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 1sct_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVAELANAVV SNADQKDLLR MSWGVLSVDM EGTGLMLMAN LFKTSPSAKG DATA SEQUENCE KFARLGDVSA GKDNSKLRGH SITLMYALQN FVDALDDVER LKCVVEKFAV DATA SEQUENCE NHINRQISAD EFGEIVGPLR QTLKARMGNY FDEDTVAAWA SLVAVVQASL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.581 176.600 -0.031 0.000 0.988 2 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 V N 1.303 121.195 119.914 -0.035 0.000 2.252 3 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 3 V C 2.349 178.419 176.094 -0.040 0.000 1.056 3 V CA 2.610 64.884 62.300 -0.043 0.000 1.022 3 V CB -1.401 30.397 31.823 -0.042 0.000 0.641 3 V HN 0.814 nan 8.190 nan 0.000 0.445 4 A N -0.498 122.304 122.820 -0.031 0.000 1.917 4 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 4 A C 2.346 179.913 177.584 -0.029 0.000 1.182 4 A CA 2.209 54.229 52.037 -0.028 0.000 0.633 4 A CB -0.562 18.425 19.000 -0.022 0.000 0.819 4 A HN 0.669 nan 8.150 nan 0.000 0.448 5 E N -0.188 119.995 120.200 -0.028 0.000 2.028 5 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 5 E C 1.988 178.568 176.600 -0.034 0.000 0.988 5 E CA 1.282 57.666 56.400 -0.028 0.000 0.799 5 E CB -0.197 29.488 29.700 -0.024 0.000 0.755 5 E HN 0.646 nan 8.360 nan 0.000 0.447 6 L N 0.296 121.496 121.223 -0.040 0.000 2.109 6 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 6 L C 2.698 179.532 176.870 -0.060 0.000 1.086 6 L CA 0.886 55.697 54.840 -0.048 0.000 0.760 6 L CB -0.433 41.595 42.059 -0.052 0.000 0.910 6 L HN 0.171 nan 8.230 nan 0.000 0.437 7 A N 0.388 123.172 122.820 -0.061 0.000 1.898 7 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 7 A C 2.046 179.598 177.584 -0.054 0.000 1.181 7 A CA 2.158 54.155 52.037 -0.066 0.000 0.620 7 A CB -0.763 18.203 19.000 -0.056 0.000 0.819 7 A HN 0.437 nan 8.150 nan 0.000 0.442 8 N N -0.346 118.329 118.700 -0.043 0.000 2.244 8 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 8 N C 1.696 177.183 175.510 -0.038 0.000 1.016 8 N CA 1.190 54.218 53.050 -0.036 0.000 0.866 8 N CB -0.194 38.276 38.487 -0.029 0.000 0.980 8 N HN 0.440 nan 8.380 nan 0.000 0.430 9 A N -0.426 122.369 122.820 -0.042 0.000 1.929 9 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 9 A C 2.266 179.818 177.584 -0.053 0.000 1.176 9 A CA 0.897 52.908 52.037 -0.042 0.000 0.628 9 A CB -0.545 18.431 19.000 -0.040 0.000 0.816 9 A HN 0.158 nan 8.150 nan 0.000 0.444 10 V N -0.564 119.310 119.914 -0.066 0.000 2.323 10 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 10 V C 2.555 178.603 176.094 -0.076 0.000 1.041 10 V CA 1.844 64.093 62.300 -0.084 0.000 1.025 10 V CB -0.287 31.471 31.823 -0.109 0.000 0.656 10 V HN 0.348 nan 8.190 nan 0.000 0.451 11 V N -0.282 119.594 119.914 -0.063 0.000 2.515 11 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 11 V C 2.324 178.392 176.094 -0.043 0.000 1.058 11 V CA 2.169 64.438 62.300 -0.052 0.000 1.064 11 V CB -0.332 31.466 31.823 -0.041 0.000 0.675 11 V HN 0.550 nan 8.190 nan 0.000 0.461 12 S N -0.115 115.560 115.700 -0.041 0.000 2.562 12 S HA 0.028 4.498 4.470 -0.000 0.000 0.221 12 S C 1.055 175.633 174.600 -0.036 0.000 0.975 12 S CA 0.149 58.328 58.200 -0.034 0.000 0.918 12 S CB -0.313 62.869 63.200 -0.030 0.000 0.772 12 S HN 0.579 nan 8.310 nan 0.000 0.531 13 N N 1.639 120.312 118.700 -0.045 0.000 2.801 13 N HA 0.417 5.157 4.740 -0.000 0.000 0.235 13 N C 0.742 176.223 175.510 -0.049 0.000 1.069 13 N CA -0.115 52.908 53.050 -0.046 0.000 0.946 13 N CB 0.750 39.205 38.487 -0.052 0.000 1.212 13 N HN 0.083 nan 8.380 nan 0.000 0.509 14 A N 2.853 125.650 122.820 -0.038 0.000 1.927 14 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 14 A C 1.610 179.172 177.584 -0.037 0.000 1.185 14 A CA 1.700 53.716 52.037 -0.034 0.000 0.639 14 A CB -0.232 18.753 19.000 -0.025 0.000 0.820 14 A HN 0.648 nan 8.150 nan 0.000 0.451 15 D N -0.871 119.507 120.400 -0.036 0.000 2.117 15 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 15 D C 2.127 178.398 176.300 -0.049 0.000 0.987 15 D CA 1.495 55.474 54.000 -0.035 0.000 0.829 15 D CB -0.357 40.424 40.800 -0.031 0.000 0.961 15 D HN 0.653 nan 8.370 nan 0.000 0.460 16 Q N 0.338 120.100 119.800 -0.065 0.000 2.123 16 Q HA -0.066 4.274 4.340 -0.000 0.000 0.199 16 Q C 2.117 178.045 176.000 -0.120 0.000 0.966 16 Q CA 0.806 56.551 55.803 -0.095 0.000 0.845 16 Q CB 0.200 28.874 28.738 -0.107 0.000 0.907 16 Q HN 0.212 nan 8.270 nan 0.000 0.439 17 K N 0.511 120.851 120.400 -0.099 0.000 2.097 17 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 17 K C 1.528 178.085 176.600 -0.071 0.000 1.049 17 K CA 1.290 57.518 56.287 -0.099 0.000 0.933 17 K CB -0.010 32.447 32.500 -0.071 0.000 0.717 17 K HN 0.193 nan 8.250 nan 0.000 0.442 18 D N 1.198 121.570 120.400 -0.046 0.000 2.149 18 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 18 D C 1.942 178.236 176.300 -0.010 0.000 0.990 18 D CA 1.012 54.999 54.000 -0.020 0.000 0.839 18 D CB -0.170 40.622 40.800 -0.013 0.000 0.948 18 D HN 0.150 nan 8.370 nan 0.000 0.460 19 L N -0.010 121.194 121.223 -0.033 0.000 2.072 19 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 19 L C 2.541 179.409 176.870 -0.004 0.000 1.079 19 L CA 0.488 55.320 54.840 -0.012 0.000 0.752 19 L CB -0.302 41.734 42.059 -0.037 0.000 0.906 19 L HN 0.042 nan 8.230 nan 0.000 0.436 20 L N -0.574 120.568 121.223 -0.134 0.000 2.017 20 