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 2zfh_1_F DATA FIRST_RESID 62 DATA SEQUENCE GYVPGSVSAA FVTCPNEKVA KEIARAVVEK RLAACVNLIP QITSIYEWKG DATA SEQUENCE KIEEDSEVLM MIKTQSSLVP ALTDFVRSVH PYEVAEVIAL PVEQGNFPYL DATA SEQUENCE QWVRQVT 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 62 G C 0.000 174.789 174.900 -0.185 0.000 0.946 62 G CA 0.000 45.170 45.100 0.117 0.000 0.502 63 Y N 0.589 120.415 120.300 -0.790 0.000 2.330 63 Y HA 0.619 5.167 4.550 -0.004 0.000 0.336 63 Y C -0.060 175.631 175.900 -0.348 0.000 1.036 63 Y CA -0.999 56.682 58.100 -0.699 0.000 1.125 63 Y CB 1.886 39.652 38.460 -1.156 0.000 1.194 63 Y HN 0.342 nan 8.280 nan 0.000 0.469 64 V N 9.533 128.907 119.914 -0.901 0.000 2.389 64 V HA 0.239 4.357 4.120 -0.005 0.000 0.264 64 V C -2.102 173.341 176.094 -1.085 0.000 1.049 64 V CA -1.968 59.904 62.300 -0.714 0.000 0.932 64 V CB 0.442 32.011 31.823 -0.423 0.000 1.011 64 V HN 0.746 nan 8.190 nan 0.000 0.475 65 P HA 0.091 nan 4.420 nan 0.000 0.263 65 P C 1.061 178.206 177.300 -0.259 0.000 1.175 65 P CA 1.453 64.338 63.100 -0.359 0.000 0.761 65 P CB 0.453 32.085 31.700 -0.114 0.000 0.794 66 G N 2.542 111.294 108.800 -0.080 0.000 2.189 66 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.267 66 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.267 66 G C 1.186 176.061 174.900 -0.042 0.000 0.975 66 G CA 0.682 45.773 45.100 -0.016 0.000 0.644 66 G HN 0.611 nan 8.290 nan 0.000 0.537 67 S N -1.513 114.098 115.700 -0.149 0.000 2.489 67 S HA 0.455 4.923 4.470 -0.005 0.000 0.228 67 S C 0.867 175.492 174.600 0.042 0.000 0.995 67 S CA 0.950 59.092 58.200 -0.097 0.000 0.934 67 S CB 0.547 63.620 63.200 -0.212 0.000 0.771 67 S HN 0.891 nan 8.310 nan 0.000 0.522 68 V N 1.225 121.248 119.914 0.181 0.000 2.715 68 V HA 0.671 4.789 4.120 -0.005 0.000 0.310 68 V C -0.321 175.837 176.094 0.106 0.000 1.054 68 V CA -0.572 61.812 62.300 0.139 0.000 0.928 68 V CB 2.024 33.943 31.823 0.161 0.000 1.007 68 V HN 0.352 nan 8.190 nan 0.000 0.437 69 S N 1.731 117.460 115.700 0.048 0.000 2.599 69 S HA 0.849 5.317 4.470 -0.005 0.000 0.287 69 S C -0.518 174.085 174.600 0.004 0.000 1.105 69 S CA -0.479 57.744 58.200 0.038 0.000 0.899 69 S CB 1.958 65.174 63.200 0.026 0.000 1.100 69 S HN 1.066 nan 8.310 nan 0.000 0.482 70 A N 1.304 124.120 122.820 -0.007 0.000 2.287 70 A HA 0.819 5.136 4.320 -0.005 0.000 0.317 70 A C -0.213 177.274 177.584 -0.161 0.000 1.220 70 A CA -0.627 51.342 52.037 -0.113 0.000 0.835 70 A CB 0.451 19.381 19.000 -0.116 0.000 1.180 70 A HN 0.996 nan 8.150 nan 0.000 0.500 71 A N 2.069 124.754 122.820 -0.224 0.000 2.324 71 A HA 0.837 5.154 4.320 -0.005 0.000 0.330 71 A C -1.050 176.346 177.584 -0.313 0.000 1.165 71 A CA -0.354 51.599 52.037 -0.141 0.000 0.813 71 A CB 0.419 19.386 19.000 -0.055 0.000 1.197 71 A HN 0.679 nan 8.150 nan 0.000 0.484 72 F N 1.256 121.218 119.950 0.019 0.000 2.482 72 F HA 0.592 5.116 4.527 -0.005 0.000 0.331 72 F C -0.107 175.696 175.800 0.004 0.000 1.115 72 F CA -0.412 57.598 58.000 0.017 0.000 0.955 72 F CB 2.472 41.482 39.000 0.016 0.000 1.136 72 F HN 0.299 nan 8.300 nan 0.000 0.452 73 V N 1.583 121.598 119.914 0.169 0.000 2.686 73 V HA 0.549 4.667 4.120 -0.005 0.000 0.306 73 V C -0.466 175.683 176.094 0.092 0.000 1.065 73 V CA -0.942 61.410 62.300 0.087 0.000 0.894 73 V CB 2.278 34.132 31.823 0.051 0.000 1.004 73 V HN 0.797 nan 8.190 nan 0.000 0.424 74 T N 0.705 115.293 114.554 0.057 0.000 2.859 74 T HA 0.738 5.085 4.350 -0.005 0.000 0.281 74 T C -0.398 174.329 174.700 0.043 0.000 1.005 74 T CA -0.468 61.669 62.100 0.062 0.000 1.025 74 T CB 1.403 70.316 68.868 0.075 0.000 0.977 74 T HN 0.678 nan 8.240 nan 0.000 0.458 75 C N 3.810 123.113 119.300 0.005 0.000 2.913 