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 1mg4_1_A DATA FIRST_RESID 54 DATA SEQUENCE KKAKKVRFYR NGDRYFKGIV YAISPDRFRS FEALLADLTR TLSDNVNLPQ DATA SEQUENCE GVRTIYTIDG LKKISSLDQL VEGESYVCGS IEPFKKLEYT KNVNPNWSVN DATA SEQUENCE V 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 54 K HA 0.000 nan 4.320 nan 0.000 0.191 54 K C 0.000 176.615 176.600 0.024 0.000 0.988 54 K CA 0.000 56.300 56.287 0.022 0.000 0.838 54 K CB 0.000 32.509 32.500 0.015 0.000 1.064 55 K N 1.045 121.461 120.400 0.028 0.000 2.393 55 K HA 0.296 4.518 4.320 -0.163 0.000 0.193 55 K C 0.355 176.981 176.600 0.044 0.000 1.026 55 K CA 0.319 56.624 56.287 0.031 0.000 1.064 55 K CB 1.137 33.653 32.500 0.025 0.000 0.833 55 K HN 0.127 nan 8.250 nan 0.000 0.521 56 A N 2.054 124.907 122.820 0.055 0.000 2.286 56 A HA 0.196 4.419 4.320 -0.163 0.000 0.286 56 A C -0.420 177.217 177.584 0.089 0.000 1.097 56 A CA -0.446 51.637 52.037 0.077 0.000 0.821 56 A CB 0.434 19.487 19.000 0.089 0.000 1.076 56 A HN 0.106 nan 8.150 nan 0.000 0.490 57 K N 1.789 122.253 120.400 0.107 0.000 2.285 57 K HA 0.188 4.411 4.320 -0.163 0.000 0.286 57 K C -0.746 175.949 176.600 0.159 0.000 1.072 57 K CA -0.304 56.052 56.287 0.115 0.000 0.913 57 K CB 0.353 32.917 32.500 0.106 0.000 1.067 57 K HN 0.503 nan 8.250 nan 0.000 0.479 58 K N 3.911 124.418 120.400 0.178 0.000 2.185 58 K HA 0.271 4.494 4.320 -0.163 0.000 0.269 58 K C -0.259 176.554 176.600 0.354 0.000 0.987 58 K CA -0.645 55.806 56.287 0.274 0.000 0.865 58 K CB 1.688 34.376 32.500 0.314 0.000 1.090 58 K HN 0.551 nan 8.250 nan 0.000 0.450 59 V N -0.207 119.879 119.914 0.287 0.000 3.141 59 V HA 0.646 4.668 4.120 -0.163 0.000 0.312 59 V C -0.748 175.249 176.094 -0.162 0.000 1.157 59 V CA -1.306 61.102 62.300 0.179 0.000 1.041 59 V CB 2.326 34.144 31.823 -0.009 0.000 1.071 59 V HN 0.787 nan 8.190 nan 0.000 0.441 60 R N 1.213 121.480 120.500 -0.388 0.000 2.439 60 R HA 0.640 4.883 4.340 -0.163 0.000 0.310 60 R C -1.984 174.037 176.300 -0.466 0.000 0.955 60 R CA -0.519 55.200 56.100 -0.635 0.000 0.853 60 R CB 1.395 31.026 30.300 -1.115 0.000 1.171 60 R HN 0.724 nan 8.270 nan 0.000 0.449 61 F N 3.843 123.682 119.950 -0.185 0.000 2.420 61 F HA 0.410 4.837 4.527 -0.166 0.000 0.342 61 F C -0.309 175.383 175.800 -0.181 0.000 1.113 61 F CA -0.271 57.675 58.000 -0.089 0.000 1.059 61 F CB 0.896 39.798 39.000 -0.163 0.000 1.128 61 F HN 0.409 nan 8.300 nan 0.000 0.475 62 Y N 1.189 121.601 120.300 0.186 0.000 2.631 62 Y HA 0.661 5.117 4.550 -0.155 0.000 0.328 62 Y C 0.066 176.080 175.900 0.190 0.000 1.118 62 Y CA -1.240 56.964 58.100 0.173 0.000 1.206 62 Y CB 1.326 39.742 38.460 -0.073 0.000 1.337 62 Y HN 0.292 nan 8.280 nan 0.000 0.515 63 R N 1.129 121.885 120.500 0.427 0.000 2.387 63 R HA 0.234 4.476 4.340 -0.163 0.000 0.314 63 R C -0.976 175.456 176.300 0.219 0.000 0.958 63 R CA -1.033 55.213 56.100 0.244 0.000 0.846 63 R CB 1.084 31.491 30.300 0.178 0.000 1.147 63 R HN 0.565 nan 8.270 nan 0.000 0.447 64 N N 1.097 119.873 118.700 0.127 0.000 2.359 64 N HA -0.042 4.601 4.740 -0.163 0.000 0.261 64 N C 1.042 176.619 175.510 0.112 0.000 1.267 64 N CA 1.935 55.037 53.050 0.087 0.000 0.864 64 N CB 0.513 39.048 38.487 0.081 0.000 1.063 64 N HN 0.808 nan 8.380 nan 0.000 0.474 65 G N 2.526 111.400 108.800 0.124 0.000 2.184 65 G HA2 -0.276 3.586 3.960 -0.163 0.000 0.264 65 G HA3 -0.276 3.586 3.960 -0.163 0.000 0.264 65 G C -0.186 174.739 174.900 0.042 0.000 0.975 65 G CA 0.375 45.487 45.100 0.019 0.000 0.642 65 G HN 0.793 nan 8.290 nan 0.000 0.536 