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 1yv7_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN IMSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFSVTcE NQAPVHFVGV DATA SEQUENCE G 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.440 176.300 0.234 0.000 2.045 2 D CA 0.000 54.058 54.000 0.097 0.000 0.868 2 D CB 0.000 40.854 40.800 0.090 0.000 0.688 3 W N 0.686 121.998 121.300 0.019 0.000 2.363 3 W HA -0.150 4.508 4.660 -0.003 0.000 0.296 3 W C 0.928 177.523 176.519 0.127 0.000 1.212 3 W CA 0.446 57.827 57.345 0.061 0.000 1.260 3 W CB 0.051 29.521 29.460 0.017 0.000 1.131 3 W HN 0.406 nan 8.180 nan 0.000 0.530 4 L N 0.892 122.164 121.223 0.081 0.000 2.093 4 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 4 L C 2.155 178.972 176.870 -0.088 0.000 1.085 4 L CA 2.101 56.870 54.840 -0.118 0.000 0.755 4 L CB -0.935 41.108 42.059 -0.025 0.000 0.904 4 L HN -0.083 nan 8.230 nan 0.000 0.435 5 T N -0.525 114.035 114.554 0.011 0.000 2.857 5 T HA -0.191 4.159 4.350 -0.001 0.000 0.266 5 T C 1.520 176.229 174.700 0.014 0.000 1.048 5 T CA 1.216 63.311 62.100 -0.009 0.000 1.139 5 T CB -0.378 68.499 68.868 0.014 0.000 0.874 5 T HN 0.346 nan 8.240 nan 0.000 0.455 6 F N 2.047 121.993 119.950 -0.007 0.000 2.161 6 F HA -0.167 4.357 4.527 -0.005 0.000 0.300 6 F C 2.442 178.226 175.800 -0.025 0.000 1.089 6 F CA 1.387 59.447 58.000 0.100 0.000 1.282 6 F CB -0.266 38.868 39.000 0.223 0.000 1.010 6 F HN 0.136 nan 8.300 nan 0.000 0.485 7 Q N 0.172 119.921 119.800 -0.086 0.000 2.050 7 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 7 Q C 2.207 178.088 176.000 -0.200 0.000 0.980 7 Q CA 1.897 57.542 55.803 -0.264 0.000 0.840 7 Q CB -0.247 28.198 28.738 -0.489 0.000 0.898 7 Q HN 0.396 nan 8.270 nan 0.000 0.424 8 K N 0.728 121.021 120.400 -0.178 0.000 2.063 8 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 8 K C 1.853 178.369 176.600 -0.140 0.000 1.048 8 K CA 1.229 57.431 56.287 -0.141 0.000 0.928 8 K CB 0.100 32.508 32.500 -0.152 0.000 0.713 8 K HN 0.041 nan 8.250 nan 0.000 0.442 9 K N -0.984 119.241 120.400 -0.292 0.000 2.314 9 K HA 0.003 4.323 4.320 -0.001 0.000 0.198 9 K C 0.936 176.999 176.600 -0.896 0.000 1.045 9 K CA 0.722 56.716 56.287 -0.488 0.000 0.988 9 K CB 0.375 32.462 32.500 -0.689 0.000 0.783 9 K HN 0.269 nan 8.250 nan 0.000 0.484 10 H N -1.413 117.389 119.070 -0.448 0.000 3.540 10 H HA 0.275 4.831 4.556 0.001 0.000 0.259 10 H C -0.232 174.918 175.328 -0.295 0.000 1.197 10 H CA -0.133 55.538 56.048 -0.628 0.000 1.136 10 H CB 1.078 30.174 29.762 -1.110 0.000 1.605 10 H HN -0.039 nan 8.280 nan 0.000 0.657 11 I N 1.463 122.010 120.570 -0.038 0.000 2.404 11 I HA 0.229 4.398 4.170 -0.001 0.000 0.293 11 I C 0.016 176.213 176.117 0.134 0.000 0.992 11 I CA -0.310 61.035 61.300 0.075 0.000 1.149 11 I CB 2.386 40.419 38.000 0.055 0.000 1.315 11 I HN -0.092 nan 8.210 nan 0.000 0.446 12 T N 3.995 118.655 114.554 0.177 0.000 2.893 12 T HA 0.315 4.665 4.350 -0.001 0.000 0.293 12 T C 0.482 175.309 174.700 0.211 0.000 1.027 12 T CA -0.663 61.512 62.100 0.124 0.000 0.988 12 T CB 1.060 69.933 68.868 0.008 0.000 1.043 12 T HN 0.542 nan 8.240 nan 0.000 0.461 13 N N 2.019 120.803 118.700 0.140 0.000 2.467 13 N HA 0.063 4.803 4.740 -0.001 0.000 0.184 13 N C 0.269 175.943 175.510 0.273 0.000 1.106 13 N CA 0.282 53.453 53.050 0.201 0.000 0.892 13 N CB 0.621 39.164 38.487 0.093 0.000 0.969 13 N HN 0.625 nan 8.380 nan 0.000 0.454 14 T N -0.701 113.906 114.554 0.089 0.000 2.912 