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_U 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 3.805 125.013 121.223 -0.026 0.000 2.280 2 L HA 0.619 4.962 4.340 0.004 0.000 0.287 2 L C 0.428 177.291 176.870 -0.012 0.000 1.023 2 L CA -0.866 53.964 54.840 -0.016 0.000 0.819 2 L CB 1.895 43.925 42.059 -0.049 0.000 1.212 2 L HN 0.513 nan 8.230 nan 0.000 0.420 3 S N 1.430 117.132 115.700 0.002 0.000 2.569 3 S HA -0.069 4.404 4.470 0.004 0.000 0.274 3 S C 1.019 175.614 174.600 -0.008 0.000 1.353 3 S CA -0.074 58.125 58.200 -0.002 0.000 1.023 3 S CB 1.011 64.213 63.200 0.004 0.000 0.876 3 S HN 0.801 nan 8.310 nan 0.000 0.540 4 E N 1.093 121.286 120.200 -0.011 0.000 2.153 4 E HA -0.196 4.156 4.350 0.004 0.000 0.194 4 E C 2.263 178.855 176.600 -0.013 0.000 0.988 4 E CA 0.909 57.300 56.400 -0.016 0.000 0.811 4 E CB -0.056 29.635 29.700 -0.014 0.000 0.746 4 E HN 0.760 nan 8.360 nan 0.000 0.466 5 R N -0.122 120.373 120.500 -0.007 0.000 2.062 5 R HA -0.161 4.181 4.340 0.004 0.000 0.231 5 R C 2.425 178.724 176.300 -0.001 0.000 1.136 5 R CA 1.683 57.780 56.100 -0.005 0.000 0.948 5 R CB -0.247 30.051 30.300 -0.003 0.000 0.845 5 R HN 0.185 nan 8.270 nan 0.000 0.430 6 M N 0.916 120.521 119.600 0.009 0.000 2.106 6 M HA -0.185 4.297 4.480 0.004 0.000 0.259 6 M C 1.968 178.283 176.300 0.026 0.000 1.068 6 M CA 1.542 56.859 55.300 0.028 0.000 1.100 6 M CB -0.527 32.101 32.600 0.047 0.000 1.351 6 M HN 0.297 nan 8.290 nan 0.000 0.404 7 L N -0.148 121.076 121.223 0.001 0.000 2.093 7 L HA -0.164 4.178 4.340 0.004 0.000 0.208 7 L C 2.287 179.140 176.870 -0.028 0.000 1.085 7 L CA 1.918 56.745 54.840 -0.021 0.000 0.755 7 L CB -0.756 41.272 42.059 -0.052 0.000 0.904 7 L HN 0.370 nan 8.230 nan 0.000 0.435 8 K N -0.643 119.742 120.400 -0.026 0.000 2.211 8 K HA -0.095 4.227 4.320 0.004 0.000 0.203 8 K C 1.901 178.478 176.600 -0.037 0.000 1.050 8 K CA 0.983 57.251 56.287 -0.032 0.000 0.945 8 K CB -0.067 32.417 32.500 -0.026 0.000 0.732 8 K HN 0.504 nan 8.250 nan 0.000 0.451 9 A N 1.196 124.000 122.820 -0.026 0.000 1.897 9 A HA -0.072 4.250 4.320 0.004 0.000 0.215 9 A C 2.053 179.595 177.584 -0.069 0.000 1.181 9 A CA 0.882 52.896 52.037 -0.039 0.000 0.620 9 A CB -0.457 18.535 19.000 -0.014 0.000 0.821 9 A HN 0.244 nan 8.150 nan 0.000 0.443 10 L N -0.140 121.075 121.223 -0.013 0.000 2.046 10 L HA -0.212 4.130 4.340 0.004 0.000 0.208 10 L C 2.400 179.202 176.870 -0.113 0.000 1.077 10 L CA 1.307 56.150 54.840 0.004 0.000 0.747 10 L CB -0.680 41.489 42.059 0.183 0.000 0.896 10 L HN 0.396 nan 8.230 nan 0.000 0.432 11 N N -0.045 118.612 118.700 -0.071 0.000 2.166 11 N HA -0.179 4.564 4.740 0.004 0.000 0.186 11 N C 1.416 176.866 175.510 -0.100 0.000 1.019 11 N CA 1.448 54.453 53.050 -0.074 0.000 0.856 11 N CB -0.214 38.239 38.487 -0.058 0.000 0.993 11 N HN 0.340 nan 8.380 nan 0.000 0.426 12 D N 0.738 121.072 120.400 -0.109 0.000 2.084 12 D HA -0.153 4.490 4.640 0.004 0.000 0.194 12 D C 1.944 178.144 176.300 -0.167 0.000 0.990 12 D CA 0.961 54.899 54.000 -0.103 0.000 0.826 12 D CB -0.450 40.300 40.800 -0.082 0.000 0.971 12 D HN 0.139 nan 8.370 nan 0.000 0.453 13 Q N 0.675 120.295 119.800 -0.301 0.000 2.152 13 Q HA -0.127 4.216 4.340 0.004 0.000 0.206 13 Q C 2.153 177.823 176.000 -0.550 0.000 0.985 13 Q CA 0.973 56.473 55.803 -0.504 0.000 0.863 13 Q CB -0.602 27.629 28.738 -0.846 0.000 0.904 13 Q HN 0.408 nan 8.270 nan 0.000 0.422 14 L N 0.186 121.118 121.223 -0.485 0.000 2.017 14 L HA -0.212 4.130 4.340 0.004 0.000 0.208 14 L C 2.276 179.127 176.870 -0.032 0.000 1.073 14 L CA 1.993 56.719 54.840 -0.190 0.000 0.745 14 L CB -0.585 41.472 42.059 -0.004 0.000 0.894 14 L HN 0.430 nan 8.230 nan 0.000 0.432 15 N N 0.316 119.000 118.700 -0.027 0.000 2.166 15 N HA -0.253 4.489 4.740 0.004 0.000 0.186 15 N C 1.938 177.506 175.510 0.097 0.000 1.019 15 N CA 1.403 54.478 53.050 0.043 0.000 0.856 15 N CB -0.113 38.391 38.487 0.028 0.000 0.993 15 N HN 0.381 nan 8.380 nan 0.000 0.426 16 R N 0.419 120.946 120.500 0.045 0.000 2.103 16 R HA -0.096 4.246 4.340 0.004 0.000 0.242 16 R C 1.979 178.415 176.300 0.227 0.000 1.142 16 R CA 1.314 57.497 56.100 0.137 0.000 0.960 16 R CB -0.086 30.220 30.300 0.009 0.000 0.858 16 R HN 0.352 nan 8.270 nan 0.000 0.439 17 E N 0.727 121.014 120.200 0.144 0.000 2.077 17 E HA -0.171 4.182 4.350 0.004 0.000 0.193 17 E C 2.168 178.914 176.600 0.245 0.000 0.989 17 E CA 1.050 57.595 56.400 0.242 0.000 0.800 17 E CB -0.218 29.647 29.700 0.275 0.000 0.746 17 E HN 0.352 nan 8.360 nan 0.000 0.452 18 L N -0.041 121.301 121.223 0.197 0.000 2.083 18 L HA -0.195 4.148 4.340 0.004 0.000 0.209 18 L C 2.576 179.566 176.870 0.200 0.000 1.083 18 L CA 1.133 56.072 54.840 0.165 0.000 0.752 18 L CB -0.574 41.553 42.059 0.114 0.000 0.899 18 L HN 0.098 nan 8.230 nan 0.000 0.433 19 Y N 0.679 121.069 120.300 0.150 0.000 2.165 19 Y HA -0.296 4.256 4.550 0.004 0.000 0.286 19 Y C 2.771 178.768 175.900 0.162 0.000 1.155 19 Y CA 1.673 59.881 58.100 0.180 0.000 1.164 19 Y CB -0.248 38.322 38.460 0.183 0.000 0.978 19 Y HN 0.089 nan 8.280 nan 0.000 0.513 20 S N 0.468 116.258 115.700 0.151 0.000 2.353 20 S HA -0.295 4.178 4.470 0.004 0.000 0.222 20 S C 2.330 176.898 174.600 -0.053 0.000 1.035 20 S CA 1.351 59.553 58.200 0.003 0.000 1.025 20 S CB -1.116 62.323 63.200 0.399 0.000 0.902 20 S HN 0.669 nan 8.310 nan 0.000 0.440 21 A N 0.777 123.685 122.820 0.145 0.000 1.884 21 A HA -0.230 4.092 4.320 0.004 0.000 0.219 21 A C 2.044 179.737 177.584 0.182 0.000 1.197 21 A CA 2.151 54.299 52.037 0.185 0.000 0.637 21 A CB -1.124 17.960 19.000 0.139 0.000 0.827 21 A HN 0.555 nan 8.150 nan 0.000 0.450 22 Y N -0.523 119.730 120.300 -0.078 0.000 2.242 22 Y HA -0.066 4.486 4.550 0.005 0.000 0.291 22 Y C 2.107 177.898 