75 C HA 0.656 5.113 4.460 -0.005 0.000 0.322 75 C C -1.161 173.786 174.990 -0.072 0.000 1.292 75 C CA -1.486 57.457 59.018 -0.125 0.000 1.649 75 C CB 2.319 29.968 27.740 -0.153 0.000 2.139 75 C HN 0.742 nan 8.230 nan 0.000 0.475 76 P HA -0.042 nan 4.420 nan 0.000 0.222 76 P C -0.323 176.998 177.300 0.035 0.000 1.153 76 P CA 1.436 64.584 63.100 0.080 0.000 0.798 76 P CB 0.111 31.900 31.700 0.149 0.000 0.796 77 N N -2.394 116.296 118.700 -0.017 0.000 3.179 77 N HA 0.107 4.845 4.740 -0.005 0.000 0.250 77 N C 0.361 175.858 175.510 -0.023 0.000 1.507 77 N CA -0.792 52.254 53.050 -0.007 0.000 0.883 77 N CB 0.095 38.580 38.487 -0.003 0.000 1.435 77 N HN -0.358 nan 8.380 nan 0.000 0.532 78 E N -0.355 119.839 120.200 -0.010 0.000 2.150 78 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 78 E C 1.097 177.685 176.600 -0.020 0.000 0.985 78 E CA 0.782 57.176 56.400 -0.010 0.000 0.814 78 E CB 0.024 29.723 29.700 -0.000 0.000 0.752 78 E HN 0.578 nan 8.360 nan 0.000 0.466 79 K N 1.296 121.682 120.400 -0.024 0.000 2.026 79 K HA -0.156 4.162 4.320 -0.005 0.000 0.208 79 K C 2.264 178.835 176.600 -0.048 0.000 1.048 79 K CA 1.742 58.012 56.287 -0.028 0.000 0.929 79 K CB -0.044 32.441 32.500 -0.024 0.000 0.713 79 K HN 0.148 nan 8.250 nan 0.000 0.439 80 V N -1.623 118.244 119.914 -0.078 0.000 2.591 80 V HA 0.023 4.141 4.120 -0.005 0.000 0.249 80 V C 2.253 178.273 176.094 -0.123 0.000 1.053 80 V CA 1.404 63.627 62.300 -0.127 0.000 1.068 80 V CB -0.804 30.890 31.823 -0.215 0.000 0.689 80 V HN 0.325 nan 8.190 nan 0.000 0.462 81 A N 0.807 123.571 122.820 -0.094 0.000 1.883 81 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 81 A C 2.345 179.912 177.584 -0.027 0.000 1.186 81 A CA 2.324 54.325 52.037 -0.059 0.000 0.624 81 A CB -0.646 18.335 19.000 -0.031 0.000 0.822 81 A HN 0.592 nan 8.150 nan 0.000 0.444 82 K N -0.476 119.913 120.400 -0.019 0.000 2.148 82 K HA -0.116 4.201 4.320 -0.005 0.000 0.204 82 K C 1.979 178.580 176.600 0.002 0.000 1.050 82 K CA 1.388 57.674 56.287 -0.002 0.000 0.942 82 K CB -0.121 32.378 32.500 -0.000 0.000 0.724 82 K HN 0.631 nan 8.250 nan 0.000 0.446 83 E N 0.672 120.864 120.200 -0.012 0.000 2.047 83 E HA -0.162 4.185 4.350 -0.005 0.000 0.191 83 E C 2.011 178.628 176.600 0.028 0.000 0.987 83 E CA 1.059 57.459 56.400 -0.000 0.000 0.799 83 E CB -0.067 29.618 29.700 -0.024 0.000 0.752 83 E HN 0.273 nan 8.360 nan 0.000 0.449 84 I N 1.128 121.701 120.570 0.004 0.000 2.252 84 I HA -0.235 3.932 4.170 -0.005 0.000 0.245 84 I C 2.571 178.750 176.117 0.102 0.000 1.102 84 I CA 0.788 62.117 61.300 0.049 0.000 1.385 84 I CB -0.313 37.672 38.000 -0.025 0.000 1.064 84 I HN 0.069 nan 8.210 nan 0.000 0.414 85 A N 1.188 124.041 122.820 0.054 0.000 1.877 85 A HA -0.213 4.105 4.320 -0.005 0.000 0.216 85 A C 2.403 180.018 177.584 0.052 0.000 1.186 85 A CA 1.595 53.663 52.037 0.052 0.000 0.620 85 A CB -0.598 18.421 19.000 0.033 0.000 0.822 85 A HN 0.309 nan 8.150 nan 0.000 0.443 86 R N -0.523 120.004 120.500 0.045 0.000 2.096 86 R HA -0.056 4.282 4.340 -0.005 0.000 0.235 86 R C 2.430 178.751 176.300 0.034 0.000 1.127 86 R CA 1.151 57.272 56.100 0.035 0.000 0.968 86 R CB -0.466 29.851 30.300 0.028 0.000 0.861 86 R HN 0.518 nan 8.270 nan 0.000 0.440 87 A N 1.024 123.890 122.820 0.076 0.000 1.933 87 A HA -0.124 4.194 4.320 -0.005 0.000 0.218 87 A C 2.345 179.904 177.584 -0.043 0.000 1.175 87 A CA 1.693 53.777 52.037 0.079 0.000 0.628 87 A CB -0.566 18.615 19.000 0.301 0.000 0.814 87 A HN 0.258 nan 8.150 nan 0.000 0.444 88 V N -2.924 117.017 119.914 0.045 0.000 2.719 88 V HA -0.069 4.049 4.120 -0.005 0.000 0.252 88 V C 2.077 178.125 176.094 -0.077 0.000 1.065 88 V CA 1.696 63.970 62.300 -0.044 0.000 1.086 88 V CB -0.882 