14 T HA 0.299 4.649 4.350 -0.001 0.000 0.299 14 T C 0.770 175.211 174.700 -0.433 0.000 1.052 14 T CA -0.652 61.335 62.100 -0.189 0.000 0.996 14 T CB 2.015 70.784 68.868 -0.165 0.000 1.070 14 T HN -0.130 nan 8.240 nan 0.000 0.465 15 R N 1.531 121.538 120.500 -0.821 0.000 2.148 15 R HA 0.019 4.359 4.340 -0.001 0.000 0.223 15 R C -0.149 175.939 176.300 -0.353 0.000 1.088 15 R CA 0.896 56.604 56.100 -0.655 0.000 0.985 15 R CB 0.144 30.006 30.300 -0.729 0.000 0.880 15 R HN 0.643 nan 8.270 nan 0.000 0.451 16 D N 1.708 121.920 120.400 -0.314 0.000 2.631 16 D HA 0.068 4.708 4.640 -0.001 0.000 0.227 16 D C -0.495 175.664 176.300 -0.236 0.000 1.146 16 D CA 0.035 53.897 54.000 -0.230 0.000 1.009 16 D CB 0.770 41.458 40.800 -0.186 0.000 1.057 16 D HN -0.138 nan 8.370 nan 0.000 0.509 17 V N 1.616 121.359 119.914 -0.284 0.000 2.585 17 V HA -0.093 4.027 4.120 -0.001 0.000 0.296 17 V C 1.001 176.920 176.094 -0.291 0.000 1.035 17 V CA 0.042 62.113 62.300 -0.381 0.000 1.084 17 V CB 0.986 32.433 31.823 -0.626 0.000 0.953 17 V HN 0.295 nan 8.190 nan 0.000 0.483 18 D N 3.909 124.150 120.400 -0.265 0.000 2.517 18 D HA 0.130 4.770 4.640 -0.001 0.000 0.220 18 D C 1.048 177.225 176.300 -0.205 0.000 1.158 18 D CA -0.150 53.739 54.000 -0.184 0.000 0.992 18 D CB 0.326 41.040 40.800 -0.143 0.000 1.058 18 D HN 0.654 nan 8.370 nan 0.000 0.516 19 c N 1.575 120.048 118.600 -0.212 0.000 2.401 19 c HA -0.148 4.422 4.570 -0.001 0.000 0.276 19 c C 1.954 175.939 174.090 -0.176 0.000 1.233 19 c CA 0.357 56.521 56.329 -0.274 0.000 1.753 19 c CB -0.311 42.068 42.510 -0.219 0.000 2.029 19 c HN 0.574 nan 8.230 nan 0.000 0.478 20 D N 0.386 120.782 120.400 -0.007 0.000 2.310 20 D HA -0.072 4.568 4.640 -0.001 0.000 0.212 20 D C 1.905 178.219 176.300 0.025 0.000 0.965 20 D CA 0.824 54.880 54.000 0.092 0.000 0.879 20 D CB -0.470 40.385 40.800 0.092 0.000 0.921 20 D HN 0.511 nan 8.370 nan 0.000 0.510 21 N N 0.675 119.352 118.700 -0.038 0.000 2.240 21 N HA -0.015 4.725 4.740 -0.001 0.000 0.187 21 N C 1.788 177.277 175.510 -0.034 0.000 1.042 21 N CA 0.184 53.214 53.050 -0.033 0.000 0.861 21 N CB -0.201 38.253 38.487 -0.054 0.000 1.026 21 N HN 0.119 nan 8.380 nan 0.000 0.441 22 I N 0.757 121.275 120.570 -0.087 0.000 2.286 22 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 22 I C 1.683 177.820 176.117 0.032 0.000 1.115 22 I CA 1.027 62.305 61.300 -0.038 0.000 1.392 22 I CB 0.039 37.954 38.000 -0.143 0.000 1.065 22 I HN 0.136 nan 8.210 nan 0.000 0.418 23 M N -0.065 119.438 119.600 -0.162 0.000 2.557 23 M HA -0.037 4.443 4.480 -0.001 0.000 0.259 23 M C 2.206 178.543 176.300 0.061 0.000 1.086 23 M CA 1.139 56.324 55.300 -0.191 0.000 1.096 23 M CB -1.141 31.025 32.600 -0.723 0.000 1.424 23 M HN 0.440 nan 8.290 nan 0.000 0.488 24 S N -1.023 114.726 115.700 0.082 0.000 2.548 24 S HA 0.020 4.490 4.470 -0.001 0.000 0.215 24 S C 1.081 175.741 174.600 0.100 0.000 0.976 24 S CA -0.010 58.255 58.200 0.109 0.000 0.908 24 S CB -0.848 62.407 63.200 0.091 0.000 0.781 24 S HN 0.533 nan 8.310 nan 0.000 0.519 25 T N 0.585 115.204 114.554 0.108 0.000 2.748 25 T HA 0.260 4.610 4.350 -0.001 0.000 0.304 25 T C 0.825 175.568 174.700 0.072 0.000 1.041 25 T CA -0.191 61.955 62.100 0.077 0.000 1.033 25 T CB 0.086 68.992 68.868 0.063 0.000 0.995 25 T HN 0.308 nan 8.240 nan 0.000 0.536 26 N N -0.320 118.399 118.700 0.032 0.000 2.244 26 N HA -0.061 4.679 4.740 -0.001 0.000 0.183 26 N C 1.725 177.249 175.510 0.023 0.000 1.016 26 N CA 0.458 53.536 53.050 