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 20 L C 2.829 179.741 176.870 0.070 0.000 1.073 20 L CA 1.368 56.064 54.840 -0.240 0.000 0.745 20 L CB -0.462 41.301 42.059 -0.493 0.000 0.894 20 L HN 0.198 nan 8.230 nan 0.000 0.432 21 R N -0.761 119.775 120.500 0.059 0.000 2.092 21 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 21 R C 2.299 178.715 176.300 0.193 0.000 1.119 21 R CA 1.297 57.489 56.100 0.153 0.000 0.970 21 R CB -0.205 30.142 30.300 0.079 0.000 0.864 21 R HN 0.344 nan 8.270 nan 0.000 0.440 22 M N 0.595 120.273 119.600 0.130 0.000 2.156 22 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 22 M C 2.116 178.503 176.300 0.146 0.000 1.067 22 M CA 1.992 57.355 55.300 0.106 0.000 1.131 22 M CB 0.023 32.662 32.600 0.064 0.000 1.368 22 M HN 0.151 nan 8.290 nan 0.000 0.416 23 S N -0.546 115.290 115.700 0.226 0.000 2.428 23 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 23 S C 1.884 176.679 174.600 0.325 0.000 1.014 23 S CA 0.516 58.884 58.200 0.280 0.000 0.957 23 S CB -1.174 62.276 63.200 0.417 0.000 0.784 23 S HN 0.797 nan 8.310 nan 0.000 0.499 24 W N 2.570 124.021 121.300 0.250 0.000 2.388 24 W HA -0.021 4.639 4.660 -0.000 0.000 0.294 24 W C 2.094 178.672 176.519 0.097 0.000 1.212 24 W CA 0.972 58.449 57.345 0.219 0.000 1.271 24 W CB -0.651 28.951 29.460 0.236 0.000 1.126 24 W HN 0.476 nan 8.180 nan 0.000 0.535 25 G N 0.680 109.474 108.800 -0.009 0.000 2.442 25 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 25 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 25 G C 1.353 176.136 174.900 -0.196 0.000 1.141 25 G CA 1.512 46.538 45.100 -0.123 0.000 0.763 25 G HN 0.210 nan 8.290 nan 0.000 0.554 26 V N 0.701 120.536 119.914 -0.132 0.000 2.407 26 V HA 0.005 4.125 4.120 -0.000 0.000 0.245 26 V C 2.838 178.804 176.094 -0.214 0.000 1.041 26 V CA 1.045 63.268 62.300 -0.128 0.000 1.040 26 V CB -0.312 31.483 31.823 -0.046 0.000 0.671 26 V HN 0.323 nan 8.190 nan 0.000 0.455 27 L N 0.993 122.048 121.223 -0.280 0.000 2.141 27 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 27 L C 2.390 178.876 176.870 -0.640 0.000 1.094 27 L CA 1.758 56.361 54.840 -0.395 0.000 0.763 27 L CB -0.612 41.249 42.059 -0.331 0.000 0.908 27 L HN 0.528 nan 8.230 nan 0.000 0.437 28 S N -1.765 113.377 115.700 -0.930 0.000 2.593 28 S HA 0.021 4.491 4.470 -0.000 0.000 0.217 28 S C 1.729 176.074 174.600 -0.426 0.000 0.966 28 S CA -0.106 57.584 58.200 -0.850 0.000 0.914 28 S CB -0.056 62.487 63.200 -1.096 0.000 0.776 28 S HN 0.106 nan 8.310 nan 0.000 0.523 29 V N 1.749 121.473 119.914 -0.316 0.000 2.332 29 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 29 V C 0.849 176.848 176.094 -0.157 0.000 1.055 29 V CA 2.063 64.249 62.300 -0.190 0.000 1.038 29 V CB -0.477 31.257 31.823 -0.147 0.000 0.651 29 V HN 0.586 nan 8.190 nan 0.000 0.450 30 D N -1.454 118.842 120.400 -0.174 0.000 2.375 30 D HA 0.268 4.908 4.640 -0.000 0.000 0.259 30 D C 0.915 177.122 176.300 -0.155 0.000 1.235 30 D CA -0.262 53.659 54.000 -0.131 0.000 0.924 30 D CB 0.708 41.447 40.800 -0.101 0.000 1.143 30 D HN -0.075 nan 8.370 nan 0.000 0.529 31 M N 1.128 120.634 119.600 -0.158 0.000 2.132 31 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 31 M C 1.795 178.030 176.300 -0.107 0.000 1.065 31 M CA 1.233 56.426 55.300 -0.179 0.000 1.122 31 M CB -0.530 31.941 32.600 -0.214 0.000 1.365 31 M HN 0.550 nan 8.290 nan 0.000 0.411 32 E N 0.140 120.306 120.200 -0.057 0.000 2.047 32 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 32 E C 2.090 178.664 176.600 -0.043 0.000 0.987 32 E CA 1.413 57.797 56.400 -0.027 0.000 0.799 32 E CB -0.141 29.557 29.700 -0.003 0.000 0.752 32 E HN 0.496 nan 8.360 nan 0.000 0.449 33 G N -0.327 108.439 108.800 -0.056 0.000 2.402 33 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 33 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 33 G C 1.604 176.458 174.900 -0.077 0.000 1.162 33 G CA 1.200 46.265 45.100 -0.058 0.000 0.777 33 G HN 0.265 nan 8.290 nan 0.000 0.539 34 T N 0.901 115.392 114.554 -0.105 0.000 2.867 34 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 34 T C 2.472 177.104 174.700 -0.114 0.000 1.057 34 T CA 1.255 63.282 62.100 -0.123 0.000 1.136 34 T CB -0.354 68.412 68.868 -0.169 0.000 0.874 34 T HN 0.335 nan 8.240 nan 0.000 0.466 35 G N 1.575 110.315 108.800 -0.099 0.000 2.421 35 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 35 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 35 G C 1.402 176.257 174.900 -0.076 0.000 1.171 35 G CA 0.371 45.418 45.100 -0.088 0.000 0.775 35 G HN 0.313 nan 8.290 nan 0.000 0.543 36 L N 0.283 121.474 121.223 -0.053 0.000 2.083 36 L HA 0.101 4.441 4.340 -0.000 0.000 0.209 36 L C 2.759 179.597 176.870 -0.053 0.000 1.083 36 L CA 1.561 56.382 54.840 -0.033 0.000 0.752 36 L CB -0.605 41.443 42.059 -0.017 0.000 0.899 36 L HN 0.330 nan 8.230 nan 0.000 0.433 37 M N -2.081 117.476 119.600 -0.073 0.000 2.288 37 M HA -0.158 4.322 4.480 -0.000 0.000 0.266 37 M C 2.046 178.278 176.300 -0.113 0.000 1.072 37 M CA 1.214 56.465 55.300 -0.081 0.000 1.132 37 M CB 0.071 32.620 32.600 -0.083 0.000 1.386 37 M HN 0.250 nan 8.290 nan 0.000 0.432 38 L N 0.724 121.865 121.223 -0.136 0.000 2.093 38 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 38 L C 2.140 178.867 176.870 -0.237 0.000 1.085 38 L CA 1.672 56.407 54.840 -0.175 0.000 0.755 38 L CB -0.478 41.477 42.059 -0.175 0.000 0.904 