66 D N -0.045 120.449 120.400 0.156 0.000 2.396 66 D HA 0.437 4.979 4.640 -0.163 0.000 0.225 66 D C 1.558 177.916 176.300 0.098 0.000 1.121 66 D CA -0.688 53.407 54.000 0.159 0.000 0.853 66 D CB 0.382 41.334 40.800 0.255 0.000 1.043 66 D HN 0.359 nan 8.370 nan 0.000 0.500 67 R N 2.720 123.145 120.500 -0.125 0.000 2.275 67 R HA -0.021 4.221 4.340 -0.163 0.000 0.199 67 R C 0.655 176.750 176.300 -0.342 0.000 0.989 67 R CA 0.722 56.618 56.100 -0.341 0.000 1.016 67 R CB 0.335 30.289 30.300 -0.576 0.000 0.918 67 R HN 0.503 nan 8.270 nan 0.000 0.473 68 Y N -1.254 119.114 120.300 0.114 0.000 2.500 68 Y HA 0.112 4.599 4.550 -0.105 0.000 0.284 68 Y C 0.588 176.601 175.900 0.189 0.000 1.118 68 Y CA -0.797 57.377 58.100 0.122 0.000 1.241 68 Y CB 0.012 38.535 38.460 0.105 0.000 1.171 68 Y HN -0.126 nan 8.280 nan 0.000 0.540 69 F N 2.577 122.668 119.950 0.236 0.000 2.504 69 F HA 0.230 4.656 4.527 -0.169 0.000 0.369 69 F C 0.649 176.570 175.800 0.203 0.000 1.082 69 F CA -0.772 57.331 58.000 0.173 0.000 1.216 69 F CB 0.766 39.849 39.000 0.138 0.000 1.108 69 F HN -0.233 nan 8.300 nan 0.000 0.554 70 K N 4.761 124.850 120.400 -0.519 0.000 2.437 70 K HA 0.388 4.610 4.320 -0.163 0.000 0.205 70 K C 0.321 176.365 176.600 -0.927 0.000 1.026 70 K CA 0.403 56.478 56.287 -0.352 0.000 1.153 70 K CB -0.265 32.152 32.500 -0.139 0.000 0.863 70 K HN 0.907 nan 8.250 nan 0.000 0.502 71 G N 1.068 108.721 108.800 -1.912 0.000 2.629 71 G HA2 -0.168 3.695 3.960 -0.163 0.000 0.686 71 G HA3 -0.168 3.695 3.960 -0.163 0.000 0.686 71 G C -1.239 173.162 174.900 -0.832 0.000 1.232 71 G CA -0.787 43.338 45.100 -1.625 0.000 0.803 71 G HN 0.190 nan 8.290 nan 0.000 0.638 72 I N 0.431 120.814 120.570 -0.312 0.000 2.545 72 I HA 0.649 4.721 4.170 -0.163 0.000 0.292 72 I C 0.079 176.187 176.117 -0.015 0.000 1.040 72 I CA -1.274 60.028 61.300 0.002 0.000 1.068 72 I CB 1.943 40.146 38.000 0.339 0.000 1.251 72 I HN 0.538 nan 8.210 nan 0.000 0.424 73 V N 7.755 127.639 119.914 -0.049 0.000 2.461 73 V HA 0.252 4.275 4.120 -0.163 0.000 0.275 73 V C -0.735 175.497 176.094 0.230 0.000 1.047 73 V CA 0.001 62.297 62.300 -0.006 0.000 0.955 73 V CB 0.880 32.696 31.823 -0.012 0.000 0.988 73 V HN 0.524 nan 8.190 nan 0.000 0.471 74 Y N 2.254 122.617 120.300 0.105 0.000 2.377 74 Y HA 0.646 5.099 4.550 -0.162 0.000 0.339 74 Y C 0.441 176.461 175.900 0.200 0.000 1.011 74 Y CA -0.811 57.411 58.100 0.203 0.000 1.093 74 Y CB 1.881 40.522 38.460 0.301 0.000 1.201 74 Y HN 0.669 nan 8.280 nan 0.000 0.455 75 A N 5.546 128.541 122.820 0.291 0.000 2.252 75 A HA 0.548 4.771 4.320 -0.163 0.000 0.309 75 A C -0.867 176.927 177.584 0.349 0.000 1.285 75 A CA -0.539 51.650 52.037 0.253 0.000 0.900 75 A CB -0.117 18.976 19.000 0.156 0.000 1.157 75 A HN 0.566 nan 8.150 nan 0.000 0.536 76 I N 3.437 124.186 120.570 0.299 0.000 2.307 76 I HA 0.410 4.483 4.170 -0.163 0.000 0.289 76 I C 0.436 176.681 176.117 0.214 0.000 1.021 76 I CA 0.158 61.649 61.300 0.318 0.000 1.224 76 I CB 0.325 38.448 38.000 0.205 0.000 1.376 76 I HN 0.695 nan 8.210 nan 0.000 0.470 77 S N 6.292 122.115 115.700 0.205 0.000 2.579 77 S HA 0.614 4.986 4.470 -0.163 0.000 0.272 77 S C -2.491 172.171 174.600 0.103 0.000 1.141 77 S CA -1.180 57.092 58.200 0.120 0.000 0.843 77 S CB 2.472 65.718 63.200 0.077 0.000 1.122 77 S HN 0.219 nan 8.310 nan 0.000 0.468 78 P HA -0.110 nan 4.420 nan 0.000 0.216 78 P C 0.596 177.913 177.300 0.027 0.000 1.157 78 P CA 1.591 64.726 63.100 0.059 0.000 0.880 78 P CB -0.177 31.549 31.700 0.043 0.000 0.791 79 D N -1.400 