0.048 0.000 0.866 26 N CB -0.286 38.212 38.487 0.018 0.000 0.980 26 N HN 0.456 nan 8.380 nan 0.000 0.430 27 L N 0.071 121.214 121.223 -0.134 0.000 2.081 27 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 27 L C 1.005 177.580 176.870 -0.492 0.000 1.080 27 L CA 1.830 56.449 54.840 -0.368 0.000 0.754 27 L CB -0.308 41.359 42.059 -0.653 0.000 0.893 27 L HN 0.090 nan 8.230 nan 0.000 0.433 28 F N -1.069 118.820 119.950 -0.102 0.000 2.694 28 F HA 0.168 4.693 4.527 -0.003 0.000 0.292 28 F C 0.800 176.194 175.800 -0.678 0.000 1.121 28 F CA 0.189 57.983 58.000 -0.342 0.000 1.352 28 F CB -0.755 38.103 39.000 -0.235 0.000 1.107 28 F HN 0.441 nan 8.300 nan 0.000 0.597 29 H N -2.420 116.736 119.070 0.145 0.000 2.557 29 H HA -0.279 4.275 4.556 -0.002 0.000 0.319 29 H C 0.612 176.020 175.328 0.134 0.000 1.102 29 H CA -0.438 55.673 56.048 0.105 0.000 1.126 29 H CB -2.858 26.937 29.762 0.055 0.000 1.498 29 H HN 0.266 nan 8.280 nan 0.000 0.411 30 c N -1.073 117.598 118.600 0.117 0.000 4.356 30 c HA -0.265 4.305 4.570 -0.001 0.000 0.296 30 c C 1.533 175.725 174.090 0.169 0.000 1.424 30 c CA 1.030 57.477 56.329 0.197 0.000 2.000 30 c CB -2.223 40.389 42.510 0.169 0.000 1.262 30 c HN 1.047 nan 8.230 nan 0.000 0.789 31 K N 0.419 120.845 120.400 0.043 0.000 2.132 31 K HA 0.230 4.550 4.320 -0.001 0.000 0.240 31 K C 0.756 177.449 176.600 0.155 0.000 1.036 31 K CA 0.293 56.615 56.287 0.059 0.000 0.888 31 K CB 0.679 33.150 32.500 -0.048 0.000 1.071 31 K HN 0.130 nan 8.250 nan 0.000 0.502 32 D N -0.162 120.306 120.400 0.115 0.000 2.178 32 D HA -0.060 4.579 4.640 -0.001 0.000 0.202 32 D C 0.108 176.508 176.300 0.167 0.000 0.974 32 D CA 1.450 55.524 54.000 0.123 0.000 0.841 32 D CB 0.155 40.995 40.800 0.066 0.000 0.953 32 D HN 0.481 nan 8.370 nan 0.000 0.478 33 K N -0.742 119.709 120.400 0.084 0.000 2.587 33 K HA 0.376 4.696 4.320 -0.001 0.000 0.276 33 K C -2.042 174.490 176.600 -0.113 0.000 0.956 33 K CA -0.647 55.652 56.287 0.020 0.000 0.857 33 K CB 1.835 34.352 32.500 0.028 0.000 1.431 33 K HN -0.126 nan 8.250 nan 0.000 0.420 34 N N 0.200 118.760 118.700 -0.233 0.000 2.446 34 N HA 0.338 5.078 4.740 -0.001 0.000 0.272 34 N C -2.145 173.046 175.510 -0.532 0.000 1.127 34 N CA -0.297 52.479 53.050 -0.457 0.000 0.896 34 N CB 2.508 40.500 38.487 -0.825 0.000 1.658 34 N HN 0.406 nan 8.380 nan 0.000 0.483 35 T N 2.717 116.883 114.554 -0.646 0.000 2.771 35 T HA 0.515 4.865 4.350 -0.001 0.000 0.281 35 T C -0.952 173.264 174.700 -0.808 0.000 0.982 35 T CA -0.085 61.651 62.100 -0.607 0.000 0.978 35 T CB 0.010 68.420 68.868 -0.764 0.000 0.930 35 T HN 0.244 nan 8.240 nan 0.000 0.447 36 F N 2.385 122.148 119.950 -0.312 0.000 2.450 36 F HA 0.598 5.127 4.527 0.004 0.000 0.332 36 F C 0.314 176.026 175.800 -0.147 0.000 1.093 36 F CA -1.150 56.707 58.000 -0.238 0.000 1.003 36 F CB 1.113 39.997 39.000 -0.192 0.000 1.151 36 F HN 0.336 nan 8.300 nan 0.000 0.474 37 I N 3.225 123.835 120.570 0.067 0.000 2.339 37 I HA 0.134 4.303 4.170 -0.001 0.000 0.290 37 I C -1.103 175.189 176.117 0.292 0.000 0.994 37 I CA -0.898 60.478 61.300 0.127 0.000 1.191 37 I CB 1.045 39.042 38.000 -0.005 0.000 1.343 37 I HN 0.481 nan 8.210 nan 0.000 0.458 38 Y N 7.738 128.183 120.300 0.240 0.000 2.595 38 Y HA 0.567 5.116 4.550 -0.002 0.000 0.347 38 Y C -0.014 176.076 175.900 0.316 0.000 1.025 38 Y CA -0.179 58.050 58.100 0.216 0.000 1.295 38 Y CB 0.443 38.997 38.460 0.156 0.000 1.147 38 Y HN 0.604 nan 8.280 nan 0.000 0.515 39 S N 5.927 121.597 115.700 -0.050 0.000 2.595 39 S HA 0.563 5.033 4.470 -0.001 0.000 0.270 39 S C -1.314 173.303 174.600 0.028 0.000 1.145 39 S CA -1.145 57.047 58.200 -0.013 0.000 0.825 39 S CB 0.919 64.336 63.200 0.363 0.000 1.107 39 S HN 0.718 nan 8.310 nan 0.000 0.461 40 R N 1.387 121.915 120.500 0.046 0.000 2.707 40 R HA 0.287 4.627 4.340 -0.001 0.000 0.270 40 R C -1.878 174.534 176.300 0.188 0.000 1.083 40 R CA -1.609 54.543 56.100 0.087 0.000 1.182 40 R CB -0.188 30.157 30.300 0.075 0.000 1.084 40 R HN 0.451 nan 8.270 nan 0.000 0.528 41 P HA -0.088 nan 4.420 nan 0.000 0.219 41 P C 0.295 177.833 177.300 0.396 0.000 1.150 41 P CA 1.091 64.398 63.100 0.345 0.000 0.814 41 P CB 0.263 32.152 31.700 0.315 0.000 0.787 42 E N -0.023 120.333 120.200 0.260 0.000 2.077 42 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 42 E C -0.501 176.205 176.600 0.175 0.000 0.989 42 E CA 1.678 58.193 56.400 0.191 0.000 0.800 42 E CB -2.374 27.402 29.700 0.126 0.000 0.746 42 E HN 0.397 nan 8.360 nan 0.000 0.452 43 P HA -0.095 nan 4.420 nan 0.000 0.218 43 P C 1.206 178.721 177.300 0.358 0.000 1.149 43 P CA 0.815 64.065 63.100 0.250 0.000 0.817 43 P CB 0.161 32.022 31.700 0.268 0.000 0.785 44 V N 0.081 120.226 119.914 0.385 0.000 2.379 44 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 44 V C 2.427 178.593 176.094 0.119 0.000 1.044 44 V CA 1.567 64.051 62.300 0.306 0.000 1.036 44 V CB -0.870 31.223 31.823 0.450 0.000 0.664 44 V HN 0.118 nan 8.190 nan 0.000 0.453 45 K N 0.297 120.727 120.400 0.049 0.000 2.148 45 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 45 K C 2.132 178.602 176.600 -0.218 0.000 1.050 45 K CA 1.282 57.359 56.287 -0.349 0.000 0.942 45 K CB -0.249 31.942 32.500 -0.515 0.000 0.724 45 K HN 0.440 nan 8.250 nan 0.000 0.446 46 A N 1.161 123.941 122.820 -0.066 0.000 2.070 46 A HA -0.122 4.198 4.320 -0.001 0.000 0.220 46 A C 1.883 179.432 177.584 -0.057 0.000 1.159 46 A CA 1.017 53.024 52.037 -0.050 0.000 0.656 46 A CB -0.535 18.471 19.000 0.011 0.000 0.800 46 A HN 0.318 nan 8.150 nan 0.000 0.453 47 I N -0.859 119.679 120.570 -0.053 0.000 2.248 47 I HA -0.319 3.850 4.170 -0.001 0.000 0.248 47 I C 1.476 177.528 176.117 -0.109 0.000 1.107 47 I CA 1.051 62.306 61.300 -0.073 0.000 1.373 47 I CB -0.222 37.714 38.000 -0.107 0.000 1.055 47 I HN 0.360 nan 8.210 nan 0.000 0.418 48 c N 0.495 119.005 118.600 -0.151 0.000 2.693 48 c HA 0.122 4.692 4.570 -0.001 0.000 0.286 48 c C 1.221 175.228 174.090 -0.139 0.000 1.277 48 c CA -0.811 55.423 56.329 -0.158 0.000 1.705 48 c CB -1.654 40.726 42.510 -0.216 0.000 1.879 48 c HN 0.234 nan 8.230 nan 0.000 0.607 49 K N 1.103 121.433 120.400 -0.117 0.000 2.451 49 K HA 0.328 4.648 4.320 -0.001 0.000 0.280 49 K C 1.311 177.863 176.600 -0.079 0.000 1.020 49 K CA 1.277 57.504 56.287 -0.098 0.000 1.008 49 K CB -0.015 32.439 32.500 -0.076 0.000 0.917 49 K HN 0.490 nan 8.250 nan 0.000 0.478 50 G N 3.759 112.514 108.800 -0.075 0.000 2.179 50 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.260 50 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.260 50 G C 0.035 174.900 174.900 -0.059 0.000 0.977 50 G CA 0.104 45.168 45.100 -0.060 0.000 0.641 50 G HN 0.534 nan 8.290 nan 0.000 0.533 51 I N 2.004 122.532 120.570 -0.071 0.000 2.297 51 I HA 0.325 4.495 4.170 -0.001 0.000 0.291 51 I C 1.330 177.410 176.117 -0.063 0.000 1.033 51 I CA -0.776 60.486 61.300 -0.064 0.000 1.253 51 I CB 0.719 38.675 38.000 -0.073 0.000 1.396 51 I HN -0.098 nan 8.210 nan 0.000 0.476 52 I N 4.343 