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 2dge_1_A DATA FIRST_RESID 71 DATA SEQUENCE QTLDIQRGAT LFNRACIGCH DTGGNIIQPG ATLFTKDLER NGVDTEEEIY DATA SEQUENCE RVTYFGKGRM PGFGEKcTPR GQcTFGPRLQ DEEIKLLAEF VKFQADQGWP DATA SEQUENCE TV 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 71 Q HA 0.000 nan 4.340 nan 0.000 0.214 71 Q C 0.000 175.965 176.000 -0.058 0.000 1.003 71 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 71 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 72 T N -1.866 112.619 114.554 -0.115 0.000 2.849 72 T HA 0.521 4.916 4.350 0.074 0.000 0.284 72 T C 1.619 176.269 174.700 -0.084 0.000 1.004 72 T CA -0.642 61.390 62.100 -0.113 0.000 1.021 72 T CB 0.649 69.414 68.868 -0.172 0.000 1.013 72 T HN 0.541 nan 8.240 nan 0.000 0.527 73 L N 0.195 121.378 121.223 -0.066 0.000 2.046 73 L HA -0.080 4.305 4.340 0.074 0.000 0.208 73 L C 2.496 179.335 176.870 -0.052 0.000 1.077 73 L CA 1.427 56.238 54.840 -0.048 0.000 0.747 73 L CB -0.639 41.396 42.059 -0.039 0.000 0.896 73 L HN 0.666 nan 8.230 nan 0.000 0.432 74 D N 0.061 120.420 120.400 -0.068 0.000 2.149 74 D HA -0.167 4.517 4.640 0.074 0.000 0.198 74 D C 2.182 178.457 176.300 -0.042 0.000 0.990 74 D CA 1.121 55.085 54.000 -0.059 0.000 0.839 74 D CB 0.000 40.756 40.800 -0.074 0.000 0.948 74 D HN 0.165 nan 8.370 nan 0.000 0.460 75 I N 0.738 121.264 120.570 -0.073 0.000 2.353 75 I HA -0.162 4.053 4.170 0.074 0.000 0.248 75 I C 2.199 178.358 176.117 0.070 0.000 1.119 75 I CA 0.946 62.264 61.300 0.030 0.000 1.417 75 I CB -0.949 36.986 38.000 -0.107 0.000 1.078 75 I HN 0.110 nan 8.210 nan 0.000 0.421 76 Q N 0.385 120.186 119.800 0.001 0.000 2.084 76 Q HA -0.176 4.209 4.340 0.074 0.000 0.202 76 Q C 2.385 178.352 176.000 -0.055 0.000 0.978 76 Q CA 1.470 57.265 55.803 -0.013 0.000 0.844 76 Q CB -0.117 28.612 28.738 -0.015 0.000 0.898 76 Q HN 0.456 nan 8.270 nan 0.000 0.426 77 R N -0.250 120.218 120.500 -0.054 0.000 2.075 77 R HA -0.075 4.309 4.340 0.074 0.000 0.232 77 R C 2.374 178.604 176.300 -0.117 0.000 1.126 77 R CA 1.203 57.264 56.100 -0.066 0.000 0.963 77 R CB -0.468 29.807 30.300 -0.041 0.000 0.858 77 R HN 0.311 nan 8.270 nan 0.000 0.435 78 G N 0.631 109.348 108.800 -0.137 0.000 2.408 78 G HA2 -0.238 3.767 3.960 0.074 0.000 0.217 78 G HA3 -0.238 3.767 3.960 0.074 0.000 0.217 78 G C 1.547 175.997 174.900 -0.749 0.000 1.150 78 G CA 0.694 45.629 45.100 -0.274 0.000 0.776 78 G HN 0.395 nan 8.290 nan 0.000 0.542 79 A N 0.409 122.744 122.820 -0.808 0.000 1.902 79 A HA -0.026 4.338 4.320 0.074 0.000 0.217 79 A C 2.520 179.923 177.584 -0.302 0.000 1.181 79 A CA 2.439 54.010 52.037 -0.777 0.000 0.623 79 A CB -0.987 17.866 19.000 -0.245 0.000 0.818 79 A HN 0.285 nan 8.150 nan 0.000 0.443 80 T N 0.460 114.902 114.554 -0.187 0.000 2.720 80 T HA -0.124 4.270 4.350 0.074 0.000 0.268 80 T C 1.799 176.444 174.700 -0.092 0.000 1.037 80 T CA 1.611 63.654 62.100 -0.096 0.000 1.144 80 T CB -0.381 68.446 68.868 -0.070 0.000 0.864 80 T HN 0.371 nan 8.240 nan 0.000 0.444 81 L N -0.431 120.718 121.223 -0.122 0.000 2.056 81 L HA 0.025 4.409 4.340 0.074 0.000 0.207 81 L C 2.223 179.034 176.870 -0.099 0.000 1.078 81 L CA 1.171 55.949 54.840 -0.104 0.000 0.749 81 L CB -0.479 41.520 42.059 -0.100 0.000 0.901 81 L HN 0.199 nan 8.230 nan 0.000 0.433 82 F N 1.094 120.876 119.950 -0.280 0.000 2.134 82 F HA -0.215 4.253 4.527 -0.098 0.000 0.299 82 F C 2.137 177.880 175.800 -0.095 0.000 1.097 82 F CA 1.832 59.716 58.000 -0.194 0.000 1.264 82 F CB -0.323 38.510 39.000 -0.278 0.000 1.001 82 F HN 0.110 nan 8.300 