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 3ak9_1_E DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.520 175.510 0.016 0.000 1.280 13 N CA 0.000 53.059 53.050 0.015 0.000 0.885 13 N CB 0.000 38.494 38.487 0.012 0.000 1.341 14 L N 1.616 122.849 121.223 0.018 0.000 2.395 14 L HA 0.451 4.733 4.340 -0.097 0.000 0.269 14 L C 0.276 177.164 176.870 0.029 0.000 1.133 14 L CA -0.853 53.995 54.840 0.014 0.000 0.812 14 L CB 0.777 42.840 42.059 0.006 0.000 1.125 14 L HN 0.060 nan 8.230 nan 0.000 0.452 15 L N 1.930 123.167 121.223 0.023 0.000 2.417 15 L HA 0.186 4.468 4.340 -0.097 0.000 0.268 15 L C -0.214 176.688 176.870 0.053 0.000 1.158 15 L CA -0.276 54.592 54.840 0.046 0.000 0.819 15 L CB 0.178 42.254 42.059 0.029 0.000 1.112 15 L HN 0.394 nan 8.230 nan 0.000 0.458 16 Y N 1.737 122.033 120.300 -0.005 0.000 2.511 16 Y HA 0.278 4.812 4.550 -0.026 0.000 0.332 16 Y C 0.271 176.167 175.900 -0.007 0.000 1.177 16 Y CA 0.354 58.451 58.100 -0.006 0.000 1.422 16 Y CB 0.918 39.375 38.460 -0.005 0.000 1.271 16 Y HN 0.586 nan 8.280 nan 0.000 0.550 17 T N 5.465 119.390 114.554 -1.047 0.000 2.889 17 T HA 0.344 4.636 4.350 -0.097 0.000 0.315 17 T C 0.374 174.486 174.700 -0.979 0.000 1.291 17 T CA -0.828 60.763 62.100 -0.849 0.000 1.028 17 T CB 1.262 69.924 68.868 -0.342 0.000 1.235 17 T HN 0.805 nan 8.240 nan 0.000 0.491 18 R N 1.466 121.639 120.500 -0.545 0.000 2.280 18 R HA 0.089 4.371 4.340 -0.097 0.000 0.207 18 R C 0.959 177.156 176.300 -0.172 0.000 1.043 18 R CA 0.073 56.024 56.100 -0.249 0.000 1.006 18 R CB -0.081 30.178 30.300 -0.067 0.000 0.885 18 R HN 0.450 nan 8.270 nan 0.000 0.467 19 N N 2.415 121.001 118.700 -0.189 0.000 2.411 19 N HA -0.103 4.579 4.740 -0.097 0.000 0.265 19 N C -0.234 175.207 175.510 -0.114 0.000 1.266 19 N CA 0.454 53.429 53.050 -0.126 0.000 0.889 19 N CB 0.827 39.241 38.487 -0.120 0.000 1.069 19 N HN 0.165 nan 8.380 nan 0.000 0.476 20 D N 2.647 123.003 120.400 -0.074 0.000 2.388 20 D HA 0.009 4.591 4.640 -0.097 0.000 0.221 20 D C 0.159 176.434 176.300 -0.042 0.000 1.133 20 D CA -0.325 53.644 54.000 -0.052 0.000 0.831 20 D CB -0.306 40.476 40.800 -0.031 0.000 0.962 20 D HN 0.098 nan 8.370 nan 0.000 0.502 21 V N 1.918 121.802 119.914 -0.050 0.000 2.720 21 V HA -0.005 4.056 4.120 -0.097 0.000 0.307 21 V C 1.297 177.371 176.094 -0.034 0.000 1.071 21 V CA 0.102 62.377 62.300 -0.042 0.000 1.199 21 V CB 0.399 32.193 31.823 -0.049 0.000 0.900 21 V HN 0.489 nan 8.190 nan 0.000 0.494 22 S N 3.326 119.012 115.700 -0.024 0.000 2.573 22 S HA 0.038 4.450 4.470 -0.097 0.000 0.277 22 S C 1.129 175.720 174.600 -0.015 0.000 1.346 22 S CA 0.357 58.548 58.200 -0.015 0.000 1.034 22 S CB 0.699 63.893 63.200 -0.010 0.000 0.879 22 S HN 0.868 nan 8.310 nan 0.000 0.528 23 E N 1.427 121.622 120.200 -0.008 0.000 2.058 23 E HA -0.227 4.065 4.350 -0.097 0.000 0.194 23 E C 2.100 178.698 176.600 -0.004 0.000 0.997 23 E CA 1.801 58.199 56.400 -0.004 0.000 0.801 23 E CB -0.410 29.293 29.700 0.005 0.000 0.746 23 E HN 0.914 nan 8.360 nan 0.000 0.450 24 S N 0.493 116.192 115.700 -0.003 0.000 2.368 24 S HA -0.177 4.235 4.470 -0.097 0.000 0.225 24 S C 1.618 176.216 174.600 -0.004 0.000 1.030 24 S CA 1.450 59.649 58.200 -0.001 0.000 0.999 24 S CB -0.292 62.908 63.200 -0.000 0.000 0.844 24 S HN 0.217 nan 8.310 nan 0.000 0.459 25 D N 1.718 122.113 120.400 -0.008 0.000 2.144 25 D HA 0.029 4.611 4.640 -0.097 0.000 0.200 25 D C 2.042 178.333 176.300 -0.015 0.000 0.978 25 D CA 1.078 55.071 54.000 -0.011 0.000 0.833 25 D CB -0.235 40.555 40.800 -0.016 0.000 0.961 25 D HN 0.515 nan 8.370 nan 0.000 0.470 26 K N 0.627 121.016 120.400 -0.020 0.000 2.026 26 K HA -0.104 4.158 4.320 -0.097 0.000 0.208 26 K C 2.095 178.686 176.600 -0.014 0.000 1.048 26 K CA 1.011 57.284 56.287 -0.024 0.000 0.929 26 K CB 0.039 32.522 32.500 -0.029 0.000 0.713 26 K HN 0.055 nan 8.250 nan 0.000 0.439 27 K N 0.413 120.808 120.400 -0.007 0.000 2.026 27 K HA -0.127 4.135 4.320 -0.097 0.000 0.208 27 K C 2.262 178.865 176.600 0.005 0.000 1.048 27 K CA 1.330 57.616 56.287 -0.000 0.000 0.929 27 K CB -0.176 32.325 32.500 0.002 0.000 0.713 27 K HN 0.143 nan 8.250 nan 0.000 0.439 28 A N 0.936 123.759 122.820 0.006 0.000 1.902 28 A HA -0.147 4.115 4.320 -0.097 0.000 0.217 28 A C 2.229 179.826 177.584 0.023 0.000 1.181 28 A CA 2.029 54.074 52.037 0.014 0.000 0.623 28 A CB -0.893 18.115 19.000 0.012 0.000 0.818 28 A HN 0.264 nan 8.150 nan 0.000 0.443 29 T N -0.404 114.158 114.554 0.013 0.000 2.777 29 T HA -0.089 4.203 4.350 -0.097 0.000 0.266 29 T C 1.875 176.587 174.700 0.019 0.000 1.040 29 T CA 1.410 63.519 62.100 0.014 0.000 1.141 29 T CB -0.438 68.415 68.868 -0.025 0.000 0.868 29 T HN 0.134 nan 8.240 nan 0.000 0.444 30 V N 1.772 121.689 119.914 0.004 0.000 2.332 30 V HA -0.219 3.843 4.120 -0.097 0.000 0.248 30 V C 2.517 178.627 176.094 0.026 0.000 1.055 30 V CA 1.748 64.052 62.300 0.007 0.000 1.038 30 V CB -0.623 31.199 31.823 -0.002 0.000 0.651 30 V HN 0.565 nan 8.190 nan 0.000 0.450 31 E N -0.096 120.120 120.200 0.028 0.000 2.051 31 E HA -0.205 4.087 4.350 -0.097 0.000 0.192 31 E C 2.258 178.886 176.600 0.048 0.000 0.991 31 E CA 1.350 57.768 56.400 0.031 0.000 0.799 31 E CB -0.237 29.476 29.700 0.023 0.000 0.748 31 E HN 0.503 nan 8.360 nan 0.000 0.449 32 L N 0.641 121.909 121.223 0.076 0.000 2.012 32 L HA -0.227 4.055 4.340 -0.097 0.000 0.210 32 L C 2.532 179.515 176.870 0.189 0.000 1.073 32 L CA 0.978 