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 2jd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 L N 2.921 124.124 121.223 -0.034 0.000 2.313 2 L HA 0.587 4.925 4.340 -0.003 0.000 0.283 2 L C 0.592 177.455 176.870 -0.012 0.000 1.013 2 L CA -0.752 54.078 54.840 -0.018 0.000 0.816 2 L CB 1.987 44.018 42.059 -0.047 0.000 1.236 2 L HN 0.314 nan 8.230 nan 0.000 0.419 3 S N 1.104 116.806 115.700 0.003 0.000 2.576 3 S HA -0.032 4.436 4.470 -0.003 0.000 0.272 3 S C 1.037 175.634 174.600 -0.006 0.000 1.352 3 S CA -0.147 58.053 58.200 -0.000 0.000 1.021 3 S CB 1.077 64.281 63.200 0.006 0.000 0.887 3 S HN 0.817 nan 8.310 nan 0.000 0.542 4 E N 1.249 121.444 120.200 -0.009 0.000 2.130 4 E HA -0.267 4.081 4.350 -0.003 0.000 0.196 4 E C 2.206 178.802 176.600 -0.007 0.000 0.998 4 E CA 1.351 57.744 56.400 -0.012 0.000 0.806 4 E CB -0.096 29.598 29.700 -0.011 0.000 0.738 4 E HN 0.791 nan 8.360 nan 0.000 0.459 5 R N -0.521 119.978 120.500 -0.002 0.000 2.090 5 R HA -0.101 4.237 4.340 -0.003 0.000 0.228 5 R C 2.340 178.646 176.300 0.010 0.000 1.110 5 R CA 1.040 57.141 56.100 0.001 0.000 0.973 5 R CB -0.074 30.226 30.300 0.001 0.000 0.869 5 R HN 0.200 nan 8.270 nan 0.000 0.440 6 M N 0.912 120.523 119.600 0.018 0.000 2.065 6 M HA -0.183 4.295 4.480 -0.003 0.000 0.259 6 M C 2.194 178.518 176.300 0.039 0.000 1.071 6 M CA 1.432 56.756 55.300 0.040 0.000 1.109 6 M CB -0.993 31.640 32.600 0.054 0.000 1.313 6 M HN 0.270 nan 8.290 nan 0.000 0.408 7 L N 0.475 121.705 121.223 0.012 0.000 2.012 7 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 7 L C 2.381 179.248 176.870 -0.005 0.000 1.073 7 L CA 2.056 56.891 54.840 -0.008 0.000 0.748 7 L CB -0.788 41.245 42.059 -0.042 0.000 0.891 7 L HN 0.304 nan 8.230 nan 0.000 0.431 8 K N -0.906 119.490 120.400 -0.007 0.000 2.057 8 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 8 K C 1.978 178.574 176.600 -0.007 0.000 1.049 8 K CA 1.317 57.598 56.287 -0.011 0.000 0.931 8 K CB -0.234 32.259 32.500 -0.011 0.000 0.714 8 K HN 0.475 nan 8.250 nan 0.000 0.440 9 A N 1.222 124.045 122.820 0.004 0.000 1.902 9 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 9 A C 2.102 179.689 177.584 0.005 0.000 1.181 9 A CA 1.195 53.233 52.037 0.001 0.000 0.623 9 A CB -0.514 18.496 19.000 0.016 0.000 0.818 9 A HN 0.303 nan 8.150 nan 0.000 0.443 10 L N -0.392 120.870 121.223 0.064 0.000 2.056 10 L HA -0.167 4.171 4.340 -0.003 0.000 0.207 10 L C 2.322 179.217 176.870 0.041 0.000 1.078 10 L CA 1.050 55.978 54.840 0.147 0.000 0.749 10 L CB -0.601 41.609 42.059 0.252 0.000 0.901 10 L HN 0.386 nan 8.230 nan 0.000 0.433 11 N N 0.110 118.816 118.700 0.009 0.000 2.166 11 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 11 N C 1.376 176.852 175.510 -0.056 0.000 1.019 11 N CA 1.418 54.458 53.050 -0.016 0.000 0.856 11 N CB -0.270 38.206 38.487 -0.018 0.000 0.993 11 N HN 0.336 nan 8.380 nan 0.000 0.426 12 D N 0.583 120.943 120.400 -0.067 0.000 2.117 12 D HA -0.137 4.501 4.640 -0.003 0.000 0.197 12 D C 1.964 178.173 176.300 -0.151 0.000 0.987 12 D CA 0.879 54.831 54.000 -0.079 0.000 0.829 12 D CB -0.211 40.551 40.800 -0.064 0.000 0.961 12 D HN 0.187 nan 8.370 nan 0.000 0.460 13 Q N 0.679 120.317 119.800 -0.269 0.000 2.119 13 Q HA -0.034 4.304 4.340 -0.003 0.000 0.201 13 Q C 2.180 177.809 176.000 -0.618 0.000 0.972 13 Q CA 0.691 56.181 55.803 -0.520 0.000 0.847 13 Q CB -0.546 27.718 28.738 -0.790 0.000 0.903 13 Q HN 0.324 nan 8.270 nan 0.000 0.433 14 L N 0.595 121.523 121.223 -0.492 0.000 2.043 14 L HA -0.242 4.096 4.340 -0.003 0.000 0.212 14 L C 2.250 179.074 176.870 -0.077 0.000 1.075 14 L CA 1.920 56.627 54.840 -0.221 0.000 0.752 14 L CB -0.460 41.606 42.059 0.012 0.000 0.891 14 L HN 0.434 nan 8.230 nan 0.000 0.432 15 N N 0.056 118.724 118.700 -0.054 0.000 2.216 15 N HA -0.203 4.535 4.740 -0.003 0.000 0.183 15 N C 1.930 177.485 175.510 0.075 0.000 1.017 15 N CA 1.073 54.136 53.050 0.023 0.000 0.861 15 N CB -0.031 38.468 38.487 0.020 0.000 0.986 15 N HN 0.369 nan 8.380 nan 0.000 0.428 16 R N 0.542 121.060 120.500 0.031 0.000 2.091 16 R HA -0.080 4.258 4.340 -0.003 0.000 0.238 16 R C 1.914 178.332 176.300 0.196 0.000 1.136 16 R CA 1.175 57.355 56.100 0.133 0.000 0.959 16 R CB -0.104 30.214 30.300 0.031 0.000 0.856 16 R HN 0.321 nan 8.270 nan 0.000 0.437 17 E N 0.858 121.107 120.200 0.081 0.000 2.077 17 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 17 E C 2.166 178.879 176.600 0.188 0.000 0.989 17 E CA 1.004 57.507 56.400 0.171 0.000 0.800 17 E CB -0.242 29.556 29.700 0.163 0.000 0.746 17 E HN 0.364 nan 8.360 nan 0.000 0.452 18 L N -0.138 121.173 121.223 0.146 0.000 2.046 18 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 18 L C 2.606 179.566 176.870 0.150 0.000 1.077 18 L CA 1.299 56.211 54.840 0.120 0.000 0.747 18 L CB -0.496 41.611 42.059 0.081 0.000 0.896 18 L HN 0.141 nan 8.230 nan 0.000 0.432 19 Y N 0.299 120.661 120.300 0.104 0.000 2.224 19 Y HA -0.259 4.289 4.550 -0.003 0.000 0.289 19 Y C 2.751 178.698 175.900 0.079 0.000 1.146 19 Y CA 1.662 59.842 58.100 0.133 0.000 1.182 19 Y CB -0.157 38.379 38.460 0.127 0.000 0.983 19 Y HN 0.057 nan 8.280 nan 0.000 0.524 20 S N 0.332 116.087 115.700 0.092 0.000 2.370 20 S HA -0.258 4.210 4.470 -0.003 0.000 0.226 20 S C 2.271 176.734 174.600 -0.229 0.000 1.033 20 S CA 1.200 59.333 58.200 -0.112 0.000 1.011 20 S CB -0.827 62.548 63.200 0.293 0.000 0.852 20 S HN 0.666 nan 8.310 nan 0.000 0.457 21 A N 0.393 123.231 122.820 0.029 0.000 1.877 21 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 21 A C 1.986 179.639 177.584 0.116 0.000 1.186 21 A CA 1.464 53.564 52.037 0.105 0.000 0.620 21 A CB -0.946 18.107 19.000 0.088 0.000 0.822 21 A HN 0.528 nan 8.150 nan 0.000 0.443 22 Y N -0.244 119.975 120.300 -0.135 0.000 2.274 22 Y HA -0.109 4.439 4.550 -0.003 0.000 0.290 22 