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_E 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 L N 2.926 124.132 121.223 -0.028 0.000 2.322 2 L HA 0.690 5.029 4.340 -0.002 0.000 0.281 2 L C 0.588 177.453 176.870 -0.009 0.000 1.014 2 L CA -0.901 53.932 54.840 -0.012 0.000 0.815 2 L CB 1.934 43.974 42.059 -0.033 0.000 1.247 2 L HN 0.357 nan 8.230 nan 0.000 0.421 3 S N 0.711 116.414 115.700 0.005 0.000 2.584 3 S HA 0.042 4.511 4.470 -0.002 0.000 0.270 3 S C 0.950 175.547 174.600 -0.005 0.000 1.346 3 S CA -0.397 57.804 58.200 0.001 0.000 1.018 3 S CB 1.406 64.611 63.200 0.007 0.000 0.899 3 S HN 0.692 nan 8.310 nan 0.000 0.542 4 E N 1.264 121.459 120.200 -0.008 0.000 2.086 4 E HA -0.206 4.143 4.350 -0.002 0.000 0.200 4 E C 2.183 178.779 176.600 -0.007 0.000 1.012 4 E CA 1.850 58.243 56.400 -0.011 0.000 0.812 4 E CB -0.211 29.483 29.700 -0.010 0.000 0.743 4 E HN 0.766 nan 8.360 nan 0.000 0.453 5 R N -0.848 119.650 120.500 -0.002 0.000 2.073 5 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 5 R C 2.174 178.479 176.300 0.007 0.000 1.134 5 R CA 1.617 57.718 56.100 0.001 0.000 0.952 5 R CB -0.202 30.099 30.300 0.002 0.000 0.850 5 R HN 0.211 nan 8.270 nan 0.000 0.433 6 M N 0.727 120.336 119.600 0.014 0.000 2.086 6 M HA -0.138 4.341 4.480 -0.002 0.000 0.261 6 M C 2.056 178.375 176.300 0.032 0.000 1.067 6 M CA 1.394 56.713 55.300 0.032 0.000 1.116 6 M CB -0.800 31.825 32.600 0.042 0.000 1.348 6 M HN 0.267 nan 8.290 nan 0.000 0.407 7 L N 0.331 121.559 121.223 0.008 0.000 2.093 7 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 7 L C 2.278 179.140 176.870 -0.012 0.000 1.085 7 L CA 1.901 56.734 54.840 -0.011 0.000 0.755 7 L CB -0.807 41.225 42.059 -0.044 0.000 0.904 7 L HN 0.259 nan 8.230 nan 0.000 0.435 8 K N -0.374 120.019 120.400 -0.011 0.000 2.148 8 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 8 K C 1.884 178.477 176.600 -0.012 0.000 1.050 8 K CA 1.142 57.420 56.287 -0.014 0.000 0.942 8 K CB -0.071 32.422 32.500 -0.012 0.000 0.724 8 K HN 0.477 nan 8.250 nan 0.000 0.446 9 A N 1.409 124.229 122.820 -0.000 0.000 1.897 9 A HA -0.064 4.255 4.320 -0.002 0.000 0.215 9 A C 2.184 179.764 177.584 -0.006 0.000 1.181 9 A CA 0.882 52.916 52.037 -0.006 0.000 0.620 9 A CB -0.443 18.564 19.000 0.010 0.000 0.821 9 A HN 0.261 nan 8.150 nan 0.000 0.443 10 L N -0.207 121.047 121.223 0.052 0.000 2.017 10 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 10 L C 2.354 179.233 176.870 0.014 0.000 1.073 10 L CA 1.313 56.229 54.840 0.126 0.000 0.745 10 L CB -0.717 41.481 42.059 0.232 0.000 0.894 10 L HN 0.379 nan 8.230 nan 0.000 0.432 11 N N 0.050 118.747 118.700 -0.004 0.000 2.205 11 N HA -0.205 4.534 4.740 -0.002 0.000 0.186 11 N C 1.395 176.869 175.510 -0.060 0.000 1.015 11 N CA 1.533 54.565 53.050 -0.030 0.000 0.862 11 N CB -0.250 38.218 38.487 -0.032 0.000 0.986 11 N HN 0.348 nan 8.380 nan 0.000 0.429 12 D N 0.290 120.647 120.400 -0.071 0.000 2.149 12 D HA -0.110 4.529 4.640 -0.002 0.000 0.201 12 D C 1.974 178.183 176.300 -0.150 0.000 0.972 12 D CA 0.786 54.739 54.000 -0.079 0.000 0.835 12 D CB -0.134 40.631 40.800 -0.058 0.000 0.966 12 D HN 0.163 nan 8.370 nan 0.000 0.476 13 Q N 0.433 120.068 119.800 -0.275 0.000 2.123 13 Q HA 0.006 4.345 4.340 -0.002 0.000 0.199 13 Q C 2.119 177.755 176.000 -0.607 0.000 0.966 13 Q CA 0.663 56.151 55.803 -0.525 0.000 0.845 13 Q CB -0.442 27.794 28.738 -0.837 0.000 0.907 13 Q HN 0.330 nan 8.270 nan 0.000 0.439 14 L N 0.473 121.395 121.223 -0.501 0.000 2.013 14 L HA -0.273 4.066 4.340 -0.002 0.000 0.212 14 L C 2.269 179.103 176.870 -0.061 0.000 1.073 14 L CA 1.987 56.700 54.840 -0.211 0.000 0.753 14 L CB -0.521 41.547 42.059 0.015 0.000 0.890 14 L HN 0.428 nan 8.230 nan 0.000 0.432 15 N N -0.005 118.673 118.700 -0.035 0.000 2.120 15 N HA -0.248 4.491 4.740 -0.002 0.000 0.188 15 N C 1.982 177.549 175.510 0.095 0.000 1.024 15 N CA 1.444 54.518 53.050 0.040 0.000 0.852 15 N CB -0.044 38.462 38.487 0.032 0.000 1.003 15 N HN 0.377 nan 8.380 nan 0.000 0.424 16 R N 0.510 121.035 120.500 0.041 0.000 2.105 16 R HA -0.078 4.261 4.340 -0.002 0.000 0.239 16 R C 1.957 178.391 176.300 0.224 0.000 1.135 16 R CA 1.112 57.297 56.100 0.142 0.000 0.967 16 R CB -0.008 30.292 30.300 0.000 0.000 0.861 16 R HN 0.321 nan 8.270 nan 0.000 0.442 17 E N 0.709 120.976 120.200 0.113 0.000 2.051 17 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 17 E C 2.147 178.890 176.600 0.238 0.000 0.991 17 E CA 1.026 57.552 56.400 0.210 0.000 0.799 17 E CB -0.211 29.612 29.700 0.206 0.000 0.748 17 E HN 0.357 nan 8.360 nan 0.000 0.449 18 L N 0.029 121.367 121.223 0.191 0.000 2.083 18 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 18 L C 2.606 179.608 176.870 0.220 0.000 1.083 18 L CA 1.237 56.178 54.840 0.168 0.000 0.752 18 L CB -0.552 41.577 42.059 0.117 0.000 0.899 18 L HN 0.121 nan 8.230 nan 0.000 0.433 19 Y N 0.837 121.248 120.300 0.184 0.000 2.145 19 Y HA -0.295 4.253 4.550 -0.002 0.000 0.286 19 Y C 2.790 178.824 175.900 0.225 0.000 1.145 19 Y CA 1.716 59.954 58.100 0.231 0.000 1.148 19 Y CB -0.279 38.313 38.460 0.221 0.000 0.981 19 Y HN 0.109 nan 8.280 nan 0.000 0.507 20 S N 0.866 116.682 115.700 0.194 0.000 2.368 20 S HA -0.365 4.104 4.470 -0.002 0.000 0.226 20 S C 2.307 177.007 174.600 0.167 0.000 1.044 20 S CA 1.537 59.810 58.200 0.122 0.000 1.062 20 S CB -1.252 62.245 63.200 0.495 0.000 0.931 20 S HN 0.680 nan 8.310 nan 0.000 0.440 21 A N 0.944 123.901 122.820 0.227 0.000 1.884 21 A HA -0.204 4.115 4.320 -0.002 0.000 0.219 21 A C 2.064 179.800 177.584 0.252 0.000 1.197 21 A CA 2.032 54.200 52.037 0.219 0.000 0.637 21 A CB -1.125 17.953 19.000 0.130 0.000 0.827 21 A HN 0.525 nan 8.150 nan 0.000 0.450 22 Y N -0.413 119.884 120.300 -0.005 0.000 2.242 22 Y HA -0.104 4.445 4.550 -0.001 0.000 0.291 22 Y C 2.141 177.975 175.900 -0.110 0.000 