nan 0.000 0.479 83 N N -0.522 118.228 118.700 0.084 0.000 2.381 83 N HA -0.124 4.661 4.740 0.074 0.000 0.182 83 N C 1.707 177.191 175.510 -0.042 0.000 1.025 83 N CA 0.649 53.728 53.050 0.049 0.000 0.888 83 N CB -0.029 38.500 38.487 0.071 0.000 0.965 83 N HN 0.322 nan 8.380 nan 0.000 0.438 84 R N 0.269 120.725 120.500 -0.073 0.000 2.066 84 R HA 0.159 4.544 4.340 0.074 0.000 0.224 84 R C 1.903 178.138 176.300 -0.108 0.000 1.122 84 R CA 1.167 57.224 56.100 -0.072 0.000 0.974 84 R CB 0.022 30.287 30.300 -0.059 0.000 0.871 84 R HN 0.120 nan 8.270 nan 0.000 0.435 85 A N -0.690 122.015 122.820 -0.192 0.000 2.140 85 A HA 0.054 4.418 4.320 0.074 0.000 0.209 85 A C 1.537 178.917 177.584 -0.340 0.000 1.181 85 A CA 0.252 52.141 52.037 -0.247 0.000 0.824 85 A CB 0.281 19.052 19.000 -0.382 0.000 0.879 85 A HN 0.400 nan 8.150 nan 0.000 0.480 86 C N -1.799 117.213 119.300 -0.481 0.000 3.559 86 C HA 0.348 4.852 4.460 0.074 0.000 0.314 86 C C 1.822 176.512 174.990 -0.499 0.000 1.419 86 C CA -0.218 58.449 59.018 -0.585 0.000 1.775 86 C CB -0.883 26.224 27.740 -1.055 0.000 2.430 86 C HN 0.560 nan 8.230 nan 0.000 0.686 87 I N 2.553 122.889 120.570 -0.390 0.000 2.756 87 I HA 0.010 4.225 4.170 0.074 0.000 0.262 87 I C 2.312 178.367 176.117 -0.103 0.000 1.225 87 I CA 1.425 62.613 61.300 -0.186 0.000 1.472 87 I CB -0.288 37.664 38.000 -0.081 0.000 1.094 87 I HN 0.370 nan 8.210 nan 0.000 0.454 88 G N -0.742 107.993 108.800 -0.108 0.000 2.432 88 G HA2 -0.242 3.763 3.960 0.074 0.000 0.219 88 G HA3 -0.242 3.763 3.960 0.074 0.000 0.219 88 G C 1.432 176.269 174.900 -0.105 0.000 1.135 88 G CA 1.286 46.341 45.100 -0.075 0.000 0.767 88 G HN 0.515 nan 8.290 nan 0.000 0.550 89 C N -1.872 117.317 119.300 -0.186 0.000 3.637 89 C HA 0.368 4.872 4.460 0.074 0.000 0.439 89 C C 1.072 175.860 174.990 -0.338 0.000 1.443 89 C CA -0.459 58.379 59.018 -0.300 0.000 2.037 89 C CB -0.150 27.321 27.740 -0.448 0.000 2.957 89 C HN 0.462 nan 8.230 nan 0.000 0.669 90 H N 0.437 119.474 119.070 -0.053 0.000 2.510 90 H HA 0.200 4.936 4.556 0.300 0.000 0.266 90 H C -0.455 174.912 175.328 0.066 0.000 1.146 90 H CA -0.199 55.847 56.048 -0.002 0.000 0.993 90 H CB -0.200 29.594 29.762 0.054 0.000 1.727 90 H HN 0.367 nan 8.280 nan 0.000 0.590 91 D N 1.080 121.553 120.400 0.122 0.000 2.533 91 D HA -0.078 4.606 4.640 0.074 0.000 0.236 91 D C 0.971 177.335 176.300 0.107 0.000 1.137 91 D CA 1.201 55.295 54.000 0.157 0.000 0.867 91 D CB 0.601 41.454 40.800 0.089 0.000 1.170 91 D HN 0.284 nan 8.370 nan 0.000 0.474 92 T N 2.547 117.174 114.554 0.121 0.000 4.386 92 T HA -0.205 4.190 4.350 0.074 0.000 0.320 92 T C 0.985 175.524 174.700 -0.267 0.000 0.916 92 T CA 2.144 64.267 62.100 0.037 0.000 2.028 92 T CB -1.722 67.210 68.868 0.106 0.000 1.935 92 T HN 1.291 nan 8.240 nan 0.000 0.894 93 G N -1.617 106.746 108.800 -0.728 0.000 2.159 93 G HA2 -0.098 3.906 3.960 0.074 0.000 0.256 93 G HA3 -0.098 3.906 3.960 0.074 0.000 0.256 93 G C 0.807 175.492 174.900 -0.359 0.000 0.977 93 G CA 0.683 44.902 45.100 -1.468 0.000 0.652 93 G HN 1.452 nan 8.290 nan 0.000 0.531 94 G N -0.686 108.093 108.800 -0.034 0.000 2.509 94 G HA2 0.502 4.506 3.960 0.074 0.000 0.269 94 G HA3 0.502 4.506 3.960 0.074 0.000 0.269 94 G C -0.142 174.862 174.900 0.173 0.000 1.416 94 G CA 0.238 45.394 45.100 0.093 0.000 1.052 94 G HN 0.790 nan 8.290 nan 0.000 0.542 95 N N -0.577 118.187 118.700 0.107 0.000 2.655 95 N HA 0.060 4.845 4.740 0.074 0.000 0.277 95 N C 0.771 176.279 175.510 -0.003 0.000 1.177 95 N CA -0.553 52.538 53.050 0.069 0.000 0.882 95 N CB 