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 2wvw_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNLKQIAKDT AKTLQSYLTY QALRTVLAQL GETNPPLALW LHNFSAGKVQ DATA SEQUENCE DGEKYIEELF LEKPDLALRI MTVREHIAEE IAEFLPEMVV TGIQQANMEK DATA SEQUENCE RRQHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 N N 3.039 121.738 118.700 -0.003 0.000 2.508 2 N HA 0.313 5.053 4.740 -0.000 0.000 0.253 2 N C 0.652 176.161 175.510 -0.001 0.000 1.145 2 N CA -0.215 52.834 53.050 -0.002 0.000 0.973 2 N CB 0.741 39.227 38.487 -0.002 0.000 1.305 2 N HN 0.668 nan 8.380 nan 0.000 0.506 3 L N 3.717 124.939 121.223 -0.001 0.000 2.072 3 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 3 L C 2.500 179.370 176.870 0.000 0.000 1.079 3 L CA 1.046 55.885 54.840 -0.001 0.000 0.752 3 L CB -0.358 41.700 42.059 -0.001 0.000 0.906 3 L HN 0.625 nan 8.230 nan 0.000 0.436 4 K N -0.300 120.100 120.400 0.001 0.000 2.148 4 K HA -0.240 4.080 4.320 -0.000 0.000 0.204 4 K C 2.078 178.679 176.600 0.002 0.000 1.050 4 K CA 1.237 57.525 56.287 0.002 0.000 0.942 4 K CB -0.262 32.239 32.500 0.002 0.000 0.724 4 K HN 0.079 nan 8.250 nan 0.000 0.446 5 Q N 1.541 121.342 119.800 0.001 0.000 2.084 5 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 5 Q C 1.922 177.923 176.000 0.001 0.000 0.978 5 Q CA 1.507 57.311 55.803 0.002 0.000 0.844 5 Q CB -0.143 28.595 28.738 0.001 0.000 0.898 5 Q HN 0.481 nan 8.270 nan 0.000 0.426 6 I N -0.172 120.399 120.570 0.000 0.000 2.252 6 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 6 I C 2.146 178.264 176.117 0.001 0.000 1.102 6 I CA 0.959 62.258 61.300 -0.001 0.000 1.385 6 I CB -0.441 37.557 38.000 -0.003 0.000 1.064 6 I HN 0.266 nan 8.210 nan 0.000 0.414 7 A N 0.708 123.530 122.820 0.002 0.000 1.873 7 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 7 A C 2.375 179.963 177.584 0.007 0.000 1.186 7 A CA 1.835 53.874 52.037 0.004 0.000 0.616 7 A CB -0.564 18.439 19.000 0.004 0.000 0.823 7 A HN 0.310 nan 8.150 nan 0.000 0.442 8 K N -0.488 119.916 120.400 0.007 0.000 2.044 8 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 8 K C 1.396 178.003 176.600 0.011 0.000 1.049 8 K CA 2.066 58.359 56.287 0.010 0.000 0.927 8 K CB -0.274 32.230 32.500 0.008 0.000 0.713 8 K HN 0.385 nan 8.250 nan 0.000 0.443 9 D N -0.422 119.983 120.400 0.008 0.000 2.144 9 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 9 D C 1.791 178.096 176.300 0.008 0.000 0.978 9 D CA 1.303 55.307 54.000 0.007 0.000 0.833 9 D CB -0.328 40.474 40.800 0.003 0.000 0.961 9 D HN 0.280 nan 8.370 nan 0.000 0.470 10 T N 0.386 114.944 114.554 0.006 0.000 2.737 10 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 10 T C 2.027 176.736 174.700 0.016 0.000 1.038 10 T CA 1.363 63.467 62.100 0.005 0.000 1.144 10 T CB -0.278 68.591 68.868 0.001 0.000 0.866 10 T HN 0.173 nan 8.240 nan 0.000 0.434 11 A N 1.782 124.613 122.820 0.020 0.000 1.908 11 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 11 A C 2.212 179.819 177.584 0.039 0.000 1.181 11 A CA 2.005 54.059 52.037 0.029 0.000 0.627 11 A CB -0.576 18.439 19.000 0.025 0.000 0.818 11 A HN 0.479 nan 8.150 nan 0.000 0.445 12 K N -0.954 119.467 120.400 0.034 0.000 2.147 12 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 12 K C 1.768 178.398 176.600 0.050 0.000 1.049 12 K CA 1.772 58.083 56.287 0.041 0.000 0.936 12 K CB -0.229 32.290 32.500 0.032 0.000 0.722 12 K HN 0.467 nan 8.250 nan 0.000 0.446 13 T N 1.414 115.993 114.554 0.041 0.000 2.896 13 T HA 0.005 4.354 4.350 -0.000 0.000 0.263 13 T C 1.738 176.486 174.700 0.081 0.000 1.050 13 T CA 0.713 62.840 62.100 0.045 0.000 1.140 13 T CB 0.022 68.897 68.868 0.012 0.000 0.877 13 T HN 0.142 nan 8.240 nan 0.000 0.457 14 L N 0.788 