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 2a46_1_A DATA FIRST_RESID 5 DATA SEQUENCE NKFIGDDMKM TYHMDGCVNG HYFTVKGEGN GKPYEGTQTS TFKVTMANGG DATA SEQUENCE PLAFSFDILS TVFXXXNRCF TAYPTSMPDY FKQAFPDGMS YERTFTYEDG DATA SEQUENCE GVATASWEIS LKGNCFEHKS TFHGVNFPAD GPVMAKKTTG WDPSFEKMTV DATA SEQUENCE CDGILKGDVT AFLMLQGGGN YRCQFHTSYK TKKPVTMPPN HVVEHRIART DATA SEQUENCE DLDKGGNSVQ LTEHAVAHIT 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.600 175.510 0.150 0.000 1.280 5 N CA 0.000 53.171 53.050 0.201 0.000 0.885 5 N CB 0.000 38.645 38.487 0.264 0.000 1.341 6 K N 1.186 121.583 120.400 -0.005 0.000 2.360 6 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 6 K C 0.858 177.318 176.600 -0.232 0.000 1.046 6 K CA 1.279 57.463 56.287 -0.172 0.000 0.940 6 K CB 0.017 32.317 32.500 -0.334 0.000 0.748 6 K HN 0.404 nan 8.250 nan 0.000 0.465 7 F N 0.727 120.711 119.950 0.057 0.000 2.456 7 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 7 F C 0.932 176.733 175.800 0.002 0.000 1.104 7 F CA 0.225 58.244 58.000 0.033 0.000 1.435 7 F CB 0.257 39.297 39.000 0.066 0.000 1.078 7 F HN -0.133 nan 8.300 nan 0.000 0.546 8 I N 0.647 121.340 120.570 0.205 0.000 2.312 8 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 8 I C 0.762 177.001 176.117 0.203 0.000 1.008 8 I CA -0.366 61.006 61.300 0.119 0.000 1.226 8 I CB 0.255 38.307 38.000 0.088 0.000 1.371 8 I HN -0.067 nan 8.210 nan 0.000 0.468 9 G N 4.311 113.185 108.800 0.124 0.000 2.535 9 G HA2 0.232 4.192 3.960 -0.000 0.000 0.303 9 G HA3 0.232 4.192 3.960 -0.000 0.000 0.303 9 G C 0.485 175.546 174.900 0.269 0.000 1.237 9 G CA -0.305 44.894 45.100 0.164 0.000 0.986 9 G HN 0.580 nan 8.290 nan 0.000 0.494 10 D N -0.378 120.142 120.400 0.200 0.000 2.178 10 D HA -0.022 4.618 4.640 -0.000 0.000 0.202 10 D C 0.049 176.471 176.300 0.203 0.000 0.974 10 D CA 1.232 55.370 54.000 0.230 0.000 0.841 10 D CB 0.302 41.171 40.800 0.115 0.000 0.953 10 D HN 0.315 nan 8.370 nan 0.000 0.478 11 D N 0.169 120.659 120.400 0.149 0.000 2.649 11 D HA 0.319 4.959 4.640 -0.000 0.000 0.249 11 D C 0.157 176.540 176.300 0.138 0.000 1.112 11 D CA -0.244 53.845 54.000 0.149 0.000 0.850 11 D CB 2.333 43.195 40.800 0.103 0.000 1.399 11 D HN -0.134 nan 8.370 nan 0.000 0.503 12 M N 0.971 120.696 119.600 0.208 0.000 2.658 12 M HA 0.428 4.908 4.480 -0.000 0.000 0.295 12 M C -0.445 175.986 176.300 0.217 0.000 1.248 12 M CA -0.814 54.600 55.300 0.190 0.000 0.843 12 M CB 3.066 35.831 32.600 0.275 0.000 1.749 12 M HN -0.028 nan 8.290 nan 0.000 0.464 13 K N 0.979 121.469 120.400 0.150 0.000 2.295 13 K HA 0.873 5.193 4.320 -0.000 0.000 0.239 13 K C -1.424 175.276 176.600 0.167 0.000 0.991 13 K CA -0.792 55.568 56.287 0.122 0.000 0.845 13 K CB 2.351 34.881 32.500 0.050 0.000 1.197 13 K HN 0.493 nan 8.250 nan 0.000 0.441 14 M N 0.297 119.949 119.600 0.088 0.000 2.484 14 M HA 0.310 4.790 4.480 -0.000 0.000 0.289 14 M C -0.764 175.448 176.300 -0.147 0.000 1.206 14 M CA -0.494 54.796 55.300 -0.016 0.000 0.892 14 M CB 2.487 35.026 32.600 -0.101 0.000 1.712 14 M HN 0.524 nan 8.290 nan 0.000 0.462 15 T N 1.203 115.602 114.554 -0.258 0.000 2.912 15 T HA 0.836 5.186 4.350 -0.000 0.000 0.299 15 T C -2.024 172.541 174.700 -0.226 0.000 1.052 15 T CA -0.415 61.603 62.100 -0.137 0.000 0.996 15 T CB 0.763 69.634 68.868 0.004 0.000 1.070 15 T HN 0.479 nan 8.240 nan 0.000 0.465 16 Y N 1.906 122.287 120.300 0.133 0.000 2.512 16 Y HA 0.622 5.172 4.550 0.000 0.000 0.348 16 Y C -0.257 175.819 175.900 0.294 0.000 0.990 16 Y CA -1.016 57.229 58.100 0.242 0.000 1.033 16 Y CB 1.948 40.519 38.460 0.185 0.000 1.259 16 Y HN 0.819 nan 8.280 nan 0.000 0.461 17 H N 2.837 122.183 119.070 0.459 0.000 2.934 17 H HA 0.629 5.185 4.556 -0.000 0.000 0.340 17 H C -1.586 173.983 175.328 0.402 0.000 1.008 17 H CA -0.789 55.472 56.048 0.355 0.000 1.317 17 H CB 1.363 31.272 29.762 0.245 0.000 1.670 17 H HN 0.780 nan 8.280 nan 0.000 0.516 18 M N 4.458 123.857 119.600 -0.335 0.000 2.395 18 M HA 0.413 4.893 4.480 -0.000 0.000 0.307 18 M C -1.707 174.422 176.300 -0.285 0.000 1.091 18 M CA -0.619 54.634 55.300 -0.079 0.000 0.919 18 M CB 1.663 34.378 32.600 0.192 0.000 1.662 18 M HN 0.592 nan 8.290 nan 0.000 0.440 19 D N 3.179 123.537 120.400 -0.070 0.000 2.278 19 D HA 0.701 5.341 4.640 -0.000 0.000 0.245 19 D C -0.587 175.598 176.300 -0.192 0.000 1.052 19 D CA 0.088 54.047 54.000 -0.068 0.000 0.834 19 D CB 2.182 