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_B 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 0.000 175.967 176.000 -0.055 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 -0.233 114.256 114.554 -0.109 0.000 2.868 72 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 72 T C 1.357 176.007 174.700 -0.082 0.000 1.028 72 T CA -0.518 61.515 62.100 -0.111 0.000 1.059 72 T CB 0.442 69.206 68.868 -0.174 0.000 0.991 72 T HN 0.624 nan 8.240 nan 0.000 0.531 73 L N 0.295 121.479 121.223 -0.064 0.000 2.042 73 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 73 L C 2.527 179.368 176.870 -0.048 0.000 1.076 73 L CA 1.473 56.285 54.840 -0.046 0.000 0.749 73 L CB -0.644 41.392 42.059 -0.038 0.000 0.893 73 L HN 0.674 nan 8.230 nan 0.000 0.432 74 D N 0.064 120.424 120.400 -0.067 0.000 2.117 74 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 74 D C 2.214 178.493 176.300 -0.035 0.000 0.987 74 D CA 1.087 55.054 54.000 -0.056 0.000 0.829 74 D CB 0.000 40.755 40.800 -0.075 0.000 0.961 74 D HN 0.149 nan 8.370 nan 0.000 0.460 75 I N 0.834 121.361 120.570 -0.071 0.000 2.394 75 I HA -0.180 3.989 4.170 -0.000 0.000 0.251 75 I C 2.184 178.358 176.117 0.094 0.000 1.136 75 I CA 1.034 62.357 61.300 0.038 0.000 1.425 75 I CB -0.883 37.051 38.000 -0.110 0.000 1.079 75 I HN 0.125 nan 8.210 nan 0.000 0.425 76 Q N 0.240 120.049 119.800 0.014 0.000 2.079 76 Q HA -0.156 4.183 4.340 -0.000 0.000 0.200 76 Q C 2.377 178.354 176.000 -0.037 0.000 0.974 76 Q CA 1.309 57.112 55.803 -0.000 0.000 0.840 76 Q CB -0.086 28.647 28.738 -0.009 0.000 0.898 76 Q HN 0.444 nan 8.270 nan 0.000 0.430 77 R N -0.218 120.259 120.500 -0.037 0.000 2.092 77 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 77 R C 2.342 178.588 176.300 -0.090 0.000 1.119 77 R CA 1.206 57.276 56.100 -0.050 0.000 0.970 77 R CB -0.420 29.861 30.300 -0.032 0.000 0.864 77 R HN 0.306 nan 8.270 nan 0.000 0.440 78 G N 0.540 109.284 108.800 -0.094 0.000 2.402 78 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 78 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 78 G C 1.543 176.051 174.900 -0.653 0.000 1.162 78 G CA 0.662 45.636 45.100 -0.209 0.000 0.777 78 G HN 0.389 nan 8.290 nan 0.000 0.539 79 A N 0.440 122.853 122.820 -0.678 0.000 1.908 79 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 79 A C 2.522 179.934 177.584 -0.286 0.000 1.181 79 A CA 2.495 54.121 52.037 -0.684 0.000 0.627 79 A CB -1.002 17.887 19.000 -0.184 0.000 0.818 79 A HN 0.292 nan 8.150 nan 0.000 0.445 80 T N 0.399 114.849 114.554 -0.172 0.000 2.708 80 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 80 T C 1.820 176.463 174.700 -0.094 0.000 1.037 80 T CA 1.589 63.634 62.100 -0.092 0.000 1.146 80 T CB -0.392 68.436 68.868 -0.066 0.000 0.865 80 T HN 0.365 nan 8.240 nan 0.000 0.435 81 L N -0.290 120.859 121.223 -0.123 0.000 2.046 81 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 81 L C 2.228 179.023 176.870 -0.125 0.000 1.077 81 L CA 1.237 56.007 54.840 -0.117 0.000 0.747 81 L CB -0.524 41.468 42.059 -0.112 0.000 0.896 81 L HN 0.190 nan 8.230 nan 0.000 0.432 82 F N 1.151 120.917 119.950 -0.306 0.000 2.126 82 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 82 F C 2.080 177.804 175.800 -0.128 0.000 1.096 82 F CA 1.911 59.766 58.000 -0.243 0.000 1.255 82 F CB -0.340 38.407 39.000 -0.422 0.000 0.997 82 F HN 0.129 nan 8.300 nan 0.000 0.479 83 N N -0.736 117.994 118.700 0.050 0.000 2.550 83 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 83 N C 1.528 177.009 175.510 -0.049 0.000 1.110 83 N CA 0.214 53.285 53.050 0.034 0.000 0.912 83 N CB 0.042 38.568 