38 L HN 0.317 nan 8.230 nan 0.000 0.435 39 M N -0.875 118.577 119.600 -0.247 0.000 2.132 39 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 39 M C 2.410 178.431 176.300 -0.464 0.000 1.065 39 M CA 1.651 56.684 55.300 -0.446 0.000 1.122 39 M CB -1.552 30.900 32.600 -0.248 0.000 1.365 39 M HN 0.403 nan 8.290 nan 0.000 0.411 40 A N 0.746 123.493 122.820 -0.122 0.000 1.877 40 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 40 A C 2.030 179.591 177.584 -0.038 0.000 1.186 40 A CA 1.762 53.818 52.037 0.031 0.000 0.620 40 A CB -0.751 18.261 19.000 0.020 0.000 0.822 40 A HN 0.471 nan 8.150 nan 0.000 0.443 41 N N -0.321 118.313 118.700 -0.110 0.000 2.188 41 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 41 N C 1.630 177.057 175.510 -0.138 0.000 1.018 41 N CA 1.428 54.415 53.050 -0.104 0.000 0.858 41 N CB -0.473 37.946 38.487 -0.113 0.000 0.989 41 N HN 0.462 nan 8.380 nan 0.000 0.426 42 L N 0.169 121.235 121.223 -0.263 0.000 2.017 42 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 42 L C 1.737 178.480 176.870 -0.212 0.000 1.073 42 L CA 1.525 56.187 54.840 -0.297 0.000 0.745 42 L CB -0.739 41.029 42.059 -0.485 0.000 0.894 42 L HN -0.096 nan 8.230 nan 0.000 0.432 43 F N 0.449 120.352 119.950 -0.078 0.000 2.171 43 F HA -0.153 4.374 4.527 0.000 0.000 0.300 43 F C 2.401 178.182 175.800 -0.032 0.000 1.090 43 F CA 1.362 59.328 58.000 -0.056 0.000 1.293 43 F CB -0.892 38.056 39.000 -0.086 0.000 1.013 43 F HN 0.114 nan 8.300 nan 0.000 0.486 44 K N -0.864 119.607 120.400 0.118 0.000 2.103 44 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 44 K C 2.066 178.689 176.600 0.039 0.000 1.052 44 K CA 1.667 57.991 56.287 0.063 0.000 0.945 44 K CB -0.506 32.010 32.500 0.026 0.000 0.722 44 K HN 0.138 nan 8.250 nan 0.000 0.443 45 T N 0.519 115.083 114.554 0.016 0.000 2.896 45 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 45 T C 0.553 175.268 174.700 0.024 0.000 1.050 45 T CA 0.809 62.912 62.100 0.005 0.000 1.140 45 T CB 0.152 69.005 68.868 -0.026 0.000 0.877 45 T HN 0.022 nan 8.240 nan 0.000 0.457 46 S N 1.571 117.298 115.700 0.046 0.000 2.252 46 S HA 0.329 4.799 4.470 -0.000 0.000 0.187 46 S C -2.254 172.415 174.600 0.115 0.000 1.587 46 S CA -0.956 57.285 58.200 0.067 0.000 1.215 46 S CB 1.638 64.875 63.200 0.062 0.000 1.085 46 S HN 0.133 nan 8.310 nan 0.000 0.466 47 P HA -0.151 nan 4.420 nan 0.000 0.219 47 P C 1.638 179.010 177.300 0.120 0.000 1.146 47 P CA 1.044 64.210 63.100 0.109 0.000 0.808 47 P CB -0.020 31.719 31.700 0.064 0.000 0.779 48 S N -0.104 115.660 115.700 0.107 0.000 2.370 48 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 48 S C 2.144 176.838 174.600 0.158 0.000 1.033 48 S CA 1.237 59.499 58.200 0.104 0.000 1.011 48 S CB -1.574 61.673 63.200 0.079 0.000 0.852 48 S HN 0.152 nan 8.310 nan 0.000 0.457 49 A N 2.952 125.907 122.820 0.225 0.000 1.927 49 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 49 A C 2.135 180.061 177.584 0.570 0.000 1.185 49 A CA 2.418 54.683 52.037 0.379 0.000 0.639 49 A CB -0.943 18.313 19.000 0.426 0.000 0.820 49 A HN 0.530 nan 8.150 nan 0.000 0.451 50 K N 0.062 120.744 120.400 0.470 0.000 2.089 50 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 50 K C 1.828 178.531 176.600 0.171 0.000 1.048 50 K CA 2.224 58.650 56.287 0.232 0.000 0.926 50 K CB -1.167 31.338 32.500 0.008 0.000 0.714 50 K HN 0.337 nan 8.250 nan 0.000 0.448 51 G N 0.529 109.409 108.800 0.134 0.000 2.408 51 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 51 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 51 G C 1.377 176.314 174.900 0.061 0.000 1.150 51 G CA 0.543 45.687 45.100 0.073 0.000 0.776 51 G HN 0.220 nan 8.290 nan 0.000 0.542 52 K N 0.006 120.439 120.400 0.055 0.000 2.280 52 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 52 K C 1.144 177.585 176.600 -0.266 0.000 1.047 52 K CA 0.519 56.728 56.287 -0.129 0.000 0.942 52 K CB -0.251 32.098 32.500 -0.252 0.000 0.739 52 K HN 0.468 nan 8.250 nan 0.000 0.457 53 F N -0.101 119.885 119.950 0.059 0.000 2.668 53 F HA 0.234 4.761 4.527 -0.000 0.000 0.297 53 F C 1.638 177.421 175.800 -0.029 0.000 1.124 53 F CA -0.334 57.680 58.000 0.023 0.000 1.353 53 F CB -0.097 38.968 39.000 0.108 0.000 0.992 53 F HN -0.131 nan 8.300 nan 0.000 0.524 54 A N 0.560 123.432 122.820 0.087 0.000 2.076 54 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 54 A C 2.441 180.041 177.584 0.026 0.000 1.160 54 A CA 1.716 53.774 52.037 0.035 0.000 0.653 54 A CB -0.684 18.325 19.000 0.014 0.000 0.801 54 A HN 0.464 nan 8.150 nan 0.000 0.455 55 R N 0.153 120.673 120.500 0.034 0.000 2.096 55 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 55 R C 1.666 177.989 176.300 0.037 0.000 1.139 55 R CA 2.097 58.216 56.100 0.032 0.000 0.952 55 R CB -0.564 29.756 30.300 0.034 0.000 0.854 55 R HN 0.498 nan 8.270 nan 0.000 0.436 56 L N -0.192 121.065 121.223 0.057 0.000 2.362 56 L HA 0.091 4.431 4.340 -0.000 0.000 0.219 56 L C 1.719 178.592 176.870 0.005 0.000 1.134 56 L CA 0.702 55.567 54.840 0.042 0.000 0.807 56 L CB -0.712 41.379 42.059 0.054 0.000 0.927 56 L HN 0.748 nan 8.230 nan 0.000 0.447 57 G N 0.554 109.347 108.800 -0.012 0.000 2.650 57 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 57 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 57 G C -0.251 174.605 174.900 -0.072 0.000 1.263 57 G CA 0.197 45.278 45.100 -0.032 0.000 0.960 57 G HN 0.305 nan 8.290 