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_S 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 L N 3.465 124.660 121.223 -0.047 0.000 2.295 2 L HA 0.646 4.986 4.340 -0.001 0.000 0.285 2 L C 0.565 177.421 176.870 -0.023 0.000 1.035 2 L CA -0.852 53.968 54.840 -0.034 0.000 0.806 2 L CB 1.775 43.795 42.059 -0.066 0.000 1.214 2 L HN 0.446 nan 8.230 nan 0.000 0.426 3 S N 1.094 116.789 115.700 -0.007 0.000 2.584 3 S HA 0.021 4.491 4.470 -0.001 0.000 0.270 3 S C 0.899 175.490 174.600 -0.014 0.000 1.346 3 S CA -0.400 57.796 58.200 -0.007 0.000 1.018 3 S CB 1.466 64.666 63.200 -0.000 0.000 0.899 3 S HN 0.668 nan 8.310 nan 0.000 0.542 4 E N 1.514 121.705 120.200 -0.015 0.000 2.110 4 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 4 E C 2.308 178.899 176.600 -0.016 0.000 0.988 4 E CA 1.896 58.285 56.400 -0.019 0.000 0.804 4 E CB -0.230 29.460 29.700 -0.016 0.000 0.745 4 E HN 0.858 nan 8.360 nan 0.000 0.458 5 R N -0.692 119.802 120.500 -0.010 0.000 2.153 5 R HA -0.003 4.336 4.340 -0.001 0.000 0.218 5 R C 2.124 178.423 176.300 -0.002 0.000 1.072 5 R CA 1.298 57.394 56.100 -0.007 0.000 0.990 5 R CB -0.413 29.885 30.300 -0.005 0.000 0.889 5 R HN 0.138 nan 8.270 nan 0.000 0.452 6 M N 1.308 120.910 119.600 0.003 0.000 2.099 6 M HA 0.000 4.480 4.480 -0.001 0.000 0.262 6 M C 1.912 178.222 176.300 0.018 0.000 1.067 6 M CA 1.292 56.603 55.300 0.019 0.000 1.124 6 M CB -0.364 32.255 32.600 0.031 0.000 1.353 6 M HN 0.293 nan 8.290 nan 0.000 0.410 7 L N 0.399 121.618 121.223 -0.006 0.000 2.042 7 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 7 L C 2.268 179.121 176.870 -0.029 0.000 1.076 7 L CA 2.127 56.950 54.840 -0.029 0.000 0.749 7 L CB -1.016 41.008 42.059 -0.058 0.000 0.893 7 L HN 0.478 nan 8.230 nan 0.000 0.432 8 K N -0.746 119.639 120.400 -0.025 0.000 2.103 8 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 8 K C 1.957 178.541 176.600 -0.026 0.000 1.048 8 K CA 1.355 57.626 56.287 -0.026 0.000 0.930 8 K CB -0.236 32.251 32.500 -0.021 0.000 0.716 8 K HN 0.482 nan 8.250 nan 0.000 0.444 9 A N 0.994 123.806 122.820 -0.014 0.000 1.969 9 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 9 A C 2.051 179.620 177.584 -0.027 0.000 1.169 9 A CA 1.043 53.070 52.037 -0.018 0.000 0.635 9 A CB -0.398 18.602 19.000 0.001 0.000 0.810 9 A HN 0.291 nan 8.150 nan 0.000 0.445 10 L N -0.552 120.682 121.223 0.019 0.000 2.023 10 L HA -0.160 4.180 4.340 -0.001 0.000 0.205 10 L C 2.404 179.250 176.870 -0.040 0.000 1.073 10 L CA 1.091 55.976 54.840 0.075 0.000 0.745 10 L CB -0.650 41.507 42.059 0.163 0.000 0.900 10 L HN 0.351 nan 8.230 nan 0.000 0.435 11 N N 0.233 118.909 118.700 -0.041 0.000 2.094 11 N HA -0.226 4.513 4.740 -0.001 0.000 0.191 11 N C 1.435 176.894 175.510 -0.086 0.000 1.023 11 N CA 1.696 54.710 53.050 -0.059 0.000 0.857 11 N CB -0.367 38.089 38.487 -0.052 0.000 1.013 11 N HN 0.311 nan 8.380 nan 0.000 0.426 12 D N 0.334 120.682 120.400 -0.087 0.000 2.178 12 D HA -0.133 4.507 4.640 -0.001 0.000 0.201 12 D C 1.972 178.176 176.300 -0.160 0.000 0.980 12 D CA 0.805 54.752 54.000 -0.089 0.000 0.842 12 D CB -0.135 40.626 40.800 -0.065 0.000 0.948 12 D HN 0.266 nan 8.370 nan 0.000 0.472 13 Q N 0.584 120.208 119.800 -0.293 0.000 2.123 13 Q HA -0.008 4.332 4.340 -0.001 0.000 0.199 13 Q C 2.154 177.803 176.000 -0.586 0.000 0.966 13 Q CA 0.606 56.099 55.803 -0.517 0.000 0.845 13 Q CB -0.468 27.770 28.738 -0.834 0.000 0.907 13 Q HN 0.315 nan 8.270 nan 0.000 0.439 14 L N 0.298 121.210 121.223 -0.519 0.000 2.021 14 L HA -0.281 4.059 4.340 -0.001 0.000 0.215 14 L C 1.777 178.608 176.870 -0.064 0.000 1.074 14 L CA 1.845 56.553 54.840 -0.220 0.000 0.760 14 L CB -0.357 41.689 42.059 -0.021 0.000 0.889 14 L HN 0.388 nan 8.230 nan 0.000 0.433 15 N N -0.698 117.972 118.700 -0.050 0.000 2.270 15 N HA -0.152 4.587 4.740 -0.001 0.000 0.181 15 N C 1.803 177.365 175.510 0.087 0.000 1.016 15 N CA 0.897 53.965 53.050 0.030 0.000 0.870 15 N CB -0.041 38.461 38.487 0.025 0.000 0.979 15 N HN 0.424 nan 8.380 nan 0.000 0.431 16 R N 1.139 121.664 120.500 0.042 0.000 2.096 16 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 16 R C 1.803 178.228 176.300 0.208 0.000 1.127 16 R CA 0.856 57.040 56.100 0.140 0.000 0.968 16 R CB -0.008 30.306 30.300 0.025 0.000 0.861 16 R HN 0.251 nan 8.270 nan 0.000 0.440 17 E N 0.955 121.221 120.200 0.110 0.000 2.051 17 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 17 E C 2.196 178.929 176.600 0.221 0.000 0.991 17 E CA 1.026 57.550 56.400 0.207 0.000 0.799 17 E CB -0.261 29.576 29.700 0.228 0.000 0.748 17 E HN 0.332 nan 8.360 nan 0.000 0.449 18 L N 0.031 121.358 121.223 0.174 0.000 2.012 18 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 18 L C 2.655 179.639 176.870 0.190 0.000 1.073 18 L CA 1.568 56.498 54.840 0.150 0.000 0.748 18 L CB -0.683 41.438 42.059 0.103 0.000 0.891 18 L HN 0.130 nan 8.230 nan 0.000 0.431 19 Y N 0.533 120.919 120.300 0.144 0.000 2.207 19 Y HA -0.288 4.261 4.550 -0.001 0.000 0.287 19 Y C 2.780 178.773 175.900 0.156 0.000 1.156 19 Y CA 1.702 59.910 58.100 0.180 0.000 1.182 19 Y CB -0.224 38.340 38.460 0.174 0.000 0.979 19 Y HN 0.068 nan 8.280 nan 0.000 0.521 20 S N 0.417 116.233 115.700 0.194 0.000 2.359 20 S HA -0.319 4.150 4.470 -0.001 0.000 0.223 20 S C 2.303 176.848 174.600 -0.092 0.000 1.039 20 S CA 1.493 59.710 58.200 0.028 0.000 1.042 20 S CB -1.045 62.357 63.200 0.336 0.000 0.915 20 S HN 0.692 nan 8.310 nan 0.000 0.439 21 A N 0.653 123.541 122.820 0.114 0.000 1.892 21 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 21 A C 2.007 179.697 177.584 0.177 0.000 1.188 21 A CA 1.953 54.090 52.037 0.167 0.000 0.631 21 A CB -1.126 17.948 19.000 0.124 0.000 0.822 21 A HN 0.547 nan 8.150 nan 0.000 0.447 22 Y N -0.199 120.060 120.300 -0.070 0.000 2.128 22 Y HA -0.182 4.367 4.550 -0.001 0.000 0.284 22 Y C 2.205 177.996 175.900 -0.181 