1.137 22 Y CA 1.054 59.160 58.100 0.010 0.000 1.181 22 Y CB -0.605 37.844 38.460 -0.018 0.000 0.989 22 Y HN 0.276 nan 8.280 nan 0.000 0.527 23 L N -0.557 120.429 121.223 -0.396 0.000 1.989 23 L HA -0.269 4.070 4.340 -0.002 0.000 0.211 23 L C 2.013 178.697 176.870 -0.309 0.000 1.071 23 L CA 2.033 56.536 54.840 -0.562 0.000 0.749 23 L CB -1.480 40.011 42.059 -0.947 0.000 0.890 23 L HN 0.200 nan 8.230 nan 0.000 0.431 24 Y N -1.756 118.509 120.300 -0.058 0.000 2.274 24 Y HA -0.249 4.299 4.550 -0.002 0.000 0.290 24 Y C 2.367 178.380 175.900 0.189 0.000 1.145 24 Y CA 1.696 59.827 58.100 0.051 0.000 1.203 24 Y CB -0.788 37.708 38.460 0.061 0.000 0.984 24 Y HN 0.234 nan 8.280 nan 0.000 0.533 25 F N 0.253 120.292 119.950 0.149 0.000 2.234 25 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 25 F C 2.258 178.100 175.800 0.070 0.000 1.087 25 F CA 0.748 58.825 58.000 0.128 0.000 1.340 25 F CB -0.778 38.321 39.000 0.164 0.000 1.031 25 F HN -0.012 nan 8.300 nan 0.000 0.500 26 A N -0.021 122.794 122.820 -0.008 0.000 1.969 26 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 26 A C 2.289 179.962 177.584 0.148 0.000 1.169 26 A CA 1.575 53.568 52.037 -0.074 0.000 0.635 26 A CB -0.670 18.275 19.000 -0.091 0.000 0.810 26 A HN 0.422 nan 8.150 nan 0.000 0.445 27 M N -0.598 119.095 119.600 0.156 0.000 2.229 27 M HA -0.099 4.380 4.480 -0.002 0.000 0.264 27 M C 2.519 179.037 176.300 0.363 0.000 1.063 27 M CA 1.223 56.616 55.300 0.155 0.000 1.114 27 M CB -0.445 32.135 32.600 -0.034 0.000 1.387 27 M HN 0.482 nan 8.290 nan 0.000 0.420 28 A N 0.763 123.788 122.820 0.341 0.000 1.877 28 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 28 A C 2.413 180.129 177.584 0.221 0.000 1.186 28 A CA 1.951 54.200 52.037 0.354 0.000 0.620 28 A CB -0.968 18.239 19.000 0.345 0.000 0.822 28 A HN 0.478 nan 8.150 nan 0.000 0.443 29 A N -1.351 121.504 122.820 0.059 0.000 1.940 29 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 29 A C 2.137 179.773 177.584 0.088 0.000 1.176 29 A CA 1.871 53.903 52.037 -0.009 0.000 0.631 29 A CB -0.811 18.099 19.000 -0.151 0.000 0.814 29 A HN 0.830 nan 8.150 nan 0.000 0.446 30 Y N -0.491 119.825 120.300 0.027 0.000 2.109 30 Y HA -0.174 4.375 4.550 -0.002 0.000 0.285 30 Y C 1.893 177.759 175.900 -0.057 0.000 1.131 30 Y CA 1.681 59.773 58.100 -0.013 0.000 1.121 30 Y CB -0.808 37.684 38.460 0.054 0.000 0.987 30 Y HN 0.238 nan 8.280 nan 0.000 0.495 31 F N 0.933 120.733 119.950 -0.250 0.000 2.161 31 F HA -0.140 4.386 4.527 -0.002 0.000 0.300 31 F C 2.494 178.207 175.800 -0.146 0.000 1.089 31 F CA 1.877 59.699 58.000 -0.298 0.000 1.282 31 F CB -0.834 38.141 39.000 -0.042 0.000 1.010 31 F HN 0.148 nan 8.300 nan 0.000 0.485 32 E N 0.373 120.646 120.200 0.122 0.000 2.110 32 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 32 E C 1.724 178.340 176.600 0.026 0.000 0.988 32 E CA 1.592 58.044 56.400 0.086 0.000 0.804 32 E CB -0.251 29.498 29.700 0.082 0.000 0.745 32 E HN 0.429 nan 8.360 nan 0.000 0.458 33 D N -0.813 119.577 120.400 -0.018 0.000 2.162 33 D HA -0.065 4.574 4.640 -0.002 0.000 0.203 33 D C 1.677 177.945 176.300 -0.053 0.000 0.967 33 D CA 0.615 54.600 54.000 -0.026 0.000 0.840 33 D CB -0.045 40.746 40.800 -0.014 0.000 0.972 33 D HN 0.226 nan 8.370 nan 0.000 0.482 34 L N -0.415 120.731 121.223 -0.128 0.000 2.549 34 L HA 0.092 4.431 4.340 -0.002 0.000 0.229 34 L C 1.711 178.560 176.870 -0.035 0.000 1.158 34 L CA 0.943 55.713 54.840 -0.117 0.000 0.842 34 L CB -0.572 41.348 42.059 -0.232 0.000 0.952 34 L HN 0.469 nan 8.230 nan 0.000 0.452 35 G N 0.365 109.163 108.800 -0.004 0.000 2.159 35 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.256 35 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.256 35 G C 0.278 175.200 174.900 0.037 0.000 0.977 35 G CA -0.117 44.997 45.100 0.024 0.000 0.652 35 G HN 0.306 nan 8.290 nan 0.000 0.531 36 L N 0.890 122.143 121.223 0.050 0.000 2.387 36 L HA 0.354 4.693 4.340 -0.002 0.000 0.267 36 L C 1.541 178.477 176.870 0.111 0.000 1.197 36 L CA -0.363 54.520 54.840 0.073 0.000 1.070 36 L CB 0.448 42.540 42.059 0.056 0.000 1.349 36 L HN 0.213 nan 8.230 nan 0.000 0.422 37 E N 1.896 122.136 120.200 0.067 0.000 2.268 37 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 37 E C 1.984 178.624 176.600 0.067 0.000 0.995 37 E CA 0.998 57.439 56.400 0.069 0.000 0.836 37 E CB 0.225 29.948 29.700 0.038 0.000 0.763 37 E HN 0.888 nan 8.360 nan 0.000 0.491 38 G N 0.512 109.338 108.800 0.043 0.000 2.404 38 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.214 38 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.214 38 G C 1.173 176.070 174.900 -0.005 0.000 1.189 38 G CA 0.239 45.334 45.100 -0.008 0.000 0.789 38 G HN 0.133 nan 8.290 nan 0.000 0.533 39 F N 1.958 121.786 119.950 -0.204 0.000 2.095 39 F HA -0.022 4.504 4.527 -0.002 0.000 0.298 39 F C 3.111 178.855 175.800 -0.094 0.000 1.104 39 F CA 1.136 58.907 58.000 -0.382 0.000 1.232 39 F CB -0.516 37.773 39.000 -1.185 0.000 0.987 39 F HN 0.239 nan 8.300 nan 0.000 0.475 40 A N 0.276 123.226 122.820 0.217 0.000 1.892 40 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 40 A C 2.135 179.855 177.584 0.228 0.000 1.188 40 A CA 2.222 54.421 52.037 0.270 0.000 0.631 40 A CB -0.964 18.172 19.000 0.227 0.000 0.822 40 A HN 0.380 nan 8.150 nan 0.000 0.447 41 N N -1.410 117.389 118.700 0.164 0.000 2.043 41 N HA -0.207 4.532 4.740 -0.002 0.000 0.193 41 N C 1.375 176.974 175.510 0.148 0.000 1.037 41 N CA 1.575 54.702 53.050 0.128 0.000 0.851 41 N CB -0.655 37.878 38.487 0.078 0.000 1.027 41 N HN 0.746 nan 8.380 nan 0.000 0.422 42 W N 1.292 122.568 121.300 -0.040 0.000 2.318 42 W HA -0.165 4.494 4.660 -0.001 0.000 0.313 42 W C 2.150 178.660 176.519 -0.015 0.000 1.221 42 W CA 1.461 58.770 57.345 -0.060 0.000 1.266 42 W CB -0.101 29.282 29.460 -0.128 0.000 1.150 42 W HN 0.008 nan 8.180 