nan 0.000 0.548 58 D N 1.053 121.412 120.400 -0.069 0.000 2.522 58 D HA 0.522 5.162 4.640 -0.000 0.000 0.218 58 D C 1.520 177.743 176.300 -0.130 0.000 1.149 58 D CA 0.416 54.358 54.000 -0.096 0.000 0.981 58 D CB 0.777 41.539 40.800 -0.064 0.000 1.041 58 D HN 0.335 nan 8.370 nan 0.000 0.518 59 V N 2.381 122.156 119.914 -0.231 0.000 2.867 59 V HA -0.204 3.916 4.120 -0.000 0.000 0.260 59 V C 2.122 178.052 176.094 -0.273 0.000 1.099 59 V CA 2.154 64.239 62.300 -0.359 0.000 1.122 59 V CB -0.367 30.997 31.823 -0.765 0.000 0.708 59 V HN 0.647 nan 8.190 nan 0.000 0.490 60 S N -0.193 115.388 115.700 -0.199 0.000 2.528 60 S HA 0.134 4.604 4.470 -0.000 0.000 0.219 60 S C 1.897 176.464 174.600 -0.055 0.000 0.985 60 S CA 0.641 58.776 58.200 -0.108 0.000 0.914 60 S CB 0.029 63.174 63.200 -0.092 0.000 0.776 60 S HN 0.527 nan 8.310 nan 0.000 0.526 61 A N 1.623 124.409 122.820 -0.056 0.000 2.178 61 A HA 0.435 4.755 4.320 -0.000 0.000 0.218 61 A C 1.829 179.405 177.584 -0.013 0.000 1.157 61 A CA 0.944 52.962 52.037 -0.030 0.000 0.689 61 A CB -1.555 17.427 19.000 -0.030 0.000 0.787 61 A HN 1.310 nan 8.150 nan 0.000 0.465 62 G N -0.232 108.565 108.800 -0.004 0.000 2.611 62 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.301 62 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.301 62 G C 1.010 175.920 174.900 0.016 0.000 1.233 62 G CA 0.754 45.863 45.100 0.016 0.000 0.993 62 G HN 0.554 nan 8.290 nan 0.000 0.553 63 K N 0.499 120.906 120.400 0.012 0.000 2.360 63 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 63 K C 1.647 178.254 176.600 0.011 0.000 1.046 63 K CA 1.859 58.153 56.287 0.012 0.000 0.940 63 K CB -0.220 32.283 32.500 0.005 0.000 0.748 63 K HN 0.476 nan 8.250 nan 0.000 0.465 64 D N 0.329 120.732 120.400 0.005 0.000 2.289 64 D HA -0.099 4.541 4.640 -0.000 0.000 0.207 64 D C 0.385 176.688 176.300 0.004 0.000 0.966 64 D CA 0.436 54.438 54.000 0.003 0.000 0.868 64 D CB -0.120 40.678 40.800 -0.003 0.000 0.943 64 D HN 0.132 nan 8.370 nan 0.000 0.514 65 N N 1.024 119.727 118.700 0.005 0.000 2.401 65 N HA -0.034 4.706 4.740 -0.000 0.000 0.255 65 N C 1.065 176.589 175.510 0.023 0.000 1.110 65 N CA 0.078 53.132 53.050 0.006 0.000 0.949 65 N CB 1.056 39.539 38.487 -0.006 0.000 1.110 65 N HN -0.155 nan 8.380 nan 0.000 0.490 66 S N 3.909 119.623 115.700 0.024 0.000 2.436 66 S HA -0.019 4.450 4.470 -0.000 0.000 0.228 66 S C 1.424 176.055 174.600 0.051 0.000 1.014 66 S CA 0.596 58.816 58.200 0.034 0.000 0.950 66 S CB -0.003 63.213 63.200 0.026 0.000 0.784 66 S HN 0.554 nan 8.310 nan 0.000 0.504 67 K N 0.519 120.950 120.400 0.052 0.000 2.057 67 K HA 0.013 4.332 4.320 -0.000 0.000 0.207 67 K C 2.069 178.737 176.600 0.112 0.000 1.049 67 K CA 1.273 57.605 56.287 0.075 0.000 0.931 67 K CB -0.479 32.058 32.500 0.060 0.000 0.714 67 K HN 0.328 nan 8.250 nan 0.000 0.440 68 L N 1.618 122.896 121.223 0.091 0.000 2.056 68 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 68 L C 2.406 179.357 176.870 0.135 0.000 1.078 68 L CA 1.531 56.444 54.840 0.122 0.000 0.749 68 L CB -0.380 41.725 42.059 0.076 0.000 0.901 68 L HN 0.042 nan 8.230 nan 0.000 0.433 69 R N -0.769 119.783 120.500 0.087 0.000 2.070 69 R HA -0.136 4.204 4.340 -0.000 0.000 0.233 69 R C 2.177 178.523 176.300 0.078 0.000 1.137 69 R CA 1.486 57.627 56.100 0.068 0.000 0.945 69 R CB -0.855 29.473 30.300 0.047 0.000 0.845 69 R HN 0.537 nan 8.270 nan 0.000 0.430 70 G N -0.593 108.259 108.800 0.087 0.000 2.440 70 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 70 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 70 G C 1.265 176.224 174.900 0.099 0.000 1.154 70 G CA 1.415 46.566 45.100 0.085 0.000 0.767 70 G HN 0.545 nan 8.290 nan 0.000 0.552 71 H N 0.851 119.964 119.070 0.072 0.000 2.321 71 H HA -0.002 4.554 4.556 -0.000 0.000 0.300 71 H C 2.705 178.074 175.328 0.069 0.000 1.087 71 H CA 2.028 58.128 56.048 0.087 0.000 1.319 71 H CB -0.069 29.762 29.762 0.114 0.000 1.379 71 H HN 0.288 nan 8.280 nan 0.000 0.501 72 S N -0.167 115.517 115.700 -0.027 0.000 2.383 72 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 72 S C 2.246 176.806 174.600 -0.067 0.000 1.026 72 S CA 1.288 59.451 58.200 -0.063 0.000 0.981 72 S CB -0.158 63.062 63.200 0.033 0.000 0.818 72 S HN 0.397 nan 8.310 nan 0.000 0.472 73 I N 1.433 122.003 120.570 0.001 0.000 2.252 73 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 73 I C 2.446 178.642 176.117 0.132 0.000 1.102 73 I CA 1.098 62.441 61.300 0.072 0.000 1.385 73 I CB -0.686 37.387 38.000 0.121 0.000 1.064 73 I HN 0.238 nan 8.210 nan 0.000 0.414 74 T N 1.655 116.243 114.554 0.056 0.000 2.821 74 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 74 T C 1.996 176.684 174.700 -0.020 0.000 1.046 74 T CA 0.768 62.910 62.100 0.071 0.000 1.139 74 T CB -0.229 68.640 68.868 0.002 0.000 0.871 74 T HN 0.201 nan 8.240 nan 0.000 0.454 75 L N 1.017 122.132 121.223 -0.181 0.000 2.013 75 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 75 L C 2.069 178.861 176.870 -0.129 0.000 1.073 75 L CA 2.072 56.787 54.840 -0.209 0.000 0.753 75 L CB -0.966 40.941 42.059 -0.253 0.000 0.890 75 L HN 0.249 nan 8.230 nan 0.000 0.432 76 M N -1.274 118.285 119.600 -0.069 0.000 2.175 76 M HA -0.212 4.268 4.480 -0.000 0.000 0.264 76 M C 2.299 178.558 176.300 -0.068 0.000 1.063 76 M CA 1.441 56.722 55.300 -0.031 0.000 1.119 76 M CB -1.296 31.248 32.600 -0.094 0.000 1.377 76 M HN 0.255 