0.000 1.154 22 Y CA 1.487 59.551 58.100 -0.059 0.000 1.149 22 Y CB -0.759 37.643 38.460 -0.096 0.000 0.976 22 Y HN 0.287 nan 8.280 nan 0.000 0.505 23 L N -0.769 120.146 121.223 -0.514 0.000 2.042 23 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 23 L C 1.931 178.589 176.870 -0.354 0.000 1.076 23 L CA 1.921 56.380 54.840 -0.636 0.000 0.749 23 L CB -1.183 40.274 42.059 -1.003 0.000 0.893 23 L HN 0.185 nan 8.230 nan 0.000 0.432 24 Y N -1.895 118.366 120.300 -0.064 0.000 2.373 24 Y HA -0.162 4.388 4.550 -0.001 0.000 0.293 24 Y C 2.287 178.285 175.900 0.164 0.000 1.129 24 Y CA 0.951 59.073 58.100 0.036 0.000 1.226 24 Y CB -0.850 37.651 38.460 0.068 0.000 1.000 24 Y HN 0.231 nan 8.280 nan 0.000 0.549 25 F N 0.514 120.524 119.950 0.101 0.000 2.146 25 F HA -0.121 4.406 4.527 -0.001 0.000 0.298 25 F C 2.311 178.133 175.800 0.037 0.000 1.096 25 F CA 0.827 58.881 58.000 0.090 0.000 1.275 25 F CB -0.925 38.149 39.000 0.123 0.000 1.008 25 F HN -0.013 nan 8.300 nan 0.000 0.480 26 A N 0.307 123.067 122.820 -0.098 0.000 1.908 26 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 26 A C 2.373 180.012 177.584 0.090 0.000 1.181 26 A CA 2.084 54.044 52.037 -0.130 0.000 0.627 26 A CB -0.855 18.071 19.000 -0.124 0.000 0.818 26 A HN 0.465 nan 8.150 nan 0.000 0.445 27 M N -0.741 118.924 119.600 0.109 0.000 2.159 27 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 27 M C 2.462 178.923 176.300 0.267 0.000 1.063 27 M CA 1.257 56.597 55.300 0.066 0.000 1.110 27 M CB -0.348 32.210 32.600 -0.071 0.000 1.374 27 M HN 0.501 nan 8.290 nan 0.000 0.411 28 A N 0.208 123.206 122.820 0.297 0.000 1.972 28 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 28 A C 2.291 180.002 177.584 0.211 0.000 1.169 28 A CA 1.869 54.111 52.037 0.341 0.000 0.635 28 A CB -0.723 18.501 19.000 0.373 0.000 0.810 28 A HN 0.512 nan 8.150 nan 0.000 0.446 29 A N -1.567 121.291 122.820 0.062 0.000 1.930 29 A HA 0.051 4.370 4.320 -0.001 0.000 0.215 29 A C 2.075 179.701 177.584 0.071 0.000 1.176 29 A CA 1.376 53.407 52.037 -0.010 0.000 0.632 29 A CB -0.717 18.189 19.000 -0.157 0.000 0.819 29 A HN 0.713 nan 8.150 nan 0.000 0.445 30 Y N -0.240 120.054 120.300 -0.009 0.000 2.114 30 Y HA -0.221 4.328 4.550 -0.001 0.000 0.284 30 Y C 1.843 177.701 175.900 -0.069 0.000 1.143 30 Y CA 1.854 59.923 58.100 -0.052 0.000 1.135 30 Y CB -0.617 37.830 38.460 -0.021 0.000 0.980 30 Y HN 0.243 nan 8.280 nan 0.000 0.499 31 F N 0.735 120.616 119.950 -0.115 0.000 2.186 31 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 31 F C 2.502 178.235 175.800 -0.111 0.000 1.090 31 F CA 1.773 59.651 58.000 -0.203 0.000 1.307 31 F CB -0.913 38.109 39.000 0.036 0.000 1.019 31 F HN 0.111 nan 8.300 nan 0.000 0.489 32 E N 0.383 120.679 120.200 0.160 0.000 2.118 32 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 32 E C 1.812 178.432 176.600 0.033 0.000 0.992 32 E CA 1.605 58.068 56.400 0.104 0.000 0.804 32 E CB -0.288 29.470 29.700 0.095 0.000 0.741 32 E HN 0.322 nan 8.360 nan 0.000 0.458 33 D N -0.896 119.492 120.400 -0.019 0.000 2.084 33 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 33 D C 1.502 177.767 176.300 -0.058 0.000 0.990 33 D CA 0.792 54.768 54.000 -0.040 0.000 0.826 33 D CB -0.135 40.634 40.800 -0.052 0.000 0.971 33 D HN 0.151 nan 8.370 nan 0.000 0.453 34 L N 0.074 121.217 121.223 -0.133 0.000 2.556 34 L HA 0.061 4.400 4.340 -0.001 0.000 0.230 34 L C 1.990 178.850 176.870 -0.016 0.000 1.163 34 L CA 1.733 56.510 54.840 -0.106 0.000 0.819 34 L CB -1.149 40.790 42.059 -0.199 0.000 0.939 34 L HN 0.435 nan 8.230 nan 0.000 0.452 35 G N -1.058 107.751 108.800 0.014 0.000 2.148 35 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.254 35 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.254 35 G C 0.452 175.393 174.900 0.069 0.000 0.981 35 G CA 0.229 45.355 45.100 0.044 0.000 0.670 35 G HN 0.329 nan 8.290 nan 0.000 0.528 36 L N 0.843 122.122 121.223 0.094 0.000 2.422 36 L HA 0.321 4.661 4.340 -0.001 0.000 0.256 36 L C 1.648 178.618 176.870 0.166 0.000 1.202 36 L CA -0.408 54.519 54.840 0.145 0.000 1.119 36 L CB 0.357 42.500 42.059 0.139 0.000 1.383 36 L HN 0.252 nan 8.230 nan 0.000 0.411 37 E N 1.605 121.868 120.200 0.104 0.000 2.153 37 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 37 E C 1.994 178.643 176.600 0.082 0.000 0.988 37 E CA 1.182 57.636 56.400 0.091 0.000 0.811 37 E CB 0.200 29.930 29.700 0.050 0.000 0.746 37 E HN 0.858 nan 8.360 nan 0.000 0.466 38 G N 0.550 109.374 108.800 0.040 0.000 2.414 38 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.215 38 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.215 38 G C 1.239 176.111 174.900 -0.046 0.000 1.188 38 G CA 0.408 45.482 45.100 -0.043 0.000 0.783 38 G HN 0.144 nan 8.290 nan 0.000 0.537 39 F N 1.849 121.699 119.950 -0.167 0.000 2.134 39 F HA 0.005 4.532 4.527 -0.001 0.000 0.299 39 F C 3.094 178.848 175.800 -0.076 0.000 1.097 39 F CA 1.049 58.854 58.000 -0.325 0.000 1.264 39 F CB -0.371 38.009 39.000 -1.033 0.000 1.001 39 F HN 0.238 nan 8.300 nan 0.000 0.479 40 A N 0.271 123.233 122.820 0.238 0.000 1.908 40 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 40 A C 2.052 179.783 177.584 0.245 0.000 1.181 40 A CA 2.153 54.368 52.037 0.297 0.000 0.627 40 A CB -0.798 18.350 19.000 0.248 0.000 0.818 40 A HN 0.361 nan 8.150 nan 0.000 0.445 41 N N -1.649 117.157 118.700 0.176 0.000 2.188 41 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 41 N C 1.328 176.916 175.510 0.130 0.000 1.018 41 N CA 1.254 54.380 53.050 0.127 0.000 0.858 41 N CB -0.556 37.974 38.487 0.070 0.000 0.989 41 N HN 0.758 nan 8.380 nan 0.000 0.426 42 W N 1.415 122.702 121.300 -0.021 0.000 2.335 42 W HA -0.106 4.554 4.660 -0.000 0.000 0.311 42 W C 2.071 178.583 176.519 -0.013 0.000 1.213 42 W CA 1.373 58.693 57.345 -0.042 0.000 1.274 42 W CB -0.074 29.338 29.460 -0.080 0.000 1.148 42 W