43.041 40.800 0.099 0.000 1.194 19 D HN 0.876 nan 8.370 nan 0.000 0.481 20 G N -0.208 108.248 108.800 -0.572 0.000 2.708 20 G HA2 0.538 4.498 3.960 -0.000 0.000 0.289 20 G HA3 0.538 4.498 3.960 -0.000 0.000 0.289 20 G C -1.601 172.979 174.900 -0.533 0.000 1.416 20 G CA -0.453 44.267 45.100 -0.634 0.000 0.829 20 G HN 0.562 nan 8.290 nan 0.000 0.480 21 C N 0.271 119.552 119.300 -0.033 0.000 2.642 21 C HA 0.714 5.174 4.460 -0.000 0.000 0.344 21 C C -1.126 173.922 174.990 0.097 0.000 1.110 21 C CA -0.288 58.716 59.018 -0.023 0.000 1.298 21 C CB 0.466 28.088 27.740 -0.197 0.000 1.827 21 C HN 0.665 nan 8.230 nan 0.000 0.467 22 V N 6.726 126.681 119.914 0.069 0.000 2.482 22 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 22 V C 0.087 176.175 176.094 -0.009 0.000 1.026 22 V CA -0.329 61.892 62.300 -0.131 0.000 0.856 22 V CB 1.562 32.934 31.823 -0.751 0.000 1.001 22 V HN 0.988 nan 8.190 nan 0.000 0.424 23 N N 3.974 122.671 118.700 -0.005 0.000 2.721 23 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 23 N C 1.175 176.679 175.510 -0.009 0.000 1.072 23 N CA 1.921 55.009 53.050 0.063 0.000 0.710 23 N CB -0.991 37.599 38.487 0.171 0.000 0.993 23 N HN 1.508 nan 8.380 nan 0.000 0.547 24 G N -2.205 106.523 108.800 -0.120 0.000 2.205 24 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 24 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 24 G C -0.158 174.546 174.900 -0.327 0.000 0.980 24 G CA 0.486 45.448 45.100 -0.229 0.000 0.632 24 G HN 0.706 nan 8.290 nan 0.000 0.533 25 H N -0.088 118.930 119.070 -0.087 0.000 2.782 25 H HA 0.545 5.101 4.556 -0.000 0.000 0.285 25 H C 0.082 175.477 175.328 0.112 0.000 1.093 25 H CA -0.184 55.911 56.048 0.077 0.000 1.410 25 H CB 0.202 30.084 29.762 0.200 0.000 1.439 25 H HN 0.364 nan 8.280 nan 0.000 0.469 26 Y N 3.785 124.289 120.300 0.341 0.000 2.304 26 Y HA 0.288 4.838 4.550 -0.000 0.000 0.327 26 Y C 0.082 176.223 175.900 0.401 0.000 1.209 26 Y CA -0.294 57.970 58.100 0.273 0.000 1.299 26 Y CB 0.571 39.113 38.460 0.138 0.000 1.249 26 Y HN 0.582 nan 8.280 nan 0.000 0.519 27 F N -1.385 118.763 119.950 0.331 0.000 2.741 27 F HA 0.790 5.317 4.527 -0.000 0.000 0.313 27 F C -1.157 174.765 175.800 0.204 0.000 1.153 27 F CA -1.164 56.981 58.000 0.243 0.000 0.931 27 F CB 1.332 40.470 39.000 0.230 0.000 1.335 27 F HN 0.374 nan 8.300 nan 0.000 0.460 28 T N -0.603 114.115 114.554 0.273 0.000 2.896 28 T HA 0.840 5.190 4.350 -0.000 0.000 0.297 28 T C -1.630 173.228 174.700 0.263 0.000 1.108 28 T CA -0.846 61.332 62.100 0.129 0.000 1.004 28 T CB 1.663 70.613 68.868 0.136 0.000 1.159 28 T HN 0.884 nan 8.240 nan 0.000 0.499 29 V N 1.849 121.853 119.914 0.150 0.000 2.789 29 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 29 V C -0.942 175.234 176.094 0.136 0.000 1.073 29 V CA -0.995 61.438 62.300 0.221 0.000 0.921 29 V CB 2.157 34.214 31.823 0.389 0.000 1.009 29 V HN 0.876 nan 8.190 nan 0.000 0.426 30 K N 1.963 122.453 120.400 0.151 0.000 2.318 30 K HA 0.903 5.223 4.320 -0.000 0.000 0.249 30 K C -0.064 176.575 176.600 0.065 0.000 0.942 30 K CA -0.444 55.938 56.287 0.158 0.000 0.808 30 K CB 2.388 34.973 32.500 0.141 0.000 1.189 30 K HN 1.033 nan 8.250 nan 0.000 0.428 31 G N 0.572 109.401 108.800 0.049 0.000 2.677 31 G HA2 0.597 4.557 3.960 -0.000 0.000 0.291 31 G HA3 0.597 4.557 3.960 -0.000 0.000 0.291 31 G C -1.545 173.325 174.900 -0.050 0.000 1.435 31 G CA -0.534 44.385 45.100 -0.302 0.000 0.826 31 G HN 0.370 nan 8.290 nan 0.000 0.491 32 E N -1.101 118.950 120.200 -0.248 0.000 2.343 32 E HA 0.632 4.982 4.350 -0.000 0.000 0.278 32 E C -0.419 176.106 176.600 -0.126 0.000 0.910 32 E CA -0.882 55.471 56.400 -0.079 0.000 0.757 32 E CB 2.773 32.416 29.700 -0.094 0.000 1.218 32 E HN 0.893 nan 8.360 nan 0.000 0.435 33 G N 1.590 110.389 108.800 -0.001 0.000 2.645 33 G HA2 0.483 4.443 3.960 -0.000 0.000 0.292 33 G HA3 0.483 4.443 3.960 -0.000 0.000 0.292 33 G C -1.366 173.529 174.900 -0.009 0.000 1.415 33 G CA -0.535 44.548 45.100 -0.029 0.000 0.785 33 G HN 0.382 nan 8.290 nan 0.000 0.483 34 N N -1.103 117.574 118.700 -0.038 0.000 2.277 34 N HA 0.715 5.455 4.740 -0.000 0.000 0.286 34 N C -0.622 174.861 175.510 -0.045 0.000 1.140 34 N CA -0.296 52.757 53.050 0.004 0.000 0.799 34 N CB 2.618 41.109 38.487 0.007 0.000 1.596 34 N HN 1.018 nan 8.380 nan 0.000 0.473 35 G N 0.229 109.072 108.800 0.072 0.000 2.649 35 G HA2 0.463 4.422 3.960 -0.000 0.000 