Y C 2.047 177.805 175.900 -0.236 0.000 1.145 22 Y CA 1.154 59.190 58.100 -0.107 0.000 1.203 22 Y CB -0.329 38.051 38.460 -0.133 0.000 0.984 22 Y HN 0.303 nan 8.280 nan 0.000 0.533 23 L N -1.228 119.664 121.223 -0.552 0.000 2.072 23 L HA -0.159 4.179 4.340 -0.003 0.000 0.205 23 L C 1.831 178.521 176.870 -0.300 0.000 1.079 23 L CA 1.715 56.184 54.840 -0.618 0.000 0.752 23 L CB -1.105 40.372 42.059 -0.970 0.000 0.906 23 L HN 0.068 nan 8.230 nan 0.000 0.436 24 Y N -1.402 118.856 120.300 -0.071 0.000 2.274 24 Y HA -0.193 4.355 4.550 -0.003 0.000 0.290 24 Y C 2.366 178.365 175.900 0.165 0.000 1.145 24 Y CA 1.039 59.159 58.100 0.033 0.000 1.203 24 Y CB -1.057 37.434 38.460 0.051 0.000 0.984 24 Y HN 0.235 nan 8.280 nan 0.000 0.533 25 F N 0.405 120.417 119.950 0.104 0.000 2.113 25 F HA -0.110 4.415 4.527 -0.003 0.000 0.297 25 F C 2.345 178.171 175.800 0.044 0.000 1.103 25 F CA 0.914 58.967 58.000 0.087 0.000 1.248 25 F CB -0.863 38.204 39.000 0.111 0.000 0.999 25 F HN -0.020 nan 8.300 nan 0.000 0.475 26 A N 0.046 122.810 122.820 -0.093 0.000 1.972 26 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 26 A C 2.327 179.997 177.584 0.144 0.000 1.169 26 A CA 1.802 53.781 52.037 -0.098 0.000 0.635 26 A CB -0.771 18.178 19.000 -0.084 0.000 0.810 26 A HN 0.468 nan 8.150 nan 0.000 0.446 27 M N -0.726 118.960 119.600 0.143 0.000 2.159 27 M HA -0.144 4.334 4.480 -0.003 0.000 0.263 27 M C 2.548 179.051 176.300 0.337 0.000 1.063 27 M CA 1.316 56.656 55.300 0.067 0.000 1.110 27 M CB -0.410 32.147 32.600 -0.072 0.000 1.374 27 M HN 0.503 nan 8.290 nan 0.000 0.411 28 A N 0.525 123.545 122.820 0.332 0.000 1.877 28 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 28 A C 2.367 180.088 177.584 0.228 0.000 1.186 28 A CA 1.991 54.245 52.037 0.362 0.000 0.620 28 A CB -1.018 18.183 19.000 0.335 0.000 0.822 28 A HN 0.497 nan 8.150 nan 0.000 0.443 29 A N -1.409 121.435 122.820 0.041 0.000 1.940 29 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 29 A C 2.145 179.779 177.584 0.082 0.000 1.176 29 A CA 1.845 53.868 52.037 -0.023 0.000 0.631 29 A CB -0.810 18.091 19.000 -0.164 0.000 0.814 29 A HN 0.866 nan 8.150 nan 0.000 0.446 30 Y N -0.808 119.504 120.300 0.019 0.000 2.163 30 Y HA -0.141 4.407 4.550 -0.003 0.000 0.288 30 Y C 1.865 177.730 175.900 -0.058 0.000 1.136 30 Y CA 1.751 59.835 58.100 -0.026 0.000 1.147 30 Y CB -0.505 37.958 38.460 0.005 0.000 0.987 30 Y HN 0.225 nan 8.280 nan 0.000 0.509 31 F N 0.875 120.789 119.950 -0.060 0.000 2.171 31 F HA -0.095 4.430 4.527 -0.004 0.000 0.300 31 F C 2.447 178.183 175.800 -0.108 0.000 1.090 31 F CA 1.777 59.677 58.000 -0.165 0.000 1.293 31 F CB -0.783 38.276 39.000 0.098 0.000 1.013 31 F HN 0.109 nan 8.300 nan 0.000 0.486 32 E N 0.515 120.809 120.200 0.157 0.000 2.085 32 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 32 E C 1.738 178.351 176.600 0.021 0.000 0.994 32 E CA 1.702 58.159 56.400 0.095 0.000 0.801 32 E CB -0.363 29.389 29.700 0.088 0.000 0.743 32 E HN 0.396 nan 8.360 nan 0.000 0.453 33 D N -1.311 119.070 120.400 -0.031 0.000 2.178 33 D HA -0.137 4.501 4.640 -0.003 0.000 0.201 33 D C 1.247 177.493 176.300 -0.091 0.000 0.980 33 D CA 0.561 54.526 54.000 -0.058 0.000 0.842 33 D CB 0.030 40.790 40.800 -0.067 0.000 0.948 33 D HN 0.152 nan 8.370 nan 0.000 0.472 34 L N -0.326 120.801 121.223 -0.160 0.000 2.599 34 L HA 0.289 4.627 4.340 -0.003 0.000 0.230 34 L C 1.842 178.683 176.870 -0.048 0.000 1.141 34 L CA 1.137 55.886 54.840 -0.152 0.000 0.877 34 L CB -0.464 41.433 42.059 -0.271 0.000 1.009 34 L HN 0.319 nan 8.230 nan 0.000 0.447 35 G N -0.431 108.363 108.800 -0.010 0.000 2.168 35 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.263 35 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.263 35 G C 0.453 175.383 174.900 0.049 0.000 0.977 35 G CA 0.357 45.472 45.100 0.026 0.000 0.659 35 G HN 0.316 nan 8.290 nan 0.000 0.533 36 L N 0.833 122.100 121.223 0.073 0.000 2.389 36 L HA 0.353 4.691 4.340 -0.003 0.000 0.265 36 L C 1.537 178.496 176.870 0.148 0.000 1.167 36 L CA -0.465 54.445 54.840 0.116 0.000 1.045 36 L CB 0.480 42.611 42.059 0.121 0.000 1.351 36 L HN 0.214 nan 8.230 nan 0.000 0.419 37 E N 1.900 122.153 120.200 0.088 0.000 2.204 37 E HA -0.152 4.196 4.350 -0.003 0.000 0.195 37 E C 1.976 178.619 176.600 0.072 0.000 0.990 37 E CA 1.131 57.579 56.400 0.079 0.000 0.821 37 E CB 0.203 29.928 29.700 0.042 0.000 0.750 37 E HN 0.884 nan 8.360 nan 0.000 0.477 38 G N 0.498 109.323 108.800 0.041 0.000 2.394 38 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.214 38 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.214 38 G C 1.216 176.082 174.900 -0.058 0.000 1.176 38 G CA 0.119 45.200 45.100 -0.031 0.000 0.786 38 G HN 0.120 nan 8.290 nan 0.000 0.533 39 F N 1.905 121.736 119.950 -0.198 0.000 2.126 39 F HA -0.012 4.513 4.527 -0.004 0.000 0.299 39 F C 3.056 178.736 175.800 -0.200 0.000 1.096 39 F CA 1.158 58.903 58.000 -0.425 0.000 1.255 39 F CB -0.241 38.144 39.000 -1.026 0.000 0.997 39 F HN 0.239 nan 8.300 nan 0.000 0.479 40 A N 0.102 123.029 122.820 0.179 0.000 1.877 40 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 40 A C 2.098 179.816 177.584 0.223 0.000 1.186 40 A CA 1.924 54.123 52.037 0.269 0.000 0.620 40 A CB -0.766 18.384 19.000 0.250 0.000 0.822 40 A HN 0.334 nan 8.150 nan 0.000 0.443 41 N N -1.520 117.275 118.700 0.157 0.000 2.244 41 N HA -0.168 4.570 4.740 -0.003 0.000 0.183 41 N C 1.372 176.952 175.510 0.117 0.000 1.016 41 N CA 1.217 54.339 53.050 0.119 0.000 0.866 41 N CB -0.542 37.986 38.487 0.068 0.000 0.980 41 N HN 0.762 nan 8.380 nan 0.000 0.430 42 W N 1.390 122.656 121.300 -0.057 0.000 2.338 42 W HA -0.085 4.574 4.660 -0.003 0.000 0.304 42 W C 2.017 178.511 176.519 -0.041 0.000 1.212 42 W CA 1.264 58.559 57.345 -0.083 0.000 1.264 42 W CB 0.009 29.373 29.460 -0.160 0.000 1.142 42 W HN -0.033 nan 8.180 nan 0.000 0.512 43 M N -0.017 119.798 119.600 0.358 0.000 2.288 43 M HA -0.087 4.391 4.480 -0.003 0.000 0.266 43 M C 1.766 178.158 176.300 0.154 0.000 1.072 43 M CA 1.473 56.941 55.300 0.281 0.000 1.132 43 M CB -1.034 31.817 32.600 0.418 0.000 1.386 43 M HN -0.008 nan 8.290 nan 0.000 0.432 44 K N 0.477 120.973 120.400 0.159 0.000 2.097 44 K HA -0.035 4.283 4.320 -0.003 0.000 0.205 44 K C 2.106 178.696 176.600 -0.017 0.000 1.050 44 K CA 1.447 57.811 56.287 0.128 0.000 0.938 44 K CB -0.232 32.349 32.500 0.136 0.000 0.718 44 K HN 0.266 nan 8.250 nan 0.000 0.442 45 A N 0.913 123.667 122.820 -0.110 0.000 1.933 45 A HA -0.243 4.075 4.320 -0.003 0.000 0.218 45 A C 2.153 179.565 177.584 -0.287 0.000 1.175 45 A CA 1.638 53.544 52.037 -0.217 0.000 0.628 45 A CB -0.452 18.358 19.000 -0.318 0.000 0.814 45 A HN 0.226 nan 8.150 nan 0.000 0.444 46 Q N -0.268 119.299 119.800 -0.390 0.000 2.123 46 Q HA 0.069 4.407 4.340 -0.003 0.000 0.199 46 Q C 2.022 177.948 176.000 -0.123 0.000 0.966 46 Q CA 1.797 57.343 55.803 -0.428 0.000 0.845 46 Q CB -0.592 27.725 28.738 -0.701 0.000 0.907 46 Q HN 0.546 nan 8.270 nan 0.000 0.439 47 A N 0.469 123.299 122.820 0.017 0.000 1.877 47 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 47 A C 1.953 179.539 177.584 0.004 0.000 1.186 47 A CA 1.731 53.838 52.037 0.115 0.000 0.620 47 A CB -0.630 18.448 19.000 0.131 0.000 0.822 47 A HN 0.533 nan 8.150 nan 0.000 0.443 48 E N -0.842 119.320 120.200 -0.063 0.000 2.153 48 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 48 E C 2.031 178.571 176.600 -0.099 0.000 0.988 48 E CA 1.082 57.432 56.400 -0.084 0.000 0.811 48 E CB -0.086 29.558 29.700 -0.093 0.000 0.746 48 E HN 0.776 nan 8.360 nan 0.000 0.466 49 E N 0.528 120.644 120.200 -0.141 0.000 2.152 49 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 49 E C 1.650 178.020 176.600 -0.383 0.000 0.983 49 E CA 0.615 56.883 56.400 -0.219 0.000 0.818 49 E CB 0.289 29.858 29.700 -0.218 0.000 0.758 49 E HN 0.167 nan 8.360 nan 0.000 0.467 50 E N 0.585 120.673 120.200 -0.186 0.000 2.072 50 E HA -0.137 4.211 4.350 -0.003 0.000 0.190 50 E C 2.228 178.847 176.600 0.032 0.000 0.982 50 E CA 0.549 56.909 56.400 -0.066 0.000 0.803 50 E CB -0.222 29.583 29.700 0.175 0.000 0.755 50 E HN 0.408 nan 8.360 nan 0.000 0.453 51 I N 1.139 121.718 120.570 0.015 0.000 2.248 51 I HA -0.236 3.931 4.170 -0.003 0.000 0.248 51 I C 2.451 178.607 176.117 0.064 0.000 1.107 51 I CA 1.446 62.767 61.300 0.034 0.000 1.373 51 I CB -0.548 37.443 38.000 -0.015 0.000 1.055 51 I HN 0.123 nan 8.210 nan 0.000 0.418 52 G N -0.352 108.460 108.800 0.020 0.000 2.422 52 G HA2 -0.235 3.722 3.960 -0.003 0.000 0.218 52 G HA3 -0.235 3.722 3.960 -0.003 0.000 0.218 52 G C 1.369 176.427 174.900 0.264 0.000 1.146 52 G CA 0.815 45.958 45.100 0.071 0.000 0.769 52 G HN 0.489 nan 8.290 nan 0.000 0.547 53 H N 0.372 119.634 119.070 0.321 0.000 2.357 53 H HA 0.099 4.653 4.556 -0.003 0.000 0.301 53 H C 2.980 178.645 175.328 0.563 0.000 1.082 53 H CA 0.496 56.882 56.048 0.563 0.000 1.342 53 H CB 0.119 30.285 29.762 0.673 0.000 1.389 53 H HN 0.431 nan 8.280 nan 0.000 0.511 54 A N 1.232 124.334 122.820 0.470 0.000 1.902 54 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 54 A C 2.348 180.164 177.584 0.388 0.000 1.181 54 A CA 1.170 53.432 52.037 0.376 0.000 0.623 54 A CB -0.749 18.378 19.000 0.212 0.000 0.818 54 A HN 0.279 nan 8.150 nan 0.000 0.443 55 L N -1.231 120.151 121.223 0.265 0.000 2.083 55 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 55 L C 2.838 179.884 176.870 0.294 0.000 1.083 55 L CA 1.461 56.410 54.840 0.182 0.000 0.752 55 L CB -0.440 41.644 42.059 0.042 0.000 0.899 55 L HN 0.346 nan 8.230 nan 0.000 0.433 56 R N -0.839 119.857 120.500 0.326 0.000 2.105 56 R HA -0.162 4.176 4.340 -0.003 0.000 0.239 56 R C 2.254 178.794 176.300 0.401 0.000 1.135 56 R CA 1.545 57.833 56.100 0.313 0.000 0.967 56 R CB -0.344 30.122 30.300 0.277 0.000 0.861 56 R HN 0.197 nan 8.270 nan 0.000 0.442 57 F N -1.023 119.217 119.950 0.484 0.000 2.146 57 F HA -0.210 4.315 4.527 -0.004 0.000 0.298 57 F C 2.265 178.215 175.800 0.251 0.000 1.096 57 F CA 1.259 59.483 58.000 0.373 0.000 1.275 57 F CB -0.477 38.671 39.000 0.246 0.000 1.008 57 F HN 0.048 nan 8.300 nan 0.000 0.480 58 Y N 1.331 121.816 120.300 0.310 0.000 2.181 58 Y HA -0.229 4.319 4.550 -0.003 0.000 0.288 58 Y C 2.156 178.175 175.900 0.198 0.000 1.146 58 Y CA 1.624 59.854 58.100 0.217 0.000 1.164 58 Y CB -0.802 37.795 38.460 0.228 0.000 0.982 58 Y HN -0.062 nan 8.280 nan 0.000 0.515 59 N N -0.595 118.394 118.700 0.482 0.000 2.188 59 N HA -0.221 4.517 4.740 -0.003 0.000 0.184 59 N C 1.742 177.303 175.510 0.085 0.000 1.018 59 N CA 1.675 54.911 53.050 0.309 0.000 0.858 59 N CB -0.983 37.638 38.487 0.224 0.000 0.989 59 N HN 0.564 nan 8.380 nan 0.000 0.426 60 Y N 1.518 121.707 120.300 -0.186 0.000 2.184 60 Y HA 0.021 4.569 4.550 -0.003 0.000 0.290 60 Y C 2.179 177.874 175.900 -0.342 0.000 1.129 60 Y CA 1.052 58.885 58.100 -0.445 0.000 1.144 60 Y CB -0.400 37.319 38.460 -1.236 0.000 0.995 60 Y HN -0.075 nan 8.280 nan 0.000 0.513 61 I N -0.707 119.680 120.570 -0.305 0.000 2.194 61 I HA -0.405 3.763 4.170 -0.003 0.000 0.246 61 I C 1.799 177.593 176.117 -0.540 0.000 1.093 61 I CA 1.728 62.769 61.300 -0.432 0.000 1.355 61 I CB -0.564 37.208 38.000 -0.380 0.000 1.046 61 I HN 0.218 nan 8.210 nan 0.000 0.413 62 Y N 0.749 120.873 120.300 -0.294 0.000 2.293 62 Y HA -0.214 4.334 4.550 -0.003 0.000 0.291 62 Y C 2.297 178.055 175.900 -0.237 0.000 1.137 62 Y CA 1.106 59.050 58.100 -0.260 0.000 1.202 62 Y CB -0.532 37.772 38.460 -0.260 0.000 0.990 62 Y HN 0.217 nan 8.280 nan 0.000 0.537 63 D N -0.407 119.899 120.400 -0.155 0.000 2.219 63 D HA -0.090 4.548 4.640 -0.003 0.000 0.205 63 D C 1.502 177.638 