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 2jd7_1_B 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 L N 1.210 122.397 121.223 -0.059 0.000 2.341 2 L HA 0.558 4.905 4.340 0.011 0.000 0.278 2 L C 0.203 177.052 176.870 -0.035 0.000 1.005 2 L CA -0.691 54.120 54.840 -0.050 0.000 0.818 2 L CB 2.102 44.108 42.059 -0.089 0.000 1.259 2 L HN 0.011 nan 8.230 nan 0.000 0.418 3 S N 1.480 117.169 115.700 -0.018 0.000 2.599 3 S HA -0.078 4.399 4.470 0.011 0.000 0.303 3 S C 1.237 175.822 174.600 -0.025 0.000 1.267 3 S CA -0.075 58.115 58.200 -0.017 0.000 1.055 3 S CB 0.418 63.614 63.200 -0.008 0.000 0.790 3 S HN 0.630 nan 8.310 nan 0.000 0.500 4 E N 2.920 123.105 120.200 -0.024 0.000 2.114 4 E HA -0.247 4.109 4.350 0.011 0.000 0.199 4 E C 2.173 178.760 176.600 -0.022 0.000 1.008 4 E CA 1.074 57.459 56.400 -0.027 0.000 0.810 4 E CB -0.073 29.614 29.700 -0.022 0.000 0.739 4 E HN 0.500 nan 8.360 nan 0.000 0.456 5 R N 0.097 120.589 120.500 -0.014 0.000 2.083 5 R HA -0.154 4.193 4.340 0.011 0.000 0.237 5 R C 2.350 178.647 176.300 -0.005 0.000 1.137 5 R CA 1.532 57.626 56.100 -0.009 0.000 0.951 5 R CB -0.262 30.035 30.300 -0.006 0.000 0.851 5 R HN 0.143 nan 8.270 nan 0.000 0.434 6 M N 0.460 120.059 119.600 -0.001 0.000 2.175 6 M HA -0.108 4.379 4.480 0.011 0.000 0.264 6 M C 1.867 178.173 176.300 0.011 0.000 1.063 6 M CA 1.275 56.585 55.300 0.017 0.000 1.119 6 M CB -0.388 32.229 32.600 0.027 0.000 1.377 6 M HN 0.101 nan 8.290 nan 0.000 0.415 7 L N 0.177 121.388 121.223 -0.020 0.000 2.046 7 L HA -0.125 4.221 4.340 0.011 0.000 0.208 7 L C 2.189 179.037 176.870 -0.037 0.000 1.077 7 L CA 2.046 56.857 54.840 -0.048 0.000 0.747 7 L CB -1.089 40.925 42.059 -0.076 0.000 0.896 7 L HN 0.370 nan 8.230 nan 0.000 0.432 8 K N -0.287 120.097 120.400 -0.028 0.000 2.155 8 K HA 0.025 4.352 4.320 0.011 0.000 0.203 8 K C 1.889 178.477 176.600 -0.020 0.000 1.052 8 K CA 1.353 57.624 56.287 -0.026 0.000 0.948 8 K CB -0.293 32.194 32.500 -0.021 0.000 0.728 8 K HN 0.351 nan 8.250 nan 0.000 0.448 9 A N 0.433 123.248 122.820 -0.008 0.000 1.930 9 A HA 0.037 4.363 4.320 0.011 0.000 0.215 9 A C 2.079 179.659 177.584 -0.006 0.000 1.176 9 A CA 0.984 53.016 52.037 -0.008 0.000 0.632 9 A CB -0.471 18.533 19.000 0.007 0.000 0.819 9 A HN 0.292 nan 8.150 nan 0.000 0.445 10 L N -0.256 120.989 121.223 0.037 0.000 2.027 10 L HA -0.188 4.159 4.340 0.011 0.000 0.206 10 L C 2.392 179.260 176.870 -0.003 0.000 1.074 10 L CA 1.159 56.058 54.840 0.099 0.000 0.745 10 L CB -0.643 41.514 42.059 0.163 0.000 0.898 10 L HN 0.388 nan 8.230 nan 0.000 0.433 11 N N 0.156 118.842 118.700 -0.023 0.000 2.094 11 N HA -0.226 4.520 4.740 0.011 0.000 0.191 11 N C 1.434 176.904 175.510 -0.065 0.000 1.023 11 N CA 1.784 54.811 53.050 -0.039 0.000 0.857 11 N CB -0.322 38.143 38.487 -0.037 0.000 1.013 11 N HN 0.322 nan 8.380 nan 0.000 0.426 12 D N 0.463 120.822 120.400 -0.070 0.000 2.117 12 D HA -0.140 4.506 4.640 0.011 0.000 0.197 12 D C 2.000 178.216 176.300 -0.140 0.000 0.987 12 D CA 0.924 54.879 54.000 -0.074 0.000 0.829 12 D CB -0.226 40.541 40.800 -0.055 0.000 0.961 12 D HN 0.206 nan 8.370 nan 0.000 0.460 13 Q N 0.432 120.077 119.800 -0.260 0.000 2.123 13 Q HA -0.014 4.333 4.340 0.011 0.000 0.199 13 Q C 2.126 177.765 176.000 -0.601 0.000 0.966 13 Q CA 0.706 56.221 55.803 -0.480 0.000 0.845 13 Q CB -0.502 27.817 28.738 -0.699 0.000 0.907 13 Q HN 0.375 nan 8.270 nan 0.000 0.439 14 L N 0.195 121.094 121.223 -0.539 0.000 2.013 14 L HA -0.278 4.068 4.340 0.011 0.000 0.212 14 L C 1.930 178.759 176.870 -0.070 0.000 1.073 14 L CA 1.848 56.534 54.840 -0.256 0.000 0.753 14 L CB -0.426 41.623 42.059 -0.017 0.000 0.890 14 L HN 0.344 nan 8.230 nan 0.000 0.432 15 N N -0.312 118.365 118.700 -0.039 0.000 2.166 15 N HA -0.186 4.561 4.740 0.011 0.000 0.186 15 N C 1.834 177.402 175.510 0.097 0.000 1.019 15 N CA 1.321 54.395 53.050 0.041 0.000 0.856 15 N CB -0.103 38.406 38.487 0.037 0.000 0.993 15 N HN 0.441 nan 8.380 nan 0.000 0.426 16 R N 1.083 121.616 120.500 0.055 0.000 2.091 16 R HA -0.080 4.266 4.340 0.011 0.000 0.238 16 R C 1.859 178.307 176.300 0.246 0.000 1.136 16 R CA 0.888 57.088 56.100 0.167 0.000 0.959 16 R CB -0.112 30.227 30.300 0.065 0.000 0.856 16 R HN 0.265 nan 8.270 nan 0.000 0.437 17 E N 1.081 121.364 120.200 0.138 0.000 2.058 17 E HA -0.182 4.175 4.350 0.011 0.000 0.194 17 E C 2.210 178.957 176.600 0.246 0.000 0.997 17 E CA 1.089 57.630 56.400 0.234 0.000 0.801 17 E CB -0.312 29.534 29.700 0.242 0.000 0.746 17 E HN 0.355 nan 8.360 nan 0.000 0.450 18 L N 0.015 121.354 121.223 0.193 0.000 2.042 18 L HA -0.233 4.114 4.340 0.011 0.000 0.210 18 L C 2.646 179.647 176.870 0.217 0.000 1.076 18 L CA 1.565 56.507 54.840 0.169 0.000 0.749 18 L CB -0.627 41.502 42.059 0.116 0.000 0.893 18 L HN 0.149 nan 8.230 nan 0.000 0.432 19 Y N 0.196 120.606 120.300 0.185 0.000 2.242 19 Y HA -0.237 4.319 4.550 0.009 0.000 0.291 19 Y C 2.797 178.831 175.900 0.222 0.000 1.137 19 Y CA 1.532 59.767 58.100 0.226 0.000 1.181 19 Y CB -0.182 38.405 38.460 0.212 0.000 0.989 19 Y HN 0.030 nan 8.280 nan 0.000 0.527 20 S N 0.128 115.964 115.700 0.228 0.000 2.365 20 S HA -0.275 4.202 4.470 0.011 0.000 0.225 20 S C 2.257 176.947 174.600 0.149 0.000 1.039 20 S CA 1.320 59.627 58.200 0.177 0.000 1.033 20 S CB -0.802 62.691 63.200 0.487 0.000 0.887 20 S HN 0.679 nan 8.310 nan 0.000 0.447 21 A N 0.010 122.953 122.820 0.205 0.000 1.877 21 A HA -0.103 4.224 4.320 0.011 0.000 0.216 21 A C 2.006 179.729 177.584 0.233 0.000 1.186 21 A CA 1.498 53.663 52.037 0.213 0.000 0.620 21 A CB -0.913 18.169 19.000 0.138 0.000 0.822 21 A HN 0.570 nan 8.150 nan 0.000 0.443 22 Y N -0.193 120.092 120.300 -0.025 0.000 2.242 22 Y HA -0.111 4.448 4.550 0.014 0.000 0.291 22 Y C 2.087 