119.004 120.400 0.007 0.000 2.190 79 D HA -0.168 4.375 4.640 -0.163 0.000 0.200 79 D C 1.970 178.211 176.300 -0.097 0.000 0.992 79 D CA 1.086 55.068 54.000 -0.031 0.000 0.854 79 D CB -0.219 40.567 40.800 -0.023 0.000 0.936 79 D HN 0.208 nan 8.370 nan 0.000 0.462 80 R N -0.912 119.512 120.500 -0.127 0.000 2.146 80 R HA 0.159 4.401 4.340 -0.163 0.000 0.206 80 R C 0.082 175.921 176.300 -0.769 0.000 1.049 80 R CA 0.302 56.160 56.100 -0.404 0.000 1.029 80 R CB 0.046 30.121 30.300 -0.375 0.000 0.949 80 R HN 0.194 nan 8.270 nan 0.000 0.471 81 F N 1.520 121.490 119.950 0.034 0.000 2.659 81 F HA 0.348 4.778 4.527 -0.161 0.000 0.342 81 F C 1.100 176.917 175.800 0.028 0.000 1.168 81 F CA -1.037 56.980 58.000 0.029 0.000 1.003 81 F CB 1.524 40.544 39.000 0.034 0.000 1.267 81 F HN -0.121 nan 8.300 nan 0.000 0.463 82 R N 0.254 120.835 120.500 0.136 0.000 2.297 82 R HA 0.274 4.516 4.340 -0.163 0.000 0.197 82 R C -0.035 176.335 176.300 0.117 0.000 0.943 82 R CA 0.539 56.699 56.100 0.101 0.000 1.038 82 R CB 0.247 30.580 30.300 0.054 0.000 0.957 82 R HN 0.428 nan 8.270 nan 0.000 0.484 83 S N -1.987 113.802 115.700 0.147 0.000 2.579 83 S HA 0.280 4.653 4.470 -0.163 0.000 0.272 83 S C 0.002 174.691 174.600 0.148 0.000 1.141 83 S CA -1.041 57.245 58.200 0.143 0.000 0.843 83 S CB 0.835 64.104 63.200 0.115 0.000 1.122 83 S HN 0.056 nan 8.310 nan 0.000 0.468 84 F N 2.458 122.419 119.950 0.018 0.000 2.095 84 F HA -0.094 4.335 4.527 -0.164 0.000 0.298 84 F C 2.467 178.246 175.800 -0.034 0.000 1.104 84 F CA 2.679 60.664 58.000 -0.025 0.000 1.232 84 F CB -0.304 38.672 39.000 -0.039 0.000 0.987 84 F HN 0.925 nan 8.300 nan 0.000 0.475 85 E N 0.601 120.919 120.200 0.197 0.000 2.085 85 E HA -0.195 4.057 4.350 -0.163 0.000 0.194 85 E C 2.017 178.639 176.600 0.037 0.000 0.994 85 E CA 1.420 57.883 56.400 0.105 0.000 0.801 85 E CB -1.188 28.566 29.700 0.091 0.000 0.743 85 E HN 0.309 nan 8.360 nan 0.000 0.453 86 A N 0.888 123.751 122.820 0.071 0.000 1.933 86 A HA -0.083 4.140 4.320 -0.163 0.000 0.218 86 A C 2.225 179.876 177.584 0.112 0.000 1.175 86 A CA 1.513 53.621 52.037 0.118 0.000 0.628 86 A CB -0.758 18.353 19.000 0.185 0.000 0.814 86 A HN 0.336 nan 8.150 nan 0.000 0.444 87 L N -0.201 120.981 121.223 -0.067 0.000 2.017 87 L HA -0.085 4.157 4.340 -0.163 0.000 0.208 87 L C 2.261 178.875 176.870 -0.426 0.000 1.073 87 L CA 1.698 56.273 54.840 -0.442 0.000 0.745 87 L CB -0.552 41.071 42.059 -0.727 0.000 0.894 87 L HN 0.396 nan 8.230 nan 0.000 0.432 88 L N -0.600 120.403 121.223 -0.367 0.000 2.083 88 L HA -0.179 4.064 4.340 -0.163 0.000 0.209 88 L C 2.667 179.435 176.870 -0.171 0.000 1.083 88 L CA 1.146 55.808 54.840 -0.297 0.000 0.752 88 L CB -0.945 41.012 42.059 -0.169 0.000 0.899 88 L HN 0.409 nan 8.230 nan 0.000 0.433 89 A N -0.515 122.256 122.820 -0.080 0.000 1.902 89 A HA -0.276 3.947 4.320 -0.163 0.000 0.217 89 A C 2.140 179.719 177.584 -0.008 0.000 1.181 89 A CA 1.968 53.989 52.037 -0.027 0.000 0.623 89 A CB -0.596 18.411 19.000 0.012 0.000 0.818 89 A HN 0.444 nan 8.150 nan 0.000 0.443 90 D N -0.140 120.281 120.400 0.035 0.000 2.144 90 D HA -0.109 4.434 4.640 -0.163 0.000 0.200 90 D C 1.946 178.284 176.300 0.065 0.000 0.978 90 D CA 1.155 55.229 54.000 0.123 0.000 0.833 90 D CB -0.024 40.995 40.800 0.365 0.000 0.961 90 D HN 0.452 nan 8.370 nan 0.000 0.470 91 L N 0.385 121.533 121.223 -0.125 0.000 2.046 91 L HA -0.167 4.075 4.340 -0.163 0.000 0.208 91 L C 2.727 179.513 176.870 -0.141 0.000 1.077 91 L CA 1.181 55.871 54.840 -0.250 0.000 0.747 91 L