176.300 -0.273 0.000 0.970 63 D CA 0.864 54.750 54.000 -0.189 0.000 0.851 63 D CB -0.044 40.632 40.800 -0.207 0.000 0.943 63 D HN 0.201 nan 8.370 nan 0.000 0.488 64 R N 0.725 120.961 120.500 -0.440 0.000 2.391 64 R HA 0.075 4.413 4.340 -0.003 0.000 0.249 64 R C 0.278 176.442 176.300 -0.226 0.000 0.957 64 R CA -0.273 55.604 56.100 -0.372 0.000 1.093 64 R CB -0.946 29.030 30.300 -0.540 0.000 1.156 64 R HN 0.047 nan 8.270 nan 0.000 0.526 65 N N -0.350 118.249 118.700 -0.169 0.000 2.741 65 N HA -0.155 4.582 4.740 -0.003 0.000 0.251 65 N C 0.244 175.678 175.510 -0.127 0.000 1.112 65 N CA 1.085 54.077 53.050 -0.097 0.000 0.750 65 N CB -0.760 37.686 38.487 -0.069 0.000 1.119 65 N HN 0.503 nan 8.380 nan 0.000 0.561 66 G N -0.356 108.306 108.800 -0.230 0.000 2.525 66 G HA2 0.569 4.527 3.960 -0.003 0.000 0.287 66 G HA3 0.569 4.527 3.960 -0.003 0.000 0.287 66 G C -0.408 174.258 174.900 -0.390 0.000 1.350 66 G CA -0.259 44.683 45.100 -0.264 0.000 1.039 66 G HN 0.383 nan 8.290 nan 0.000 0.513 67 R N -0.910 119.364 120.500 -0.377 0.000 2.502 67 R HA 0.434 4.771 4.340 -0.003 0.000 0.298 67 R C -1.014 175.078 176.300 -0.346 0.000 1.018 67 R CA -0.536 55.355 56.100 -0.349 0.000 0.899 67 R CB 1.258 31.490 30.300 -0.113 0.000 1.181 67 R HN 0.333 nan 8.270 nan 0.000 0.444 68 V N 4.116 123.761 119.914 -0.447 0.000 2.585 68 V HA 0.141 4.259 4.120 -0.003 0.000 0.296 68 V C 0.326 176.394 176.094 -0.043 0.000 1.035 68 V CA 0.382 62.562 62.300 -0.202 0.000 1.084 68 V CB 1.028 32.785 31.823 -0.112 0.000 0.953 68 V HN 0.752 nan 8.190 nan 0.000 0.483 69 E N 4.646 124.834 120.200 -0.020 0.000 2.199 69 E HA 0.506 4.854 4.350 -0.003 0.000 0.265 69 E C -1.345 175.274 176.600 0.030 0.000 0.882 69 E CA -0.726 55.681 56.400 0.012 0.000 0.759 69 E CB 1.438 31.137 29.700 -0.002 0.000 1.148 69 E HN 0.582 nan 8.360 nan 0.000 0.412 70 L N 4.297 125.547 121.223 0.045 0.000 2.289 70 L HA 0.420 4.758 4.340 -0.003 0.000 0.285 70 L C -0.117 176.770 176.870 0.029 0.000 1.049 70 L CA -0.692 54.176 54.840 0.046 0.000 0.804 70 L CB 0.979 43.074 42.059 0.060 0.000 1.195 70 L HN 0.470 nan 8.230 nan 0.000 0.428 71 D N 0.972 121.387 120.400 0.025 0.000 2.449 71 D HA 0.259 4.897 4.640 -0.003 0.000 0.250 71 D C -0.361 175.952 176.300 0.021 0.000 1.050 71 D CA -0.612 53.399 54.000 0.018 0.000 1.024 71 D CB 1.296 42.103 40.800 0.012 0.000 1.218 71 D HN 0.551 nan 8.370 nan 0.000 0.566 72 E N -0.220 119.991 120.200 0.019 0.000 2.418 72 E HA 0.226 4.574 4.350 -0.003 0.000 0.261 72 E C -0.466 176.157 176.600 0.040 0.000 1.070 72 E CA -0.048 56.366 56.400 0.023 0.000 0.931 72 E CB 0.516 30.230 29.700 0.024 0.000 0.954 72 E HN 0.289 nan 8.360 nan 0.000 0.439 73 I N 3.255 123.853 120.570 0.046 0.000 2.330 73 I HA 0.252 4.420 4.170 -0.003 0.000 0.289 73 I C -1.957 174.278 176.117 0.196 0.000 1.001 73 I CA -2.454 58.914 61.300 0.113 0.000 1.193 73 I CB 1.214 39.219 38.000 0.008 0.000 1.345 73 I HN 0.526 nan 8.210 nan 0.000 0.461 74 P HA 0.052 nan 4.420 nan 0.000 0.275 74 P C -0.557 176.967 177.300 0.374 0.000 1.228 74 P CA -0.605 62.614 63.100 0.199 0.000 0.786 74 P CB 0.700 32.411 31.700 0.019 0.000 0.927 75 K N 4.110 124.657 120.400 0.246 0.000 2.466 75 K HA 0.031 4.349 4.320 -0.003 0.000 0.278 75 K C -1.745 174.945 176.600 0.149 0.000 1.048 75 K CA -0.841 55.556 56.287 0.183 0.000 1.088 75 K CB -0.263 32.285 32.500 0.081 0.000 0.884 75 K HN 0.377 nan 8.250 nan 0.000 0.478 76 P HA 0.272 nan 4.420 nan 0.000 0.276 76 P C -2.655 174.576 177.300 -0.115 0.000 1.252 76 P CA -1.520 61.583 63.100 0.005 0.000 0.802 76 P CB 0.048 31.595 31.700 -0.256 0.000 1.035 77 P HA 0.138 nan 4.420 nan 0.000 0.269 77 P C 0.838 177.818 177.300 -0.533 0.000 1.215 77 P CA -0.071 62.781 63.100 -0.413 0.000 0.780 77 P CB 0.591 31.890 31.700 -0.669 0.000 0.898 78 K N 0.836 120.938 120.400 -0.497 0.000 2.186 78 K HA 0.027 4.345 4.320 -0.003 0.000 0.202 78 K C 0.413 176.740 176.600 -0.454 0.000 1.052 78 K CA 0.975 57.047 56.287 -0.359 0.000 0.965 78 K CB 0.360 32.725 32.500 -0.224 0.000 0.746 78 K HN 0.465 nan 8.250 nan 0.000 0.457 79 E N -1.104 118.591 120.200 -0.842 0.000 2.413 79 E HA 0.260 4.608 4.350 -0.003 0.000 0.277 79 E C -1.760 174.220 176.600 -1.033 0.000 0.958 79 E CA -0.949 55.078 56.400 -0.622 0.000 0.779 79 E CB 1.362 30.878 29.700 -0.308 0.000 1.278 79 E HN 0.063 nan 8.360 nan 0.000 0.456 80 W N 1.001 121.929 121.300 -0.620 0.000 3.107 80 W HA 0.221 4.879 4.660 -0.004 0.000 0.331 80 W C 0.445 176.819 176.519 -0.242 0.000 1.204 80 W CA -0.360 56.689 57.345 -0.493 0.000 1.184 80 W CB 1.639 30.677 29.460 -0.704 0.000 1.421 80 W HN 0.727 nan 8.180 nan 0.000 0.544 81 E N 0.946 121.194 120.200 0.080 0.000 2.265 81 E HA -0.102 4.246 4.350 -0.003 0.000 0.196 81 E C 0.538 177.223 176.600 0.143 0.000 0.996 81 E CA 1.190 57.642 56.400 0.087 0.000 0.832 81 E CB 0.289 30.027 29.700 0.063 0.000 0.756 81 E HN 0.330 nan 8.360 nan 0.000 0.491 82 S N -2.825 112.984 115.700 0.183 0.000 2.597 82 S HA 0.158 4.626 4.470 -0.003 0.000 0.274 82 S C -2.682 172.045 174.600 0.211 0.000 1.132 82 S CA -1.271 57.045 58.200 0.194 0.000 0.835 82 S CB 1.409 64.678 63.200 0.116 0.000 1.092 82 S HN -0.319 nan 8.310 nan 0.000 0.457 83 P HA -0.144 nan 4.420 nan 0.000 0.216 83 P C 1.768 179.219 177.300 0.251 0.000 1.157 83 P CA 1.003 64.259 63.100 0.260 0.000 0.880 83 P CB -0.037 31.688 31.700 0.040 0.000 0.791 84 L N -0.113 121.198 121.223 0.146 0.000 1.990 84 L HA -0.206 4.132 4.340 -0.003 0.000 0.213 84 L C 1.981 178.949 176.870 0.163 0.000 1.072 84 L CA 2.144 57.067 54.840 0.139 0.000 0.755 84 L CB -1.390 40.723 42.059 0.089 0.000 0.889 84 L HN -0.215 nan 8.230 nan 0.000 0.432 85 K N -0.398 120.081 120.400 0.131 0.000 2.209 85 K HA -0.028 4.290 4.320 -0.003 0.000 0.204 85 K C 2.063 178.695 176.600 0.052 0.000 1.048 85 K CA 1.267 57.630 56.287 