122.055 121.223 0.074 0.000 2.056 14 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 14 L C 2.842 179.799 176.870 0.146 0.000 1.078 14 L CA 1.313 56.220 54.840 0.112 0.000 0.749 14 L CB -0.530 41.576 42.059 0.078 0.000 0.901 14 L HN 0.297 nan 8.230 nan 0.000 0.433 15 Q N -0.833 119.030 119.800 0.106 0.000 2.170 15 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 15 Q C 2.393 178.458 176.000 0.108 0.000 0.976 15 Q CA 1.598 57.460 55.803 0.099 0.000 0.858 15 Q CB -0.032 28.752 28.738 0.078 0.000 0.907 15 Q HN 0.385 nan 8.270 nan 0.000 0.433 16 S N -0.264 115.504 115.700 0.114 0.000 2.395 16 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 16 S C 1.545 176.232 174.600 0.146 0.000 1.027 16 S CA 0.589 58.854 58.200 0.107 0.000 0.965 16 S CB -0.230 63.021 63.200 0.084 0.000 0.812 16 S HN 0.406 nan 8.310 nan 0.000 0.482 17 Y N 2.024 122.359 120.300 0.059 0.000 2.293 17 Y HA 0.082 4.632 4.550 -0.000 0.000 0.291 17 Y C 1.758 177.744 175.900 0.143 0.000 1.137 17 Y CA 0.986 59.149 58.100 0.106 0.000 1.202 17 Y CB -0.202 38.302 38.460 0.073 0.000 0.990 17 Y HN 0.155 nan 8.280 nan 0.000 0.537 18 L N -1.285 120.012 121.223 0.124 0.000 2.240 18 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 18 L C 2.072 178.936 176.870 -0.009 0.000 1.106 18 L CA 1.451 56.314 54.840 0.038 0.000 0.793 18 L CB -0.667 41.449 42.059 0.095 0.000 0.927 18 L HN 0.164 nan 8.230 nan 0.000 0.446 19 T N -1.143 113.429 114.554 0.029 0.000 2.867 19 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 19 T C 1.638 176.313 174.700 -0.042 0.000 1.057 19 T CA 1.203 63.318 62.100 0.025 0.000 1.136 19 T CB -0.284 68.624 68.868 0.067 0.000 0.874 19 T HN 0.356 nan 8.240 nan 0.000 0.466 20 Y N 1.806 121.988 120.300 -0.197 0.000 2.263 20 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 20 Y C 2.496 178.239 175.900 -0.262 0.000 1.130 20 Y CA 0.979 58.920 58.100 -0.265 0.000 1.179 20 Y CB -0.311 37.973 38.460 -0.292 0.000 0.998 20 Y HN -0.017 nan 8.280 nan 0.000 0.532 21 Q N 0.578 120.084 119.800 -0.491 0.000 2.084 21 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 21 Q C 2.554 178.375 176.000 -0.297 0.000 0.978 21 Q CA 1.536 57.051 55.803 -0.480 0.000 0.844 21 Q CB -0.807 27.742 28.738 -0.315 0.000 0.898 21 Q HN 0.640 nan 8.270 nan 0.000 0.426 22 A N 0.852 123.567 122.820 -0.175 0.000 1.898 22 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 22 A C 2.136 179.668 177.584 -0.086 0.000 1.181 22 A CA 1.338 53.323 52.037 -0.087 0.000 0.620 22 A CB -0.662 18.328 19.000 -0.015 0.000 0.819 22 A HN 0.353 nan 8.150 nan 0.000 0.442 23 L N -0.438 120.718 121.223 -0.112 0.000 2.083 23 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 23 L C 2.308 179.102 176.870 -0.126 0.000 1.083 23 L CA 1.760 56.557 54.840 -0.073 0.000 0.752 23 L CB -0.431 41.576 42.059 -0.086 0.000 0.899 23 L HN 0.233 nan 8.230 nan 0.000 0.433 24 R N -0.796 119.537 120.500 -0.279 0.000 2.092 24 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 24 R C 2.094 178.310 176.300 -0.139 0.000 1.119 24 R CA 1.696 57.643 56.100 -0.255 0.000 0.970 24 R CB -1.059 28.991 30.300 -0.418 0.000 0.864 24 R HN 0.448 nan 8.270 nan 0.000 0.440 25 T N 1.186 115.664 114.554 -0.127 0.000 2.639 25 T HA -0.090 4.260 4.350 -0.000 0.000 0.261 25 T C 2.089 176.766 174.700 -0.039 0.000 1.053 25 T CA 1.517 63.571 62.100 -0.077 0.000 1.158 25 T CB -0.338 68.486 68.868 -0.073 0.000 0.863 25 T HN -0.044 nan 8.240 nan 0.000 0.413 26 V N 1.611 121.512 119.914 -0.021 0.000 2.370 26 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 26 V C 2.489 178.593 176.094 0.017 0.000 1.068 26 V CA 1.352 63.657 62.300 0.008 0.000 1.061 26 V CB -0.703 31.139 31.823 0.032 0.000 0.656 26 V