38.487 0.064 0.000 0.968 83 N HN 0.297 nan 8.380 nan 0.000 0.448 84 R N -0.214 120.229 120.500 -0.094 0.000 2.142 84 R HA 0.252 4.592 4.340 -0.000 0.000 0.204 84 R C 1.614 177.837 176.300 -0.128 0.000 1.059 84 R CA 0.752 56.797 56.100 -0.090 0.000 1.055 84 R CB 0.287 30.541 30.300 -0.077 0.000 0.976 84 R HN 0.078 nan 8.270 nan 0.000 0.483 85 A N -1.135 121.552 122.820 -0.221 0.000 2.192 85 A HA 0.115 4.435 4.320 -0.000 0.000 0.208 85 A C 1.455 178.816 177.584 -0.373 0.000 1.220 85 A CA 0.056 51.921 52.037 -0.286 0.000 0.900 85 A CB 0.292 19.034 19.000 -0.430 0.000 0.937 85 A HN 0.376 nan 8.150 nan 0.000 0.487 86 C N -1.699 117.299 119.300 -0.503 0.000 3.294 86 C HA 0.344 4.804 4.460 -0.000 0.000 0.441 86 C C 2.058 176.709 174.990 -0.565 0.000 1.364 86 C CA 0.072 58.723 59.018 -0.610 0.000 2.059 86 C CB -0.877 26.240 27.740 -1.038 0.000 2.925 86 C HN 0.624 nan 8.230 nan 0.000 0.633 87 I N 2.505 122.753 120.570 -0.537 0.000 2.567 87 I HA -0.096 4.074 4.170 -0.000 0.000 0.257 87 I C 2.268 178.336 176.117 -0.082 0.000 1.184 87 I CA 1.627 62.809 61.300 -0.198 0.000 1.451 87 I CB -0.214 37.784 38.000 -0.004 0.000 1.089 87 I HN 0.447 nan 8.210 nan 0.000 0.441 88 G N -0.507 108.228 108.800 -0.108 0.000 2.443 88 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 88 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 88 G C 1.420 176.267 174.900 -0.087 0.000 1.131 88 G CA 1.020 46.080 45.100 -0.068 0.000 0.775 88 G HN 0.520 nan 8.290 nan 0.000 0.547 89 C N -1.351 117.855 119.300 -0.156 0.000 3.097 89 C HA 0.345 4.805 4.460 -0.000 0.000 0.335 89 C C 1.183 175.994 174.990 -0.298 0.000 1.283 89 C CA -0.321 58.544 59.018 -0.254 0.000 1.778 89 C CB -0.249 27.260 27.740 -0.385 0.000 2.365 89 C HN 0.459 nan 8.230 nan 0.000 0.627 90 H N 0.412 119.467 119.070 -0.026 0.000 2.475 90 H HA 0.190 4.746 4.556 -0.000 0.000 0.276 90 H C -0.393 175.010 175.328 0.125 0.000 1.126 90 H CA -0.224 55.851 56.048 0.045 0.000 1.023 90 H CB -0.280 29.550 29.762 0.114 0.000 1.669 90 H HN 0.396 nan 8.280 nan 0.000 0.573 91 D N 1.729 122.229 120.400 0.167 0.000 2.571 91 D HA -0.101 4.539 4.640 -0.000 0.000 0.231 91 D C 1.134 177.502 176.300 0.114 0.000 1.133 91 D CA 1.970 56.081 54.000 0.185 0.000 0.862 91 D CB 0.665 41.528 40.800 0.106 0.000 1.179 91 D HN 0.562 nan 8.370 nan 0.000 0.474 92 T N 0.696 115.319 114.554 0.116 0.000 6.387 92 T HA -0.225 4.125 4.350 -0.000 0.000 0.290 92 T C 1.208 175.707 174.700 -0.334 0.000 1.901 92 T CA 1.569 63.679 62.100 0.017 0.000 3.035 92 T CB -2.247 66.666 68.868 0.075 0.000 1.917 92 T HN 1.765 nan 8.240 nan 0.000 1.121 93 G N -0.870 107.522 108.800 -0.681 0.000 2.157 93 G HA2 0.163 4.123 3.960 -0.000 0.000 0.248 93 G HA3 0.163 4.123 3.960 -0.000 0.000 0.248 93 G C 1.043 175.729 174.900 -0.357 0.000 0.979 93 G CA 0.625 44.893 45.100 -1.386 0.000 0.650 93 G HN 1.892 nan 8.290 nan 0.000 0.529 94 G N -0.618 108.155 108.800 -0.044 0.000 2.504 94 G HA2 0.508 4.468 3.960 -0.000 0.000 0.257 94 G HA3 0.508 4.468 3.960 -0.000 0.000 0.257 94 G C -0.096 174.913 174.900 0.182 0.000 1.451 94 G CA 0.287 45.433 45.100 0.077 0.000 1.059 94 G HN 0.893 nan 8.290 nan 0.000 0.550 95 N N -0.752 118.014 118.700 0.111 0.000 2.697 95 N HA 0.041 4.781 4.740 -0.000 0.000 0.271 95 N C 0.611 176.120 175.510 -0.001 0.000 1.149 95 N CA -0.538 52.556 53.050 0.073 0.000 0.939 95 N CB 1.408 39.989 38.487 0.156 0.000 1.534 95 N HN 0.487 nan 8.380 nan 0.000 0.556 96 I N 0.591 121.130 120.570 -0.051 0.000 3.251 96 I HA 0.082 4.252 4.170 -0.000 0.000 0.277 96 I C 0.686 176.783 176.117 -0.032 0.000 1.268 96 I CA 0.265 61.542 61.300 -0.037 0.000 1.449 96 I CB 0.073 38.047 38.000 -0.043 0.000 1.083 96 I HN 0.273 nan 8.210 nan 0.000 0.464 97 I N 1.746 122.292 120.570 -0.040 0.000 2.400 97 I HA 0.008 4.178 4.170 -0.000 0.000 0.248 97 I C 1.134 177.249 176.117 -0.003 0.000 1.109 97 I CA 1.122 62.408 61.300 -0.024 0.000 1.425 97 I CB -1.037 36.946 38.000 -0.028 0.000 1.094 97 I HN 0.584 nan 8.210 nan 0.000 0.425 98 Q N 1.321 121.126 119.800 0.009 0.000 2.435 98 Q HA 0.485 4.825 4.340 -0.000 0.000 0.282 98 Q C -2.998 173.016 176.000 0.024 0.000 1.020 98 Q CA -1.637 54.176 55.803 0.017 0.000 0.820 98 Q CB 2.277 31.030 28.738 0.026 0.000 1.436 98 Q HN -0.118 nan 8.270 nan 0.000 0.395 99 P HA 0.206 nan 4.420 nan 0.000 0.274 99 P C 0.431 177.748 177.300 0.029 0.000 1.237 99 P CA 0.951 64.062 63.100 0.018 0.000 0.793 99 P CB 0.722 32.427 31.700 0.009 0.000 0.977 100 G N 0.631 109.448 108.800 0.028 0.000 2.147 100 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.244 100 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.244 100 G C 0.413 175.348 174.900 0.058 0.000 1.005 100 G CA 0.119 45.240 45.100 0.036 0.000 0.713 100 G HN 0.897 nan 8.290 nan 0.000 0.515 101 A N -0.049 122.816 122.820 0.076 0.000 2.992 101 A HA 0.704 5.024 4.320 -0.000 0.000 0.263 101 A C 0.800 178.470 177.584 0.144 0.000 0.928 101 A CA 1.104 53.204 52.037 0.106 0.000 1.061 101 A CB -0.127 18.939 19.000 0.110 0.000 1.173 101 A HN 1.596 nan 8.150 nan 0.000 0.482 102 T N -2.076 112.559 114.554 0.135 0.000 2.732 102 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 102 T C 0.797 175.579 174.700 0.138 0.000 0.993 102 T CA -0.407 61.792 62.100 0.165 0.000 0.966 102 T CB 0.368 69.352 68.868 0.194 0.000 1.047 102 T HN 0.213 nan 8.240 nan 0.000 0.527 103 L N -0.184 121.079 121.223 0.066 0.000 2.653 103 L HA 0.354 4.694 4.340 -0.000 0.000 0.232 103 L C -0.211 176.723 176.870 0.107 0.000 1.169 103 L CA -0.382 54.482 54.840 0.041 0.000 0.951 103 L CB -0.652 41.404 42.059 -0.006 0.000 1.181 103 L HN 0.481 nan 8.230 nan 0.000 0.460 104 F N -0.226 119.756 119.950 0.053 0.000 2.371 104 F HA 0.112 4.639 4.527 0.000 0.000 0.329 104 F C 2.003 177.867 175.800 0.106 0.000 1.107 104 F CA 0.051 58.127 58.000 0.126 0.000 1.137 104 F CB 1.093 40.114 39.000 0.035 0.000 1.214 104 F HN -0.161 nan 8.300 nan 0.000 0.536 105 T N 0.861 115.564 114.554 0.249 0.000 2.665 105 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 105 T C 2.081 176.856 174.700 0.125 0.000 1.035 105 T CA 1.495 63.677 62.100 0.137 0.000 1.151 105 T CB -0.128 68.795 68.868 0.092 0.000 0.862 105 T HN 0.446 nan 8.240 nan 0.000 0.438 106 K N 0.575 121.061 120.400 0.143 0.000 2.032 106 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 106 K C 2.066 178.718 176.600 0.088 0.000 1.048 106 K CA 1.578 57.921 56.287 0.094 0.000 0.927 106 K CB -0.260 32.284 32.500 0.074 0.000 0.712 106 K HN 0.312 nan 8.250 nan 0.000 0.441 107 D N 0.848 121.317 120.400 0.114 0.000 2.123 107 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 107 D C 2.027 178.383 176.300 0.094 0.000 0.976 107 D CA 0.709 54.767 54.000 0.098 0.000 0.831 107 D CB -0.211 40.657 40.800 0.113 0.000 0.974 107 D HN 0.082 nan 8.370 nan 0.000 0.469 108 L N 0.851 122.137 121.223 0.106 0.000 2.042 108 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 108 L C 2.289 179.201 176.870 0.071 0.000 1.076 108 L CA 1.282 56.175 54.840 0.088 0.000 0.749 108 L CB -0.389 41.722 42.059 0.088 0.000 0.893 108 L HN 0.052 nan 8.230 nan 0.000 0.432 109 E N -0.250 119.989 120.200 0.066 0.000 2.047 109 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 109 E C 2.283 