1.432 40.007 38.487 0.146 0.000 1.481 95 N HN 0.486 nan 8.380 nan 0.000 0.547 96 I N 0.543 121.082 120.570 -0.052 0.000 2.928 96 I HA 0.043 4.257 4.170 0.074 0.000 0.266 96 I C 0.725 176.822 176.117 -0.035 0.000 1.234 96 I CA 0.352 61.628 61.300 -0.039 0.000 1.483 96 I CB 0.077 38.051 38.000 -0.045 0.000 1.097 96 I HN 0.259 nan 8.210 nan 0.000 0.455 97 I N 1.730 122.273 120.570 -0.045 0.000 2.277 97 I HA -0.016 4.198 4.170 0.074 0.000 0.243 97 I C 1.134 177.246 176.117 -0.007 0.000 1.094 97 I CA 1.174 62.457 61.300 -0.029 0.000 1.393 97 I CB -1.039 36.940 38.000 -0.034 0.000 1.078 97 I HN 0.592 nan 8.210 nan 0.000 0.417 98 Q N 1.123 120.926 119.800 0.005 0.000 2.435 98 Q HA 0.506 4.891 4.340 0.074 0.000 0.282 98 Q C -2.960 173.054 176.000 0.023 0.000 1.020 98 Q CA -1.727 54.085 55.803 0.016 0.000 0.820 98 Q CB 2.217 30.969 28.738 0.024 0.000 1.436 98 Q HN -0.117 nan 8.270 nan 0.000 0.395 99 P HA 0.225 nan 4.420 nan 0.000 0.277 99 P C 0.413 177.730 177.300 0.029 0.000 1.240 99 P CA 0.848 63.959 63.100 0.018 0.000 0.798 99 P CB 0.877 32.582 31.700 0.008 0.000 0.979 100 G N 0.764 109.582 108.800 0.029 0.000 2.143 100 G HA2 -0.092 3.913 3.960 0.074 0.000 0.248 100 G HA3 -0.092 3.913 3.960 0.074 0.000 0.248 100 G C 0.428 175.365 174.900 0.061 0.000 0.991 100 G CA 0.137 45.260 45.100 0.038 0.000 0.689 100 G HN 0.893 nan 8.290 nan 0.000 0.522 101 A N -0.011 122.857 122.820 0.079 0.000 2.806 101 A HA 0.697 5.062 4.320 0.074 0.000 0.266 101 A C 0.843 178.515 177.584 0.147 0.000 0.926 101 A CA 1.153 53.255 52.037 0.108 0.000 1.068 101 A CB -0.158 18.909 19.000 0.111 0.000 1.189 101 A HN 1.598 nan 8.150 nan 0.000 0.481 102 T N -2.088 112.550 114.554 0.141 0.000 2.732 102 T HA 0.463 4.857 4.350 0.074 0.000 0.287 102 T C 0.842 175.630 174.700 0.146 0.000 0.993 102 T CA -0.342 61.864 62.100 0.176 0.000 0.966 102 T CB 0.332 69.333 68.868 0.222 0.000 1.047 102 T HN 0.212 nan 8.240 nan 0.000 0.527 103 L N -0.338 120.924 121.223 0.064 0.000 2.653 103 L HA 0.348 4.733 4.340 0.074 0.000 0.231 103 L C -0.120 176.851 176.870 0.168 0.000 1.153 103 L CA -0.398 54.464 54.840 0.036 0.000 0.933 103 L CB -0.614 41.392 42.059 -0.089 0.000 1.175 103 L HN 0.489 nan 8.230 nan 0.000 0.473 104 F N 0.015 120.025 119.950 0.100 0.000 2.382 104 F HA 0.074 4.654 4.527 0.087 0.000 0.331 104 F C 2.034 177.903 175.800 0.116 0.000 1.121 104 F CA 0.084 58.188 58.000 0.173 0.000 1.183 104 F CB 0.920 39.973 39.000 0.089 0.000 1.207 104 F HN -0.140 nan 8.300 nan 0.000 0.555 105 T N 0.803 115.502 114.554 0.242 0.000 2.653 105 T HA -0.261 4.133 4.350 0.074 0.000 0.268 105 T C 2.052 176.825 174.700 0.121 0.000 1.035 105 T CA 1.686 63.863 62.100 0.128 0.000 1.154 105 T CB -0.186 68.727 68.868 0.075 0.000 0.862 105 T HN 0.489 nan 8.240 nan 0.000 0.441 106 K N 0.305 120.788 120.400 0.139 0.000 2.063 106 K HA -0.151 4.214 4.320 0.074 0.000 0.208 106 K C 2.007 178.660 176.600 0.088 0.000 1.048 106 K CA 1.631 57.973 56.287 0.093 0.000 0.928 106 K CB -0.092 32.452 32.500 0.073 0.000 0.713 106 K HN 0.273 nan 8.250 nan 0.000 0.442 107 D N 0.444 120.915 120.400 0.117 0.000 2.162 107 D HA -0.061 4.624 4.640 0.074 0.000 0.203 107 D C 1.908 178.265 176.300 0.095 0.000 0.967 107 D CA 0.672 54.733 54.000 0.102 0.000 0.840 107 D CB -0.075 40.797 40.800 0.119 0.000 0.972 107 D HN 0.113 nan 8.370 nan 0.000 0.482 108 L N 0.837 122.123 121.223 0.106 0.000 2.042 108 L HA -0.174 4.210 4.340 0.074 0.000 0.210 108 L C 2.292 179.203 176.870 0.069 0.000 1.076 108 L CA 1.263 56.155 54.840 0.087 0.000 0.749 108 L CB -0.341 