CB -0.584 41.130 42.059 -0.575 0.000 0.896 91 L HN 0.012 nan 8.230 nan 0.000 0.432 92 T N -1.083 113.403 114.554 -0.112 0.000 2.746 92 T HA -0.233 4.020 4.350 -0.163 0.000 0.267 92 T C 2.031 176.705 174.700 -0.043 0.000 1.039 92 T CA 1.376 63.433 62.100 -0.073 0.000 1.142 92 T CB -0.170 68.664 68.868 -0.057 0.000 0.866 92 T HN 0.125 nan 8.240 nan 0.000 0.444 93 R N 1.142 121.631 120.500 -0.017 0.000 2.096 93 R HA -0.086 4.156 4.340 -0.163 0.000 0.235 93 R C 2.563 178.862 176.300 -0.001 0.000 1.127 93 R CA 2.183 58.283 56.100 -0.001 0.000 0.968 93 R CB -0.824 29.489 30.300 0.021 0.000 0.861 93 R HN 0.576 nan 8.270 nan 0.000 0.440 94 T N -2.891 111.673 114.554 0.017 0.000 3.009 94 T HA 0.093 4.345 4.350 -0.163 0.000 0.258 94 T C 1.745 176.417 174.700 -0.047 0.000 1.063 94 T CA 0.759 62.872 62.100 0.022 0.000 1.139 94 T CB 0.018 68.958 68.868 0.121 0.000 0.890 94 T HN 0.213 nan 8.240 nan 0.000 0.471 95 L N 0.482 121.655 121.223 -0.082 0.000 2.575 95 L HA 0.352 4.594 4.340 -0.163 0.000 0.228 95 L C 0.666 177.449 176.870 -0.144 0.000 1.075 95 L CA -0.163 54.579 54.840 -0.163 0.000 0.867 95 L CB 0.264 42.229 42.059 -0.157 0.000 1.097 95 L HN 0.097 nan 8.230 nan 0.000 0.485 96 S N 1.005 116.649 115.700 -0.094 0.000 2.474 96 S HA 0.247 4.620 4.470 -0.163 0.000 0.276 96 S C -0.452 174.111 174.600 -0.061 0.000 1.227 96 S CA -0.586 57.572 58.200 -0.071 0.000 1.050 96 S CB 0.712 63.881 63.200 -0.052 0.000 0.939 96 S HN 0.324 nan 8.310 nan 0.000 0.490 97 D N 1.644 122.010 120.400 -0.057 0.000 2.784 97 D HA 0.263 4.806 4.640 -0.163 0.000 0.256 97 D C 0.573 176.855 176.300 -0.029 0.000 1.129 97 D CA -0.769 53.204 54.000 -0.044 0.000 1.102 97 D CB -0.114 40.654 40.800 -0.053 0.000 1.330 97 D HN 0.251 nan 8.370 nan 0.000 0.626 98 N N -1.685 117.002 118.700 -0.022 0.000 2.459 98 N HA -0.047 4.595 4.740 -0.163 0.000 0.181 98 N C 1.286 176.791 175.510 -0.009 0.000 1.046 98 N CA 1.314 54.356 53.050 -0.014 0.000 0.904 98 N CB 0.221 38.701 38.487 -0.011 0.000 0.964 98 N HN 0.377 nan 8.380 nan 0.000 0.444 99 V N -4.831 115.078 119.914 -0.009 0.000 3.539 99 V HA 0.418 4.440 4.120 -0.163 0.000 0.262 99 V C -0.141 175.955 176.094 0.003 0.000 1.381 99 V CA -0.305 61.995 62.300 0.000 0.000 1.060 99 V CB -0.017 31.810 31.823 0.006 0.000 0.842 99 V HN 0.024 nan 8.190 nan 0.000 0.445 100 N N 2.501 121.195 118.700 -0.009 0.000 2.437 100 N HA 0.578 5.220 4.740 -0.163 0.000 0.259 100 N C -0.079 175.419 175.510 -0.019 0.000 0.983 100 N CA -0.368 52.676 53.050 -0.009 0.000 0.937 100 N CB 1.654 40.121 38.487 -0.034 0.000 1.122 100 N HN 0.349 nan 8.380 nan 0.000 0.499 101 L N 1.104 122.326 121.223 -0.001 0.000 3.739 101 L HA -0.189 4.054 4.340 -0.163 0.000 0.442 101 L C -1.088 175.775 176.870 -0.011 0.000 1.241 101 L CA -0.332 54.507 54.840 -0.002 0.000 0.819 101 L CB -1.119 40.933 42.059 -0.012 0.000 1.679 101 L HN 0.399 nan 8.230 nan 0.000 0.889 102 P HA -0.191 nan 4.420 nan 0.000 0.218 102 P C 1.283 178.578 177.300 -0.009 0.000 1.149 102 P CA 1.218 64.312 63.100 -0.010 0.000 0.817 102 P CB 0.158 31.855 31.700 -0.005 0.000 0.785 103 Q N -0.243 119.555 119.800 -0.004 0.000 2.297 103 Q HA 0.151 4.393 4.340 -0.163 0.000 0.204 103 Q C 1.319 177.314 176.000 -0.009 0.000 0.962 103 Q CA 1.182 56.983 55.803 -0.003 0.000 0.879 103 Q CB -0.278 28.462 28.738 0.003 0.000 0.947 103 Q HN 0.332 nan 8.270 nan 0.000 0.462 104 G N -0.513 108.278 108.800 -0.015 0.000 2.406 104 G HA2 -0.117 3.745 3.960 -0.163 0.000 0.680 104 G HA3 -0.117 3.745 3.960 -0.163 0.000 0.680 104 G