178.912 176.600 0.048 0.000 0.987 109 E CA 0.864 57.294 56.400 0.051 0.000 0.799 109 E CB -0.101 29.626 29.700 0.045 0.000 0.752 109 E HN 0.325 nan 8.360 nan 0.000 0.449 110 R N 1.057 121.587 120.500 0.050 0.000 2.105 110 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 110 R C 1.257 177.584 176.300 0.045 0.000 1.135 110 R CA 1.734 57.860 56.100 0.044 0.000 0.967 110 R CB -0.033 30.293 30.300 0.043 0.000 0.861 110 R HN 0.093 nan 8.270 nan 0.000 0.442 111 N N -1.162 117.570 118.700 0.054 0.000 2.398 111 N HA 0.103 4.843 4.740 -0.000 0.000 0.188 111 N C 0.360 175.903 175.510 0.056 0.000 1.122 111 N CA 0.584 53.668 53.050 0.056 0.000 0.866 111 N CB 1.042 39.570 38.487 0.068 0.000 0.970 111 N HN 0.419 nan 8.380 nan 0.000 0.462 112 G N 0.231 109.063 108.800 0.052 0.000 2.160 112 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 112 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 112 G C 0.110 175.045 174.900 0.059 0.000 1.008 112 G CA 0.256 45.386 45.100 0.050 0.000 0.724 112 G HN 0.211 nan 8.290 nan 0.000 0.514 113 V N 1.352 121.306 119.914 0.068 0.000 2.852 113 V HA 0.230 4.350 4.120 -0.000 0.000 0.359 113 V C 1.263 177.402 176.094 0.074 0.000 1.244 113 V CA 0.396 62.743 62.300 0.078 0.000 1.371 113 V CB 0.512 32.389 31.823 0.090 0.000 1.491 113 V HN 0.549 nan 8.190 nan 0.000 0.603 114 D N -0.187 120.249 120.400 0.061 0.000 2.366 114 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 114 D C 1.107 177.434 176.300 0.046 0.000 1.022 114 D CA 0.560 54.591 54.000 0.052 0.000 0.868 114 D CB 0.272 41.097 40.800 0.043 0.000 0.953 114 D HN 0.515 nan 8.370 nan 0.000 0.514 115 T N -1.911 112.674 114.554 0.052 0.000 2.913 115 T HA 0.222 4.571 4.350 -0.000 0.000 0.287 115 T C 1.043 175.782 174.700 0.066 0.000 1.008 115 T CA -0.573 61.556 62.100 0.049 0.000 1.067 115 T CB 2.506 71.399 68.868 0.043 0.000 0.996 115 T HN -0.052 nan 8.240 nan 0.000 0.513 116 E N 0.602 120.838 120.200 0.061 0.000 2.118 116 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 116 E C 1.762 178.433 176.600 0.119 0.000 0.992 116 E CA 1.445 57.895 56.400 0.084 0.000 0.804 116 E CB -0.009 29.728 29.700 0.062 0.000 0.741 116 E HN 0.834 nan 8.360 nan 0.000 0.458 117 E N 0.406 120.657 120.200 0.084 0.000 2.077 117 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 117 E C 1.987 178.681 176.600 0.157 0.000 0.989 117 E CA 1.072 57.524 56.400 0.086 0.000 0.800 117 E CB 0.003 29.722 29.700 0.032 0.000 0.746 117 E HN 0.147 nan 8.360 nan 0.000 0.452 118 E N 0.133 120.411 120.200 0.130 0.000 2.107 118 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 118 E C 2.095 178.798 176.600 0.171 0.000 0.982 118 E CA 0.487 56.972 56.400 0.142 0.000 0.809 118 E CB -0.048 29.713 29.700 0.102 0.000 0.756 118 E HN 0.328 nan 8.360 nan 0.000 0.459 119 I N 0.144 120.811 120.570 0.162 0.000 2.226 119 I HA -0.311 3.858 4.170 -0.000 0.000 0.245 119 I C 2.411 178.648 176.117 0.200 0.000 1.100 119 I CA 1.194 62.591 61.300 0.162 0.000 1.374 119 I CB -0.380 37.703 38.000 0.139 0.000 1.057 119 I HN 0.111 nan 8.210 nan 0.000 0.413 120 Y N 1.599 121.967 120.300 0.114 0.000 2.128 120 Y HA -0.310 4.241 4.550 0.002 0.000 0.284 120 Y C 2.873 178.878 175.900 0.176 0.000 1.154 120 Y CA 1.758 59.936 58.100 0.129 0.000 1.149 120 Y CB -0.193 38.326 38.460 0.098 0.000 0.976 120 Y HN -0.047 nan 8.280 nan 0.000 0.505 121 R N -0.270 120.486 120.500 0.426 0.000 2.083 121 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 121 R C 2.071 178.583 176.300 0.352 0.000 1.137 121 R CA 1.928 58.282 56.100 0.425 0.000 0.951 121 R CB -0.622 29.891 30.300 0.354 0.000 0.851 