HN -0.043 nan 8.180 nan 0.000 0.498 43 M N 0.418 120.270 119.600 0.420 0.000 2.159 43 M HA -0.190 4.290 4.480 -0.001 0.000 0.263 43 M C 1.838 178.234 176.300 0.159 0.000 1.063 43 M CA 1.756 57.246 55.300 0.317 0.000 1.110 43 M CB -1.404 31.460 32.600 0.440 0.000 1.374 43 M HN 0.062 nan 8.290 nan 0.000 0.411 44 K N 0.228 120.728 120.400 0.167 0.000 2.032 44 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 44 K C 2.070 178.647 176.600 -0.038 0.000 1.048 44 K CA 1.679 58.031 56.287 0.107 0.000 0.927 44 K CB -0.329 32.242 32.500 0.117 0.000 0.712 44 K HN 0.307 nan 8.250 nan 0.000 0.441 45 A N 0.989 123.733 122.820 -0.127 0.000 1.972 45 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 45 A C 2.110 179.510 177.584 -0.306 0.000 1.169 45 A CA 1.596 53.496 52.037 -0.227 0.000 0.635 45 A CB -0.392 18.426 19.000 -0.304 0.000 0.810 45 A HN 0.239 nan 8.150 nan 0.000 0.446 46 Q N -0.380 119.179 119.800 -0.402 0.000 2.137 46 Q HA 0.120 4.460 4.340 -0.001 0.000 0.198 46 Q C 2.037 177.942 176.000 -0.158 0.000 0.960 46 Q CA 1.677 57.215 55.803 -0.442 0.000 0.847 46 Q CB -0.567 27.727 28.738 -0.741 0.000 0.915 46 Q HN 0.540 nan 8.270 nan 0.000 0.448 47 A N 0.375 123.194 122.820 -0.002 0.000 1.933 47 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 47 A C 1.939 179.523 177.584 -0.000 0.000 1.175 47 A CA 1.687 53.793 52.037 0.114 0.000 0.628 47 A CB -0.545 18.533 19.000 0.130 0.000 0.814 47 A HN 0.517 nan 8.150 nan 0.000 0.444 48 E N -0.806 119.349 120.200 -0.074 0.000 2.077 48 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 48 E C 2.080 178.616 176.600 -0.108 0.000 0.989 48 E CA 1.131 57.476 56.400 -0.093 0.000 0.800 48 E CB -0.134 29.502 29.700 -0.107 0.000 0.746 48 E HN 0.797 nan 8.360 nan 0.000 0.452 49 E N 0.659 120.764 120.200 -0.159 0.000 2.085 49 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 49 E C 1.814 178.199 176.600 -0.358 0.000 0.994 49 E CA 0.995 57.254 56.400 -0.235 0.000 0.801 49 E CB 0.197 29.741 29.700 -0.259 0.000 0.743 49 E HN 0.153 nan 8.360 nan 0.000 0.453 50 E N 0.495 120.574 120.200 -0.202 0.000 2.110 50 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 50 E C 2.253 178.881 176.600 0.047 0.000 0.988 50 E CA 0.780 57.139 56.400 -0.067 0.000 0.804 50 E CB -0.274 29.528 29.700 0.169 0.000 0.745 50 E HN 0.466 nan 8.360 nan 0.000 0.458 51 I N 0.984 121.568 120.570 0.023 0.000 2.264 51 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 51 I C 2.475 178.633 176.117 0.069 0.000 1.111 51 I CA 1.376 62.702 61.300 0.044 0.000 1.382 51 I CB -0.581 37.415 38.000 -0.007 0.000 1.060 51 I HN 0.121 nan 8.210 nan 0.000 0.418 52 G N -0.307 108.507 108.800 0.024 0.000 2.422 52 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 52 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 52 G C 1.387 176.426 174.900 0.232 0.000 1.146 52 G CA 0.797 45.935 45.100 0.064 0.000 0.769 52 G HN 0.470 nan 8.290 nan 0.000 0.547 53 H N 0.490 119.710 119.070 0.250 0.000 2.321 53 H HA 0.015 4.571 4.556 -0.001 0.000 0.300 53 H C 3.041 178.697 175.328 0.546 0.000 1.087 53 H CA 0.555 56.886 56.048 0.472 0.000 1.319 53 H CB 0.066 30.189 29.762 0.602 0.000 1.379 53 H HN 0.424 nan 8.280 nan 0.000 0.501 54 A N 1.316 124.433 122.820 0.495 0.000 1.892 54 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 54 A C 2.402 180.226 177.584 0.400 0.000 1.188 54 A CA 1.588 53.858 52.037 0.389 0.000 0.631 54 A CB -0.925 18.214 19.000 0.232 0.000 0.822 54 A HN 0.293 nan 8.150 nan 0.000 0.447 55 L N -1.475 119.913 121.223 0.276 0.000 2.083 55 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 55 L C 2.798 179.852 176.870 0.307 0.000 1.083 55 L CA 1.450 56.414 54.840 0.207 0.000 0.752 55 L CB -0.483 41.606 42.059 0.050 0.000 0.899 55 L HN 0.343 nan 8.230 nan 0.000 0.433 56 R N -0.658 120.033 120.500 0.318 0.000 2.117 56 R HA -0.189 4.150 4.340 -0.001 0.000 0.243 56 R C 2.226 178.790 176.300 0.440 0.000 1.143 56 R CA 1.713 58.002 56.100 0.314 0.000 0.968 56 R CB -0.342 30.077 30.300 0.198 0.000 0.863 56 R HN 0.217 nan 8.270 nan 0.000 0.444 57 F N -1.389 118.831 119.950 0.451 0.000 2.234 57 F HA -0.154 4.373 4.527 -0.001 0.000 0.296 57 F C 2.178 178.093 175.800 0.192 0.000 1.089 57 F CA 1.009 59.194 58.000 0.308 0.000 1.343 57 F CB -0.474 38.650 39.000 0.206 0.000 1.040 57 F HN 0.021 nan 8.300 nan 0.000 0.498 58 Y N 1.488 121.964 120.300 0.294 0.000 2.128 58 Y HA -0.289 4.260 4.550 -0.001 0.000 0.284 58 Y C 2.189 178.192 175.900 0.172 0.000 1.154 58 Y CA 1.867 60.083 58.100 0.194 0.000 1.149 58 Y CB -0.687 37.904 38.460 0.218 0.000 0.976 58 Y HN -0.043 nan 8.280 nan 0.000 0.505 59 N N -0.856 118.111 118.700 0.445 0.000 2.216 59 N HA -0.206 4.534 4.740 -0.001 0.000 0.183 59 N C 1.732 177.293 175.510 0.085 0.000 1.017 59 N CA 1.483 54.712 53.050 0.298 0.000 0.861 59 N CB -0.986 37.651 38.487 0.249 0.000 0.986 59 N HN 0.514 nan 8.380 nan 0.000 0.428 60 Y N 1.937 122.160 120.300 -0.129 0.000 2.145 60 Y HA -0.053 4.497 4.550 -0.000 0.000 0.286 60 Y C 2.188 177.898 175.900 -0.317 0.000 1.145 60 Y CA 1.259 59.123 58.100 -0.392 0.000 1.148 60 Y CB -0.444 37.315 38.460 -1.168 0.000 0.981 60 Y HN -0.055 nan 8.280 nan 0.000 0.507 61 I N -1.049 119.309 120.570 -0.353 0.000 2.208 61 I HA -0.378 3.792 4.170 -0.001 0.000 0.245 61 I C 1.812 177.594 176.117 -0.559 0.000 1.097 61 I CA 1.606 62.620 61.300 -0.477 0.000 1.363 61 I CB -0.633 37.095 38.000 -0.453 0.000 1.051 61 I HN 0.195 nan 8.210 nan 0.000 0.413 62 Y N 0.878 121.012 120.300 -0.277 0.000 2.352 62 Y HA -0.207 4.343 4.550 -0.001 0.000 0.292 62 Y C 2.266 178.041 175.900 -0.208 0.000 1.136 62 Y CA 1.071 59.032 58.100 -0.231 0.000 1.227 62 Y CB -0.516 37.819 38.460 -0.208 0.000 0.991 62 Y HN 0.209 nan 8.280 nan 0.000 0.545 63 D N -0.648 119.659 120.400 -0.156 0.000 2.162 63 D HA -0.060 4.579 4.640 -0.001 0.000 0.203 63 D C 1.652 177.806 176.300 -0.243 