C -1.042 173.838 174.900 -0.032 0.000 1.338 104 G CA -0.691 44.393 45.100 -0.027 0.000 0.941 104 G HN -0.025 nan 8.290 nan 0.000 0.633 105 V N 1.213 121.093 119.914 -0.057 0.000 2.508 105 V HA 0.386 4.409 4.120 -0.163 0.000 0.281 105 V C 1.462 177.520 176.094 -0.061 0.000 1.041 105 V CA 0.574 62.830 62.300 -0.073 0.000 1.016 105 V CB 1.206 32.944 31.823 -0.142 0.000 0.984 105 V HN 0.814 nan 8.190 nan 0.000 0.478 106 R N 1.959 122.435 120.500 -0.040 0.000 2.369 106 R HA 0.256 4.499 4.340 -0.163 0.000 0.210 106 R C -0.057 176.216 176.300 -0.043 0.000 0.881 106 R CA 0.193 56.276 56.100 -0.029 0.000 1.031 106 R CB 0.930 31.225 30.300 -0.009 0.000 1.184 106 R HN 0.709 nan 8.270 nan 0.000 0.581 107 T N 0.509 115.017 114.554 -0.076 0.000 2.923 107 T HA 0.478 4.730 4.350 -0.163 0.000 0.311 107 T C -0.958 173.643 174.700 -0.165 0.000 1.183 107 T CA -0.538 61.465 62.100 -0.162 0.000 1.020 107 T CB 2.435 71.114 68.868 -0.316 0.000 1.165 107 T HN -0.057 nan 8.240 nan 0.000 0.482 108 I N 2.723 123.203 120.570 -0.150 0.000 2.389 108 I HA 0.441 4.513 4.170 -0.163 0.000 0.288 108 I C -1.093 175.002 176.117 -0.037 0.000 0.999 108 I CA -0.844 60.443 61.300 -0.022 0.000 1.129 108 I CB 1.090 39.107 38.000 0.027 0.000 1.288 108 I HN 0.575 nan 8.210 nan 0.000 0.444 109 Y N 3.335 123.755 120.300 0.199 0.000 2.387 109 Y HA 0.356 4.815 4.550 -0.152 0.000 0.330 109 Y C 1.190 177.222 175.900 0.219 0.000 1.133 109 Y CA -0.736 57.454 58.100 0.150 0.000 1.152 109 Y CB 1.504 40.029 38.460 0.108 0.000 1.215 109 Y HN 0.558 nan 8.280 nan 0.000 0.466 110 T N -1.029 113.710 114.554 0.308 0.000 2.795 110 T HA 0.004 4.256 4.350 -0.163 0.000 0.314 110 T C 1.050 175.766 174.700 0.027 0.000 1.069 110 T CA -0.448 61.763 62.100 0.186 0.000 1.071 110 T CB 0.609 69.537 68.868 0.100 0.000 0.988 110 T HN 0.611 nan 8.240 nan 0.000 0.543 111 I N 1.428 121.954 120.570 -0.073 0.000 2.614 111 I HA -0.073 3.999 4.170 -0.163 0.000 0.258 111 I C 1.695 177.829 176.117 0.029 0.000 1.189 111 I CA 1.091 62.371 61.300 -0.034 0.000 1.462 111 I CB -0.598 37.338 38.000 -0.106 0.000 1.092 111 I HN 0.835 nan 8.210 nan 0.000 0.442 112 D N -0.667 119.672 120.400 -0.101 0.000 2.339 112 D HA 0.128 4.670 4.640 -0.163 0.000 0.217 112 D C 1.741 177.723 176.300 -0.530 0.000 1.050 112 D CA 0.705 54.615 54.000 -0.150 0.000 0.856 112 D CB -0.561 40.182 40.800 -0.094 0.000 0.922 112 D HN 0.305 nan 8.370 nan 0.000 0.518 113 G N 0.655 108.820 108.800 -1.059 0.000 2.155 113 G HA2 -0.314 3.549 3.960 -0.163 0.000 0.257 113 G HA3 -0.314 3.549 3.960 -0.163 0.000 0.257 113 G C 0.845 175.352 174.900 -0.655 0.000 0.983 113 G CA 0.629 44.610 45.100 -1.864 0.000 0.676 113 G HN 0.454 nan 8.290 nan 0.000 0.528 114 L N -1.013 120.026 121.223 -0.306 0.000 2.529 114 L HA 0.368 4.610 4.340 -0.163 0.000 0.223 114 L C 1.161 178.021 176.870 -0.017 0.000 1.113 114 L CA 0.772 55.539 54.840 -0.121 0.000 0.861 114 L CB 0.312 42.318 42.059 -0.088 0.000 1.012 114 L HN 0.259 nan 8.230 nan 0.000 0.461 115 K N 0.887 121.305 120.400 0.030 0.000 2.501 115 K HA 0.367 4.590 4.320 -0.163 0.000 0.252 115 K C -1.027 175.631 176.600 0.098 0.000 0.934 115 K CA -0.640 55.684 56.287 0.062 0.000 0.797 115 K CB 1.911 34.440 32.500 0.048 0.000 1.270 115 K HN -0.184 nan 8.250 nan 0.000 0.431 116 K N 3.961 124.375 120.400 0.024 0.000 2.201 116 K HA 0.317 4.539 4.320 -0.163 0.000 0.278 116 K C -0.027 176.554 176.600 -0.031 0.000 1.027 116 K CA -0.851 55.387 56.287 -0.082 0.000 0.909 116 K CB 0.849 33.252 32.500 -0.162 0.000 1.062 116 K HN 