30.990 31.823 0.083 0.000 0.700 88 V HN 0.175 nan 8.190 nan 0.000 0.467 89 V N 0.757 120.648 119.914 -0.039 0.000 2.346 89 V HA -0.140 3.977 4.120 -0.005 0.000 0.244 89 V C 2.734 178.790 176.094 -0.064 0.000 1.037 89 V CA 2.230 64.505 62.300 -0.043 0.000 1.029 89 V CB -0.682 31.139 31.823 -0.003 0.000 0.663 89 V HN 0.546 nan 8.190 nan 0.000 0.454 90 E N 0.182 120.345 120.200 -0.061 0.000 2.110 90 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 90 E C 2.009 178.544 176.600 -0.108 0.000 0.988 90 E CA 0.999 57.358 56.400 -0.068 0.000 0.804 90 E CB -0.105 29.564 29.700 -0.053 0.000 0.745 90 E HN 0.545 nan 8.360 nan 0.000 0.458 91 K N 0.176 120.477 120.400 -0.166 0.000 2.487 91 K HA 0.086 4.404 4.320 -0.005 0.000 0.192 91 K C 0.069 176.567 176.600 -0.170 0.000 1.027 91 K CA 0.049 56.211 56.287 -0.209 0.000 1.054 91 K CB 0.233 32.509 32.500 -0.374 0.000 0.824 91 K HN 0.013 nan 8.250 nan 0.000 0.510 92 R N -0.147 120.268 120.500 -0.141 0.000 3.656 92 R HA -0.171 4.166 4.340 -0.005 0.000 0.297 92 R C 0.505 176.723 176.300 -0.138 0.000 1.166 92 R CA 0.190 56.210 56.100 -0.134 0.000 0.799 92 R CB -2.318 27.908 30.300 -0.124 0.000 1.285 92 R HN 0.210 nan 8.270 nan 0.000 0.477 93 L N -0.736 120.406 121.223 -0.136 0.000 2.509 93 L HA 0.284 4.621 4.340 -0.005 0.000 0.222 93 L C 0.929 177.746 176.870 -0.089 0.000 1.123 93 L CA 0.701 55.477 54.840 -0.107 0.000 0.856 93 L CB 0.381 42.380 42.059 -0.100 0.000 0.985 93 L HN 0.375 nan 8.230 nan 0.000 0.456 94 A N -1.538 121.220 122.820 -0.103 0.000 2.594 94 A HA 0.723 5.041 4.320 -0.005 0.000 0.295 94 A C 0.192 177.684 177.584 -0.153 0.000 1.071 94 A CA 0.085 52.059 52.037 -0.105 0.000 0.685 94 A CB 1.123 20.091 19.000 -0.053 0.000 1.285 94 A HN -0.046 nan 8.150 nan 0.000 0.405 95 A N -0.301 122.391 122.820 -0.214 0.000 1.943 95 A HA 0.448 4.766 4.320 -0.005 0.000 0.213 95 A C 1.071 178.625 177.584 -0.050 0.000 1.181 95 A CA 1.592 53.408 52.037 -0.367 0.000 0.653 95 A CB -0.857 17.672 19.000 -0.785 0.000 0.833 95 A HN 2.454 nan 8.150 nan 0.000 0.451 96 C N -3.826 115.506 119.300 0.055 0.000 3.312 96 C HA 0.718 5.175 4.460 -0.005 0.000 0.332 96 C C -1.215 173.827 174.990 0.087 0.000 1.340 96 C CA -0.934 58.178 59.018 0.156 0.000 1.265 96 C CB 0.962 28.904 27.740 0.336 0.000 1.563 96 C HN 0.332 nan 8.230 nan 0.000 0.471 97 V N 2.570 122.530 119.914 0.076 0.000 2.760 97 V HA 0.583 4.700 4.120 -0.005 0.000 0.309 97 V C -1.136 174.982 176.094 0.040 0.000 1.077 97 V CA -0.318 62.005 62.300 0.038 0.000 0.910 97 V CB 2.139 33.979 31.823 0.028 0.000 1.008 97 V HN 0.911 nan 8.190 nan 0.000 0.424 98 N N 3.976 122.689 118.700 0.021 0.000 2.392 98 N HA 0.610 5.348 4.740 -0.005 0.000 0.283 98 N C -1.154 174.374 175.510 0.031 0.000 1.003 98 N CA -0.377 52.690 53.050 0.028 0.000 0.892 98 N CB 2.494 40.997 38.487 0.026 0.000 1.193 98 N HN 0.531 nan 8.380 nan 0.000 0.487 99 L N 3.135 124.378 121.223 0.034 0.000 2.287 99 L HA 0.551 4.888 4.340 -0.005 0.000 0.287 99 L C 0.032 176.928 176.870 0.043 0.000 1.022 99 L CA -0.597 54.266 54.840 0.037 0.000 0.814 99 L CB 1.170 43.246 42.059 0.028 0.000 1.217 99 L HN 0.328 nan 8.230 nan 0.000 0.420 100 I N 5.967 126.571 120.570 0.057 0.000 2.330 100 I HA 0.315 4.483 4.170 -0.005 0.000 0.286 100 I C -1.969 174.177 176.117 0.049 0.000 1.025 100 I CA -1.670 59.665 61.300 0.057 0.000 1.197 100 I CB 1.443 39.491 38.000 0.080 0.000 1.358 100 I HN 0.374 nan 8.210 nan 0.000 0.467 101 P HA 0.119 nan 4.420 nan 0.000 0.284 101 P C -0.469 176.851 177.300 0.032 0.000 1.292 101 P CA -0.176 62.943 63.100 0.032 0.000 0.800 101 P CB 0.832 32.547 31.700 0.024 0.000 1.188 102 Q N -1.200 118.618 119.800 0.030 0.000 2.475 102 Q HA -0.175 4.162 4.340 -0.005 0.000 