0.000 0.967 63 D CA 0.822 54.724 54.000 -0.164 0.000 0.840 63 D CB -0.011 40.684 40.800 -0.176 0.000 0.972 63 D HN 0.103 nan 8.370 nan 0.000 0.482 64 R N 0.754 120.999 120.500 -0.424 0.000 2.335 64 R HA 0.075 4.414 4.340 -0.001 0.000 0.223 64 R C 0.173 176.334 176.300 -0.232 0.000 0.940 64 R CA -0.162 55.717 56.100 -0.368 0.000 1.086 64 R CB -1.125 28.851 30.300 -0.540 0.000 1.073 64 R HN 0.151 nan 8.270 nan 0.000 0.504 65 N N -0.990 117.603 118.700 -0.180 0.000 2.776 65 N HA -0.150 4.589 4.740 -0.001 0.000 0.250 65 N C 0.239 175.670 175.510 -0.132 0.000 1.112 65 N CA 0.887 53.874 53.050 -0.105 0.000 0.733 65 N CB -0.755 37.687 38.487 -0.075 0.000 1.097 65 N HN 0.448 nan 8.380 nan 0.000 0.558 66 G N -0.164 108.493 108.800 -0.237 0.000 2.543 66 G HA2 0.625 4.584 3.960 -0.001 0.000 0.267 66 G HA3 0.625 4.584 3.960 -0.001 0.000 0.267 66 G C -0.493 174.198 174.900 -0.348 0.000 1.406 66 G CA -0.205 44.735 45.100 -0.267 0.000 1.048 66 G HN 0.389 nan 8.290 nan 0.000 0.548 67 R N -1.170 119.108 120.500 -0.370 0.000 2.533 67 R HA 0.458 4.797 4.340 -0.001 0.000 0.288 67 R C -1.205 174.879 176.300 -0.359 0.000 1.039 67 R CA -0.521 55.386 56.100 -0.321 0.000 0.909 67 R CB 1.334 31.580 30.300 -0.090 0.000 1.195 67 R HN 0.352 nan 8.270 nan 0.000 0.438 68 V N 3.879 123.532 119.914 -0.435 0.000 2.614 68 V HA 0.283 4.402 4.120 -0.001 0.000 0.291 68 V C 0.189 176.248 176.094 -0.058 0.000 1.049 68 V CA -0.008 62.144 62.300 -0.247 0.000 1.038 68 V CB 1.265 32.965 31.823 -0.206 0.000 0.980 68 V HN 0.798 nan 8.190 nan 0.000 0.481 69 E N 4.309 124.487 120.200 -0.037 0.000 2.224 69 E HA 0.525 4.874 4.350 -0.001 0.000 0.265 69 E C -1.426 175.187 176.600 0.022 0.000 0.878 69 E CA -0.679 55.722 56.400 0.002 0.000 0.759 69 E CB 1.424 31.117 29.700 -0.012 0.000 1.164 69 E HN 0.601 nan 8.360 nan 0.000 0.414 70 L N 4.196 125.444 121.223 0.043 0.000 2.307 70 L HA 0.466 4.805 4.340 -0.001 0.000 0.282 70 L C -0.144 176.744 176.870 0.030 0.000 1.051 70 L CA -0.661 54.208 54.840 0.048 0.000 0.804 70 L CB 1.047 43.145 42.059 0.064 0.000 1.197 70 L HN 0.534 nan 8.230 nan 0.000 0.431 71 D N 0.616 121.032 120.400 0.027 0.000 2.497 71 D HA 0.274 4.913 4.640 -0.001 0.000 0.243 71 D C -0.591 175.724 176.300 0.025 0.000 1.039 71 D CA -0.604 53.408 54.000 0.021 0.000 1.052 71 D CB 1.533 42.342 40.800 0.014 0.000 1.344 71 D HN 0.499 nan 8.370 nan 0.000 0.553 72 E N -0.074 120.140 120.200 0.022 0.000 2.413 72 E HA 0.192 4.542 4.350 -0.001 0.000 0.263 72 E C -0.480 176.149 176.600 0.049 0.000 1.015 72 E CA 0.179 56.596 56.400 0.029 0.000 0.916 72 E CB 0.346 30.063 29.700 0.028 0.000 0.947 72 E HN 0.278 nan 8.360 nan 0.000 0.440 73 I N 4.233 124.839 120.570 0.060 0.000 2.307 73 I HA 0.255 4.425 4.170 -0.001 0.000 0.289 73 I C -1.995 174.250 176.117 0.214 0.000 1.021 73 I CA -2.385 58.996 61.300 0.136 0.000 1.224 73 I CB 1.041 39.070 38.000 0.049 0.000 1.376 73 I HN 0.471 nan 8.210 nan 0.000 0.470 74 P HA 0.019 nan 4.420 nan 0.000 0.269 74 P C -0.464 177.054 177.300 0.363 0.000 1.209 74 P CA -0.557 62.659 63.100 0.193 0.000 0.776 74 P CB 0.489 32.194 31.700 0.009 0.000 0.876 75 K N 4.670 125.214 120.400 0.239 0.000 2.466 75 K HA 0.038 4.357 4.320 -0.001 0.000 0.278 75 K C -1.858 174.854 176.600 0.187 0.000 1.048 75 K CA -0.976 55.429 56.287 0.197 0.000 1.088 75 K CB -0.258 32.295 32.500 0.088 0.000 0.884 75 K HN 0.344 nan 8.250 nan 0.000 0.478 76 P HA 0.227 nan 4.420 nan 0.000 0.274 76 P C -2.647 174.611 177.300 -0.070 0.000 1.256 76 P CA -1.362 61.763 63.100 0.042 0.000 0.795 76 P CB -0.053 31.488 31.700 -0.266 0.000 1.038 77 P HA 0.196 nan 4.420 nan 0.000 0.274 77 P C 0.632 177.661 177.300 -0.452 0.000 1.231 77 P CA -0.229 62.686 63.100 -0.309 0.000 0.790 77 P CB 0.936 32.372 31.700 -0.441 0.000 0.951 78 K N 0.408 120.520 120.400 -0.480 0.000 2.211 78 K HA 0.054 4.373 4.320 -0.001 0.000 0.201 78 K C 0.311 176.623 176.600 -0.479 0.000 1.052 78 K CA 0.903 56.969 56.287 -0.369 0.000 0.973 78 K CB 0.453 32.807 32.500 -0.244 0.000 0.766 78 K HN 0.489 nan 8.250 nan 0.000 0.466 79 E N -1.075 118.599 120.200 -0.876 0.000 2.408 79 E HA 0.267 4.617 4.350 -0.001 0.000 0.275 79 E C -1.576 174.211 176.600 -1.356 0.000 0.935 79 E CA -0.884 55.047 56.400 -0.782 0.000 0.775 79 E CB 1.709 31.182 29.700 -0.379 0.000 1.277 79 E HN 0.047 nan 8.360 nan 0.000 0.455 80 W N 0.469 121.283 121.300 -0.810 0.000 2.975 80 W HA 0.238 4.898 4.660 -0.001 0.000 0.342 80 W C 0.597 176.931 176.519 -0.310 0.000 1.168 80 W CA -0.351 56.632 57.345 -0.603 0.000 1.141 80 W CB 1.413 30.408 29.460 -0.774 0.000 1.445 80 W HN 0.709 nan 8.180 nan 0.000 0.560 81 E N 0.877 121.110 120.200 0.054 0.000 2.204 81 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 81 E C 0.547 177.244 176.600 0.161 0.000 0.989 81 E CA 1.051 57.502 56.400 0.084 0.000 0.824 81 E CB 0.264 30.002 29.700 0.062 0.000 0.756 81 E HN 0.292 nan 8.360 nan 0.000 0.477 82 S N -2.190 113.638 115.700 0.214 0.000 2.565 82 S HA 0.200 4.670 4.470 -0.001 0.000 0.274 82 S C -2.674 172.093 174.600 0.279 0.000 1.144 82 S CA -1.332 57.007 58.200 0.231 0.000 0.849 82 S CB 1.634 64.919 63.200 0.142 0.000 1.103 82 S HN -0.321 nan 8.310 nan 0.000 0.455 83 P HA -0.162 nan 4.420 nan 0.000 0.218 83 P C 1.652 179.167 177.300 0.359 0.000 1.154 83 P CA 1.066 64.395 63.100 0.382 0.000 0.872 83 P CB 0.020 31.804 31.700 0.140 0.000 0.790 84 L N -0.608 120.741 121.223 0.209 0.000 2.046 84 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 84 L C 1.960 178.938 176.870 0.181 0.000 1.077 84 L CA 2.065 57.011 54.840 0.176 0.000 0.747 84 L CB -1.067 41.055 42.059 0.105 0.000 0.896 84 L HN -0.220 nan 8.230 nan 0.000 0.432 85 K N 0.219 120.710 120.400 0.152 0.000 2.063 85 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 85 K C 2.154 178.773 176.600 0.032 0.000 1.048 85 K CA 1.436 57.805 56.287 0.137 0.000 0.928 85 K CB -0.953 31.648 32.500 0.168 0.000 0.713 85 K HN 0.493 nan 8.250 nan 0.000 0.442 86 A N 0.601 123.345 122.820 -0.127 0.000 1.892 86 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 86 A C 2.143 179.519 177.584 -0.347 0.000 1.188 86 A CA 1.521 53.160 52.037 -0.663 0.000 0.631 86 A CB -0.824 17.799 19.000 -0.628 0.000 0.822 86 A HN 0.247 nan 8.150 nan 0.000 0.447 87 F N -0.184 119.741 119.950 -0.041 0.000 2.325 87 F HA -0.030 4.496 4.527 -0.001 0.000 0.299 87 F C 2.387 178.232 175.800 0.074 0.000 1.090 87 F CA 1.358 59.380 58.000 0.036 0.000 1.392 87 F CB -0.081 38.941 39.000 0.036 0.000 1.053 87 F HN 0.305 nan 8.300 nan 0.000 0.521 88 E N 0.098 120.429 120.200 0.219 0.000 2.106 88 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 88 E C 2.394 179.120 176.600 0.211 0.000 0.984 88 E CA 0.970 57.500 56.400 0.217 0.000 0.806 88 E CB -0.224 29.580 29.700 0.173 0.000 0.750 88 E HN 0.382 nan 8.360 nan 0.000 0.458 89 A N 1.486 124.364 122.820 0.097 0.000 1.873 89 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 89 A C 2.396 180.053 177.584 0.120 0.000 1.186 89 A CA 1.526 53.622 52.037 0.098 0.000 0.616 89 A CB -0.740 18.293 19.000 0.056 0.000 0.823 89 A HN 0.293 nan 8.150 nan 0.000 0.442 90 A N -1.002 121.842 122.820 0.039 0.000 1.869 90 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 90 A C 2.167 179.976 177.584 0.375 0.000 1.203 90 A CA 2.071 54.233 52.037 0.209 0.000 0.638 90 A CB -1.153 17.902 19.000 0.091 0.000 0.831 90 A HN 0.716 nan 8.150 nan 0.000 0.450 91 Y N 0.400 120.823 120.300 0.206 0.000 2.081 91 Y HA -0.232 4.318 4.550 -0.001 0.000 0.280 91 Y C 2.452 178.473 175.900 0.202 0.000 1.163 91 Y CA 2.221 60.447 58.100 0.209 0.000 1.135 91 Y CB -0.536 38.033 38.460 0.181 0.000 0.970 91 Y HN 0.555 nan 8.280 nan 0.000 0.498 92 E N -1.536 118.812 120.200 0.246 0.000 2.160 92 E HA -0.329 4.020 4.350 -0.001 0.000 0.195 92 E C 2.036 178.737 176.600 0.168 0.000 0.991 92 E CA 1.471 57.949 56.400 0.131 0.000 0.810 92 E CB -0.300 29.497 29.700 0.161 0.000 0.742 92 E HN 0.673 nan 8.360 nan 0.000 0.466 93 H N 0.366 119.532 119.070 0.161 0.000 2.333 93 H HA -0.040 4.516 4.556 -0.001 0.000 0.302 93 H C 1.965 177.444 175.328 0.251 0.000 1.075 93 H CA 1.669 57.855 56.048 0.231 0.000 1.348 93 H CB 0.224 30.093 29.762 0.179 0.000 1.393 93 H HN 0.061 nan 8.280 nan 0.000 0.509 94 E N 0.901 121.246 120.200 0.242 0.000 2.085 94 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 94 E C 2.135 178.718 176.600 -0.029 0.000 0.994 94 E CA 1.024 57.508 56.400 0.141 0.000 0.801 94 E CB -0.107 29.727 29.700 0.223 0.000 0.743 94 E HN 0.511 nan 8.360 nan 0.000 0.453 95 K N -0.044 120.302 120.400 -0.089 0.000 2.063 95 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 95 K C 2.042 178.590 176.600 -0.086 0.000 1.048 95 K CA 1.350 57.562 56.287 -0.126 0.000 0.928 95 K CB -0.348 32.051 32.500 -0.168 0.000 0.713 95 K HN 0.091 nan 8.250 nan 0.000 0.442 96 F N 1.406 121.255 119.950 -0.168 0.000 2.234 96 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 96 F C 1.682 177.344 175.800 -0.231 0.000 1.087 96 F CA 1.022 58.913 58.000 -0.182 0.000 1.340 96 F CB -0.000 38.894 39.000 -0.175 0.000 1.031 96 F HN -0.095 nan 8.300 nan 0.000 0.500 97 I N 0.070 120.334 120.570 -0.510 0.000 2.202 97 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 97 I C 2.430 178.264 176.117 -0.472 0.000 1.091 97 I CA 1.465 62.443 61.300 -0.537 0.000 1.368 97 I CB -1.387 36.484 38.000 -0.216 0.000 1.058 97 I HN 0.163 nan 8.210 nan 0.000 0.410 98 S N 0.527 115.981 115.700 -0.409 0.000 2.383 98 S HA -0.188 4.282 4.470 -0.001 0.000 0.229 98 S C 2.003 175.999 174.600 -1.007 0.000 1.030 98 S CA 1.101 58.921 58.200 -0.634 0.000 1.002 98 S CB -0.201 62.695 63.200 -0.506 0.000 0.829 98 S HN 0.344 nan 8.310 nan 0.000 0.467 99 K N 1.308 121.334 120.400 -0.624 0.000 2.063 99 K HA -0.066 4.253 4.320 -0.001 0.000 0.208 99 K C 2.307 178.690 176.600 -0.363 0.000 1.048 99 K CA 1.474 57.529 56.287 -0.387 0.000 0.928 99 K CB -0.374 32.023 32.500 -0.171 0.000 0.713 99 K HN 0.331 nan 8.250 nan 0.000 0.442 100 S N 1.256 116.673 115.700 -0.472 0.000 2.382 100 S HA -0.105 4.364 4.470 -0.001 0.000 0.228 100 S C 1.938 176.381 174.600 -0.262 0.000 1.027 100 S CA 0.890 58.862 58.200 -0.380 0.000 0.991 100 S CB -0.125 62.761 63.200 -0.525 0.000 0.823 100 S HN 0.195 nan 8.310 nan 0.000 0.469 101 I N 0.859 121.240 120.570 -0.314 0.000 2.202 101 I HA -0.099 4.070 4.170 -0.001 0.000 0.242 101 I C 2.129 178.217 176.117 -0.049 0.000 1.091 101 I CA 1.280 62.476 61.300 -0.173 0.000 1.368 101 I CB -1.546 36.364 38.000 -0.151 0.000 1.058 101 I HN 0.243 nan 8.210 nan 0.000 0.410 102 Y N 1.640 121.908 120.300 -0.052 0.000 2.097 102 Y HA -0.201 4.349 4.550 -0.001 0.000 0.282 102 Y C 2.645 178.523 175.900 -0.036 0.000 1.152 102 Y CA 0.747 58.824 58.100 -0.039 0.000 1.136 102 Y CB -1.432 37.005 38.460 -0.039 0.000 0.975 102 Y HN 0.282 nan 8.280 nan 0.000 0.498 103 E N 0.097 120.346 120.200 0.082 0.000 2.086 103 E HA -0.242 4.107 4.350 -0.001 0.000 0.200 103 E C 2.276 178.890 176.600 0.023 0.000 1.012 103 E CA 1.552 57.971 56.400 0.031 0.000 0.812 103 E CB -0.525 29.166 29.700 -0.015 0.000 0.743 103 E HN 0.396 nan 8.360 nan 0.000 0.453 104 L N 0.202 121.433 121.223 0.013 0.000 2.056 104 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 104 L C 2.510 179.410 176.870 0.051 0.000 1.078 104 L CA 0.932 55.792 54.840 0.034 0.000 0.749 104 L CB -0.351 41.740 42.059 0.054 0.000 0.901 104 L HN 0.161 nan 8.230 nan 0.000 0.433 105 A N -0.096 122.762 122.820 0.063 0.000 1.873 105 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 105 A C 2.482 180.084 177.584 0.031 0.000 1.193 105 A CA 2.078 54.148 52.037 0.056 0.000 0.629 105 A CB -0.942 18.105 19.000 0.079 0.000 0.826 105 A HN 0.464 nan 8.150 nan 0.000 0.447 106 A N -0.679 122.162 122.820 0.035 0.000 1.865 106 