81 A HN 0.507 nan 8.150 nan 0.000 0.446 82 E N -0.327 119.873 120.200 0.000 0.000 2.106 82 E HA -0.116 4.247 4.350 0.021 0.000 0.192 82 E C 1.845 178.445 176.600 0.000 0.000 0.984 82 E CA 0.892 57.292 56.400 0.000 0.000 0.806 82 E CB -0.154 29.546 29.700 0.000 0.000 0.750 82 E HN 0.647 nan 8.360 nan 0.000 0.458 83 L N 0.382 121.606 121.223 0.000 0.000 2.156 83 L HA -0.086 4.267 4.340 0.021 0.000 0.208 83 L C 2.824 179.695 176.870 0.000 0.000 1.095 83 L CA 1.341 56.182 54.840 0.000 0.000 0.770 83 L CB -0.482 41.578 42.059 0.000 0.000 0.914 83 L HN 0.226 nan 8.230 nan 0.000 0.439 84 E N 0.582 120.782 120.200 0.000 0.000 2.268 84 E HA -0.176 4.187 4.350 0.021 0.000 0.195 84 E C 2.090 178.690 176.600 0.000 0.000 0.995 84 E CA 1.225 57.625 56.400 0.000 0.000 0.836 84 E CB -0.917 28.783 29.700 0.000 0.000 0.763 84 E HN 0.667 nan 8.360 nan 0.000 0.491 85 E N 0.810 121.010 120.200 0.000 0.000 2.204 85 E HA -0.044 4.319 4.350 0.021 0.000 0.195 85 E C 1.926 178.526 176.600 0.000 0.000 0.990 85 E CA 1.304 57.704 56.400 0.000 0.000 0.821 85 E CB -1.050 28.649 29.700 0.000 0.000 0.750 85 E HN 0.792 nan 8.360 nan 0.000 0.477 89 K N 0.419 120.819 120.400 0.001 0.000 2.489 89 K HA 0.631 4.963 4.320 0.021 0.000 0.278 89 K C 0.462 177.063 176.600 0.001 0.000 1.000 89 K CA 0.488 56.775 56.287 0.001 0.000 1.012 89 K CB -0.474 32.026 32.500 0.001 0.000 0.903 89 K HN 1.447 nan 8.250 nan 0.000 0.485 90 E N 1.254 121.454 120.200 0.001 0.000 2.180 90 E HA 0.499 4.862 4.350 0.021 0.000 0.283 90 E C 0.660 177.261 176.600 0.001 0.000 1.061 90 E CA -0.098 56.302 56.400 0.001 0.000 0.861 90 E CB 0.808 30.509 29.700 0.001 0.000 1.056 90 E HN 1.115 nan 8.360 nan 0.000 0.407 91 G N 1.368 110.169 108.800 0.001 0.000 2.971 91 G HA2 0.542 4.515 3.960 0.021 0.000 0.235 91 G HA3 0.542 4.515 3.960 0.021 0.000 0.235 91 G C -1.661 173.240 174.900 0.001 0.000 1.351 91 G CA -0.534 44.566 45.100 0.001 0.000 1.039 91 G HN 0.394 nan 8.290 nan 0.000 0.563 92 P HA -0.042 nan 4.420 nan 0.000 0.218 92 P C 1.465 178.766 177.300 0.002 0.000 1.148 92 P CA 1.031 64.132 63.100 0.002 0.000 0.822 92 P CB 0.318 32.019 31.700 0.002 0.000 0.784 93 E N -0.628 119.573 120.200 0.002 0.000 2.076 93 E HA -0.041 4.322 4.350 0.021 0.000 0.190 93 E C 2.194 178.795 176.600 0.002 0.000 0.979 93 E CA 0.782 57.183 56.400 0.002 0.000 0.807 93 E CB -0.858 28.842 29.700 0.001 0.000 0.761 93 E HN 0.333 nan 8.360 nan 0.000 0.454 94 I N 1.417 121.988 120.570 0.002 0.000 2.252 94 I HA -0.225 3.958 4.170 0.021 0.000 0.245 94 I C 2.656 178.774 176.117 0.002 0.000 1.102 94 I CA 1.054 62.355 61.300 0.002 0.000 1.385 94 I CB -0.161 37.840 38.000 0.001 0.000 1.064 94 I HN 0.134 nan 8.210 nan 0.000 0.414 95 E N 1.098 121.299 120.200 0.002 0.000 2.070 95 E HA -0.340 4.022 4.350 0.021 0.000 0.197 95 E C 1.779 178.381 176.600 0.003 0.000 1.004 95 E CA 2.104 58.506 56.400 0.003 0.000 0.805 95 E CB -0.068 29.633 29.700 0.003 0.000 0.744 95 E HN 0.373 nan 8.360 nan 0.000 0.451 96 D N -0.212 120.190 120.400 0.003 0.000 2.117 96 D HA -0.106 4.547 4.640 0.021 0.000 0.197 96 D C 1.840 178.142 176.300 0.004 0.000 0.987 96 D CA 1.642 55.644 54.000 0.004 