124.885 120.570 -0.048 0.000 2.594 52 I HA 0.130 4.299 4.170 -0.001 0.000 0.237 52 I C 1.547 177.644 176.117 -0.034 0.000 1.071 52 I CA 0.566 61.841 61.300 -0.042 0.000 1.427 52 I CB -0.788 37.193 38.000 -0.033 0.000 1.218 52 I HN 0.481 nan 8.210 nan 0.000 0.444 53 A N 1.221 124.025 122.820 -0.026 0.000 2.407 53 A HA 0.251 4.571 4.320 -0.001 0.000 0.248 53 A C 0.628 178.201 177.584 -0.018 0.000 1.082 53 A CA -0.061 51.965 52.037 -0.018 0.000 0.785 53 A CB -0.144 18.848 19.000 -0.013 0.000 1.020 53 A HN 0.377 nan 8.150 nan 0.000 0.489 54 S N 1.201 116.896 115.700 -0.007 0.000 2.642 54 S HA 0.191 4.661 4.470 -0.001 0.000 0.308 54 S C 0.144 174.740 174.600 -0.008 0.000 1.255 54 S CA 0.655 58.855 58.200 -0.001 0.000 1.057 54 S CB -0.031 63.182 63.200 0.022 0.000 0.785 54 S HN 0.708 nan 8.310 nan 0.000 0.500 55 K N 2.599 122.990 120.400 -0.015 0.000 2.557 55 K HA 0.188 4.507 4.320 -0.001 0.000 0.261 55 K C -1.429 175.154 176.600 -0.029 0.000 0.932 55 K CA -0.513 55.761 56.287 -0.022 0.000 0.829 55 K CB 1.224 33.705 32.500 -0.032 0.000 1.358 55 K HN 0.679 nan 8.250 nan 0.000 0.430 56 N N 1.813 120.495 118.700 -0.029 0.000 2.514 56 N HA 0.318 5.058 4.740 -0.001 0.000 0.277 56 N C -1.232 174.245 175.510 -0.054 0.000 1.126 56 N CA -0.542 52.484 53.050 -0.039 0.000 0.978 56 N CB 1.605 40.070 38.487 -0.037 0.000 1.106 56 N HN 0.098 nan 8.380 nan 0.000 0.461 57 V N 2.723 122.593 119.914 -0.073 0.000 2.709 57 V HA 0.314 4.434 4.120 -0.001 0.000 0.308 57 V C -0.667 175.359 176.094 -0.112 0.000 1.062 57 V CA -0.807 61.442 62.300 -0.085 0.000 0.901 57 V CB 2.035 33.802 31.823 -0.093 0.000 1.003 57 V HN 0.437 nan 8.190 nan 0.000 0.425 58 L N 4.888 126.046 121.223 -0.108 0.000 2.275 58 L HA 0.649 4.989 4.340 -0.001 0.000 0.288 58 L C 0.795 177.567 176.870 -0.162 0.000 1.046 58 L CA 0.435 55.196 54.840 -0.132 0.000 0.805 58 L CB 1.697 43.705 42.059 -0.085 0.000 1.193 58 L HN 0.926 nan 8.230 nan 0.000 0.426 59 T N 0.224 114.617 114.554 -0.269 0.000 2.903 59 T HA 0.040 4.390 4.350 -0.001 0.000 0.314 59 T C 1.017 175.653 174.700 -0.106 0.000 1.078 59 T CA 0.320 62.280 62.100 -0.234 0.000 1.114 59 T CB 0.694 69.338 68.868 -0.374 0.000 0.987 59 T HN 0.783 nan 8.240 nan 0.000 0.548 60 T N 0.909 115.431 114.554 -0.053 0.000 2.976 60 T HA 0.146 4.495 4.350 -0.001 0.000 0.257 60 T C 0.974 175.655 174.700 -0.031 0.000 1.051 60 T CA 0.388 62.465 62.100 -0.039 0.000 1.141 60 T CB -0.242 68.605 68.868 -0.036 0.000 0.881 60 T HN 0.634 nan 8.240 nan 0.000 0.461 61 S N 1.444 117.134 115.700 -0.017 0.000 2.693 61 S HA 0.428 4.898 4.470 -0.001 0.000 0.276 61 S C -0.299 174.282 174.600 -0.032 0.000 1.192 61 S CA -0.792 57.360 58.200 -0.081 0.000 0.994 61 S CB 1.202 64.274 63.200 -0.214 0.000 1.012 61 S HN 0.464 nan 8.310 nan 0.000 0.550 62 E N 0.104 120.235 120.200 -0.115 0.000 2.248 62 E HA 0.490 4.839 4.350 -0.001 0.000 0.272 62 E C -1.317 175.202 176.600 -0.134 0.000 1.008 62 E CA -0.235 56.170 56.400 0.008 0.000 0.856 62 E CB 0.975 30.660 29.700 -0.026 0.000 1.120 62 E HN 0.351 nan 8.360 nan 0.000 0.397 63 F N 0.133 120.138 119.950 0.093 0.000 2.603 63 F HA 0.293 4.821 4.527 0.001 0.000 0.317 63 F C -0.513 175.387 175.800 0.167 0.000 1.066 63 F CA -0.908 57.188 58.000 0.161 0.000 0.941 63 F CB 0.931 40.203 39.000 0.455 0.000 1.291 63 F HN 0.331 nan 8.300 nan 0.000 0.472 64 Y N 2.905 123.455 120.300 0.415 0.000 2.393 64 Y HA 0.445 4.994 4.550 -0.001 0.000 0.338 64 Y C -0.104 175.997 175.900 0.336 0.000 1.029 