HN 0.283 nan 8.190 nan 0.000 0.455 27 L N 0.236 121.468 121.223 0.015 0.000 2.056 27 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 27 L C 2.476 179.351 176.870 0.009 0.000 1.078 27 L CA 2.265 57.124 54.840 0.031 0.000 0.749 27 L CB -1.182 40.899 42.059 0.037 0.000 0.901 27 L HN 0.292 nan 8.230 nan 0.000 0.433 28 A N -1.924 120.888 122.820 -0.014 0.000 1.968 28 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 28 A C 2.131 179.707 177.584 -0.013 0.000 1.169 28 A CA 0.884 52.910 52.037 -0.019 0.000 0.638 28 A CB -0.252 18.728 19.000 -0.033 0.000 0.812 28 A HN 0.456 nan 8.150 nan 0.000 0.446 29 Q N -0.738 119.056 119.800 -0.009 0.000 2.083 29 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 29 Q C 1.848 177.849 176.000 0.001 0.000 0.969 29 Q CA 0.914 56.714 55.803 -0.005 0.000 0.838 29 Q CB -0.421 28.315 28.738 -0.004 0.000 0.900 29 Q HN 0.529 nan 8.270 nan 0.000 0.436 30 L N 0.408 121.637 121.223 0.009 0.000 2.353 30 L HA -0.084 4.256 4.340 -0.000 0.000 0.220 30 L C 2.130 179.007 176.870 0.013 0.000 1.133 30 L CA 1.485 56.334 54.840 0.016 0.000 0.798 30 L CB -0.887 41.193 42.059 0.035 0.000 0.922 30 L HN 0.226 nan 8.230 nan 0.000 0.445 31 G N -1.231 107.572 108.800 0.005 0.000 2.408 31 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 31 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 31 G C 1.506 176.403 174.900 -0.005 0.000 1.150 31 G CA 0.440 45.538 45.100 -0.003 0.000 0.776 31 G HN 0.461 nan 8.290 nan 0.000 0.542 32 E N -0.371 119.826 120.200 -0.005 0.000 2.076 32 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 32 E C 2.601 179.199 176.600 -0.004 0.000 0.979 32 E CA 1.227 57.624 56.400 -0.005 0.000 0.807 32 E CB -0.081 29.615 29.700 -0.006 0.000 0.761 32 E HN 0.286 nan 8.360 nan 0.000 0.454 33 T N 0.381 114.933 114.554 -0.002 0.000 2.901 33 T HA -0.007 4.342 4.350 -0.000 0.000 0.252 33 T C 0.810 175.508 174.700 -0.003 0.000 1.035 33 T CA 0.645 62.743 62.100 -0.003 0.000 1.142 33 T CB 0.134 69.000 68.868 -0.004 0.000 0.869 33 T HN -0.067 nan 8.240 nan 0.000 0.442 34 N N 0.573 119.274 118.700 0.001 0.000 2.710 34 N HA 0.270 5.010 4.740 -0.000 0.000 0.244 34 N C -2.646 172.874 175.510 0.016 0.000 1.321 34 N CA -1.688 51.364 53.050 0.003 0.000 0.758 34 N CB 1.692 40.176 38.487 -0.005 0.000 1.284 34 N HN -0.075 nan 8.380 nan 0.000 0.530 35 P HA -0.030 nan 4.420 nan 0.000 0.215 35 P C -1.420 175.903 177.300 0.039 0.000 1.157 35 P CA 1.181 64.293 63.100 0.020 0.000 0.874 35 P CB -0.275 31.431 31.700 0.010 0.000 0.790 36 P HA -0.179 nan 4.420 nan 0.000 0.213 36 P C 1.644 179.006 177.300 0.104 0.000 1.170 36 P CA 1.018 64.153 63.100 0.059 0.000 0.902 36 P CB -0.533 31.185 31.700 0.030 0.000 0.789 37 L N -0.833 120.425 121.223 0.060 0.000 2.187 37 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 37 L C 2.133 179.104 176.870 0.169 0.000 1.100 37 L CA 1.782 56.674 54.840 0.085 0.000 0.765 37 L CB -1.498 40.569 42.059 0.012 0.000 0.904 37 L HN -0.117 nan 8.230 nan 0.000 0.437 38 A N -1.069 121.824 122.820 0.123 0.000 1.898 38 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 38 A C 2.228 179.916 177.584 0.173 0.000 1.181 38 A CA 1.744 53.856 52.037 0.125 0.000 0.620 38 A CB -0.812 18.226 19.000 0.064 0.000 0.819 38 A HN 0.409 nan 8.150 nan 0.000 0.442 39 L N -1.962 119.358 121.223 0.161 0.000 2.093 39 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 39 L C 2.170 179.185 176.870 0.241 0.000 1.085 39 L CA 1.821 56.766 54.840 0.175 0.000 0.755 39 L CB -0.461 41.675 42.059 0.129 0.000 0.904 39 L HN 0.655 nan 8.230 nan 0.000 0.435 40 W N -0.500 120.852 121.300 0.086 0.000 2.354 40 W HA -0.267 4.393 4.660 -0.000 0.000 0.315 40 W C 2.291 178.893 176.519 0.139 