175.900 -0.181 0.000 1.137 22 Y CA 1.077 59.151 58.100 -0.044 0.000 1.181 22 Y CB -0.498 37.925 38.460 -0.062 0.000 0.989 22 Y HN 0.277 nan 8.280 nan 0.000 0.527 23 L N -0.635 120.288 121.223 -0.499 0.000 1.989 23 L HA -0.262 4.081 4.340 0.004 0.000 0.211 23 L C 2.000 178.652 176.870 -0.363 0.000 1.071 23 L CA 2.010 56.482 54.840 -0.613 0.000 0.749 23 L CB -1.364 40.106 42.059 -0.982 0.000 0.890 23 L HN 0.190 nan 8.230 nan 0.000 0.431 24 Y N -1.241 119.015 120.300 -0.074 0.000 2.224 24 Y HA -0.258 4.295 4.550 0.004 0.000 0.289 24 Y C 2.470 178.462 175.900 0.153 0.000 1.146 24 Y CA 1.707 59.825 58.100 0.031 0.000 1.182 24 Y CB -1.118 37.371 38.460 0.048 0.000 0.983 24 Y HN 0.233 nan 8.280 nan 0.000 0.524 25 F N 0.116 120.121 119.950 0.093 0.000 2.161 25 F HA -0.253 4.277 4.527 0.004 0.000 0.300 25 F C 2.357 178.164 175.800 0.011 0.000 1.089 25 F CA 0.802 58.842 58.000 0.066 0.000 1.282 25 F CB -0.083 38.966 39.000 0.082 0.000 1.010 25 F HN 0.063 nan 8.300 nan 0.000 0.485 26 A N 0.640 123.399 122.820 -0.101 0.000 1.877 26 A HA -0.224 4.099 4.320 0.004 0.000 0.216 26 A C 2.175 179.802 177.584 0.071 0.000 1.186 26 A CA 1.785 53.741 52.037 -0.135 0.000 0.620 26 A CB -0.748 18.191 19.000 -0.102 0.000 0.822 26 A HN 0.478 nan 8.150 nan 0.000 0.443 27 M N -0.450 119.189 119.600 0.065 0.000 2.108 27 M HA -0.180 4.303 4.480 0.004 0.000 0.261 27 M C 2.565 179.027 176.300 0.270 0.000 1.066 27 M CA 1.460 56.764 55.300 0.007 0.000 1.107 27 M CB -0.601 31.922 32.600 -0.129 0.000 1.356 27 M HN 0.489 nan 8.290 nan 0.000 0.406 28 A N 0.701 123.706 122.820 0.309 0.000 1.892 28 A HA -0.154 4.169 4.320 0.004 0.000 0.218 28 A C 2.384 180.091 177.584 0.206 0.000 1.188 28 A CA 2.286 54.530 52.037 0.346 0.000 0.631 28 A CB -1.016 18.197 19.000 0.356 0.000 0.822 28 A HN 0.535 nan 8.150 nan 0.000 0.447 29 A N -1.892 120.944 122.820 0.027 0.000 2.015 29 A HA 0.006 4.328 4.320 0.004 0.000 0.219 29 A C 2.065 179.685 177.584 0.060 0.000 1.163 29 A CA 1.562 53.583 52.037 -0.028 0.000 0.646 29 A CB -0.683 18.202 19.000 -0.192 0.000 0.806 29 A HN 0.788 nan 8.150 nan 0.000 0.448 30 Y N -0.220 120.058 120.300 -0.037 0.000 2.089 30 Y HA -0.203 4.349 4.550 0.003 0.000 0.282 30 Y C 1.864 177.696 175.900 -0.113 0.000 1.139 30 Y CA 1.908 59.955 58.100 -0.088 0.000 1.123 30 Y CB -0.745 37.652 38.460 -0.106 0.000 0.980 30 Y HN 0.241 nan 8.280 nan 0.000 0.493 31 F N 1.015 120.919 119.950 -0.078 0.000 2.154 31 F HA -0.201 4.328 4.527 0.003 0.000 0.301 31 F C 2.483 178.226 175.800 -0.095 0.000 1.087 31 F CA 1.929 59.826 58.000 -0.171 0.000 1.274 31 F CB -0.956 38.084 39.000 0.068 0.000 1.009 31 F HN 0.169 nan 8.300 nan 0.000 0.485 32 E N 0.271 120.556 120.200 0.140 0.000 2.085 32 E HA -0.240 4.112 4.350 0.004 0.000 0.194 32 E C 2.101 178.712 176.600 0.018 0.000 0.994 32 E CA 1.597 58.051 56.400 0.090 0.000 0.801 32 E CB -0.359 29.390 29.700 0.082 0.000 0.743 32 E HN 0.386 nan 8.360 nan 0.000 0.453 33 D N -0.544 119.834 120.400 -0.038 0.000 2.178 33 D HA -0.144 4.499 4.640 0.004 0.000 0.202 33 D C 1.578 177.832 176.300 -0.076 0.000 0.974 33 D CA 0.524 54.493 54.000 -0.052 0.000 0.841 33 D CB 0.154 40.918 40.800 -0.059 0.000 0.953 33 D HN 0.193 nan 8.370 nan 0.000 0.478 34 L N 0.547 121.682 121.223 -0.146 0.000 2.456 34 L HA 0.070 4.413 4.340 0.004 0.000 0.224 34 L C 1.946 178.800 176.870 -0.026 0.000 1.148 34 L CA 1.508 56.273 54.840 -0.126 0.000 0.825 34 L CB -0.866 41.055 42.059 -0.229 0.000 0.937 34 L HN 0.345 nan 8.230 nan 0.000 0.450 35 G N -0.724 108.080 108.800 0.008 0.000 2.136 35 G HA2 -0.284 3.679 3.960 0.004 0.000 0.242 35 G HA3 -0.284 3.679 3.960 0.004 0.000 0.242 35 G C 0.435 175.370 174.900 0.059 0.000 0.989 35 G CA 0.227 45.350 45.100 0.037 0.000 0.682 35 G HN 0.308 nan 8.290 nan 0.000 0.522 36 L N 0.943 122.221 121.223 0.092 0.000 2.512 36 L HA 0.310 4.653 4.340 0.004 0.000 0.247 36 L C 1.707 178.679 176.870 0.171 0.000 1.204 36 L CA -0.503 54.426 54.840 0.149 0.000 1.153 36 L CB 0.179 42.356 42.059 0.197 0.000 1.415 36 L HN 0.243 nan 8.230 nan 0.000 0.406 37 E N 1.442 121.696 120.200 0.091 0.000 2.130 37 E HA -0.213 4.140 4.350 0.004 0.000 0.196 37 E C 2.012 178.653 176.600 0.068 0.000 0.998 37 E CA 1.404 57.852 56.400 0.079 0.000 0.806 37 E CB 0.141 29.862 29.700 0.036 0.000 0.738 37 E HN 0.843 nan 8.360 nan 0.000 0.459 38 G N 0.716 109.523 108.800 0.011 0.000 2.414 38 G HA2 -0.235 3.728 3.960 0.004 0.000 0.215 38 G HA3 -0.235 3.728 3.960 0.004 0.000 0.215 38 G C 1.299 176.154 174.900 -0.075 0.000 1.188 38 G CA 0.437 45.495 45.100 -0.070 0.000 0.783 38 G HN 0.134 nan 8.290 nan 0.000 0.537 39 F N 1.872 121.733 119.950 -0.147 0.000 2.065 39 F HA -0.085 4.444 4.527 0.003 0.000 0.298 39 F C 3.163 178.942 175.800 -0.035 0.000 1.112 39 F CA 1.293 59.115 58.000 -0.297 0.000 1.212 39 F CB -0.452 38.038 39.000 -0.849 0.000 0.975 39 F HN 0.244 nan 8.300 nan 0.000 0.476 40 A N 0.411 123.414 122.820 0.305 0.000 1.884 40 A HA -0.272 4.051 4.320 0.004 0.000 0.219 40 A C 2.106 179.848 177.584 0.263 0.000 1.197 40 A CA 2.282 54.516 52.037 0.329 0.000 0.637 40 A CB -0.965 18.192 19.000 0.263 0.000 0.827 40 A HN 0.418 nan 8.150 nan 0.000 0.450 41 N N -1.787 117.024 118.700 0.185 0.000 2.166 41 N HA -0.178 4.565 4.740 0.004 0.000 0.186 41 N C 1.431 177.021 175.510 0.133 0.000 1.019 41 N CA 1.368 54.497 53.050 0.131 0.000 0.856 41 N CB -0.534 37.997 38.487 0.074 0.000 0.993 41 N HN 0.773 nan 8.380 nan 0.000 0.426 42 W N 1.712 123.003 121.300 -0.016 0.000 2.335 42 W HA -0.098 4.567 4.660 0.007 0.000 0.311 42 W C 2.176 178.699 176.519 0.007 0.000 1.213 42 W CA 1.313 58.638 57.345 -0.033 0.000 1.274 42 W CB -0.055 29.360 29.460 -0.076 0.000 1.148 42 W HN -0.047 nan 8.180 nan 0.000 0.498 43 M N 0.391 