0.402 nan 8.250 nan 0.000 0.465 117 I N 2.904 123.477 120.570 0.004 0.000 2.556 117 I HA -0.078 3.995 4.170 -0.163 0.000 0.284 117 I C 1.322 177.428 176.117 -0.017 0.000 1.114 117 I CA 0.647 61.974 61.300 0.046 0.000 1.418 117 I CB 0.863 38.922 38.000 0.097 0.000 1.394 117 I HN 0.736 nan 8.210 nan 0.000 0.552 118 S N 2.669 118.300 115.700 -0.116 0.000 2.526 118 S HA 0.189 4.562 4.470 -0.163 0.000 0.220 118 S C 0.445 174.765 174.600 -0.466 0.000 1.017 118 S CA -0.238 57.755 58.200 -0.345 0.000 0.930 118 S CB 0.253 63.319 63.200 -0.224 0.000 0.856 118 S HN 0.707 nan 8.310 nan 0.000 0.497 119 S N 0.056 115.676 115.700 -0.132 0.000 2.570 119 S HA 0.600 4.973 4.470 -0.163 0.000 0.270 119 S C 0.269 175.003 174.600 0.223 0.000 1.149 119 S CA -0.952 57.254 58.200 0.009 0.000 0.837 119 S CB 0.707 63.893 63.200 -0.024 0.000 1.124 119 S HN 0.088 nan 8.310 nan 0.000 0.465 120 L N 1.174 122.554 121.223 0.263 0.000 2.191 120 L HA -0.069 4.173 4.340 -0.163 0.000 0.212 120 L C 2.268 179.188 176.870 0.083 0.000 1.103 120 L CA 1.681 56.620 54.840 0.164 0.000 0.769 120 L CB -0.581 41.562 42.059 0.140 0.000 0.908 120 L HN 0.903 nan 8.230 nan 0.000 0.438 121 D N -0.526 119.919 120.400 0.075 0.000 2.350 121 D HA -0.221 4.321 4.640 -0.163 0.000 0.216 121 D C 1.623 177.951 176.300 0.046 0.000 0.968 121 D CA 0.706 54.739 54.000 0.053 0.000 0.894 121 D CB -0.101 40.726 40.800 0.045 0.000 0.909 121 D HN 0.474 nan 8.370 nan 0.000 0.520 122 Q N -0.008 119.818 119.800 0.043 0.000 2.435 122 Q HA 0.154 4.396 4.340 -0.163 0.000 0.207 122 Q C 0.588 176.604 176.000 0.027 0.000 0.956 122 Q CA 0.072 55.900 55.803 0.041 0.000 0.917 122 Q CB 0.398 29.160 28.738 0.039 0.000 0.997 122 Q HN 0.363 nan 8.270 nan 0.000 0.497 123 L N 1.248 122.451 121.223 -0.034 0.000 2.367 123 L HA 0.176 4.419 4.340 -0.163 0.000 0.275 123 L C -0.379 176.536 176.870 0.075 0.000 1.129 123 L CA -0.420 54.357 54.840 -0.105 0.000 0.839 123 L CB 0.808 42.750 42.059 -0.195 0.000 1.133 123 L HN -0.153 nan 8.230 nan 0.000 0.453 124 V N 2.605 122.647 119.914 0.214 0.000 2.459 124 V HA 0.168 4.190 4.120 -0.163 0.000 0.295 124 V C -0.192 176.006 176.094 0.172 0.000 1.029 124 V CA -0.935 61.468 62.300 0.171 0.000 0.874 124 V CB 1.811 33.732 31.823 0.163 0.000 0.985 124 V HN 0.694 nan 8.190 nan 0.000 0.438 125 E N 3.199 123.467 120.200 0.113 0.000 2.765 125 E HA 0.301 4.553 4.350 -0.163 0.000 0.256 125 E C 1.275 177.918 176.600 0.071 0.000 0.935 125 E CA 1.278 57.736 56.400 0.096 0.000 0.954 125 E CB -0.219 29.512 29.700 0.051 0.000 0.908 125 E HN 1.057 nan 8.360 nan 0.000 0.500 126 G N 1.810 110.665 108.800 0.091 0.000 2.179 126 G HA2 -0.293 3.570 3.960 -0.163 0.000 0.260 126 G HA3 -0.293 3.570 3.960 -0.163 0.000 0.260 126 G C 0.165 175.157 174.900 0.153 0.000 0.977 126 G CA 0.148 45.227 45.100 -0.034 0.000 0.641 126 G HN 0.438 nan 8.290 nan 0.000 0.533 127 E N 0.481 120.791 120.200 0.184 0.000 2.345 127 E HA 0.619 4.871 4.350 -0.163 0.000 0.259 127 E C 0.052 176.643 176.600 -0.016 0.000 1.117 127 E CA -0.048 56.375 56.400 0.038 0.000 0.913 127 E CB 1.260 30.909 29.700 -0.086 0.000 1.057 127 E HN 0.207 nan 8.360 nan 0.000 0.432 128 S N 0.471 115.991 115.700 -0.300 0.000 2.501 128 S HA 0.618 4.990 4.470 -0.163 0.000 0.301 128 S C -1.024 173.164 174.600 -0.687 0.000 1.096 128 S CA -0.581 57.464 58.200 -0.258 0.000 1.063 128 S CB 0.553 63.767 63.200 0.022 0.000 1.042 128 S HN 0.292 nan 8.310 nan 0.000 0.494 129 Y N -0.098 120.203 120.300 0.001 0.000 2.581 129 Y HA 0.603 5.057 4.550 -0.161 0.000 