0.290 35 G HA3 0.463 4.422 3.960 -0.000 0.000 0.290 35 G C -1.585 173.552 174.900 0.395 0.000 1.426 35 G CA -0.548 44.603 45.100 0.086 0.000 0.794 35 G HN 0.297 nan 8.290 nan 0.000 0.483 36 K N 1.624 122.259 120.400 0.393 0.000 2.527 36 K HA 0.291 4.611 4.320 -0.000 0.000 0.240 36 K C -1.957 174.845 176.600 0.337 0.000 0.989 36 K CA -1.705 54.777 56.287 0.325 0.000 0.985 36 K CB 2.881 35.512 32.500 0.217 0.000 1.221 36 K HN 0.086 nan 8.250 nan 0.000 0.458 37 P HA -0.194 nan 4.420 nan 0.000 0.216 37 P C 0.560 177.718 177.300 -0.237 0.000 1.153 37 P CA 1.422 64.364 63.100 -0.263 0.000 0.858 37 P CB 0.068 31.408 31.700 -0.600 0.000 0.789 38 Y N -0.342 120.008 120.300 0.083 0.000 2.439 38 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 38 Y C 2.193 178.151 175.900 0.097 0.000 1.130 38 Y CA 0.885 59.038 58.100 0.088 0.000 1.254 38 Y CB -0.847 37.656 38.460 0.073 0.000 1.000 38 Y HN 0.080 nan 8.280 nan 0.000 0.554 39 E N -0.814 119.521 120.200 0.225 0.000 2.385 39 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 39 E C 1.481 178.169 176.600 0.146 0.000 1.013 39 E CA 0.491 56.996 56.400 0.176 0.000 0.866 39 E CB 0.036 29.837 29.700 0.169 0.000 0.832 39 E HN 0.486 nan 8.360 nan 0.000 0.500 40 G N 2.287 111.177 108.800 0.149 0.000 2.160 40 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 40 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 40 G C 0.278 175.262 174.900 0.139 0.000 1.022 40 G CA 0.613 45.791 45.100 0.131 0.000 0.741 40 G HN 0.329 nan 8.290 nan 0.000 0.508 41 T N -2.561 112.085 114.554 0.154 0.000 2.907 41 T HA 0.817 5.167 4.350 -0.000 0.000 0.292 41 T C -0.678 173.975 174.700 -0.078 0.000 1.043 41 T CA 0.107 62.200 62.100 -0.013 0.000 1.003 41 T CB 2.538 71.399 68.868 -0.013 0.000 1.084 41 T HN 1.351 nan 8.240 nan 0.000 0.483 42 Q N -0.078 119.573 119.800 -0.249 0.000 2.545 42 Q HA 0.632 4.972 4.340 -0.000 0.000 0.273 42 Q C -1.779 174.077 176.000 -0.241 0.000 0.975 42 Q CA -1.069 54.527 55.803 -0.345 0.000 0.876 42 Q CB 1.607 29.883 28.738 -0.770 0.000 1.472 42 Q HN 0.609 nan 8.270 nan 0.000 0.389 43 T N 1.204 115.648 114.554 -0.182 0.000 2.916 43 T HA 0.733 5.083 4.350 -0.000 0.000 0.298 43 T C -1.047 173.579 174.700 -0.123 0.000 1.031 43 T CA -0.535 61.492 62.100 -0.121 0.000 0.993 43 T CB 1.847 70.661 68.868 -0.090 0.000 1.045 43 T HN 0.560 nan 8.240 nan 0.000 0.454 44 S N 1.045 116.666 115.700 -0.132 0.000 2.588 44 S HA 0.778 5.248 4.470 -0.000 0.000 0.275 44 S C -0.808 173.523 174.600 -0.448 0.000 1.130 44 S CA -0.802 57.219 58.200 -0.299 0.000 0.855 44 S CB 2.141 65.091 63.200 -0.417 0.000 1.116 44 S HN 0.682 nan 8.310 nan 0.000 0.472 45 T N 2.166 116.315 114.554 -0.674 0.000 2.829 45 T HA 0.719 5.069 4.350 -0.000 0.000 0.280 45 T C -1.246 172.863 174.700 -0.985 0.000 0.999 45 T CA -0.252 61.496 62.100 -0.587 0.000 0.983 45 T CB 0.341 69.017 68.868 -0.319 0.000 0.968 45 T HN 0.352 nan 8.240 nan 0.000 0.446 46 F N 1.527 121.280 119.950 -0.328 0.000 2.579 46 F HA 0.748 5.275 4.527 -0.000 0.000 0.324 46 F C 0.135 175.787 175.800 -0.247 0.000 1.058 46 F CA -1.229 56.568 58.000 -0.339 0.000 0.944 46 F CB 1.841 40.572 39.000 -0.449 0.000 1.245 46 F HN 0.228 nan 8.300 nan 0.000 0.477 47 K N 1.521 121.936 120.400 0.025 0.000 2.545 47 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 47 K C -1.971 174.675 176.600 0.076 0.000 0.948 47 K CA -0.403 55.888 56.287 0.007 0.000 0.827 47 K CB 1.404 33.899 32.500 -0.009 0.000 1.128 47 K HN 0.422 nan 8.250 nan 0.000 0.429 48 V N 3.698 123.647 119.914 0.059 0.000 2.439 48 V HA 0.491 4.611 4.120 -0.000 0.000 0.282 48 V C -0.318 175.825 176.094 0.081 0.000 1.039 48 V CA -0.585 61.781 62.300 0.109 0.000 0.913 48 V CB 1.733 33.575 31.823 0.032 0.000 0.983 48 V HN 0.838 nan 8.190 nan 0.000 0.460 49 T N 6.416 121.061 114.554 0.152 0.000 2.809 49 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 49 T C -0.034 174.785 174.700 0.198 0.000 1.015 49 T CA -0.529 61.651 62.100 0.134 0.000 0.954 49 T CB 0.705 69.651 68.868 0.131 0.000 0.950 49 T HN 0.373 nan 8.240 nan 0.000 0.450 50 M N 2.305 121.997 119.600 0.153 0.000 2.238 50 M HA 0.283 4.763 4.480 -0.000 0.000 0.347 50 M C 1.656 178.085 176.300 0.215 0.000 1.173 50 M CA -0.631 54.799 55.300 0.216 0.000 1.147 50 M CB 0.064 32.743 32.600 0.132 0.000 1.547 50 M HN 0.737 nan 8.290 nan 0.000 0.455 51 A N 3.351 126.336 122.820 0.275 0.000 1.978 51 