nan 8.290 nan 0.000 0.415 77 Y N 0.167 120.473 120.300 0.010 0.000 2.439 77 Y HA -0.012 4.538 4.550 0.000 0.000 0.292 77 Y C 2.481 178.323 175.900 -0.096 0.000 1.130 77 Y CA 0.998 59.107 58.100 0.014 0.000 1.254 77 Y CB -0.749 37.724 38.460 0.022 0.000 1.000 77 Y HN 0.264 nan 8.280 nan 0.000 0.554 78 A N -0.093 122.648 122.820 -0.131 0.000 1.930 78 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 78 A C 2.104 179.299 177.584 -0.649 0.000 1.175 78 A CA 1.317 53.037 52.037 -0.529 0.000 0.627 78 A CB -0.840 17.603 19.000 -0.928 0.000 0.815 78 A HN 0.475 nan 8.150 nan 0.000 0.443 79 L N -1.156 119.826 121.223 -0.400 0.000 2.179 79 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 79 L C 2.738 179.264 176.870 -0.574 0.000 1.096 79 L CA 1.285 55.907 54.840 -0.364 0.000 0.779 79 L CB -0.394 41.537 42.059 -0.213 0.000 0.922 79 L HN 0.453 nan 8.230 nan 0.000 0.443 80 Q N 0.895 120.424 119.800 -0.452 0.000 2.061 80 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 80 Q C 2.014 177.909 176.000 -0.174 0.000 0.984 80 Q CA 1.997 57.627 55.803 -0.289 0.000 0.846 80 Q CB -0.315 28.474 28.738 0.086 0.000 0.902 80 Q HN 0.333 nan 8.270 nan 0.000 0.421 81 N N -0.638 117.994 118.700 -0.114 0.000 2.043 81 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 81 N C 1.419 176.944 175.510 0.025 0.000 1.037 81 N CA 1.573 54.607 53.050 -0.027 0.000 0.851 81 N CB -0.384 38.107 38.487 0.008 0.000 1.027 81 N HN 0.259 nan 8.380 nan 0.000 0.422 82 F N 0.828 120.774 119.950 -0.006 0.000 2.126 82 F HA -0.077 4.450 4.527 0.000 0.000 0.299 82 F C 2.566 178.287 175.800 -0.132 0.000 1.096 82 F CA 0.452 58.430 58.000 -0.038 0.000 1.255 82 F CB -1.126 37.857 39.000 -0.027 0.000 0.997 82 F HN -0.114 nan 8.300 nan 0.000 0.479 83 V N 0.023 119.893 119.914 -0.073 0.000 2.343 83 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 83 V C 1.911 177.955 176.094 -0.084 0.000 1.051 83 V CA 2.025 64.210 62.300 -0.191 0.000 1.036 83 V CB -0.586 30.934 31.823 -0.505 0.000 0.654 83 V HN 0.166 nan 8.190 nan 0.000 0.451 84 D N 0.310 120.683 120.400 -0.046 0.000 2.309 84 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 84 D C 1.863 178.178 176.300 0.024 0.000 0.968 84 D CA 1.277 55.282 54.000 0.007 0.000 0.882 84 D CB -0.073 40.745 40.800 0.031 0.000 0.918 84 D HN 0.478 nan 8.370 nan 0.000 0.503 85 A N -0.203 122.642 122.820 0.041 0.000 2.275 85 A HA 0.122 4.442 4.320 -0.000 0.000 0.212 85 A C 1.953 179.547 177.584 0.016 0.000 1.201 85 A CA -0.117 51.950 52.037 0.050 0.000 0.843 85 A CB -0.305 18.760 19.000 0.108 0.000 0.873 85 A HN 0.184 nan 8.150 nan 0.000 0.492 86 L N -0.589 120.627 121.223 -0.010 0.000 2.456 86 L HA -0.076 4.264 4.340 -0.000 0.000 0.224 86 L C 0.832 177.684 176.870 -0.030 0.000 1.148 86 L CA 0.763 55.580 54.840 -0.038 0.000 0.825 86 L CB -0.131 41.887 42.059 -0.067 0.000 0.937 86 L HN 0.302 nan 8.230 nan 0.000 0.450 87 D N -0.968 119.423 120.400 -0.015 0.000 2.363 87 D HA 0.044 4.684 4.640 -0.000 0.000 0.214 87 D C -0.074 176.221 176.300 -0.009 0.000 1.093 87 D CA 0.373 54.365 54.000 -0.013 0.000 0.837 87 D CB 0.653 41.449 40.800 -0.007 0.000 0.948 87 D HN 0.125 nan 8.370 nan 0.000 0.507 88 D N 0.494 120.890 120.400 -0.006 0.000 2.476 88 D HA 0.068 4.708 4.640 -0.000 0.000 0.251 88 D C 1.175 177.472 176.300 -0.005 0.000 1.291 88 D CA -0.581 53.417 54.000 -0.003 0.000 0.939 88 D CB 1.856 42.659 40.800 0.004 0.000 1.221 88 D HN -0.329 nan 8.370 nan 0.000 0.567 89 V N 3.747 123.654 119.914 -0.012 0.000 2.332 89 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 89 V C 2.140 178.228 176.094 -0.010 0.000 1.055 89 V CA 1.593 63.883 62.300 -0.016 0.000 1.038 89 V CB -0.161 31.651 31.823 -0.019 0.000 0.651 89 V HN 0.580 nan 8.190 nan 0.000 0.450 90 E N -0.321 119.875 120.200 -0.006 0.000 2.072 90 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 90 E C 2.339 178.941 176.600 0.004 0.000 0.985 90 E CA 1.180 57.578 56.400 -0.003 0.000 0.801 90 E CB -0.301 29.397 29.700 -0.003 0.000 0.750 90 E HN 0.524 nan 8.360 nan 0.000 0.452 91 R N 0.505 121.011 120.500 0.011 0.000 2.075 91 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 91 R C 2.536 178.862 176.300 0.042 0.000 1.126 91 R CA 0.757 56.871 56.100 0.024 0.000 0.963 91 R CB -0.292 30.024 30.300 0.026 0.000 0.858 91 R HN 0.159 nan 8.270 nan 0.000 0.435 92 L N 1.023 122.268 121.223 0.037 0.000 2.046 92 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 92 L C 2.496 179.388 176.870 0.037 0.000 1.077 92 L CA 1.601 56.472 54.840 0.051 0.000 0.747 92 L CB -0.358 41.700 42.059 -0.002 0.000 0.896 92 L HN 0.284 nan 8.230 nan 0.000 0.432 93 K N -0.331 120.073 120.400 0.007 0.000 2.057 93 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 93 K C 2.305 178.912 176.600 0.011 0.000 1.049 93 K CA 1.861 58.145 56.287 -0.004 0.000 0.931 93 K CB -0.144 32.348 32.500 -0.013 0.000 0.714 93 K HN 0.639 nan 8.250 nan 0.000 0.440 94 C N -0.360 118.949 119.300 0.014 0.000 2.464 94 C HA 0.057 4.517 4.460 -0.000 0.000 0.278 94 C C 2.458 177.452 174.990 0.006 0.000 1.375 94 C CA 0.262 59.281 59.018 0.003 0.000 1.761 94 C CB -1.063 26.673 27.740 -0.007 0.000 1.944 94 C HN 0.336 nan 8.230 nan 0.000 0.509 95 V N 0.013 119.964 119.914 0.062 0.000 2.719 95 V HA 0.037 4.157 4.120 -0.000 0.000 0.252 95 V C 2.335 178.585 176.094 0.261 0.000 1.065 95 V CA 1.680 64.028 62.300 0.079 0.000 1.086 95 V CB -1.249 30.685 