0.000 1.206 40 W CA 1.837 59.234 57.345 0.086 0.000 1.290 40 W CB -0.325 29.148 29.460 0.022 0.000 1.152 40 W HN 0.178 nan 8.180 nan 0.000 0.489 41 L N 0.155 121.577 121.223 0.332 0.000 2.141 41 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 41 L C 2.463 179.438 176.870 0.174 0.000 1.094 41 L CA 2.609 57.585 54.840 0.227 0.000 0.763 41 L CB -1.337 40.897 42.059 0.292 0.000 0.908 41 L HN 0.246 nan 8.230 nan 0.000 0.437 42 H N -1.263 117.857 119.070 0.082 0.000 2.395 42 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 42 H C 1.850 177.188 175.328 0.016 0.000 1.070 42 H CA 1.977 58.057 56.048 0.054 0.000 1.356 42 H CB 0.162 29.952 29.762 0.047 0.000 1.401 42 H HN 0.335 nan 8.280 nan 0.000 0.524 43 N N -0.379 118.288 118.700 -0.055 0.000 2.290 43 N HA -0.078 4.662 4.740 -0.000 0.000 0.179 43 N C 1.477 176.870 175.510 -0.194 0.000 1.016 43 N CA 0.875 53.840 53.050 -0.142 0.000 0.871 43 N CB -0.546 37.914 38.487 -0.045 0.000 0.987 43 N HN 0.345 nan 8.380 nan 0.000 0.431 44 F N 1.521 121.210 119.950 -0.435 0.000 2.134 44 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 44 F C 2.374 178.045 175.800 -0.215 0.000 1.097 44 F CA 1.762 59.461 58.000 -0.501 0.000 1.264 44 F CB -0.442 37.972 39.000 -0.977 0.000 1.001 44 F HN 0.121 nan 8.300 nan 0.000 0.479 45 S N 0.436 116.114 115.700 -0.036 0.000 2.470 45 S HA 0.421 4.891 4.470 -0.000 0.000 0.225 45 S C 1.343 175.880 174.600 -0.105 0.000 1.006 45 S CA 0.247 58.479 58.200 0.055 0.000 0.934 45 S CB -0.975 62.356 63.200 0.218 0.000 0.778 45 S HN 0.445 nan 8.310 nan 0.000 0.517 46 A N 1.045 123.749 122.820 -0.192 0.000 2.526 46 A HA 0.467 4.787 4.320 -0.000 0.000 0.267 46 A C 1.732 179.223 177.584 -0.154 0.000 1.095 46 A CA 0.553 52.474 52.037 -0.194 0.000 0.775 46 A CB -1.190 17.661 19.000 -0.248 0.000 1.036 46 A HN 1.780 nan 8.150 nan 0.000 0.510 47 G N 2.205 110.931 108.800 -0.122 0.000 2.241 47 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 47 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 47 G C 1.055 175.897 174.900 -0.097 0.000 0.998 47 G CA 0.814 45.851 45.100 -0.106 0.000 0.621 47 G HN 0.838 nan 8.290 nan 0.000 0.519 48 K N 0.938 121.278 120.400 -0.100 0.000 2.418 48 K HA 0.344 4.664 4.320 -0.000 0.000 0.195 48 K C 2.480 179.077 176.600 -0.005 0.000 1.035 48 K CA 1.180 57.447 56.287 -0.034 0.000 1.003 48 K CB 0.007 32.500 32.500 -0.012 0.000 0.793 48 K HN 0.817 nan 8.250 nan 0.000 0.494 49 V N -1.909 117.932 119.914 -0.122 0.000 3.330 49 V HA -0.145 3.975 4.120 -0.000 0.000 0.273 49 V C 2.079 178.103 176.094 -0.118 0.000 1.179 49 V CA 1.552 63.727 62.300 -0.208 0.000 1.174 49 V CB -1.712 30.000 31.823 -0.185 0.000 0.794 49 V HN 0.372 nan 8.190 nan 0.000 0.527 50 Q N 1.674 121.437 119.800 -0.061 0.000 1.858 50 Q HA -0.264 4.076 4.340 -0.000 0.000 0.240 50 Q C 1.354 177.353 176.000 -0.001 0.000 1.014 50 Q CA 2.377 58.161 55.803 -0.032 0.000 0.884 50 Q CB -0.917 27.811 28.738 -0.017 0.000 0.957 50 Q HN 0.837 nan 8.270 nan 0.000 0.419 51 D N -1.182 119.239 120.400 0.035 0.000 2.274 51 D HA 0.478 5.118 4.640 -0.000 0.000 0.239 51 D C 1.166 177.529 176.300 0.106 0.000 1.104 51 D CA 0.342 54.377 54.000 0.059 0.000 0.840 51 D CB 1.003 41.837 40.800 0.057 0.000 1.100 51 D HN 0.320 nan 8.370 nan 0.000 0.477 52 G N 2.533 111.393 108.800 0.100 0.000 2.422 52 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 52 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 52 G C 1.272 176.292 174.900 0.199 0.000 1.140 52 G CA 1.161 46.346 45.100 0.142 0.000 0.775 52 G HN 0.613 nan 8.290 nan 0.000 0.545 53 E N 0.677 120.963 120.200 0.144 0.000 2.158 53 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 53 E C 2.184 178.862 176.600 