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 51 A C 1.285 178.965 177.584 0.159 0.000 1.170 51 A CA 1.544 53.709 52.037 0.213 0.000 0.636 51 A CB -0.384 18.764 19.000 0.246 0.000 0.810 51 A HN 0.847 nan 8.150 nan 0.000 0.448 52 N N -0.154 118.647 118.700 0.169 0.000 2.279 52 N HA 0.311 5.051 4.740 -0.000 0.000 0.226 52 N C 0.771 176.337 175.510 0.093 0.000 1.126 52 N CA 0.882 54.006 53.050 0.123 0.000 0.846 52 N CB 0.242 38.808 38.487 0.131 0.000 1.050 52 N HN 0.613 nan 8.380 nan 0.000 0.502 53 G N 0.198 109.051 108.800 0.089 0.000 2.877 53 G HA2 0.168 4.128 3.960 -0.000 0.000 0.279 53 G HA3 0.168 4.128 3.960 -0.000 0.000 0.279 53 G C 0.104 175.029 174.900 0.041 0.000 1.431 53 G CA -0.186 44.949 45.100 0.058 0.000 0.883 53 G HN 0.781 nan 8.290 nan 0.000 0.547 54 G N -1.479 107.330 108.800 0.015 0.000 2.662 54 G HA2 0.392 4.352 3.960 -0.000 0.000 0.686 54 G HA3 0.392 4.352 3.960 -0.000 0.000 0.686 54 G C -2.106 172.770 174.900 -0.039 0.000 1.271 54 G CA 0.268 45.365 45.100 -0.006 0.000 0.816 54 G HN 1.355 nan 8.290 nan 0.000 0.608 55 P HA 0.401 nan 4.420 nan 0.000 0.270 55 P C 0.438 177.631 177.300 -0.178 0.000 1.223 55 P CA -0.645 62.386 63.100 -0.115 0.000 0.785 55 P CB 0.578 32.209 31.700 -0.115 0.000 0.923 56 L N 1.776 122.847 121.223 -0.252 0.000 2.601 56 L HA 0.104 4.444 4.340 -0.000 0.000 0.277 56 L C 1.156 177.729 176.870 -0.494 0.000 1.219 56 L CA 0.498 55.074 54.840 -0.441 0.000 0.915 56 L CB -0.418 41.364 42.059 -0.463 0.000 1.160 56 L HN 0.514 nan 8.230 nan 0.000 0.494 57 A N 5.797 128.261 122.820 -0.594 0.000 2.238 57 A HA 0.282 4.602 4.320 -0.000 0.000 0.208 57 A C 0.119 177.471 177.584 -0.385 0.000 1.177 57 A CA 0.625 52.382 52.037 -0.466 0.000 0.804 57 A CB -0.886 17.793 19.000 -0.535 0.000 0.823 57 A HN 0.786 nan 8.150 nan 0.000 0.482 58 F N -4.254 115.468 119.950 -0.380 0.000 2.741 58 F HA 0.609 5.136 4.527 -0.000 0.000 0.313 58 F C -0.119 175.479 175.800 -0.337 0.000 1.153 58 F CA -1.154 56.616 58.000 -0.384 0.000 0.931 58 F CB 0.616 39.331 39.000 -0.475 0.000 1.335 58 F HN -0.229 nan 8.300 nan 0.000 0.460 59 S N 1.103 116.756 115.700 -0.077 0.000 2.546 59 S HA 0.046 4.516 4.470 -0.000 0.000 0.290 59 S C 0.653 175.222 174.600 -0.053 0.000 1.262 59 S CA -0.331 57.804 58.200 -0.108 0.000 1.083 59 S CB -0.348 62.775 63.200 -0.129 0.000 0.859 59 S HN 0.676 nan 8.310 nan 0.000 0.495 60 F N 4.254 124.059 119.950 -0.242 0.000 2.333 60 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 60 F C 1.648 177.370 175.800 -0.130 0.000 1.083 60 F CA 1.432 59.298 58.000 -0.223 0.000 1.395 60 F CB -0.000 38.858 39.000 -0.236 0.000 1.056 60 F HN 0.639 nan 8.300 nan 0.000 0.529 61 D N 0.848 121.266 120.400 0.029 0.000 2.265 61 D HA -0.192 4.447 4.640 -0.000 0.000 0.208 61 D C 2.319 178.692 176.300 0.122 0.000 0.977 61 D CA 1.617 55.649 54.000 0.053 0.000 0.871 61 D CB -0.466 40.217 40.800 -0.195 0.000 0.925 61 D HN 0.580 nan 8.370 nan 0.000 0.485 62 I N -2.434 118.083 120.570 -0.088 0.000 2.830 62 I HA -0.090 4.080 4.170 -0.000 0.000 0.263 62 I C 1.732 177.578 176.117 -0.452 0.000 1.230 62 I CA 0.826 62.059 61.300 -0.110 0.000 1.480 62 I CB -0.186 37.682 38.000 -0.220 0.000 1.095 62 I HN -0.104 nan 8.210 nan 0.000 0.455 63 L N 1.070 121.873 121.223 -0.700 0.000 2.463 63 L HA 0.057 4.397 4.340 -0.000 0.000 0.219 63 L C 2.854 179.265 176.870 -0.764 0.000 1.088 63 L CA 0.810 55.039 54.840 -1.018 0.000 0.849 63 L CB -0.428 40.846 42.059 -1.308 0.000 1.012 63 L HN 0.354 nan 8.230 nan 0.000 0.468 64 S N 0.085 115.527 115.700 -0.429 0.000 2.380 64 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 64 S C 2.031 176.563 174.600 -0.113 0.000 1.043 64 S CA 2.061 60.196 58.200 -0.108 0.000 1.038 64 S CB -1.176 62.155 63.200 0.218 0.000 0.872 64 S HN 0.574 nan 8.310 nan 0.000 0.456 65 T N -0.907 113.583 114.554 -0.106 0.000 3.072 65 T HA 0.170 4.520 4.350 -0.000 0.000 0.266 65 T C 1.620 176.182 174.700 -0.230 0.000 1.127 65 T CA 0.717 62.747 62.100 -0.117 0.000 1.107 65 T CB -0.526 68.264 68.868 -0.131 0.000 0.910 65 T HN 0.257 nan 8.240 nan 0.000 0.513 66 V N 0.164 119.785 119.914 -0.488 0.000 2.407 66 V HA 0.163 4.283 4.120 -0.000 0.000 0.245 66 V C 1.367 176.866 176.094 -0.993 0.000 1.041 66 V CA 0.777 62.473 62.300 -1.006 0.000 1.040 66 V CB -0.674 30.584 31.823 -0.941 0.000 0.671 66 V HN 0.459 nan 8.190 nan 0.000 0.455 72 R N 1.008 121.586 120.500 0.131 0.000 2.357 72 R HA 