55.890 54.840 0.121 0.000 0.748 32 L CB -0.420 41.763 42.059 0.206 0.000 0.891 32 L HN 0.164 nan 8.230 nan 0.000 0.431 33 L N -0.392 120.961 121.223 0.216 0.000 2.017 33 L HA -0.233 4.049 4.340 -0.097 0.000 0.208 33 L C 2.417 179.345 176.870 0.096 0.000 1.073 33 L CA 1.180 56.141 54.840 0.201 0.000 0.745 33 L CB -0.614 41.483 42.059 0.063 0.000 0.894 33 L HN 0.340 nan 8.230 nan 0.000 0.432 34 N N -0.220 118.514 118.700 0.057 0.000 2.244 34 N HA -0.138 4.544 4.740 -0.097 0.000 0.183 34 N C 1.911 177.442 175.510 0.034 0.000 1.016 34 N CA 0.919 53.990 53.050 0.035 0.000 0.866 34 N CB -0.152 38.350 38.487 0.026 0.000 0.980 34 N HN 0.267 nan 8.380 nan 0.000 0.430 35 R N 0.694 121.213 120.500 0.031 0.000 2.083 35 R HA -0.091 4.191 4.340 -0.097 0.000 0.237 35 R C 1.897 178.211 176.300 0.023 0.000 1.137 35 R CA 1.115 57.225 56.100 0.016 0.000 0.951 35 R CB -0.074 30.223 30.300 -0.006 0.000 0.851 35 R HN 0.336 nan 8.270 nan 0.000 0.434 36 Q N 0.059 119.862 119.800 0.006 0.000 2.079 36 Q HA -0.081 4.201 4.340 -0.097 0.000 0.200 36 Q C 2.343 178.381 176.000 0.064 0.000 0.974 36 Q CA 1.058 56.868 55.803 0.011 0.000 0.840 36 Q CB -0.474 28.182 28.738 -0.137 0.000 0.898 36 Q HN 0.179 nan 8.270 nan 0.000 0.430 37 V N 1.545 121.469 119.914 0.016 0.000 2.282 37 V HA -0.279 3.783 4.120 -0.097 0.000 0.249 37 V C 2.387 178.541 176.094 0.100 0.000 1.057 37 V CA 1.674 63.996 62.300 0.035 0.000 1.032 37 V CB -0.638 31.195 31.823 0.018 0.000 0.645 37 V HN 0.254 nan 8.190 nan 0.000 0.447 38 I N 0.440 121.057 120.570 0.077 0.000 2.163 38 I HA -0.357 3.755 4.170 -0.097 0.000 0.243 38 I C 2.805 178.972 176.117 0.084 0.000 1.085 38 I CA 2.328 63.669 61.300 0.069 0.000 1.347 38 I CB -0.489 37.538 38.000 0.045 0.000 1.044 38 I HN 0.519 nan 8.210 nan 0.000 0.408 39 Q N 0.103 119.967 119.800 0.107 0.000 2.172 39 Q HA -0.158 4.124 4.340 -0.097 0.000 0.200 39 Q C 2.102 178.143 176.000 0.068 0.000 0.964 39 Q CA 1.381 57.226 55.803 0.070 0.000 0.855 39 Q CB -0.477 28.282 28.738 0.035 0.000 0.918 39 Q HN 0.322 nan 8.270 nan 0.000 0.444 40 F N 1.414 121.333 119.950 -0.053 0.000 2.186 40 F HA -0.013 4.461 4.527 -0.088 0.000 0.299 40 F C 2.059 177.836 175.800 -0.039 0.000 1.090 40 F CA 0.683 58.652 58.000 -0.052 0.000 1.307 40 F CB -0.159 38.836 39.000 -0.009 0.000 1.019 40 F HN 0.019 nan 8.300 nan 0.000 0.489 41 I N -0.376 120.292 120.570 0.164 0.000 2.179 41 I HA -0.290 3.822 4.170 -0.097 0.000 0.242 41 I C 2.247 178.379 176.117 0.025 0.000 1.088 41 I CA 1.629 62.979 61.300 0.083 0.000 1.357 41 I CB -0.414 37.629 38.000 0.071 0.000 1.051 41 I HN 0.026 nan 8.210 nan 0.000 0.409 42 D N 0.900 121.309 120.400 0.015 0.000 2.123 42 D HA -0.205 4.377 4.640 -0.097 0.000 0.196 42 D C 2.030 178.290 176.300 -0.065 0.000 0.992 42 D CA 1.200 55.192 54.000 -0.013 0.000 0.833 42 D CB -0.057 40.741 40.800 -0.003 0.000 0.954 42 D HN 0.109 nan 8.370 nan 0.000 0.455 43 L N 0.383 121.530 121.223 -0.127 0.000 2.083 43 L HA -0.133 4.149 4.340 -0.097 0.000 0.209 43 L C 2.405 179.167 176.870 -0.181 0.000 1.083 43 L CA 1.967 56.667 54.840 -0.232 0.000 0.752 43 L CB -0.821 40.956 42.059 -0.470 0.000 0.899 43 L HN 0.145 nan 8.230 nan 0.000 0.433 44 S N -1.033 114.599 115.700 -0.114 0.000 2.368 44 S HA -0.206 4.206 4.470 -0.097 0.000 0.225 44 S C 2.026 176.560 174.600 -0.110 0.000 1.030 44 S CA 1.528 59.682 58.200 -0.077 0.000 0.999 44 S CB -0.926 62.267 63.200 -0.012 0.000 0.844 44 S HN 0.485 nan 8.310 nan 0.000 0.459 45 L N 0.571 121.743 121.223 -0.086 0.000 2.056 45 L HA 0.024 4.306 4.340 -0.097 0.000 0.207 45 L C 2.684 179.451 176.870 -0.172 0.000 1.078 45 L CA 1.276 56.062 54.840 -0.090 0.000 0.749 45 L CB -0.621 41.427 42.059 -0.018 0.000 0.901 45 L HN 0.307 nan 8.230 nan 0.000 0.433 46 I N -0.427 120.031 120.570 -0.187 0.000 2.286 46 I HA -0.263 3.849 4.170 -0.097 0.000 0.248 46 I C 2.507 178.392 176.117 -0.386 0.000 1.115 46 I CA 1.371 62.469 61.300 -0.337 0.000 1.392 46 I CB -0.394 37.456 38.000 -0.251 0.000 1.065 46 I HN 0.259 nan 8.210 nan 0.000 0.418 47 T N 0.511 114.932 114.554 -0.221 0.000 2.708 47 T HA -0.157 4.135 4.350 -0.097 0.000 0.266 47 T C 1.999 176.482 174.700 -0.361 0.000 1.037 47 T CA 1.085 63.086 62.100 -0.165 0.000 1.146 47 T CB -0.073 68.781 68.868 -0.023 0.000 0.865 47 T HN 0.153 nan 8.240 nan 0.000 0.435 48 K N 0.905 121.000 120.400 -0.509 0.000 2.057 48 K HA -0.046 4.216 4.320 -0.097 0.000 0.206 48 K C 2.446 178.369 176.600 -1.129 0.000 1.050 48 K CA 1.091 56.798 56.287 -0.967 0.000 0.935 48 K CB -0.469 31.378 32.500 -1.088 0.000 0.715 48 K HN 0.276 nan 8.250 nan 0.000 0.439 49 Q N 0.899 120.328 119.800 -0.618 0.000 2.077 49 Q HA -0.147 4.135 4.340 -0.097 0.000 0.206 49 Q C 1.820 177.739 176.000 -0.136 0.000 0.989 49 Q CA 2.335 58.016 55.803 -0.202 0.000 0.853 49 Q CB -0.385 28.257 28.738 -0.160 0.000 0.907 49 Q HN 0.282 nan 8.270 nan 0.000 0.418 50 A N -0.872 121.777 122.820 -0.285 0.000 1.873 50 A HA -0.193 4.069 4.320 -0.097 0.000 0.215 50 A C 2.000 179.414 177.584 -0.283 0.000 1.186 50 A CA 1.708 53.586 52.037 -0.266 0.000 0.616 50 A CB -1.139 17.793 19.000 -0.113 0.000 0.823 50 A HN 0.734 nan 8.150 nan 0.000 0.442 51 H N -1.670 117.176 119.070 -0.373 0.000 2.357 51 H HA -0.231 4.267 4.556 -0.096 0.000 0.296 51 H C 1.766 177.127 175.328 0.055 0.000 1.108 51 H CA 2.576 58.443 56.048 -0.302 0.000 1.273 51 H CB -0.191 29.218 29.762 -0.590 0.000 1.367 51 H HN 0.625 nan 8.280 nan 0.000 