177.907 175.900 -0.134 0.000 1.137 22 Y CA 1.159 59.257 58.100 -0.003 0.000 1.181 22 Y CB -0.523 37.917 38.460 -0.034 0.000 0.989 22 Y HN 0.272 nan 8.280 nan 0.000 0.527 23 L N -0.810 120.146 121.223 -0.444 0.000 2.046 23 L HA -0.248 4.099 4.340 0.011 0.000 0.208 23 L C 1.866 178.523 176.870 -0.354 0.000 1.077 23 L CA 1.932 56.409 54.840 -0.605 0.000 0.747 23 L CB -1.159 40.314 42.059 -0.977 0.000 0.896 23 L HN 0.176 nan 8.230 nan 0.000 0.432 24 Y N -1.961 118.294 120.300 -0.074 0.000 2.373 24 Y HA -0.186 4.371 4.550 0.010 0.000 0.293 24 Y C 2.241 178.238 175.900 0.162 0.000 1.129 24 Y CA 1.381 59.494 58.100 0.022 0.000 1.226 24 Y CB -0.567 37.912 38.460 0.031 0.000 1.000 24 Y HN 0.262 nan 8.280 nan 0.000 0.549 25 F N 0.360 120.377 119.950 0.113 0.000 2.128 25 F HA -0.075 4.460 4.527 0.013 0.000 0.295 25 F C 2.301 178.135 175.800 0.057 0.000 1.100 25 F CA 0.889 58.949 58.000 0.100 0.000 1.260 25 F CB -0.953 38.115 39.000 0.114 0.000 1.009 25 F HN -0.034 nan 8.300 nan 0.000 0.476 26 A N 0.375 123.143 122.820 -0.086 0.000 1.940 26 A HA -0.241 4.085 4.320 0.011 0.000 0.219 26 A C 2.387 180.052 177.584 0.136 0.000 1.176 26 A CA 2.006 53.970 52.037 -0.123 0.000 0.631 26 A CB -0.853 18.066 19.000 -0.134 0.000 0.814 26 A HN 0.486 nan 8.150 nan 0.000 0.446 27 M N -0.815 118.869 119.600 0.140 0.000 2.117 27 M HA -0.154 4.332 4.480 0.011 0.000 0.262 27 M C 2.555 179.066 176.300 0.351 0.000 1.065 27 M CA 1.336 56.705 55.300 0.115 0.000 1.114 27 M CB -0.391 32.163 32.600 -0.078 0.000 1.361 27 M HN 0.511 nan 8.290 nan 0.000 0.408 28 A N 0.468 123.502 122.820 0.357 0.000 1.873 28 A HA -0.194 4.132 4.320 0.011 0.000 0.218 28 A C 2.326 180.061 177.584 0.252 0.000 1.193 28 A CA 2.243 54.509 52.037 0.382 0.000 0.629 28 A CB -1.167 18.063 19.000 0.383 0.000 0.826 28 A HN 0.536 nan 8.150 nan 0.000 0.447 29 A N -1.581 121.286 122.820 0.079 0.000 1.940 29 A HA -0.158 4.168 4.320 0.011 0.000 0.219 29 A C 2.143 179.773 177.584 0.077 0.000 1.176 29 A CA 1.878 53.919 52.037 0.007 0.000 0.631 29 A CB -0.853 18.060 19.000 -0.146 0.000 0.814 29 A HN 0.852 nan 8.150 nan 0.000 0.446 30 Y N -0.541 119.772 120.300 0.022 0.000 2.114 30 Y HA -0.217 4.332 4.550 -0.003 0.000 0.284 30 Y C 1.887 177.719 175.900 -0.114 0.000 1.143 30 Y CA 1.963 60.036 58.100 -0.045 0.000 1.135 30 Y CB -0.582 37.895 38.460 0.028 0.000 0.980 30 Y HN 0.254 nan 8.280 nan 0.000 0.499 31 F N 0.639 120.570 119.950 -0.032 0.000 2.234 31 F HA -0.094 4.441 4.527 0.014 0.000 0.299 31 F C 2.457 178.207 175.800 -0.084 0.000 1.087 31 F CA 1.732 59.660 58.000 -0.120 0.000 1.340 31 F CB -0.690 38.374 39.000 0.107 0.000 1.031 31 F HN 0.138 nan 8.300 nan 0.000 0.500 32 E N 0.475 120.756 120.200 0.136 0.000 2.047 32 E HA -0.242 4.115 4.350 0.011 0.000 0.191 32 E C 1.765 178.371 176.600 0.011 0.000 0.987 32 E CA 1.475 57.929 56.400 0.090 0.000 0.799 32 E CB -0.271 29.485 29.700 0.093 0.000 0.752 32 E HN 0.319 nan 8.360 nan 0.000 0.449 33 D N -0.950 119.424 120.400 -0.042 0.000 2.265 33 D HA -0.160 4.486 4.640 0.011 0.000 0.208 33 D C 1.382 177.622 176.300 -0.100 0.000 0.977 33 D CA 0.580 54.538 54.000 -0.069 0.000 0.871 33 D CB 0.025 40.773 40.800 -0.086 0.000 0.925 33 D HN 0.181 nan 8.370 nan 0.000 0.485 34 L N -0.599 120.537 121.223 -0.146 0.000 2.558 34 L HA 0.329 4.675 4.340 0.011 0.000 0.225 34 L C 1.856 178.703 176.870 -0.039 0.000 1.128 34 L CA 1.139 55.893 54.840 -0.142 0.000 0.868 34 L CB -0.268 41.643 42.059 -0.246 0.000 1.006 34 L HN 0.299 nan 8.230 nan 0.000 0.454 35 G N -0.270 108.529 108.800 -0.001 0.000 2.148 35 G HA2 -0.277 3.689 3.960 0.011 0.000 0.254 35 G HA3 -0.277 3.689 3.960 0.011 0.000 0.254 35 G C 0.377 175.315 174.900 0.062 0.000 0.981 35 G CA 0.294 45.414 45.100 0.033 0.000 0.670 35 G HN 0.269 nan 8.290 nan 0.000 0.528 36 L N 0.813 122.098 121.223 0.103 0.000 2.352 36 L HA 0.351 4.698 4.340 0.011 0.000 0.272 36 L C 1.546 178.530 176.870 0.190 0.000 1.109 36 L CA -0.461 54.477 54.840 0.163 0.000 0.952 36 L CB 0.618 42.796 42.059 0.200 0.000 1.314 36 L HN 0.221 nan 8.230 nan 0.000 0.427 37 E N 1.877 122.143 120.200 0.110 0.000 2.152 37 E HA -0.118 4.239 4.350 0.011 0.000 0.192 37 E C 1.937 178.588 176.600 0.085 0.000 0.983 37 E CA 1.016 57.473 56.400 0.095 0.000 0.818 37 E CB 0.287 30.017 29.700 0.050 0.000 0.758 37 E HN 0.882 nan 8.360 nan 0.000 0.467 38 G N 0.641 109.464 108.800 0.038 0.000 2.414 38 G HA2 -0.235 3.732 3.960 0.011 0.000 0.215 38 G HA3 -0.235 3.732 3.960 0.011 0.000 0.215 38 G C 1.250 176.125 174.900 -0.042 0.000 1.188 38 G CA 0.307 45.381 45.100 -0.044 0.000 0.783 38 G HN 0.138 nan 8.290 nan 0.000 0.537 39 F N 1.839 121.711 119.950 -0.129 0.000 2.126 39 F HA -0.031 4.509 4.527 0.022 0.000 0.299 39 F C 3.080 178.853 175.800 -0.044 0.000 1.096 39 F CA 1.202 59.036 58.000 -0.276 0.000 1.255 39 F CB -0.257 38.236 39.000 -0.846 0.000 0.997 39 F HN 0.243 nan 8.300 nan 0.000 0.479 40 A N 0.004 122.981 122.820 0.262 0.000 1.898 40 A HA -0.196 4.131 4.320 0.011 0.000 0.216 40 A C 2.048 179.789 177.584 0.261 0.000 1.181 40 A CA 1.905 54.133 52.037 0.318 0.000 0.620 40 A CB -0.817 18.351 19.000 0.280 0.000 0.819 40 A HN 0.333 nan 8.150 nan 0.000 0.442 41 N N -1.286 117.527 118.700 0.188 0.000 2.104 41 N HA -0.195 4.552 4.740 0.011 0.000 0.190 41 N C 1.324 176.920 175.510 0.144 0.000 1.024 41 N CA 1.438 54.570 53.050 0.137 0.000 0.853 41 N CB -0.543 37.995 38.487 0.084 0.000 1.008 41 N HN 0.745 nan 8.380 nan 0.000 0.424 42 W N 1.111 122.403 121.300 -0.013 0.000 2.335 42 W HA -0.131 4.537 4.660 0.014 0.000 0.311 42 W C 2.100 178.620 176.519 0.001 0.000 1.213 42 W CA 1.355 58.680 57.345 -0.033 0.000 1.274 42 W CB -0.101 29.316 29.460 -0.072 0.000 1.148 42 W HN -0.014 nan 8.180 nan 0.000 0.498 43 M N 0.428 