120.233 119.600 0.404 0.000 2.132 43 M HA -0.173 4.310 4.480 0.004 0.000 0.263 43 M C 1.803 178.193 176.300 0.149 0.000 1.065 43 M CA 1.778 57.266 55.300 0.314 0.000 1.122 43 M CB -1.499 31.379 32.600 0.464 0.000 1.365 43 M HN 0.047 nan 8.290 nan 0.000 0.411 44 K N 0.351 120.853 120.400 0.169 0.000 2.063 44 K HA -0.098 4.224 4.320 0.004 0.000 0.208 44 K C 2.094 178.668 176.600 -0.042 0.000 1.048 44 K CA 1.607 57.959 56.287 0.108 0.000 0.928 44 K CB -0.367 32.205 32.500 0.119 0.000 0.713 44 K HN 0.307 nan 8.250 nan 0.000 0.442 45 A N 1.095 123.834 122.820 -0.134 0.000 1.969 45 A HA -0.219 4.103 4.320 0.004 0.000 0.218 45 A C 2.167 179.557 177.584 -0.324 0.000 1.169 45 A CA 1.478 53.373 52.037 -0.237 0.000 0.635 45 A CB -0.379 18.437 19.000 -0.307 0.000 0.810 45 A HN 0.212 nan 8.150 nan 0.000 0.445 46 Q N -0.105 119.425 119.800 -0.451 0.000 2.079 46 Q HA 0.036 4.379 4.340 0.004 0.000 0.200 46 Q C 2.084 177.946 176.000 -0.230 0.000 0.974 46 Q CA 1.925 57.416 55.803 -0.519 0.000 0.840 46 Q CB -0.662 27.565 28.738 -0.851 0.000 0.898 46 Q HN 0.535 nan 8.270 nan 0.000 0.430 47 A N 0.644 123.439 122.820 -0.041 0.000 1.873 47 A HA -0.288 4.034 4.320 0.004 0.000 0.218 47 A C 1.975 179.544 177.584 -0.026 0.000 1.193 47 A CA 1.990 54.071 52.037 0.073 0.000 0.629 47 A CB -0.778 18.283 19.000 0.101 0.000 0.826 47 A HN 0.577 nan 8.150 nan 0.000 0.447 48 E N -0.928 119.220 120.200 -0.086 0.000 2.110 48 E HA -0.223 4.129 4.350 0.004 0.000 0.193 48 E C 2.088 178.622 176.600 -0.111 0.000 0.988 48 E CA 1.162 57.505 56.400 -0.095 0.000 0.804 48 E CB -0.157 29.482 29.700 -0.102 0.000 0.745 48 E HN 0.823 nan 8.360 nan 0.000 0.458 49 E N 0.788 120.888 120.200 -0.167 0.000 2.085 49 E HA -0.237 4.115 4.350 0.004 0.000 0.194 49 E C 1.856 178.250 176.600 -0.342 0.000 0.994 49 E CA 1.029 57.289 56.400 -0.233 0.000 0.801 49 E CB 0.191 29.727 29.700 -0.273 0.000 0.743 49 E HN 0.142 nan 8.360 nan 0.000 0.453 50 E N 0.498 120.568 120.200 -0.217 0.000 2.110 50 E HA -0.179 4.174 4.350 0.004 0.000 0.193 50 E C 2.248 178.880 176.600 0.053 0.000 0.988 50 E CA 0.812 57.162 56.400 -0.083 0.000 0.804 50 E CB -0.268 29.523 29.700 0.151 0.000 0.745 50 E HN 0.468 nan 8.360 nan 0.000 0.458 51 I N 0.936 121.525 120.570 0.031 0.000 2.208 51 I HA -0.225 3.947 4.170 0.004 0.000 0.245 51 I C 2.491 178.656 176.117 0.080 0.000 1.097 51 I CA 1.372 62.705 61.300 0.055 0.000 1.363 51 I CB -0.616 37.387 38.000 0.005 0.000 1.051 51 I HN 0.126 nan 8.210 nan 0.000 0.413 52 G N -0.191 108.630 108.800 0.035 0.000 2.440 52 G HA2 -0.262 3.701 3.960 0.004 0.000 0.218 52 G HA3 -0.262 3.701 3.960 0.004 0.000 0.218 52 G C 1.385 176.440 174.900 0.258 0.000 1.154 52 G CA 0.971 46.120 45.100 0.082 0.000 0.767 52 G HN 0.479 nan 8.290 nan 0.000 0.552 53 H N 0.519 119.755 119.070 0.277 0.000 2.321 53 H HA 0.011 4.569 4.556 0.004 0.000 0.300 53 H C 3.059 178.717 175.328 0.550 0.000 1.087 53 H CA 0.551 56.908 56.048 0.514 0.000 1.319 53 H CB 0.019 30.177 29.762 0.660 0.000 1.379 53 H HN 0.426 nan 8.280 nan 0.000 0.501 54 A N 1.418 124.544 122.820 0.511 0.000 1.884 54 A HA -0.214 4.109 4.320 0.004 0.000 0.219 54 A C 2.409 180.230 177.584 0.396 0.000 1.197 54 A CA 1.693 53.978 52.037 0.414 0.000 0.637 54 A CB -1.017 18.135 19.000 0.253 0.000 0.827 54 A HN 0.310 nan 8.150 nan 0.000 0.450 55 L N -1.363 120.011 121.223 0.252 0.000 2.131 55 L HA -0.195 4.147 4.340 0.004 0.000 0.210 55 L C 2.849 179.864 176.870 0.242 0.000 1.092 55 L CA 1.308 56.242 54.840 0.156 0.000 0.759 55 L CB -0.450 41.621 42.059 0.021 0.000 0.903 55 L HN 0.379 nan 8.230 nan 0.000 0.435 56 R N -0.795 119.867 120.500 0.270 0.000 2.096 56 R HA -0.146 4.197 4.340 0.004 0.000 0.235 56 R C 2.277 178.751 176.300 0.291 0.000 1.127 56 R CA 1.461 57.700 56.100 0.231 0.000 0.968 56 R CB -0.322 30.067 30.300 0.148 0.000 0.861 56 R HN 0.226 nan 8.270 nan 0.000 0.440 57 F N -0.714 119.497 119.950 0.436 0.000 2.113 57 F HA -0.216 4.314 4.527 0.004 0.000 0.297 57 F C 2.299 178.218 175.800 0.197 0.000 1.103 57 F CA 1.253 59.432 58.000 0.297 0.000 1.248 57 F CB -0.776 38.349 39.000 0.209 0.000 0.999 57 F HN 0.010 nan 8.300 nan 0.000 0.475 58 Y N 1.784 122.247 120.300 0.273 0.000 2.040 58 Y HA -0.350 4.203 4.550 0.004 0.000 0.275 58 Y C 2.303 178.298 175.900 0.159 0.000 1.171 58 Y CA 2.060 60.267 58.100 0.178 0.000 1.123 58 Y CB -0.898 37.687 38.460 0.208 0.000 0.963 58 Y HN -0.014 nan 8.280 nan 0.000 0.493 59 N N -0.675 118.325 118.700 0.500 0.000 2.104 59 N HA -0.259 4.483 4.740 0.004 0.000 0.190 59 N C 1.795 177.356 175.510 0.086 0.000 1.024 59 N CA 1.847 55.078 53.050 0.302 0.000 0.853 59 N CB -1.209 37.404 38.487 0.211 0.000 1.008 59 N HN 0.586 nan 8.380 nan 0.000 0.424 60 Y N 1.571 121.781 120.300 -0.151 0.000 2.145 60 Y HA -0.059 4.494 4.550 0.005 0.000 0.286 60 Y C 2.236 177.954 175.900 -0.304 0.000 1.145 60 Y CA 1.179 59.042 58.100 -0.395 0.000 1.148 60 Y CB -0.473 37.304 38.460 -1.139 0.000 0.981 60 Y HN -0.043 nan 8.280 nan 0.000 0.507 61 I N -0.954 119.403 120.570 -0.355 0.000 2.127 61 I HA -0.398 3.774 4.170 0.004 0.000 0.241 61 I C 2.003 177.801 176.117 -0.532 0.000 1.075 61 I CA 1.750 62.770 61.300 -0.467 0.000 1.334 61 I CB -0.697 37.051 38.000 -0.419 0.000 1.040 61 I HN 0.179 nan 8.210 nan 0.000 0.405 62 Y N 0.992 121.126 120.300 -0.277 0.000 2.151 62 Y HA -0.303 4.249 4.550 0.004 0.000 0.284 62 Y C 2.353 178.121 175.900 -0.220 0.000 1.166 62 Y CA 1.457 59.416 58.100 -0.235 0.000 1.163 62 Y CB -0.822 37.510 38.460 -0.212 0.000 0.974 62 Y HN 0.234 nan 8.280 nan 0.000 0.511 63 D N -0.596 119.726 120.400 -0.130 0.000 2.263 63 D HA -0.105 4.538 4.640 0.004 0.000 0.208 63 D C 1.532 177.685 176.300 -0.246 0.000 0.971 63 D CA 0.875 54.779 54.000 -0.160 0.000 0.867 63 