0.498 52 W N 0.298 121.647 121.300 0.081 0.000 2.453 52 W HA 0.058 4.660 4.660 -0.097 0.000 0.289 52 W C 1.211 177.779 176.519 0.083 0.000 1.215 52 W CA 0.512 57.909 57.345 0.088 0.000 1.297 52 W CB -0.430 29.100 29.460 0.117 0.000 1.113 52 W HN 0.344 nan 8.180 nan 0.000 0.551 53 N N 0.074 118.926 118.700 0.254 0.000 2.214 53 N HA 0.071 4.753 4.740 -0.097 0.000 0.214 53 N C 0.357 175.997 175.510 0.218 0.000 1.132 53 N CA 0.142 53.348 53.050 0.260 0.000 0.856 53 N CB 0.224 38.889 38.487 0.295 0.000 1.020 53 N HN 0.183 nan 8.380 nan 0.000 0.509 54 M N 0.458 120.095 119.600 0.061 0.000 2.342 54 M HA 0.520 4.942 4.480 -0.097 0.000 0.332 54 M C -0.223 176.221 176.300 0.241 0.000 1.166 54 M CA -0.528 54.862 55.300 0.150 0.000 1.086 54 M CB 1.580 34.199 32.600 0.031 0.000 1.541 54 M HN -0.108 nan 8.290 nan 0.000 0.462 55 R N 0.888 121.511 120.500 0.204 0.000 2.663 55 R HA 0.940 5.222 4.340 -0.097 0.000 0.267 55 R C -0.654 175.699 176.300 0.087 0.000 1.038 55 R CA -0.565 55.542 56.100 0.012 0.000 0.886 55 R CB 1.260 31.478 30.300 -0.138 0.000 1.249 55 R HN 1.240 nan 8.270 nan 0.000 0.463 56 G N 0.280 109.105 108.800 0.042 0.000 2.331 56 G HA2 0.333 4.235 3.960 -0.097 0.000 0.479 56 G HA3 0.333 4.235 3.960 -0.097 0.000 0.479 56 G C -0.977 173.975 174.900 0.087 0.000 1.262 56 G CA -0.504 44.631 45.100 0.058 0.000 1.029 56 G HN 0.976 nan 8.290 nan 0.000 0.487 57 A N -0.157 122.701 122.820 0.063 0.000 2.567 57 A HA 0.459 4.721 4.320 -0.097 0.000 0.240 57 A C 1.347 178.971 177.584 0.066 0.000 1.053 57 A CA 1.858 53.927 52.037 0.053 0.000 0.755 57 A CB -0.268 18.751 19.000 0.032 0.000 0.978 57 A HN 2.582 nan 8.150 nan 0.000 0.507 58 N N 0.099 118.831 118.700 0.054 0.000 2.782 58 N HA -0.241 4.441 4.740 -0.097 0.000 0.251 58 N C 0.070 175.600 175.510 0.032 0.000 1.101 58 N CA 1.480 54.543 53.050 0.021 0.000 0.764 58 N CB -1.952 36.527 38.487 -0.014 0.000 1.122 58 N HN 0.825 nan 8.380 nan 0.000 0.561 59 F N 0.693 120.620 119.950 -0.039 0.000 2.046 59 F HA -0.108 4.361 4.527 -0.096 0.000 0.297 59 F C 2.066 177.838 175.800 -0.047 0.000 1.123 59 F CA 2.066 60.037 58.000 -0.049 0.000 1.199 59 F CB -0.628 38.329 39.000 -0.072 0.000 0.972 59 F HN 0.207 nan 8.300 nan 0.000 0.474 60 I N 0.904 121.317 120.570 -0.261 0.000 2.252 60 I HA -0.102 4.010 4.170 -0.097 0.000 0.245 60 I C 2.384 178.314 176.117 -0.312 0.000 1.102 60 I CA 1.722 62.770 61.300 -0.421 0.000 1.385 60 I CB -1.156 36.804 38.000 -0.067 0.000 1.064 60 I HN 0.234 nan 8.210 nan 0.000 0.414 61 A N -0.536 122.161 122.820 -0.205 0.000 1.930 61 A HA -0.108 4.154 4.320 -0.097 0.000 0.217 61 A C 2.362 179.797 177.584 -0.249 0.000 1.175 61 A CA 1.906 53.826 52.037 -0.195 0.000 0.627 61 A CB -1.130 17.775 19.000 -0.159 0.000 0.815 61 A HN 0.308 nan 8.150 nan 0.000 0.443 62 V N -0.510 119.253 119.914 -0.252 0.000 2.358 62 V HA -0.263 3.799 4.120 -0.097 0.000 0.246 62 V C 2.440 178.355 176.094 -0.298 0.000 1.047 62 V CA 2.424 64.568 62.300 -0.259 0.000 1.035 62 V CB -1.007 30.712 31.823 -0.173 0.000 0.658 62 V HN 0.859 nan 8.190 nan 0.000 0.452 63 H N 0.854 119.619 119.070 -0.508 0.000 2.289 63 H HA -0.215 4.283 4.556 -0.096 0.000 0.296 63 H C 2.270 177.460 175.328 -0.231 0.000 1.091 63 H CA 2.496 58.241 56.048 -0.505 0.000 1.274 63 H CB -0.015 29.108 29.762 -1.065 0.000 1.364 63 H HN 0.535 nan 8.280 nan 0.000 0.490 64 E N -0.230 119.823 120.200 -0.246 0.000 2.106 64 E HA -0.175 4.117 4.350 -0.097 0.000 0.192 64 E C 2.379 178.780 176.600 -0.332 0.000 0.984 64 E CA 0.968 57.228 56.400 -0.234 0.000 0.806 64 E CB -0.131 29.481 29.700 -0.147 0.000 0.750 64 E HN 0.564 nan 8.360 nan 0.000 0.458 65 M N 0.888 120.245 119.600 -0.405 0.000 2.108 65 M HA -0.194 4.228 4.480 -0.097 0.000 0.261 65 M C 1.985 177.702 176.300 -0.972 0.000 1.066 65 M CA 1.486 56.421 55.300 -0.609 0.000 1.107 65 M CB -0.005 32.233 32.600 -0.603 0.000 1.356 65 M HN 0.112 nan 8.290 nan 0.000 0.406 66 L N -0.129 120.620 121.223 -0.791 0.000 2.131 66 L HA -0.231 4.051 4.340 -0.097 0.000 0.210 66 L C 1.866 178.398 176.870 -0.562 0.000 1.092 66 L CA 0.971 55.375 54.840 -0.727 0.000 0.759 66 L CB -0.939 40.873 42.059 -0.411 0.000 0.903 66 L HN 0.287 nan 8.230 nan 0.000 0.435 67 D N 0.189 120.265 120.400 -0.541 0.000 2.144 67 D HA -0.119 4.463 4.640 -0.097 0.000 0.200 67 D C 2.151 178.273 176.300 -0.297 0.000 0.978 67 D CA 1.379 55.099 54.000 -0.467 0.000 0.833 67 D CB -0.206 40.340 40.800 -0.423 0.000 0.961 67 D HN 0.302 nan 8.370 nan 0.000 0.470 68 G N 0.038 108.657 108.800 -0.302 0.000 2.418 68 G HA2 -0.239 3.663 3.960 -0.097 0.000 0.217 68 G HA3 -0.239 3.663 3.960 -0.097 0.000 0.217 68 G C 1.337 176.185 174.900 -0.086 0.000 1.158 68 G CA 0.264 45.268 45.100 -0.161 0.000 0.771 68 G HN 0.148 nan 8.290 nan 0.000 0.545 69 F N 1.302 120.987 119.950 -0.442 0.000 2.102 69 F HA 0.000 4.469 4.527 -0.096 0.000 0.298 69 F C 2.634 178.315 175.800 -0.198 0.000 1.105 69 F CA 1.053 58.691 58.000 -0.603 0.000 1.239 69 F CB -1.087 37.583 39.000 -0.550 0.000 0.991 69 F HN 0.115 nan 8.300 nan 0.000 0.474 70 R N 0.643 121.150 120.500 0.011 0.000 2.083 70 R HA -0.148 4.134 4.340 -0.097 0.000 0.237 70 R C 2.028 178.340 176.300 0.020 0.000 1.137 70 R CA 2.378 58.465 56.100 -0.021 0.000 0.951 70 R CB -1.315 28.890 30.300 -0.159 0.000 0.851 70 R HN 0.209 nan 8.270 nan 0.000 0.434 71 T N 0.345 114.898 114.554 -0.001 0.000 2.720 71 T HA -0.117 4.175 4.350 -0.097 0.000 0.268 71 T C 