120.294 119.600 0.444 0.000 2.117 43 M HA -0.199 4.288 4.480 0.011 0.000 0.262 43 M C 1.828 178.231 176.300 0.172 0.000 1.065 43 M CA 1.811 57.327 55.300 0.359 0.000 1.114 43 M CB -1.466 31.418 32.600 0.473 0.000 1.361 43 M HN 0.055 nan 8.290 nan 0.000 0.408 44 K N 0.075 120.578 120.400 0.172 0.000 2.103 44 K HA -0.095 4.231 4.320 0.011 0.000 0.207 44 K C 2.046 178.613 176.600 -0.056 0.000 1.048 44 K CA 1.562 57.907 56.287 0.095 0.000 0.930 44 K CB -0.269 32.299 32.500 0.113 0.000 0.716 44 K HN 0.314 nan 8.250 nan 0.000 0.444 45 A N 0.834 123.570 122.820 -0.140 0.000 1.968 45 A HA -0.184 4.143 4.320 0.011 0.000 0.217 45 A C 2.109 179.479 177.584 -0.355 0.000 1.169 45 A CA 1.234 53.122 52.037 -0.248 0.000 0.638 45 A CB -0.302 18.510 19.000 -0.314 0.000 0.812 45 A HN 0.183 nan 8.150 nan 0.000 0.446 46 Q N 0.018 119.536 119.800 -0.469 0.000 2.046 46 Q HA 0.005 4.351 4.340 0.011 0.000 0.200 46 Q C 2.120 177.917 176.000 -0.338 0.000 0.975 46 Q CA 2.052 57.510 55.803 -0.576 0.000 0.836 46 Q CB -0.646 27.572 28.738 -0.867 0.000 0.896 46 Q HN 0.537 nan 8.270 nan 0.000 0.428 47 A N 0.402 123.142 122.820 -0.133 0.000 1.908 47 A HA -0.265 4.062 4.320 0.011 0.000 0.218 47 A C 1.982 179.521 177.584 -0.075 0.000 1.181 47 A CA 1.864 53.902 52.037 0.002 0.000 0.627 47 A CB -0.697 18.344 19.000 0.069 0.000 0.818 47 A HN 0.553 nan 8.150 nan 0.000 0.445 48 E N -0.869 119.255 120.200 -0.126 0.000 2.058 48 E HA -0.237 4.120 4.350 0.011 0.000 0.194 48 E C 2.110 178.622 176.600 -0.145 0.000 0.997 48 E CA 1.295 57.619 56.400 -0.127 0.000 0.801 48 E CB -0.150 29.472 29.700 -0.130 0.000 0.746 48 E HN 0.805 nan 8.360 nan 0.000 0.450 49 E N 0.545 120.616 120.200 -0.214 0.000 2.085 49 E HA -0.241 4.115 4.350 0.011 0.000 0.194 49 E C 1.868 178.220 176.600 -0.413 0.000 0.994 49 E CA 1.042 57.267 56.400 -0.292 0.000 0.801 49 E CB 0.178 29.676 29.700 -0.337 0.000 0.743 49 E HN 0.156 nan 8.360 nan 0.000 0.453 50 E N 0.597 120.632 120.200 -0.276 0.000 2.085 50 E HA -0.200 4.157 4.350 0.011 0.000 0.194 50 E C 2.273 178.897 176.600 0.040 0.000 0.994 50 E CA 0.978 57.317 56.400 -0.102 0.000 0.801 50 E CB -0.363 29.405 29.700 0.113 0.000 0.743 50 E HN 0.476 nan 8.360 nan 0.000 0.453 51 I N 0.993 121.572 120.570 0.015 0.000 2.194 51 I HA -0.239 3.938 4.170 0.011 0.000 0.246 51 I C 2.530 178.690 176.117 0.071 0.000 1.093 51 I CA 1.408 62.733 61.300 0.043 0.000 1.355 51 I CB -0.770 37.224 38.000 -0.011 0.000 1.046 51 I HN 0.128 nan 8.210 nan 0.000 0.413 52 G N -0.042 108.770 108.800 0.021 0.000 2.476 52 G HA2 -0.273 3.694 3.960 0.011 0.000 0.218 52 G HA3 -0.273 3.694 3.960 0.011 0.000 0.218 52 G C 1.406 176.455 174.900 0.249 0.000 1.164 52 G CA 1.059 46.200 45.100 0.069 0.000 0.768 52 G HN 0.487 nan 8.290 nan 0.000 0.560 53 H N 0.432 119.661 119.070 0.265 0.000 2.353 53 H HA 0.031 4.594 4.556 0.011 0.000 0.300 53 H C 3.027 178.704 175.328 0.582 0.000 1.090 53 H CA 0.530 56.879 56.048 0.502 0.000 1.327 53 H CB 0.077 30.209 29.762 0.616 0.000 1.383 53 H HN 0.444 nan 8.280 nan 0.000 0.508 54 A N 1.375 124.504 122.820 0.514 0.000 1.865 54 A HA -0.173 4.153 4.320 0.011 0.000 0.217 54 A C 2.410 180.247 177.584 0.421 0.000 1.191 54 A CA 1.291 53.573 52.037 0.409 0.000 0.623 54 A CB -0.940 18.205 19.000 0.242 0.000 0.826 54 A HN 0.308 nan 8.150 nan 0.000 0.444 55 L N -1.255 120.140 121.223 0.287 0.000 2.081 55 L HA -0.268 4.078 4.340 0.011 0.000 0.212 55 L C 2.924 179.986 176.870 0.320 0.000 1.080 55 L CA 1.748 56.719 54.840 0.218 0.000 0.754 55 L CB -0.425 41.680 42.059 0.077 0.000 0.893 55 L HN 0.416 nan 8.230 nan 0.000 0.433 56 R N -1.085 119.625 120.500 0.350 0.000 2.081 56 R HA -0.162 4.184 4.340 0.011 0.000 0.235 56 R C 2.229 178.795 176.300 0.444 0.000 1.131 56 R CA 1.556 57.858 56.100 0.336 0.000 0.960 56 R CB -0.336 30.116 30.300 0.254 0.000 0.856 56 R HN 0.172 nan 8.270 nan 0.000 0.436 57 F N -0.783 119.456 119.950 0.482 0.000 2.102 57 F HA -0.244 4.289 4.527 0.011 0.000 0.298 57 F C 2.253 178.173 175.800 0.200 0.000 1.105 57 F CA 1.447 59.641 58.000 0.324 0.000 1.239 57 F CB -0.662 38.482 39.000 0.239 0.000 0.991 57 F HN 0.044 nan 8.300 nan 0.000 0.474 58 Y N 1.616 122.109 120.300 0.321 0.000 2.081 58 Y HA -0.344 4.212 4.550 0.011 0.000 0.280 58 Y C 2.345 178.377 175.900 0.220 0.000 1.163 58 Y CA 2.006 60.249 58.100 0.239 0.000 1.135 58 Y CB -0.883 37.718 38.460 0.235 0.000 0.970 58 Y HN -0.025 nan 8.280 nan 0.000 0.498 59 N N -0.459 118.524 118.700 0.471 0.000 2.036 59 N HA -0.285 4.461 4.740 0.011 0.000 0.195 59 N C 1.805 177.369 175.510 0.089 0.000 1.037 59 N CA 1.961 55.183 53.050 0.287 0.000 0.855 59 N CB -1.379 37.250 38.487 0.236 0.000 1.033 59 N HN 0.555 nan 8.380 nan 0.000 0.423 60 Y N 1.575 121.793 120.300 -0.137 0.000 2.114 60 Y HA -0.144 4.413 4.550 0.011 0.000 0.282 60 Y C 2.285 177.994 175.900 -0.317 0.000 1.165 60 Y CA 1.322 59.188 58.100 -0.391 0.000 1.148 60 Y CB -0.575 37.179 38.460 -1.176 0.000 0.972 60 Y HN 0.030 nan 8.280 nan 0.000 0.504 61 I N -1.327 118.984 120.570 -0.431 0.000 2.179 61 I HA -0.364 3.812 4.170 0.011 0.000 0.242 61 I C 1.881 177.644 176.117 -0.591 0.000 1.088 61 I CA 1.539 62.505 61.300 -0.556 0.000 1.357 61 I CB -0.570 37.143 38.000 -0.478 0.000 1.051 61 I HN 0.158 nan 8.210 nan 0.000 0.409 62 Y N 0.869 120.969 120.300 -0.332 0.000 2.242 62 Y HA -0.244 4.312 4.550 0.011 0.000 0.291 62 Y C 2.234 178.000 175.900 -0.224 0.000 1.137 62 Y CA 1.280 59.219 58.100 -0.267 0.000 1.181 62 Y CB -0.545 37.761 38.460 -0.257 0.000 0.989 62 Y HN 0.189 nan 8.280 nan 0.000 0.527 63 D N -0.557 119.770 120.400 -0.123 0.000 2.263 63 D HA -0.103 4.543 4.640 0.011 0.000 0.208 63 D C 1.622 177.786 176.300 -0.226 0.000 0.971 63 D CA 0.888 54.805 54.000 -0.138 0.000 0.867 63 D CB -0.025 