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 106 A C 2.187 179.772 177.584 0.002 0.000 1.191 106 A CA 1.862 53.908 52.037 0.014 0.000 0.623 106 A CB -0.809 18.203 19.000 0.022 0.000 0.826 106 A HN 0.679 nan 8.150 nan 0.000 0.444 107 L N -0.347 120.881 121.223 0.009 0.000 2.043 107 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 107 L C 2.809 179.677 176.870 -0.004 0.000 1.075 107 L CA 2.252 57.094 54.840 0.004 0.000 0.752 107 L CB -0.566 41.500 42.059 0.011 0.000 0.891 107 L HN 0.400 nan 8.230 nan 0.000 0.432 108 A N -0.976 121.845 122.820 0.002 0.000 1.883 108 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 108 A C 2.173 179.718 177.584 -0.065 0.000 1.186 108 A CA 1.972 54.002 52.037 -0.012 0.000 0.624 108 A CB -0.666 18.340 19.000 0.011 0.000 0.822 108 A HN 0.589 nan 8.150 nan 0.000 0.444 109 E N -0.518 119.642 120.200 -0.067 0.000 2.110 109 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 109 E C 1.928 178.473 176.600 -0.091 0.000 0.988 109 E CA 1.224 57.560 56.400 -0.106 0.000 0.804 109 E CB -0.167 29.491 29.700 -0.071 0.000 0.745 109 E HN 0.720 nan 8.360 nan 0.000 0.458 110 E N 0.467 120.635 120.200 -0.052 0.000 2.273 110 E HA -0.199 4.151 4.350 -0.001 0.000 0.198 110 E C 0.783 177.358 176.600 -0.042 0.000 1.002 110 E CA 1.094 57.472 56.400 -0.038 0.000 0.828 110 E CB 0.109 29.797 29.700 -0.021 0.000 0.747 110 E HN 0.312 nan 8.360 nan 0.000 0.491 111 E N -0.384 119.784 120.200 -0.054 0.000 2.603 111 E HA 0.086 4.436 4.350 -0.001 0.000 0.211 111 E C -0.373 176.185 176.600 -0.070 0.000 0.995 111 E CA -0.185 56.188 56.400 -0.044 0.000 0.990 111 E CB 0.747 30.432 29.700 -0.024 0.000 1.036 111 E HN -0.073 nan 8.360 nan 0.000 0.475 112 K N 1.634 121.948 120.400 -0.143 0.000 3.035 112 K HA -0.175 4.145 4.320 -0.001 0.000 0.262 112 K C -0.536 175.917 176.600 -0.246 0.000 1.024 112 K CA 0.661 56.785 56.287 -0.272 0.000 0.748 112 K CB -1.632 30.800 32.500 -0.113 0.000 1.247 112 K HN 0.257 nan 8.250 nan 0.000 0.482 113 D N 0.232 120.532 120.400 -0.167 0.000 2.517 113 D HA 0.119 4.759 4.640 -0.001 0.000 0.220 113 D C 1.097 177.373 176.300 -0.041 0.000 1.158 113 D CA -0.276 53.699 54.000 -0.041 0.000 0.992 113 D CB -0.153 40.657 40.800 0.017 0.000 1.058 113 D HN 0.161 nan 8.370 nan 0.000 0.516 114 Y N 1.037 121.373 120.300 0.060 0.000 2.165 114 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 114 Y C 2.679 178.631 175.900 0.087 0.000 1.155 114 Y CA 0.988 59.126 58.100 0.062 0.000 1.164 114 Y CB -0.208 38.283 38.460 0.051 0.000 0.978 114 Y HN 0.279 nan 8.280 nan 0.000 0.513 115 S N -0.618 115.241 115.700 0.265 0.000 2.359 115 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 115 S C 2.068 176.814 174.600 0.243 0.000 1.035 115 S CA 1.943 60.297 58.200 0.255 0.000 1.018 115 S CB -0.636 62.720 63.200 0.260 0.000 0.876 115 S HN 0.512 nan 8.310 nan 0.000 0.448 116 T N 1.517 116.204 114.554 0.221 0.000 2.821 116 T HA -0.044 4.306 4.350 -0.001 0.000 0.267 116 T C 1.887 176.638 174.700 0.086 0.000 1.046 116 T CA 1.244 63.397 62.100 0.089 0.000 1.139 116 T CB -0.197 68.760 68.868 0.148 0.000 0.871 116 T HN 0.182 nan 8.240 nan 0.000 0.454 117 R N 2.082 122.634 120.500 0.086 0.000 2.081 117 R HA 0.138 4.477 4.340 -0.001 0.000 0.235 117 R C 2.362 178.705 176.300 0.072 0.000 1.131 117 R CA 1.681 57.818 56.100 0.062 0.000 0.960 117 R CB -1.054 29.261 30.300 0.023 0.000 0.856 117 R HN 0.329 nan 8.270 nan 0.000 0.436 118 A N -0.105 122.780 122.820 0.108 0.000 1.902 118 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 118 A C 2.135 179.764 177.584 0.076 0.000 1.181 118 A CA 1.391 53.489 52.037 0.102 0.000 0.623 118 A CB -0.925 18.156 19.000 0.134 0.000 0.818 118 A HN 0.518 nan 8.150 nan 0.000 0.443 119 F N 0.633 120.512 119.950 -0.117 0.000 2.161 119 F HA -0.148 4.379 4.527 -0.001 0.000 0.300 119 F C 1.655 177.399 175.800 -0.093 0.000 1.089 119 F CA 1.746 59.602 58.000 -0.240 0.000 1.282 119 F CB -0.263 38.245 39.000 -0.821 0.000 1.010 119 F HN 0.132 nan 8.300 nan 0.000 0.485 120 L N -0.002 121.065 121.223 -0.259 0.000 2.395 120 L HA -0.083 4.256 4.340 -0.001 0.000 0.218 120 L C 2.237 179.063 176.870 -0.073 0.000 1.130 120 L CA 0.863 55.562 54.840 -0.235 0.000 0.826 120 L CB -0.653 41.387 42.059 -0.033 0.000 0.941 120 L HN 0.132 nan 8.230 nan 0.000 0.451 121 E N 0.168 120.336 120.200 -0.053 0.000 2.130 121 E HA -0.305 4.045 4.350 -0.001 0.000 0.196 121 E C 1.906 178.469 176.600 -0.062 0.000 0.998 121 E CA 1.767 58.150 56.400 -0.028 0.000 0.806 121 E CB -0.271 29.426 29.700 -0.005 0.000 0.738 121 E HN 0.465 nan 8.360 nan 0.000 0.459 122 W N -0.622 120.513 121.300 -0.275 0.000 2.358 122 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 122 W C 1.526 177.798 176.519 -0.412 0.000 1.208 122 W CA 1.599 58.725 57.345 -0.364 0.000 1.274 122 W CB -0.368 28.784 29.460 -0.514 0.000 1.138 122 W HN 0.088 nan 8.180 nan 0.000 0.515 123 F N -0.243 119.636 119.950 -0.119 0.000 2.456 123 F HA -0.040 4.487 4.527 -0.001 0.000 0.298 123 F C 2.085 177.755 175.800 -0.216 0.000 1.104 123 F CA 0.981 58.879 58.000 -0.169 0.000 1.435 123 F CB -0.547 38.395 39.000 -0.096 0.000 1.078 123 F HN -0.186 nan 8.300 nan 0.000 0.546 124 I N 0.038 120.605 120.570 -0.005 0.000 2.202 124 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 124 I C 2.093 178.154 176.117 -0.094 0.000 1.091 124 I CA 1.078 62.388 61.300 0.016 0.000 1.368 124 I CB -0.420 37.620 38.000 0.067 0.000 1.058 124 I HN 0.094 nan 8.210 nan 0.000 0.410 125 N N 0.514 119.082 118.700 -0.221 0.000 2.104 125 N HA -0.246 4.494 4.740 -0.001 0.000 0.190 125 N C 1.821 177.112 175.510 -0.365 0.000 1.024 125 N CA 1.372 54.253 53.050 -0.282 0.000 0.853 125 N CB -0.353 37.931 38.487 -0.338 0.000 1.008 125 N HN 0.350 nan 8.380 nan 0.000 0.424 126 E N 1.278 121.115 120.200 -0.605 0.000 2.110 126 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 