D CB -0.032 40.670 40.800 -0.163 0.000 0.929 63 D HN 0.191 nan 8.370 nan 0.000 0.492 64 R N 0.330 120.595 120.500 -0.392 0.000 2.427 64 R HA 0.106 4.449 4.340 0.004 0.000 0.262 64 R C 0.342 176.517 176.300 -0.209 0.000 0.943 64 R CA -0.294 55.602 56.100 -0.339 0.000 1.081 64 R CB -0.466 29.533 30.300 -0.502 0.000 1.166 64 R HN -0.014 nan 8.270 nan 0.000 0.534 65 N N -0.495 118.113 118.700 -0.153 0.000 2.878 65 N HA -0.137 4.605 4.740 0.004 0.000 0.247 65 N C 0.170 175.616 175.510 -0.106 0.000 1.021 65 N CA 1.100 54.102 53.050 -0.080 0.000 0.873 65 N CB -1.001 37.449 38.487 -0.062 0.000 1.128 65 N HN 0.442 nan 8.380 nan 0.000 0.571 66 G N -0.105 108.570 108.800 -0.210 0.000 2.588 66 G HA2 0.507 4.470 3.960 0.004 0.000 0.281 66 G HA3 0.507 4.470 3.960 0.004 0.000 0.281 66 G C -0.182 174.515 174.900 -0.339 0.000 1.236 66 G CA -0.227 44.724 45.100 -0.248 0.000 0.969 66 G HN 0.418 nan 8.290 nan 0.000 0.504 67 R N -0.896 119.423 120.500 -0.302 0.000 2.562 67 R HA 0.513 4.856 4.340 0.004 0.000 0.298 67 R C -0.854 175.225 176.300 -0.369 0.000 0.961 67 R CA -0.530 55.396 56.100 -0.291 0.000 0.881 67 R CB 1.673 31.922 30.300 -0.086 0.000 1.159 67 R HN 0.307 nan 8.270 nan 0.000 0.450 68 V N 3.748 123.392 119.914 -0.451 0.000 2.583 68 V HA 0.271 4.393 4.120 0.004 0.000 0.287 68 V C -0.006 176.040 176.094 -0.081 0.000 1.051 68 V CA -0.092 62.041 62.300 -0.280 0.000 1.010 68 V CB 1.291 32.943 31.823 -0.284 0.000 0.988 68 V HN 0.831 nan 8.190 nan 0.000 0.478 69 E N 4.322 124.493 120.200 -0.049 0.000 2.224 69 E HA 0.558 4.911 4.350 0.004 0.000 0.265 69 E C -1.548 175.061 176.600 0.016 0.000 0.878 69 E CA -0.689 55.707 56.400 -0.007 0.000 0.759 69 E CB 1.488 31.178 29.700 -0.018 0.000 1.164 69 E HN 0.600 nan 8.360 nan 0.000 0.414 70 L N 4.323 125.567 121.223 0.036 0.000 2.282 70 L HA 0.469 4.812 4.340 0.004 0.000 0.288 70 L C -0.253 176.633 176.870 0.026 0.000 1.033 70 L CA -0.833 54.033 54.840 0.042 0.000 0.807 70 L CB 1.118 43.214 42.059 0.062 0.000 1.209 70 L HN 0.505 nan 8.230 nan 0.000 0.423 71 D N 1.232 121.646 120.400 0.022 0.000 2.384 71 D HA 0.263 4.906 4.640 0.004 0.000 0.250 71 D C -0.271 176.040 176.300 0.019 0.000 1.029 71 D CA -0.608 53.401 54.000 0.015 0.000 0.990 71 D CB 1.348 42.153 40.800 0.008 0.000 1.175 71 D HN 0.546 nan 8.370 nan 0.000 0.532 72 E N -0.273 119.936 120.200 0.015 0.000 2.418 72 E HA 0.219 4.571 4.350 0.004 0.000 0.261 72 E C -0.450 176.171 176.600 0.035 0.000 1.070 72 E CA -0.067 56.344 56.400 0.018 0.000 0.931 72 E CB 0.400 30.110 29.700 0.017 0.000 0.954 72 E HN 0.275 nan 8.360 nan 0.000 0.439 73 I N 3.543 124.135 120.570 0.037 0.000 2.291 73 I HA 0.227 4.399 4.170 0.004 0.000 0.290 73 I C -1.987 174.237 176.117 0.179 0.000 1.050 73 I CA -2.278 59.084 61.300 0.104 0.000 1.245 73 I CB 0.743 38.738 38.000 -0.008 0.000 1.405 73 I HN 0.468 nan 8.210 nan 0.000 0.478 74 P HA -0.036 nan 4.420 nan 0.000 0.268 74 P C -0.377 177.121 177.300 0.330 0.000 1.208 74 P CA -0.442 62.748 63.100 0.150 0.000 0.777 74 P CB 0.489 32.154 31.700 -0.058 0.000 0.875 75 K N 4.121 124.652 120.400 0.219 0.000 2.419 75 K HA 0.094 4.417 4.320 0.004 0.000 0.282 75 K C -1.833 174.877 176.600 0.183 0.000 1.056 75 K CA -1.166 55.246 56.287 0.209 0.000 1.035 75 K CB -0.222 32.335 32.500 0.094 0.000 0.921 75 K HN 0.357 nan 8.250 nan 0.000 0.472 76 P HA 0.225 nan 4.420 nan 0.000 0.274 76 P C -2.667 174.576 177.300 -0.095 0.000 1.246 76 P CA -1.414 61.723 63.100 0.062 0.000 0.795 76 P CB -0.113 31.480 31.700 -0.179 0.000 1.006 77 P HA 0.101 nan 4.420 nan 0.000 0.268 77 P C 0.922 177.918 177.300 -0.506 0.000 1.205 77 P CA 0.029 62.868 63.100 -0.434 0.000 0.771 77 P CB 0.538 31.788 31.700 -0.749 0.000 0.858 78 K N 1.578 121.710 120.400 -0.447 0.000 2.103 78 K HA -0.054 4.269 4.320 0.004 0.000 0.204 78 K C 0.505 176.876 176.600 -0.381 0.000 1.052 78 K CA 1.187 57.281 56.287 -0.321 0.000 0.945 78 K CB 0.347 32.720 32.500 -0.212 0.000 0.722 78 K HN 0.537 nan 8.250 nan 0.000 0.443 79 E N -1.226 118.524 120.200 -0.751 0.000 2.413 79 E HA 0.210 4.563 4.350 0.004 0.000 0.277 79 E C -1.656 174.383 176.600 -0.935 0.000 0.958 79 E CA -0.888 55.180 56.400 -0.554 0.000 0.779 79 E CB 1.323 30.870 29.700 -0.255 0.000 1.278 79 E HN 0.051 nan 8.360 nan 0.000 0.456 80 W N 0.924 121.815 121.300 -0.681 0.000 3.032 80 W HA 0.261 4.924 4.660 0.004 0.000 0.341 80 W C 0.662 177.024 176.519 -0.261 0.000 1.202 80 W CA -0.391 56.644 57.345 -0.517 0.000 1.132 80 W CB 1.591 30.634 29.460 -0.696 0.000 1.465 80 W HN 0.718 nan 8.180 nan 0.000 0.576 81 E N 0.533 120.799 120.200 0.110 0.000 2.208 81 E HA -0.070 4.283 4.350 0.004 0.000 0.193 81 E C 0.595 177.294 176.600 0.165 0.000 0.988 81 E CA 1.058 57.522 56.400 0.107 0.000 0.828 81 E CB 0.452 30.198 29.700 0.077 0.000 0.763 81 E HN 0.301 nan 8.360 nan 0.000 0.478 82 S N -2.190 113.633 115.700 0.205 0.000 2.578 82 S HA 0.188 4.660 4.470 0.004 0.000 0.272 82 S C -2.686 172.060 174.600 0.243 0.000 1.145 82 S CA -1.229 57.100 58.200 0.216 0.000 0.835 82 S CB 1.507 64.785 63.200 0.131 0.000 1.104 82 S HN -0.309 nan 8.310 nan 0.000 0.458 83 P HA -0.080 nan 4.420 nan 0.000 0.216 83 P C 1.688 179.179 177.300 0.318 0.000 1.150 83 P CA 0.863 64.170 63.100 0.346 0.000 0.843 83 P CB 0.009 31.794 31.700 0.142 0.000 0.787 84 L N -0.462 120.869 121.223 0.181 0.000 2.056 84 L HA -0.107 4.236 4.340 0.004 0.000 0.207 84 L C 1.961 178.935 176.870 0.173 0.000 1.078 84 L CA 2.114 57.053 54.840 0.165 0.000 0.749 84 L CB -1.012 41.106 42.059 0.099 0.000 0.901 84 L HN -0.274 nan 8.230 nan 0.000 0.433 85 K N 0.058 120.538 120.400 0.134 0.000 2.097 85 K HA 0.036 4.359 4.320 0.004 0.000 0.205 85 K C 2.141 178.744 176.600 0.005 0.000 1.050 85 K CA 1.283 57.642 56.287 0.119 0.000 