0.280 102 Q C 0.108 176.127 176.000 0.032 0.000 1.234 102 Q CA 0.791 56.611 55.803 0.028 0.000 0.873 102 Q CB -1.989 26.763 28.738 0.023 0.000 1.256 102 Q HN 0.607 nan 8.270 nan 0.000 0.475 103 I N -3.129 117.464 120.570 0.039 0.000 2.566 103 I HA 0.568 4.735 4.170 -0.005 0.000 0.303 103 I C 0.120 176.265 176.117 0.046 0.000 0.983 103 I CA -0.571 60.754 61.300 0.041 0.000 1.235 103 I CB 1.942 39.971 38.000 0.047 0.000 1.386 103 I HN -0.136 nan 8.210 nan 0.000 0.494 104 T N 3.802 118.381 114.554 0.041 0.000 2.771 104 T HA 0.377 4.724 4.350 -0.005 0.000 0.281 104 T C -0.247 174.488 174.700 0.059 0.000 0.982 104 T CA -0.482 61.644 62.100 0.044 0.000 0.978 104 T CB 1.159 70.042 68.868 0.026 0.000 0.930 104 T HN 0.666 nan 8.240 nan 0.000 0.447 105 S N 3.442 119.196 115.700 0.091 0.000 2.429 105 S HA 0.530 4.997 4.470 -0.005 0.000 0.302 105 S C -0.106 174.576 174.600 0.137 0.000 1.115 105 S CA -0.701 57.587 58.200 0.147 0.000 1.095 105 S CB 0.314 63.646 63.200 0.220 0.000 0.987 105 S HN 0.533 nan 8.310 nan 0.000 0.474 106 I N 4.654 125.294 120.570 0.116 0.000 2.404 106 I HA 0.584 4.751 4.170 -0.005 0.000 0.293 106 I C -0.910 175.275 176.117 0.113 0.000 0.992 106 I CA -0.864 60.441 61.300 0.010 0.000 1.149 106 I CB 1.250 39.248 38.000 -0.003 0.000 1.315 106 I HN 0.768 nan 8.210 nan 0.000 0.446 107 Y N 3.514 123.828 120.300 0.023 0.000 2.662 107 Y HA 0.442 4.990 4.550 -0.003 0.000 0.334 107 Y C -1.205 174.737 175.900 0.070 0.000 1.185 107 Y CA -1.259 56.861 58.100 0.034 0.000 1.074 107 Y CB 0.758 39.228 38.460 0.016 0.000 1.330 107 Y HN 0.473 nan 8.280 nan 0.000 0.458 108 E N 1.580 121.922 120.200 0.237 0.000 2.266 108 E HA 0.312 4.659 4.350 -0.005 0.000 0.277 108 E C -2.098 174.752 176.600 0.417 0.000 1.018 108 E CA -0.332 56.187 56.400 0.198 0.000 0.840 108 E CB 1.374 31.151 29.700 0.129 0.000 1.082 108 E HN 0.801 nan 8.360 nan 0.000 0.395 109 W N 5.251 126.610 121.300 0.099 0.000 3.423 109 W HA 0.241 4.899 4.660 -0.005 0.000 0.330 109 W C -0.722 175.826 176.519 0.049 0.000 1.102 109 W CA -0.674 56.743 57.345 0.120 0.000 1.261 109 W CB 0.459 30.061 29.460 0.235 0.000 1.283 109 W HN 0.704 nan 8.180 nan 0.000 0.447 110 K N 4.352 124.527 120.400 -0.376 0.000 3.167 110 K HA -0.147 4.170 4.320 -0.005 0.000 0.272 110 K C 0.925 177.408 176.600 -0.195 0.000 1.137 110 K CA 1.252 57.281 56.287 -0.430 0.000 0.800 110 K CB -1.432 30.630 32.500 -0.730 0.000 1.253 110 K HN 1.490 nan 8.250 nan 0.000 0.497 111 G N -0.470 108.275 108.800 -0.093 0.000 2.184 111 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.264 111 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.264 111 G C -0.137 174.746 174.900 -0.029 0.000 0.975 111 G CA 0.925 45.995 45.100 -0.050 0.000 0.642 111 G HN 0.171 nan 8.290 nan 0.000 0.536 112 K N -0.145 120.246 120.400 -0.014 0.000 2.375 112 K HA 0.621 4.938 4.320 -0.005 0.000 0.249 112 K C 0.210 176.818 176.600 0.013 0.000 0.942 112 K CA -1.008 55.278 56.287 -0.002 0.000 0.806 112 K CB 1.821 34.316 32.500 -0.008 0.000 1.227 112 K HN 0.189 nan 8.250 nan 0.000 0.430 113 I N 2.025 122.582 120.570 -0.021 0.000 2.416 113 I HA 0.092 4.259 4.170 -0.005 0.000 0.288 113 I C 0.358 176.390 176.117 -0.141 0.000 1.051 113 I CA -0.210 61.047 61.300 -0.072 0.000 1.375 113 I CB 0.648 38.614 38.000 -0.058 0.000 1.407 113 I HN 0.348 nan 8.210 nan 0.000 0.516 114 E N 5.525 125.521 120.200 -0.339 0.000 2.191 114 E HA 0.384 4.732 4.350 -0.005 0.000 0.274 114 E C -1.099 175.211 176.600 -0.484 0.000 0.948 114 E CA -0.458 55.674 56.400 -0.447 0.000 0.802 114 E CB 1.380 30.666 29.700 -0.691 0.000 1.137 114 E HN 0.408 nan 8.360 nan 0.000 0.397 115 E N 2.705 122.758 120.200 -0.244 0.000 2.279 115 E HA 0.269 4.617 4.350 -0.005 