40.704 40.800 -0.118 0.000 0.929 63 D HN 0.173 nan 8.370 nan 0.000 0.492 64 R N 0.182 120.452 120.500 -0.383 0.000 2.393 64 R HA 0.112 4.458 4.340 0.011 0.000 0.244 64 R C 0.209 176.366 176.300 -0.237 0.000 0.920 64 R CA -0.251 55.639 56.100 -0.350 0.000 1.076 64 R CB -0.566 29.409 30.300 -0.542 0.000 1.119 64 R HN 0.000 nan 8.270 nan 0.000 0.524 65 N N -0.151 118.429 118.700 -0.200 0.000 2.815 65 N HA -0.129 4.618 4.740 0.011 0.000 0.248 65 N C -0.060 175.335 175.510 -0.191 0.000 1.110 65 N CA 0.935 53.903 53.050 -0.136 0.000 0.699 65 N CB -0.989 37.444 38.487 -0.091 0.000 1.040 65 N HN 0.429 nan 8.380 nan 0.000 0.555 66 G N -0.092 108.512 108.800 -0.327 0.000 2.532 66 G HA2 0.619 4.585 3.960 0.011 0.000 0.291 66 G HA3 0.619 4.585 3.960 0.011 0.000 0.291 66 G C -0.465 174.129 174.900 -0.509 0.000 1.349 66 G CA -0.392 44.477 45.100 -0.384 0.000 1.038 66 G HN 0.379 nan 8.290 nan 0.000 0.518 67 R N -0.553 119.672 120.500 -0.459 0.000 2.500 67 R HA 0.435 4.782 4.340 0.011 0.000 0.299 67 R C -1.032 175.041 176.300 -0.379 0.000 1.038 67 R CA -0.565 55.291 56.100 -0.406 0.000 0.903 67 R CB 1.007 31.218 30.300 -0.149 0.000 1.177 67 R HN 0.319 nan 8.270 nan 0.000 0.455 68 V N 4.036 123.655 119.914 -0.491 0.000 2.655 68 V HA 0.192 4.318 4.120 0.011 0.000 0.300 68 V C 0.241 176.316 176.094 -0.032 0.000 1.044 68 V CA 0.208 62.379 62.300 -0.215 0.000 1.095 68 V CB 1.133 32.879 31.823 -0.129 0.000 0.952 68 V HN 0.812 nan 8.190 nan 0.000 0.485 69 E N 4.877 125.070 120.200 -0.011 0.000 2.216 69 E HA 0.498 4.855 4.350 0.011 0.000 0.260 69 E C -1.314 175.310 176.600 0.040 0.000 0.880 69 E CA -0.689 55.723 56.400 0.019 0.000 0.765 69 E CB 1.245 30.943 29.700 -0.004 0.000 1.174 69 E HN 0.613 nan 8.360 nan 0.000 0.417 70 L N 3.713 124.972 121.223 0.060 0.000 2.350 70 L HA 0.443 4.789 4.340 0.011 0.000 0.275 70 L C -0.091 176.803 176.870 0.040 0.000 1.099 70 L CA -0.639 54.237 54.840 0.061 0.000 0.808 70 L CB 0.819 42.922 42.059 0.074 0.000 1.149 70 L HN 0.540 nan 8.230 nan 0.000 0.442 71 D N 0.477 120.900 120.400 0.037 0.000 2.350 71 D HA 0.250 4.896 4.640 0.011 0.000 0.238 71 D C -0.428 175.892 176.300 0.033 0.000 0.989 71 D CA -0.597 53.421 54.000 0.029 0.000 0.921 71 D CB 1.603 42.418 40.800 0.024 0.000 1.297 71 D HN 0.544 nan 8.370 nan 0.000 0.490 72 E N 0.046 120.263 120.200 0.028 0.000 2.467 72 E HA 0.084 4.441 4.350 0.011 0.000 0.264 72 E C -0.445 176.186 176.600 0.052 0.000 1.020 72 E CA 0.294 56.713 56.400 0.032 0.000 0.945 72 E CB 0.405 30.123 29.700 0.031 0.000 0.942 72 E HN 0.315 nan 8.360 nan 0.000 0.449 73 I N 3.421 124.027 120.570 0.060 0.000 2.339 73 I HA 0.287 4.464 4.170 0.011 0.000 0.290 73 I C -2.031 174.207 176.117 0.202 0.000 0.994 73 I CA -2.504 58.875 61.300 0.132 0.000 1.191 73 I CB 1.329 39.357 38.000 0.047 0.000 1.343 73 I HN 0.512 nan 8.210 nan 0.000 0.458 74 P HA 0.095 nan 4.420 nan 0.000 0.274 74 P C -0.649 176.879 177.300 0.380 0.000 1.237 74 P CA -0.721 62.499 63.100 0.200 0.000 0.793 74 P CB 0.554 32.268 31.700 0.023 0.000 0.977 75 K N 3.154 123.707 120.400 0.254 0.000 2.436 75 K HA 0.098 4.425 4.320 0.011 0.000 0.282 75 K C -1.845 174.871 176.600 0.194 0.000 1.044 75 K CA -1.153 55.264 56.287 0.216 0.000 1.028 75 K CB -0.281 32.278 32.500 0.098 0.000 0.919 75 K HN 0.345 nan 8.250 nan 0.000 0.474 76 P HA 0.197 nan 4.420 nan 0.000 0.274 76 P C -2.607 174.657 177.300 -0.059 0.000 1.256 76 P CA -1.271 61.872 63.100 0.072 0.000 0.795 76 P CB -0.319 31.258 31.700 -0.205 0.000 1.038 77 P HA 0.103 nan 4.420 nan 0.000 0.269 77 P C 0.824 177.833 177.300 -0.485 0.000 1.215 77 P CA -0.015 62.869 63.100 -0.360 0.000 0.780 77 P CB 0.513 31.882 31.700 -0.552 0.000 0.898 78 K N 0.796 120.884 120.400 -0.520 0.000 2.284 78 K HA 0.048 4.374 4.320 0.011 0.000 0.198 78 K C 0.213 176.497 176.600 -0.527 0.000 1.048 78 K CA 0.916 56.966 56.287 -0.395 0.000 0.987 78 K CB 0.489 32.838 32.500 -0.252 0.000 0.800 78 K HN 0.497 nan 8.250 nan 0.000 0.486 79 E N -0.812 118.791 120.200 -0.995 0.000 2.372 79 E HA 0.231 4.588 4.350 0.011 0.000 0.279 79 E C -1.734 174.053 176.600 -1.354 0.000 0.946 79 E CA -0.832 55.096 56.400 -0.787 0.000 0.769 79 E CB 1.395 30.870 29.700 -0.375 0.000 1.230 79 E HN 0.028 nan 8.360 nan 0.000 0.442 80 W N 1.477 122.316 121.300 -0.769 0.000 2.902 80 W HA 0.289 4.948 4.660 -0.000 0.000 0.346 80 W C 0.611 176.955 176.519 -0.292 0.000 1.139 80 W CA -0.398 56.591 57.345 -0.593 0.000 1.139 80 W CB 1.622 30.606 29.460 -0.793 0.000 1.439 80 W HN 0.729 nan 8.180 nan 0.000 0.558 81 E N 0.688 120.926 120.200 0.063 0.000 2.347 81 E HA -0.073 4.284 4.350 0.011 0.000 0.196 81 E C 0.399 177.086 176.600 0.145 0.000 1.008 81 E CA 0.955 57.405 56.400 0.083 0.000 0.852 81 E CB 0.381 30.114 29.700 0.055 0.000 0.783 81 E HN 0.332 nan 8.360 nan 0.000 0.505 82 S N -2.706 113.107 115.700 0.188 0.000 2.614 82 S HA 0.133 4.610 4.470 0.011 0.000 0.280 82 S C -2.696 172.039 174.600 0.225 0.000 1.111 82 S CA -1.236 57.089 58.200 0.209 0.000 0.847 82 S CB 1.346 64.618 63.200 0.121 0.000 1.079 82 S HN -0.312 nan 8.310 nan 0.000 0.452 83 P HA -0.189 nan 4.420 nan 0.000 0.218 83 P C 1.802 179.276 177.300 0.290 0.000 1.165 83 P CA 1.382 64.676 63.100 0.325 0.000 0.922 83 P CB -0.074 31.689 31.700 0.105 0.000 0.794 84 L N -0.074 121.242 121.223 0.155 0.000 2.021 84 L HA -0.223 4.124 4.340 0.011 0.000 0.215 84 L C 1.950 178.912 176.870 0.155 0.000 1.074 84 L CA 2.080 57.002 54.840 0.136 0.000 0.760 84 L CB -1.146 40.962 42.059 0.082 0.000 0.889 84 L HN -0.100 nan 8.230 nan 0.000 0.433 85 K N -0.936 119.537 120.400 0.121 0.000 2.288 85 K HA 0.006 4.332 4.320 0.011 0.000 0.201 85 K C 2.001 178.595 176.600 -0.009 0.000 1.048 85 K CA 0.887 57.235 56.287 0.101 0.000 0.956 85 K CB -0.204 