0.938 85 K CB -0.657 31.932 32.500 0.149 0.000 0.718 85 K HN 0.484 nan 8.250 nan 0.000 0.442 86 A N 0.045 122.746 122.820 -0.198 0.000 1.892 86 A HA -0.186 4.137 4.320 0.004 0.000 0.218 86 A C 2.047 179.433 177.584 -0.330 0.000 1.188 86 A CA 1.550 53.149 52.037 -0.731 0.000 0.631 86 A CB -0.877 17.711 19.000 -0.687 0.000 0.822 86 A HN 0.291 nan 8.150 nan 0.000 0.447 87 F N -0.213 119.716 119.950 -0.036 0.000 2.234 87 F HA -0.079 4.452 4.527 0.006 0.000 0.299 87 F C 2.418 178.271 175.800 0.088 0.000 1.087 87 F CA 1.630 59.657 58.000 0.045 0.000 1.340 87 F CB -0.157 38.870 39.000 0.045 0.000 1.031 87 F HN 0.296 nan 8.300 nan 0.000 0.500 88 E N -0.001 120.332 120.200 0.223 0.000 2.110 88 E HA -0.214 4.139 4.350 0.004 0.000 0.193 88 E C 2.357 179.092 176.600 0.224 0.000 0.988 88 E CA 1.060 57.601 56.400 0.234 0.000 0.804 88 E CB -0.250 29.562 29.700 0.187 0.000 0.745 88 E HN 0.386 nan 8.360 nan 0.000 0.458 89 A N 1.288 124.183 122.820 0.124 0.000 1.873 89 A HA -0.120 4.203 4.320 0.004 0.000 0.215 89 A C 2.410 180.082 177.584 0.147 0.000 1.186 89 A CA 1.648 53.770 52.037 0.141 0.000 0.616 89 A CB -0.872 18.225 19.000 0.163 0.000 0.823 89 A HN 0.309 nan 8.150 nan 0.000 0.442 90 A N -1.337 121.516 122.820 0.054 0.000 1.903 90 A HA -0.248 4.075 4.320 0.004 0.000 0.219 90 A C 2.194 180.003 177.584 0.375 0.000 1.191 90 A CA 2.066 54.220 52.037 0.196 0.000 0.638 90 A CB -0.943 18.110 19.000 0.087 0.000 0.823 90 A HN 0.799 nan 8.150 nan 0.000 0.451 91 Y N 0.128 120.549 120.300 0.201 0.000 2.314 91 Y HA -0.063 4.491 4.550 0.005 0.000 0.293 91 Y C 2.273 178.292 175.900 0.198 0.000 1.129 91 Y CA 1.733 59.958 58.100 0.209 0.000 1.201 91 Y CB -0.183 38.388 38.460 0.185 0.000 0.999 91 Y HN 0.491 nan 8.280 nan 0.000 0.541 92 E N -1.366 118.942 120.200 0.180 0.000 2.107 92 E HA -0.247 4.105 4.350 0.004 0.000 0.191 92 E C 1.831 178.513 176.600 0.136 0.000 0.982 92 E CA 0.980 57.428 56.400 0.079 0.000 0.809 92 E CB -0.212 29.564 29.700 0.126 0.000 0.756 92 E HN 0.628 nan 8.360 nan 0.000 0.459 93 H N 0.819 119.974 119.070 0.142 0.000 2.321 93 H HA -0.073 4.486 4.556 0.004 0.000 0.300 93 H C 1.953 177.437 175.328 0.259 0.000 1.087 93 H CA 1.783 57.961 56.048 0.218 0.000 1.319 93 H CB 0.270 30.133 29.762 0.168 0.000 1.379 93 H HN 0.042 nan 8.280 nan 0.000 0.501 94 E N 0.760 121.099 120.200 0.231 0.000 2.110 94 E HA -0.147 4.205 4.350 0.004 0.000 0.193 94 E C 2.189 178.775 176.600 -0.024 0.000 0.988 94 E CA 0.862 57.348 56.400 0.144 0.000 0.804 94 E CB -0.114 29.736 29.700 0.250 0.000 0.745 94 E HN 0.487 nan 8.360 nan 0.000 0.458 95 K N 0.006 120.353 120.400 -0.089 0.000 2.074 95 K HA -0.172 4.151 4.320 0.004 0.000 0.209 95 K C 2.034 178.589 176.600 -0.074 0.000 1.048 95 K CA 1.428 57.640 56.287 -0.125 0.000 0.926 95 K CB -0.344 32.052 32.500 -0.173 0.000 0.713 95 K HN 0.063 nan 8.250 nan 0.000 0.444 96 F N 1.605 121.447 119.950 -0.180 0.000 2.102 96 F HA -0.205 4.324 4.527 0.004 0.000 0.298 96 F C 1.762 177.428 175.800 -0.224 0.000 1.105 96 F CA 1.249 59.137 58.000 -0.187 0.000 1.239 96 F CB -0.178 38.703 39.000 -0.198 0.000 0.991 96 F HN -0.097 nan 8.300 nan 0.000 0.474 97 I N 0.268 120.531 120.570 -0.512 0.000 2.208 97 I HA -0.280 3.893 4.170 0.004 0.000 0.245 97 I C 2.476 178.323 176.117 -0.450 0.000 1.097 97 I CA 1.602 62.580 61.300 -0.536 0.000 1.363 97 I CB -1.652 36.216 38.000 -0.220 0.000 1.051 97 I HN 0.181 nan 8.210 nan 0.000 0.413 98 S N 0.431 115.905 115.700 -0.376 0.000 2.383 98 S HA -0.221 4.251 4.470 0.004 0.000 0.229 98 S C 2.011 176.134 174.600 -0.795 0.000 1.030 98 S CA 1.278 59.147 58.200 -0.552 0.000 1.002 98 S CB -0.229 62.679 63.200 -0.485 0.000 0.829 98 S HN 0.395 nan 8.310 nan 0.000 0.467 99 K N 1.186 121.275 120.400 -0.518 0.000 2.026 99 K HA -0.066 4.256 4.320 0.004 0.000 0.208 99 K C 2.344 178.760 176.600 -0.307 0.000 1.048 99 K CA 1.429 57.515 56.287 -0.335 0.000 0.929 99 K CB -0.248 32.164 32.500 -0.146 0.000 0.713 99 K HN 0.231 nan 8.250 nan 0.000 0.439 100 S N 1.169 116.610 115.700 -0.432 0.000 2.374 100 S HA -0.159 4.314 4.470 0.004 0.000 0.227 100 S C 1.843 176.290 174.600 -0.254 0.000 1.037 100 S CA 1.211 59.191 58.200 -0.368 0.000 1.024 100 S CB -0.198 62.686 63.200 -0.527 0.000 0.861 100 S HN 0.252 nan 8.310 nan 0.000 0.456 101 I N 0.459 120.851 120.570 -0.296 0.000 2.315 101 I HA -0.104 4.069 4.170 0.004 0.000 0.248 101 I C 1.993 178.090 176.117 -0.033 0.000 1.117 101 I CA 1.282 62.478 61.300 -0.174 0.000 1.404 101 I CB -1.428 36.467 38.000 -0.176 0.000 1.071 101 I HN 0.280 nan 8.210 nan 0.000 0.419 102 Y N 1.415 121.680 120.300 -0.058 0.000 2.274 102 Y HA -0.164 4.388 4.550 0.004 0.000 0.290 102 Y C 2.616 178.494 175.900 -0.038 0.000 1.145 102 Y CA 0.654 58.730 58.100 -0.040 0.000 1.203 102 Y CB -1.029 37.408 38.460 -0.039 0.000 0.984 102 Y HN 0.314 nan 8.280 nan 0.000 0.533 103 E N -0.163 120.087 120.200 0.083 0.000 2.072 103 E HA -0.140 4.213 4.350 0.004 0.000 0.190 103 E C 2.232 178.846 176.600 0.024 0.000 0.982 103 E CA 0.675 57.096 56.400 0.035 0.000 0.803 103 E CB -0.317 29.377 29.700 -0.009 0.000 0.755 103 E HN 0.354 nan 8.360 nan 0.000 0.453 104 L N 0.387 121.618 121.223 0.012 0.000 2.046 104 L HA -0.205 4.137 4.340 0.004 0.000 0.208 104 L C 2.458 179.360 176.870 0.054 0.000 1.077 104 L CA 1.064 55.923 54.840 0.031 0.000 0.747 104 L CB -0.299 41.785 42.059 0.040 0.000 0.896 104 L HN 0.173 nan 8.230 nan 0.000 0.432 105 A N -0.397 122.464 122.820 0.069 0.000 1.902 105 A HA -0.186 4.137 4.320 0.004 0.000 0.217 105 A C 2.466 180.071 177.584 0.034 0.000 1.181 105 A CA 1.687 53.762 52.037 0.063 0.000 0.623 105 A CB -0.706 18.347 19.000 0.088 0.000 0.818 105 A HN 0.447 nan 8.150 nan 0.000 0.443 106 A N -0.301 122.540 122.820 0.034 0.000 