41.769 42.059 0.084 0.000 0.893 108 L HN 0.043 nan 8.230 nan 0.000 0.432 109 E N -0.239 120.000 120.200 0.064 0.000 2.046 109 E HA -0.230 4.165 4.350 0.074 0.000 0.190 109 E C 2.270 178.898 176.600 0.046 0.000 0.982 109 E CA 0.748 57.178 56.400 0.049 0.000 0.800 109 E CB -0.068 29.657 29.700 0.043 0.000 0.756 109 E HN 0.307 nan 8.360 nan 0.000 0.449 110 R N 1.079 121.609 120.500 0.049 0.000 2.103 110 R HA -0.187 4.197 4.340 0.074 0.000 0.242 110 R C 1.221 177.548 176.300 0.045 0.000 1.142 110 R CA 2.060 58.186 56.100 0.044 0.000 0.960 110 R CB -0.120 30.207 30.300 0.045 0.000 0.858 110 R HN 0.090 nan 8.270 nan 0.000 0.439 111 N N -1.258 117.474 118.700 0.054 0.000 2.353 111 N HA 0.115 4.900 4.740 0.074 0.000 0.185 111 N C 0.373 175.916 175.510 0.055 0.000 1.098 111 N CA 0.645 53.729 53.050 0.056 0.000 0.872 111 N CB 1.076 39.604 38.487 0.068 0.000 0.970 111 N HN 0.465 nan 8.380 nan 0.000 0.467 112 G N 0.215 109.046 108.800 0.052 0.000 2.176 112 G HA2 -0.240 3.765 3.960 0.074 0.000 0.252 112 G HA3 -0.240 3.765 3.960 0.074 0.000 0.252 112 G C 0.003 174.938 174.900 0.058 0.000 1.024 112 G CA 0.270 45.400 45.100 0.049 0.000 0.755 112 G HN 0.201 nan 8.290 nan 0.000 0.507 113 V N 1.254 121.208 119.914 0.066 0.000 2.776 113 V HA 0.281 4.446 4.120 0.074 0.000 0.332 113 V C 0.870 177.007 176.094 0.072 0.000 1.201 113 V CA 0.314 62.660 62.300 0.077 0.000 1.401 113 V CB 0.635 32.511 31.823 0.089 0.000 1.552 113 V HN 0.521 nan 8.190 nan 0.000 0.605 114 D N -0.374 120.062 120.400 0.060 0.000 2.398 114 D HA 0.031 4.716 4.640 0.074 0.000 0.210 114 D C 0.861 177.186 176.300 0.042 0.000 1.094 114 D CA 0.239 54.268 54.000 0.049 0.000 0.839 114 D CB 0.615 41.439 40.800 0.040 0.000 0.963 114 D HN 0.511 nan 8.370 nan 0.000 0.506 115 T N -2.746 111.839 114.554 0.052 0.000 2.895 115 T HA 0.361 4.755 4.350 0.074 0.000 0.283 115 T C 0.937 175.679 174.700 0.069 0.000 1.014 115 T CA -0.632 61.498 62.100 0.049 0.000 1.037 115 T CB 2.658 71.552 68.868 0.044 0.000 1.006 115 T HN -0.181 nan 8.240 nan 0.000 0.468 116 E N 0.692 120.930 120.200 0.064 0.000 2.118 116 E HA -0.196 4.199 4.350 0.074 0.000 0.195 116 E C 1.722 178.397 176.600 0.126 0.000 0.992 116 E CA 1.632 58.087 56.400 0.092 0.000 0.804 116 E CB 0.013 29.755 29.700 0.071 0.000 0.741 116 E HN 0.813 nan 8.360 nan 0.000 0.458 117 E N 0.544 120.795 120.200 0.085 0.000 2.058 117 E HA -0.235 4.159 4.350 0.074 0.000 0.194 117 E C 1.941 178.636 176.600 0.159 0.000 0.997 117 E CA 1.351 57.803 56.400 0.086 0.000 0.801 117 E CB -0.093 29.629 29.700 0.036 0.000 0.746 117 E HN 0.092 nan 8.360 nan 0.000 0.450 118 E N 0.508 120.787 120.200 0.132 0.000 2.107 118 E HA -0.059 4.336 4.350 0.074 0.000 0.191 118 E C 1.828 178.533 176.600 0.174 0.000 0.982 118 E CA 0.715 57.202 56.400 0.145 0.000 0.809 118 E CB -0.140 29.623 29.700 0.104 0.000 0.756 118 E HN 0.274 nan 8.360 nan 0.000 0.459 119 I N -0.116 120.551 120.570 0.162 0.000 2.226 119 I HA -0.288 3.926 4.170 0.074 0.000 0.245 119 I C 2.082 178.318 176.117 0.198 0.000 1.100 119 I CA 1.385 62.781 61.300 0.160 0.000 1.374 119 I CB -0.381 37.703 38.000 0.139 0.000 1.057 119 I HN 0.204 nan 8.210 nan 0.000 0.413 120 Y N 1.558 121.926 120.300 0.115 0.000 2.128 120 Y HA -0.315 4.285 4.550 0.084 0.000 0.284 120 Y C 2.859 178.868 175.900 0.181 0.000 1.154 120 Y CA 1.767 59.944 58.100 0.129 0.000 1.149 120 Y CB -0.199 38.319 38.460 0.096 0.000 0.976 120 Y HN -0.041 nan 8.280 nan 0.000 0.505 121 R N -0.284 120.468 120.500 0.421 0.000 2.073 121 R HA -0.162 4.223 4.340 0.074 0.000 0.234 121 