0.131 0.000 0.982 53 E CA 1.378 57.856 56.400 0.130 0.000 0.823 53 E CB -0.433 29.320 29.700 0.088 0.000 0.766 53 E HN 0.552 nan 8.360 nan 0.000 0.468 54 K N -1.289 119.187 120.400 0.127 0.000 2.062 54 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 54 K C 2.140 178.831 176.600 0.152 0.000 1.051 54 K CA 1.247 57.602 56.287 0.113 0.000 0.941 54 K CB -0.344 32.208 32.500 0.087 0.000 0.719 54 K HN 0.470 nan 8.250 nan 0.000 0.440 55 Y N 1.253 121.598 120.300 0.074 0.000 2.165 55 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 55 Y C 1.779 177.779 175.900 0.167 0.000 1.155 55 Y CA 1.392 59.551 58.100 0.099 0.000 1.164 55 Y CB -0.025 38.485 38.460 0.083 0.000 0.978 55 Y HN 0.015 nan 8.280 nan 0.000 0.513 56 I N 0.583 121.271 120.570 0.197 0.000 2.202 56 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 56 I C 2.360 178.576 176.117 0.165 0.000 1.091 56 I CA 1.437 62.832 61.300 0.157 0.000 1.368 56 I CB -1.259 36.879 38.000 0.230 0.000 1.058 56 I HN 0.321 nan 8.210 nan 0.000 0.410 57 E N 0.672 120.958 120.200 0.143 0.000 2.153 57 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 57 E C 2.051 178.731 176.600 0.134 0.000 0.988 57 E CA 1.025 57.498 56.400 0.122 0.000 0.811 57 E CB 0.044 29.777 29.700 0.056 0.000 0.746 57 E HN 0.545 nan 8.360 nan 0.000 0.466 58 E N 0.025 120.286 120.200 0.102 0.000 2.158 58 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 58 E C 1.912 178.626 176.600 0.191 0.000 0.982 58 E CA 0.241 56.716 56.400 0.125 0.000 0.823 58 E CB 0.049 29.800 29.700 0.085 0.000 0.766 58 E HN 0.024 nan 8.360 nan 0.000 0.468 59 L N -0.242 121.031 121.223 0.083 0.000 2.313 59 L HA 0.023 4.363 4.340 -0.000 0.000 0.214 59 L C 1.625 178.492 176.870 -0.005 0.000 1.119 59 L CA 1.264 56.091 54.840 -0.021 0.000 0.809 59 L CB -0.218 41.712 42.059 -0.214 0.000 0.933 59 L HN 0.072 nan 8.230 nan 0.000 0.449 60 F N -0.874 119.061 119.950 -0.025 0.000 2.259 60 F HA -0.149 4.378 4.527 0.000 0.000 0.298 60 F C 2.052 177.847 175.800 -0.009 0.000 1.088 60 F CA 1.107 59.097 58.000 -0.016 0.000 1.358 60 F CB 0.103 39.102 39.000 -0.001 0.000 1.040 60 F HN 0.026 nan 8.300 nan 0.000 0.505 61 L N -0.547 120.821 121.223 0.243 0.000 2.141 61 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 61 L C 2.214 179.147 176.870 0.105 0.000 1.094 61 L CA 0.980 55.917 54.840 0.162 0.000 0.763 61 L CB -0.396 41.744 42.059 0.136 0.000 0.908 61 L HN 0.098 nan 8.230 nan 0.000 0.437 62 E N 0.113 120.358 120.200 0.076 0.000 2.079 62 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 62 E C 0.486 177.025 176.600 -0.101 0.000 0.961 62 E CA 0.750 57.167 56.400 0.028 0.000 0.823 62 E CB 0.323 30.087 29.700 0.108 0.000 0.789 62 E HN 0.214 nan 8.360 nan 0.000 0.459 63 K N 0.669 120.972 120.400 -0.162 0.000 2.701 63 K HA 0.214 4.534 4.320 -0.000 0.000 0.212 63 K C -2.277 174.139 176.600 -0.306 0.000 1.035 63 K CA -1.359 54.774 56.287 -0.256 0.000 1.048 63 K CB 2.289 34.570 32.500 -0.365 0.000 1.234 63 K HN -0.189 nan 8.250 nan 0.000 0.540 64 P HA -0.196 nan 4.420 nan 0.000 0.217 64 P C 0.405 177.323 177.300 -0.636 0.000 1.148 64 P CA 1.160 63.820 63.100 -0.734 0.000 0.828 64 P CB 0.347 31.807 31.700 -0.400 0.000 0.783 65 D N -1.280 118.913 120.400 -0.345 0.000 2.144 65 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 65 D C 1.801 177.984 176.300 -0.195 0.000 0.978 65 D CA 0.864 54.723 54.000 -0.234 0.000 0.833 65 D CB -0.488 40.215 40.800 -0.162 0.000 0.961 65 D HN 0.060 nan 8.370 nan 0.000 0.470 66 L N 0.865 121.972 121.223 -0.193 0.000 2.131 66 L HA 0.101 4.441 4.340 -0.000 0.000 0.206 66 L C 2.227 179.043 176.870 -0.089 0.000 1.087 66 L CA 0.982 55.756 54.840 -0.110 0.000 0.767 66 L CB -0.873 41.137 42.059 -0.081 0.000 0.917 66 L HN -0.094 nan 8.230 nan 0.000 0.441 67 A N -0.586 122.131 122.820 -0.172 0.000 1.917 67 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 67 A C 2.272 179.806 177.584 -0.083 0.000 1.182 67 A CA 2.105 54.061 52.037 -0.134 0.000 0.633 67 A CB -0.872 17.965 19.000 -0.272 0.000 0.819 67 A HN 0.446 nan 8.150 nan 0.000 0.448 68 L N -1.316 119.805 121.223 -0.169 0.000 2.141 68 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 68 L C 2.855 179.717 176.870 -0.014 0.000 1.094 68 L CA 0.925 55.723 54.840 -0.070 0.000 0.763 68 L CB -0.383 41.613 42.059 -0.104 0.000 0.908 68 L HN 0.303 nan 8.230 nan 0.000 0.437 69 R N 0.059 120.544 120.500 -0.024 0.000 2.081 69 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 69 R C 2.215 178.537 176.300 0.036 0.000 1.131 69 R CA 1.434 57.537 56.100 0.006 0.000 0.960 69 R CB -0.434 29.865 30.300 -0.002 0.000 0.856 69 R HN 0.389 nan 8.270 nan 0.000 0.436 70 I N 0.328 120.931 120.570 0.055 0.000 2.353 70 I HA -0.234 3.935 4.170 -0.000 0.000 0.248 70 I C 2.395 178.567 176.117 0.091 0.000 1.119 70 I CA 0.965 62.318 61.300 0.088 0.000 1.417 70 I CB -0.120 37.975 38.000 0.157 0.000 1.078 70 I HN 0.117 nan 8.210 nan 0.000 0.421 71 M N -0.116 119.538 119.600 0.090 0.000 2.086 71 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 71 M C 2.336 178.684 176.300 0.080 0.000 1.067 71 M CA 2.049 57.406 55.300 0.096 0.000 1.116 71 M CB -0.611 32.053 32.600 0.107 0.000 1.348 71 M HN 0.187 nan 8.290 nan 0.000 0.407 72 T N 0.246 114.840 114.554 0.066 0.000 2.708 72 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 72 T C 1.851 176.608 174.700 0.096 0.000 1.037 72 T CA 1.555 63.693 62.100 0.064 0.000 1.146 72 T CB -0.401 68.496 68.868 0.049 0.000 0.865 72 T HN 0.141 nan 8.240 nan 0.000 0.435 73 V N 2.885 122.854 119.914 0.091 0.000 2.270 73 V HA -0.186 3.933 4.120 -0.000 0.000 0.245 73 V C 2.765 178.912 176.094 0.088 0.000 1.043 73 V CA 1.927 64.285 62.300 0.096 0.000 1.014 73 V CB -0.799 31.052 31.823 0.047 0.000 0.645 73 V HN 0.508 nan 8.190 nan 0.000 0.447 74 R N 1.123 121.664 120.500 0.069 0.000 2.119 74 R HA -0.293 4.047 4.340 -0.000 0.000 0.246 74 R C 2.087 178.437 176.300 0.084 0.000 1.146 74 R CA 2.556 58.694 56.100 0.064 0.000 0.962 74 R CB -0.619 29.723 30.300 0.070 0.000 0.863 74 R HN 0.673 nan 8.270 nan 0.000 0.442 75 E N -0.470 119.787 120.200 0.096 0.000 2.158 75 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 75 E C 1.989 178.669 176.600 0.133 0.000 0.982 75 E CA 0.624 57.080 56.400 0.093 0.000 0.823 75 E CB -0.121 29.621 29.700 0.071 0.000 0.766 75 E HN 0.451 nan 8.360 nan 0.000 0.468 76 H N 0.947 120.035 119.070 0.030 0.000 2.357 76 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 76 H C 2.018 177.367 175.328 0.035 0.000 1.082 76 H CA 1.578 57.643 56.048 0.029 0.000 1.342 76 H CB -0.230 29.545 29.762 0.023 0.000 1.389 76 H HN 0.218 nan 8.280 nan 0.000 0.511 77 I N 0.217 120.865 120.570 0.129 0.000 2.142 77 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 77 I C 2.828 179.002 176.117 0.095 0.000 1.078 77 I CA 1.175 62.505 61.300 0.051 0.000 1.343 77 I CB -0.525 37.488 38.000 0.022 0.000 1.046 77 I HN 0.272 nan 8.210 nan 0.000 0.405 78 A N 0.653 123.532 122.820 0.099 0.000 1.892 78 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 78 A C 2.159 179.795 177.584 0.087 0.000 1.188 78 A CA 2.104 54.195 52.037 0.089 0.000 0.631 78 A CB -0.750 18.296 19.000 0.078 0.000 0.822 78 A HN 0.516 nan 8.150 nan 0.000 0.447 79 E N -0.475 119.787 120.200 0.104 0.000 2.204 79 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 79 E C 1.893 178.557 176.600 0.107 0.000 0.989 79 E CA 1.129 57.583 56.400 0.090 0.000 0.824 79 E CB -0.076 29.680 29.700 0.094 0.000 0.756 79 E HN 0.700 nan 8.360 nan 0.000 0.477 80 E N 0.298 120.588 120.200 0.150 0.000 2.140 80 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 80 E C 2.254 178.995 176.600 0.235 0.000 0.973 80 E CA 0.863 57.367 56.400 0.173 0.000 0.829 80 E CB 0.215 29.997 29.700 0.136 0.000 0.781 80 E HN 0.415 nan 8.360 nan 0.000 0.466 81 I N -2.870 117.818 120.570 0.197 0.000 3.939 81 I HA 0.313 4.482 4.170 -0.000 0.000 0.313 81 I C 2.261 178.503 176.117 0.207 0.000 1.274 81 I CA 0.332 61.804 61.300 0.286 0.000 1.301 81 I CB 0.217 38.335 38.000 0.196 0.000 1.105 81 I HN -0.179 nan 8.210 nan 0.000 0.427 82 A N 2.658 125.528 122.820 0.084 0.000 1.972 82 A HA -0.236 4.083 4.320 -0.000 0.000 0.219 82 A C 2.316 179.878 177.584 -0.038 0.000 1.169 82 A CA 1.982 54.041 52.037 0.037 0.000 0.635 82 A CB -0.873 18.141 19.000 0.024 0.000 0.810 82 A HN 0.763 nan 8.150 nan 0.000 0.446 83 E N -1.558 118.531 120.200 -0.185 0.000 2.409 83 E HA -0.119 4.230 4.350 -0.000 0.000 0.198 83 E C 0.972 177.328 176.600 -0.407 0.000 1.024 83 E CA 0.881 57.072 56.400 -0.348 0.000 0.861 83 E CB -0.333 29.057 29.700 -0.516 0.000 0.788 83 E HN 0.608 nan 8.360 nan 0.000 0.521 84 F N 0.589 120.552 119.950 0.022 0.000 2.717 84 F HA 0.270 4.797 4.527 -0.000 0.000 0.295 84 F C 1.813 177.624 175.800 0.018 0.000 1.117 84 F CA -0.082 57.929 58.000 0.019 0.000 1.361 84 F CB 0.056 39.068 39.000 0.019 0.000 1.112 84 F HN -0.062 nan 8.300 nan 0.000 0.594 85 L N 0.446 121.759 121.223 0.150 0.000 2.046 85 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 85 L C -0.402 176.505 176.870 0.063 0.000 1.077 85 L CA 1.298 56.198 54.840 0.099 0.000 0.747 85 L CB -1.938 40.166 42.059 0.075 0.000 0.896 85 L HN 0.053 nan 8.230 nan 0.000 0.432 86 P HA -0.235 nan 4.420 nan 0.000 0.213 86 P C 1.449 178.770 177.300 0.036 0.000 1.170 86 P CA 1.472 64.588 63.100 0.027 0.000 0.902 86 P CB 0.073 31.779 31.700 0.010 0.000 0.789 87 E N -0.816 119.414 120.200 0.051 0.000 2.085 87 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 87 E C 1.934 178.565 176.600 0.053 0.000 0.994 87 E CA 1.403 57.835 56.400 0.054 0.000 0.801 87 E CB -0.529 29.215 29.700 0.074 0.000 0.743 87 E HN 0.089 nan 8.360 nan 0.000 0.453 88 M N -0.204 119.436 119.600 0.068 0.000 2.117 88 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 88 M C 2.394 178.714 176.300 0.034 0.000 1.065 88 M CA 1.075 56.407 55.300 0.053 0.000 1.114 88 M CB -0.079 32.561 32.600 0.066 0.000 1.361 88 M HN 0.138 nan 8.290 nan 0.000 0.408 89 V N -0.331 119.602 119.914 0.030 0.000 2.407 89 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 89 V C 2.120 178.221 176.094 0.012 0.000 1.041 89 V CA 1.286 63.595 62.300 0.016 0.000 1.040 89 V CB 0.111 31.941 31.823 0.010 0.000 0.671 89 V HN 0.247 nan 8.190 nan 0.000 0.455 90 V N 0.946 120.870 119.914 0.016 0.000 2.261 90 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 90 V C 2.852 178.954 176.094 0.013 0.000 1.047 90 V CA 2.769 65.077 62.300 0.013 0.000 1.015 90 V CB -1.245 30.586 31.823 0.014 0.000 0.642 90 V HN 0.817 nan 8.190 nan 0.000 0.446 91 T N -1.524 113.041 114.554 0.018 0.000 2.904 91 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 91 T C 1.970 176.678 174.700 0.013 0.000 1.059 91 T CA 1.359 63.469 62.100 0.016 0.000 1.137 91 T CB -0.607 68.273 68.868 0.019 0.000 0.879 91 T HN 0.457 nan 8.240 nan 0.000 0.467 92 G N 1.677 110.485 108.800 0.013 0.000 2.459 92 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 92 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 92 G C 1.520 176.424 174.900 0.007 0.000 1.183 92 G CA 0.956 46.062 45.100 0.009 0.000 0.776 92 G HN 0.560 nan 8.290 nan 0.000 0.552 93 I N 0.310 