0.127 0.000 0.940 85 K CB -0.547 32.040 32.500 0.144 0.000 0.729 85 K HN 0.519 nan 8.250 nan 0.000 0.451 86 A N -0.267 122.501 122.820 -0.087 0.000 1.898 86 A HA -0.085 4.233 4.320 -0.003 0.000 0.216 86 A C 1.958 179.381 177.584 -0.268 0.000 1.181 86 A CA 1.132 52.827 52.037 -0.569 0.000 0.620 86 A CB -0.666 17.936 19.000 -0.663 0.000 0.819 86 A HN 0.262 nan 8.150 nan 0.000 0.442 87 F N 0.218 120.150 119.950 -0.030 0.000 2.325 87 F HA -0.070 4.456 4.527 -0.002 0.000 0.299 87 F C 2.393 178.244 175.800 0.086 0.000 1.090 87 F CA 1.476 59.499 58.000 0.039 0.000 1.392 87 F CB -0.067 38.949 39.000 0.028 0.000 1.053 87 F HN 0.305 nan 8.300 nan 0.000 0.521 88 E N 0.008 120.347 120.200 0.232 0.000 2.110 88 E HA -0.218 4.129 4.350 -0.003 0.000 0.193 88 E C 2.359 179.092 176.600 0.222 0.000 0.988 88 E CA 1.035 57.577 56.400 0.235 0.000 0.804 88 E CB -0.253 29.560 29.700 0.189 0.000 0.745 88 E HN 0.398 nan 8.360 nan 0.000 0.458 89 A N 1.213 124.108 122.820 0.124 0.000 1.929 89 A HA 0.000 4.318 4.320 -0.003 0.000 0.216 89 A C 2.339 180.018 177.584 0.158 0.000 1.176 89 A CA 1.344 53.466 52.037 0.143 0.000 0.628 89 A CB -0.442 18.662 19.000 0.173 0.000 0.816 89 A HN 0.282 nan 8.150 nan 0.000 0.444 90 A N -1.264 121.605 122.820 0.082 0.000 1.877 90 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 90 A C 2.141 179.938 177.584 0.356 0.000 1.186 90 A CA 1.693 53.855 52.037 0.209 0.000 0.620 90 A CB -0.853 18.123 19.000 -0.039 0.000 0.822 90 A HN 0.619 nan 8.150 nan 0.000 0.443 91 Y N 0.599 120.997 120.300 0.164 0.000 2.128 91 Y HA -0.225 4.324 4.550 -0.003 0.000 0.284 91 Y C 2.363 178.375 175.900 0.185 0.000 1.154 91 Y CA 1.984 60.192 58.100 0.180 0.000 1.149 91 Y CB -0.635 37.923 38.460 0.162 0.000 0.976 91 Y HN 0.571 nan 8.280 nan 0.000 0.505 92 E N -1.344 118.960 120.200 0.174 0.000 2.086 92 E HA -0.381 3.967 4.350 -0.003 0.000 0.200 92 E C 2.153 178.836 176.600 0.138 0.000 1.012 92 E CA 1.793 58.247 56.400 0.090 0.000 0.812 92 E CB -0.434 29.346 29.700 0.135 0.000 0.743 92 E HN 0.664 nan 8.360 nan 0.000 0.453 93 H N 0.391 119.550 119.070 0.148 0.000 2.321 93 H HA -0.088 4.465 4.556 -0.003 0.000 0.300 93 H C 2.009 177.495 175.328 0.264 0.000 1.087 93 H CA 1.985 58.157 56.048 0.207 0.000 1.319 93 H CB 0.133 30.005 29.762 0.184 0.000 1.379 93 H HN 0.159 nan 8.280 nan 0.000 0.501 94 E N 0.819 121.175 120.200 0.259 0.000 2.058 94 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 94 E C 2.200 178.801 176.600 0.002 0.000 0.997 94 E CA 1.194 57.690 56.400 0.159 0.000 0.801 94 E CB -0.181 29.659 29.700 0.232 0.000 0.746 94 E HN 0.496 nan 8.360 nan 0.000 0.450 95 K N 0.086 120.450 120.400 -0.059 0.000 2.103 95 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 95 K C 2.006 178.576 176.600 -0.051 0.000 1.048 95 K CA 1.287 57.520 56.287 -0.090 0.000 0.930 95 K CB -0.356 32.059 32.500 -0.142 0.000 0.716 95 K HN 0.065 nan 8.250 nan 0.000 0.444 96 F N 1.447 121.294 119.950 -0.171 0.000 2.102 96 F HA -0.203 4.322 4.527 -0.003 0.000 0.298 96 F C 1.742 177.402 175.800 -0.233 0.000 1.105 96 F CA 1.232 59.118 58.000 -0.190 0.000 1.239 96 F CB -0.056 38.815 39.000 -0.214 0.000 0.991 96 F HN -0.115 nan 8.300 nan 0.000 0.474 97 I N 0.114 120.485 120.570 -0.331 0.000 2.179 97 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 97 I C 2.524 178.400 176.117 -0.401 0.000 1.088 97 I CA 1.534 62.606 61.300 -0.379 0.000 1.357 97 I CB -1.661 36.263 38.000 -0.127 0.000 1.051 97 I HN 0.160 nan 8.210 nan 0.000 0.409 98 S N 0.433 115.921 115.700 -0.354 0.000 2.370 98 S HA -0.227 4.241 4.470 -0.003 0.000 0.226 98 S C 2.032 176.081 174.600 -0.917 0.000 1.033 98 S CA 1.340 59.188 58.200 -0.586 0.000 1.011 98 S CB -0.211 62.738 63.200 -0.418 0.000 0.852 98 S HN 0.378 nan 8.310 nan 0.000 0.457 99 K N 0.952 121.036 120.400 -0.527 0.000 2.002 99 K HA -0.055 4.263 4.320 -0.003 0.000 0.209 99 K C 2.472 178.859 176.600 -0.355 0.000 1.048 99 K CA 1.284 57.380 56.287 -0.318 0.000 0.930 99 K CB -0.415 31.982 32.500 -0.172 0.000 0.714 99 K HN 0.227 nan 8.250 nan 0.000 0.438 100 S N 0.777 116.180 115.700 -0.496 0.000 2.380 100 S HA -0.151 4.317 4.470 -0.003 0.000 0.229 100 S C 1.876 176.297 174.600 -0.299 0.000 1.043 100 S CA 1.227 59.160 58.200 -0.444 0.000 1.038 100 S CB -0.131 62.711 63.200 -0.596 0.000 0.872 100 S HN 0.237 nan 8.310 nan 0.000 0.456 101 I N 0.117 120.481 120.570 -0.343 0.000 2.277 101 I HA -0.081 4.087 4.170 -0.003 0.000 0.243 101 I C 2.005 178.061 176.117 -0.101 0.000 1.094 101 I CA 1.179 62.343 61.300 -0.226 0.000 1.393 101 I CB -1.503 36.353 38.000 -0.240 0.000 1.078 101 I HN 0.328 nan 8.210 nan 0.000 0.417 102 Y N 1.715 121.974 120.300 -0.069 0.000 2.114 102 Y HA -0.230 4.318 4.550 -0.004 0.000 0.282 102 Y C 2.642 178.510 175.900 -0.053 0.000 1.165 102 Y CA 1.003 59.071 58.100 -0.053 0.000 1.148 102 Y CB -1.276 37.152 38.460 -0.054 0.000 0.972 102 Y HN 0.272 nan 8.280 nan 0.000 0.504 103 E N -0.009 120.228 120.200 0.062 0.000 2.085 103 E HA -0.204 4.144 4.350 -0.003 0.000 0.194 103 E C 2.266 178.872 176.600 0.010 0.000 0.994 103 E CA 1.264 57.674 56.400 0.016 0.000 0.801 103 E CB -0.462 29.218 29.700 -0.033 0.000 0.743 103 E HN 0.375 nan 8.360 nan 0.000 0.453 104 L N 0.140 121.361 121.223 -0.004 0.000 2.083 104 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 104 L C 2.412 179.306 176.870 0.039 0.000 1.083 104 L CA 0.960 55.812 54.840 0.021 0.000 0.752 104 L CB -0.301 41.779 42.059 0.034 0.000 0.899 104 L HN 0.184 nan 8.230 nan 0.000 0.433 105 A N -0.255 122.595 122.820 0.049 0.000 1.877 105 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 105 A C 2.479 180.078 177.584 0.025 0.000 1.186 105 A CA 1.776 53.842 52.037 0.049 0.000 0.620 105 A CB -0.825 18.223 19.000 0.080 0.000 0.822 105 A HN 0.438 nan 8.150 nan 0.000 0.443 106 A N -0.690 122.147 