R C 2.088 178.608 176.300 0.366 0.000 1.134 121 R CA 1.912 58.274 56.100 0.436 0.000 0.952 121 R CB -0.631 29.885 30.300 0.360 0.000 0.850 121 R HN 0.359 nan 8.270 nan 0.000 0.433 122 V N 0.420 120.486 119.914 0.254 0.000 2.343 122 V HA -0.241 3.923 4.120 0.074 0.000 0.247 122 V C 2.240 178.453 176.094 0.199 0.000 1.051 122 V CA 2.335 64.766 62.300 0.218 0.000 1.036 122 V CB -0.579 31.347 31.823 0.171 0.000 0.654 122 V HN 0.478 nan 8.190 nan 0.000 0.451 123 T N -1.343 113.292 114.554 0.136 0.000 2.821 123 T HA -0.208 4.186 4.350 0.074 0.000 0.267 123 T C 1.706 176.444 174.700 0.064 0.000 1.046 123 T CA 1.902 64.056 62.100 0.091 0.000 1.139 123 T CB -0.323 68.529 68.868 -0.026 0.000 0.871 123 T HN 0.571 nan 8.240 nan 0.000 0.454 124 Y N 0.290 120.476 120.300 -0.189 0.000 2.153 124 Y HA 0.001 4.590 4.550 0.064 0.000 0.289 124 Y C 1.618 177.315 175.900 -0.338 0.000 1.127 124 Y CA 1.389 59.257 58.100 -0.386 0.000 1.131 124 Y CB -0.094 37.966 38.460 -0.667 0.000 0.995 124 Y HN 0.186 nan 8.280 nan 0.000 0.505 125 F N -0.022 120.088 119.950 0.266 0.000 2.746 125 F HA 0.326 4.895 4.527 0.070 0.000 0.297 125 F C 1.240 177.089 175.800 0.082 0.000 1.113 125 F CA 0.479 58.591 58.000 0.186 0.000 1.367 125 F CB 0.140 39.258 39.000 0.198 0.000 1.111 125 F HN 0.180 nan 8.300 nan 0.000 0.590 126 G N 1.540 110.481 108.800 0.235 0.000 2.795 126 G HA2 -0.197 3.807 3.960 0.074 0.000 0.664 126 G HA3 -0.197 3.807 3.960 0.074 0.000 0.664 126 G C -0.768 174.235 174.900 0.172 0.000 1.381 126 G CA -0.497 44.703 45.100 0.166 0.000 0.853 126 G HN 0.320 nan 8.290 nan 0.000 0.545 127 K N 0.054 120.533 120.400 0.132 0.000 2.610 127 K HA 0.561 4.925 4.320 0.074 0.000 0.274 127 K C 1.002 177.656 176.600 0.090 0.000 1.049 127 K CA 0.617 56.972 56.287 0.113 0.000 0.945 127 K CB 0.607 33.183 32.500 0.126 0.000 1.313 127 K HN 2.652 nan 8.250 nan 0.000 0.463 128 G N 3.756 112.598 108.800 0.070 0.000 2.629 128 G HA2 -0.396 3.609 3.960 0.074 0.000 0.313 128 G HA3 -0.396 3.609 3.960 0.074 0.000 0.313 128 G C 0.565 175.496 174.900 0.052 0.000 1.217 128 G CA 0.523 45.657 45.100 0.056 0.000 0.994 128 G HN 0.700 nan 8.290 nan 0.000 0.549 129 R N 0.191 120.721 120.500 0.049 0.000 2.323 129 R HA 0.256 4.640 4.340 0.074 0.000 0.198 129 R C 1.512 177.838 176.300 0.044 0.000 0.988 129 R CA 0.490 56.613 56.100 0.038 0.000 1.041 129 R CB -0.023 30.294 30.300 0.028 0.000 0.926 129 R HN 0.507 nan 8.270 nan 0.000 0.476 130 M N 2.572 122.214 119.600 0.071 0.000 2.108 130 M HA 0.285 4.810 4.480 0.074 0.000 0.354 130 M C -2.356 173.988 176.300 0.072 0.000 1.229 130 M CA -2.313 53.046 55.300 0.099 0.000 1.081 130 M CB 1.238 33.938 32.600 0.167 0.000 1.606 130 M HN -0.249 nan 8.290 nan 0.000 0.467 131 P HA 0.235 nan 4.420 nan 0.000 0.275 131 P C -0.362 176.841 177.300 -0.161 0.000 1.228 131 P CA -0.167 62.857 63.100 -0.126 0.000 0.786 131 P CB 0.575 32.108 31.700 -0.278 0.000 0.927 132 G N 0.506 109.192 108.800 -0.189 0.000 2.448 132 G HA2 0.390 4.394 3.960 0.074 0.000 0.285 132 G HA3 0.390 4.394 3.960 0.074 0.000 0.285 132 G C -0.469 174.172 174.900 -0.431 0.000 1.176 132 G CA -0.434 44.581 45.100 -0.142 0.000 0.852 132 G HN 0.352 nan 8.290 nan 0.000 0.530 133 F N 0.409 120.187 119.950 -0.286 0.000 2.706 133 F HA 0.298 4.891 4.527 0.110 0.000 0.313 133 F C 1.792 177.275 175.800 -0.528 0.000 1.096 133 F CA -0.293 57.514 58.000 -0.322 0.000 1.219 133 F CB 0.514 39.375 39.000 -0.232 0.000 1.051 133 F HN 0.573 nan 8.300 nan 0.000 0.568 134 G N 0.368 108.687 108.800 -0.802 0.000 2.527 134 G HA2 0.041 4.045 