0.047 4.387 4.340 -0.000 0.000 0.202 72 R C 1.048 177.201 176.300 -0.245 0.000 1.047 72 R CA 0.397 56.261 56.100 -0.393 0.000 1.034 72 R CB -0.601 28.700 30.300 -1.665 0.000 0.875 72 R HN 0.565 nan 8.270 nan 0.000 0.473 73 C N -0.096 119.132 119.300 -0.119 0.000 2.432 73 C HA -0.030 4.430 4.460 -0.000 0.000 0.282 73 C C 1.149 175.900 174.990 -0.399 0.000 1.388 73 C CA 0.143 59.017 59.018 -0.240 0.000 1.777 73 C CB -1.031 26.381 27.740 -0.547 0.000 1.882 73 C HN 0.217 nan 8.230 nan 0.000 0.520 74 F N 1.693 121.593 119.950 -0.083 0.000 2.640 74 F HA 0.237 4.764 4.527 0.000 0.000 0.354 74 F C 0.652 176.424 175.800 -0.047 0.000 1.213 74 F CA 0.413 58.382 58.000 -0.052 0.000 1.314 74 F CB -0.310 38.672 39.000 -0.031 0.000 1.679 74 F HN 0.020 nan 8.300 nan 0.000 0.622 75 T N 0.847 115.432 114.554 0.051 0.000 2.971 75 T HA 0.577 4.927 4.350 -0.000 0.000 0.304 75 T C -0.376 174.328 174.700 0.008 0.000 1.038 75 T CA -0.801 61.295 62.100 -0.006 0.000 1.007 75 T CB 1.693 70.551 68.868 -0.017 0.000 1.055 75 T HN 0.292 nan 8.240 nan 0.000 0.451 76 A N 3.230 126.012 122.820 -0.063 0.000 2.350 76 A HA 0.603 4.923 4.320 -0.000 0.000 0.293 76 A C -0.962 176.562 177.584 -0.100 0.000 1.231 76 A CA -0.054 51.980 52.037 -0.005 0.000 0.883 76 A CB -0.397 18.605 19.000 0.003 0.000 1.133 76 A HN 0.785 nan 8.150 nan 0.000 0.533 77 Y N 2.716 123.036 120.300 0.034 0.000 2.420 77 Y HA 0.453 5.003 4.550 0.000 0.000 0.334 77 Y C -1.845 174.082 175.900 0.045 0.000 1.094 77 Y CA -2.060 56.053 58.100 0.022 0.000 1.126 77 Y CB 1.448 39.926 38.460 0.030 0.000 1.217 77 Y HN 0.515 nan 8.280 nan 0.000 0.462 78 P HA 0.009 nan 4.420 nan 0.000 0.267 78 P C 0.826 178.215 177.300 0.149 0.000 1.205 78 P CA 0.128 63.308 63.100 0.134 0.000 0.765 78 P CB 0.718 32.479 31.700 0.102 0.000 0.828 79 T N -0.091 114.537 114.554 0.123 0.000 2.755 79 T HA -0.287 4.063 4.350 -0.000 0.000 0.266 79 T C 1.638 176.385 174.700 0.079 0.000 1.041 79 T CA 2.123 64.287 62.100 0.105 0.000 1.147 79 T CB -1.019 67.892 68.868 0.071 0.000 0.847 79 T HN 0.454 nan 8.240 nan 0.000 0.478 80 S N 1.184 116.924 115.700 0.066 0.000 2.406 80 S HA 0.174 4.644 4.470 -0.000 0.000 0.224 80 S C 1.124 175.744 174.600 0.034 0.000 1.030 80 S CA 0.102 58.329 58.200 0.045 0.000 0.958 80 S CB -0.679 62.545 63.200 0.039 0.000 0.811 80 S HN 0.733 nan 8.310 nan 0.000 0.489 81 M N 3.373 123.001 119.600 0.047 0.000 2.248 81 M HA 0.231 4.711 4.480 -0.000 0.000 0.345 81 M C -2.629 173.640 176.300 -0.053 0.000 1.243 81 M CA -1.542 53.768 55.300 0.017 0.000 1.090 81 M CB 0.267 32.905 32.600 0.063 0.000 1.683 81 M HN -0.026 nan 8.290 nan 0.000 0.450 82 P HA 0.036 nan 4.420 nan 0.000 0.267 82 P C -1.355 175.772 177.300 -0.288 0.000 1.209 82 P CA 0.178 63.203 63.100 -0.125 0.000 0.763 82 P CB 0.284 31.936 31.700 -0.079 0.000 0.816 83 D N 2.652 122.866 120.400 -0.309 0.000 2.456 83 D HA 0.016 4.656 4.640 -0.000 0.000 0.219 83 D C 0.668 176.786 176.300 -0.303 0.000 1.126 83 D CA -0.555 53.126 54.000 -0.531 0.000 0.890 83 D CB 0.061 40.648 40.800 -0.355 0.000 1.025 83 D HN 0.303 nan 8.370 nan 0.000 0.511 84 Y N 3.800 123.780 120.300 -0.532 0.000 2.207 84 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 84 Y C 1.085 176.673 175.900 -0.520 0.000 1.156 84 Y CA 1.778 59.536 58.100 -0.570 0.000 1.182 84 Y CB -0.120 37.809 38.460 -0.885 0.000 0.979 84 Y HN 0.364 nan 8.280 nan 0.000 0.521 85 F N -0.371 119.570 119.950 -0.015 0.000 2.219 85 F HA -0.015 4.512 4.527 -0.000 0.000 0.294 85 F C 2.243 178.107 175.800 0.106 0.000 1.086 85 F CA 1.115 59.137 58.000 0.036 0.000 1.330 85 F CB -0.482 38.587 39.000 0.114 0.000 1.047 85 F HN -0.243 nan 8.300 nan 0.000 0.495 86 K N 0.292 120.813 120.400 0.202 0.000 2.148 86 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 86 K C 1.949 178.662 176.600 0.188 0.000 1.050 86 K CA 1.147 57.545 56.287 0.185 0.000 0.942 86 K CB -0.309 32.230 32.500 0.065 0.000 0.724 86 K HN 0.369 nan 8.250 nan 0.000 0.446 87 Q N 0.066 119.891 119.800 0.042 0.000 2.224 87 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 87 Q C 1.909 177.862 176.000 -0.078 0.000 0.970 87 Q CA 1.012 56.805 55.803 -0.017 0.000 0.865 87 Q CB -0.030 28.638 28.738 -0.118 0.000 0.922 87 Q HN 0.313 nan 8.270 nan 0.000 0.445 88 A N -0.041 122.696 122.820 -0.137 0.000 2.172 88 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 88 A C 0.251 177.545 177.584 -0.484 0.000 1.154 