nan 0.000 0.496 43 M N 0.285 120.156 119.600 0.451 0.000 2.159 43 M HA -0.191 4.288 4.480 -0.002 0.000 0.263 43 M C 1.764 178.176 176.300 0.188 0.000 1.063 43 M CA 1.800 57.325 55.300 0.374 0.000 1.110 43 M CB -1.418 31.469 32.600 0.478 0.000 1.374 43 M HN 0.078 nan 8.290 nan 0.000 0.411 44 K N 0.017 120.523 120.400 0.177 0.000 2.097 44 K HA -0.008 4.311 4.320 -0.002 0.000 0.205 44 K C 2.111 178.692 176.600 -0.032 0.000 1.050 44 K CA 1.321 57.682 56.287 0.123 0.000 0.938 44 K CB -0.264 32.324 32.500 0.145 0.000 0.718 44 K HN 0.275 nan 8.250 nan 0.000 0.442 45 A N 1.222 123.976 122.820 -0.110 0.000 1.972 45 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 45 A C 2.158 179.550 177.584 -0.321 0.000 1.169 45 A CA 1.549 53.452 52.037 -0.223 0.000 0.635 45 A CB -0.397 18.424 19.000 -0.299 0.000 0.810 45 A HN 0.206 nan 8.150 nan 0.000 0.446 46 Q N -0.229 119.323 119.800 -0.415 0.000 2.123 46 Q HA 0.057 4.396 4.340 -0.002 0.000 0.199 46 Q C 2.061 177.850 176.000 -0.353 0.000 0.966 46 Q CA 1.824 57.294 55.803 -0.555 0.000 0.845 46 Q CB -0.617 27.616 28.738 -0.840 0.000 0.907 46 Q HN 0.546 nan 8.270 nan 0.000 0.439 47 A N 0.492 123.230 122.820 -0.136 0.000 1.883 47 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 47 A C 1.961 179.497 177.584 -0.081 0.000 1.186 47 A CA 1.847 53.884 52.037 -0.000 0.000 0.624 47 A CB -0.658 18.378 19.000 0.061 0.000 0.822 47 A HN 0.549 nan 8.150 nan 0.000 0.444 48 E N -0.876 119.247 120.200 -0.129 0.000 2.077 48 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 48 E C 2.088 178.596 176.600 -0.153 0.000 0.989 48 E CA 1.161 57.483 56.400 -0.130 0.000 0.800 48 E CB -0.144 29.479 29.700 -0.128 0.000 0.746 48 E HN 0.810 nan 8.360 nan 0.000 0.452 49 E N 0.719 120.787 120.200 -0.220 0.000 2.085 49 E HA -0.235 4.113 4.350 -0.002 0.000 0.194 49 E C 1.841 178.188 176.600 -0.421 0.000 0.994 49 E CA 1.022 57.242 56.400 -0.299 0.000 0.801 49 E CB 0.196 29.692 29.700 -0.341 0.000 0.743 49 E HN 0.150 nan 8.360 nan 0.000 0.453 50 E N 0.530 120.560 120.200 -0.282 0.000 2.077 50 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 50 E C 2.265 178.876 176.600 0.018 0.000 0.989 50 E CA 0.821 57.150 56.400 -0.119 0.000 0.800 50 E CB -0.282 29.478 29.700 0.100 0.000 0.746 50 E HN 0.472 nan 8.360 nan 0.000 0.452 51 I N 1.015 121.582 120.570 -0.005 0.000 2.208 51 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 51 I C 2.508 178.659 176.117 0.057 0.000 1.097 51 I CA 1.389 62.706 61.300 0.028 0.000 1.363 51 I CB -0.691 37.296 38.000 -0.022 0.000 1.051 51 I HN 0.129 nan 8.210 nan 0.000 0.413 52 G N -0.064 108.740 108.800 0.006 0.000 2.446 52 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.217 52 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.217 52 G C 1.387 176.427 174.900 0.234 0.000 1.168 52 G CA 1.014 46.146 45.100 0.053 0.000 0.771 52 G HN 0.482 nan 8.290 nan 0.000 0.551 53 H N 0.529 119.763 119.070 0.272 0.000 2.352 53 H HA 0.010 4.565 4.556 -0.002 0.000 0.299 53 H C 3.013 178.688 175.328 0.577 0.000 1.097 53 H CA 0.545 56.913 56.048 0.532 0.000 1.311 53 H CB 0.057 30.225 29.762 0.676 0.000 1.377 53 H HN 0.443 nan 8.280 nan 0.000 0.504 54 A N 1.267 124.380 122.820 0.488 0.000 1.883 54 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 54 A C 2.378 180.204 177.584 0.403 0.000 1.186 54 A CA 1.462 53.731 52.037 0.388 0.000 0.624 54 A CB -0.886 18.251 19.000 0.229 0.000 0.822 54 A HN 0.289 nan 8.150 nan 0.000 0.444 55 L N -1.188 120.196 121.223 0.269 0.000 2.131 55 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 55 L C 2.814 179.855 176.870 0.285 0.000 1.092 55 L CA 1.428 56.381 54.840 0.189 0.000 0.759 55 L CB -0.435 41.640 42.059 0.026 0.000 0.903 55 L HN 0.354 nan 8.230 nan 0.000 0.435 56 R N -0.753 119.943 120.500 0.327 0.000 2.083 56 R HA -0.181 4.158 4.340 -0.002 0.000 0.237 56 R C 2.268 178.815 176.300 0.412 0.000 1.137 56 R CA 1.744 58.041 56.100 0.328 0.000 0.951 56 R CB -0.459 30.024 30.300 0.305 0.000 0.851 56 R HN 0.188 nan 8.270 nan 0.000 0.434 57 F N -0.849 119.372 119.950 0.452 0.000 2.134 57 F HA -0.246 4.280 4.527 -0.002 0.000 0.299 57 F C 2.323 178.262 175.800 0.232 0.000 1.097 57 F CA 1.405 59.607 58.000 0.338 0.000 1.264 57 F CB -0.602 38.529 39.000 0.219 0.000 1.001 57 F HN 0.048 nan 8.300 nan 0.000 0.479 58 Y N 1.675 122.156 120.300 0.301 0.000 2.097 58 Y HA -0.300 4.249 4.550 -0.002 0.000 0.282 58 Y C 2.285 178.307 175.900 0.202 0.000 1.152 58 Y CA 1.879 60.108 58.100 0.215 0.000 1.136 58 Y CB -0.929 37.666 38.460 0.225 0.000 0.975 58 Y HN -0.029 nan 8.280 nan 0.000 0.498 59 N N -0.636 118.376 118.700 0.520 0.000 2.104 59 N HA -0.257 4.482 4.740 -0.002 0.000 0.190 59 N C 1.802 177.364 175.510 0.086 0.000 1.024 59 N CA 1.824 55.062 53.050 0.313 0.000 0.853 59 N CB -1.112 37.503 38.487 0.213 0.000 1.008 59 N HN 0.572 nan 8.380 nan 0.000 0.424 60 Y N 1.472 121.692 120.300 -0.132 0.000 2.163 60 Y HA -0.031 4.518 4.550 -0.001 0.000 0.288 60 Y C 2.241 177.944 175.900 -0.329 0.000 1.136 60 Y CA 1.098 58.941 58.100 -0.429 0.000 1.147 60 Y CB -0.439 37.236 38.460 -1.308 0.000 0.987 60 Y HN -0.075 nan 8.280 nan 0.000 0.509 61 I N -0.847 119.512 120.570 -0.353 0.000 2.194 61 I HA -0.386 3.783 4.170 -0.002 0.000 0.246 61 I C 1.731 177.539 176.117 -0.515 0.000 1.093 61 I CA 1.722 62.756 61.300 -0.443 0.000 1.355 61 I CB -0.504 37.255 38.000 -0.402 0.000 1.046 61 I HN 0.205 nan 8.210 nan 0.000 0.413 62 Y N 0.362 120.489 120.300 -0.287 0.000 2.337 62 Y HA -0.165 4.383 4.550 -0.002 0.000 0.293 62 Y C 2.286 178.048 175.900 -0.231 0.000 1.123 62 Y CA 0.911 58.867 58.100 -0.239 0.000 1.201 62 Y CB -0.417 37.921 38.460 -0.205 0.000 1.011 62 Y HN 0.176 nan 8.280 nan 0.000 0.545 63 D N -0.177 120.134 120.400 -0.150 0.000 2.178 63 D HA -0.110 4.529 4.640 -0.002 0.000 0.201 63 D C 1.553 177.693 176.300 -0.267 0.000 