3.960 0.074 0.000 0.248 134 G HA3 0.041 4.045 3.960 0.074 0.000 0.248 134 G C 0.960 175.314 174.900 -0.910 0.000 1.231 134 G CA -0.192 43.903 45.100 -1.674 0.000 0.838 134 G HN 0.323 nan 8.290 nan 0.000 0.570 135 E N 0.334 120.195 120.200 -0.565 0.000 2.058 135 E HA -0.183 4.211 4.350 0.074 0.000 0.194 135 E C 1.319 177.855 176.600 -0.106 0.000 0.997 135 E CA 1.208 57.496 56.400 -0.186 0.000 0.801 135 E CB 0.060 29.751 29.700 -0.015 0.000 0.746 135 E HN 0.245 nan 8.360 nan 0.000 0.450 136 K N 0.575 120.992 120.400 0.028 0.000 2.493 136 K HA 0.127 4.491 4.320 0.074 0.000 0.207 136 K C -0.781 175.919 176.600 0.167 0.000 1.033 136 K CA -0.215 56.154 56.287 0.137 0.000 1.161 136 K CB -0.570 32.073 32.500 0.238 0.000 0.873 136 K HN 0.153 nan 8.250 nan 0.000 0.491 137 c N 0.727 119.291 118.600 -0.062 0.000 2.596 137 c HA 0.359 4.974 4.570 0.074 0.000 0.414 137 c C 0.466 174.578 174.090 0.036 0.000 1.396 137 c CA 0.505 56.824 56.329 -0.016 0.000 1.698 137 c CB -1.109 41.256 42.510 -0.242 0.000 2.572 137 c HN 0.591 nan 8.230 nan 0.000 0.604 138 T N 6.823 121.458 114.554 0.136 0.000 2.889 138 T HA 0.672 5.066 4.350 0.074 0.000 0.315 138 T C -2.779 171.969 174.700 0.080 0.000 1.291 138 T CA -0.735 61.409 62.100 0.073 0.000 1.028 138 T CB 1.687 70.607 68.868 0.088 0.000 1.235 138 T HN 0.727 nan 8.240 nan 0.000 0.491 139 P HA 0.419 nan 4.420 nan 0.000 0.276 139 P C 0.562 177.844 177.300 -0.031 0.000 1.261 139 P CA -0.508 62.599 63.100 0.012 0.000 0.800 139 P CB 0.888 32.600 31.700 0.021 0.000 1.066 140 R N 0.167 120.635 120.500 -0.053 0.000 2.133 140 R HA -0.134 4.251 4.340 0.074 0.000 0.247 140 R C 2.341 178.557 176.300 -0.140 0.000 1.151 140 R CA 2.068 58.075 56.100 -0.155 0.000 0.971 140 R CB -1.301 28.948 30.300 -0.084 0.000 0.866 140 R HN 0.701 nan 8.270 nan 0.000 0.447 141 G N -0.003 108.819 108.800 0.037 0.000 2.471 141 G HA2 -0.274 3.731 3.960 0.074 0.000 0.219 141 G HA3 -0.274 3.731 3.960 0.074 0.000 0.219 141 G C 1.352 176.294 174.900 0.069 0.000 1.125 141 G CA 0.310 45.489 45.100 0.131 0.000 0.775 141 G HN 0.245 nan 8.290 nan 0.000 0.548 142 Q N -0.678 119.120 119.800 -0.002 0.000 2.319 142 Q HA 0.203 4.588 4.340 0.074 0.000 0.202 142 Q C 0.114 176.063 176.000 -0.084 0.000 0.896 142 Q CA -0.075 55.722 55.803 -0.009 0.000 0.942 142 Q CB -0.133 28.619 28.738 0.022 0.000 1.083 142 Q HN 0.378 nan 8.270 nan 0.000 0.510 143 c N -1.168 117.316 118.600 -0.193 0.000 2.667 143 c HA 0.581 5.195 4.570 0.074 0.000 0.323 143 c C 0.228 174.032 174.090 -0.477 0.000 1.214 143 c CA -1.050 55.074 56.329 -0.342 0.000 1.721 143 c CB 1.293 43.589 42.510 -0.358 0.000 2.275 143 c HN 0.330 nan 8.230 nan 0.000 0.491 144 T N 0.052 114.254 114.554 -0.587 0.000 2.946 144 T HA 0.121 4.516 4.350 0.074 0.000 0.311 144 T C 0.243 174.664 174.700 -0.465 0.000 1.063 144 T CA 0.542 62.328 62.100 -0.524 0.000 1.139 144 T CB -0.024 68.379 68.868 -0.774 0.000 0.994 144 T HN 0.480 nan 8.240 nan 0.000 0.547 145 F N 2.896 122.741 119.950 -0.175 0.000 2.765 145 F HA 0.318 4.889 4.527 0.073 0.000 0.302 145 F C 1.855 177.604 175.800 -0.085 0.000 1.111 145 F CA -0.164 57.770 58.000 -0.110 0.000 1.359 145 F CB -0.155 38.795 39.000 -0.082 0.000 1.097 145 F HN 0.697 nan 8.300 nan 0.000 0.577 146 G N 0.500 109.317 108.800 0.028 0.000 2.535 146 G HA2 0.316 4.320 3.960 0.074 0.000 0.282 146 G HA3 0.316 4.320 3.960 0.074 0.000 0.282 146 G C -2.302 172.585 174.900 -0.022 0.000 1.350 146 G CA -1.066 44.045 45.100 0.019 0.000 1.039 146 G HN -0.153 nan 8.290 nan 0.000 0.509 147 P HA 0.119 nan 4.420 nan 