88 A CA 0.599 52.422 52.037 -0.357 0.000 0.701 88 A CB -0.040 18.671 19.000 -0.482 0.000 0.789 88 A HN 0.146 nan 8.150 nan 0.000 0.465 89 F N -1.171 118.750 119.950 -0.050 0.000 2.470 89 F HA 0.427 4.954 4.527 -0.000 0.000 0.329 89 F C -1.292 174.368 175.800 -0.234 0.000 1.072 89 F CA -2.097 55.860 58.000 -0.072 0.000 0.989 89 F CB 1.330 40.365 39.000 0.059 0.000 1.193 89 F HN -0.134 nan 8.300 nan 0.000 0.481 90 P HA -0.063 nan 4.420 nan 0.000 0.236 90 P C 0.559 177.749 177.300 -0.184 0.000 1.177 90 P CA 1.028 63.999 63.100 -0.214 0.000 0.773 90 P CB 0.186 31.507 31.700 -0.631 0.000 0.878 91 D N 0.510 120.739 120.400 -0.286 0.000 2.133 91 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 91 D C 1.385 177.504 176.300 -0.302 0.000 0.997 91 D CA 1.918 55.763 54.000 -0.260 0.000 0.840 91 D CB -0.270 40.381 40.800 -0.249 0.000 0.947 91 D HN 0.300 nan 8.370 nan 0.000 0.452 92 G N -0.256 108.175 108.800 -0.615 0.000 2.423 92 G HA2 0.128 4.088 3.960 -0.000 0.000 0.684 92 G HA3 0.128 4.088 3.960 -0.000 0.000 0.684 92 G C -1.172 173.400 174.900 -0.547 0.000 1.309 92 G CA -0.526 44.213 45.100 -0.603 0.000 0.950 92 G HN 0.049 nan 8.290 nan 0.000 0.587 93 M N 0.025 119.480 119.600 -0.242 0.000 2.569 93 M HA 0.663 5.143 4.480 -0.000 0.000 0.279 93 M C -0.079 176.264 176.300 0.071 0.000 1.253 93 M CA -0.675 54.572 55.300 -0.089 0.000 0.867 93 M CB 2.726 35.374 32.600 0.079 0.000 1.727 93 M HN 1.392 nan 8.290 nan 0.000 0.467 94 S N 0.326 116.025 115.700 -0.000 0.000 2.570 94 S HA 0.810 5.280 4.470 -0.000 0.000 0.286 94 S C -1.694 172.825 174.600 -0.135 0.000 1.099 94 S CA -0.607 57.587 58.200 -0.010 0.000 0.913 94 S CB 1.604 64.771 63.200 -0.056 0.000 1.085 94 S HN 0.661 nan 8.310 nan 0.000 0.480 95 Y N 0.052 119.948 120.300 -0.674 0.000 2.499 95 Y HA 0.602 5.152 4.550 -0.000 0.000 0.347 95 Y C -0.026 175.310 175.900 -0.939 0.000 0.987 95 Y CA -0.860 56.636 58.100 -1.006 0.000 1.044 95 Y CB 2.422 39.616 38.460 -2.110 0.000 1.245 95 Y HN 0.704 nan 8.280 nan 0.000 0.461 96 E N 2.457 122.294 120.200 -0.604 0.000 2.274 96 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 96 E C -1.367 175.018 176.600 -0.358 0.000 0.891 96 E CA -0.960 55.223 56.400 -0.362 0.000 0.784 96 E CB 2.879 32.434 29.700 -0.243 0.000 1.225 96 E HN 0.445 nan 8.360 nan 0.000 0.412 97 R N 1.758 122.141 120.500 -0.194 0.000 2.628 97 R HA 0.454 4.794 4.340 -0.000 0.000 0.288 97 R C -1.276 174.839 176.300 -0.307 0.000 0.980 97 R CA -0.340 55.572 56.100 -0.314 0.000 0.891 97 R CB 1.858 31.950 30.300 -0.347 0.000 1.188 97 R HN 0.393 nan 8.270 nan 0.000 0.450 98 T N 4.481 118.834 114.554 -0.335 0.000 2.771 98 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 98 T C -1.053 173.439 174.700 -0.346 0.000 0.982 98 T CA -0.143 61.837 62.100 -0.200 0.000 0.978 98 T CB 0.404 69.235 68.868 -0.063 0.000 0.930 98 T HN 0.296 nan 8.240 nan 0.000 0.447 99 F N 2.009 121.891 119.950 -0.113 0.000 2.375 99 F HA 0.348 4.875 4.527 -0.000 0.000 0.361 99 F C 0.833 176.554 175.800 -0.133 0.000 1.117 99 F CA -0.841 57.060 58.000 -0.165 0.000 1.037 99 F CB 1.372 40.304 39.000 -0.113 0.000 1.192 99 F HN 0.346 nan 8.300 nan 0.000 0.452 100 T N 3.615 118.155 114.554 -0.024 0.000 2.853 100 T HA 0.313 4.663 4.350 -0.000 0.000 0.317 100 T C -0.552 174.090 174.700 -0.097 0.000 1.059 100 T CA -0.444 61.640 62.100 -0.027 0.000 0.954 100 T CB -0.315 68.535 68.868 -0.030 0.000 0.994 100 T HN 0.200 nan 8.240 nan 0.000 0.479 101 Y N 1.943 122.245 120.300 0.003 0.000 2.304 101 Y HA 0.152 4.702 4.550 -0.000 0.000 0.327 101 Y C 1.936 177.813 175.900 -0.037 0.000 1.209 101 Y CA -0.875 57.187 58.100 -0.063 0.000 1.299 101 Y CB 0.762 39.213 38.460 -0.015 0.000 1.249 101 Y HN 0.676 nan 8.280 nan 0.000 0.519 102 E N -0.193 120.075 120.200 0.113 0.000 2.338 102 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 102 E C 0.247 176.961 176.600 0.191 0.000 1.007 102 E CA 1.416 57.897 56.400 0.134 0.000 0.849 102 E CB -0.152 29.624 29.700 0.127 0.000 0.774 102 E HN 0.752 nan 8.360 nan 0.000 0.506 103 D N -0.479 120.095 120.400 0.290 0.000 2.368 103 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 103 D C 1.262 177.619 176.300 0.095 0.000 1.112 103 D CA 0.307 54.428 54.000 0.201 0.000 0.834 103 D CB 0.532 41.469 40.800 0.229 0.000 0.953 103 D HN 0.317 nan 8.370 nan 0.000 0.505 104 G N -0.704 108.130 108.800 0.056 0.000 2.213 104 