121 R HN 0.359 nan 8.270 nan 0.000 0.434 122 V N 0.443 120.507 119.914 0.249 0.000 2.343 122 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 122 V C 2.215 178.429 176.094 0.199 0.000 1.051 122 V CA 2.329 64.758 62.300 0.215 0.000 1.036 122 V CB -0.557 31.369 31.823 0.171 0.000 0.654 122 V HN 0.487 nan 8.190 nan 0.000 0.451 123 T N -1.375 113.262 114.554 0.139 0.000 2.788 123 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 123 T C 1.709 176.453 174.700 0.074 0.000 1.044 123 T CA 1.936 64.094 62.100 0.097 0.000 1.139 123 T CB -0.317 68.533 68.868 -0.029 0.000 0.867 123 T HN 0.594 nan 8.240 nan 0.000 0.454 124 Y N -0.037 120.154 120.300 -0.181 0.000 2.206 124 Y HA 0.067 4.617 4.550 0.001 0.000 0.292 124 Y C 1.594 177.276 175.900 -0.363 0.000 1.123 124 Y CA 1.259 59.132 58.100 -0.379 0.000 1.142 124 Y CB 0.035 38.118 38.460 -0.630 0.000 1.006 124 Y HN 0.180 nan 8.280 nan 0.000 0.518 125 F N -0.213 119.910 119.950 0.287 0.000 2.717 125 F HA 0.345 4.870 4.527 -0.003 0.000 0.295 125 F C 1.208 177.064 175.800 0.094 0.000 1.117 125 F CA 0.460 58.580 58.000 0.199 0.000 1.361 125 F CB 0.384 39.496 39.000 0.186 0.000 1.112 125 F HN 0.144 nan 8.300 nan 0.000 0.594 126 G N 1.557 110.507 108.800 0.249 0.000 2.757 126 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.638 126 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.638 126 G C -0.861 174.142 174.900 0.172 0.000 1.344 126 G CA -0.507 44.695 45.100 0.170 0.000 0.855 126 G HN 0.307 nan 8.290 nan 0.000 0.537 127 K N -0.247 120.232 120.400 0.132 0.000 2.579 127 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 127 K C 1.023 177.678 176.600 0.092 0.000 0.950 127 K CA 0.572 56.926 56.287 0.113 0.000 0.862 127 K CB 0.797 33.371 32.500 0.123 0.000 1.317 127 K HN 2.643 nan 8.250 nan 0.000 0.436 128 G N 3.645 112.488 108.800 0.072 0.000 2.685 128 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.329 128 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.329 128 G C 0.546 175.479 174.900 0.055 0.000 1.271 128 G CA 0.601 45.736 45.100 0.059 0.000 1.003 128 G HN 0.733 nan 8.290 nan 0.000 0.549 129 R N 0.107 120.639 120.500 0.052 0.000 2.323 129 R HA 0.210 4.550 4.340 -0.000 0.000 0.198 129 R C 1.554 177.883 176.300 0.048 0.000 0.988 129 R CA 0.486 56.611 56.100 0.042 0.000 1.041 129 R CB -0.052 30.267 30.300 0.032 0.000 0.926 129 R HN 0.510 nan 8.270 nan 0.000 0.476 130 M N 2.874 122.519 119.600 0.073 0.000 2.144 130 M HA 0.258 4.738 4.480 -0.000 0.000 0.356 130 M C -2.302 174.033 176.300 0.058 0.000 1.217 130 M CA -2.222 53.135 55.300 0.095 0.000 1.087 130 M CB 1.254 33.955 32.600 0.167 0.000 1.609 130 M HN -0.236 nan 8.290 nan 0.000 0.467 131 P HA 0.204 nan 4.420 nan 0.000 0.275 131 P C -0.363 176.808 177.300 -0.216 0.000 1.228 131 P CA -0.165 62.840 63.100 -0.158 0.000 0.786 131 P CB 0.563 32.074 31.700 -0.314 0.000 0.927 132 G N 0.875 109.562 108.800 -0.187 0.000 2.467 132 G HA2 0.323 4.283 3.960 -0.000 0.000 0.257 132 G HA3 0.323 4.283 3.960 -0.000 0.000 0.257 132 G C -0.332 174.313 174.900 -0.424 0.000 1.227 132 G CA -0.423 44.587 45.100 -0.151 0.000 0.835 132 G HN 0.361 nan 8.290 nan 0.000 0.556 133 F N 0.750 120.543 119.950 -0.262 0.000 2.682 133 F HA 0.289 4.815 4.527 -0.001 0.000 0.308 133 F C 1.831 177.326 175.800 -0.507 0.000 1.093 133 F CA -0.300 57.517 58.000 -0.304 0.000 1.244 133 F CB 0.514 39.378 39.000 -0.226 0.000 1.052 133 F HN 0.554 nan 8.300 nan 0.000 0.573 134 G N 0.209 108.554 108.800 -0.758 0.000 2.483 134 G HA2 0.079 4.039 3.960 -0.000 0.000 0.248 134 G HA3 0.079 4.039 3.960 -0.000 0.000 0.248 134 G C 0.812 