64 Y CA -0.260 58.042 58.100 0.336 0.000 1.239 64 Y CB 0.315 39.013 38.460 0.396 0.000 1.170 64 Y HN 0.173 nan 8.280 nan 0.000 0.515 65 L N 2.706 124.181 121.223 0.421 0.000 2.334 65 L HA 0.557 4.897 4.340 -0.001 0.000 0.276 65 L C -0.225 176.755 176.870 0.184 0.000 1.014 65 L CA -0.657 54.341 54.840 0.264 0.000 0.815 65 L CB 1.816 44.005 42.059 0.215 0.000 1.268 65 L HN 0.437 nan 8.230 nan 0.000 0.428 66 S N 1.263 117.046 115.700 0.138 0.000 2.733 66 S HA 0.331 4.801 4.470 -0.001 0.000 0.307 66 S C -1.072 173.591 174.600 0.105 0.000 1.127 66 S CA -0.772 57.480 58.200 0.087 0.000 1.097 66 S CB 0.970 64.190 63.200 0.033 0.000 1.003 66 S HN 0.435 nan 8.310 nan 0.000 0.477 67 D N 1.681 122.116 120.400 0.059 0.000 2.177 67 D HA 0.291 4.931 4.640 -0.001 0.000 0.247 67 D C -0.559 175.761 176.300 0.033 0.000 1.063 67 D CA -0.208 53.811 54.000 0.031 0.000 0.867 67 D CB 1.484 42.296 40.800 0.021 0.000 1.168 67 D HN 0.388 nan 8.370 nan 0.000 0.445 68 c N 3.183 121.788 118.600 0.007 0.000 2.239 68 c HA 0.342 4.912 4.570 -0.001 0.000 0.325 68 c C 0.083 174.236 174.090 0.104 0.000 1.231 68 c CA -0.902 55.416 56.329 -0.018 0.000 1.652 68 c CB -0.847 41.498 42.510 -0.275 0.000 2.284 68 c HN 0.360 nan 8.230 nan 0.000 0.499 69 N N 1.961 120.787 118.700 0.210 0.000 2.392 69 N HA 0.353 5.093 4.740 -0.001 0.000 0.283 69 N C -0.332 175.306 175.510 0.214 0.000 1.003 69 N CA -0.346 52.819 53.050 0.192 0.000 0.892 69 N CB 1.978 40.518 38.487 0.088 0.000 1.193 69 N HN 0.453 nan 8.380 nan 0.000 0.487 70 V N 1.837 121.800 119.914 0.083 0.000 2.924 70 V HA 0.189 4.308 4.120 -0.001 0.000 0.305 70 V C 1.037 177.019 176.094 -0.187 0.000 1.073 70 V CA 0.163 62.258 62.300 -0.343 0.000 1.098 70 V CB 0.851 32.480 31.823 -0.323 0.000 1.000 70 V HN 0.928 nan 8.190 nan 0.000 0.484 71 T N 1.875 116.284 114.554 -0.241 0.000 2.902 71 T HA 0.232 4.581 4.350 -0.001 0.000 0.287 71 T C 1.342 175.972 174.700 -0.116 0.000 1.048 71 T CA 0.213 62.235 62.100 -0.131 0.000 0.941 71 T CB 0.703 69.504 68.868 -0.113 0.000 1.432 71 T HN 0.974 nan 8.240 nan 0.000 0.586 72 S N -0.991 114.662 115.700 -0.078 0.000 2.555 72 S HA 0.088 4.557 4.470 -0.001 0.000 0.230 72 S C 0.735 175.293 174.600 -0.070 0.000 0.978 72 S CA -0.299 57.864 58.200 -0.062 0.000 0.934 72 S CB -0.529 62.647 63.200 -0.041 0.000 0.766 72 S HN 0.600 nan 8.310 nan 0.000 0.533 73 R N 2.114 122.559 120.500 -0.092 0.000 2.255 73 R HA 0.445 4.785 4.340 -0.001 0.000 0.326 73 R C -2.980 173.244 176.300 -0.128 0.000 0.986 73 R CA -2.414 53.634 56.100 -0.087 0.000 0.847 73 R CB 0.735 30.991 30.300 -0.073 0.000 1.111 73 R HN 0.175 nan 8.270 nan 0.000 0.452 74 P HA -0.144 nan 4.420 nan 0.000 0.264 74 P C 0.090 177.315 177.300 -0.126 0.000 1.183 74 P CA 0.154 63.193 63.100 -0.102 0.000 0.763 74 P CB 0.408 32.080 31.700 -0.046 0.000 0.807 75 c N 1.900 120.390 118.600 -0.184 0.000 4.331 75 c HA -0.141 4.429 4.570 -0.001 0.000 0.293 75 c C 0.171 174.149 174.090 -0.187 0.000 1.436 75 c CA 0.983 57.241 56.329 -0.118 0.000 1.993 75 c CB -2.049 40.500 42.510 0.064 0.000 1.266 75 c HN 0.497 nan 8.230 nan 0.000 0.795 76 K N 0.084 120.211 120.400 -0.455 0.000 2.345 76 K HA 0.685 5.004 4.320 -0.001 0.000 0.255 76 K C -0.773 175.517 176.600 -0.518 0.000 0.934 76 K CA -0.196 55.935 56.287 -0.261 0.000 0.801 76 K CB 1.641 34.056 32.500 -0.141 0.000 1.137 76 K HN 0.408 nan 8.250 nan 0.000 0.424 77 Y N 0.191 120.472 120.300 -0.032 0.000 2.633 77 Y HA 0.450 4.999 4.550 -0.002 0.000 0.339 77 Y C 