1.777 176.524 174.700 0.078 0.000 1.037 71 T CA 1.660 63.773 62.100 0.022 0.000 1.144 71 T CB -0.557 68.312 68.868 0.001 0.000 0.864 71 T HN 0.467 nan 8.240 nan 0.000 0.444 72 A N 1.081 123.998 122.820 0.162 0.000 1.898 72 A HA 0.056 4.318 4.320 -0.097 0.000 0.216 72 A C 2.313 180.094 177.584 0.329 0.000 1.181 72 A CA 1.069 53.261 52.037 0.258 0.000 0.620 72 A CB -0.802 18.539 19.000 0.568 0.000 0.819 72 A HN 0.468 nan 8.150 nan 0.000 0.442 73 L N -0.707 120.733 121.223 0.362 0.000 2.042 73 L HA -0.184 4.098 4.340 -0.097 0.000 0.210 73 L C 2.790 179.846 176.870 0.310 0.000 1.076 73 L CA 1.848 56.924 54.840 0.393 0.000 0.749 73 L CB -1.003 41.181 42.059 0.209 0.000 0.893 73 L HN 0.337 nan 8.230 nan 0.000 0.432 74 T N -1.231 113.422 114.554 0.165 0.000 2.746 74 T HA -0.228 4.064 4.350 -0.097 0.000 0.267 74 T C 1.478 176.216 174.700 0.065 0.000 1.039 74 T CA 1.737 63.897 62.100 0.101 0.000 1.142 74 T CB -0.266 68.633 68.868 0.053 0.000 0.866 74 T HN 0.369 nan 8.240 nan 0.000 0.444 75 D N 0.469 120.881 120.400 0.019 0.000 2.084 75 D HA -0.158 4.424 4.640 -0.097 0.000 0.194 75 D C 2.078 178.324 176.300 -0.090 0.000 0.990 75 D CA 1.188 55.143 54.000 -0.075 0.000 0.826 75 D CB -0.071 40.629 40.800 -0.167 0.000 0.971 75 D HN 0.431 nan 8.370 nan 0.000 0.453 76 H N -0.383 118.734 119.070 0.078 0.000 2.353 76 H HA -0.062 4.434 4.556 -0.099 0.000 0.300 76 H C 2.344 177.610 175.328 -0.103 0.000 1.090 76 H CA 1.547 57.597 56.048 0.003 0.000 1.327 76 H CB -0.533 29.268 29.762 0.066 0.000 1.383 76 H HN 0.317 nan 8.280 nan 0.000 0.508 77 L N 0.177 121.442 121.223 0.070 0.000 2.141 77 L HA -0.023 4.259 4.340 -0.097 0.000 0.209 77 L C 1.934 178.795 176.870 -0.015 0.000 1.094 77 L CA 2.091 56.913 54.840 -0.031 0.000 0.763 77 L CB -0.693 41.416 42.059 0.083 0.000 0.908 77 L HN -0.040 nan 8.230 nan 0.000 0.437 78 D N 0.073 120.476 120.400 0.005 0.000 2.117 78 D HA -0.197 4.385 4.640 -0.097 0.000 0.197 78 D C 1.928 178.212 176.300 -0.027 0.000 0.987 78 D CA 1.961 55.956 54.000 -0.008 0.000 0.829 78 D CB -0.019 40.777 40.800 -0.007 0.000 0.961 78 D HN 0.439 nan 8.370 nan 0.000 0.460 79 T N -0.173 114.361 114.554 -0.033 0.000 2.746 79 T HA -0.153 4.139 4.350 -0.097 0.000 0.267 79 T C 2.011 176.671 174.700 -0.068 0.000 1.039 79 T CA 1.212 63.285 62.100 -0.045 0.000 1.142 79 T CB -0.209 68.640 68.868 -0.032 0.000 0.866 79 T HN 0.217 nan 8.240 nan 0.000 0.444 80 M N 0.870 120.423 119.600 -0.079 0.000 2.099 80 M HA -0.031 4.391 4.480 -0.097 0.000 0.262 80 M C 2.894 179.154 176.300 -0.066 0.000 1.067 80 M CA 1.567 56.809 55.300 -0.096 0.000 1.124 80 M CB -0.533 32.008 32.600 -0.098 0.000 1.353 80 M HN 0.309 nan 8.290 nan 0.000 0.410 81 A N 0.504 123.297 122.820 -0.045 0.000 1.908 81 A HA -0.200 4.062 4.320 -0.097 0.000 0.218 81 A C 1.915 179.479 177.584 -0.033 0.000 1.181 81 A CA 1.910 53.931 52.037 -0.027 0.000 0.627 81 A CB -0.751 18.241 19.000 -0.013 0.000 0.818 81 A HN 0.564 nan 8.150 nan 0.000 0.445 82 E N -1.231 118.945 120.200 -0.039 0.000 2.208 82 E HA -0.165 4.127 4.350 -0.097 0.000 0.193 82 E C 2.228 178.796 176.600 -0.054 0.000 0.988 82 E CA 0.888 57.264 56.400 -0.040 0.000 0.828 82 E CB -0.085 29.593 29.700 -0.037 0.000 0.763 82 E HN 0.453 nan 8.360 nan 0.000 0.478 83 R N 1.436 121.892 120.500 -0.072 0.000 2.081 83 R HA -0.079 4.203 4.340 -0.097 0.000 0.235 83 R C 1.991 178.245 176.300 -0.078 0.000 1.131 83 R CA 1.606 57.651 56.100 -0.092 0.000 0.960 83 R CB -0.660 29.556 30.300 -0.140 0.000 0.856 83 R HN 0.137 nan 8.270 nan 0.000 0.436 84 A N -0.359 122.424 122.820 -0.062 0.000 1.902 84 A HA -0.094 4.168 4.320 -0.097 0.000 0.217 84 A C 2.291 179.852 177.584 -0.038 0.000 1.181 84 A CA 1.789 53.800 52.037 -0.043 0.000 0.623 84 A CB -0.644 18.342 19.000 -0.024 0.000 0.818 84 A HN 0.184 nan 8.150 nan 0.000 0.443 85 V N -0.229 119.663 119.914 -0.036 0.000 2.427 85 V HA -0.289 3.773 4.120 -0.097 0.000 0.248 85 V C 2.551 178.619 176.094 -0.043 0.000 1.051 85 V CA 2.101 64.382 62.300 -0.032 0.000 1.048 85 V CB -0.953 30.855 31.823 -0.024 0.000 0.666 85 V HN 0.637 nan 8.190 nan 0.000 0.456 86 Q N -0.173 119.596 119.800 -0.052 0.000 2.181 86 Q HA -0.143 4.139 4.340 -0.097 0.000 0.205 86 Q C 1.990 177.946 176.000 -0.072 0.000 0.980 86 Q CA 1.427 57.193 55.803 -0.062 0.000 0.862 86 Q CB -0.226 28.473 28.738 -0.065 0.000 0.905 86 Q HN 0.543 nan 8.270 nan 0.000 0.429 87 L N -1.031 120.152 121.223 -0.066 0.000 2.599 87 L HA 0.125 4.407 4.340 -0.097 0.000 0.230 87 L C 1.070 177.904 176.870 -0.060 0.000 1.141 87 L CA 0.421 55.221 54.840 -0.066 0.000 0.877 87 L CB -0.024 41.999 42.059 -0.059 0.000 1.009 87 L HN 0.462 nan 8.230 nan 0.000 0.447 88 G N -0.458 108.309 108.800 -0.054 0.000 2.176 88 G HA2 -0.205 3.697 3.960 -0.097 0.000 0.232 88 G HA3 -0.205 3.697 3.960 -0.097 0.000 0.232 88 G C 0.509 175.396 174.900 -0.020 0.000 0.986 88 G CA -0.219 44.856 45.100 -0.041 0.000 0.643 88 G HN 0.502 nan 8.290 nan 0.000 0.522 89 G N -1.166 107.622 108.800 -0.021 0.000 2.557 89 G HA2 0.631 4.533 3.960 -0.097 0.000 0.292 89 G HA3 0.631 4.533 3.960 -0.097 0.000 0.292 89 G C -0.213 174.683 174.900 -0.007 0.000 1.237 89 G CA 0.016 45.110 45.100 -0.010 0.000 0.978 89 G HN 0.918 nan 8.290 nan 0.000 0.498 90 V N 0.658 120.571 119.914 -0.001 0.000 2.370 90 V HA 0.567 4.629 4.120 -0.097 0.000 0.283 90 V C 0.706 176.801 176.094 0.003 0.000 1.023 90 V CA -0.769 61.532 62.300 0.002 0.000 0.857 90 V CB 0.975 