0.345 129 Y C -0.521 175.490 175.900 0.186 0.000 1.036 129 Y CA -1.064 57.076 58.100 0.067 0.000 1.042 129 Y CB 1.438 39.916 38.460 0.030 0.000 1.289 129 Y HN 0.325 nan 8.280 nan 0.000 0.471 130 V N 1.486 121.614 119.914 0.357 0.000 2.444 130 V HA 0.317 4.339 4.120 -0.163 0.000 0.294 130 V C -0.662 175.641 176.094 0.349 0.000 1.022 130 V CA -0.975 61.466 62.300 0.235 0.000 0.850 130 V CB 1.252 33.115 31.823 0.066 0.000 0.992 130 V HN 0.873 nan 8.190 nan 0.000 0.426 131 C N 4.477 123.919 119.300 0.237 0.000 2.415 131 C HA 0.765 5.128 4.460 -0.163 0.000 0.369 131 C C 1.090 176.186 174.990 0.176 0.000 1.279 131 C CA -0.253 58.844 59.018 0.132 0.000 1.886 131 C CB -0.124 27.612 27.740 -0.006 0.000 2.468 131 C HN 1.069 nan 8.230 nan 0.000 0.553 132 G N 1.739 110.652 108.800 0.189 0.000 2.511 132 G HA2 0.597 4.459 3.960 -0.163 0.000 0.318 132 G HA3 0.597 4.459 3.960 -0.163 0.000 0.318 132 G C -0.003 174.962 174.900 0.108 0.000 1.210 132 G CA -0.022 45.221 45.100 0.238 0.000 0.969 132 G HN 0.684 nan 8.290 nan 0.000 0.484 133 S N -0.950 114.813 115.700 0.105 0.000 3.517 133 S HA 0.298 4.670 4.470 -0.163 0.000 0.173 133 S C 1.281 175.920 174.600 0.066 0.000 0.785 133 S CA -0.157 58.077 58.200 0.056 0.000 0.932 133 S CB -0.079 63.141 63.200 0.034 0.000 1.213 133 S HN 0.298 nan 8.310 nan 0.000 0.772 134 I N 1.531 122.139 120.570 0.063 0.000 3.194 134 I HA 0.356 4.428 4.170 -0.163 0.000 0.271 134 I C 0.134 176.295 176.117 0.074 0.000 1.150 134 I CA 0.548 61.884 61.300 0.059 0.000 1.440 134 I CB -1.099 36.924 38.000 0.039 0.000 1.276 134 I HN 0.314 nan 8.210 nan 0.000 0.457 135 E N 3.144 123.387 120.200 0.072 0.000 2.398 135 E HA 0.183 4.435 4.350 -0.163 0.000 0.263 135 E C -1.954 174.709 176.600 0.105 0.000 1.046 135 E CA -1.771 54.670 56.400 0.068 0.000 0.908 135 E CB -0.183 29.543 29.700 0.043 0.000 0.963 135 E HN 0.166 nan 8.360 nan 0.000 0.431 136 P HA 0.026 nan 4.420 nan 0.000 0.273 136 P C 0.024 177.366 177.300 0.071 0.000 1.250 136 P CA -0.426 62.752 63.100 0.129 0.000 0.793 136 P CB 0.329 32.087 31.700 0.097 0.000 1.011 137 F N 1.277 121.109 119.950 -0.196 0.000 2.623 137 F HA 0.037 4.480 4.527 -0.141 0.000 0.383 137 F C 0.801 176.509 175.800 -0.153 0.000 1.077 137 F CA 0.613 58.377 58.000 -0.392 0.000 1.268 137 F CB 0.292 38.846 39.000 -0.743 0.000 1.053 137 F HN 0.014 nan 8.300 nan 0.000 0.571 138 K N 6.830 126.755 120.400 -0.792 0.000 2.265 138 K HA 0.229 4.451 4.320 -0.163 0.000 0.267 138 K C -0.850 175.287 176.600 -0.772 0.000 0.994 138 K CA -0.698 55.273 56.287 -0.527 0.000 0.860 138 K CB 1.274 33.599 32.500 -0.291 0.000 1.099 138 K HN 0.654 nan 8.250 nan 0.000 0.448 139 K N 4.909 125.117 120.400 -0.321 0.000 2.349 139 K HA 0.272 4.495 4.320 -0.163 0.000 0.289 139 K C -0.133 176.306 176.600 -0.269 0.000 1.064 139 K CA 0.008 56.229 56.287 -0.109 0.000 0.947 139 K CB 0.431 32.981 32.500 0.084 0.000 1.007 139 K HN 0.358 nan 8.250 nan 0.000 0.478 140 L N 1.576 122.511 121.223 -0.480 0.000 2.327 140 L HA 0.302 4.545 4.340 -0.163 0.000 0.258 140 L C 0.069 176.597 176.870 -0.569 0.000 1.024 140 L CA -1.154 53.278 54.840 -0.680 0.000 0.825 140 L CB 1.753 43.151 42.059 -1.102 0.000 1.386 140 L HN 0.376 nan 8.230 nan 0.000 0.417 141 E N 0.918 120.872 120.200 -0.409 0.000 2.148 141 E HA 0.061 4.313 4.350 -0.163 0.000 0.308 141 E C 0.331 176.764 176.600 -0.278 0.000 1.278 141 E CA 0.066 56.318 56.400 -0.247 0.000 1.368 141 E CB -0.359 29.245 29.700 -0.161 0.000 1.229 141 E HN 0.371 nan 8.360 nan 0.000 0.494 142 Y N 0.375 120.523 