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.236 104 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.236 104 G C 0.691 175.492 174.900 -0.164 0.000 0.991 104 G CA -0.121 44.960 45.100 -0.032 0.000 0.629 104 G HN 0.774 nan 8.290 nan 0.000 0.517 105 G N -0.547 108.076 108.800 -0.294 0.000 2.483 105 G HA2 0.604 4.564 3.960 -0.000 0.000 0.248 105 G HA3 0.604 4.564 3.960 -0.000 0.000 0.248 105 G C -0.394 174.162 174.900 -0.574 0.000 1.248 105 G CA 0.529 45.032 45.100 -0.994 0.000 0.838 105 G HN 1.117 nan 8.290 nan 0.000 0.566 106 V N 0.570 120.142 119.914 -0.569 0.000 2.888 106 V HA 0.794 4.914 4.120 -0.000 0.000 0.309 106 V C 0.036 176.121 176.094 -0.015 0.000 1.114 106 V CA -0.559 61.678 62.300 -0.105 0.000 0.940 106 V CB 1.697 33.473 31.823 -0.078 0.000 1.021 106 V HN 1.267 nan 8.190 nan 0.000 0.426 107 A N 2.355 125.284 122.820 0.181 0.000 2.475 107 A HA 0.985 5.305 4.320 -0.000 0.000 0.301 107 A C -0.322 177.285 177.584 0.038 0.000 1.059 107 A CA -0.450 51.603 52.037 0.027 0.000 0.710 107 A CB 2.095 21.067 19.000 -0.047 0.000 1.288 107 A HN 0.999 nan 8.150 nan 0.000 0.408 108 T N -0.967 113.499 114.554 -0.146 0.000 2.863 108 T HA 0.864 5.214 4.350 -0.000 0.000 0.285 108 T C -0.401 174.223 174.700 -0.127 0.000 1.009 108 T CA -0.125 61.948 62.100 -0.045 0.000 0.989 108 T CB 1.742 70.606 68.868 -0.008 0.000 1.004 108 T HN 2.025 nan 8.240 nan 0.000 0.455 109 A N 1.822 124.681 122.820 0.066 0.000 2.486 109 A HA 0.908 5.228 4.320 -0.000 0.000 0.300 109 A C -0.320 177.482 177.584 0.363 0.000 1.048 109 A CA -0.851 51.319 52.037 0.221 0.000 0.696 109 A CB 1.597 20.849 19.000 0.420 0.000 1.278 109 A HN 1.664 nan 8.150 nan 0.000 0.405 110 S N 0.171 116.115 115.700 0.407 0.000 2.540 110 S HA 0.879 5.349 4.470 -0.000 0.000 0.275 110 S C -0.965 173.921 174.600 0.475 0.000 1.123 110 S CA -0.560 57.816 58.200 0.295 0.000 0.907 110 S CB 0.808 64.056 63.200 0.081 0.000 1.081 110 S HN 1.889 nan 8.310 nan 0.000 0.476 111 W N 0.304 121.619 121.300 0.025 0.000 3.074 111 W HA 0.833 5.493 4.660 -0.000 0.000 0.332 111 W C -1.390 175.125 176.519 -0.007 0.000 1.253 111 W CA -0.704 56.619 57.345 -0.036 0.000 1.180 111 W CB 0.888 30.232 29.460 -0.193 0.000 1.445 111 W HN 0.562 nan 8.180 nan 0.000 0.573 112 E N 1.829 122.133 120.200 0.173 0.000 2.248 112 E HA 0.532 4.882 4.350 -0.000 0.000 0.267 112 E C -1.216 175.484 176.600 0.167 0.000 0.877 112 E CA -0.975 55.501 56.400 0.126 0.000 0.759 112 E CB 2.739 32.513 29.700 0.124 0.000 1.182 112 E HN 0.560 nan 8.360 nan 0.000 0.418 113 I N 1.857 122.569 120.570 0.237 0.000 2.465 113 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 113 I C 0.048 176.442 176.117 0.462 0.000 1.014 113 I CA -0.595 60.919 61.300 0.357 0.000 1.093 113 I CB 1.855 40.128 38.000 0.454 0.000 1.267 113 I HN 0.390 nan 8.210 nan 0.000 0.431 114 S N 6.228 122.192 115.700 0.439 0.000 2.634 114 S HA 0.856 5.326 4.470 -0.000 0.000 0.296 114 S C -1.050 173.804 174.600 0.424 0.000 1.104 114 S CA -0.814 57.634 58.200 0.412 0.000 0.920 114 S CB 2.635 65.969 63.200 0.223 0.000 1.111 114 S HN 0.469 nan 8.310 nan 0.000 0.493 115 L N 0.439 121.861 121.223 0.332 0.000 2.408 115 L HA 0.717 5.057 4.340 -0.000 0.000 0.268 115 L C -1.467 175.429 176.870 0.043 0.000 0.986 115 L CA -0.329 54.570 54.840 0.098 0.000 0.820 115 L CB 1.775 43.864 42.059 0.050 0.000 1.303 115 L HN 0.889 nan 8.230 nan 0.000 0.411 116 K N 4.257 124.643 120.400 -0.023 0.000 2.637 116 K HA 0.644 4.964 4.320 -0.000 0.000 0.248 116 K C 0.121 176.704 176.600 -0.027 0.000 0.971 116 K CA -0.185 56.104 56.287 0.003 0.000 0.858 116 K CB 1.645 34.158 32.500 0.021 0.000 1.170 116 K HN 0.962 nan 8.250 nan 0.000 0.443 117 G N 3.390 112.189 108.800 -0.000 0.000 2.591 117 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.298 117 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.298 117 G C 0.305 175.158 174.900 -0.079 0.000 1.195 117 G CA 0.657 45.748 45.100 -0.015 0.000 0.989 117 G HN 0.763 nan 8.290 nan 0.000 0.551 118 N N 0.166 118.818 118.700 -0.080 0.000 2.322 118 N HA 0.247 4.987 4.740 -0.000 0.000 0.194 118 N C 0.432 175.840 175.510 -0.170 0.000 1.126 118 N CA 0.834 53.812 53.050 -0.119 0.000 0.845 118 N CB -0.147 38.314 38.487 -0.044 0.000 0.976 118 N HN 0.891 nan 8.380 nan 0.000 0.475 119 C N 0.950 120.150 119.300 -0.167 0.000 2.281 119 C HA 0.575 5.035 4.460 -0.000 0.000 0.325 119 C C -0.646 174.255 174.990 -0.149 0.000 