32.802 31.823 0.006 0.000 0.985 90 V HN 0.999 nan 8.190 nan 0.000 0.443 91 A N 6.579 129.399 122.820 0.001 0.000 2.409 91 A HA 0.679 4.941 4.320 -0.097 0.000 0.262 91 A C -0.408 177.181 177.584 0.010 0.000 1.113 91 A CA -0.175 51.864 52.037 0.004 0.000 0.790 91 A CB 0.003 19.003 19.000 -0.001 0.000 1.046 91 A HN 0.819 nan 8.150 nan 0.000 0.496 92 L N 3.048 124.279 121.223 0.014 0.000 2.294 92 L HA 0.601 4.883 4.340 -0.097 0.000 0.283 92 L C 0.957 177.841 176.870 0.023 0.000 1.015 92 L CA -0.101 54.749 54.840 0.018 0.000 0.831 92 L CB 1.783 43.853 42.059 0.018 0.000 1.217 92 L HN 0.880 nan 8.230 nan 0.000 0.420 93 G N 0.650 109.464 108.800 0.024 0.000 4.385 93 G HA2 0.087 3.989 3.960 -0.097 0.000 0.283 93 G HA3 0.087 3.989 3.960 -0.097 0.000 0.283 93 G C 0.273 175.191 174.900 0.030 0.000 1.020 93 G CA 0.029 45.147 45.100 0.029 0.000 0.790 93 G HN 0.510 nan 8.290 nan 0.000 0.420 94 T N -2.646 111.924 114.554 0.027 0.000 2.882 94 T HA 0.367 4.659 4.350 -0.097 0.000 0.287 94 T C 1.584 176.301 174.700 0.029 0.000 1.014 94 T CA 0.467 62.584 62.100 0.027 0.000 1.049 94 T CB 1.611 70.493 68.868 0.023 0.000 1.001 94 T HN -0.144 nan 8.240 nan 0.000 0.525 95 T N 1.594 116.167 114.554 0.031 0.000 2.699 95 T HA -0.179 4.113 4.350 -0.097 0.000 0.268 95 T C 2.055 176.773 174.700 0.030 0.000 1.036 95 T CA 1.949 64.069 62.100 0.033 0.000 1.147 95 T CB -0.419 68.470 68.868 0.035 0.000 0.862 95 T HN 0.669 nan 8.240 nan 0.000 0.446 96 Q N 0.358 120.174 119.800 0.027 0.000 2.084 96 Q HA -0.015 4.267 4.340 -0.097 0.000 0.202 96 Q C 2.501 178.515 176.000 0.023 0.000 0.978 96 Q CA 0.939 56.756 55.803 0.024 0.000 0.844 96 Q CB -0.715 28.035 28.738 0.021 0.000 0.898 96 Q HN 0.354 nan 8.270 nan 0.000 0.426 97 V N 0.287 120.215 119.914 0.024 0.000 2.307 97 V HA -0.232 3.830 4.120 -0.097 0.000 0.245 97 V C 1.999 178.108 176.094 0.025 0.000 1.045 97 V CA 1.615 63.929 62.300 0.023 0.000 1.024 97 V CB -0.469 31.368 31.823 0.023 0.000 0.651 97 V HN 0.320 nan 8.190 nan 0.000 0.449 98 I N 0.570 121.157 120.570 0.029 0.000 2.226 98 I HA -0.259 3.853 4.170 -0.097 0.000 0.245 98 I C 2.490 178.625 176.117 0.029 0.000 1.100 98 I CA 1.881 63.199 61.300 0.031 0.000 1.374 98 I CB -0.631 37.390 38.000 0.034 0.000 1.057 98 I HN 0.400 nan 8.210 nan 0.000 0.413 99 N N 0.761 119.478 118.700 0.030 0.000 2.166 99 N HA -0.209 4.473 4.740 -0.097 0.000 0.186 99 N C 1.987 177.512 175.510 0.026 0.000 1.019 99 N CA 1.975 55.043 53.050 0.030 0.000 0.856 99 N CB 0.080 38.586 38.487 0.031 0.000 0.993 99 N HN 0.441 nan 8.380 nan 0.000 0.426 100 S N -0.543 115.170 115.700 0.023 0.000 2.414 100 S HA 0.083 4.494 4.470 -0.097 0.000 0.227 100 S C 1.552 176.163 174.600 0.018 0.000 1.022 100 S CA 0.497 58.709 58.200 0.020 0.000 0.958 100 S CB 0.166 63.377 63.200 0.018 0.000 0.797 100 S HN 0.160 nan 8.310 nan 0.000 0.493 101 K N 0.944 121.356 120.400 0.020 0.000 2.380 101 K HA 0.261 4.523 4.320 -0.097 0.000 0.198 101 K C 0.655 177.266 176.600 0.018 0.000 1.070 101 K CA 0.174 56.472 56.287 0.018 0.000 1.040 101 K CB -0.076 32.435 32.500 0.019 0.000 0.903 101 K HN 0.418 nan 8.250 nan 0.000 0.549 102 T N 3.793 118.359 114.554 0.020 0.000 2.928 102 T HA 0.064 4.356 4.350 -0.097 0.000 0.305 102 T C -1.568 173.140 174.700 0.014 0.000 1.035 102 T CA -0.995 61.116 62.100 0.019 0.000 1.145 102 T CB 0.800 69.681 68.868 0.022 0.000 0.963 102 T HN 0.011 nan 8.240 nan 0.000 0.545 103 P HA 0.186 nan 4.420 nan 0.000 0.251 103 P C 0.021 177.325 177.300 0.007 0.000 1.223 103 P CA 0.164 63.266 63.100 0.004 0.000 0.796 103 P CB 0.203 31.901 31.700 -0.004 0.000 1.068 104 L N 0.833 122.062 121.223 0.011 0.000 2.305 104 L HA 0.284 4.566 4.340 -0.097 0.000 0.281 104 L C 0.976 177.870 176.870 0.039 0.000 1.085 104 L CA -0.817 54.035 54.840 0.021 0.000 0.813 104 L CB 0.692 42.760 42.059 0.016 0.000 1.157 104 L HN -0.123 nan 8.230 nan 0.000 0.436 105 K N 2.274 122.699 120.400 0.042 0.000 2.489 105 K HA -0.005 4.257 4.320 -0.097 0.000 0.278 105 K C 0.342 176.983 176.600 0.069 0.000 1.000 105 K CA -0.090 56.222 56.287 0.041 0.000 1.012 105 K CB 0.676 33.191 32.500 0.026 0.000 0.903 105 K HN 0.586 nan 8.250 nan 0.000 0.485 106 S N 3.415 119.150 115.700 0.059 0.000 2.593 106 S HA -0.140 4.272 4.470 -0.097 0.000 0.300 106 S C -0.696 173.967 174.600 0.105 0.000 1.267 106 S CA -0.169 58.081 58.200 0.084 0.000 1.065 106 S CB -0.026 63.208 63.200 0.057 0.000 0.807 106 S HN 0.452 nan 8.310 nan 0.000 0.499 107 Y N 7.101 127.419 120.300 0.030 0.000 2.319 107 Y HA 0.384 4.876 4.550 -0.096 0.000 0.328 107 Y C -1.732 174.184 175.900 0.027 0.000 1.133 107 Y CA -1.949 56.172 58.100 0.035 0.000 1.265 107 Y CB 0.632 39.126 38.460 0.056 0.000 1.218 107 Y HN 0.530 nan 8.280 nan 0.000 0.508 108 P HA 0.058 nan 4.420 nan 0.000 0.271 108 P C -0.061 177.208 177.300 -0.052 0.000 1.216 108 P CA 0.227 63.199 63.100 -0.212 0.000 0.771 108 P CB 1.089 32.589 31.700 -0.334 0.000 0.864 109 L N 1.665 122.898 121.223 0.017 0.000 2.592 109 L HA 0.056 4.338 4.340 -0.097 0.000 0.227 109 L C 1.006 177.879 176.870 0.006 0.000 1.127 109 L CA 0.571 55.455 54.840 0.074 0.000 0.884 109 L CB -0.345 41.767 42.059 0.089 0.000 1.065 109 L HN 0.392 nan 8.230 nan 0.000 0.457 110 D N 0.371 120.732 120.400 -0.066 0.000 2.535 110 D HA 0.126 4.708 4.640 -0.097 0.000 0.229 110 D C 0.361 176.552 176.300 -0.182 0.000 1.238 110 D CA -0.255 53.697 54.000 -0.080 0.000 0.824 110 D CB -0.205 40.585 