0.980 63 D CA 0.947 54.836 54.000 -0.186 0.000 0.842 63 D CB -0.022 40.651 40.800 -0.211 0.000 0.948 63 D HN 0.177 nan 8.370 nan 0.000 0.472 64 R N 0.688 120.919 120.500 -0.448 0.000 2.335 64 R HA 0.055 4.394 4.340 -0.002 0.000 0.223 64 R C 0.325 176.491 176.300 -0.224 0.000 0.940 64 R CA -0.193 55.683 56.100 -0.374 0.000 1.086 64 R CB -0.796 29.192 30.300 -0.520 0.000 1.073 64 R HN 0.087 nan 8.270 nan 0.000 0.504 65 N N -1.152 117.446 118.700 -0.170 0.000 2.878 65 N HA -0.143 4.596 4.740 -0.002 0.000 0.247 65 N C 0.347 175.780 175.510 -0.127 0.000 1.021 65 N CA 1.095 54.086 53.050 -0.098 0.000 0.873 65 N CB -0.924 37.523 38.487 -0.068 0.000 1.128 65 N HN 0.465 nan 8.380 nan 0.000 0.571 66 G N -0.253 108.407 108.800 -0.234 0.000 2.508 66 G HA2 0.535 4.494 3.960 -0.002 0.000 0.278 66 G HA3 0.535 4.494 3.960 -0.002 0.000 0.278 66 G C -0.315 174.351 174.900 -0.391 0.000 1.389 66 G CA -0.113 44.825 45.100 -0.271 0.000 1.050 66 G HN 0.377 nan 8.290 nan 0.000 0.522 67 R N -1.135 119.134 120.500 -0.384 0.000 2.502 67 R HA 0.474 4.813 4.340 -0.002 0.000 0.300 67 R C -0.987 175.083 176.300 -0.383 0.000 0.984 67 R CA -0.483 55.400 56.100 -0.363 0.000 0.882 67 R CB 1.498 31.720 30.300 -0.130 0.000 1.180 67 R HN 0.329 nan 8.270 nan 0.000 0.444 68 V N 3.811 123.430 119.914 -0.491 0.000 2.715 68 V HA 0.224 4.343 4.120 -0.002 0.000 0.299 68 V C 0.118 176.161 176.094 -0.084 0.000 1.054 68 V CA 0.114 62.255 62.300 -0.265 0.000 1.077 68 V CB 1.297 32.981 31.823 -0.230 0.000 0.972 68 V HN 0.816 nan 8.190 nan 0.000 0.484 69 E N 4.404 124.579 120.200 -0.042 0.000 2.244 69 E HA 0.450 4.799 4.350 -0.002 0.000 0.260 69 E C -1.323 175.290 176.600 0.022 0.000 0.884 69 E CA -0.679 55.719 56.400 -0.002 0.000 0.777 69 E CB 1.259 30.950 29.700 -0.014 0.000 1.197 69 E HN 0.606 nan 8.360 nan 0.000 0.416 70 L N 3.577 124.826 121.223 0.044 0.000 2.371 70 L HA 0.413 4.752 4.340 -0.002 0.000 0.272 70 L C 0.107 176.997 176.870 0.033 0.000 1.124 70 L CA -0.434 54.436 54.840 0.049 0.000 0.816 70 L CB 0.605 42.703 42.059 0.065 0.000 1.129 70 L HN 0.506 nan 8.230 nan 0.000 0.448 71 D N 0.438 120.858 120.400 0.033 0.000 2.423 71 D HA 0.150 4.789 4.640 -0.002 0.000 0.235 71 D C -0.489 175.831 176.300 0.033 0.000 1.011 71 D CA -0.636 53.380 54.000 0.027 0.000 0.963 71 D CB 1.625 42.438 40.800 0.022 0.000 1.349 71 D HN 0.491 nan 8.370 nan 0.000 0.508 72 E N 0.707 120.925 120.200 0.029 0.000 2.708 72 E HA -0.067 4.282 4.350 -0.002 0.000 0.260 72 E C -0.588 176.048 176.600 0.059 0.000 0.937 72 E CA 0.313 56.736 56.400 0.038 0.000 0.953 72 E CB 0.269 29.988 29.700 0.032 0.000 0.915 72 E HN 0.286 nan 8.360 nan 0.000 0.487 73 I N 7.532 128.149 120.570 0.079 0.000 2.297 73 I HA 0.216 4.385 4.170 -0.002 0.000 0.291 73 I C -1.897 174.357 176.117 0.229 0.000 1.033 73 I CA -2.249 59.147 61.300 0.160 0.000 1.253 73 I CB 1.019 39.079 38.000 0.100 0.000 1.396 73 I HN 0.518 nan 8.210 nan 0.000 0.476 74 P HA -0.042 nan 4.420 nan 0.000 0.267 74 P C -0.467 177.029 177.300 0.326 0.000 1.200 74 P CA -0.395 62.786 63.100 0.136 0.000 0.772 74 P CB 0.443 32.075 31.700 -0.113 0.000 0.855 75 K N 4.537 125.067 120.400 0.217 0.000 2.447 75 K HA 0.107 4.426 4.320 -0.002 0.000 0.281 75 K C -1.947 174.767 176.600 0.191 0.000 1.031 75 K CA -1.154 55.251 56.287 0.197 0.000 1.019 75 K CB -0.217 32.334 32.500 0.085 0.000 0.918 75 K HN 0.319 nan 8.250 nan 0.000 0.476 76 P HA 0.252 nan 4.420 nan 0.000 0.276 76 P C -2.612 174.638 177.300 -0.082 0.000 1.252 76 P CA -1.513 61.629 63.100 0.070 0.000 0.802 76 P CB 0.021 31.586 31.700 -0.225 0.000 1.035 77 P HA 0.058 nan 4.420 nan 0.000 0.268 77 P C 0.919 177.917 177.300 -0.504 0.000 1.208 77 P CA 0.054 62.924 63.100 -0.384 0.000 0.777 77 P CB 0.517 31.850 31.700 -0.611 0.000 0.875 78 K N 1.043 121.135 120.400 -0.514 0.000 2.243 78 K HA 0.015 4.334 4.320 -0.002 0.000 0.201 78 K C 0.379 176.664 176.600 -0.525 0.000 1.051 78 K CA 1.071 57.118 56.287 -0.399 0.000 0.970 78 K CB 0.405 32.745 32.500 -0.266 0.000 0.755 78 K HN 0.500 nan 8.250 nan 0.000 0.465 79 E N -1.264 118.327 120.200 -1.016 0.000 2.401 79 E HA 0.194 4.543 4.350 -0.002 0.000 0.280 79 E C -1.819 174.000 176.600 -1.300 0.000 1.039 79 E CA -0.813 55.073 56.400 -0.856 0.000 0.814 79 E CB 1.321 30.750 29.700 -0.451 0.000 1.275 79 E HN 0.028 nan 8.360 nan 0.000 0.448 80 W N 1.096 121.921 121.300 -0.791 0.000 3.083 80 W HA 0.242 4.900 4.660 -0.002 0.000 0.333 80 W C 0.803 177.143 176.519 -0.299 0.000 1.217 80 W CA -0.447 56.555 57.345 -0.572 0.000 1.170 80 W CB 1.513 30.543 29.460 -0.717 0.000 1.437 80 W HN 0.623 nan 8.180 nan 0.000 0.557 81 E N 0.868 121.106 120.200 0.064 0.000 2.204 81 E HA -0.088 4.261 4.350 -0.002 0.000 0.195 81 E C 0.761 177.435 176.600 0.124 0.000 0.990 81 E CA 1.294 57.732 56.400 0.064 0.000 0.821 81 E CB 0.333 30.066 29.700 0.055 0.000 0.750 81 E HN 0.371 nan 8.360 nan 0.000 0.477 82 S N -2.665 113.146 115.700 0.184 0.000 2.611 82 S HA 0.242 4.711 4.470 -0.002 0.000 0.270 82 S C -2.692 172.049 174.600 0.234 0.000 1.131 82 S CA -1.106 57.212 58.200 0.196 0.000 0.826 82 S CB 1.789 65.058 63.200 0.115 0.000 1.095 82 S HN -0.343 nan 8.310 nan 0.000 0.461 83 P HA -0.134 nan 4.420 nan 0.000 0.215 83 P C 1.796 179.257 177.300 0.268 0.000 1.163 83 P CA 1.130 64.377 63.100 0.245 0.000 0.894 83 P CB -0.062 31.675 31.700 0.060 0.000 0.791 84 L N -0.417 120.896 121.223 0.149 0.000 2.043 84 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 84 L C 2.020 178.995 176.870 0.175 0.000 1.075 84 L CA 2.084 57.008 54.840 0.140 0.000 0.752 84 L CB -1.088 41.022 42.059 0.084 0.000 0.891 84 L HN -0.168 nan 8.230 nan 0.000 0.432 85 K N -0.482 120.007 120.400 0.148 0.000 2.057 85 K HA -0.018 4.301 4.320 -0.002 0.000 0.206 85 K C 2.087 178.714 176.600 0.044 0.000 1.050 85 K CA 1.260 57.629 56.287 0.136 0.000 0.935 85 K CB -0.543 