0.000 0.252 115 E C -1.239 175.332 176.600 -0.049 0.000 0.894 115 E CA -0.676 55.646 56.400 -0.130 0.000 0.785 115 E CB 1.228 30.885 29.700 -0.072 0.000 1.237 115 E HN 0.393 nan 8.360 nan 0.000 0.418 116 D N 1.024 121.433 120.400 0.015 0.000 2.340 116 D HA 0.313 4.950 4.640 -0.005 0.000 0.243 116 D C -0.375 175.967 176.300 0.071 0.000 0.988 116 D CA -0.655 53.382 54.000 0.063 0.000 0.959 116 D CB 1.899 42.774 40.800 0.125 0.000 1.226 116 D HN 0.085 nan 8.370 nan 0.000 0.509 117 S N 0.267 116.006 115.700 0.066 0.000 2.480 117 S HA 0.408 4.875 4.470 -0.005 0.000 0.286 117 S C -0.158 174.490 174.600 0.080 0.000 1.180 117 S CA -0.533 57.703 58.200 0.060 0.000 1.075 117 S CB 1.153 64.379 63.200 0.044 0.000 0.996 117 S HN 0.269 nan 8.310 nan 0.000 0.487 118 E N 0.969 121.215 120.200 0.077 0.000 2.458 118 E HA 0.529 4.877 4.350 -0.005 0.000 0.278 118 E C -1.520 175.115 176.600 0.060 0.000 1.004 118 E CA -0.865 55.584 56.400 0.083 0.000 0.823 118 E CB 1.720 31.490 29.700 0.117 0.000 1.396 118 E HN 0.305 nan 8.360 nan 0.000 0.463 119 V N 1.765 121.709 119.914 0.050 0.000 2.495 119 V HA 0.342 4.460 4.120 -0.005 0.000 0.298 119 V C -0.918 175.210 176.094 0.057 0.000 1.031 119 V CA -0.774 61.552 62.300 0.043 0.000 0.871 119 V CB 1.588 33.424 31.823 0.022 0.000 0.988 119 V HN 0.416 nan 8.190 nan 0.000 0.432 120 L N 6.125 127.393 121.223 0.074 0.000 2.282 120 L HA 0.654 4.991 4.340 -0.005 0.000 0.288 120 L C -0.302 176.638 176.870 0.116 0.000 1.033 120 L CA 0.068 54.975 54.840 0.111 0.000 0.807 120 L CB 1.304 43.443 42.059 0.134 0.000 1.209 120 L HN 0.623 nan 8.230 nan 0.000 0.423 121 M N 6.270 125.940 119.600 0.117 0.000 2.336 121 M HA 0.442 4.920 4.480 -0.005 0.000 0.342 121 M C -0.656 175.658 176.300 0.023 0.000 1.128 121 M CA -0.322 55.017 55.300 0.066 0.000 1.016 121 M CB 1.877 34.500 32.600 0.038 0.000 1.665 121 M HN 0.641 nan 8.290 nan 0.000 0.445 122 M N 4.889 124.445 119.600 -0.074 0.000 2.078 122 M HA 0.550 5.027 4.480 -0.005 0.000 0.320 122 M C -1.790 174.382 176.300 -0.213 0.000 0.969 122 M CA -0.351 54.746 55.300 -0.339 0.000 0.929 122 M CB 0.874 33.302 32.600 -0.286 0.000 1.504 122 M HN 0.668 nan 8.290 nan 0.000 0.419 123 I N 4.648 125.076 120.570 -0.237 0.000 2.354 123 I HA 0.398 4.565 4.170 -0.005 0.000 0.292 123 I C -0.678 175.375 176.117 -0.107 0.000 0.989 123 I CA -0.911 60.321 61.300 -0.115 0.000 1.188 123 I CB 1.711 39.669 38.000 -0.070 0.000 1.342 123 I HN 0.547 nan 8.210 nan 0.000 0.457 124 K N 3.736 124.110 120.400 -0.043 0.000 2.235 124 K HA 0.714 5.031 4.320 -0.005 0.000 0.266 124 K C -0.379 176.183 176.600 -0.064 0.000 0.980 124 K CA -0.386 55.886 56.287 -0.024 0.000 0.849 124 K CB 1.853 34.395 32.500 0.071 0.000 1.098 124 K HN 0.617 nan 8.250 nan 0.000 0.445 125 T N 0.623 115.136 114.554 -0.068 0.000 2.693 125 T HA 0.232 4.580 4.350 -0.005 0.000 0.304 125 T C -1.414 173.244 174.700 -0.070 0.000 1.471 125 T CA -0.775 61.267 62.100 -0.097 0.000 0.993 125 T CB 0.704 69.522 68.868 -0.083 0.000 1.554 125 T HN 0.529 nan 8.240 nan 0.000 0.496 126 Q N 1.198 120.950 119.800 -0.080 0.000 2.332 126 Q HA 0.289 4.626 4.340 -0.005 0.000 0.263 126 Q C 1.077 177.057 176.000 -0.034 0.000 0.979 126 Q CA -0.223 55.548 55.803 -0.053 0.000 0.885 126 Q CB 0.985 29.682 28.738 -0.069 0.000 1.218 126 Q HN 0.645 nan 8.270 nan 0.000 0.405 127 S N 1.077 116.767 115.700 -0.016 0.000 2.400 127 S HA -0.180 4.287 4.470 -0.005 0.000 0.232 127 S C 1.881 176.470 174.600 -0.018 0.000 1.025 127 S CA 1.495 59.689 58.200 -0.010 0.000 0.993 127 S CB -0.138 63.059 63.200 -0.004 0.000 0.808 127 S HN 0.812 nan 8.310 nan 0.000 0.478 128 S N 0.879 116.562 115.700 -0.028 0.000 2.507 128 S HA 0.059 4.526 4.470 -0.005 0.000 0.235 128 S C 