122.820 0.028 0.000 1.940 106 A HA -0.050 4.268 4.320 -0.003 0.000 0.219 106 A C 2.140 179.721 177.584 -0.004 0.000 1.176 106 A CA 1.807 53.848 52.037 0.006 0.000 0.631 106 A CB -0.589 18.417 19.000 0.011 0.000 0.814 106 A HN 0.674 nan 8.150 nan 0.000 0.446 107 L N -0.230 120.996 121.223 0.004 0.000 2.005 107 L HA -0.024 4.314 4.340 -0.003 0.000 0.207 107 L C 2.713 179.579 176.870 -0.007 0.000 1.072 107 L CA 2.202 57.042 54.840 0.001 0.000 0.744 107 L CB -1.019 41.046 42.059 0.010 0.000 0.895 107 L HN 0.347 nan 8.230 nan 0.000 0.433 108 A N -0.700 122.122 122.820 0.003 0.000 1.903 108 A HA -0.310 4.008 4.320 -0.003 0.000 0.219 108 A C 2.206 179.746 177.584 -0.074 0.000 1.191 108 A CA 2.286 54.316 52.037 -0.012 0.000 0.638 108 A CB -0.780 18.226 19.000 0.010 0.000 0.823 108 A HN 0.647 nan 8.150 nan 0.000 0.451 109 E N -1.109 119.047 120.200 -0.074 0.000 2.106 109 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 109 E C 2.126 178.666 176.600 -0.100 0.000 0.984 109 E CA 0.847 57.177 56.400 -0.116 0.000 0.806 109 E CB -0.122 29.533 29.700 -0.076 0.000 0.750 109 E HN 0.712 nan 8.360 nan 0.000 0.458 110 E N 0.925 121.091 120.200 -0.057 0.000 2.153 110 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 110 E C 1.227 177.800 176.600 -0.044 0.000 0.988 110 E CA 0.938 57.314 56.400 -0.041 0.000 0.811 110 E CB 0.158 29.844 29.700 -0.023 0.000 0.746 110 E HN 0.307 nan 8.360 nan 0.000 0.466 111 E N -0.028 120.143 120.200 -0.049 0.000 2.479 111 E HA 0.007 4.355 4.350 -0.003 0.000 0.193 111 E C -0.099 176.466 176.600 -0.057 0.000 1.049 111 E CA -0.073 56.306 56.400 -0.036 0.000 0.870 111 E CB 0.275 29.966 29.700 -0.015 0.000 0.944 111 E HN 0.113 nan 8.360 nan 0.000 0.492 112 K N 1.521 121.844 120.400 -0.128 0.000 3.069 112 K HA -0.168 4.150 4.320 -0.003 0.000 0.267 112 K C -0.325 176.152 176.600 -0.206 0.000 1.082 112 K CA 0.745 56.892 56.287 -0.233 0.000 0.782 112 K CB -0.874 31.582 32.500 -0.074 0.000 1.230 112 K HN 0.075 nan 8.250 nan 0.000 0.488 113 D N 0.117 120.431 120.400 -0.143 0.000 2.494 113 D HA 0.086 4.724 4.640 -0.003 0.000 0.217 113 D C 0.508 176.803 176.300 -0.008 0.000 1.153 113 D CA -0.255 53.740 54.000 -0.008 0.000 0.954 113 D CB 0.084 40.905 40.800 0.035 0.000 1.034 113 D HN 0.169 nan 8.370 nan 0.000 0.518 114 Y N 1.193 121.535 120.300 0.069 0.000 2.333 114 Y HA -0.167 4.381 4.550 -0.003 0.000 0.290 114 Y C 2.581 178.538 175.900 0.095 0.000 1.144 114 Y CA 0.816 58.958 58.100 0.070 0.000 1.228 114 Y CB 0.102 38.595 38.460 0.055 0.000 0.985 114 Y HN 0.306 nan 8.280 nan 0.000 0.542 115 S N -0.909 114.949 115.700 0.263 0.000 2.357 115 S HA -0.152 4.316 4.470 -0.003 0.000 0.221 115 S C 2.075 176.836 174.600 0.269 0.000 1.031 115 S CA 1.709 60.067 58.200 0.264 0.000 0.982 115 S CB -0.544 62.814 63.200 0.263 0.000 0.853 115 S HN 0.459 nan 8.310 nan 0.000 0.458 116 T N 1.949 116.661 114.554 0.263 0.000 2.746 116 T HA -0.083 4.265 4.350 -0.003 0.000 0.267 116 T C 1.903 176.671 174.700 0.112 0.000 1.039 116 T CA 1.407 63.606 62.100 0.165 0.000 1.142 116 T CB -0.235 68.760 68.868 0.212 0.000 0.866 116 T HN 0.202 nan 8.240 nan 0.000 0.444 117 R N 1.855 122.411 120.500 0.093 0.000 2.120 117 R HA 0.074 4.412 4.340 -0.003 0.000 0.234 117 R C 2.278 178.624 176.300 0.076 0.000 1.123 117 R CA 1.621 57.757 56.100 0.060 0.000 0.975 117 R CB -0.878 29.433 30.300 0.017 0.000 0.866 117 R HN 0.360 nan 8.270 nan 0.000 0.446 118 A N -0.177 122.713 122.820 0.118 0.000 1.872 118 A HA -0.088 4.230 4.320 -0.003 0.000 0.214 118 A C 2.071 179.715 177.584 0.101 0.000 1.187 118 A CA 1.215 53.323 52.037 0.117 0.000 0.614 118 A CB -0.889 18.200 19.000 0.148 0.000 0.826 118 A HN 0.495 nan 8.150 nan 0.000 0.442 119 F N 1.095 120.982 119.950 -0.104 0.000 2.091 119 F HA -0.202 4.323 4.527 -0.003 0.000 0.299 119 F C 1.725 177.485 175.800 -0.066 0.000 1.103 119 F CA 1.886 59.752 58.000 -0.224 0.000 1.228 119 F CB -0.507 38.029 39.000 -0.773 0.000 0.984 119 F HN 0.135 nan 8.300 nan 0.000 0.477 120 L N 0.280 121.338 121.223 -0.274 0.000 2.265 120 L HA -0.168 4.170 4.340 -0.003 0.000 0.215 120 L C 2.430 179.267 176.870 -0.055 0.000 1.117 120 L CA 0.929 55.640 54.840 -0.216 0.000 0.782 120 L CB -0.829 41.194 42.059 -0.060 0.000 0.914 120 L HN 0.184 nan 8.230 nan 0.000 0.441 121 E N -0.354 119.832 120.200 -0.023 0.000 2.130 121 E HA -0.295 4.053 4.350 -0.003 0.000 0.196 121 E C 1.846 178.424 176.600 -0.036 0.000 0.998 121 E CA 1.747 58.145 56.400 -0.003 0.000 0.806 121 E CB -0.265 29.445 29.700 0.017 0.000 0.738 121 E HN 0.634 nan 8.360 nan 0.000 0.459 122 W N 0.334 121.473 121.300 -0.268 0.000 2.363 122 W HA -0.199 4.459 4.660 -0.003 0.000 0.296 122 W C 1.872 178.111 176.519 -0.466 0.000 1.212 122 W CA 1.373 58.486 57.345 -0.386 0.000 1.260 122 W CB -0.392 28.747 29.460 -0.536 0.000 1.131 122 W HN -0.034 nan 8.180 nan 0.000 0.530 123 F N -0.154 119.748 119.950 -0.079 0.000 2.259 123 F HA -0.076 4.448 4.527 -0.003 0.000 0.298 123 F C 2.177 177.843 175.800 -0.224 0.000 1.088 123 F CA 1.268 59.169 58.000 -0.166 0.000 1.358 123 F CB -0.840 38.093 39.000 -0.110 0.000 1.040 123 F HN -0.202 nan 8.300 nan 0.000 0.505 124 I N 0.066 120.637 120.570 0.002 0.000 2.142 124 I HA -0.337 3.831 4.170 -0.003 0.000 0.240 124 I C 2.115 178.183 176.117 -0.083 0.000 1.078 124 I CA 1.259 62.563 61.300 0.007 0.000 1.343 124 I CB -0.472 37.571 38.000 0.072 0.000 1.046 124 I HN 0.105 nan 8.210 nan 0.000 0.405 125 N N 0.441 119.028 118.700 -0.189 0.000 2.223 125 N HA -0.218 4.520 4.740 -0.003 0.000 0.185 125 N C 1.794 177.106 175.510 -0.329 0.000 1.016 125 N CA 1.237 54.143 53.050 -0.241 0.000 0.863 125 N CB -0.237 38.074 38.487 -0.294 0.000 0.983 125 N HN 0.402 nan 8.380 nan 0.000 0.429 126 E N 1.030 120.915 120.200 -0.526 0.000 2.158 126 E HA -0.065 4.283 4.350 -0.003 0.000 0.191 126 