31.823 0.186 0.000 0.700 95 V HN 0.398 nan 8.190 nan 0.000 0.467 96 V N 1.215 121.294 119.914 0.275 0.000 2.261 96 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 96 V C 2.809 178.983 176.094 0.135 0.000 1.047 96 V CA 2.734 65.167 62.300 0.221 0.000 1.015 96 V CB -0.725 31.097 31.823 -0.001 0.000 0.642 96 V HN 0.610 nan 8.190 nan 0.000 0.446 97 E N -0.084 120.145 120.200 0.048 0.000 2.110 97 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 97 E C 2.174 178.770 176.600 -0.007 0.000 0.988 97 E CA 1.466 57.873 56.400 0.012 0.000 0.804 97 E CB -0.172 29.523 29.700 -0.009 0.000 0.745 97 E HN 0.482 nan 8.360 nan 0.000 0.458 98 K N 0.880 121.234 120.400 -0.076 0.000 2.026 98 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 98 K C 1.577 178.086 176.600 -0.153 0.000 1.048 98 K CA 1.497 57.671 56.287 -0.188 0.000 0.929 98 K CB -0.417 31.865 32.500 -0.363 0.000 0.713 98 K HN 0.017 nan 8.250 nan 0.000 0.439 99 F N 0.603 120.648 119.950 0.159 0.000 2.407 99 F HA 0.191 4.718 4.527 -0.000 0.000 0.299 99 F C 2.258 178.224 175.800 0.277 0.000 1.097 99 F CA 0.647 58.788 58.000 0.235 0.000 1.422 99 F CB -0.840 38.366 39.000 0.342 0.000 1.067 99 F HN 0.172 nan 8.300 nan 0.000 0.539 100 A N -0.140 122.849 122.820 0.282 0.000 1.898 100 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 100 A C 2.434 180.102 177.584 0.139 0.000 1.181 100 A CA 1.684 53.804 52.037 0.138 0.000 0.620 100 A CB -1.184 17.824 19.000 0.013 0.000 0.819 100 A HN 0.137 nan 8.150 nan 0.000 0.442 101 V N 0.918 120.886 119.914 0.090 0.000 2.282 101 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 101 V C 2.227 178.353 176.094 0.054 0.000 1.057 101 V CA 2.534 64.865 62.300 0.051 0.000 1.032 101 V CB -1.206 30.626 31.823 0.015 0.000 0.645 101 V HN 0.695 nan 8.190 nan 0.000 0.447 102 N N -0.931 117.812 118.700 0.073 0.000 2.094 102 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 102 N C 1.743 177.173 175.510 -0.133 0.000 1.023 102 N CA 1.761 54.804 53.050 -0.011 0.000 0.857 102 N CB -0.252 38.243 38.487 0.014 0.000 1.013 102 N HN 0.638 nan 8.380 nan 0.000 0.426 103 H N -0.174 118.973 119.070 0.128 0.000 2.403 103 H HA 0.157 4.713 4.556 0.000 0.000 0.298 103 H C 1.900 177.264 175.328 0.060 0.000 1.059 103 H CA 0.667 56.783 56.048 0.115 0.000 1.363 103 H CB 0.103 29.958 29.762 0.155 0.000 1.410 103 H HN 0.140 nan 8.280 nan 0.000 0.528 104 I N 0.667 121.310 120.570 0.122 0.000 2.163 104 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 104 I C 1.765 177.903 176.117 0.036 0.000 1.085 104 I CA 1.102 62.441 61.300 0.065 0.000 1.347 104 I CB -0.191 37.835 38.000 0.043 0.000 1.044 104 I HN 0.323 nan 8.210 nan 0.000 0.408 105 N N 0.955 119.666 118.700 0.019 0.000 2.137 105 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 105 N C 1.477 176.983 175.510 -0.007 0.000 1.017 105 N CA 1.139 54.190 53.050 0.002 0.000 0.859 105 N CB -0.283 38.199 38.487 -0.008 0.000 1.002 105 N HN 0.277 nan 8.380 nan 0.000 0.428 106 R N 1.052 121.543 120.500 -0.016 0.000 2.356 106 R HA 0.159 4.499 4.340 -0.000 0.000 0.234 106 R C -0.108 176.188 176.300 -0.008 0.000 0.929 106 R CA -0.171 55.910 56.100 -0.031 0.000 1.084 106 R CB -0.540 29.715 30.300 -0.074 0.000 1.105 106 R HN 0.359 nan 8.270 nan 0.000 0.515 107 Q N 0.851 120.663 119.800 0.019 0.000 2.443 107 Q HA -0.160 4.180 4.340 -0.000 0.000 0.337 107 Q C -0.707 175.323 176.000 0.049 0.000 1.401 107 Q CA 0.548 56.370 55.803 0.030 0.000 0.943 107 Q CB -0.865 27.882 28.738 0.015 0.000 1.177 107 Q HN 0.210 nan 8.270 nan 0.000 0.394 108 I N 1.244 121.870 120.570 0.094 0.000 2.321 108 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 108 I C 1.171 177.365 176.117 0.128 0.000 0.998 108 I CA 0.087 61.471 61.300 0.140 0.000 1.227 108 I CB 1.289 39.452 38.000 0.273 0.000 1.368 108 I HN 0.258 nan 8.210 nan 0.000 0.466 109 S N 4.927 120.689 115.700 0.104 0.000 2.730 109 S HA 0.605 5.075 4.470 -0.000 0.000 0.284 109 S C 1.275 175.936 174.600 0.102 0.000 1.153 109 S CA -0.082 58.166 58.200 0.079 0.000 0.995 109 S CB 1.639 64.874 63.200 0.058 0.000 1.058 109 S HN 0.661 nan 8.310 nan 0.000 0.552 110 A N 0.803 123.662 122.820 0.065 0.000 1.892 110 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 110 A C 1.668 179.323 177.584 0.119 0.000 1.188 110 A CA 2.239 54.318 52.037 0.070 0.000 0.631 110 A CB -1.472 17.546 19.000 0.031 0.000 0.822 110 A HN 0.863 nan 8.150 nan 0.000 0.447 111 D N -0.701 119.753 120.400 0.089 0.000 2.183 111 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 111 D C 1.985 178.342 176.300 0.094 0.000 0.969 111 D CA 1.197 55.247 54.000 0.083 0.000 0.842 111 D CB -0.245 40.589 40.800 0.057 0.000 0.957 111 D HN 0.667 nan 8.370 nan 0.000 0.484 112 E N -0.562 119.702 120.200 0.107 0.000 2.106 112 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 112 E C 1.671 178.347 176.600 0.126 0.000 0.984 112 E CA 0.332 56.794 56.400 0.104 0.000 0.806 112 E CB -0.135 29.630 29.700 0.107 0.000 0.750 112 E HN 0.263 nan 8.360 nan 0.000 0.458 113 F N 1.166 121.123 119.950 0.012 0.000 2.216 113 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 113 F C 2.168 177.966 175.800 -0.004 0.000 1.085 113 F CA 1.496 59.487 58.000 -0.016 0.000 1.326 113 F CB -0.263 38.709 39.000 -0.048 0.000 1.027 113 F HN -0.034 nan 8.300 nan 0.000 0.497 114 G N -0.475 108.425 108.800 0.166 0.000 2.498 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 