1.877 106 A HA -0.050 4.273 4.320 0.004 0.000 0.216 106 A C 2.135 179.721 177.584 0.002 0.000 1.186 106 A CA 1.757 53.800 52.037 0.011 0.000 0.620 106 A CB -0.744 18.264 19.000 0.015 0.000 0.822 106 A HN 0.820 nan 8.150 nan 0.000 0.443 107 L N -0.092 121.137 121.223 0.010 0.000 2.043 107 L HA -0.139 4.203 4.340 0.004 0.000 0.212 107 L C 2.581 179.451 176.870 -0.000 0.000 1.075 107 L CA 2.364 57.207 54.840 0.005 0.000 0.752 107 L CB -0.801 41.264 42.059 0.011 0.000 0.891 107 L HN 0.355 nan 8.230 nan 0.000 0.432 108 A N -0.862 121.963 122.820 0.009 0.000 1.873 108 A HA -0.218 4.104 4.320 0.004 0.000 0.215 108 A C 2.210 179.758 177.584 -0.061 0.000 1.186 108 A CA 1.736 53.773 52.037 -0.002 0.000 0.616 108 A CB -0.670 18.348 19.000 0.029 0.000 0.823 108 A HN 0.594 nan 8.150 nan 0.000 0.442 109 E N -0.705 119.457 120.200 -0.062 0.000 2.153 109 E HA -0.188 4.165 4.350 0.004 0.000 0.194 109 E C 2.075 178.615 176.600 -0.099 0.000 0.988 109 E CA 1.040 57.376 56.400 -0.106 0.000 0.811 109 E CB -0.059 29.602 29.700 -0.065 0.000 0.746 109 E HN 0.745 nan 8.360 nan 0.000 0.466 110 E N 1.060 121.225 120.200 -0.058 0.000 2.047 110 E HA -0.199 4.154 4.350 0.004 0.000 0.191 110 E C 1.152 177.721 176.600 -0.051 0.000 0.987 110 E CA 0.923 57.297 56.400 -0.044 0.000 0.799 110 E CB 0.123 29.809 29.700 -0.024 0.000 0.752 110 E HN 0.310 nan 8.360 nan 0.000 0.449 111 E N 0.444 120.614 120.200 -0.050 0.000 2.494 111 E HA -0.029 4.324 4.350 0.004 0.000 0.193 111 E C -0.028 176.527 176.600 -0.074 0.000 1.074 111 E CA -0.021 56.353 56.400 -0.043 0.000 0.867 111 E CB 0.025 29.713 29.700 -0.020 0.000 0.924 111 E HN 0.168 nan 8.360 nan 0.000 0.502 112 K N 1.325 121.635 120.400 -0.149 0.000 3.020 112 K HA -0.178 4.144 4.320 0.004 0.000 0.266 112 K C -0.153 176.286 176.600 -0.268 0.000 1.067 112 K CA 0.686 56.798 56.287 -0.291 0.000 0.780 112 K CB -0.864 31.541 32.500 -0.158 0.000 1.220 112 K HN 0.114 nan 8.250 nan 0.000 0.483 113 D N 0.246 120.555 120.400 -0.152 0.000 2.608 113 D HA 0.034 4.677 4.640 0.004 0.000 0.224 113 D C 0.700 177.006 176.300 0.011 0.000 1.123 113 D CA 0.006 53.996 54.000 -0.017 0.000 1.030 113 D CB -0.183 40.639 40.800 0.037 0.000 1.093 113 D HN 0.219 nan 8.370 nan 0.000 0.497 114 Y N 0.722 121.064 120.300 0.070 0.000 2.193 114 Y HA -0.279 4.274 4.550 0.004 0.000 0.285 114 Y C 2.683 178.641 175.900 0.098 0.000 1.166 114 Y CA 1.211 59.354 58.100 0.072 0.000 1.181 114 Y CB -0.171 38.323 38.460 0.057 0.000 0.976 114 Y HN 0.257 nan 8.280 nan 0.000 0.520 115 S N -0.638 115.230 115.700 0.280 0.000 2.353 115 S HA -0.203 4.269 4.470 0.004 0.000 0.222 115 S C 2.092 176.854 174.600 0.271 0.000 1.035 115 S CA 1.907 60.270 58.200 0.272 0.000 1.025 115 S CB -0.698 62.667 63.200 0.275 0.000 0.902 115 S HN 0.498 nan 8.310 nan 0.000 0.440 116 T N 1.851 116.567 114.554 0.270 0.000 2.746 116 T HA -0.089 4.263 4.350 0.004 0.000 0.267 116 T C 1.922 176.697 174.700 0.126 0.000 1.039 116 T CA 1.431 63.629 62.100 0.163 0.000 1.142 116 T CB -0.268 68.733 68.868 0.221 0.000 0.866 116 T HN 0.166 nan 8.240 nan 0.000 0.444 117 R N 2.074 122.642 120.500 0.114 0.000 2.096 117 R HA 0.005 4.348 4.340 0.004 0.000 0.240 117 R C 2.377 178.730 176.300 0.089 0.000 1.139 117 R CA 1.957 58.107 56.100 0.084 0.000 0.952 117 R CB -1.134 29.196 30.300 0.051 0.000 0.854 117 R HN 0.367 nan 8.270 nan 0.000 0.436 118 A N -0.396 122.500 122.820 0.126 0.000 1.972 118 A HA -0.120 4.203 4.320 0.004 0.000 0.219 118 A C 2.137 179.775 177.584 0.089 0.000 1.169 118 A CA 1.361 53.467 52.037 0.115 0.000 0.635 118 A CB -0.874 18.212 19.000 0.143 0.000 0.810 118 A HN 0.528 nan 8.150 nan 0.000 0.446 119 F N 0.722 120.610 119.950 -0.104 0.000 2.134 119 F HA -0.109 4.421 4.527 0.005 0.000 0.299 119 F C 1.589 177.344 175.800 -0.076 0.000 1.097 119 F CA 1.665 59.528 58.000 -0.228 0.000 1.264 119 F CB -0.328 38.196 39.000 -0.794 0.000 1.001 119 F HN 0.121 nan 8.300 nan 0.000 0.479 120 L N 0.220 121.270 121.223 -0.290 0.000 2.478 120 L HA -0.070 4.273 4.340 0.004 0.000 0.223 120 L C 2.326 179.155 176.870 -0.069 0.000 1.140 120 L CA 0.441 55.129 54.840 -0.253 0.000 0.842 120 L CB -0.734 41.299 42.059 -0.042 0.000 0.953 120 L HN 0.105 nan 8.230 nan 0.000 0.452 121 E N -0.164 120.014 120.200 -0.037 0.000 2.085 121 E HA -0.288 4.064 4.350 0.004 0.000 0.194 121 E C 1.843 178.420 176.600 -0.040 0.000 0.994 121 E CA 1.612 58.005 56.400 -0.011 0.000 0.801 121 E CB -0.240 29.465 29.700 0.008 0.000 0.743 121 E HN 0.620 nan 8.360 nan 0.000 0.453 122 W N 0.342 121.485 121.300 -0.261 0.000 2.338 122 W HA -0.219 4.444 4.660 0.005 0.000 0.304 122 W C 1.909 178.162 176.519 -0.443 0.000 1.212 122 W CA 1.449 58.575 57.345 -0.365 0.000 1.264 122 W CB -0.389 28.786 29.460 -0.475 0.000 1.142 122 W HN -0.023 nan 8.180 nan 0.000 0.512 123 F N -0.183 119.727 119.950 -0.066 0.000 2.259 123 F HA -0.095 4.434 4.527 0.004 0.000 0.298 123 F C 2.176 177.851 175.800 -0.209 0.000 1.088 123 F CA 1.302 59.211 58.000 -0.152 0.000 1.358 123 F CB -0.829 38.120 39.000 -0.085 0.000 1.040 123 F HN -0.205 nan 8.300 nan 0.000 0.505 124 I N 0.189 120.769 120.570 0.016 0.000 2.127 124 I HA -0.368 3.805 4.170 0.004 0.000 0.241 124 I C 2.139 178.205 176.117 -0.085 0.000 1.075 124 I CA 1.373 62.687 61.300 0.022 0.000 1.334 124 I CB -0.486 37.557 38.000 0.073 0.000 1.040 124 I HN 0.137 nan 8.210 nan 0.000 0.405 125 N N 0.354 118.929 118.700 -0.208 0.000 2.188 125 N HA -0.219 4.523 4.740 0.004 0.000 0.184 125 N C 1.826 177.114 175.510 -0.370 0.000 1.018 125 N CA 1.225 54.113 53.050 -0.271 0.000 0.858 125 N CB -0.333 37.969 38.487 -0.308 0.000 0.989 125 N HN 0.354 nan 8.380 nan 0.000 0.426 126 E N 1.250 121.074 120.200 -0.627 0.000 2.110 126 E HA -0.135 4.217 4.350 0.004 0.000 