32.054 32.500 0.162 0.000 0.715 85 K HN 0.483 nan 8.250 nan 0.000 0.439 86 A N 0.448 123.202 122.820 -0.110 0.000 1.940 86 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 86 A C 2.041 179.451 177.584 -0.290 0.000 1.176 86 A CA 1.374 53.021 52.037 -0.651 0.000 0.631 86 A CB -0.735 17.904 19.000 -0.602 0.000 0.814 86 A HN 0.239 nan 8.150 nan 0.000 0.446 87 F N -0.160 119.771 119.950 -0.033 0.000 2.456 87 F HA -0.029 4.497 4.527 -0.002 0.000 0.298 87 F C 2.360 178.216 175.800 0.093 0.000 1.104 87 F CA 1.291 59.326 58.000 0.058 0.000 1.435 87 F CB -0.016 39.034 39.000 0.083 0.000 1.078 87 F HN 0.306 nan 8.300 nan 0.000 0.546 88 E N 0.276 120.616 120.200 0.233 0.000 2.047 88 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 88 E C 2.444 179.159 176.600 0.192 0.000 0.987 88 E CA 1.000 57.541 56.400 0.235 0.000 0.799 88 E CB -0.337 29.478 29.700 0.191 0.000 0.752 88 E HN 0.346 nan 8.360 nan 0.000 0.449 89 A N 1.719 124.594 122.820 0.093 0.000 1.884 89 A HA -0.268 4.051 4.320 -0.002 0.000 0.219 89 A C 2.429 180.055 177.584 0.069 0.000 1.197 89 A CA 2.208 54.296 52.037 0.084 0.000 0.637 89 A CB -1.004 18.027 19.000 0.052 0.000 0.827 89 A HN 0.318 nan 8.150 nan 0.000 0.450 90 A N -1.796 121.005 122.820 -0.032 0.000 1.877 90 A HA -0.140 4.178 4.320 -0.002 0.000 0.216 90 A C 2.165 179.913 177.584 0.274 0.000 1.186 90 A CA 1.816 53.876 52.037 0.039 0.000 0.620 90 A CB -0.942 18.009 19.000 -0.082 0.000 0.822 90 A HN 0.706 nan 8.150 nan 0.000 0.443 91 Y N 0.878 121.267 120.300 0.148 0.000 2.193 91 Y HA -0.231 4.318 4.550 -0.002 0.000 0.285 91 Y C 2.444 178.445 175.900 0.168 0.000 1.166 91 Y CA 2.067 60.273 58.100 0.176 0.000 1.181 91 Y CB -0.194 38.366 38.460 0.167 0.000 0.976 91 Y HN 0.557 nan 8.280 nan 0.000 0.520 92 E N -1.336 118.955 120.200 0.152 0.000 2.158 92 E HA -0.255 4.094 4.350 -0.002 0.000 0.191 92 E C 1.985 178.649 176.600 0.107 0.000 0.982 92 E CA 1.251 57.677 56.400 0.042 0.000 0.823 92 E CB -0.547 29.202 29.700 0.082 0.000 0.766 92 E HN 0.702 nan 8.360 nan 0.000 0.468 93 H N 0.840 119.975 119.070 0.109 0.000 2.353 93 H HA -0.048 4.506 4.556 -0.002 0.000 0.300 93 H C 1.952 177.423 175.328 0.237 0.000 1.090 93 H CA 2.022 58.183 56.048 0.188 0.000 1.327 93 H CB 0.254 30.091 29.762 0.125 0.000 1.383 93 H HN 0.077 nan 8.280 nan 0.000 0.508 94 E N 0.748 121.090 120.200 0.237 0.000 2.110 94 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 94 E C 2.077 178.679 176.600 0.002 0.000 0.988 94 E CA 0.865 57.365 56.400 0.168 0.000 0.804 94 E CB -0.035 29.821 29.700 0.260 0.000 0.745 94 E HN 0.562 nan 8.360 nan 0.000 0.458 95 K N -0.053 120.312 120.400 -0.059 0.000 2.057 95 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 95 K C 2.116 178.677 176.600 -0.066 0.000 1.050 95 K CA 0.926 57.144 56.287 -0.114 0.000 0.935 95 K CB -0.345 32.048 32.500 -0.179 0.000 0.715 95 K HN 0.081 nan 8.250 nan 0.000 0.439 96 F N 2.343 122.188 119.950 -0.176 0.000 2.126 96 F HA -0.238 4.288 4.527 -0.002 0.000 0.299 96 F C 1.881 177.553 175.800 -0.214 0.000 1.096 96 F CA 1.227 59.115 58.000 -0.187 0.000 1.255 96 F CB -0.151 38.725 39.000 -0.207 0.000 0.997 96 F HN -0.128 nan 8.300 nan 0.000 0.479 97 I N 0.210 120.509 120.570 -0.452 0.000 2.179 97 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 97 I C 2.531 178.405 176.117 -0.405 0.000 1.088 97 I CA 1.587 62.604 61.300 -0.472 0.000 1.357 97 I CB -1.683 36.216 38.000 -0.170 0.000 1.051 97 I HN 0.172 nan 8.210 nan 0.000 0.409 98 S N 0.622 116.115 115.700 -0.344 0.000 2.359 98 S HA -0.265 4.204 4.470 -0.002 0.000 0.223 98 S C 2.027 176.181 174.600 -0.744 0.000 1.039 98 S CA 1.634 59.514 58.200 -0.532 0.000 1.042 98 S CB -0.351 62.560 63.200 -0.481 0.000 0.915 98 S HN 0.403 nan 8.310 nan 0.000 0.439 99 K N 1.131 121.245 120.400 -0.476 0.000 2.063 99 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 99 K C 2.245 178.694 176.600 -0.252 0.000 1.048 99 K CA 1.498 57.624 56.287 -0.269 0.000 0.928 99 K CB -0.275 32.166 32.500 -0.098 0.000 0.713 99 K HN 0.251 nan 8.250 nan 0.000 0.442 100 S N 1.219 116.680 115.700 -0.399 0.000 2.374 100 S HA -0.160 4.308 4.470 -0.002 0.000 0.227 100 S C 1.900 176.373 174.600 -0.212 0.000 1.037 100 S CA 1.347 59.341 58.200 -0.344 0.000 1.024 100 S CB -0.196 62.704 63.200 -0.500 0.000 0.861 100 S HN 0.261 nan 8.310 nan 0.000 0.456 101 I N 0.570 120.995 120.570 -0.242 0.000 2.163 101 I HA -0.114 4.055 4.170 -0.002 0.000 0.240 101 I C 2.134 178.259 176.117 0.013 0.000 1.081 101 I CA 1.351 62.578 61.300 -0.122 0.000 1.353 101 I CB -1.701 36.218 38.000 -0.136 0.000 1.054 101 I HN 0.251 nan 8.210 nan 0.000 0.407 102 Y N 1.688 121.956 120.300 -0.053 0.000 2.139 102 Y HA -0.242 4.306 4.550 -0.002 0.000 0.282 102 Y C 2.673 178.548 175.900 -0.041 0.000 1.179 102 Y CA 1.046 59.120 58.100 -0.042 0.000 1.161 102 Y CB -1.240 37.195 38.460 -0.041 0.000 0.970 102 Y HN 0.373 nan 8.280 nan 0.000 0.511 103 E N -0.382 119.878 120.200 0.101 0.000 2.072 103 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 103 E C 2.321 178.938 176.600 0.028 0.000 0.985 103 E CA 0.703 57.129 56.400 0.043 0.000 0.801 103 E CB -0.360 29.341 29.700 0.001 0.000 0.750 103 E HN 0.378 nan 8.360 nan 0.000 0.452 104 L N 0.464 121.699 121.223 0.020 0.000 2.093 104 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 104 L C 2.438 179.336 176.870 0.046 0.000 1.085 104 L CA 0.917 55.777 54.840 0.033 0.000 0.755 104 L CB -0.247 41.838 42.059 0.043 0.000 0.904 104 L HN 0.142 nan 8.230 nan 0.000 0.435 105 A N -0.326 122.529 122.820 0.057 0.000 1.902 105 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 105 A C 2.433 180.028 177.584 0.018 0.000 1.181 105 A CA 1.735 53.800 52.037 0.046 0.000 0.623 105 A CB -0.734 18.311 19.000 0.074 0.000 0.818 105 A HN 0.485 nan 8.150 nan 0.000 0.443 106 A N -0.640 122.193 122.820 0.021 0.000 1.902 106 