E C 1.591 178.036 176.600 -0.258 0.000 0.982 126 E CA 1.037 57.086 56.400 -0.584 0.000 0.823 126 E CB -0.074 28.947 29.700 -1.132 0.000 0.766 126 E HN 0.157 nan 8.360 nan 0.000 0.468 127 Q N 0.133 119.836 119.800 -0.161 0.000 2.224 127 Q HA -0.053 4.285 4.340 -0.003 0.000 0.203 127 Q C 2.303 178.298 176.000 -0.009 0.000 0.970 127 Q CA 1.071 56.846 55.803 -0.046 0.000 0.865 127 Q CB -0.258 28.449 28.738 -0.051 0.000 0.922 127 Q HN 0.278 nan 8.270 nan 0.000 0.445 128 V N 1.863 121.760 119.914 -0.030 0.000 2.252 128 V HA -0.265 3.853 4.120 -0.003 0.000 0.249 128 V C 2.510 178.611 176.094 0.011 0.000 1.056 128 V CA 2.168 64.471 62.300 0.004 0.000 1.022 128 V CB -0.511 31.301 31.823 -0.017 0.000 0.641 128 V HN 0.418 nan 8.190 nan 0.000 0.445 129 E N -0.077 120.103 120.200 -0.034 0.000 2.031 129 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 129 E C 2.225 178.852 176.600 0.045 0.000 0.994 129 E CA 1.578 57.969 56.400 -0.015 0.000 0.800 129 E CB -0.158 29.500 29.700 -0.069 0.000 0.752 129 E HN 0.613 nan 8.360 nan 0.000 0.447 130 E N 0.886 121.118 120.200 0.054 0.000 2.033 130 E HA -0.225 4.123 4.350 -0.003 0.000 0.199 130 E C 2.116 178.826 176.600 0.184 0.000 1.011 130 E CA 1.313 57.789 56.400 0.126 0.000 0.815 130 E CB -0.418 29.369 29.700 0.144 0.000 0.755 130 E HN 0.449 nan 8.360 nan 0.000 0.451 131 E N 0.519 120.827 120.200 0.181 0.000 2.070 131 E HA -0.204 4.144 4.350 -0.003 0.000 0.197 131 E C 2.059 178.831 176.600 0.288 0.000 1.004 131 E CA 1.167 57.734 56.400 0.279 0.000 0.805 131 E CB -0.180 29.653 29.700 0.222 0.000 0.744 131 E HN 0.244 nan 8.360 nan 0.000 0.451 132 A N 1.221 124.147 122.820 0.176 0.000 1.940 132 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 132 A C 2.304 179.950 177.584 0.102 0.000 1.176 132 A CA 2.131 54.239 52.037 0.117 0.000 0.631 132 A CB -0.572 18.470 19.000 0.070 0.000 0.814 132 A HN 0.355 nan 8.150 nan 0.000 0.446 133 S N -0.958 114.828 115.700 0.145 0.000 2.446 133 S HA -0.022 4.446 4.470 -0.003 0.000 0.225 133 S C 1.674 176.402 174.600 0.212 0.000 1.016 133 S CA 1.078 59.380 58.200 0.170 0.000 0.943 133 S CB -0.484 62.843 63.200 0.211 0.000 0.786 133 S HN 0.215 nan 8.310 nan 0.000 0.508 134 V N 1.873 121.943 119.914 0.261 0.000 2.453 134 V HA -0.036 4.082 4.120 -0.003 0.000 0.247 134 V C 2.732 178.874 176.094 0.080 0.000 1.048 134 V CA 2.014 64.481 62.300 0.277 0.000 1.049 134 V CB -0.688 31.348 31.823 0.355 0.000 0.672 134 V HN 0.467 nan 8.190 nan 0.000 0.457 135 K N 1.252 121.610 120.400 -0.069 0.000 2.057 135 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 135 K C 2.155 178.639 176.600 -0.194 0.000 1.050 135 K CA 1.648 57.737 56.287 -0.329 0.000 0.935 135 K CB -0.387 31.909 32.500 -0.341 0.000 0.715 135 K HN 0.398 nan 8.250 nan 0.000 0.439 136 K N 0.393 120.726 120.400 -0.113 0.000 2.063 136 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 136 K C 1.901 178.381 176.600 -0.201 0.000 1.048 136 K CA 1.929 58.139 56.287 -0.129 0.000 0.928 136 K CB -0.212 32.236 32.500 -0.087 0.000 0.713 136 K HN 0.216 nan 8.250 nan 0.000 0.442 137 I N 1.287 121.703 120.570 -0.257 0.000 2.286 137 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 137 I C 2.466 178.313 176.117 -0.450 0.000 1.104 137 I CA 0.616 61.634 61.300 -0.469 0.000 1.397 137 I CB -0.247 37.252 38.000 -0.834 0.000 1.072 137 I HN 0.258 nan 8.210 nan 0.000 0.417 138 L N 0.809 121.861 121.223 -0.285 0.000 2.043 138 L HA -0.289 4.049 4.340 -0.003 0.000 0.212 138 L C 2.003 178.796 176.870 -0.128 0.000 1.075 138 L CA 1.885 56.636 54.840 -0.149 0.000 0.752 138 L CB -0.375 41.626 42.059 -0.097 0.000 0.891 138 L HN 0.270 nan 8.230 nan 0.000 0.432 139 D N -0.073 120.240 120.400 -0.146 0.000 2.149 139 D HA -0.154 4.484 4.640 -0.003 0.000 0.201 139 D C 2.177 178.443 176.300 -0.057 0.000 0.972 139 D CA 1.087 55.035 54.000 -0.087 0.000 0.835 139 D CB 0.066 40.809 40.800 -0.096 0.000 0.966 139 D HN 0.356 nan 8.370 nan 0.000 0.476 140 K N 0.094 120.416 120.400 -0.129 0.000 2.211 140 K HA 0.011 4.329 4.320 -0.003 0.000 0.203 140 K C 2.116 178.731 176.600 0.026 0.000 1.050 140 K CA 0.383 56.607 56.287 -0.104 0.000 0.945 140 K CB 0.043 32.420 32.500 -0.205 0.000 0.732 140 K HN 0.121 nan 8.250 nan 0.000 0.451 141 L N 0.702 121.899 121.223 -0.043 0.000 2.217 141 L HA -0.154 4.184 4.340 -0.003 0.000 0.211 141 L C 1.993 178.895 176.870 0.052 0.000 1.107 141 L CA 1.172 56.015 54.840 0.004 0.000 0.783 141 L CB -0.175 41.856 42.059 -0.047 0.000 0.919 141 L HN 0.093 nan 8.230 nan 0.000 0.442 142 K N -0.336 120.099 120.400 0.059 0.000 2.062 142 K HA -0.153 4.165 4.320 -0.003 0.000 0.205 142 K C 2.033 178.693 176.600 0.100 0.000 1.051 142 K CA 1.274 57.602 56.287 0.068 0.000 0.941 142 K CB -0.249 32.286 32.500 0.059 0.000 0.719 142 K HN 0.124 nan 8.250 nan 0.000 0.440 143 F N 1.572 121.505 119.950 -0.028 0.000 2.202 143 F HA -0.134 4.391 4.527 -0.003 0.000 0.301 143 F C 1.502 177.293 175.800 -0.016 0.000 1.082 143 F CA 1.092 59.078 58.000 -0.023 0.000 1.313 143 F CB 0.034 39.014 39.000 -0.033 0.000 1.024 143 F HN -0.094 nan 8.300 nan 0.000 0.495 144 A N 0.938 123.849 122.820 0.153 0.000 2.476 144 A HA 0.104 4.422 4.320 -0.003 0.000 0.263 144 A C 0.740 178.319 177.584 -0.007 0.000 1.342 144 A CA -0.464 51.604 52.037 0.052 0.000 0.926 144 A CB -0.879 18.214 19.000 0.155 0.000 1.019 144 A HN 0.314 nan 8.150 nan 0.000 0.515 145 K N 1.506 121.884 120.400 -0.036 0.000 2.504 145 K HA -0.058 4.260 4.320 -0.003 0.000 0.278 145 K C -0.720 175.860 176.600 -0.033 0.000 1.025 145 K CA 0.399 56.671 56.287 -0.025 0.000 1.093 145 K CB -0.006 32.473 32.500 -0.035 0.000 0.873 145 K HN 0.396 nan 8.250 nan 0.000 0.483 146 D N 1.891 122.284 120.400 -0.011 0.000 2.755 146 D HA -0.187 4.451 4.640 -0.003 0.000 0.227 146 D C -0.794 175.493 176.300 -0.021 0.000 1.211 146 