40.800 -0.016 0.000 1.045 110 D HN 0.326 nan 8.370 nan 0.000 0.500 111 I N -3.017 117.363 120.570 -0.317 0.000 2.577 111 I HA 0.586 4.698 4.170 -0.097 0.000 0.305 111 I C 0.001 175.818 176.117 -0.499 0.000 0.986 111 I CA -0.842 60.239 61.300 -0.366 0.000 1.189 111 I CB 1.718 39.448 38.000 -0.450 0.000 1.355 111 I HN -0.265 nan 8.210 nan 0.000 0.476 112 H N 0.417 119.522 119.070 0.058 0.000 2.998 112 H HA 0.255 4.753 4.556 -0.097 0.000 0.223 112 H C -0.134 175.348 175.328 0.256 0.000 0.906 112 H CA -0.366 55.821 56.048 0.231 0.000 1.014 112 H CB 0.348 30.185 29.762 0.125 0.000 1.389 112 H HN 0.515 nan 8.280 nan 0.000 0.467 113 N N 1.926 120.769 118.700 0.237 0.000 2.412 113 N HA -0.071 4.611 4.740 -0.097 0.000 0.254 113 N C 1.310 176.969 175.510 0.248 0.000 1.232 113 N CA 0.169 53.331 53.050 0.188 0.000 0.880 113 N CB 1.358 39.904 38.487 0.098 0.000 1.076 113 N HN 0.024 nan 8.380 nan 0.000 0.458 114 V N 2.252 122.299 119.914 0.221 0.000 2.324 114 V HA -0.281 3.781 4.120 -0.097 0.000 0.250 114 V C 2.265 178.456 176.094 0.161 0.000 1.060 114 V CA 1.682 64.106 62.300 0.207 0.000 1.042 114 V CB -0.300 31.612 31.823 0.147 0.000 0.650 114 V HN 0.608 nan 8.190 nan 0.000 0.450 115 Q N -0.611 119.253 119.800 0.107 0.000 2.124 115 Q HA -0.199 4.083 4.340 -0.097 0.000 0.202 115 Q C 2.063 178.100 176.000 0.062 0.000 0.977 115 Q CA 1.590 57.436 55.803 0.071 0.000 0.850 115 Q CB -0.542 28.224 28.738 0.046 0.000 0.901 115 Q HN 0.658 nan 8.270 nan 0.000 0.429 116 D N -0.249 120.177 120.400 0.043 0.000 2.117 116 D HA -0.125 4.456 4.640 -0.097 0.000 0.197 116 D C 1.876 178.154 176.300 -0.037 0.000 0.987 116 D CA 1.102 55.081 54.000 -0.034 0.000 0.829 116 D CB -0.287 40.450 40.800 -0.105 0.000 0.961 116 D HN 0.432 nan 8.370 nan 0.000 0.460 117 H N 0.100 119.214 119.070 0.074 0.000 2.353 117 H HA 0.025 4.523 4.556 -0.097 0.000 0.300 117 H C 2.260 177.668 175.328 0.132 0.000 1.090 117 H CA 0.753 56.888 56.048 0.146 0.000 1.327 117 H CB -0.080 29.783 29.762 0.168 0.000 1.383 117 H HN 0.038 nan 8.280 nan 0.000 0.508 118 L N 0.348 121.689 121.223 0.196 0.000 2.046 118 L HA -0.212 4.070 4.340 -0.097 0.000 0.208 118 L C 2.197 179.125 176.870 0.097 0.000 1.077 118 L CA 1.430 56.340 54.840 0.115 0.000 0.747 118 L CB -0.249 41.851 42.059 0.068 0.000 0.896 118 L HN 0.251 nan 8.230 nan 0.000 0.432 119 K N -0.505 119.940 120.400 0.076 0.000 2.057 119 K HA -0.143 4.119 4.320 -0.097 0.000 0.206 119 K C 2.105 178.745 176.600 0.067 0.000 1.050 119 K CA 1.041 57.360 56.287 0.054 0.000 0.935 119 K CB -0.048 32.465 32.500 0.022 0.000 0.715 119 K HN 0.204 nan 8.250 nan 0.000 0.439 120 E N 1.050 121.288 120.200 0.063 0.000 2.077 120 E HA -0.159 4.133 4.350 -0.097 0.000 0.193 120 E C 2.149 178.904 176.600 0.258 0.000 0.989 120 E CA 1.000 57.444 56.400 0.073 0.000 0.800 120 E CB -0.203 29.414 29.700 -0.138 0.000 0.746 120 E HN 0.297 nan 8.360 nan 0.000 0.452 121 L N 0.578 121.994 121.223 0.322 0.000 2.046 121 L HA -0.159 4.123 4.340 -0.097 0.000 0.208 121 L C 2.596 179.616 176.870 0.249 0.000 1.077 121 L CA 1.194 56.225 54.840 0.319 0.000 0.747 121 L CB -0.571 41.601 42.059 0.188 0.000 0.896 121 L HN 0.062 nan 8.230 nan 0.000 0.432 122 A N -0.111 122.795 122.820 0.142 0.000 1.908 122 A HA -0.250 4.012 4.320 -0.097 0.000 0.218 122 A C 1.924 179.593 177.584 0.142 0.000 1.181 122 A CA 2.105 54.213 52.037 0.118 0.000 0.627 122 A CB -0.554 18.494 19.000 0.081 0.000 0.818 122 A HN 0.368 nan 8.150 nan 0.000 0.445 123 D N -0.617 119.857 120.400 0.124 0.000 2.117 123 D HA -0.112 4.470 4.640 -0.097 0.000 0.197 123 D C 2.237 178.601 176.300 0.106 0.000 0.987 123 D CA 1.261 55.317 54.000 0.095 0.000 0.829 123 D CB -0.285 40.556 40.800 0.067 0.000 0.961 123 D HN 0.472 nan 8.370 nan 0.000 0.460 124 R N -0.752 119.841 120.500 0.156 0.000 2.075 124 R HA -0.049 4.233 4.340 -0.097 0.000 0.226 124 R C 2.338 178.677 176.300 0.066 0.000 1.114 124 R CA 0.558 56.727 56.100 0.115 0.000 0.972 124 R CB -0.326 30.067 30.300 0.154 0.000 0.869 124 R HN 0.219 nan 8.270 nan 0.000 0.437 125 Y N 0.761 121.057 120.300 -0.007 0.000 2.207 125 Y HA -0.229 4.264 4.550 -0.095 0.000 0.287 125 Y C 2.446 178.311 175.900 -0.059 0.000 1.156 125 Y CA 1.432 59.501 58.100 -0.052 0.000 1.182 125 Y CB -0.419 38.023 38.460 -0.029 0.000 0.979 125 Y HN 0.139 nan 8.280 nan 0.000 0.521 126 A N -0.819 122.073 122.820 0.119 0.000 1.930 126 A HA -0.112 4.150 4.320 -0.097 0.000 0.217 126 A C 2.422 180.007 177.584 0.002 0.000 1.175 126 A CA 1.620 53.689 52.037 0.054 0.000 0.627 126 A CB -1.135 17.899 19.000 0.058 0.000 0.815 126 A HN 0.228 nan 8.150 nan 0.000 0.443 127 V N -0.257 119.654 119.914 -0.005 0.000 2.287 127 V HA -0.260 3.802 4.120 -0.097 0.000 0.248 127 V C 2.586 178.640 176.094 -0.067 0.000 1.053 127 V CA 2.212 64.495 62.300 -0.029 0.000 1.027 127 V CB -0.805 31.006 31.823 -0.021 0.000 0.646 127 V HN 0.382 nan 8.190 nan 0.000 0.447 128 V N 0.058 119.898 119.914 -0.122 0.000 2.307 128 V HA -0.204 3.858 4.120 -0.097 0.000 0.245 128 V C 2.673 178.676 176.094 -0.152 0.000 1.045 128 V CA 1.875 64.062 62.300 -0.188 0.000 1.024 128 V CB -1.132 30.450 31.823 -0.402 0.000 0.651 128 V HN 0.552 nan 8.190 nan 0.000 0.449 129 A N 0.603 123.342 122.820 -0.135 0.000 1.877 129 A HA -0.232 4.030 4.320 -0.097 0.000 0.216 129 A C 2.063 179.604 177.584 -0.071 0.000 1.186 129 A CA 2.115 54.093 52.037 -0.098 0.000 0.620 129 A CB -0.689 18.276 19.000 -0.058 0.000 