114 G C 1.378 176.279 174.900 0.001 0.000 1.119 114 G CA 0.632 45.783 45.100 0.085 0.000 0.766 114 G HN 0.453 nan 8.290 nan 0.000 0.552 115 E N -0.546 119.641 120.200 -0.021 0.000 2.401 115 E HA -0.062 4.288 4.350 -0.000 0.000 0.199 115 E C 2.007 178.555 176.600 -0.087 0.000 1.023 115 E CA 0.002 56.381 56.400 -0.035 0.000 0.859 115 E CB -0.006 29.684 29.700 -0.016 0.000 0.780 115 E HN 0.490 nan 8.360 nan 0.000 0.523 116 I N 0.016 120.491 120.570 -0.159 0.000 2.676 116 I HA -0.178 3.992 4.170 -0.000 0.000 0.259 116 I C 1.756 177.803 176.117 -0.117 0.000 1.194 116 I CA 0.704 61.891 61.300 -0.188 0.000 1.473 116 I CB 0.248 38.059 38.000 -0.314 0.000 1.096 116 I HN -0.103 nan 8.210 nan 0.000 0.443 117 V N 0.816 120.696 119.914 -0.057 0.000 2.407 117 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 117 V C 2.552 178.639 176.094 -0.013 0.000 1.055 117 V CA 1.863 64.160 62.300 -0.005 0.000 1.049 117 V CB -1.827 30.019 31.823 0.038 0.000 0.662 117 V HN 0.569 nan 8.190 nan 0.000 0.455 118 G N 0.422 109.206 108.800 -0.026 0.000 2.453 118 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 118 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 118 G C -0.135 174.730 174.900 -0.059 0.000 1.201 118 G CA 1.065 46.147 45.100 -0.029 0.000 0.784 118 G HN 0.484 nan 8.290 nan 0.000 0.545 119 P HA -0.156 nan 4.420 nan 0.000 0.217 119 P C 2.016 179.239 177.300 -0.127 0.000 1.162 119 P CA 0.872 63.900 63.100 -0.120 0.000 0.901 119 P CB -0.109 31.498 31.700 -0.156 0.000 0.793 120 L N -0.799 120.347 121.223 -0.129 0.000 2.093 120 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 120 L C 2.538 179.353 176.870 -0.092 0.000 1.085 120 L CA 1.736 56.480 54.840 -0.159 0.000 0.755 120 L CB -0.984 40.963 42.059 -0.186 0.000 0.904 120 L HN -0.195 nan 8.230 nan 0.000 0.435 121 R N -1.095 119.389 120.500 -0.028 0.000 2.081 121 R HA -0.242 4.098 4.340 -0.000 0.000 0.235 121 R C 2.325 178.557 176.300 -0.113 0.000 1.131 121 R CA 1.807 57.922 56.100 0.024 0.000 0.960 121 R CB -0.183 30.146 30.300 0.049 0.000 0.856 121 R HN 0.420 nan 8.270 nan 0.000 0.436 122 Q N -0.110 119.612 119.800 -0.130 0.000 2.079 122 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 122 Q C 1.706 177.612 176.000 -0.158 0.000 0.974 122 Q CA 2.530 58.233 55.803 -0.166 0.000 0.840 122 Q CB -0.231 28.433 28.738 -0.123 0.000 0.898 122 Q HN 0.327 nan 8.270 nan 0.000 0.430 123 T N 0.763 115.239 114.554 -0.130 0.000 2.788 123 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 123 T C 1.666 176.312 174.700 -0.091 0.000 1.044 123 T CA 1.335 63.364 62.100 -0.118 0.000 1.139 123 T CB -0.221 68.565 68.868 -0.138 0.000 0.867 123 T HN 0.219 nan 8.240 nan 0.000 0.454 124 L N 0.265 121.456 121.223 -0.053 0.000 2.141 124 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 124 L C 2.659 179.565 176.870 0.059 0.000 1.094 124 L CA 1.219 56.107 54.840 0.080 0.000 0.763 124 L CB -0.385 41.843 42.059 0.283 0.000 0.908 124 L HN 0.192 nan 8.230 nan 0.000 0.437 125 K N 0.030 120.286 120.400 -0.241 0.000 2.057 125 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 125 K C 2.246 178.764 176.600 -0.138 0.000 1.050 125 K CA 1.353 57.413 56.287 -0.378 0.000 0.935 125 K CB -0.260 31.890 32.500 -0.584 0.000 0.715 125 K HN 0.268 nan 8.250 nan 0.000 0.439 126 A N 1.747 124.497 122.820 -0.118 0.000 1.933 126 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 126 A C 1.971 179.533 177.584 -0.037 0.000 1.175 126 A CA 1.212 53.204 52.037 -0.074 0.000 0.628 126 A CB -0.189 18.763 19.000 -0.079 0.000 0.814 126 A HN 0.183 nan 8.150 nan 0.000 0.444 127 R N -1.613 118.873 120.500 -0.023 0.000 2.206 127 R HA 0.203 4.543 4.340 -0.000 0.000 0.198 127 R C 1.436 177.758 176.300 0.037 0.000 0.986 127 R CA 0.528 56.622 56.100 -0.010 0.000 1.029 127 R CB -0.231 30.048 30.300 -0.036 0.000 0.966 127 R HN 0.405 nan 8.270 nan 0.000 0.487 128 M N 0.381 120.039 119.600 0.096 0.000 2.476 128 M HA 0.145 4.625 4.480 -0.000 0.000 0.262 128 M C 1.408 177.831 176.300 0.205 0.000 1.111 128 M CA 0.785 56.187 55.300 0.170 0.000 1.127 128 M CB -0.896 31.868 32.600 0.273 0.000 1.376 128 M HN 0.300 nan 8.290 nan 0.000 0.465 129 G N 2.071 110.957 108.800 0.144 0.000 2.660 129 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.321 129 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.321 129 G C 0.859 175.850 174.900 0.151 0.000 1.246 129 G CA 0.845 46.015 45.100 0.116 0.000 1.000 129 G HN 0.503 nan 8.290 nan 0.000 0.550 130 N N -0.582 118.192 118.700 0.123 0.000 2.364 130 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 130 N C 1.467 176.904 175.510 -0.121 0.000 1.022 130 N CA 1.302 54.341 53.050 -0.018 0.000 0.883 130 N CB -0.068 38.328 38.487 -0.151 0.000 0.965 130 N HN 0.506 nan 8.380 nan 0.000 0.438 131 Y N -0.187 120.162 120.300 0.083 0.000 2.532 131 Y HA 0.153 4.703 4.550 0.000 0.000 0.283 131 Y C 0.179 176.123 175.900 0.074 0.000 1.181 131 Y CA -0.620 57.516 58.100 0.060 0.000 1.256 131 Y CB -0.504 37.980 38.460 0.040 0.000 1.112 131 Y HN -0.010 nan 8.280 nan 0.000 0.521 132 F N 1.943 121.953 119.950 0.099 0.000 2.506 132 F HA 0.303 4.830 4.527 -0.000 0.000 0.351 132 F C -0.108 175.725 175.800 0.056 0.000 1.136 132 F CA -0.373 57.671 58.000 0.074 0.000 1.298 132 F CB 0.579 39.603 39.000 0.041 0.000 1.145 132 F HN 0.128 nan 8.300 nan 0.000 0.593 133 D N 3.319 122.945 120.400 -1.290 0.000 2.977 133 D HA 0.148 