120.884 120.570 0.005 0.000 2.202 93 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 93 I C 3.095 179.215 176.117 0.006 0.000 1.091 93 I CA 1.185 62.487 61.300 0.003 0.000 1.368 93 I CB -0.229 37.772 38.000 0.001 0.000 1.058 93 I HN 0.239 nan 8.210 nan 0.000 0.410 94 Q N -0.125 119.679 119.800 0.007 0.000 2.135 94 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 94 Q C 2.147 178.153 176.000 0.010 0.000 0.981 94 Q CA 1.674 57.482 55.803 0.008 0.000 0.856 94 Q CB -0.205 28.538 28.738 0.009 0.000 0.902 94 Q HN 0.426 nan 8.270 nan 0.000 0.425 95 Q N 0.648 120.454 119.800 0.009 0.000 2.083 95 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 95 Q C 1.894 177.901 176.000 0.011 0.000 0.969 95 Q CA 1.627 57.436 55.803 0.010 0.000 0.838 95 Q CB -0.337 28.406 28.738 0.008 0.000 0.900 95 Q HN 0.316 nan 8.270 nan 0.000 0.436 96 A N 0.595 123.421 122.820 0.011 0.000 1.902 96 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 96 A C 1.896 179.491 177.584 0.020 0.000 1.181 96 A CA 1.688 53.733 52.037 0.013 0.000 0.623 96 A CB -0.730 18.276 19.000 0.009 0.000 0.818 96 A HN 0.485 nan 8.150 nan 0.000 0.443 97 N N -0.590 118.120 118.700 0.017 0.000 2.142 97 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 97 N C 1.719 177.245 175.510 0.027 0.000 1.023 97 N CA 1.404 54.466 53.050 0.021 0.000 0.852 97 N CB -0.470 38.024 38.487 0.013 0.000 0.998 97 N HN 0.490 nan 8.380 nan 0.000 0.424 98 M N 0.982 120.594 119.600 0.020 0.000 2.149 98 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 98 M C 1.278 177.591 176.300 0.021 0.000 1.064 98 M CA 1.462 56.773 55.300 0.019 0.000 1.102 98 M CB -0.063 32.544 32.600 0.013 0.000 1.369 98 M HN 0.031 nan 8.290 nan 0.000 0.408 99 E N 0.758 120.971 120.200 0.022 0.000 2.051 99 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 99 E C 1.899 178.518 176.600 0.032 0.000 0.991 99 E CA 1.385 57.795 56.400 0.018 0.000 0.799 99 E CB -0.239 29.470 29.700 0.016 0.000 0.748 99 E HN 0.605 nan 8.360 nan 0.000 0.449 100 K N 0.162 120.605 120.400 0.072 0.000 2.116 100 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 100 K C 2.221 178.947 176.600 0.210 0.000 1.052 100 K CA 0.415 56.807 56.287 0.175 0.000 0.952 100 K CB -0.064 32.550 32.500 0.190 0.000 0.729 100 K HN -0.024 nan 8.250 nan 0.000 0.446 101 R N 0.889 121.455 120.500 0.111 0.000 2.193 101 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 101 R C 2.341 178.674 176.300 0.056 0.000 1.110 101 R CA 0.976 57.125 56.100 0.082 0.000 0.988 101 R CB -0.130 30.197 30.300 0.045 0.000 0.871 101 R HN 0.162 nan 8.270 nan 0.000 0.458 102 R N 1.311 121.831 120.500 0.033 0.000 2.057 102 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 102 R C 2.480 178.767 176.300 -0.022 0.000 1.136 102 R CA 1.652 57.755 56.100 0.005 0.000 0.952 102 R CB 0.066 30.364 30.300 -0.003 0.000 0.848 102 R HN 0.326 nan 8.270 nan 0.000 0.430 103 Q N -1.273 118.487 119.800 -0.068 0.000 2.020 103 Q HA -0.166 4.174 4.340 -0.000 0.000 0.198 103 Q C 1.651 177.544 176.000 -0.179 0.000 0.974 103 Q CA 1.582 57.284 55.803 -0.167 0.000 0.829 103 Q CB -0.457 28.110 28.738 -0.285 0.000 0.894 103 Q HN 0.514 nan 8.270 nan 0.000 0.433 104 H N 1.607 120.676 119.070 -0.002 0.000 2.260 104 H HA 0.124 4.680 4.556 -0.000 0.000 0.304 104 H C 1.486 176.813 175.328 -0.002 0.000 1.059 104 H CA 1.138 57.185 56.048 -0.002 0.000 1.305 104 H CB -0.710 29.050 29.762 -0.002 0.000 1.388 104 H HN 0.316 nan 8.280 nan 0.000 0.496 105 L N 0.000 121.305 121.223 0.136 0.000 2.949 105 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 105 L CA 0.000 54.881 54.840 0.068 0.000 0.813 105 L CB 0.000 42.090 42.059 0.052 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502