0.289 176.168 175.900 -0.035 0.000 1.045 77 Y CA -0.924 57.154 58.100 -0.036 0.000 1.098 77 Y CB 1.734 40.165 38.460 -0.049 0.000 1.296 77 Y HN 0.132 nan 8.280 nan 0.000 0.494 78 K N 1.552 122.033 120.400 0.135 0.000 2.270 78 K HA 0.448 4.768 4.320 -0.001 0.000 0.255 78 K C -1.660 174.982 176.600 0.070 0.000 0.936 78 K CA -1.050 55.276 56.287 0.066 0.000 0.809 78 K CB 2.553 35.074 32.500 0.035 0.000 1.131 78 K HN 0.478 nan 8.250 nan 0.000 0.427 79 L N 3.264 124.503 121.223 0.027 0.000 2.265 79 L HA 0.288 4.628 4.340 -0.001 0.000 0.288 79 L C -0.551 176.322 176.870 0.005 0.000 1.058 79 L CA 0.261 55.100 54.840 -0.001 0.000 0.809 79 L CB 0.449 42.482 42.059 -0.044 0.000 1.179 79 L HN 0.321 nan 8.230 nan 0.000 0.429 80 K N 5.316 125.727 120.400 0.018 0.000 2.323 80 K HA 0.436 4.756 4.320 -0.001 0.000 0.259 80 K C -1.170 175.451 176.600 0.034 0.000 0.947 80 K CA -0.495 55.808 56.287 0.027 0.000 0.819 80 K CB 1.247 33.770 32.500 0.039 0.000 1.109 80 K HN 0.682 nan 8.250 nan 0.000 0.429 81 K N 1.541 121.962 120.400 0.035 0.000 2.164 81 K HA 0.446 4.766 4.320 -0.001 0.000 0.258 81 K C -0.374 176.286 176.600 0.099 0.000 0.951 81 K CA -0.632 55.690 56.287 0.058 0.000 0.844 81 K CB 1.605 34.114 32.500 0.015 0.000 1.099 81 K HN 0.822 nan 8.250 nan 0.000 0.435 82 S N -0.554 115.240 115.700 0.156 0.000 2.672 82 S HA 0.479 4.949 4.470 -0.001 0.000 0.271 82 S C -0.919 173.830 174.600 0.248 0.000 1.171 82 S CA -0.992 57.311 58.200 0.172 0.000 0.817 82 S CB 1.519 64.803 63.200 0.140 0.000 1.150 82 S HN 0.589 nan 8.310 nan 0.000 0.478 83 T N -0.229 114.451 114.554 0.209 0.000 2.824 83 T HA 0.818 5.168 4.350 -0.001 0.000 0.282 83 T C -0.839 173.962 174.700 0.169 0.000 0.993 83 T CA -0.528 61.688 62.100 0.192 0.000 0.967 83 T CB 1.203 70.116 68.868 0.076 0.000 0.960 83 T HN 0.717 nan 8.240 nan 0.000 0.441 84 N N 0.908 119.744 118.700 0.226 0.000 3.116 84 N HA 0.321 5.061 4.740 -0.001 0.000 0.244 84 N C -1.484 174.202 175.510 0.293 0.000 1.485 84 N CA -0.675 52.506 53.050 0.218 0.000 0.884 84 N CB 2.181 40.798 38.487 0.218 0.000 1.415 84 N HN 0.574 nan 8.380 nan 0.000 0.524 85 K N 0.626 121.151 120.400 0.209 0.000 2.090 85 K HA 0.546 4.866 4.320 -0.001 0.000 0.249 85 K C -0.408 176.322 176.600 0.217 0.000 0.995 85 K CA -0.223 56.151 56.287 0.146 0.000 0.914 85 K CB 0.888 33.413 32.500 0.041 0.000 1.057 85 K HN 0.525 nan 8.250 nan 0.000 0.462 86 F N -2.773 117.209 119.950 0.053 0.000 2.685 86 F HA 0.546 5.070 4.527 -0.005 0.000 0.315 86 F C -0.737 174.960 175.800 -0.170 0.000 1.126 86 F CA -1.098 56.865 58.000 -0.062 0.000 0.950 86 F CB 1.345 40.331 39.000 -0.023 0.000 1.360 86 F HN 0.191 nan 8.300 nan 0.000 0.469 87 S N 0.919 116.589 115.700 -0.050 0.000 2.482 87 S HA 0.825 5.294 4.470 -0.001 0.000 0.303 87 S C -0.702 173.791 174.600 -0.178 0.000 1.091 87 S CA -0.582 57.537 58.200 -0.135 0.000 1.057 87 S CB 1.787 64.907 63.200 -0.132 0.000 1.031 87 S HN 0.928 nan 8.310 nan 0.000 0.485 88 V N 0.294 120.156 119.914 -0.087 0.000 3.126 88 V HA 0.748 4.867 4.120 -0.001 0.000 0.314 88 V C -0.297 175.771 176.094 -0.044 0.000 1.138 88 V CA -0.856 61.415 62.300 -0.048 0.000 1.034 88 V CB 1.613 33.432 31.823 -0.007 0.000 1.075 88 V HN 0.659 nan 8.190 nan 0.000 0.442 89 T N 1.659 116.220 114.554 0.010 0.000 2.744 89 T HA 0.416 4.765 4.350 -0.001 0.000 0.291 89 T C -0.200 174.477 174.700 -0.038 0.000 0.957 89 T CA -0.005 62.107 62.100 0.021 0.000 1.002 89 T CB 0.282 69.228 68.868 0.130 0.000 0.919 89 T HN 0.923 