126 E C 1.703 178.158 176.600 -0.242 0.000 0.988 126 E CA 1.151 57.190 56.400 -0.601 0.000 0.804 126 E CB -0.071 28.982 29.700 -1.079 0.000 0.745 126 E HN 0.189 nan 8.360 nan 0.000 0.458 127 Q N -0.138 119.572 119.800 -0.150 0.000 2.167 127 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 127 Q C 2.307 178.309 176.000 0.002 0.000 0.970 127 Q CA 1.055 56.840 55.803 -0.031 0.000 0.855 127 Q CB -0.231 28.488 28.738 -0.032 0.000 0.911 127 Q HN 0.283 nan 8.270 nan 0.000 0.438 128 V N 1.609 121.511 119.914 -0.019 0.000 2.287 128 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 128 V C 2.451 178.557 176.094 0.021 0.000 1.053 128 V CA 2.018 64.325 62.300 0.012 0.000 1.027 128 V CB -0.483 31.332 31.823 -0.013 0.000 0.646 128 V HN 0.401 nan 8.190 nan 0.000 0.447 129 E N 0.013 120.200 120.200 -0.021 0.000 2.047 129 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 129 E C 2.235 178.875 176.600 0.068 0.000 0.987 129 E CA 1.323 57.724 56.400 0.002 0.000 0.799 129 E CB -0.096 29.571 29.700 -0.055 0.000 0.752 129 E HN 0.588 nan 8.360 nan 0.000 0.449 130 E N 0.829 121.078 120.200 0.081 0.000 2.070 130 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 130 E C 2.072 178.801 176.600 0.215 0.000 1.004 130 E CA 1.286 57.782 56.400 0.161 0.000 0.805 130 E CB -0.260 29.552 29.700 0.187 0.000 0.744 130 E HN 0.461 nan 8.360 nan 0.000 0.451 131 E N 0.460 120.777 120.200 0.195 0.000 2.072 131 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 131 E C 2.073 178.860 176.600 0.312 0.000 0.985 131 E CA 0.885 57.455 56.400 0.283 0.000 0.801 131 E CB -0.122 29.697 29.700 0.198 0.000 0.750 131 E HN 0.209 nan 8.360 nan 0.000 0.452 132 A N 1.458 124.395 122.820 0.195 0.000 1.940 132 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 132 A C 2.336 179.999 177.584 0.131 0.000 1.176 132 A CA 2.063 54.185 52.037 0.141 0.000 0.631 132 A CB -0.627 18.424 19.000 0.085 0.000 0.814 132 A HN 0.344 nan 8.150 nan 0.000 0.446 133 S N -0.738 115.064 115.700 0.170 0.000 2.387 133 S HA -0.074 4.395 4.470 -0.001 0.000 0.226 133 S C 1.752 176.477 174.600 0.209 0.000 1.026 133 S CA 1.297 59.614 58.200 0.195 0.000 0.972 133 S CB -0.726 62.632 63.200 0.263 0.000 0.814 133 S HN 0.229 nan 8.310 nan 0.000 0.477 134 V N 2.118 122.200 119.914 0.280 0.000 2.323 134 V HA -0.057 4.062 4.120 -0.001 0.000 0.244 134 V C 2.769 178.926 176.094 0.104 0.000 1.041 134 V CA 2.073 64.553 62.300 0.300 0.000 1.025 134 V CB -0.776 31.314 31.823 0.445 0.000 0.656 134 V HN 0.463 nan 8.190 nan 0.000 0.451 135 K N 1.215 121.623 120.400 0.014 0.000 2.103 135 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 135 K C 2.143 178.641 176.600 -0.171 0.000 1.048 135 K CA 1.888 58.013 56.287 -0.270 0.000 0.930 135 K CB -0.412 31.960 32.500 -0.214 0.000 0.716 135 K HN 0.454 nan 8.250 nan 0.000 0.444 136 K N 0.055 120.399 120.400 -0.092 0.000 2.097 136 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 136 K C 1.872 178.358 176.600 -0.190 0.000 1.049 136 K CA 1.638 57.856 56.287 -0.115 0.000 0.933 136 K CB -0.114 32.343 32.500 -0.071 0.000 0.717 136 K HN 0.206 nan 8.250 nan 0.000 0.442 137 I N 1.177 121.594 120.570 -0.254 0.000 2.480 137 I HA -0.180 3.989 4.170 -0.001 0.000 0.251 137 I C 2.316 178.161 176.117 -0.453 0.000 1.124 137 I CA 0.360 61.388 61.300 -0.453 0.000 1.444 137 I CB -0.071 37.462 38.000 -0.779 0.000 1.098 137 I HN 0.214 nan 8.210 nan 0.000 0.428 138 L N 0.657 121.690 121.223 -0.316 0.000 2.042 138 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 138 L C 2.027 178.808 176.870 -0.148 0.000 1.076 138 L CA 1.873 56.596 54.840 -0.195 0.000 0.749 138 L CB -0.385 41.587 42.059 -0.145 0.000 0.893 138 L HN 0.210 nan 8.230 nan 0.000 0.432 139 D N 0.274 120.583 120.400 -0.151 0.000 2.097 139 D HA -0.201 4.438 4.640 -0.001 0.000 0.195 139 D C 2.179 178.451 176.300 -0.047 0.000 0.989 139 D CA 1.432 55.380 54.000 -0.088 0.000 0.827 139 D CB -0.096 40.644 40.800 -0.099 0.000 0.966 139 D HN 0.361 nan 8.370 nan 0.000 0.456 140 K N 0.050 120.383 120.400 -0.111 0.000 2.211 140 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 140 K C 2.111 178.732 176.600 0.036 0.000 1.047 140 K CA 0.455 56.703 56.287 -0.065 0.000 0.935 140 K CB 0.019 32.423 32.500 -0.160 0.000 0.728 140 K HN 0.170 nan 8.250 nan 0.000 0.452 141 L N 0.208 121.408 121.223 -0.037 0.000 2.209 141 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 141 L C 2.133 179.029 176.870 0.042 0.000 1.094 141 L CA 0.856 55.695 54.840 -0.001 0.000 0.790 141 L CB -0.120 41.905 42.059 -0.057 0.000 0.932 141 L HN 0.069 nan 8.230 nan 0.000 0.447 142 K N -0.090 120.336 120.400 0.045 0.000 2.002 142 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 142 K C 1.993 178.647 176.600 0.089 0.000 1.048 142 K CA 1.548 57.869 56.287 0.057 0.000 0.930 142 K CB -0.261 32.267 32.500 0.047 0.000 0.714 142 K HN 0.038 nan 8.250 nan 0.000 0.438 143 F N 1.054 120.984 119.950 -0.033 0.000 2.225 143 F HA -0.221 4.306 4.527 -0.001 0.000 0.302 143 F C 1.262 177.052 175.800 -0.016 0.000 1.068 143 F CA 1.351 59.336 58.000 -0.026 0.000 1.327 143 F CB 0.036 39.014 39.000 -0.037 0.000 1.043 143 F HN -0.053 nan 8.300 nan 0.000 0.506 144 A N -0.227 122.626 122.820 0.055 0.000 2.708 144 A HA 0.210 4.530 4.320 -0.001 0.000 0.293 144 A C 1.593 179.164 177.584 -0.022 0.000 1.303 144 A CA -0.428 51.604 52.037 -0.008 0.000 0.949 144 A CB -0.504 18.554 19.000 0.097 0.000 1.121 144 A HN 0.318 nan 8.150 nan 0.000 0.542 145 K N 0.835 121.209 120.400 -0.044 0.000 2.050 145 K HA -0.227 4.092 4.320 -0.001 0.000 0.233 145 K C -0.441 176.153 176.600 -0.009 0.000 0.929 145 K CA 2.208 58.483 56.287 -0.020 0.000 1.037 145 K CB -0.324 32.156 32.500 -0.034 0.000 0.663 145 K HN 0.694 nan 8.250 nan 0.000 0.589 146 D N -0.135 120.252 120.400 -0.022 0.000 2.428 146 D HA 0.255 4.894 4.640 -0.001 0.000 0.221 146 D C -0.936 