0.822 129 A HN 0.582 nan 8.150 nan 0.000 0.443 130 N N -0.129 118.538 118.700 -0.055 0.000 2.244 130 N HA -0.131 4.551 4.740 -0.097 0.000 0.183 130 N C 1.404 176.879 175.510 -0.060 0.000 1.016 130 N CA 1.634 54.656 53.050 -0.047 0.000 0.866 130 N CB -0.423 38.045 38.487 -0.031 0.000 0.980 130 N HN 0.688 nan 8.380 nan 0.000 0.430 131 D N 0.112 120.471 120.400 -0.068 0.000 2.103 131 D HA -0.052 4.530 4.640 -0.097 0.000 0.199 131 D C 1.860 178.084 176.300 -0.126 0.000 0.978 131 D CA 0.368 54.319 54.000 -0.083 0.000 0.829 131 D CB 0.054 40.811 40.800 -0.072 0.000 0.981 131 D HN -0.072 nan 8.370 nan 0.000 0.464 132 V N 0.289 120.133 119.914 -0.118 0.000 2.515 132 V HA -0.133 3.929 4.120 -0.097 0.000 0.250 132 V C 2.367 178.359 176.094 -0.170 0.000 1.058 132 V CA 1.649 63.836 62.300 -0.190 0.000 1.064 132 V CB -0.435 31.367 31.823 -0.035 0.000 0.675 132 V HN 0.174 nan 8.190 nan 0.000 0.461 133 R N -0.238 120.201 120.500 -0.101 0.000 2.081 133 R HA -0.176 4.106 4.340 -0.097 0.000 0.235 133 R C 2.380 178.638 176.300 -0.070 0.000 1.131 133 R CA 1.932 57.988 56.100 -0.073 0.000 0.960 133 R CB -0.165 30.099 30.300 -0.060 0.000 0.856 133 R HN 0.486 nan 8.270 nan 0.000 0.436 134 K N -0.468 119.883 120.400 -0.082 0.000 2.148 134 K HA -0.038 4.224 4.320 -0.097 0.000 0.204 134 K C 1.952 178.500 176.600 -0.087 0.000 1.050 134 K CA 1.080 57.325 56.287 -0.070 0.000 0.942 134 K CB -0.007 32.454 32.500 -0.064 0.000 0.724 134 K HN 0.177 nan 8.250 nan 0.000 0.446 135 A N 1.425 124.139 122.820 -0.177 0.000 2.019 135 A HA -0.134 4.128 4.320 -0.097 0.000 0.219 135 A C 2.025 179.591 177.584 -0.031 0.000 1.164 135 A CA 1.106 52.986 52.037 -0.262 0.000 0.644 135 A CB -0.586 17.947 19.000 -0.778 0.000 0.805 135 A HN 0.174 nan 8.150 nan 0.000 0.449 136 I N -0.227 120.359 120.570 0.027 0.000 2.151 136 I HA -0.270 3.842 4.170 -0.097 0.000 0.243 136 I C 2.635 178.818 176.117 0.110 0.000 1.080 136 I CA 1.462 62.861 61.300 0.164 0.000 1.339 136 I CB -0.606 37.443 38.000 0.082 0.000 1.039 136 I HN 0.391 nan 8.210 nan 0.000 0.409 137 G N -0.115 108.713 108.800 0.046 0.000 2.484 137 G HA2 -0.146 3.756 3.960 -0.097 0.000 0.218 137 G HA3 -0.146 3.756 3.960 -0.097 0.000 0.218 137 G C 1.465 176.386 174.900 0.034 0.000 1.130 137 G CA 0.252 45.369 45.100 0.029 0.000 0.784 137 G HN 0.432 nan 8.290 nan 0.000 0.543 138 E N 0.301 120.526 120.200 0.042 0.000 2.358 138 E HA 0.199 4.491 4.350 -0.097 0.000 0.195 138 E C 1.337 177.982 176.600 0.074 0.000 1.010 138 E CA 0.106 56.531 56.400 0.043 0.000 0.856 138 E CB 0.159 29.873 29.700 0.024 0.000 0.795 138 E HN 0.337 nan 8.360 nan 0.000 0.504 139 A N 1.854 124.747 122.820 0.122 0.000 2.376 139 A HA 0.089 4.351 4.320 -0.097 0.000 0.298 139 A C 0.617 178.224 177.584 0.038 0.000 1.271 139 A CA -0.070 52.033 52.037 0.109 0.000 0.926 139 A CB 0.171 19.263 19.000 0.153 0.000 1.141 139 A HN 0.011 nan 8.150 nan 0.000 0.539 140 K N 1.853 122.264 120.400 0.019 0.000 2.504 140 K HA 0.022 4.284 4.320 -0.097 0.000 0.199 140 K C -0.478 176.112 176.600 -0.017 0.000 1.028 140 K CA 0.151 56.438 56.287 0.001 0.000 1.164 140 K CB 0.009 32.510 32.500 0.002 0.000 0.877 140 K HN 0.768 nan 8.250 nan 0.000 0.508 141 D N -0.027 120.354 120.400 -0.032 0.000 2.381 141 D HA 0.079 4.660 4.640 -0.097 0.000 0.235 141 D C 0.252 176.509 176.300 -0.070 0.000 1.068 141 D CA -0.322 53.645 54.000 -0.056 0.000 0.832 141 D CB 1.575 42.329 40.800 -0.077 0.000 1.101 141 D HN -0.008 nan 8.370 nan 0.000 0.515 142 E N 1.668 121.833 120.200 -0.058 0.000 2.077 142 E HA -0.143 4.149 4.350 -0.097 0.000 0.193 142 E C 0.984 177.534 176.600 -0.083 0.000 0.989 142 E CA 1.111 57.476 56.400 -0.057 0.000 0.800 142 E CB 0.158 29.833 29.700 -0.042 0.000 0.746 142 E HN 0.521 nan 8.360 nan 0.000 0.452 143 D N -0.237 120.106 120.400 -0.094 0.000 2.123 143 D HA -0.130 4.452 4.640 -0.097 0.000 0.196 143 D C 1.887 178.077 176.300 -0.184 0.000 0.992 143 D CA 1.503 55.434 54.000 -0.115 0.000 0.833 143 D CB -0.494 40.243 40.800 -0.105 0.000 0.954 143 D HN 0.148 nan 8.370 nan 0.000 0.455 144 T N 0.588 114.997 114.554 -0.240 0.000 2.777 144 T HA -0.081 4.211 4.350 -0.097 0.000 0.266 144 T C 2.020 176.403 174.700 -0.528 0.000 1.040 144 T CA 1.413 63.238 62.100 -0.458 0.000 1.141 144 T CB -0.293 68.315 68.868 -0.433 0.000 0.868 144 T HN 0.196 nan 8.240 nan 0.000 0.444 145 A N 1.522 124.201 122.820 -0.235 0.000 1.940 145 A HA -0.183 4.079 4.320 -0.097 0.000 0.219 145 A C 2.071 179.623 177.584 -0.054 0.000 1.176 145 A CA 2.190 54.187 52.037 -0.065 0.000 0.631 145 A CB -0.838 18.159 19.000 -0.006 0.000 0.814 145 A HN 0.548 nan 8.150 nan 0.000 0.446 146 D N -0.448 119.897 120.400 -0.092 0.000 2.144 146 D HA -0.092 4.490 4.640 -0.097 0.000 0.200 146 D C 1.720 177.981 176.300 -0.065 0.000 0.978 146 D CA 1.209 55.173 54.000 -0.060 0.000 0.833 146 D CB -0.196 40.569 40.800 -0.059 0.000 0.961 146 D HN 0.487 nan 8.370 nan 0.000 0.470 147 I N -0.234 120.248 120.570 -0.146 0.000 2.163 147 I HA -0.257 3.855 4.170 -0.097 0.000 0.243 147 I C 1.680 177.779 176.117 -0.031 0.000 1.085 147 I CA 0.673 61.894 61.300 -0.133 0.000 1.347 147 I CB -0.276 37.564 38.000 -0.268 0.000 1.044 147 I HN 0.061 nan 8.210 nan 0.000 0.408 148 F N 0.874 120.770 119.950 -0.090 0.000 2.234 148 F HA -0.153 4.326 4.527 -0.082 0.000 0.299 148 F C 2.724 178.463 175.800 -0.102 0.000 1.087 148 F CA 1.200 59.134 58.000 -0.110 0.000 1.340 148 F CB -1.688 37.262 