0.193 126 E C 1.690 178.136 176.600 -0.258 0.000 0.988 126 E CA 1.183 57.207 56.400 -0.627 0.000 0.804 126 E CB -0.025 28.999 29.700 -1.127 0.000 0.745 126 E HN 0.181 nan 8.360 nan 0.000 0.458 127 Q N -0.156 119.548 119.800 -0.161 0.000 2.172 127 Q HA -0.049 4.294 4.340 0.004 0.000 0.200 127 Q C 2.336 178.333 176.000 -0.005 0.000 0.964 127 Q CA 1.067 56.846 55.803 -0.039 0.000 0.855 127 Q CB -0.314 28.396 28.738 -0.046 0.000 0.918 127 Q HN 0.282 nan 8.270 nan 0.000 0.444 128 V N 1.805 121.705 119.914 -0.023 0.000 2.252 128 V HA -0.264 3.859 4.120 0.004 0.000 0.249 128 V C 2.466 178.571 176.094 0.018 0.000 1.056 128 V CA 2.183 64.489 62.300 0.010 0.000 1.022 128 V CB -0.546 31.270 31.823 -0.012 0.000 0.641 128 V HN 0.424 nan 8.190 nan 0.000 0.445 129 E N -0.127 120.057 120.200 -0.027 0.000 2.051 129 E HA -0.241 4.111 4.350 0.004 0.000 0.192 129 E C 2.233 178.868 176.600 0.057 0.000 0.991 129 E CA 1.448 57.844 56.400 -0.006 0.000 0.799 129 E CB -0.091 29.571 29.700 -0.063 0.000 0.748 129 E HN 0.616 nan 8.360 nan 0.000 0.449 130 E N 0.720 120.962 120.200 0.070 0.000 2.058 130 E HA -0.192 4.160 4.350 0.004 0.000 0.194 130 E C 2.097 178.820 176.600 0.204 0.000 0.997 130 E CA 1.026 57.513 56.400 0.145 0.000 0.801 130 E CB -0.231 29.573 29.700 0.173 0.000 0.746 130 E HN 0.436 nan 8.360 nan 0.000 0.450 131 E N 0.580 120.895 120.200 0.193 0.000 2.051 131 E HA -0.154 4.198 4.350 0.004 0.000 0.192 131 E C 2.066 178.842 176.600 0.293 0.000 0.991 131 E CA 1.015 57.592 56.400 0.294 0.000 0.799 131 E CB -0.114 29.729 29.700 0.238 0.000 0.748 131 E HN 0.203 nan 8.360 nan 0.000 0.449 132 A N 1.228 124.156 122.820 0.180 0.000 1.908 132 A HA -0.232 4.091 4.320 0.004 0.000 0.218 132 A C 2.305 179.950 177.584 0.101 0.000 1.181 132 A CA 2.113 54.220 52.037 0.116 0.000 0.627 132 A CB -0.736 18.307 19.000 0.072 0.000 0.818 132 A HN 0.349 nan 8.150 nan 0.000 0.445 133 S N -0.684 115.099 115.700 0.137 0.000 2.423 133 S HA -0.073 4.399 4.470 0.004 0.000 0.231 133 S C 1.693 176.415 174.600 0.203 0.000 1.014 133 S CA 1.405 59.705 58.200 0.167 0.000 0.965 133 S CB -0.559 62.773 63.200 0.220 0.000 0.785 133 S HN 0.241 nan 8.310 nan 0.000 0.495 134 V N 1.550 121.615 119.914 0.252 0.000 2.488 134 V HA 0.034 4.157 4.120 0.004 0.000 0.246 134 V C 2.681 178.826 176.094 0.085 0.000 1.046 134 V CA 1.842 64.312 62.300 0.284 0.000 1.053 134 V CB -0.655 31.416 31.823 0.414 0.000 0.679 134 V HN 0.481 nan 8.190 nan 0.000 0.458 135 K N 0.691 121.058 120.400 -0.055 0.000 2.097 135 K HA -0.152 4.171 4.320 0.004 0.000 0.205 135 K C 2.120 178.622 176.600 -0.164 0.000 1.050 135 K CA 1.451 57.572 56.287 -0.276 0.000 0.938 135 K CB -0.202 32.112 32.500 -0.310 0.000 0.718 135 K HN 0.297 nan 8.250 nan 0.000 0.442 136 K N 0.102 120.443 120.400 -0.098 0.000 2.044 136 K HA -0.157 4.165 4.320 0.004 0.000 0.210 136 K C 2.016 178.502 176.600 -0.190 0.000 1.049 136 K CA 2.027 58.242 56.287 -0.120 0.000 0.927 136 K CB -0.212 32.236 32.500 -0.086 0.000 0.713 136 K HN 0.196 nan 8.250 nan 0.000 0.443 137 I N 0.809 121.233 120.570 -0.243 0.000 2.353 137 I HA -0.231 3.941 4.170 0.004 0.000 0.248 137 I C 2.341 178.182 176.117 -0.459 0.000 1.119 137 I CA 0.583 61.606 61.300 -0.462 0.000 1.417 137 I CB -0.086 37.444 38.000 -0.782 0.000 1.078 137 I HN 0.177 nan 8.210 nan 0.000 0.421 138 L N 0.597 121.645 121.223 -0.292 0.000 2.042 138 L HA -0.263 4.080 4.340 0.004 0.000 0.210 138 L C 1.977 178.772 176.870 -0.126 0.000 1.076 138 L CA 1.780 56.523 54.840 -0.161 0.000 0.749 138 L CB -0.316 41.695 42.059 -0.080 0.000 0.893 138 L HN 0.252 nan 8.230 nan 0.000 0.432 139 D N -0.182 120.138 120.400 -0.134 0.000 2.149 139 D HA -0.153 4.489 4.640 0.004 0.000 0.201 139 D C 2.159 178.431 176.300 -0.045 0.000 0.972 139 D CA 0.942 54.896 54.000 -0.076 0.000 0.835 139 D CB 0.049 40.796 40.800 -0.089 0.000 0.966 139 D HN 0.300 nan 8.370 nan 0.000 0.476 140 K N 0.284 120.616 120.400 -0.114 0.000 2.074 140 K HA -0.115 4.207 4.320 0.004 0.000 0.209 140 K C 2.224 178.840 176.600 0.027 0.000 1.048 140 K CA 0.752 56.988 56.287 -0.085 0.000 0.926 140 K CB -0.161 32.231 32.500 -0.180 0.000 0.713 140 K HN 0.134 nan 8.250 nan 0.000 0.444 141 L N 0.824 122.017 121.223 -0.050 0.000 2.093 141 L HA -0.198 4.145 4.340 0.004 0.000 0.208 141 L C 2.275 179.171 176.870 0.044 0.000 1.085 141 L CA 1.292 56.128 54.840 -0.008 0.000 0.755 141 L CB -0.234 41.787 42.059 -0.064 0.000 0.904 141 L HN 0.127 nan 8.230 nan 0.000 0.435 142 K N -0.304 120.125 120.400 0.049 0.000 2.002 142 K HA -0.220 4.103 4.320 0.004 0.000 0.209 142 K C 2.035 178.690 176.600 0.092 0.000 1.048 142 K CA 1.747 58.071 56.287 0.061 0.000 0.930 142 K CB -0.366 32.166 32.500 0.054 0.000 0.714 142 K HN 0.130 nan 8.250 nan 0.000 0.438 143 F N 1.163 121.094 119.950 -0.032 0.000 2.307 143 F HA -0.164 4.364 4.527 0.001 0.000 0.301 143 F C 1.396 177.185 175.800 -0.018 0.000 1.076 143 F CA 1.019 59.003 58.000 -0.026 0.000 1.383 143 F CB 0.067 39.046 39.000 -0.036 0.000 1.055 143 F HN -0.069 nan 8.300 nan 0.000 0.526 144 A N 0.005 122.875 122.820 0.084 0.000 2.462 144 A HA 0.154 4.476 4.320 0.004 0.000 0.261 144 A C 1.721 179.285 177.584 -0.033 0.000 1.323 144 A CA -0.222 51.820 52.037 0.009 0.000 0.913 144 A CB -0.604 18.460 19.000 0.106 0.000 1.028 144 A HN 0.411 nan 8.150 nan 0.000 0.511 145 K N 0.537 120.901 120.400 -0.059 0.000 1.987 145 K HA -0.213 4.110 4.320 0.004 0.000 0.232 145 K C -0.080 176.505 176.600 -0.024 0.000 1.034 145 K CA 2.109 58.375 56.287 -0.035 0.000 1.013 145 K CB -0.120 32.350 32.500 -0.051 0.000 0.736 145 K HN 0.400 nan 8.250 nan 0.000 0.446 146 D N -0.212 120.163 120.400 -0.042 0.000 3.035 146 D HA 0.076 4.718 4.640 0.004 0.000 0.290 146 D C -0.863 175.420 176.300 -0.028 