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 106 A C 2.090 179.669 177.584 -0.009 0.000 1.181 106 A CA 1.687 53.722 52.037 -0.002 0.000 0.623 106 A CB -0.639 18.362 19.000 0.002 0.000 0.818 106 A HN 0.586 nan 8.150 nan 0.000 0.443 107 L N -0.015 121.210 121.223 0.002 0.000 2.013 107 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 107 L C 2.735 179.599 176.870 -0.010 0.000 1.073 107 L CA 2.297 57.137 54.840 -0.000 0.000 0.753 107 L CB -0.986 41.079 42.059 0.011 0.000 0.890 107 L HN 0.385 nan 8.230 nan 0.000 0.432 108 A N -1.084 121.732 122.820 -0.006 0.000 1.902 108 A HA -0.242 4.076 4.320 -0.002 0.000 0.217 108 A C 2.172 179.704 177.584 -0.086 0.000 1.181 108 A CA 1.857 53.880 52.037 -0.024 0.000 0.623 108 A CB -0.622 18.376 19.000 -0.004 0.000 0.818 108 A HN 0.601 nan 8.150 nan 0.000 0.443 109 E N -0.693 119.454 120.200 -0.089 0.000 2.031 109 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 109 E C 2.126 178.662 176.600 -0.107 0.000 0.994 109 E CA 1.048 57.370 56.400 -0.131 0.000 0.800 109 E CB -0.199 29.444 29.700 -0.094 0.000 0.752 109 E HN 0.696 nan 8.360 nan 0.000 0.447 110 E N 1.006 121.170 120.200 -0.061 0.000 2.086 110 E HA -0.264 4.085 4.350 -0.002 0.000 0.200 110 E C 1.445 178.019 176.600 -0.044 0.000 1.012 110 E CA 1.396 57.771 56.400 -0.043 0.000 0.812 110 E CB 0.015 29.700 29.700 -0.024 0.000 0.743 110 E HN 0.343 nan 8.360 nan 0.000 0.453 111 E N 0.044 120.217 120.200 -0.044 0.000 2.502 111 E HA -0.032 4.317 4.350 -0.002 0.000 0.194 111 E C -0.048 176.524 176.600 -0.046 0.000 1.062 111 E CA 0.018 56.400 56.400 -0.030 0.000 0.867 111 E CB 0.042 29.736 29.700 -0.011 0.000 0.888 111 E HN 0.179 nan 8.360 nan 0.000 0.510 112 K N 1.521 121.851 120.400 -0.116 0.000 3.071 112 K HA -0.168 4.151 4.320 -0.002 0.000 0.265 112 K C -0.389 176.117 176.600 -0.156 0.000 1.060 112 K CA 0.690 56.854 56.287 -0.205 0.000 0.767 112 K CB -0.984 31.495 32.500 -0.035 0.000 1.241 112 K HN 0.086 nan 8.250 nan 0.000 0.486 113 D N 0.072 120.391 120.400 -0.134 0.000 2.564 113 D HA 0.110 4.749 4.640 -0.002 0.000 0.226 113 D C 0.625 176.922 176.300 -0.004 0.000 1.149 113 D CA -0.357 53.641 54.000 -0.004 0.000 0.994 113 D CB 0.006 40.825 40.800 0.031 0.000 1.029 113 D HN 0.188 nan 8.370 nan 0.000 0.517 114 Y N 0.932 121.269 120.300 0.061 0.000 2.193 114 Y HA -0.259 4.289 4.550 -0.002 0.000 0.285 114 Y C 2.603 178.555 175.900 0.086 0.000 1.166 114 Y CA 1.371 59.508 58.100 0.062 0.000 1.181 114 Y CB -0.191 38.299 38.460 0.050 0.000 0.976 114 Y HN 0.286 nan 8.280 nan 0.000 0.520 115 S N -0.956 114.900 115.700 0.260 0.000 2.368 115 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 115 S C 2.008 176.746 174.600 0.229 0.000 1.030 115 S CA 1.793 60.144 58.200 0.251 0.000 0.999 115 S CB -0.700 62.659 63.200 0.265 0.000 0.844 115 S HN 0.477 nan 8.310 nan 0.000 0.459 116 T N 1.689 116.361 114.554 0.197 0.000 2.904 116 T HA 0.002 4.351 4.350 -0.002 0.000 0.267 116 T C 1.886 176.631 174.700 0.076 0.000 1.059 116 T CA 1.180 63.337 62.100 0.094 0.000 1.137 116 T CB -0.163 68.794 68.868 0.148 0.000 0.879 116 T HN 0.227 nan 8.240 nan 0.000 0.467 117 R N 1.914 122.455 120.500 0.068 0.000 2.092 117 R HA 0.181 4.520 4.340 -0.002 0.000 0.231 117 R C 2.319 178.654 176.300 0.057 0.000 1.119 117 R CA 1.501 57.625 56.100 0.039 0.000 0.970 117 R CB -0.891 29.403 30.300 -0.010 0.000 0.864 117 R HN 0.305 nan 8.270 nan 0.000 0.440 118 A N 0.032 122.913 122.820 0.101 0.000 1.902 118 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 118 A C 2.117 179.754 177.584 0.088 0.000 1.181 118 A CA 1.419 53.520 52.037 0.107 0.000 0.623 118 A CB -0.935 18.151 19.000 0.143 0.000 0.818 118 A HN 0.530 nan 8.150 nan 0.000 0.443 119 F N 0.685 120.569 119.950 -0.110 0.000 2.161 119 F HA -0.127 4.399 4.527 -0.001 0.000 0.300 119 F C 1.691 177.444 175.800 -0.078 0.000 1.089 119 F CA 1.613 59.482 58.000 -0.217 0.000 1.282 119 F CB -0.255 38.281 39.000 -0.774 0.000 1.010 119 F HN 0.130 nan 8.300 nan 0.000 0.485 120 L N 0.095 121.147 121.223 -0.287 0.000 2.275 120 L HA -0.145 4.194 4.340 -0.002 0.000 0.215 120 L C 2.320 179.142 176.870 -0.080 0.000 1.119 120 L CA 1.224 55.909 54.840 -0.259 0.000 0.790 120 L CB -0.735 41.283 42.059 -0.069 0.000 0.919 120 L HN 0.153 nan 8.230 nan 0.000 0.443 121 E N -0.036 120.138 120.200 -0.044 0.000 2.130 121 E HA -0.300 4.049 4.350 -0.002 0.000 0.196 121 E C 1.905 178.481 176.600 -0.041 0.000 0.998 121 E CA 1.673 58.065 56.400 -0.013 0.000 0.806 121 E CB -0.259 29.449 29.700 0.012 0.000 0.738 121 E HN 0.465 nan 8.360 nan 0.000 0.459 122 W N -0.751 120.407 121.300 -0.238 0.000 2.363 122 W HA -0.135 4.524 4.660 -0.001 0.000 0.296 122 W C 1.429 177.686 176.519 -0.438 0.000 1.212 122 W CA 1.479 58.618 57.345 -0.343 0.000 1.260 122 W CB -0.266 28.928 29.460 -0.443 0.000 1.131 122 W HN 0.085 nan 8.180 nan 0.000 0.530 123 F N -0.223 119.641 119.950 -0.144 0.000 2.367 123 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 123 F C 2.061 177.719 175.800 -0.237 0.000 1.094 123 F CA 1.009 58.882 58.000 -0.212 0.000 1.409 123 F CB -0.629 38.308 39.000 -0.106 0.000 1.064 123 F HN -0.213 nan 8.300 nan 0.000 0.528 124 I N 0.147 120.711 120.570 -0.010 0.000 2.179 124 I HA -0.322 3.847 4.170 -0.002 0.000 0.242 124 I C 2.087 178.141 176.117 -0.104 0.000 1.088 124 I CA 1.193 62.492 61.300 -0.001 0.000 1.357 124 I CB -0.516 37.527 38.000 0.072 0.000 1.051 124 I HN 0.127 nan 8.210 nan 0.000 0.409 125 N N 0.529 119.094 118.700 -0.224 0.000 2.142 125 N HA -0.220 4.519 4.740 -0.002 0.000 0.186 125 N C 1.861 177.141 175.510 -0.382 0.000 1.023 125 N CA 1.322 54.201 53.050 -0.284 0.000 0.852 125 N CB -0.293 37.993 38.487 -0.334 0.000 0.998 125 N HN 0.372 nan 8.380 nan 0.000 0.424 126 E N 1.334 121.155 120.200 -0.632 0.000 2.110 126 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 