1.364 175.947 174.600 -0.028 0.000 0.988 128 S CA 0.513 58.695 58.200 -0.029 0.000 0.944 128 S CB -0.230 62.948 63.200 -0.037 0.000 0.762 128 S HN 0.247 nan 8.310 nan 0.000 0.526 129 L N 0.963 122.166 121.223 -0.032 0.000 2.554 129 L HA 0.371 4.708 4.340 -0.005 0.000 0.225 129 L C 2.192 179.052 176.870 -0.017 0.000 1.104 129 L CA 0.271 55.091 54.840 -0.032 0.000 0.866 129 L CB -0.474 41.555 42.059 -0.051 0.000 1.047 129 L HN 0.164 nan 8.230 nan 0.000 0.468 130 V N 0.947 120.854 119.914 -0.011 0.000 2.380 130 V HA -0.213 3.904 4.120 -0.005 0.000 0.251 130 V C -0.214 175.886 176.094 0.009 0.000 1.063 130 V CA 1.972 64.272 62.300 0.001 0.000 1.055 130 V CB -1.324 30.501 31.823 0.004 0.000 0.657 130 V HN 0.328 nan 8.190 nan 0.000 0.455 131 P HA -0.097 nan 4.420 nan 0.000 0.215 131 P C 1.699 179.011 177.300 0.021 0.000 1.157 131 P CA 1.892 64.998 63.100 0.011 0.000 0.863 131 P CB -0.137 31.566 31.700 0.004 0.000 0.787 132 A N -0.774 122.056 122.820 0.017 0.000 1.968 132 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 132 A C 2.082 179.707 177.584 0.068 0.000 1.169 132 A CA 1.162 53.218 52.037 0.031 0.000 0.638 132 A CB -1.578 17.425 19.000 0.004 0.000 0.812 132 A HN 0.152 nan 8.150 nan 0.000 0.446 133 L N -0.405 120.851 121.223 0.054 0.000 2.027 133 L HA -0.082 4.256 4.340 -0.005 0.000 0.206 133 L C 2.325 179.264 176.870 0.116 0.000 1.074 133 L CA 2.844 57.739 54.840 0.091 0.000 0.745 133 L CB -1.125 40.961 42.059 0.045 0.000 0.898 133 L HN 0.292 nan 8.230 nan 0.000 0.433 134 T N -0.344 114.247 114.554 0.062 0.000 2.788 134 T HA -0.150 4.198 4.350 -0.005 0.000 0.268 134 T C 1.517 176.239 174.700 0.035 0.000 1.044 134 T CA 1.490 63.611 62.100 0.036 0.000 1.139 134 T CB -0.332 68.547 68.868 0.019 0.000 0.867 134 T HN 0.419 nan 8.240 nan 0.000 0.454 135 D N 0.402 120.837 120.400 0.058 0.000 2.097 135 D HA -0.048 4.589 4.640 -0.005 0.000 0.195 135 D C 1.757 178.106 176.300 0.083 0.000 0.989 135 D CA 0.822 54.857 54.000 0.058 0.000 0.827 135 D CB -0.369 40.470 40.800 0.064 0.000 0.966 135 D HN 0.332 nan 8.370 nan 0.000 0.456 136 F N 1.644 121.592 119.950 -0.005 0.000 2.102 136 F HA -0.180 4.342 4.527 -0.007 0.000 0.298 136 F C 2.187 177.992 175.800 0.008 0.000 1.105 136 F CA 0.928 58.927 58.000 -0.002 0.000 1.239 136 F CB -0.521 38.474 39.000 -0.008 0.000 0.991 136 F HN -0.235 nan 8.300 nan 0.000 0.474 137 V N 1.303 121.118 119.914 -0.167 0.000 2.469 137 V HA -0.300 3.817 4.120 -0.005 0.000 0.251 137 V C 2.669 178.655 176.094 -0.180 0.000 1.064 137 V CA 2.247 64.408 62.300 -0.231 0.000 1.066 137 V CB -0.823 30.981 31.823 -0.031 0.000 0.667 137 V HN 0.366 nan 8.190 nan 0.000 0.461 138 R N 0.533 120.963 120.500 -0.118 0.000 2.115 138 R HA -0.126 4.212 4.340 -0.005 0.000 0.230 138 R C 2.398 178.645 176.300 -0.088 0.000 1.111 138 R CA 1.635 57.687 56.100 -0.079 0.000 0.976 138 R CB -0.196 30.076 30.300 -0.047 0.000 0.870 138 R HN 0.664 nan 8.270 nan 0.000 0.445 139 S N -0.546 115.068 115.700 -0.142 0.000 2.522 139 S HA -0.038 4.430 4.470 -0.005 0.000 0.227 139 S C 1.590 176.084 174.600 -0.177 0.000 0.986 139 S CA 0.642 58.767 58.200 -0.124 0.000 0.929 139 S CB 0.501 63.655 63.200 -0.077 0.000 0.769 139 S HN 0.282 nan 8.310 nan 0.000 0.529 140 V N -3.295 116.447 119.914 -0.286 0.000 3.451 140 V HA 0.402 4.519 4.120 -0.005 0.000 0.288 140 V C 0.522 176.508 176.094 -0.180 0.000 1.502 140 V CA -0.501 61.640 62.300 -0.265 0.000 1.026 140 V CB -0.747 30.802 31.823 -0.456 0.000 0.840 140 V HN 0.494 nan 8.190 nan 0.000 0.437 141 H N 3.703 122.644 119.070 -0.216 0.000 2.683 141 H HA 0.332 4.885 4.556 -0.005 0.000 0.339 141 H C -1.418 173.847 175.328 -0.105 0.000 1.081 141 H CA -0.886 55.052 56.048 -0.182 0.000 1.432 141 