120.300 -0.253 0.000 2.151 142 Y HA -0.252 4.244 4.550 -0.089 0.000 0.284 142 Y C 2.534 178.131 175.900 -0.506 0.000 1.166 142 Y CA 1.936 59.765 58.100 -0.451 0.000 1.163 142 Y CB -0.400 37.609 38.460 -0.753 0.000 0.974 142 Y HN 0.297 nan 8.280 nan 0.000 0.511 143 T N -2.178 112.235 114.554 -0.236 0.000 3.107 143 T HA 0.061 4.313 4.350 -0.163 0.000 0.249 143 T C 0.537 175.240 174.700 0.005 0.000 1.096 143 T CA -0.413 61.626 62.100 -0.102 0.000 1.012 143 T CB -0.194 68.647 68.868 -0.045 0.000 0.977 143 T HN 0.039 nan 8.240 nan 0.000 0.527 144 K N 1.841 122.224 120.400 -0.029 0.000 2.451 144 K HA 0.002 4.225 4.320 -0.163 0.000 0.280 144 K C 0.073 176.686 176.600 0.021 0.000 1.020 144 K CA 0.165 56.446 56.287 -0.010 0.000 1.008 144 K CB 0.048 32.525 32.500 -0.039 0.000 0.917 144 K HN 0.154 nan 8.250 nan 0.000 0.478 145 N N 0.700 119.419 118.700 0.031 0.000 2.863 145 N HA -0.175 4.467 4.740 -0.163 0.000 0.245 145 N C -0.975 174.575 175.510 0.068 0.000 1.001 145 N CA 0.981 54.056 53.050 0.042 0.000 0.901 145 N CB -1.229 37.276 38.487 0.030 0.000 1.124 145 N HN 0.270 nan 8.380 nan 0.000 0.582 146 V N 1.685 121.658 119.914 0.099 0.000 2.372 146 V HA 0.120 4.142 4.120 -0.163 0.000 0.261 146 V C 0.951 177.157 176.094 0.186 0.000 1.055 146 V CA -0.713 61.675 62.300 0.147 0.000 0.930 146 V CB 0.688 32.627 31.823 0.193 0.000 1.031 146 V HN 0.256 nan 8.190 nan 0.000 0.479 147 N N 7.205 126.000 118.700 0.158 0.000 2.412 147 N HA 0.074 4.716 4.740 -0.163 0.000 0.254 147 N C -1.139 174.480 175.510 0.182 0.000 1.232 147 N CA -0.892 52.237 53.050 0.131 0.000 0.880 147 N CB 0.922 39.464 38.487 0.092 0.000 1.076 147 N HN 0.401 nan 8.380 nan 0.000 0.458 148 P HA -0.028 nan 4.420 nan 0.000 0.245 148 P C 0.173 177.199 177.300 -0.457 0.000 1.212 148 P CA 0.540 63.507 63.100 -0.221 0.000 0.774 148 P CB 0.103 31.695 31.700 -0.181 0.000 0.999 149 N N 0.914 119.513 118.700 -0.168 0.000 2.364 149 N HA -0.154 4.488 4.740 -0.163 0.000 0.183 149 N C 1.716 177.152 175.510 -0.123 0.000 1.022 149 N CA 1.008 53.979 53.050 -0.133 0.000 0.883 149 N CB -0.734 37.742 38.487 -0.018 0.000 0.965 149 N HN 0.291 nan 8.380 nan 0.000 0.438 150 W N 0.019 121.325 121.300 0.010 0.000 2.387 150 W HA -0.060 4.503 4.660 -0.163 0.000 0.272 150 W C 1.197 177.725 176.519 0.016 0.000 1.224 150 W CA 0.986 58.338 57.345 0.012 0.000 1.210 150 W CB -1.275 28.191 29.460 0.009 0.000 1.125 150 W HN 0.194 nan 8.180 nan 0.000 0.572 151 S N -0.251 114.939 115.700 -0.849 0.000 2.556 151 S HA 0.170 4.543 4.470 -0.163 0.000 0.216 151 S C 1.331 175.728 174.600 -0.339 0.000 0.970 151 S CA 0.487 58.241 58.200 -0.743 0.000 0.912 151 S CB -0.036 62.374 63.200 -1.317 0.000 0.790 151 S HN 0.067 nan 8.310 nan 0.000 0.504 152 V N 1.085 120.849 119.914 -0.249 0.000 2.948 152 V HA 0.273 4.296 4.120 -0.163 0.000 0.234 152 V C 0.243 176.295 176.094 -0.070 0.000 1.205 152 V CA 0.179 62.393 62.300 -0.144 0.000 1.234 152 V CB -0.315 31.424 31.823 -0.140 0.000 1.020 152 V HN 0.410 nan 8.190 nan 0.000 0.491 153 N N 1.594 120.266 118.700 -0.046 0.000 2.589 153 N HA 0.470 5.112 4.740 -0.163 0.000 0.232 153 N C -0.364 175.157 175.510 0.020 0.000 1.015 153 N CA 0.220 53.265 53.050 -0.008 0.000 0.931 153 N CB 1.658 40.144 38.487 -0.002 0.000 1.150 153 N HN 0.094 nan 8.380 nan 0.000 0.512 154 V N 0.000 119.927 119.914 0.022 0.000 2.409 154 V HA 0.000 4.022 4.120 -0.163 0.000 0.244 154 V CA 0.000 62.326 62.300 0.043 0.000 1.235 154 V CB 0.000 31.849 31.823 0.044 0.000 1.184 154 V HN 0.000 nan 8.190 nan 0.000 0.556