126 E C 1.718 178.149 176.600 -0.281 0.000 0.988 126 E CA 1.192 57.207 56.400 -0.641 0.000 0.804 126 E CB -0.067 28.943 29.700 -1.150 0.000 0.745 126 E HN 0.176 nan 8.360 nan 0.000 0.458 127 Q N -0.051 119.636 119.800 -0.188 0.000 2.170 127 Q HA -0.079 4.260 4.340 -0.002 0.000 0.203 127 Q C 2.333 178.318 176.000 -0.025 0.000 0.976 127 Q CA 1.153 56.917 55.803 -0.065 0.000 0.858 127 Q CB -0.306 28.387 28.738 -0.074 0.000 0.907 127 Q HN 0.290 nan 8.270 nan 0.000 0.433 128 V N 1.631 121.518 119.914 -0.044 0.000 2.287 128 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 128 V C 2.467 178.567 176.094 0.009 0.000 1.053 128 V CA 2.050 64.349 62.300 -0.002 0.000 1.027 128 V CB -0.515 31.296 31.823 -0.020 0.000 0.646 128 V HN 0.405 nan 8.190 nan 0.000 0.447 129 E N -0.044 120.133 120.200 -0.039 0.000 2.051 129 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 129 E C 2.228 178.855 176.600 0.045 0.000 0.991 129 E CA 1.393 57.783 56.400 -0.018 0.000 0.799 129 E CB -0.090 29.563 29.700 -0.078 0.000 0.748 129 E HN 0.587 nan 8.360 nan 0.000 0.449 130 E N 0.778 121.010 120.200 0.054 0.000 2.058 130 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 130 E C 2.085 178.808 176.600 0.204 0.000 0.997 130 E CA 1.165 57.645 56.400 0.133 0.000 0.801 130 E CB -0.240 29.551 29.700 0.152 0.000 0.746 130 E HN 0.450 nan 8.360 nan 0.000 0.450 131 E N 0.475 120.793 120.200 0.197 0.000 2.047 131 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 131 E C 2.081 178.856 176.600 0.293 0.000 0.987 131 E CA 0.857 57.442 56.400 0.309 0.000 0.799 131 E CB -0.120 29.743 29.700 0.271 0.000 0.752 131 E HN 0.203 nan 8.360 nan 0.000 0.449 132 A N 1.427 124.356 122.820 0.182 0.000 1.892 132 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 132 A C 2.346 179.997 177.584 0.112 0.000 1.188 132 A CA 2.386 54.493 52.037 0.117 0.000 0.631 132 A CB -0.793 18.252 19.000 0.075 0.000 0.822 132 A HN 0.368 nan 8.150 nan 0.000 0.447 133 S N -0.710 115.084 115.700 0.157 0.000 2.387 133 S HA -0.080 4.388 4.470 -0.002 0.000 0.226 133 S C 1.748 176.490 174.600 0.236 0.000 1.026 133 S CA 1.295 59.614 58.200 0.199 0.000 0.972 133 S CB -0.839 62.521 63.200 0.267 0.000 0.814 133 S HN 0.262 nan 8.310 nan 0.000 0.477 134 V N 2.334 122.427 119.914 0.299 0.000 2.358 134 V HA -0.105 4.013 4.120 -0.002 0.000 0.246 134 V C 2.753 178.920 176.094 0.121 0.000 1.047 134 V CA 2.161 64.657 62.300 0.327 0.000 1.035 134 V CB -0.826 31.253 31.823 0.426 0.000 0.658 134 V HN 0.513 nan 8.190 nan 0.000 0.452 135 K N 0.866 121.230 120.400 -0.059 0.000 2.097 135 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 135 K C 2.174 178.667 176.600 -0.179 0.000 1.049 135 K CA 1.648 57.724 56.287 -0.351 0.000 0.933 135 K CB -0.318 31.922 32.500 -0.433 0.000 0.717 135 K HN 0.363 nan 8.250 nan 0.000 0.442 136 K N 0.245 120.593 120.400 -0.086 0.000 2.063 136 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 136 K C 1.919 178.434 176.600 -0.143 0.000 1.048 136 K CA 1.834 58.068 56.287 -0.089 0.000 0.928 136 K CB -0.132 32.341 32.500 -0.045 0.000 0.713 136 K HN 0.200 nan 8.250 nan 0.000 0.442 137 I N 0.973 121.427 120.570 -0.194 0.000 2.353 137 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 137 I C 2.342 178.219 176.117 -0.401 0.000 1.119 137 I CA 0.463 61.527 61.300 -0.393 0.000 1.417 137 I CB -0.103 37.484 38.000 -0.688 0.000 1.078 137 I HN 0.200 nan 8.210 nan 0.000 0.421 138 L N 0.746 121.824 121.223 -0.242 0.000 2.013 138 L HA -0.301 4.038 4.340 -0.002 0.000 0.212 138 L C 2.103 178.908 176.870 -0.109 0.000 1.073 138 L CA 1.824 56.586 54.840 -0.130 0.000 0.753 138 L CB -0.401 41.613 42.059 -0.076 0.000 0.890 138 L HN 0.272 nan 8.230 nan 0.000 0.432 139 D N -0.129 120.203 120.400 -0.114 0.000 2.117 139 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 139 D C 2.182 178.477 176.300 -0.008 0.000 0.987 139 D CA 1.336 55.300 54.000 -0.060 0.000 0.829 139 D CB -0.065 40.688 40.800 -0.078 0.000 0.961 139 D HN 0.364 nan 8.370 nan 0.000 0.460 140 K N 0.093 120.466 120.400 -0.045 0.000 2.148 140 K HA -0.008 4.311 4.320 -0.002 0.000 0.204 140 K C 2.227 178.862 176.600 0.057 0.000 1.050 140 K CA 0.396 56.708 56.287 0.042 0.000 0.942 140 K CB -0.016 32.465 32.500 -0.031 0.000 0.724 140 K HN 0.132 nan 8.250 nan 0.000 0.446 141 L N 0.782 121.983 121.223 -0.037 0.000 2.141 141 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 141 L C 2.300 179.178 176.870 0.013 0.000 1.094 141 L CA 1.157 55.983 54.840 -0.024 0.000 0.763 141 L CB -0.243 41.776 42.059 -0.068 0.000 0.908 141 L HN 0.099 nan 8.230 nan 0.000 0.437 142 K N -0.125 120.297 120.400 0.037 0.000 1.985 142 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 142 K C 2.052 178.703 176.600 0.085 0.000 1.047 142 K CA 1.662 57.983 56.287 0.057 0.000 0.932 142 K CB -0.334 32.203 32.500 0.061 0.000 0.716 142 K HN 0.084 nan 8.250 nan 0.000 0.439 143 F N 1.242 121.176 119.950 -0.027 0.000 2.346 143 F HA -0.149 4.377 4.527 -0.002 0.000 0.301 143 F C 1.210 177.000 175.800 -0.017 0.000 1.070 143 F CA 1.068 59.054 58.000 -0.022 0.000 1.407 143 F CB -0.058 38.924 39.000 -0.030 0.000 1.072 143 F HN -0.065 nan 8.300 nan 0.000 0.543 144 A N -0.038 122.691 122.820 -0.151 0.000 2.684 144 A HA 0.173 4.492 4.320 -0.002 0.000 0.288 144 A C 1.863 179.368 177.584 -0.131 0.000 1.337 144 A CA -0.102 51.807 52.037 -0.214 0.000 0.946 144 A CB -0.717 18.231 19.000 -0.087 0.000 1.093 144 A HN 0.412 nan 8.150 nan 0.000 0.543 145 K N 0.504 120.836 120.400 -0.113 0.000 2.013 145 K HA -0.201 4.118 4.320 -0.002 0.000 0.225 145 K C -0.187 176.383 176.600 -0.050 0.000 1.056 145 K CA 2.104 58.358 56.287 -0.055 0.000 0.971 145 K CB -0.025 32.450 32.500 -0.042 0.000 0.731 145 K HN 0.370 nan 8.250 nan 0.000 0.450 146 D N 0.028 120.388 120.400 -0.067 0.000 3.018 146 D HA 0.099 4.738 4.640 -0.002 0.000 0.331 146 