175.197 174.900 -0.858 0.000 1.248 134 G CA -0.139 44.023 45.100 -1.563 0.000 0.838 134 G HN 0.222 nan 8.290 nan 0.000 0.566 135 E N 0.819 120.698 120.200 -0.534 0.000 2.130 135 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 135 E C 1.739 178.264 176.600 -0.126 0.000 0.998 135 E CA 1.469 57.742 56.400 -0.213 0.000 0.806 135 E CB 0.064 29.718 29.700 -0.078 0.000 0.738 135 E HN 0.563 nan 8.360 nan 0.000 0.459 136 K N -0.337 120.050 120.400 -0.021 0.000 2.493 136 K HA 0.155 4.475 4.320 -0.000 0.000 0.207 136 K C -0.222 176.494 176.600 0.193 0.000 1.033 136 K CA -0.221 56.146 56.287 0.133 0.000 1.161 136 K CB -0.076 32.567 32.500 0.239 0.000 0.873 136 K HN 0.125 nan 8.250 nan 0.000 0.491 137 c N 2.833 121.425 118.600 -0.014 0.000 2.611 137 c HA 0.128 4.698 4.570 -0.000 0.000 0.416 137 c C 0.764 174.926 174.090 0.121 0.000 1.366 137 c CA 0.452 56.815 56.329 0.057 0.000 1.761 137 c CB -0.948 41.458 42.510 -0.174 0.000 2.619 137 c HN 0.635 nan 8.230 nan 0.000 0.606 138 T N 4.720 119.426 114.554 0.254 0.000 2.894 138 T HA 0.731 5.081 4.350 -0.000 0.000 0.309 138 T C -2.937 171.844 174.700 0.135 0.000 1.208 138 T CA -0.983 61.200 62.100 0.138 0.000 1.016 138 T CB 1.464 70.407 68.868 0.125 0.000 1.192 138 T HN 0.605 nan 8.240 nan 0.000 0.491 139 P HA 0.432 nan 4.420 nan 0.000 0.276 139 P C 0.844 178.140 177.300 -0.008 0.000 1.261 139 P CA -0.826 62.293 63.100 0.033 0.000 0.800 139 P CB 1.081 32.799 31.700 0.031 0.000 1.066 140 R N 0.486 120.965 120.500 -0.035 0.000 2.119 140 R HA -0.161 4.179 4.340 -0.000 0.000 0.246 140 R C 2.135 178.357 176.300 -0.131 0.000 1.146 140 R CA 2.261 58.283 56.100 -0.130 0.000 0.962 140 R CB -1.208 29.052 30.300 -0.068 0.000 0.863 140 R HN 0.747 nan 8.270 nan 0.000 0.442 141 G N -0.822 108.005 108.800 0.045 0.000 2.534 141 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 141 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 141 G C 1.231 176.186 174.900 0.092 0.000 1.128 141 G CA 0.285 45.475 45.100 0.149 0.000 0.784 141 G HN 0.314 nan 8.290 nan 0.000 0.542 142 Q N -0.557 119.257 119.800 0.023 0.000 2.319 142 Q HA 0.211 4.551 4.340 -0.000 0.000 0.202 142 Q C 0.129 176.103 176.000 -0.043 0.000 0.896 142 Q CA -0.115 55.699 55.803 0.019 0.000 0.942 142 Q CB -0.191 28.576 28.738 0.048 0.000 1.083 142 Q HN 0.365 nan 8.270 nan 0.000 0.510 143 c N -1.177 117.338 118.600 -0.143 0.000 2.667 143 c HA 0.609 5.179 4.570 -0.000 0.000 0.323 143 c C 0.330 174.179 174.090 -0.402 0.000 1.214 143 c CA -0.993 55.169 56.329 -0.277 0.000 1.721 143 c CB 1.319 43.657 42.510 -0.288 0.000 2.275 143 c HN 0.343 nan 8.230 nan 0.000 0.491 144 T N -0.216 114.047 114.554 -0.485 0.000 2.932 144 T HA 0.187 4.537 4.350 -0.000 0.000 0.312 144 T C 0.133 174.593 174.700 -0.399 0.000 1.071 144 T CA 0.476 62.319 62.100 -0.429 0.000 1.128 144 T CB 0.041 68.536 68.868 -0.621 0.000 0.984 144 T HN 0.496 nan 8.240 nan 0.000 0.549 145 F N 2.234 122.092 119.950 -0.153 0.000 2.695 145 F HA 0.358 4.886 4.527 0.001 0.000 0.303 145 F C 1.669 177.423 175.800 -0.077 0.000 1.091 145 F CA -0.267 57.675 58.000 -0.095 0.000 1.300 145 F CB 0.117 39.074 39.000 -0.072 0.000 1.071 145 F HN 0.694 nan 8.300 nan 0.000 0.578 146 G N -0.023 108.799 108.800 0.036 0.000 2.543 146 G HA2 0.407 4.367 3.960 -0.000 0.000 0.267 146 G HA3 0.407 4.367 3.960 -0.000 0.000 0.267 146 G C -2.455 172.438 174.900 -0.011 0.000 1.406 146 G CA -1.229 43.885 45.100 0.023 0.000 1.048 146 G HN -0.181 nan 8.290 nan 0.000 0.548 147 P HA 0.195 nan 4.420 nan 0.000 0.267 147 P C -0.119 177.188 177.300 0.012 0.000 1.205 147 P CA 0.170 63.273 63.100 0.005 