H CB 2.255 31.901 29.762 -0.194 0.000 1.462 141 H HN 0.196 nan 8.280 nan 0.000 0.557 142 P HA -0.134 nan 4.420 nan 0.000 0.222 142 P C 0.003 177.497 177.300 0.323 0.000 1.147 142 P CA 0.840 63.985 63.100 0.075 0.000 0.790 142 P CB 0.234 31.927 31.700 -0.011 0.000 0.780 143 Y N 1.144 121.608 120.300 0.274 0.000 2.326 143 Y HA 0.093 4.640 4.550 -0.005 0.000 0.333 143 Y C 2.079 177.983 175.900 0.006 0.000 1.240 143 Y CA -1.183 56.971 58.100 0.090 0.000 1.365 143 Y CB 0.095 38.562 38.460 0.011 0.000 1.289 143 Y HN -0.029 nan 8.280 nan 0.000 0.548 144 E N 0.735 120.995 120.200 0.100 0.000 2.028 144 E HA -0.017 4.330 4.350 -0.005 0.000 0.191 144 E C -0.413 176.195 176.600 0.013 0.000 0.988 144 E CA 1.130 57.549 56.400 0.032 0.000 0.799 144 E CB 0.090 29.784 29.700 -0.011 0.000 0.755 144 E HN 0.181 nan 8.360 nan 0.000 0.447 145 V N 1.639 121.549 119.914 -0.008 0.000 2.305 145 V HA 0.381 4.498 4.120 -0.005 0.000 0.275 145 V C -0.328 175.733 176.094 -0.056 0.000 1.020 145 V CA -0.689 61.588 62.300 -0.038 0.000 0.811 145 V CB 0.898 32.690 31.823 -0.051 0.000 1.031 145 V HN 0.191 nan 8.190 nan 0.000 0.439 146 A N 3.427 126.163 122.820 -0.141 0.000 2.425 146 A HA 0.412 4.729 4.320 -0.005 0.000 0.249 146 A C 0.391 177.850 177.584 -0.208 0.000 1.084 146 A CA -0.182 51.650 52.037 -0.342 0.000 0.781 146 A CB 0.329 18.926 19.000 -0.673 0.000 1.019 146 A HN 0.812 nan 8.150 nan 0.000 0.490 147 E N 1.870 121.961 120.200 -0.182 0.000 2.180 147 E HA 0.422 4.769 4.350 -0.005 0.000 0.283 147 E C -1.447 175.115 176.600 -0.064 0.000 1.061 147 E CA -0.089 56.261 56.400 -0.085 0.000 0.861 147 E CB 0.481 30.159 29.700 -0.038 0.000 1.056 147 E HN 0.332 nan 8.360 nan 0.000 0.407 148 V N 7.345 127.242 119.914 -0.027 0.000 2.532 148 V HA 0.330 4.447 4.120 -0.005 0.000 0.294 148 V C -0.227 175.891 176.094 0.039 0.000 1.036 148 V CA -0.696 61.609 62.300 0.008 0.000 0.876 148 V CB 1.130 32.944 31.823 -0.014 0.000 1.012 148 V HN 0.601 nan 8.190 nan 0.000 0.432 149 I N 1.754 122.380 120.570 0.093 0.000 2.608 149 I HA 1.049 5.217 4.170 -0.005 0.000 0.295 149 I C -0.282 175.923 176.117 0.146 0.000 1.049 149 I CA -0.880 60.483 61.300 0.107 0.000 1.063 149 I CB 2.376 40.442 38.000 0.109 0.000 1.248 149 I HN 0.566 nan 8.210 nan 0.000 0.424 150 A N 6.916 129.799 122.820 0.106 0.000 2.355 150 A HA 0.865 5.182 4.320 -0.005 0.000 0.317 150 A C -0.983 176.664 177.584 0.106 0.000 1.094 150 A CA -0.648 51.446 52.037 0.095 0.000 0.764 150 A CB 1.386 20.415 19.000 0.048 0.000 1.230 150 A HN 0.767 nan 8.150 nan 0.000 0.448 151 L N 2.932 124.231 121.223 0.126 0.000 2.341 151 L HA 0.499 4.837 4.340 -0.005 0.000 0.278 151 L C -2.478 174.448 176.870 0.095 0.000 1.005 151 L CA -2.159 52.755 54.840 0.123 0.000 0.818 151 L CB 2.316 44.487 42.059 0.185 0.000 1.259 151 L HN 0.427 nan 8.230 nan 0.000 0.418 152 P HA 0.148 nan 4.420 nan 0.000 0.279 152 P C -0.702 176.664 177.300 0.109 0.000 1.239 152 P CA -0.356 62.794 63.100 0.084 0.000 0.789 152 P CB 1.118 32.857 31.700 0.064 0.000 0.933 153 V N 4.365 124.364 119.914 0.142 0.000 2.385 153 V HA 0.069 4.186 4.120 -0.005 0.000 0.269 153 V C 1.343 177.594 176.094 0.262 0.000 1.043 153 V CA 0.165 62.565 62.300 0.167 0.000 0.906 153 V CB 0.810 32.715 31.823 0.136 0.000 0.995 153 V HN 0.559 nan 8.190 nan 0.000 0.467 154 E N 3.091 123.417 120.200 0.209 0.000 2.190 154 E HA 0.098 4.445 4.350 -0.005 0.000 0.191 154 E C 0.349 177.142 176.600 0.322 0.000 0.978 154 E CA 0.611 57.150 56.400 0.232 0.000 0.839 154 E CB 0.540 30.323 29.700 0.138 0.000 0.787 154 E HN 0.771 nan 8.360 nan 0.000 0.473 155 Q N -1.405 118.529 119.800 0.223 0.000 2.615 155 Q HA 0.655 4.992 4.340 -0.005 0.000 0.298 155 Q C -0.268 175.779 176.000 0.079 