D CA 1.337 55.330 54.000 -0.012 0.000 0.663 146 D CB -0.850 39.942 40.800 -0.015 0.000 0.983 146 D HN 0.382 nan 8.370 nan 0.000 0.407 147 S N -0.500 115.192 115.700 -0.012 0.000 2.312 147 S HA 0.407 4.875 4.470 -0.003 0.000 0.173 147 S C -1.611 173.003 174.600 0.022 0.000 1.488 147 S CA -1.197 56.996 58.200 -0.011 0.000 1.239 147 S CB 1.389 64.567 63.200 -0.037 0.000 1.215 147 S HN -0.197 nan 8.310 nan 0.000 0.438 148 P HA -0.278 nan 4.420 nan 0.000 0.218 148 P C 1.686 179.035 177.300 0.083 0.000 1.154 148 P CA 1.517 64.646 63.100 0.049 0.000 0.872 148 P CB -0.028 31.682 31.700 0.017 0.000 0.790 149 Q N -0.245 119.574 119.800 0.031 0.000 2.096 149 Q HA -0.146 4.192 4.340 -0.003 0.000 0.204 149 Q C 2.351 178.435 176.000 0.140 0.000 0.982 149 Q CA 1.437 57.260 55.803 0.033 0.000 0.850 149 Q CB -1.326 27.397 28.738 -0.025 0.000 0.901 149 Q HN 0.337 nan 8.270 nan 0.000 0.422 150 I N 0.556 121.197 120.570 0.117 0.000 2.286 150 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 150 I C 2.361 178.583 176.117 0.175 0.000 1.104 150 I CA 0.482 61.875 61.300 0.155 0.000 1.397 150 I CB -0.308 37.786 38.000 0.157 0.000 1.072 150 I HN 0.100 nan 8.210 nan 0.000 0.417 151 L N 0.686 122.004 121.223 0.159 0.000 2.081 151 L HA -0.276 4.062 4.340 -0.003 0.000 0.212 151 L C 2.299 179.303 176.870 0.224 0.000 1.080 151 L CA 1.923 56.861 54.840 0.162 0.000 0.754 151 L CB -0.872 41.243 42.059 0.094 0.000 0.893 151 L HN 0.193 nan 8.230 nan 0.000 0.433 152 F N -0.869 119.121 119.950 0.067 0.000 2.146 152 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 152 F C 2.267 178.102 175.800 0.059 0.000 1.096 152 F CA 1.761 59.798 58.000 0.062 0.000 1.275 152 F CB -0.085 38.937 39.000 0.037 0.000 1.008 152 F HN 0.072 nan 8.300 nan 0.000 0.480 153 M N -0.343 119.395 119.600 0.231 0.000 2.156 153 M HA -0.168 4.310 4.480 -0.003 0.000 0.264 153 M C 2.194 178.482 176.300 -0.019 0.000 1.067 153 M CA 1.361 56.718 55.300 0.096 0.000 1.131 153 M CB -0.464 32.214 32.600 0.131 0.000 1.368 153 M HN 0.195 nan 8.290 nan 0.000 0.416 154 L N -0.033 121.195 121.223 0.008 0.000 2.012 154 L HA -0.284 4.054 4.340 -0.003 0.000 0.210 154 L C 2.101 178.836 176.870 -0.225 0.000 1.073 154 L CA 1.627 56.406 54.840 -0.101 0.000 0.748 154 L CB -0.769 41.289 42.059 -0.000 0.000 0.891 154 L HN 0.329 nan 8.230 nan 0.000 0.431 155 D N 0.207 120.603 120.400 -0.008 0.000 2.126 155 D HA -0.281 4.357 4.640 -0.003 0.000 0.190 155 D C 2.208 178.378 176.300 -0.216 0.000 1.001 155 D CA 1.720 55.679 54.000 -0.068 0.000 0.841 155 D CB 0.036 40.857 40.800 0.035 0.000 0.949 155 D HN 0.045 nan 8.370 nan 0.000 0.446 156 K N -0.152 120.112 120.400 -0.227 0.000 2.032 156 K HA -0.197 4.120 4.320 -0.003 0.000 0.209 156 K C 2.224 178.731 176.600 -0.154 0.000 1.048 156 K CA 1.468 57.634 56.287 -0.201 0.000 0.927 156 K CB -0.083 32.295 32.500 -0.204 0.000 0.712 156 K HN 0.267 nan 8.250 nan 0.000 0.441 157 E N 0.509 120.612 120.200 -0.161 0.000 2.023 157 E HA -0.199 4.149 4.350 -0.003 0.000 0.196 157 E C 2.000 178.506 176.600 -0.157 0.000 1.003 157 E CA 1.388 57.701 56.400 -0.145 0.000 0.809 157 E CB -0.106 29.498 29.700 -0.161 0.000 0.755 157 E HN 0.262 nan 8.360 nan 0.000 0.449 158 L N 1.132 122.195 121.223 -0.266 0.000 2.261 158 L HA -0.156 4.182 4.340 -0.003 0.000 0.216 158 L C 2.440 179.272 176.870 -0.064 0.000 1.114 158 L CA 1.001 55.709 54.840 -0.221 0.000 0.777 158 L CB -0.571 41.124 42.059 -0.605 0.000 0.910 158 L HN 0.191 nan 8.230 nan 0.000 0.440 159 S N -0.344 115.294 115.700 -0.102 0.000 2.603 159 S HA -0.000 4.468 4.470 -0.003 0.000 0.229 159 S C 1.977 176.560 174.600 -0.029 0.000 0.972 159 S CA 0.515 58.684 58.200 -0.051 0.000 0.935 159 S CB -0.078 63.082 63.200 -0.066 0.000 0.769 159 S HN 0.347 nan 8.310 nan 0.000 0.536 160 A N 1.499 124.302 122.820 -0.027 0.000 2.067 160 A HA 0.114 4.432 4.320 -0.003 0.000 0.219 160 A C 1.525 179.101 177.584 -0.014 0.000 1.158 160 A CA 0.384 52.409 52.037 -0.020 0.000 0.661 160 A CB -0.320 18.667 19.000 -0.022 0.000 0.801 160 A HN 0.501 nan 8.150 nan 0.000 0.452 161 R N 0.543 121.046 120.500 0.005 0.000 2.205 161 R HA 0.517 4.855 4.340 -0.003 0.000 0.342 161 R C -0.874 175.392 176.300 -0.058 0.000 1.058 161 R CA 0.189 56.261 56.100 -0.046 0.000 0.904 161 R CB 0.374 30.620 30.300 -0.090 0.000 1.089 161 R HN 0.310 nan 8.270 nan 0.000 0.471 162 A N 6.097 128.879 122.820 -0.062 0.000 2.350 162 A HA 0.624 4.942 4.320 -0.003 0.000 0.324 162 A C -2.402 175.145 177.584 -0.062 0.000 1.118 162 A CA -1.769 50.242 52.037 -0.044 0.000 0.783 162 A CB 1.180 20.166 19.000 -0.023 0.000 1.236 162 A HN 0.546 nan 8.150 nan 0.000 0.457 163 P HA 0.191 nan 4.420 nan 0.000 0.269 163 P C -0.167 177.106 177.300 -0.045 0.000 1.215 163 P CA 0.060 63.127 63.100 -0.056 0.000 0.780 163 P CB 0.960 32.642 31.700 -0.030 0.000 0.898 164 K N 0.554 120.924 120.400 -0.052 0.000 2.323 164 K HA 0.051 4.369 4.320 -0.003 0.000 0.197 164 K C 1.856 178.435 176.600 -0.035 0.000 1.043 164 K CA 0.177 56.439 56.287 -0.041 0.000 0.997 164 K CB -0.203 32.270 32.500 -0.044 0.000 0.807 164 K HN 0.195 nan 8.250 nan 0.000 0.497 165 L N 1.741 122.941 121.223 -0.039 0.000 2.005 165 L HA -0.005 4.333 4.340 -0.003 0.000 0.207 165 L C -1.638 175.217 176.870 -0.025 0.000 1.072 165 L CA 0.911 55.729 54.840 -0.037 0.000 0.744 165 L CB -0.835 41.193 42.059 -0.051 0.000 0.895 165 L HN -0.045 nan 8.230 nan 0.000 0.433 166 P HA 0.220 nan 4.420 nan 0.000 0.247 166 P C -0.061 177.236 177.300 -0.006 0.000 1.141 166 P CA 1.454 64.551 63.100 -0.005 0.000 0.858 166 P CB -0.686 31.017 31.700 0.005 0.000 0.804 167 G N 0.000 108.796 108.800 -0.006 0.000 5.446 167 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 167 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 167 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925