0.000 0.829 96 D CB -0.245 40.557 40.800 0.003 0.000 0.961 96 D HN 0.292 nan 8.370 nan 0.000 0.460 97 A N 0.503 123.325 122.820 0.003 0.000 1.902 97 A HA -0.192 4.141 4.320 0.021 0.000 0.217 97 A C 2.171 179.757 177.584 0.003 0.000 1.181 97 A CA 1.632 53.671 52.037 0.003 0.000 0.623 97 A CB -0.459 18.542 19.000 0.002 0.000 0.818 97 A HN 0.211 nan 8.150 nan 0.000 0.443 98 K N -0.378 120.024 120.400 0.003 0.000 2.097 98 K HA -0.113 4.220 4.320 0.021 0.000 0.205 98 K C 2.545 179.148 176.600 0.005 0.000 1.050 98 K CA 1.626 57.915 56.287 0.003 0.000 0.938 98 K CB -0.249 32.252 32.500 0.003 0.000 0.718 98 K HN 0.469 nan 8.250 nan 0.000 0.442 99 K N 0.884 121.287 120.400 0.006 0.000 2.057 99 K HA -0.125 4.207 4.320 0.021 0.000 0.207 99 K C 2.109 178.715 176.600 0.010 0.000 1.049 99 K CA 2.166 58.458 56.287 0.008 0.000 0.931 99 K CB -1.432 31.073 32.500 0.008 0.000 0.714 99 K HN 0.174 nan 8.250 nan 0.000 0.440 100 T N 0.542 115.100 114.554 0.008 0.000 2.777 100 T HA -0.076 4.286 4.350 0.021 0.000 0.266 100 T C 2.123 176.828 174.700 0.007 0.000 1.040 100 T CA 1.252 63.357 62.100 0.008 0.000 1.141 100 T CB -0.218 68.653 68.868 0.005 0.000 0.868 100 T HN 0.193 nan 8.240 nan 0.000 0.444 101 V N 1.831 121.748 119.914 0.005 0.000 2.287 101 V HA -0.229 3.904 4.120 0.021 0.000 0.248 101 V C 2.878 178.975 176.094 0.005 0.000 1.053 101 V CA 1.876 64.178 62.300 0.004 0.000 1.027 101 V CB -1.179 30.645 31.823 0.002 0.000 0.646 101 V HN 0.539 nan 8.190 nan 0.000 0.447 102 A N -0.237 122.588 122.820 0.007 0.000 1.902 102 A HA -0.298 4.035 4.320 0.021 0.000 0.217 102 A C 2.054 179.646 177.584 0.014 0.000 1.181 102 A CA 2.230 54.272 52.037 0.009 0.000 0.623 102 A CB -0.699 18.306 19.000 0.009 0.000 0.818 102 A HN 0.593 nan 8.150 nan 0.000 0.443 103 D N -0.700 119.712 120.400 0.019 0.000 2.117 103 D HA -0.105 4.548 4.640 0.021 0.000 0.198 103 D C 1.829 178.148 176.300 0.032 0.000 0.982 103 D CA 1.402 55.421 54.000 0.032 0.000 0.828 103 D CB -0.064 40.758 40.800 0.037 0.000 0.967 103 D HN 0.129 nan 8.370 nan 0.000 0.464 104 V N 0.661 120.585 119.914 0.017 0.000 2.343 104 V HA -0.202 3.931 4.120 0.021 0.000 0.247 104 V C 2.146 178.244 176.094 0.006 0.000 1.051 104 V CA 1.862 64.168 62.300 0.010 0.000 1.036 104 V CB -0.505 31.319 31.823 0.002 0.000 0.654 104 V HN 0.280 nan 8.190 nan 0.000 0.451 105 E N 0.247 120.449 120.200 0.003 0.000 2.268 105 E HA -0.162 4.201 4.350 0.021 0.000 0.195 105 E C 2.314 178.911 176.600 -0.004 0.000 0.995 105 E CA 1.236 57.633 56.400 -0.007 0.000 0.836 105 E CB -0.196 29.500 29.700 -0.005 0.000 0.763 105 E HN 0.705 nan 8.360 nan 0.000 0.491 106 K N 1.105 121.512 120.400 0.012 0.000 2.432 106 K HA -0.042 4.291 4.320 0.021 0.000 0.196 106 K C 1.217 177.836 176.600 0.032 0.000 1.038 106 K CA 0.747 57.047 56.287 0.021 0.000 0.986 106 K CB -0.180 32.340 32.500 0.034 0.000 0.782 106 K HN -0.000 nan 8.250 nan 0.000 0.485 107 Q N 0.000 119.820 119.800 0.033 0.000 2.315 107 Q HA 0.000 4.353 4.340 0.021 0.000 0.214 107 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 107 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 107 Q HN 0.000 nan 8.270 nan 0.000 0.481