4.788 4.640 -0.000 0.000 0.220 133 D C 0.097 175.782 176.300 -1.024 0.000 1.267 133 D CA -0.387 53.080 54.000 -0.888 0.000 0.884 133 D CB 1.519 42.111 40.800 -0.345 0.000 1.667 133 D HN 0.516 nan 8.370 nan 0.000 0.536 134 E N 1.759 121.583 120.200 -0.627 0.000 2.204 134 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 134 E C 0.756 177.284 176.600 -0.119 0.000 0.990 134 E CA 1.331 57.579 56.400 -0.254 0.000 0.821 134 E CB 0.147 29.814 29.700 -0.056 0.000 0.750 134 E HN 0.496 nan 8.360 nan 0.000 0.477 135 D N -0.921 119.401 120.400 -0.131 0.000 2.218 135 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 135 D C 1.552 177.832 176.300 -0.034 0.000 0.976 135 D CA 1.312 55.274 54.000 -0.063 0.000 0.853 135 D CB -0.273 40.490 40.800 -0.062 0.000 0.939 135 D HN 0.209 nan 8.370 nan 0.000 0.481 136 T N 0.375 114.900 114.554 -0.049 0.000 2.821 136 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 136 T C 2.255 177.081 174.700 0.211 0.000 1.046 136 T CA 0.533 62.672 62.100 0.065 0.000 1.139 136 T CB -0.118 68.788 68.868 0.062 0.000 0.871 136 T HN -0.013 nan 8.240 nan 0.000 0.454 137 V N 1.764 121.781 119.914 0.171 0.000 2.343 137 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 137 V C 2.885 179.098 176.094 0.199 0.000 1.051 137 V CA 1.640 64.092 62.300 0.254 0.000 1.036 137 V CB -1.206 30.757 31.823 0.232 0.000 0.654 137 V HN 0.512 nan 8.190 nan 0.000 0.451 138 A N 0.132 123.014 122.820 0.104 0.000 1.908 138 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 138 A C 2.453 180.059 177.584 0.036 0.000 1.181 138 A CA 2.186 54.261 52.037 0.063 0.000 0.627 138 A CB -0.832 18.183 19.000 0.023 0.000 0.818 138 A HN 0.574 nan 8.150 nan 0.000 0.445 139 A N -1.349 121.469 122.820 -0.002 0.000 1.883 139 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 139 A C 1.998 179.482 177.584 -0.167 0.000 1.186 139 A CA 1.487 53.458 52.037 -0.110 0.000 0.624 139 A CB -0.999 17.902 19.000 -0.164 0.000 0.822 139 A HN 0.747 nan 8.150 nan 0.000 0.444 140 W N -0.368 120.947 121.300 0.024 0.000 2.358 140 W HA -0.079 4.581 4.660 -0.000 0.000 0.303 140 W C 2.780 179.310 176.519 0.019 0.000 1.208 140 W CA 1.537 58.900 57.345 0.030 0.000 1.274 140 W CB -0.170 29.323 29.460 0.054 0.000 1.138 140 W HN 0.407 nan 8.180 nan 0.000 0.515 141 A N -0.425 122.531 122.820 0.227 0.000 1.933 141 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 141 A C 1.991 179.619 177.584 0.074 0.000 1.175 141 A CA 2.183 54.304 52.037 0.140 0.000 0.628 141 A CB -1.043 18.018 19.000 0.103 0.000 0.814 141 A HN 0.197 nan 8.150 nan 0.000 0.444 142 S N -0.321 115.393 115.700 0.022 0.000 2.368 142 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 142 S C 1.859 176.427 174.600 -0.054 0.000 1.030 142 S CA 1.137 59.322 58.200 -0.025 0.000 0.999 142 S CB -0.380 62.785 63.200 -0.058 0.000 0.844 142 S HN 0.516 nan 8.310 nan 0.000 0.459 143 L N 1.667 122.840 121.223 -0.084 0.000 2.027 143 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 143 L C 2.226 179.049 176.870 -0.077 0.000 1.074 143 L CA 1.443 56.200 54.840 -0.138 0.000 0.745 143 L CB -0.635 41.301 42.059 -0.204 0.000 0.898 143 L HN 0.206 nan 8.230 nan 0.000 0.433 144 V N 0.442 120.397 119.914 0.069 0.000 2.392 144 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 144 V C 2.800 178.963 176.094 0.115 0.000 1.059 144 V CA 1.641 64.043 62.300 0.171 0.000 1.051 144 V CB -0.871 31.079 31.823 0.211 0.000 0.658 144 V HN 0.575 nan 8.190 nan 0.000 0.455 145 A N -0.412 122.436 122.820 0.047 0.000 2.067 145 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 145 A C 2.286 179.847 177.584 -0.039 0.000 1.158 145 A CA 1.610 53.656 52.037 0.016 0.000 0.661 145 A CB -0.428 18.576 19.000 0.006 0.000 0.801 145 A HN 0.394 nan 8.150 nan 0.000 0.452 146 V N -0.423 119.440 119.914 -0.084 0.000 2.515 146 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 146 V C 2.454 178.459 176.094 -0.148 0.000 1.058 146 V CA 1.872 64.100 62.300 -0.121 0.000 1.064 146 V CB -0.772 30.951 31.823 -0.167 0.000 0.675 146 V HN 0.379 nan 8.190 nan 0.000 0.461 147 V N -0.448 119.352 119.914 -0.189 0.000 2.407 147 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 147 V C 2.435 178.336 176.094 -0.322 0.000 1.041 147 V CA 1.608 63.738 62.300 -0.283 0.000 1.040 147 V CB -0.771 30.820 31.823 -0.387 0.000 0.671 147 V HN 0.515 nan 8.190 nan 0.000 0.455 148 Q N 0.401 120.076 119.800 -0.208 0.000 2.135 148 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 148 Q C 2.381 178.326 176.000 -0.091 0.000 0.981 148 Q CA 1.774 57.503 55.803 -0.123 0.000 0.856 148 Q CB -0.481 28.267 28.738 0.016 0.000 0.902 148 Q HN 0.664 nan 8.270 nan 0.000 0.425 149 A N 0.869 123.643 122.820 -0.075 0.000 2.131 149 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 149 A C 1.963 179.512 177.584 -0.058 0.000 1.158 149 A CA 1.717 53.720 52.037 -0.055 0.000 0.665 149 A CB -0.242 18.727 19.000 -0.052 0.000 0.795 149 A HN 0.417 nan 8.150 nan 0.000 0.460 150 S N -1.799 113.852 115.700 -0.083 0.000 2.559 150 S HA 0.497 4.967 4.470 -0.000 0.000 0.226 150 S C 0.424 174.987 174.600 -0.063 0.000 1.000 150 S CA -0.546 57.615 58.200 -0.066 0.000 0.948 150 S CB -0.212 62.950 63.200 -0.065 0.000 0.870 150 S HN 0.335 nan 8.310 nan 0.000 0.497 151 L N 0.000 121.174 121.223 -0.082 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 151 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502