175.351 176.300 -0.023 0.000 1.123 146 D CA -0.161 53.831 54.000 -0.013 0.000 0.869 146 D CB 1.654 42.445 40.800 -0.015 0.000 1.032 146 D HN 0.036 nan 8.370 nan 0.000 0.506 147 S N 2.383 118.079 115.700 -0.008 0.000 2.486 147 S HA 0.207 4.676 4.470 -0.001 0.000 0.184 147 S C -2.282 172.331 174.600 0.023 0.000 0.774 147 S CA -0.825 57.370 58.200 -0.008 0.000 0.995 147 S CB 0.533 63.716 63.200 -0.029 0.000 1.427 147 S HN 0.065 nan 8.310 nan 0.000 0.398 148 P HA -0.174 nan 4.420 nan 0.000 0.216 148 P C 1.894 179.235 177.300 0.069 0.000 1.150 148 P CA 0.938 64.066 63.100 0.048 0.000 0.837 148 P CB 0.093 31.803 31.700 0.017 0.000 0.786 149 Q N -0.134 119.672 119.800 0.009 0.000 2.112 149 Q HA -0.183 4.157 4.340 -0.001 0.000 0.206 149 Q C 2.120 178.196 176.000 0.126 0.000 0.987 149 Q CA 1.643 57.446 55.803 -0.000 0.000 0.858 149 Q CB -1.472 27.241 28.738 -0.041 0.000 0.905 149 Q HN 0.329 nan 8.270 nan 0.000 0.420 150 I N 0.592 121.228 120.570 0.111 0.000 2.333 150 I HA -0.198 3.971 4.170 -0.001 0.000 0.246 150 I C 2.380 178.601 176.117 0.173 0.000 1.106 150 I CA 0.472 61.858 61.300 0.143 0.000 1.411 150 I CB -0.227 37.850 38.000 0.129 0.000 1.082 150 I HN 0.111 nan 8.210 nan 0.000 0.420 151 L N 0.516 121.841 121.223 0.170 0.000 2.261 151 L HA -0.226 4.113 4.340 -0.001 0.000 0.216 151 L C 2.093 179.125 176.870 0.271 0.000 1.114 151 L CA 1.758 56.718 54.840 0.200 0.000 0.777 151 L CB -0.623 41.518 42.059 0.138 0.000 0.910 151 L HN 0.232 nan 8.230 nan 0.000 0.440 152 F N -1.233 118.768 119.950 0.086 0.000 2.387 152 F HA -0.003 4.524 4.527 -0.001 0.000 0.294 152 F C 2.061 177.890 175.800 0.048 0.000 1.093 152 F CA 0.896 58.940 58.000 0.074 0.000 1.420 152 F CB 0.004 39.032 39.000 0.046 0.000 1.086 152 F HN 0.004 nan 8.300 nan 0.000 0.531 153 M N -0.092 119.657 119.600 0.249 0.000 2.288 153 M HA -0.091 4.389 4.480 -0.001 0.000 0.266 153 M C 2.056 178.332 176.300 -0.040 0.000 1.072 153 M CA 1.135 56.496 55.300 0.102 0.000 1.132 153 M CB -0.233 32.454 32.600 0.146 0.000 1.386 153 M HN 0.270 nan 8.290 nan 0.000 0.432 154 L N 0.056 121.263 121.223 -0.028 0.000 2.005 154 L HA -0.257 4.082 4.340 -0.001 0.000 0.207 154 L C 1.997 178.642 176.870 -0.375 0.000 1.072 154 L CA 1.680 56.418 54.840 -0.170 0.000 0.744 154 L CB -0.508 41.511 42.059 -0.065 0.000 0.895 154 L HN 0.298 nan 8.230 nan 0.000 0.433 155 D N -0.003 120.256 120.400 -0.235 0.000 2.154 155 D HA -0.314 4.325 4.640 -0.001 0.000 0.190 155 D C 2.213 178.327 176.300 -0.310 0.000 1.003 155 D CA 1.826 55.653 54.000 -0.287 0.000 0.849 155 D CB 0.035 40.828 40.800 -0.011 0.000 0.942 155 D HN 0.037 nan 8.370 nan 0.000 0.446 156 K N -0.080 120.146 120.400 -0.290 0.000 2.063 156 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 156 K C 2.177 178.667 176.600 -0.182 0.000 1.048 156 K CA 1.540 57.686 56.287 -0.236 0.000 0.928 156 K CB -0.060 32.297 32.500 -0.237 0.000 0.713 156 K HN 0.322 nan 8.250 nan 0.000 0.442 157 E N 0.379 120.462 120.200 -0.194 0.000 2.077 157 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 157 E C 2.041 178.542 176.600 -0.165 0.000 0.989 157 E CA 1.084 57.386 56.400 -0.164 0.000 0.800 157 E CB -0.022 29.568 29.700 -0.183 0.000 0.746 157 E HN 0.308 nan 8.360 nan 0.000 0.452 158 L N 0.921 121.981 121.223 -0.271 0.000 2.217 158 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 158 L C 2.605 179.442 176.870 -0.055 0.000 1.107 158 L CA 0.939 55.652 54.840 -0.212 0.000 0.783 158 L CB -0.437 41.277 42.059 -0.575 0.000 0.919 158 L HN 0.185 nan 8.230 nan 0.000 0.442 159 S N 0.227 115.862 115.700 -0.108 0.000 2.469 159 S HA -0.144 4.325 4.470 -0.001 0.000 0.238 159 S C 2.077 176.660 174.600 -0.027 0.000 0.998 159 S CA 0.782 58.950 58.200 -0.053 0.000 0.957 159 S CB -0.262 62.895 63.200 -0.072 0.000 0.764 159 S HN 0.356 nan 8.310 nan 0.000 0.514 160 A N 1.712 124.515 122.820 -0.028 0.000 1.972 160 A HA 0.039 4.359 4.320 -0.001 0.000 0.219 160 A C 1.629 179.206 177.584 -0.013 0.000 1.169 160 A CA 0.710 52.735 52.037 -0.020 0.000 0.635 160 A CB -0.492 18.495 19.000 -0.022 0.000 0.810 160 A HN 0.567 nan 8.150 nan 0.000 0.446 161 R N 0.504 121.010 120.500 0.009 0.000 2.248 161 R HA 0.459 4.799 4.340 -0.001 0.000 0.337 161 R C -0.673 175.590 176.300 -0.061 0.000 1.085 161 R CA 0.239 56.310 56.100 -0.047 0.000 0.934 161 R CB 0.145 30.379 30.300 -0.111 0.000 1.034 161 R HN 0.313 nan 8.270 nan 0.000 0.465 162 A N 6.536 129.317 122.820 -0.065 0.000 2.330 162 A HA 0.547 4.866 4.320 -0.001 0.000 0.327 162 A C -2.306 175.235 177.584 -0.070 0.000 1.155 162 A CA -1.827 50.180 52.037 -0.050 0.000 0.803 162 A CB 0.914 19.894 19.000 -0.032 0.000 1.208 162 A HN 0.596 nan 8.150 nan 0.000 0.477 163 P HA 0.182 nan 4.420 nan 0.000 0.268 163 P C -0.467 176.803 177.300 -0.051 0.000 1.205 163 P CA 0.064 63.124 63.100 -0.066 0.000 0.771 163 P CB 0.721 32.392 31.700 -0.048 0.000 0.858 164 K N 1.500 121.866 120.400 -0.057 0.000 2.493 164 K HA 0.169 4.488 4.320 -0.001 0.000 0.207 164 K C 1.061 177.637 176.600 -0.041 0.000 1.033 164 K CA -0.055 56.204 56.287 -0.046 0.000 1.161 164 K CB 0.024 32.495 32.500 -0.049 0.000 0.873 164 K HN 0.244 nan 8.250 nan 0.000 0.491 165 L N 0.114 121.311 121.223 -0.042 0.000 2.515 165 L HA 0.168 4.507 4.340 -0.001 0.000 0.202 165 L C -1.284 175.569 176.870 -0.028 0.000 1.056 165 L CA 0.176 54.992 54.840 -0.041 0.000 0.847 165 L CB -0.141 41.884 42.059 -0.056 0.000 1.131 165 L HN -0.036 nan 8.230 nan 0.000 0.484 166 P HA -0.185 nan 4.420 nan 0.000 0.222 166 P C 0.807 178.103 177.300 -0.007 0.000 1.155 166 P CA 1.543 64.639 63.100 -0.007 0.000 0.890 166 P CB -0.509 31.193 31.700 0.002 0.000 0.790 167 G N 0.000 108.793 108.800 -0.011 0.000 5.446 167 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 167 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 167 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925