0.000 0.264 147 P C -0.239 177.053 177.300 -0.012 0.000 1.193 147 P CA -0.074 63.019 63.100 -0.011 0.000 0.763 147 P CB 0.579 32.282 31.700 0.004 0.000 0.810 148 R N 2.519 122.984 120.500 -0.057 0.000 2.594 148 R HA 0.304 4.689 4.340 0.074 0.000 0.272 148 R C 0.488 176.767 176.300 -0.036 0.000 1.074 148 R CA -0.553 55.502 56.100 -0.075 0.000 1.105 148 R CB -0.003 30.208 30.300 -0.148 0.000 1.008 148 R HN 0.528 nan 8.270 nan 0.000 0.472 149 L N 2.651 123.858 121.223 -0.026 0.000 2.399 149 L HA 0.158 4.543 4.340 0.074 0.000 0.266 149 L C 0.950 177.787 176.870 -0.055 0.000 1.114 149 L CA -0.633 54.186 54.840 -0.036 0.000 0.804 149 L CB 0.646 42.676 42.059 -0.049 0.000 1.146 149 L HN 0.240 nan 8.230 nan 0.000 0.451 150 Q N 0.876 120.665 119.800 -0.018 0.000 2.417 150 Q HA 0.024 4.408 4.340 0.074 0.000 0.241 150 Q C 0.292 176.327 176.000 0.059 0.000 1.008 150 Q CA -0.334 55.480 55.803 0.017 0.000 0.901 150 Q CB 0.731 29.483 28.738 0.023 0.000 1.259 150 Q HN 0.497 nan 8.270 nan 0.000 0.489 151 D N 1.042 121.519 120.400 0.129 0.000 2.116 151 D HA -0.195 4.490 4.640 0.074 0.000 0.193 151 D C 1.431 177.859 176.300 0.214 0.000 0.998 151 D CA 1.200 55.343 54.000 0.237 0.000 0.836 151 D CB 0.236 41.180 40.800 0.240 0.000 0.951 151 D HN 0.518 nan 8.370 nan 0.000 0.449 152 E N 0.610 120.885 120.200 0.126 0.000 2.153 152 E HA -0.159 4.236 4.350 0.074 0.000 0.194 152 E C 1.811 178.460 176.600 0.082 0.000 0.988 152 E CA 0.673 57.132 56.400 0.098 0.000 0.811 152 E CB 0.100 29.833 29.700 0.056 0.000 0.746 152 E HN 0.449 nan 8.360 nan 0.000 0.466 153 E N 0.008 120.240 120.200 0.054 0.000 2.072 153 E HA -0.113 4.282 4.350 0.074 0.000 0.191 153 E C 2.240 178.852 176.600 0.019 0.000 0.985 153 E CA 0.849 57.260 56.400 0.018 0.000 0.801 153 E CB -0.016 29.676 29.700 -0.014 0.000 0.750 153 E HN 0.279 nan 8.360 nan 0.000 0.452 154 I N 0.997 121.580 120.570 0.021 0.000 2.315 154 I HA -0.236 3.979 4.170 0.074 0.000 0.248 154 I C 2.491 178.685 176.117 0.128 0.000 1.117 154 I CA 0.879 62.157 61.300 -0.037 0.000 1.404 154 I CB -0.144 37.701 38.000 -0.259 0.000 1.071 154 I HN 0.010 nan 8.210 nan 0.000 0.419 155 K N 0.902 121.476 120.400 0.290 0.000 2.032 155 K HA -0.219 4.145 4.320 0.074 0.000 0.209 155 K C 2.139 178.841 176.600 0.170 0.000 1.048 155 K CA 1.483 57.950 56.287 0.299 0.000 0.927 155 K CB -0.030 32.595 32.500 0.208 0.000 0.712 155 K HN 0.069 nan 8.250 nan 0.000 0.441 156 L N 1.169 122.460 121.223 0.113 0.000 2.046 156 L HA -0.126 4.258 4.340 0.074 0.000 0.208 156 L C 2.075 179.019 176.870 0.123 0.000 1.077 156 L CA 1.482 56.372 54.840 0.084 0.000 0.747 156 L CB -0.747 41.334 42.059 0.037 0.000 0.896 156 L HN 0.277 nan 8.230 nan 0.000 0.432 157 L N -1.268 120.024 121.223 0.116 0.000 2.056 157 L HA -0.174 4.211 4.340 0.074 0.000 0.207 157 L C 2.599 179.604 176.870 0.225 0.000 1.078 157 L CA 1.123 56.066 54.840 0.173 0.000 0.749 157 L CB -0.622 41.489 42.059 0.086 0.000 0.901 157 L HN 0.248 nan 8.230 nan 0.000 0.433 158 A N -0.312 122.617 122.820 0.183 0.000 1.902 158 A HA -0.270 4.094 4.320 0.074 0.000 0.217 158 A C 2.260 179.931 177.584 0.146 0.000 1.181 158 A CA 1.897 54.043 52.037 0.182 0.000 0.623 158 A CB -0.526 18.616 19.000 0.236 0.000 0.818 158 A HN 0.484 nan 8.150 nan 0.000 0.443 159 E N -1.349 118.934 120.200 0.138 0.000 2.077 159 E HA -0.217 4.178 4.350 0.074 0.000 0.193 159 E C 1.776 178.434 176.600 0.097 0.000 0.989 159 E CA 1.387 57.843 56.400 0.094 0.000 0.800 159 E CB -0.279 29.462 29.700 0.067 0.000 0.746 159 E HN 0.572 nan 8.360 nan 0.000 0.452 160 F