32.371 32.500 0.125 0.000 0.746 85 K HN 0.498 nan 8.250 nan 0.000 0.461 86 A N 0.892 123.630 122.820 -0.137 0.000 1.898 86 A HA -0.109 4.218 4.320 0.011 0.000 0.216 86 A C 1.884 179.276 177.584 -0.321 0.000 1.181 86 A CA 1.106 52.757 52.037 -0.643 0.000 0.620 86 A CB -0.610 18.028 19.000 -0.603 0.000 0.819 86 A HN 0.179 nan 8.150 nan 0.000 0.442 87 F N 0.238 120.150 119.950 -0.064 0.000 2.234 87 F HA -0.098 4.433 4.527 0.006 0.000 0.299 87 F C 2.416 178.248 175.800 0.053 0.000 1.087 87 F CA 1.678 59.687 58.000 0.016 0.000 1.340 87 F CB -0.123 38.894 39.000 0.029 0.000 1.031 87 F HN 0.306 nan 8.300 nan 0.000 0.500 88 E N 0.018 120.340 120.200 0.203 0.000 2.110 88 E HA -0.232 4.125 4.350 0.011 0.000 0.193 88 E C 2.383 179.091 176.600 0.181 0.000 0.988 88 E CA 1.028 57.553 56.400 0.209 0.000 0.804 88 E CB -0.317 29.485 29.700 0.169 0.000 0.745 88 E HN 0.400 nan 8.360 nan 0.000 0.458 89 A N 1.447 124.301 122.820 0.056 0.000 1.902 89 A HA -0.157 4.169 4.320 0.011 0.000 0.217 89 A C 2.390 180.003 177.584 0.048 0.000 1.181 89 A CA 1.773 53.829 52.037 0.031 0.000 0.623 89 A CB -0.708 18.245 19.000 -0.078 0.000 0.818 89 A HN 0.306 nan 8.150 nan 0.000 0.443 90 A N -1.531 121.277 122.820 -0.020 0.000 1.877 90 A HA -0.110 4.217 4.320 0.011 0.000 0.216 90 A C 2.153 179.925 177.584 0.314 0.000 1.186 90 A CA 1.719 53.811 52.037 0.092 0.000 0.620 90 A CB -0.883 18.143 19.000 0.043 0.000 0.822 90 A HN 0.631 nan 8.150 nan 0.000 0.443 91 Y N 0.546 120.939 120.300 0.155 0.000 2.081 91 Y HA -0.228 4.328 4.550 0.009 0.000 0.280 91 Y C 2.381 178.380 175.900 0.165 0.000 1.163 91 Y CA 2.061 60.266 58.100 0.174 0.000 1.135 91 Y CB -0.545 38.009 38.460 0.156 0.000 0.970 91 Y HN 0.520 nan 8.280 nan 0.000 0.498 92 E N -1.575 118.724 120.200 0.165 0.000 2.110 92 E HA -0.302 4.054 4.350 0.011 0.000 0.193 92 E C 2.071 178.740 176.600 0.115 0.000 0.988 92 E CA 1.353 57.787 56.400 0.056 0.000 0.804 92 E CB -0.294 29.460 29.700 0.089 0.000 0.745 92 E HN 0.667 nan 8.360 nan 0.000 0.458 93 H N 0.332 119.469 119.070 0.112 0.000 2.363 93 H HA -0.039 4.523 4.556 0.011 0.000 0.301 93 H C 1.943 177.421 175.328 0.250 0.000 1.074 93 H CA 1.528 57.686 56.048 0.183 0.000 1.354 93 H CB 0.285 30.119 29.762 0.120 0.000 1.397 93 H HN 0.045 nan 8.280 nan 0.000 0.516 94 E N 0.826 121.186 120.200 0.265 0.000 2.110 94 E HA -0.155 4.202 4.350 0.011 0.000 0.193 94 E C 2.097 178.706 176.600 0.016 0.000 0.988 94 E CA 0.920 57.432 56.400 0.187 0.000 0.804 94 E CB -0.069 29.800 29.700 0.281 0.000 0.745 94 E HN 0.510 nan 8.360 nan 0.000 0.458 95 K N -0.131 120.241 120.400 -0.046 0.000 2.057 95 K HA -0.131 4.196 4.320 0.011 0.000 0.207 95 K C 2.030 178.586 176.600 -0.072 0.000 1.049 95 K CA 1.057 57.279 56.287 -0.107 0.000 0.931 95 K CB -0.305 32.090 32.500 -0.176 0.000 0.714 95 K HN 0.046 nan 8.250 nan 0.000 0.440 96 F N 1.710 121.552 119.950 -0.180 0.000 2.095 96 F HA -0.257 4.278 4.527 0.012 0.000 0.298 96 F C 1.764 177.429 175.800 -0.226 0.000 1.104 96 F CA 1.302 59.184 58.000 -0.196 0.000 1.232 96 F CB -0.154 38.715 39.000 -0.218 0.000 0.987 96 F HN -0.100 nan 8.300 nan 0.000 0.475 97 I N 0.192 120.516 120.570 -0.410 0.000 2.142 97 I HA -0.270 3.906 4.170 0.011 0.000 0.240 97 I C 2.633 178.506 176.117 -0.407 0.000 1.078 97 I CA 1.523 62.557 61.300 -0.444 0.000 1.343 97 I CB -1.729 36.193 38.000 -0.131 0.000 1.046 97 I HN 0.150 nan 8.210 nan 0.000 0.405 98 S N 0.344 115.838 115.700 -0.344 0.000 2.380 98 S HA -0.278 4.198 4.470 0.011 0.000 0.229 98 S C 2.048 176.082 174.600 -0.943 0.000 1.043 98 S CA 1.741 59.603 58.200 -0.563 0.000 1.038 98 S CB -0.252 62.673 63.200 -0.460 0.000 0.872 98 S HN 0.415 nan 8.310 nan 0.000 0.456 99 K N 0.704 120.728 120.400 -0.626 0.000 2.103 99 K HA 0.024 4.350 4.320 0.011 0.000 0.204 99 K C 2.281 178.667 176.600 -0.357 0.000 1.052 99 K CA 1.128 57.150 56.287 -0.442 0.000 0.945 99 K CB -0.254 32.136 32.500 -0.183 0.000 0.722 99 K HN 0.197 nan 8.250 nan 0.000 0.443 100 S N 1.257 116.672 115.700 -0.475 0.000 2.387 100 S HA -0.135 4.341 4.470 0.011 0.000 0.230 100 S C 1.810 176.272 174.600 -0.231 0.000 1.035 100 S CA 1.216 59.181 58.200 -0.392 0.000 1.014 100 S CB -0.128 62.741 63.200 -0.552 0.000 0.836 100 S HN 0.283 nan 8.310 nan 0.000 0.466 101 I N 0.176 120.594 120.570 -0.252 0.000 2.406 101 I HA -0.055 4.121 4.170 0.011 0.000 0.249 101 I C 1.918 178.057 176.117 0.038 0.000 1.122 101 I CA 1.023 62.263 61.300 -0.101 0.000 1.431 101 I CB -1.446 36.505 38.000 -0.081 0.000 1.087 101 I HN 0.280 nan 8.210 nan 0.000 0.424 102 Y N 1.898 122.172 120.300 -0.043 0.000 2.128 102 Y HA -0.210 4.346 4.550 0.011 0.000 0.284 102 Y C 2.616 178.497 175.900 -0.031 0.000 1.154 102 Y CA 0.800 58.880 58.100 -0.033 0.000 1.149 102 Y CB -1.320 37.119 38.460 -0.034 0.000 0.976 102 Y HN 0.328 nan 8.280 nan 0.000 0.505 103 E N -0.108 120.149 120.200 0.094 0.000 2.110 103 E HA -0.180 4.176 4.350 0.011 0.000 0.193 103 E C 2.233 178.853 176.600 0.033 0.000 0.988 103 E CA 1.189 57.614 56.400 0.042 0.000 0.804 103 E CB -0.429 29.270 29.700 -0.001 0.000 0.745 103 E HN 0.376 nan 8.360 nan 0.000 0.458 104 L N 0.592 121.834 121.223 0.031 0.000 2.056 104 L HA -0.158 4.188 4.340 0.011 0.000 0.207 104 L C 2.521 179.425 176.870 0.058 0.000 1.078 104 L CA 0.979 55.848 54.840 0.049 0.000 0.749 104 L CB -0.393 41.712 42.059 0.077 0.000 0.901 104 L HN 0.126 nan 8.230 nan 0.000 0.433 105 A N 0.079 122.942 122.820 0.071 0.000 1.873 105 A HA -0.297 4.029 4.320 0.011 0.000 0.218 105 A C 2.517 180.119 177.584 0.030 0.000 1.193 105 A CA 2.234 54.307 52.037 0.059 0.000 0.629 105 A CB -1.046 18.004 19.000 0.084 0.000 0.826 105 A HN 0.419 nan 8.150 nan 0.000 0.447 106 A N -0.696 122.144 122.820 0.033 0.000 1.865 106 A HA -0.094 4.232 