39.000 -0.083 0.000 1.031 148 F HN 0.039 nan 8.300 nan 0.000 0.500 149 T N -0.047 114.569 114.554 0.104 0.000 2.777 149 T HA -0.126 4.166 4.350 -0.097 0.000 0.266 149 T C 2.348 177.034 174.700 -0.022 0.000 1.040 149 T CA 1.350 63.465 62.100 0.025 0.000 1.141 149 T CB -0.622 68.253 68.868 0.011 0.000 0.868 149 T HN 0.245 nan 8.240 nan 0.000 0.444 150 A N 1.472 124.285 122.820 -0.011 0.000 1.902 150 A HA 0.154 4.416 4.320 -0.097 0.000 0.217 150 A C 2.631 180.107 177.584 -0.180 0.000 1.181 150 A CA 1.832 53.867 52.037 -0.003 0.000 0.623 150 A CB -1.080 17.987 19.000 0.111 0.000 0.818 150 A HN 0.504 nan 8.150 nan 0.000 0.443 151 A N -0.880 121.743 122.820 -0.329 0.000 1.898 151 A HA -0.087 4.175 4.320 -0.097 0.000 0.216 151 A C 2.493 179.894 177.584 -0.305 0.000 1.181 151 A CA 2.139 53.773 52.037 -0.671 0.000 0.620 151 A CB -0.949 17.849 19.000 -0.337 0.000 0.819 151 A HN 0.578 nan 8.150 nan 0.000 0.442 152 S N -0.667 114.946 115.700 -0.144 0.000 2.368 152 S HA -0.180 4.232 4.470 -0.097 0.000 0.225 152 S C 2.186 176.680 174.600 -0.176 0.000 1.030 152 S CA 1.396 59.525 58.200 -0.119 0.000 0.999 152 S CB -0.356 62.803 63.200 -0.068 0.000 0.844 152 S HN 0.597 nan 8.310 nan 0.000 0.459 153 R N 0.583 120.981 120.500 -0.170 0.000 2.083 153 R HA -0.091 4.191 4.340 -0.097 0.000 0.237 153 R C 2.013 178.131 176.300 -0.304 0.000 1.137 153 R CA 1.803 57.794 56.100 -0.181 0.000 0.951 153 R CB -0.457 29.772 30.300 -0.119 0.000 0.851 153 R HN 0.423 nan 8.270 nan 0.000 0.434 154 D N 0.266 120.423 120.400 -0.406 0.000 2.117 154 D HA -0.110 4.472 4.640 -0.097 0.000 0.198 154 D C 1.914 177.547 176.300 -1.111 0.000 0.982 154 D CA 0.755 54.266 54.000 -0.816 0.000 0.828 154 D CB -0.050 40.378 40.800 -0.620 0.000 0.967 154 D HN 0.040 nan 8.370 nan 0.000 0.464 155 L N 1.023 121.888 121.223 -0.596 0.000 2.046 155 L HA -0.177 4.105 4.340 -0.097 0.000 0.208 155 L C 1.702 178.427 176.870 -0.242 0.000 1.077 155 L CA 1.642 56.262 54.840 -0.367 0.000 0.747 155 L CB -0.794 41.124 42.059 -0.235 0.000 0.896 155 L HN 0.008 nan 8.230 nan 0.000 0.432 156 D N -0.550 119.716 120.400 -0.223 0.000 2.144 156 D HA -0.177 4.405 4.640 -0.097 0.000 0.200 156 D C 2.161 178.414 176.300 -0.080 0.000 0.978 156 D CA 0.891 54.822 54.000 -0.114 0.000 0.833 156 D CB 0.064 40.800 40.800 -0.108 0.000 0.961 156 D HN 0.223 nan 8.370 nan 0.000 0.470 157 K N -0.162 120.112 120.400 -0.208 0.000 2.026 157 K HA -0.138 4.124 4.320 -0.097 0.000 0.208 157 K C 1.856 178.353 176.600 -0.172 0.000 1.048 157 K CA 0.966 57.167 56.287 -0.144 0.000 0.929 157 K CB -0.112 32.204 32.500 -0.306 0.000 0.713 157 K HN -0.015 nan 8.250 nan 0.000 0.439 158 F N 1.229 120.939 119.950 -0.400 0.000 2.146 158 F HA -0.131 4.338 4.527 -0.097 0.000 0.298 158 F C 2.177 177.755 175.800 -0.371 0.000 1.096 158 F CA 0.420 57.998 58.000 -0.702 0.000 1.275 158 F CB -1.202 37.138 39.000 -1.101 0.000 1.008 158 F HN 0.079 nan 8.300 nan 0.000 0.480 159 L N -0.312 120.936 121.223 0.042 0.000 2.012 159 L HA -0.214 4.067 4.340 -0.097 0.000 0.210 159 L C 2.278 179.246 176.870 0.163 0.000 1.073 159 L CA 1.789 56.681 54.840 0.086 0.000 0.748 159 L CB -1.232 40.895 42.059 0.113 0.000 0.891 159 L HN 0.326 nan 8.230 nan 0.000 0.431 160 W N -0.370 120.943 121.300 0.023 0.000 2.355 160 W HA -0.248 4.354 4.660 -0.098 0.000 0.309 160 W C 2.174 178.846 176.519 0.256 0.000 1.206 160 W CA 1.501 58.902 57.345 0.093 0.000 1.284 160 W CB -0.721 28.769 29.460 0.050 0.000 1.145 160 W HN 0.161 nan 8.180 nan 0.000 0.502 161 F N 0.727 120.517 119.950 -0.266 0.000 2.134 161 F HA -0.181 4.289 4.527 -0.095 0.000 0.299 161 F C 2.352 178.051 175.800 -0.167 0.000 1.097 161 F CA 1.335 59.111 58.000 -0.374 0.000 1.264 161 F CB -1.444 37.536 39.000 -0.033 0.000 1.001 161 F HN -0.084 nan 8.300 nan 0.000 0.479 162 I N -0.117 120.541 120.570 0.146 0.000 2.142 162 I HA -0.288 3.824 4.170 -0.097 0.000 0.240 162 I C 2.277 178.409 176.117 0.026 0.000 1.078 162 I CA 1.461 62.792 61.300 0.052 0.000 1.343 162 I CB -0.544 37.438 38.000 -0.031 0.000 1.046 162 I HN 0.106 nan 8.210 nan 0.000 0.405 163 E N 0.412 120.645 120.200 0.055 0.000 2.118 163 E HA -0.182 4.110 4.350 -0.097 0.000 0.195 163 E C 2.181 178.809 176.600 0.047 0.000 0.992 163 E CA 1.459 57.901 56.400 0.070 0.000 0.804 163 E CB -0.090 29.685 29.700 0.124 0.000 0.741 163 E HN 0.364 nan 8.360 nan 0.000 0.458 164 S N 0.781 116.480 115.700 -0.002 0.000 2.515 164 S HA 0.002 4.414 4.470 -0.097 0.000 0.231 164 S C 1.259 175.818 174.600 -0.068 0.000 0.987 164 S CA 0.287 58.462 58.200 -0.042 0.000 0.936 164 S CB 0.004 63.089 63.200 -0.192 0.000 0.766 164 S HN 0.258 nan 8.310 nan 0.000 0.528 165 N N 0.852 119.512 118.700 -0.067 0.000 2.280 165 N HA 0.212 4.894 4.740 -0.097 0.000 0.192 165 N C -0.005 175.493 175.510 -0.020 0.000 1.109 165 N CA 0.158 53.170 53.050 -0.063 0.000 0.855 165 N CB 0.365 38.802 38.487 -0.084 0.000 0.974 165 N HN 0.398 nan 8.380 nan 0.000 0.482 166 I N 1.731 122.301 120.570 0.002 0.000 2.496 166 I HA 0.026 4.138 4.170 -0.097 0.000 0.285 166 I C 0.965 177.092 176.117 0.017 0.000 1.080 166 I CA -0.030 61.280 61.300 0.017 0.000 1.404 166 I CB 0.820 38.837 38.000 0.030 0.000 1.403 166 I HN -0.104 nan 8.210 nan 0.000 0.539 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.292 4.350 -0.097 0.000 0.291 167 E CA 0.000 56.409 56.400 0.015 0.000 0.976 167 E CB 0.000 29.709 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440