0.000 0.765 147 P CB 0.538 32.248 31.700 0.016 0.000 0.828 148 R N 2.115 122.597 120.500 -0.031 0.000 2.543 148 R HA 0.508 4.848 4.340 -0.000 0.000 0.268 148 R C 0.033 176.314 176.300 -0.032 0.000 1.067 148 R CA -0.890 55.181 56.100 -0.047 0.000 1.142 148 R CB 0.542 30.765 30.300 -0.128 0.000 1.110 148 R HN 0.433 nan 8.270 nan 0.000 0.549 149 L N 1.902 123.095 121.223 -0.051 0.000 2.334 149 L HA 0.255 4.594 4.340 -0.000 0.000 0.275 149 L C 0.297 177.112 176.870 -0.090 0.000 1.036 149 L CA -1.054 53.746 54.840 -0.068 0.000 0.807 149 L CB 1.412 43.417 42.059 -0.089 0.000 1.231 149 L HN 0.306 nan 8.230 nan 0.000 0.438 150 Q N 0.831 120.603 119.800 -0.046 0.000 2.417 150 Q HA 0.033 4.373 4.340 -0.000 0.000 0.241 150 Q C 0.258 176.275 176.000 0.029 0.000 1.008 150 Q CA -0.253 55.544 55.803 -0.008 0.000 0.901 150 Q CB 0.753 29.495 28.738 0.007 0.000 1.259 150 Q HN 0.481 nan 8.270 nan 0.000 0.489 151 D N 1.012 121.474 120.400 0.104 0.000 2.116 151 D HA -0.193 4.446 4.640 -0.000 0.000 0.193 151 D C 1.393 177.815 176.300 0.203 0.000 0.998 151 D CA 1.195 55.329 54.000 0.223 0.000 0.836 151 D CB 0.273 41.215 40.800 0.238 0.000 0.951 151 D HN 0.505 nan 8.370 nan 0.000 0.449 152 E N 0.493 120.764 120.200 0.118 0.000 2.153 152 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 152 E C 1.825 178.468 176.600 0.073 0.000 0.988 152 E CA 0.717 57.172 56.400 0.092 0.000 0.811 152 E CB 0.078 29.809 29.700 0.052 0.000 0.746 152 E HN 0.471 nan 8.360 nan 0.000 0.466 153 E N -0.035 120.189 120.200 0.040 0.000 2.072 153 E HA -0.087 4.262 4.350 -0.000 0.000 0.190 153 E C 2.235 178.833 176.600 -0.002 0.000 0.982 153 E CA 0.707 57.108 56.400 0.001 0.000 0.803 153 E CB -0.003 29.676 29.700 -0.035 0.000 0.755 153 E HN 0.268 nan 8.360 nan 0.000 0.453 154 I N 1.198 121.763 120.570 -0.009 0.000 2.315 154 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 154 I C 2.514 178.687 176.117 0.093 0.000 1.117 154 I CA 0.919 62.166 61.300 -0.088 0.000 1.404 154 I CB -0.166 37.626 38.000 -0.347 0.000 1.071 154 I HN 0.019 nan 8.210 nan 0.000 0.419 155 K N 1.663 122.237 120.400 0.290 0.000 2.032 155 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 155 K C 2.147 178.852 176.600 0.175 0.000 1.048 155 K CA 1.524 58.001 56.287 0.316 0.000 0.927 155 K CB -0.116 32.517 32.500 0.221 0.000 0.712 155 K HN 0.228 nan 8.250 nan 0.000 0.441 156 L N 0.717 122.007 121.223 0.112 0.000 2.093 156 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 156 L C 2.370 179.312 176.870 0.120 0.000 1.085 156 L CA 0.901 55.791 54.840 0.083 0.000 0.755 156 L CB -0.291 41.790 42.059 0.037 0.000 0.904 156 L HN 0.234 nan 8.230 nan 0.000 0.435 157 L N -0.604 120.680 121.223 0.103 0.000 2.046 157 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 157 L C 2.826 179.822 176.870 0.211 0.000 1.077 157 L CA 1.200 56.132 54.840 0.153 0.000 0.747 157 L CB -0.650 41.445 42.059 0.059 0.000 0.896 157 L HN 0.239 nan 8.230 nan 0.000 0.432 158 A N -0.437 122.489 122.820 0.176 0.000 1.930 158 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 158 A C 2.261 179.935 177.584 0.151 0.000 1.175 158 A CA 1.745 53.892 52.037 0.184 0.000 0.627 158 A CB -0.480 18.671 19.000 0.253 0.000 0.815 158 A HN 0.477 nan 8.150 nan 0.000 0.443 159 E N -1.251 119.034 120.200 0.142 0.000 2.077 159 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 159 E C 1.761 178.417 176.600 0.094 0.000 0.989 159 E CA 1.399 57.856 56.400 0.095 0.000 0.800 159 E CB -0.276 29.465 29.700 0.068 0.000 0.746 159 E HN 0.585 nan 8.360 nan 0.000 0.452 160 F N 0.744 120.684 119.950 -0.017 0.000 2.102 160 