N 0.859 120.798 119.950 -0.019 0.000 2.075 160 F HA -0.213 4.323 4.527 0.015 0.000 0.297 160 F C 2.096 177.796 175.800 -0.167 0.000 1.113 160 F CA 1.461 59.413 58.000 -0.080 0.000 1.218 160 F CB -0.480 38.484 39.000 -0.061 0.000 0.984 160 F HN -0.109 nan 8.300 nan 0.000 0.472 161 V N 0.487 120.384 119.914 -0.027 0.000 2.295 161 V HA -0.317 3.848 4.120 0.074 0.000 0.246 161 V C 2.406 178.368 176.094 -0.220 0.000 1.049 161 V CA 2.269 64.506 62.300 -0.104 0.000 1.024 161 V CB -0.793 31.135 31.823 0.174 0.000 0.648 161 V HN 0.255 nan 8.190 nan 0.000 0.447 162 K N 0.191 120.535 120.400 -0.095 0.000 2.032 162 K HA -0.211 4.153 4.320 0.074 0.000 0.209 162 K C 1.934 178.425 176.600 -0.183 0.000 1.048 162 K CA 1.930 58.165 56.287 -0.087 0.000 0.927 162 K CB -0.652 31.848 32.500 -0.001 0.000 0.712 162 K HN 0.365 nan 8.250 nan 0.000 0.441 163 F N 1.177 120.916 119.950 -0.352 0.000 2.113 163 F HA -0.136 4.428 4.527 0.061 0.000 0.297 163 F C 2.092 177.522 175.800 -0.616 0.000 1.103 163 F CA 1.443 59.206 58.000 -0.395 0.000 1.248 163 F CB -0.222 38.577 39.000 -0.335 0.000 0.999 163 F HN 0.092 nan 8.300 nan 0.000 0.475 164 Q N 0.502 119.718 119.800 -0.973 0.000 2.124 164 Q HA -0.170 4.215 4.340 0.074 0.000 0.202 164 Q C 2.498 177.586 176.000 -1.519 0.000 0.977 164 Q CA 1.506 56.344 55.803 -1.608 0.000 0.850 164 Q CB -1.045 25.992 28.738 -2.834 0.000 0.901 164 Q HN 0.543 nan 8.270 nan 0.000 0.429 165 A N 1.497 123.715 122.820 -1.004 0.000 1.877 165 A HA -0.201 4.163 4.320 0.074 0.000 0.216 165 A C 1.763 179.113 177.584 -0.389 0.000 1.186 165 A CA 1.782 53.528 52.037 -0.484 0.000 0.620 165 A CB -0.466 18.439 19.000 -0.157 0.000 0.822 165 A HN 0.228 nan 8.150 nan 0.000 0.443 166 D N -0.340 119.803 120.400 -0.428 0.000 2.149 166 D HA -0.117 4.567 4.640 0.074 0.000 0.198 166 D C 1.798 177.849 176.300 -0.416 0.000 0.990 166 D CA 1.144 54.926 54.000 -0.363 0.000 0.839 166 D CB -0.168 40.403 40.800 -0.381 0.000 0.948 166 D HN 0.441 nan 8.370 nan 0.000 0.460 167 Q N -0.772 118.658 119.800 -0.617 0.000 2.360 167 Q HA 0.198 4.583 4.340 0.074 0.000 0.202 167 Q C 1.091 176.887 176.000 -0.340 0.000 0.915 167 Q CA 0.528 56.010 55.803 -0.535 0.000 0.943 167 Q CB 0.954 29.239 28.738 -0.756 0.000 1.064 167 Q HN 0.306 nan 8.270 nan 0.000 0.511 168 G N 0.673 109.291 108.800 -0.303 0.000 2.176 168 G HA2 -0.263 3.742 3.960 0.074 0.000 0.252 168 G HA3 -0.263 3.742 3.960 0.074 0.000 0.252 168 G C -0.476 174.425 174.900 0.001 0.000 1.024 168 G CA 0.046 45.115 45.100 -0.052 0.000 0.755 168 G HN 0.415 nan 8.290 nan 0.000 0.507 169 W N -1.738 119.327 121.300 -0.391 0.000 5.820 169 W HA -0.126 4.519 4.660 -0.024 0.000 0.415 169 W C -1.026 175.401 176.519 -0.154 0.000 1.627 169 W CA 0.037 57.157 57.345 -0.375 0.000 0.991 169 W CB -2.016 27.094 29.460 -0.583 0.000 2.842 169 W HN 0.541 nan 8.180 nan 0.000 1.416 170 P HA 0.248 nan 4.420 nan 0.000 0.276 170 P C 0.498 177.825 177.300 0.044 0.000 1.244 170 P CA 0.075 63.178 63.100 0.006 0.000 0.801 170 P CB 0.590 32.258 31.700 -0.053 0.000 1.006 171 T N -0.762 113.840 114.554 0.080 0.000 2.928 171 T HA 0.262 4.656 4.350 0.074 0.000 0.305 171 T C 0.561 175.314 174.700 0.088 0.000 1.035 171 T CA -0.468 61.694 62.100 0.103 0.000 1.145 171 T CB -0.039 68.884 68.868 0.091 0.000 0.963 171 T HN 0.171 nan 8.240 nan 0.000 0.545 172 V N 0.000 119.989 119.914 0.124 0.000 2.409 172 V HA 0.000 4.165 4.120 0.074 0.000 0.244 172 V CA 0.000 62.374 62.300 0.123 0.000 1.235 172 V CB 0.000 31.946 31.823 0.205 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556