D C -1.204 175.058 176.300 -0.063 0.000 1.334 146 D CA 0.150 54.119 54.000 -0.051 0.000 0.900 146 D CB 1.065 41.840 40.800 -0.041 0.000 1.059 146 D HN 0.015 nan 8.370 nan 0.000 0.498 147 S N 1.176 116.836 115.700 -0.066 0.000 2.381 147 S HA 0.268 4.737 4.470 -0.002 0.000 0.193 147 S C -1.844 172.735 174.600 -0.034 0.000 1.287 147 S CA -1.194 56.966 58.200 -0.067 0.000 1.199 147 S CB 1.142 64.274 63.200 -0.113 0.000 1.214 147 S HN -0.122 nan 8.310 nan 0.000 0.444 148 P HA -0.250 nan 4.420 nan 0.000 0.216 148 P C 1.625 178.952 177.300 0.045 0.000 1.154 148 P CA 1.367 64.475 63.100 0.013 0.000 0.865 148 P CB -0.007 31.693 31.700 -0.000 0.000 0.789 149 Q N -0.496 119.305 119.800 0.002 0.000 2.226 149 Q HA -0.102 4.237 4.340 -0.002 0.000 0.204 149 Q C 2.212 178.264 176.000 0.085 0.000 0.975 149 Q CA 1.259 57.069 55.803 0.012 0.000 0.866 149 Q CB -1.119 27.586 28.738 -0.054 0.000 0.915 149 Q HN 0.338 nan 8.270 nan 0.000 0.440 150 I N 0.333 120.927 120.570 0.040 0.000 2.277 150 I HA -0.209 3.960 4.170 -0.002 0.000 0.243 150 I C 2.226 178.399 176.117 0.093 0.000 1.094 150 I CA 0.280 61.609 61.300 0.048 0.000 1.393 150 I CB -0.243 37.740 38.000 -0.029 0.000 1.078 150 I HN 0.080 nan 8.210 nan 0.000 0.417 151 L N 0.701 121.974 121.223 0.082 0.000 2.034 151 L HA -0.315 4.024 4.340 -0.002 0.000 0.217 151 L C 2.379 179.352 176.870 0.172 0.000 1.077 151 L CA 2.094 56.997 54.840 0.105 0.000 0.769 151 L CB -0.877 41.214 42.059 0.053 0.000 0.890 151 L HN 0.194 nan 8.230 nan 0.000 0.435 152 F N -0.908 119.059 119.950 0.029 0.000 2.126 152 F HA -0.295 4.231 4.527 -0.002 0.000 0.299 152 F C 2.352 178.173 175.800 0.035 0.000 1.096 152 F CA 2.021 60.041 58.000 0.033 0.000 1.255 152 F CB -0.143 38.864 39.000 0.012 0.000 0.997 152 F HN 0.081 nan 8.300 nan 0.000 0.479 153 M N -0.511 119.225 119.600 0.226 0.000 2.132 153 M HA -0.187 4.292 4.480 -0.002 0.000 0.263 153 M C 2.238 178.535 176.300 -0.004 0.000 1.065 153 M CA 1.443 56.809 55.300 0.111 0.000 1.122 153 M CB -0.482 32.199 32.600 0.134 0.000 1.365 153 M HN 0.221 nan 8.290 nan 0.000 0.411 154 L N -0.088 121.142 121.223 0.012 0.000 2.083 154 L HA -0.249 4.090 4.340 -0.002 0.000 0.209 154 L C 2.005 178.767 176.870 -0.180 0.000 1.083 154 L CA 1.396 56.187 54.840 -0.082 0.000 0.752 154 L CB -0.586 41.465 42.059 -0.014 0.000 0.899 154 L HN 0.327 nan 8.230 nan 0.000 0.433 155 D N 0.082 120.479 120.400 -0.005 0.000 2.104 155 D HA -0.259 4.380 4.640 -0.002 0.000 0.194 155 D C 2.215 178.404 176.300 -0.185 0.000 0.994 155 D CA 1.484 55.458 54.000 -0.043 0.000 0.830 155 D CB 0.114 40.923 40.800 0.015 0.000 0.959 155 D HN 0.040 nan 8.370 nan 0.000 0.452 156 K N 0.024 120.291 120.400 -0.222 0.000 2.001 156 K HA -0.232 4.087 4.320 -0.002 0.000 0.214 156 K C 2.184 178.704 176.600 -0.134 0.000 1.050 156 K CA 1.723 57.898 56.287 -0.186 0.000 0.934 156 K CB -0.104 32.290 32.500 -0.176 0.000 0.718 156 K HN 0.249 nan 8.250 nan 0.000 0.443 157 E N 0.453 120.574 120.200 -0.132 0.000 2.065 157 E HA -0.237 4.112 4.350 -0.002 0.000 0.201 157 E C 2.001 178.526 176.600 -0.126 0.000 1.016 157 E CA 1.697 58.027 56.400 -0.116 0.000 0.818 157 E CB -0.209 29.415 29.700 -0.128 0.000 0.749 157 E HN 0.313 nan 8.360 nan 0.000 0.453 158 L N 1.099 122.187 121.223 -0.225 0.000 2.362 158 L HA -0.110 4.229 4.340 -0.002 0.000 0.219 158 L C 2.520 179.371 176.870 -0.032 0.000 1.134 158 L CA 0.849 55.584 54.840 -0.176 0.000 0.807 158 L CB -0.524 41.224 42.059 -0.517 0.000 0.927 158 L HN 0.156 nan 8.230 nan 0.000 0.447 159 S N 0.090 115.749 115.700 -0.069 0.000 2.507 159 S HA -0.053 4.416 4.470 -0.002 0.000 0.235 159 S C 2.077 176.672 174.600 -0.008 0.000 0.988 159 S CA 0.596 58.781 58.200 -0.026 0.000 0.944 159 S CB -0.132 63.041 63.200 -0.045 0.000 0.762 159 S HN 0.353 nan 8.310 nan 0.000 0.526 160 A N 1.641 124.457 122.820 -0.008 0.000 2.015 160 A HA 0.076 4.395 4.320 -0.002 0.000 0.219 160 A C 1.570 179.152 177.584 -0.003 0.000 1.163 160 A CA 0.518 52.552 52.037 -0.005 0.000 0.646 160 A CB -0.443 18.553 19.000 -0.007 0.000 0.806 160 A HN 0.546 nan 8.150 nan 0.000 0.448 161 R N 0.525 121.036 120.500 0.017 0.000 2.248 161 R HA 0.459 4.798 4.340 -0.002 0.000 0.328 161 R C -0.709 175.566 176.300 -0.041 0.000 1.067 161 R CA 0.251 56.329 56.100 -0.036 0.000 0.924 161 R CB 0.310 30.553 30.300 -0.095 0.000 1.013 161 R HN 0.311 nan 8.270 nan 0.000 0.454 162 A N 6.680 129.467 122.820 -0.055 0.000 2.318 162 A HA 0.518 4.837 4.320 -0.002 0.000 0.324 162 A C -2.320 175.227 177.584 -0.061 0.000 1.170 162 A CA -1.859 50.154 52.037 -0.039 0.000 0.810 162 A CB 0.982 19.966 19.000 -0.027 0.000 1.198 162 A HN 0.557 nan 8.150 nan 0.000 0.484 163 P HA 0.168 nan 4.420 nan 0.000 0.267 163 P C -0.210 177.061 177.300 -0.049 0.000 1.205 163 P CA 0.082 63.149 63.100 -0.056 0.000 0.765 163 P CB 0.766 32.450 31.700 -0.026 0.000 0.828 164 K N 1.653 122.016 120.400 -0.061 0.000 2.487 164 K HA 0.083 4.402 4.320 -0.002 0.000 0.192 164 K C 1.373 177.948 176.600 -0.042 0.000 1.027 164 K CA 0.286 56.544 56.287 -0.050 0.000 1.054 164 K CB -0.261 32.205 32.500 -0.056 0.000 0.824 164 K HN 0.299 nan 8.250 nan 0.000 0.510 165 L N 0.200 121.398 121.223 -0.042 0.000 2.379 165 L HA 0.224 4.563 4.340 -0.002 0.000 0.190 165 L C -1.758 175.098 176.870 -0.025 0.000 1.111 165 L CA -0.250 54.567 54.840 -0.039 0.000 0.820 165 L CB -0.288 41.738 42.059 -0.054 0.000 1.046 165 L HN -0.122 nan 8.230 nan 0.000 0.485 166 P HA 0.221 nan 4.420 nan 0.000 0.249 166 P C -0.174 177.124 177.300 -0.004 0.000 1.140 166 P CA 1.546 64.645 63.100 -0.002 0.000 0.803 166 P CB -0.633 31.073 31.700 0.011 0.000 0.745 167 G N 0.000 108.797 108.800 -0.005 0.000 5.446 167 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 167 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 167 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925