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 160 F C 2.051 177.758 175.800 -0.156 0.000 1.105 160 F CA 1.406 59.360 58.000 -0.077 0.000 1.239 160 F CB -0.374 38.587 39.000 -0.065 0.000 0.991 160 F HN -0.107 nan 8.300 nan 0.000 0.474 161 V N 0.484 120.399 119.914 0.003 0.000 2.295 161 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 161 V C 2.395 178.373 176.094 -0.193 0.000 1.049 161 V CA 2.224 64.474 62.300 -0.083 0.000 1.024 161 V CB -0.779 31.149 31.823 0.175 0.000 0.648 161 V HN 0.242 nan 8.190 nan 0.000 0.447 162 K N 0.279 120.635 120.400 -0.073 0.000 2.032 162 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 162 K C 1.940 178.446 176.600 -0.155 0.000 1.048 162 K CA 1.839 58.084 56.287 -0.069 0.000 0.927 162 K CB -0.720 31.786 32.500 0.010 0.000 0.712 162 K HN 0.330 nan 8.250 nan 0.000 0.441 163 F N 1.424 121.179 119.950 -0.326 0.000 2.075 163 F HA -0.207 4.320 4.527 0.000 0.000 0.297 163 F C 2.122 177.568 175.800 -0.590 0.000 1.113 163 F CA 1.719 59.487 58.000 -0.387 0.000 1.218 163 F CB -0.382 38.400 39.000 -0.364 0.000 0.984 163 F HN 0.123 nan 8.300 nan 0.000 0.472 164 Q N 0.450 119.667 119.800 -0.971 0.000 2.084 164 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 164 Q C 2.522 177.673 176.000 -1.416 0.000 0.978 164 Q CA 1.586 56.443 55.803 -1.578 0.000 0.844 164 Q CB -1.168 25.944 28.738 -2.710 0.000 0.898 164 Q HN 0.538 nan 8.270 nan 0.000 0.426 165 A N 1.615 123.889 122.820 -0.909 0.000 1.883 165 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 165 A C 1.792 179.181 177.584 -0.326 0.000 1.186 165 A CA 1.936 53.742 52.037 -0.384 0.000 0.624 165 A CB -0.572 18.364 19.000 -0.106 0.000 0.822 165 A HN 0.251 nan 8.150 nan 0.000 0.444 166 D N -0.456 119.723 120.400 -0.368 0.000 2.149 166 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 166 D C 1.846 177.930 176.300 -0.360 0.000 0.990 166 D CA 1.165 54.985 54.000 -0.301 0.000 0.839 166 D CB -0.186 40.443 40.800 -0.286 0.000 0.948 166 D HN 0.431 nan 8.370 nan 0.000 0.460 167 Q N -0.750 118.703 119.800 -0.578 0.000 2.360 167 Q HA 0.191 4.531 4.340 -0.000 0.000 0.202 167 Q C 1.090 176.894 176.000 -0.327 0.000 0.915 167 Q CA 0.552 56.037 55.803 -0.529 0.000 0.943 167 Q CB 0.857 29.096 28.738 -0.831 0.000 1.064 167 Q HN 0.315 nan 8.270 nan 0.000 0.511 168 G N 0.630 109.271 108.800 -0.264 0.000 2.182 168 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 168 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 168 G C -0.539 174.396 174.900 0.060 0.000 1.042 168 G CA 0.018 45.111 45.100 -0.012 0.000 0.775 168 G HN 0.393 nan 8.290 nan 0.000 0.501 169 W N -1.748 119.333 121.300 -0.364 0.000 5.820 169 W HA -0.128 4.532 4.660 -0.000 0.000 0.415 169 W C -0.850 175.584 176.519 -0.142 0.000 1.627 169 W CA 0.070 57.212 57.345 -0.338 0.000 0.991 169 W CB -2.048 27.114 29.460 -0.495 0.000 2.842 169 W HN 0.552 nan 8.180 nan 0.000 1.416 170 P HA 0.247 nan 4.420 nan 0.000 0.274 170 P C 0.487 177.799 177.300 0.021 0.000 1.256 170 P CA 0.056 63.146 63.100 -0.016 0.000 0.795 170 P CB 0.470 32.124 31.700 -0.078 0.000 1.038 171 T N -1.907 112.679 114.554 0.053 0.000 2.930 171 T HA 0.336 4.686 4.350 -0.000 0.000 0.306 171 T C 0.680 175.419 174.700 0.065 0.000 1.045 171 T CA -0.480 61.666 62.100 0.077 0.000 1.134 171 T CB 0.032 68.944 68.868 0.073 0.000 0.961 171 T HN 0.447 nan 8.240 nan 0.000 0.545 172 V N 0.000 119.973 119.914 0.098 0.000 2.409 172 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 172 V CA 0.000 62.366 62.300 0.110 0.000 1.235 172 V CB 0.000 31.871 31.823 0.080 0.000 1.184 172 V HN 0.000 nan 8.190 nan 0.000 0.556