4.320 0.011 0.000 0.217 106 A C 2.195 179.780 177.584 0.001 0.000 1.191 106 A CA 1.914 53.959 52.037 0.012 0.000 0.623 106 A CB -0.806 18.205 19.000 0.019 0.000 0.826 106 A HN 0.834 nan 8.150 nan 0.000 0.444 107 L N -0.234 120.996 121.223 0.010 0.000 2.042 107 L HA -0.140 4.207 4.340 0.011 0.000 0.210 107 L C 2.693 179.560 176.870 -0.006 0.000 1.076 107 L CA 2.357 57.199 54.840 0.004 0.000 0.749 107 L CB -0.716 41.351 42.059 0.013 0.000 0.893 107 L HN 0.372 nan 8.230 nan 0.000 0.432 108 A N -0.854 121.966 122.820 0.001 0.000 1.902 108 A HA -0.246 4.081 4.320 0.011 0.000 0.217 108 A C 2.162 179.697 177.584 -0.081 0.000 1.181 108 A CA 1.907 53.932 52.037 -0.019 0.000 0.623 108 A CB -0.666 18.340 19.000 0.010 0.000 0.818 108 A HN 0.618 nan 8.150 nan 0.000 0.443 109 E N -0.652 119.504 120.200 -0.073 0.000 2.051 109 E HA -0.212 4.144 4.350 0.011 0.000 0.192 109 E C 2.114 178.651 176.600 -0.105 0.000 0.991 109 E CA 1.140 57.474 56.400 -0.110 0.000 0.799 109 E CB -0.181 29.481 29.700 -0.063 0.000 0.748 109 E HN 0.784 nan 8.360 nan 0.000 0.449 110 E N 1.194 121.357 120.200 -0.061 0.000 2.085 110 E HA -0.242 4.115 4.350 0.011 0.000 0.194 110 E C 1.009 177.577 176.600 -0.053 0.000 0.994 110 E CA 1.157 57.529 56.400 -0.046 0.000 0.801 110 E CB 0.059 29.743 29.700 -0.025 0.000 0.743 110 E HN 0.335 nan 8.360 nan 0.000 0.453 111 E N 0.217 120.381 120.200 -0.061 0.000 2.437 111 E HA 0.010 4.367 4.350 0.011 0.000 0.189 111 E C -0.385 176.158 176.600 -0.096 0.000 1.054 111 E CA -0.039 56.328 56.400 -0.056 0.000 0.874 111 E CB 0.148 29.828 29.700 -0.033 0.000 1.011 111 E HN 0.127 nan 8.360 nan 0.000 0.474 112 K N 1.239 121.531 120.400 -0.179 0.000 3.012 112 K HA -0.190 4.137 4.320 0.011 0.000 0.259 112 K C -0.364 175.998 176.600 -0.396 0.000 0.989 112 K CA 0.808 56.871 56.287 -0.373 0.000 0.728 112 K CB -1.277 31.111 32.500 -0.186 0.000 1.260 112 K HN 0.115 nan 8.250 nan 0.000 0.480 113 D N 0.073 120.326 120.400 -0.245 0.000 2.483 113 D HA 0.083 4.730 4.640 0.011 0.000 0.220 113 D C 0.488 176.734 176.300 -0.090 0.000 1.173 113 D CA -0.206 53.741 54.000 -0.088 0.000 0.964 113 D CB 0.011 40.808 40.800 -0.006 0.000 1.046 113 D HN 0.246 nan 8.370 nan 0.000 0.517 114 Y N 1.027 121.363 120.300 0.059 0.000 2.242 114 Y HA -0.180 4.376 4.550 0.011 0.000 0.291 114 Y C 2.636 178.581 175.900 0.075 0.000 1.137 114 Y CA 0.790 58.924 58.100 0.057 0.000 1.181 114 Y CB 0.010 38.498 38.460 0.046 0.000 0.989 114 Y HN 0.289 nan 8.280 nan 0.000 0.527 115 S N -0.697 115.154 115.700 0.252 0.000 2.348 115 S HA -0.177 4.299 4.470 0.011 0.000 0.221 115 S C 2.068 176.785 174.600 0.194 0.000 1.033 115 S CA 1.849 60.189 58.200 0.233 0.000 1.010 115 S CB -0.662 62.695 63.200 0.262 0.000 0.891 115 S HN 0.461 nan 8.310 nan 0.000 0.442 116 T N 1.812 116.490 114.554 0.206 0.000 2.833 116 T HA -0.070 4.287 4.350 0.011 0.000 0.269 116 T C 1.907 176.652 174.700 0.076 0.000 1.054 116 T CA 1.320 63.488 62.100 0.113 0.000 1.135 116 T CB -0.209 68.779 68.868 0.200 0.000 0.869 116 T HN 0.164 nan 8.240 nan 0.000 0.466 117 R N 1.966 122.509 120.500 0.072 0.000 2.075 117 R HA 0.138 4.484 4.340 0.011 0.000 0.232 117 R C 2.320 178.654 176.300 0.056 0.000 1.126 117 R CA 1.698 57.828 56.100 0.051 0.000 0.963 117 R CB -1.022 29.290 30.300 0.019 0.000 0.858 117 R HN 0.336 nan 8.270 nan 0.000 0.435 118 A N -0.231 122.638 122.820 0.083 0.000 1.930 118 A HA -0.088 4.239 4.320 0.011 0.000 0.217 118 A C 2.115 179.722 177.584 0.038 0.000 1.175 118 A CA 1.205 53.286 52.037 0.073 0.000 0.627 118 A CB -0.881 18.180 19.000 0.102 0.000 0.815 118 A HN 0.512 nan 8.150 nan 0.000 0.443 119 F N 0.609 120.455 119.950 -0.174 0.000 2.202 119 F HA -0.147 4.386 4.527 0.011 0.000 0.301 119 F C 1.551 177.290 175.800 -0.101 0.000 1.082 119 F CA 1.712 59.534 58.000 -0.297 0.000 1.313 119 F CB -0.204 38.238 39.000 -0.930 0.000 1.024 119 F HN 0.130 nan 8.300 nan 0.000 0.495 120 L N -0.089 120.981 121.223 -0.256 0.000 2.418 120 L HA -0.034 4.312 4.340 0.011 0.000 0.218 120 L C 2.222 179.071 176.870 -0.036 0.000 1.125 120 L CA 0.734 55.444 54.840 -0.217 0.000 0.835 120 L CB -0.624 41.410 42.059 -0.041 0.000 0.953 120 L HN 0.081 nan 8.230 nan 0.000 0.454 121 E N 0.096 120.279 120.200 -0.028 0.000 2.130 121 E HA -0.302 4.054 4.350 0.011 0.000 0.196 121 E C 1.909 178.495 176.600 -0.024 0.000 0.998 121 E CA 1.679 58.077 56.400 -0.003 0.000 0.806 121 E CB -0.238 29.465 29.700 0.006 0.000 0.738 121 E HN 0.468 nan 8.360 nan 0.000 0.459 122 W N -0.589 120.568 121.300 -0.237 0.000 2.381 122 W HA -0.140 4.526 4.660 0.011 0.000 0.301 122 W C 1.530 177.796 176.519 -0.422 0.000 1.205 122 W CA 1.615 58.750 57.345 -0.350 0.000 1.285 122 W CB -0.378 28.785 29.460 -0.496 0.000 1.133 122 W HN 0.084 nan 8.180 nan 0.000 0.521 123 F N 0.013 119.908 119.950 -0.092 0.000 2.293 123 F HA -0.114 4.419 4.527 0.010 0.000 0.300 123 F C 2.160 177.842 175.800 -0.198 0.000 1.086 123 F CA 1.190 59.089 58.000 -0.168 0.000 1.375 123 F CB -0.703 38.247 39.000 -0.083 0.000 1.045 123 F HN -0.181 nan 8.300 nan 0.000 0.516 124 I N 0.026 120.611 120.570 0.026 0.000 2.226 124 I HA -0.304 3.872 4.170 0.011 0.000 0.245 124 I C 2.070 178.145 176.117 -0.069 0.000 1.100 124 I CA 1.086 62.413 61.300 0.045 0.000 1.374 124 I CB -0.460 37.588 38.000 0.080 0.000 1.057 124 I HN 0.132 nan 8.210 nan 0.000 0.413 125 N N 0.559 119.140 118.700 -0.199 0.000 2.142 125 N HA -0.218 4.528 4.740 0.011 0.000 0.186 125 N C 1.826 177.119 175.510 -0.362 0.000 1.023 125 N CA 1.264 54.152 53.050 -0.270 0.000 0.852 125 N CB -0.276 38.011 38.487 -0.333 0.000 0.998 125 N HN 0.344 nan 8.380 nan 0.000 0.424 126 E N 1.249 121.092 120.200 -0.594 0.000 2.072 126 E HA -0.110 4.246 4.350 0.011 0.000 0.191 126 E C 1.684 178.128 176.600 -0.261 0.000 0.985 126 E CA 1.162 57.188 56.400 -0.623 0.000 0.801 126 E CB -0.114 28.912 29.700 -1.124 0.000 0.750 126 E HN 0.166 nan 8.360 nan 0.000 0.452 127 Q N -0.009 119.698 119.800 -0.156 0.000 2.170 127 Q HA -0.084 4.262 4.340 0.011 0.000 0.203 127 Q C 2.323 178.327 176.000 0.007 0.000 0.976 127 Q CA 1.185 56.971 55.803 -0.029 0.000 0.858 127 Q CB -0.349 28.378 28.738 -0.018 0.000 0.907 127 Q HN 0.285 nan 8.270 nan 0.000 0.433 128 V N 1.585 121.489 119.914 -0.015 0.000 2.295 128 V HA -0.229 3.897 4.120 0.011 0.000 0.246 128 V C 2.464 178.571 176.094 0.022 0.000 1.049 128 V CA 1.995 64.306 62.300 0.018 0.000 1.024 128 V CB -0.484 31.335 31.823 -0.006 0.000 0.648 128 V HN 0.402 nan 8.190 nan 0.000 0.447 129 E N -0.016 120.167 120.200 -0.028 0.000 2.051 129 E HA -0.231 4.125 4.350 0.011 0.000 0.192 129 E C 2.207 178.837 176.600 0.050 0.000 0.991 129 E CA 1.309 57.702 56.400 -0.012 0.000 0.799 129 E CB -0.074 29.580 29.700 -0.075 0.000 0.748 129 E HN 0.585 nan 8.360 nan 0.000 0.449 130 E N 0.874 121.110 120.200 0.060 0.000 2.038 130 E HA -0.207 4.149 4.350 0.011 0.000 0.195 130 E C 2.076 178.798 176.600 0.204 0.000 1.000 130 E CA 1.314 57.795 56.400 0.135 0.000 0.803 130 E CB -0.270 29.523 29.700 0.154 0.000 0.750 130 E HN 0.472 nan 8.360 nan 0.000 0.448 131 E N 0.696 121.017 120.200 0.203 0.000 2.077 131 E HA -0.121 4.235 4.350 0.011 0.000 0.193 131 E C 2.079 178.842 176.600 0.272 0.000 0.989 131 E CA 0.927 57.515 56.400 0.313 0.000 0.800 131 E CB -0.147 29.732 29.700 0.297 0.000 0.746 131 E HN 0.209 nan 8.360 nan 0.000 0.452 132 A N 1.544 124.467 122.820 0.171 0.000 1.908 132 A HA -0.245 4.081 4.320 0.011 0.000 0.218 132 A C 2.353 179.999 177.584 0.104 0.000 1.181 132 A CA 2.102 54.207 52.037 0.113 0.000 0.627 132 A CB -0.718 18.325 19.000 0.071 0.000 0.818 132 A HN 0.336 nan 8.150 nan 0.000 0.445 133 S N -0.513 115.277 115.700 0.149 0.000 2.368 133 S HA -0.107 4.369 4.470 0.011 0.000 0.224 133 S C 1.800 176.537 174.600 0.227 0.000 1.029 133 S CA 1.451 59.766 58.200 0.191 0.000 0.988 133 S CB -0.888 62.459 63.200 0.245 0.000 0.838 133 S HN 0.271 nan 8.310 nan 0.000 0.462 134 V N 2.334 122.420 119.914 0.287 0.000 2.343 134 V HA -0.135 3.991 4.120 0.011 0.000 0.247 134 V C 2.788 178.923 176.094 0.069 0.000 1.051 134 V CA 2.264 64.741 62.300 0.294 0.000 1.036 134 V CB -0.894 31.160 31.823 0.384 0.000 0.654 134 V HN 0.544 nan 8.190 nan 0.000 0.451 135 K N 1.070 121.409 120.400 -0.103 0.000 2.057 135 K HA -0.215 4.111 4.320 0.011 0.000 0.207 135 K C 2.175 178.673 176.600 -0.170 0.000 1.049 135 K CA 1.832 57.925 56.287 -0.325 0.000 0.931 135 K CB -0.380 31.919 32.500 -0.334 0.000 0.714 135 K HN 0.421 nan 8.250 nan 0.000 0.440 136 K N 0.237 120.582 120.400 -0.092 0.000 2.103 136 K HA -0.145 4.182 4.320 0.011 0.000 0.207 136 K C 1.798 178.304 176.600 -0.157 0.000 1.048 136 K CA 1.846 58.072 56.287 -0.101 0.000 0.930 136 K CB -0.117 32.347 32.500 -0.060 0.000 0.716 136 K HN 0.243 nan 8.250 nan 0.000 0.444 137 I N 0.762 121.208 120.570 -0.207 0.000 2.584 137 I HA -0.159 4.018 4.170 0.011 0.000 0.255 137 I C 2.277 178.156 176.117 -0.396 0.000 1.145 137 I CA 0.185 61.248 61.300 -0.396 0.000 1.462 137 I CB -0.059 37.517 38.000 -0.707 0.000 1.102 137 I HN 0.199 nan 8.210 nan 0.000 0.433 138 L N 0.905 121.981 121.223 -0.245 0.000 1.989 138 L HA -0.285 4.062 4.340 0.011 0.000 0.211 138 L C 2.113 178.911 176.870 -0.118 0.000 1.071 138 L CA 1.918 56.673 54.840 -0.141 0.000 0.749 138 L CB -0.357 41.630 42.059 -0.120 0.000 0.890 138 L HN 0.243 nan 8.230 nan 0.000 0.431 139 D N -0.254 120.075 120.400 -0.118 0.000 2.144 139 D HA -0.185 4.462 4.640 0.011 0.000 0.200 139 D C 2.185 178.472 176.300 -0.022 0.000 0.978 139 D CA 1.171 55.133 54.000 -0.064 0.000 0.833 139 D CB -0.027 40.725 40.800 -0.080 0.000 0.961 139 D HN 0.367 nan 8.370 nan 0.000 0.470 140 K N 0.169 120.528 120.400 -0.069 0.000 2.147 140 K HA -0.045 4.281 4.320 0.011 0.000 0.205 140 K C 2.210 178.847 176.600 0.061 0.000 1.049 140 K CA 0.466 56.752 56.287 -0.002 0.000 0.936 140 K CB -0.016 32.434 32.500 -0.084 0.000 0.722 140 K HN 0.128 nan 8.250 nan 0.000 0.446 141 L N 0.699 121.902 121.223 -0.033 0.000 2.156 141 L HA -0.154 4.193 4.340 0.011 0.000 0.208 141 L C 2.157 179.045 176.870 0.030 0.000 1.095 141 L CA 1.161 55.993 54.840 -0.013 0.000 0.770 141 L CB -0.173 41.843 42.059 -0.073 0.000 0.914 141 L HN 0.086 nan 8.230 nan 0.000 0.439 142 K N -0.401 120.027 120.400 0.046 0.000 2.025 142 K HA -0.199 4.127 4.320 0.011 0.000 0.207 142 K C 2.063 178.719 176.600 0.092 0.000 1.049 142 K CA 1.470 57.794 56.287 0.061 0.000 0.933 142 K CB -0.352 32.183 32.500 0.059 0.000 0.714 142 K HN 0.067 nan 8.250 nan 0.000 0.438 143 F N 1.479 121.413 119.950 -0.027 0.000 2.225 143 F HA -0.216 4.319 4.527 0.013 0.000 0.302 143 F C 1.418 177.209 175.800 -0.015 0.000 1.068 143 F CA 1.359 59.346 58.000 -0.022 0.000 1.327 143 F CB -0.035 38.947 39.000 -0.031 0.000 1.043 143 F HN -0.059 nan 8.300 nan 0.000 0.506 144 A N 0.410 123.201 122.820 -0.049 0.000 2.630 144 A HA 0.216 4.542 4.320 0.011 0.000 0.290 144 A C 0.508 178.050 177.584 -0.070 0.000 1.267 144 A CA -0.544 51.423 52.037 -0.116 0.000 0.950 144 A CB -0.852 18.144 19.000 -0.006 0.000 1.144 144 A HN 0.409 nan 8.150 nan 0.000 0.527 145 K N 0.201 120.565 120.400 -0.060 0.000 2.355 145 K HA 0.185 4.512 4.320 0.011 0.000 0.270 145 K C -0.776 175.795 176.600 -0.049 0.000 1.003 145 K CA 0.092 56.360 56.287 -0.032 0.000 0.957 145 K CB 0.270 32.761 32.500 -0.015 0.000 0.939 145 K HN 0.102 nan 8.250 nan 0.000 0.482 146 D N 0.083 120.466 120.400 -0.028 0.000 2.772 146 D HA -0.159 4.488 4.640 0.011 0.000 0.233 146 D C -1.037 175.237 176.300 -0.043 0.000 1.143 146 D CA 1.403 55.384 54.000 -0.031 0.000 0.700 146 D CB -1.106 39.672 40.800 -0.037 0.000 1.076 146 D HN 0.562 nan 8.370 nan 0.000 0.430 147 S N -0.629 115.049 115.700 -0.036 0.000 2.479 147 S HA 0.405 4.881 4.470 0.011 0.000 0.169 147 S C -2.063 172.534 174.600 -0.005 0.000 1.181 147 S CA -0.972 57.204 58.200 -0.040 0.000 1.169 147 S CB 1.337 64.489 63.200 -0.081 0.000 1.384 147 S HN -0.240 nan 8.310 nan 0.000 0.412 148 P HA -0.120 nan 4.420 nan 0.000 0.218 148 P C 1.261 178.604 177.300 0.072 0.000 1.148 148 P CA 1.086 64.212 63.100 0.042 0.000 0.822 148 P CB 0.177 31.893 31.700 0.028 0.000 0.784 149 Q N -0.631 119.179 119.800 0.018 0.000 2.112 149 Q HA -0.166 4.181 4.340 0.011 0.000 0.206 149 Q C 2.092 178.159 176.000 0.112 0.000 0.987 149 Q CA 1.529 57.340 55.803 0.013 0.000 0.858 149 Q CB -0.981 27.735 28.738 -0.037 0.000 0.905 149 Q HN 0.316 nan 8.270 nan 0.000 0.420 150 I N -0.762 119.854 120.570 0.075 0.000 2.333 150 I HA -0.174 4.003 4.170 0.011 0.000 0.246 150 I C 1.912 178.110 176.117 0.135 0.000 1.106 150 I CA 0.223 61.578 61.300 0.092 0.000 1.411 150 I CB -0.215 37.803 38.000 0.030 0.000 1.082 150 I HN 0.169 nan 8.210 nan 0.000 0.420 151 L N 0.816 122.116 121.223 0.128 0.000 2.021 151 L HA -0.295 4.052 4.340 0.011 0.000 0.215 151 L C 2.366 179.373 176.870 0.228 0.000 1.074 151 L CA 2.018 56.955 54.840 0.162 0.000 0.760 151 L CB -0.854 41.268 42.059 0.105 0.000 0.889 151 L HN 0.197 nan 8.230 nan 0.000 0.433 152 F N -0.705 119.287 119.950 0.069 0.000 2.095 152 F HA -0.283 4.248 4.527 0.007 0.000 0.298 152 F C 2.314 178.143 175.800 0.049 0.000 1.104 152 F CA 2.056 60.094 58.000 0.063 0.000 1.232 152 F CB -0.112 38.909 39.000 0.034 0.000 0.987 152 F HN 0.068 nan 8.300 nan 0.000 0.475 153 M N -0.519 119.252 119.600 0.285 0.000 2.254 153 M HA -0.150 4.336 4.480 0.011 0.000 0.265 153 M C 2.213 178.512 176.300 -0.002 0.000 1.066 153 M CA 1.229 56.618 55.300 0.149 0.000 1.123 153 M CB -0.482 32.214 32.600 0.160 0.000 1.388 153 M HN 0.259 nan 8.290 nan 0.000 0.425 154 L N 0.426 121.653 121.223 0.006 0.000 1.994 154 L HA -0.270 4.077 4.340 0.011 0.000 0.208 154 L C 2.094 178.786 176.870 -0.296 0.000 1.071 154 L CA 1.795 56.562 54.840 -0.122 0.000 0.745 154 L CB -0.493 41.543 42.059 -0.038 0.000 0.892 154 L HN 0.294 nan 8.230 nan 0.000 0.431 155 D N -0.163 120.137 120.400 -0.167 0.000 2.154 155 D HA -0.316 4.331 4.640 0.011 0.000 0.190 155 D C 2.200 178.326 176.300 -0.290 0.000 1.003 155 D CA 1.774 55.626 54.000 -0.247 0.000 0.849 155 D CB 0.002 40.791 40.800 -0.017 0.000 0.942 155 D HN 0.063 nan 8.370 nan 0.000 0.446 156 K N -0.185 120.062 120.400 -0.256 0.000 2.097 156 K HA -0.183 4.144 4.320 0.011 0.000 0.206 156 K C 2.095 178.603 176.600 -0.153 0.000 1.049 156 K CA 1.346 57.513 56.287 -0.201 0.000 0.933 156 K CB 0.005 32.398 32.500 -0.178 0.000 0.717 156 K HN 0.327 nan 8.250 nan 0.000 0.442 157 E N 0.495 120.594 120.200 -0.169 0.000 2.028 157 E HA -0.158 4.199 4.350 0.011 0.000 0.191 157 E C 2.085 178.591 176.600 -0.158 0.000 0.988 157 E CA 1.027 57.341 56.400 -0.143 0.000 0.799 157 E CB -0.066 29.544 29.700 -0.151 0.000 0.755 157 E HN 0.260 nan 8.360 nan 0.000 0.447 158 L N 1.397 122.446 121.223 -0.290 0.000 2.127 158 L HA -0.205 4.141 4.340 0.011 0.000 0.211 158 L C 2.714 179.554 176.870 -0.049 0.000 1.089 158 L CA 1.345 56.044 54.840 -0.236 0.000 0.757 158 L CB -0.856 40.808 42.059 -0.658 0.000 0.899 158 L HN 0.217 nan 8.230 nan 0.000 0.434 159 S N 0.359 115.998 115.700 -0.101 0.000 2.440 159 S HA -0.195 4.282 4.470 0.011 0.000 0.238 159 S C 2.112 176.702 174.600 -0.016 0.000 1.010 159 S CA 0.869 59.045 58.200 -0.042 0.000 0.972 159 S CB -0.453 62.710 63.200 -0.062 0.000 0.774 159 S HN 0.390 nan 8.310 nan 0.000 0.501 160 A N 1.614 124.422 122.820 -0.019 0.000 2.076 160 A HA -0.002 4.325 4.320 0.011 0.000 0.220 160 A C 1.551 179.134 177.584 -0.002 0.000 1.160 160 A CA 0.993 53.024 52.037 -0.010 0.000 0.653 160 A CB -0.522 18.472 19.000 -0.011 0.000 0.801 160 A HN 0.632 nan 8.150 nan 0.000 0.455 161 R N -0.071 120.441 120.500 0.020 0.000 2.198 161 R HA 0.545 4.892 4.340 0.011 0.000 0.339 161 R C -0.694 175.582 176.300 -0.040 0.000 1.020 161 R CA 0.291 56.376 56.100 -0.025 0.000 0.864 161 R CB 0.487 30.753 30.300 -0.057 0.000 1.105 161 R HN 0.243 nan 8.270 nan 0.000 0.463 162 A N 5.649 128.437 122.820 -0.054 0.000 2.374 162 A HA 0.669 4.996 4.320 0.011 0.000 0.317 162 A C -2.575 174.972 177.584 -0.063 0.000 1.094 162 A CA -1.949 50.064 52.037 -0.040 0.000 0.765 162 A CB 1.304 20.291 19.000 -0.022 0.000 1.268 162 A HN 0.611 nan 8.150 nan 0.000 0.438 163 P HA 0.345 nan 4.420 nan 0.000 0.274 163 P C -0.120 177.149 177.300 -0.052 0.000 1.237 163 P CA -0.203 62.858 63.100 -0.065 0.000 0.793 163 P CB 0.645 32.316 31.700 -0.048 0.000 0.977 164 K N 0.593 120.957 120.400 -0.059 0.000 2.426 164 K HA 0.112 4.439 4.320 0.011 0.000 0.193 164 K C 1.319 177.895 176.600 -0.040 0.000 1.028 164 K CA 0.466 56.724 56.287 -0.047 0.000 1.047 164 K CB -0.363 32.106 32.500 -0.051 0.000 0.821 164 K HN 0.229 nan 8.250 nan 0.000 0.513 165 L N 0.088 121.286 121.223 -0.042 0.000 2.269 165 L HA 0.124 4.470 4.340 0.011 0.000 0.200 165 L C -1.174 175.681 176.870 -0.026 0.000 1.069 165 L CA 0.537 55.354 54.840 -0.039 0.000 0.804 165 L CB -0.718 41.309 42.059 -0.055 0.000 0.987 165 L HN -0.002 nan 8.230 nan 0.000 0.468 166 P HA -0.195 nan 4.420 nan 0.000 0.222 166 P C 0.765 178.061 177.300 -0.007 0.000 1.155 166 P CA 1.557 64.654 63.100 -0.005 0.000 0.890 166 P CB -0.469 31.232 31.700 0.003 0.000 0.790 167 G N 0.000 108.793 108.800 -0.012 0.000 5.446 167 G HA2 0.000 3.966 3.960 0.011 0.000 0.244 167 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 167 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925