nan 8.240 nan 0.000 0.468 90 c N 3.755 122.316 118.600 -0.065 0.000 2.388 90 c HA 0.637 5.206 4.570 -0.001 0.000 0.362 90 c C 0.606 174.653 174.090 -0.071 0.000 1.266 90 c CA -0.651 55.617 56.329 -0.103 0.000 2.028 90 c CB -0.181 42.263 42.510 -0.110 0.000 2.440 90 c HN 0.876 nan 8.230 nan 0.000 0.547 91 E N 2.152 122.300 120.200 -0.086 0.000 2.311 91 E HA 0.182 4.532 4.350 -0.001 0.000 0.281 91 E C -0.544 176.011 176.600 -0.074 0.000 0.905 91 E CA -0.375 55.991 56.400 -0.056 0.000 0.778 91 E CB 0.731 30.418 29.700 -0.022 0.000 1.240 91 E HN 0.683 nan 8.360 nan 0.000 0.410 92 N N 3.916 122.578 118.700 -0.063 0.000 2.714 92 N HA -0.262 4.478 4.740 -0.001 0.000 0.252 92 N C -0.683 174.761 175.510 -0.109 0.000 1.014 92 N CA 1.903 54.911 53.050 -0.069 0.000 0.735 92 N CB -0.942 37.516 38.487 -0.048 0.000 0.924 92 N HN 0.801 nan 8.380 nan 0.000 0.540 93 Q N -4.540 115.183 119.800 -0.127 0.000 2.489 93 Q HA -0.232 4.108 4.340 -0.001 0.000 0.259 93 Q C -0.376 175.457 176.000 -0.280 0.000 0.934 93 Q CA 1.348 57.047 55.803 -0.173 0.000 1.131 93 Q CB -1.926 26.723 28.738 -0.148 0.000 1.472 93 Q HN 0.738 nan 8.270 nan 0.000 0.560 94 A N -0.171 122.467 122.820 -0.303 0.000 2.515 94 A HA 0.748 5.068 4.320 -0.001 0.000 0.298 94 A C -2.820 174.534 177.584 -0.384 0.000 1.059 94 A CA -1.586 50.149 52.037 -0.503 0.000 0.698 94 A CB 1.555 20.216 19.000 -0.565 0.000 1.289 94 A HN -0.135 nan 8.150 nan 0.000 0.404 95 P HA 0.233 nan 4.420 nan 0.000 0.271 95 P C 0.742 177.806 177.300 -0.394 0.000 1.220 95 P CA 0.139 62.920 63.100 -0.531 0.000 0.768 95 P CB 0.872 31.956 31.700 -1.026 0.000 0.848 96 V N -0.209 119.584 119.914 -0.201 0.000 3.502 96 V HA 0.368 4.487 4.120 -0.001 0.000 0.288 96 V C 0.174 176.202 176.094 -0.109 0.000 1.461 96 V CA 0.598 62.851 62.300 -0.078 0.000 1.029 96 V CB -0.477 31.279 31.823 -0.112 0.000 0.843 96 V HN 0.456 nan 8.190 nan 0.000 0.438 97 H N -0.393 118.846 119.070 0.281 0.000 3.046 97 H HA 0.479 5.040 4.556 0.008 0.000 0.363 97 H C -1.865 173.690 175.328 0.377 0.000 1.203 97 H CA -0.805 55.456 56.048 0.355 0.000 1.169 97 H CB 2.378 32.249 29.762 0.181 0.000 1.851 97 H HN 0.256 nan 8.280 nan 0.000 0.546 98 F N 2.242 122.349 119.950 0.261 0.000 2.404 98 F HA 0.253 4.782 4.527 0.002 0.000 0.345 98 F C 0.320 176.137 175.800 0.029 0.000 1.110 98 F CA -0.124 57.872 58.000 -0.005 0.000 1.130 98 F CB 0.710 39.283 39.000 -0.712 0.000 1.129 98 F HN 0.233 nan 8.300 nan 0.000 0.500 99 V N 3.978 123.633 119.914 -0.432 0.000 2.602 99 V HA 0.501 4.620 4.120 -0.001 0.000 0.235 99 V C 0.957 176.931 176.094 -0.200 0.000 1.087 99 V CA 0.772 62.953 62.300 -0.199 0.000 1.117 99 V CB -0.110 31.616 31.823 -0.163 0.000 0.820 99 V HN 0.950 nan 8.190 nan 0.000 0.490 100 G N -1.057 107.486 108.800 -0.428 0.000 2.495 100 G HA2 0.501 4.461 3.960 -0.001 0.000 0.294 100 G HA3 0.501 4.461 3.960 -0.001 0.000 0.294 100 G C -1.964 172.890 174.900 -0.076 0.000 1.397 100 G CA -0.338 44.697 45.100 -0.109 0.000 0.790 100 G HN -0.001 nan 8.290 nan 0.000 0.486 101 V N 0.389 120.389 119.914 0.142 0.000 2.716 101 V HA 0.832 4.951 4.120 -0.001 0.000 0.304 101 V C 1.258 177.430 176.094 0.130 0.000 1.053 101 V CA 1.029 63.453 62.300 0.206 0.000 0.984 101 V CB 0.722 32.691 31.823 0.244 0.000 1.021 101 V HN 2.482 nan 8.190 nan 0.000 0.467 102 G N 0.000 108.885 108.800 0.142 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 102 G CA 0.000 45.155 45.100 0.092 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925