0.000 1.360 146 D CA 0.189 54.173 54.000 -0.027 0.000 0.862 146 D CB 0.913 41.697 40.800 -0.028 0.000 1.078 146 D HN -0.010 nan 8.370 nan 0.000 0.487 147 S N 1.229 116.917 115.700 -0.019 0.000 2.279 147 S HA 0.273 4.745 4.470 0.004 0.000 0.176 147 S C -1.759 172.856 174.600 0.025 0.000 1.554 147 S CA -1.355 56.839 58.200 -0.010 0.000 1.242 147 S CB 1.121 64.302 63.200 -0.032 0.000 1.163 147 S HN -0.166 nan 8.310 nan 0.000 0.449 148 P HA -0.247 nan 4.420 nan 0.000 0.220 148 P C 1.244 178.598 177.300 0.090 0.000 1.155 148 P CA 1.506 64.643 63.100 0.062 0.000 0.880 148 P CB 0.138 31.858 31.700 0.033 0.000 0.790 149 Q N -0.433 119.388 119.800 0.035 0.000 2.029 149 Q HA -0.183 4.159 4.340 0.004 0.000 0.209 149 Q C 2.368 178.441 176.000 0.120 0.000 0.999 149 Q CA 1.709 57.529 55.803 0.028 0.000 0.857 149 Q CB -1.196 27.536 28.738 -0.010 0.000 0.926 149 Q HN 0.295 nan 8.270 nan 0.000 0.415 150 I N -0.449 120.181 120.570 0.101 0.000 2.202 150 I HA -0.248 3.925 4.170 0.004 0.000 0.242 150 I C 2.108 178.321 176.117 0.160 0.000 1.091 150 I CA 0.549 61.928 61.300 0.132 0.000 1.368 150 I CB -0.309 37.765 38.000 0.123 0.000 1.058 150 I HN 0.194 nan 8.210 nan 0.000 0.410 151 L N 0.575 121.891 121.223 0.154 0.000 2.034 151 L HA -0.317 4.026 4.340 0.004 0.000 0.217 151 L C 2.350 179.366 176.870 0.244 0.000 1.077 151 L CA 2.054 57.006 54.840 0.186 0.000 0.769 151 L CB -0.807 41.336 42.059 0.139 0.000 0.890 151 L HN 0.192 nan 8.230 nan 0.000 0.435 152 F N -0.732 119.266 119.950 0.079 0.000 2.069 152 F HA -0.293 4.236 4.527 0.003 0.000 0.298 152 F C 2.337 178.163 175.800 0.042 0.000 1.113 152 F CA 2.177 60.216 58.000 0.065 0.000 1.214 152 F CB -0.167 38.857 39.000 0.040 0.000 0.978 152 F HN 0.068 nan 8.300 nan 0.000 0.474 153 M N -0.298 119.472 119.600 0.284 0.000 2.086 153 M HA -0.243 4.240 4.480 0.004 0.000 0.261 153 M C 2.355 178.649 176.300 -0.011 0.000 1.067 153 M CA 1.538 56.919 55.300 0.136 0.000 1.116 153 M CB -0.699 31.984 32.600 0.138 0.000 1.348 153 M HN 0.302 nan 8.290 nan 0.000 0.407 154 L N 0.364 121.587 121.223 -0.000 0.000 1.989 154 L HA -0.306 4.036 4.340 0.004 0.000 0.211 154 L C 2.046 178.729 176.870 -0.312 0.000 1.071 154 L CA 2.243 57.011 54.840 -0.119 0.000 0.749 154 L CB -0.564 41.488 42.059 -0.010 0.000 0.890 154 L HN 0.370 nan 8.230 nan 0.000 0.431 155 D N -0.283 120.000 120.400 -0.195 0.000 2.133 155 D HA -0.324 4.318 4.640 0.004 0.000 0.192 155 D C 2.219 178.311 176.300 -0.348 0.000 1.001 155 D CA 1.974 55.773 54.000 -0.336 0.000 0.844 155 D CB -0.010 40.775 40.800 -0.026 0.000 0.944 155 D HN 0.149 nan 8.370 nan 0.000 0.447 156 K N -0.023 120.211 120.400 -0.277 0.000 2.057 156 K HA -0.171 4.151 4.320 0.004 0.000 0.206 156 K C 2.141 178.636 176.600 -0.176 0.000 1.050 156 K CA 1.229 57.382 56.287 -0.223 0.000 0.935 156 K CB -0.031 32.351 32.500 -0.196 0.000 0.715 156 K HN 0.215 nan 8.250 nan 0.000 0.439 157 E N 0.636 120.728 120.200 -0.180 0.000 2.049 157 E HA -0.218 4.134 4.350 0.004 0.000 0.198 157 E C 1.980 178.478 176.600 -0.170 0.000 1.007 157 E CA 1.589 57.894 56.400 -0.158 0.000 0.809 157 E CB -0.090 29.506 29.700 -0.172 0.000 0.749 157 E HN 0.304 nan 8.360 nan 0.000 0.450 158 L N 0.914 121.965 121.223 -0.287 0.000 2.201 158 L HA -0.138 4.204 4.340 0.004 0.000 0.212 158 L C 2.534 179.356 176.870 -0.081 0.000 1.105 158 L CA 1.005 55.698 54.840 -0.244 0.000 0.775 158 L CB -0.520 41.162 42.059 -0.628 0.000 0.913 158 L HN 0.213 nan 8.230 nan 0.000 0.440 159 S N 0.045 115.671 115.700 -0.123 0.000 2.500 159 S HA -0.146 4.326 4.470 0.004 0.000 0.239 159 S C 2.086 176.670 174.600 -0.026 0.000 0.989 159 S CA 0.770 58.936 58.200 -0.058 0.000 0.951 159 S CB -0.274 62.880 63.200 -0.076 0.000 0.759 159 S HN 0.375 nan 8.310 nan 0.000 0.523 160 A N 2.065 124.869 122.820 -0.027 0.000 1.933 160 A HA 0.026 4.349 4.320 0.004 0.000 0.218 160 A C 1.673 179.254 177.584 -0.006 0.000 1.175 160 A CA 0.776 52.803 52.037 -0.016 0.000 0.628 160 A CB -0.556 18.433 19.000 -0.019 0.000 0.814 160 A HN 0.555 nan 8.150 nan 0.000 0.444 161 R N 0.740 121.254 120.500 0.022 0.000 2.387 161 R HA 0.371 4.713 4.340 0.004 0.000 0.321 161 R C -0.422 175.847 176.300 -0.052 0.000 1.174 161 R CA 0.261 56.345 56.100 -0.028 0.000 1.002 161 R CB -0.252 30.012 30.300 -0.060 0.000 1.028 161 R HN 0.371 nan 8.270 nan 0.000 0.482 162 A N 6.278 129.065 122.820 -0.055 0.000 2.312 162 A HA 0.545 4.868 4.320 0.004 0.000 0.326 162 A C -2.252 175.292 177.584 -0.067 0.000 1.172 162 A CA -1.761 50.249 52.037 -0.045 0.000 0.821 162 A CB 0.758 19.742 19.000 -0.027 0.000 1.166 162 A HN 0.602 nan 8.150 nan 0.000 0.493 163 P HA 0.229 nan 4.420 nan 0.000 0.275 163 P C -0.285 176.986 177.300 -0.050 0.000 1.227 163 P CA -0.115 62.947 63.100 -0.064 0.000 0.781 163 P CB 0.953 32.628 31.700 -0.041 0.000 0.906 164 K N 1.369 121.735 120.400 -0.057 0.000 2.459 164 K HA 0.078 4.400 4.320 0.004 0.000 0.193 164 K C 1.597 178.174 176.600 -0.037 0.000 1.030 164 K CA 0.306 56.566 56.287 -0.044 0.000 1.026 164 K CB -0.096 32.376 32.500 -0.046 0.000 0.809 164 K HN 0.325 nan 8.250 nan 0.000 0.504 165 L N 0.783 121.982 121.223 -0.041 0.000 2.286 165 L HA 0.110 4.453 4.340 0.004 0.000 0.203 165 L C -1.630 175.224 176.870 -0.026 0.000 1.068 165 L CA -0.087 54.730 54.840 -0.038 0.000 0.811 165 L CB -0.072 41.956 42.059 -0.053 0.000 0.989 165 L HN -0.091 nan 8.230 nan 0.000 0.467 166 P HA 0.192 nan 4.420 nan 0.000 0.250 166 P C -0.272 177.024 177.300 -0.006 0.000 1.198 166 P CA 0.958 64.055 63.100 -0.006 0.000 1.118 166 P CB -0.439 31.265 31.700 0.006 0.000 1.208 167 G N 0.000 108.796 108.800 -0.007 0.000 5.446 167 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 167 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925