0.000 1.023 155 Q CA -0.689 55.239 55.803 0.207 0.000 0.768 155 Q CB 2.830 31.685 28.738 0.196 0.000 1.500 155 Q HN 0.131 nan 8.270 nan 0.000 0.441 156 G N 0.774 109.660 108.800 0.143 0.000 2.345 156 G HA2 0.041 3.998 3.960 -0.005 0.000 0.285 156 G HA3 0.041 3.998 3.960 -0.005 0.000 0.285 156 G C -1.819 173.203 174.900 0.205 0.000 1.297 156 G CA -0.998 44.156 45.100 0.091 0.000 0.875 156 G HN 0.449 nan 8.290 nan 0.000 0.506 157 N N 0.631 119.420 118.700 0.148 0.000 2.405 157 N HA 0.353 5.090 4.740 -0.005 0.000 0.260 157 N C 1.268 176.983 175.510 0.341 0.000 1.152 157 N CA -0.513 52.641 53.050 0.174 0.000 0.948 157 N CB -0.053 38.487 38.487 0.088 0.000 1.111 157 N HN 0.282 nan 8.380 nan 0.000 0.485 158 F N 4.732 124.694 119.950 0.021 0.000 2.091 158 F HA -0.102 4.423 4.527 -0.003 0.000 0.299 158 F C -0.212 175.633 175.800 0.075 0.000 1.103 158 F CA 0.866 58.889 58.000 0.039 0.000 1.228 158 F CB -1.869 37.173 39.000 0.071 0.000 0.984 158 F HN 0.548 nan 8.300 nan 0.000 0.477 159 P HA -0.226 nan 4.420 nan 0.000 0.220 159 P C 1.623 179.067 177.300 0.239 0.000 1.148 159 P CA 1.525 64.752 63.100 0.211 0.000 0.803 159 P CB -0.368 31.423 31.700 0.152 0.000 0.782 160 Y N 0.780 121.161 120.300 0.135 0.000 2.220 160 Y HA -0.095 4.453 4.550 -0.003 0.000 0.291 160 Y C 2.223 178.254 175.900 0.219 0.000 1.129 160 Y CA 1.039 59.240 58.100 0.170 0.000 1.161 160 Y CB -0.925 37.585 38.460 0.083 0.000 0.997 160 Y HN -0.287 nan 8.280 nan 0.000 0.522 161 L N 0.918 122.188 121.223 0.078 0.000 2.083 161 L HA -0.241 4.096 4.340 -0.005 0.000 0.209 161 L C 2.521 179.364 176.870 -0.044 0.000 1.083 161 L CA 1.865 56.644 54.840 -0.101 0.000 0.752 161 L CB -1.640 40.210 42.059 -0.348 0.000 0.899 161 L HN 0.421 nan 8.230 nan 0.000 0.433 162 Q N -1.647 118.181 119.800 0.046 0.000 2.084 162 Q HA -0.268 4.069 4.340 -0.005 0.000 0.202 162 Q C 2.299 178.315 176.000 0.026 0.000 0.978 162 Q CA 1.916 57.751 55.803 0.054 0.000 0.844 162 Q CB -0.301 28.500 28.738 0.105 0.000 0.898 162 Q HN 0.550 nan 8.270 nan 0.000 0.426 163 W N 0.449 121.672 121.300 -0.128 0.000 2.355 163 W HA -0.208 4.451 4.660 -0.001 0.000 0.309 163 W C 1.777 178.172 176.519 -0.207 0.000 1.206 163 W CA 1.583 58.835 57.345 -0.154 0.000 1.284 163 W CB -0.562 28.796 29.460 -0.170 0.000 1.145 163 W HN -0.062 nan 8.180 nan 0.000 0.502 164 V N 1.778 121.376 119.914 -0.526 0.000 2.282 164 V HA -0.374 3.743 4.120 -0.005 0.000 0.249 164 V C 2.664 178.451 176.094 -0.513 0.000 1.057 164 V CA 2.592 64.464 62.300 -0.714 0.000 1.032 164 V CB -1.117 30.453 31.823 -0.422 0.000 0.645 164 V HN 0.336 nan 8.190 nan 0.000 0.447 165 R N -0.453 119.867 120.500 -0.300 0.000 2.115 165 R HA -0.159 4.178 4.340 -0.005 0.000 0.230 165 R C 2.304 178.473 176.300 -0.217 0.000 1.111 165 R CA 1.516 57.493 56.100 -0.205 0.000 0.976 165 R CB -0.134 30.103 30.300 -0.105 0.000 0.870 165 R HN 0.633 nan 8.270 nan 0.000 0.445 166 Q N 0.211 119.866 119.800 -0.241 0.000 2.079 166 Q HA -0.082 4.255 4.340 -0.005 0.000 0.200 166 Q C 1.981 177.834 176.000 -0.245 0.000 0.974 166 Q CA 1.713 57.402 55.803 -0.190 0.000 0.840 166 Q CB 0.044 28.713 28.738 -0.116 0.000 0.898 166 Q HN 0.376 nan 8.270 nan 0.000 0.430 167 V N -0.971 118.685 119.914 -0.429 0.000 3.592 167 V HA 0.043 4.160 4.120 -0.005 0.000 0.272 167 V C 0.756 176.665 176.094 -0.308 0.000 1.228 167 V CA 0.679 62.748 62.300 -0.386 0.000 1.173 167 V CB -1.267 30.206 31.823 -0.583 0.000 0.873 167 V HN 0.278 nan 8.190 nan 0.000 0.476 168 T N 0.000 114.387 114.554 -0.278 0.000 3.816 168 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 168 T CA 0.000 61.975 62.100 -0.208 0.000 1.349 168 T CB 0.000 68.737 68.868 -0.218 0.000 0.612 168 T HN 0.000 nan 8.240 nan 0.000 0.658