1.282 119 C CA -1.135 57.814 59.018 -0.116 0.000 1.640 119 C CB -1.476 26.245 27.740 -0.031 0.000 2.288 119 C HN 0.321 nan 8.230 nan 0.000 0.507 120 F N 4.220 124.176 119.950 0.011 0.000 2.411 120 F HA 0.384 4.911 4.527 0.000 0.000 0.350 120 F C 0.792 176.599 175.800 0.012 0.000 1.114 120 F CA -0.003 58.007 58.000 0.017 0.000 1.135 120 F CB 0.937 39.961 39.000 0.039 0.000 1.120 120 F HN 0.551 nan 8.300 nan 0.000 0.495 121 E N 2.620 122.978 120.200 0.264 0.000 2.151 121 E HA 0.143 4.493 4.350 -0.000 0.000 0.275 121 E C -0.939 175.823 176.600 0.271 0.000 0.936 121 E CA -0.641 55.874 56.400 0.192 0.000 0.777 121 E CB 1.320 31.120 29.700 0.166 0.000 1.108 121 E HN 0.427 nan 8.360 nan 0.000 0.401 122 H N 3.907 123.044 119.070 0.112 0.000 2.646 122 H HA 0.284 4.840 4.556 -0.000 0.000 0.328 122 H C -1.347 174.165 175.328 0.307 0.000 0.998 122 H CA -0.556 55.624 56.048 0.220 0.000 1.225 122 H CB 0.961 30.794 29.762 0.119 0.000 1.457 122 H HN 0.377 nan 8.280 nan 0.000 0.505 123 K N 4.139 124.761 120.400 0.369 0.000 2.394 123 K HA 0.368 4.688 4.320 -0.000 0.000 0.260 123 K C -0.981 175.836 176.600 0.362 0.000 0.967 123 K CA -0.532 55.990 56.287 0.392 0.000 0.855 123 K CB 0.808 33.483 32.500 0.291 0.000 1.101 123 K HN 0.701 nan 8.250 nan 0.000 0.433 124 S N 1.464 117.396 115.700 0.388 0.000 2.634 124 S HA 0.505 4.975 4.470 -0.000 0.000 0.296 124 S C -0.702 174.040 174.600 0.237 0.000 1.104 124 S CA -0.723 57.668 58.200 0.318 0.000 0.920 124 S CB 1.932 65.266 63.200 0.222 0.000 1.111 124 S HN 0.494 nan 8.310 nan 0.000 0.493 125 T N 0.887 115.580 114.554 0.232 0.000 2.848 125 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 125 T C -1.764 173.068 174.700 0.219 0.000 0.995 125 T CA -0.608 61.600 62.100 0.180 0.000 0.970 125 T CB 0.669 69.622 68.868 0.140 0.000 0.976 125 T HN 0.626 nan 8.240 nan 0.000 0.441 126 F N 4.628 124.596 119.950 0.030 0.000 2.547 126 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 126 F C -0.848 175.020 175.800 0.114 0.000 1.121 126 F CA -0.664 57.367 58.000 0.053 0.000 0.911 126 F CB 1.661 40.657 39.000 -0.006 0.000 1.179 126 F HN 0.750 nan 8.300 nan 0.000 0.443 127 H N 3.711 122.521 119.070 -0.434 0.000 2.934 127 H HA 0.551 5.107 4.556 -0.000 0.000 0.340 127 H C -1.166 174.010 175.328 -0.253 0.000 1.008 127 H CA -0.692 55.250 56.048 -0.177 0.000 1.317 127 H CB 1.702 31.402 29.762 -0.103 0.000 1.670 127 H HN 0.901 nan 8.280 nan 0.000 0.516 128 G N 3.217 111.830 108.800 -0.311 0.000 2.495 128 G HA2 0.554 4.514 3.960 -0.000 0.000 0.318 128 G HA3 0.554 4.514 3.960 -0.000 0.000 0.318 128 G C -0.830 173.997 174.900 -0.122 0.000 1.257 128 G CA -0.373 44.699 45.100 -0.048 0.000 0.962 128 G HN 0.540 nan 8.290 nan 0.000 0.483 129 V N -0.791 119.074 119.914 -0.081 0.000 3.159 129 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 129 V C 0.294 176.283 176.094 -0.176 0.000 1.190 129 V CA -1.147 61.087 62.300 -0.110 0.000 1.037 129 V CB 1.838 33.565 31.823 -0.161 0.000 1.060 129 V HN 0.788 nan 8.190 nan 0.000 0.437 130 N N -0.714 117.930 118.700 -0.093 0.000 2.741 130 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 130 N C -0.590 174.811 175.510 -0.182 0.000 1.112 130 N CA 1.241 54.215 53.050 -0.128 0.000 0.750 130 N CB -1.318 37.085 38.487 -0.139 0.000 1.119 130 N HN 0.767 nan 8.380 nan 0.000 0.561 131 F N 1.497 121.421 119.950 -0.044 0.000 2.427 131 F HA 0.273 4.800 4.527 -0.000 0.000 0.352 131 F C -1.397 174.383 175.800 -0.034 0.000 1.100 131 F CA -1.658 56.313 58.000 -0.049 0.000 1.191 131 F CB 0.457 39.397 39.000 -0.099 0.000 1.128 131 F HN -0.186 nan 8.300 nan 0.000 0.533 132 P HA -0.022 nan 4.420 nan 0.000 0.264 132 P C 0.078 177.415 177.300 0.062 0.000 1.193 132 P CA 0.233 63.372 63.100 0.066 0.000 0.763 132 P CB 0.834 32.556 31.700 0.037 0.000 0.810 133 A N 3.747 126.594 122.820 0.046 0.000 2.076 133 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 133 A C 1.263 178.852 177.584 0.008 0.000 1.160 133 A CA 1.858 53.917 52.037 0.037 0.000 0.653 133 A CB -0.752 18.270 19.000 0.036 0.000 0.801 133 A HN 0.630 nan 8.150 nan 0.000 0.455 134 D N -1.327 119.071 120.400 -0.004 0.000 2.462 134 D HA 0.257 4.897 4.640 -0.000 0.000 0.221 134 D C 0.754 177.023 176.300 -0.051 0.000 1.173 134 D CA 0.426 54.411 54.000 -0.026 0.000 0.831 134 D CB -0.643 40.144 40.800 -0.021 0.000 1.001 134 D HN 0.225 nan 8.370 nan 0.000 0.499 135 G N 1.524 110.293 108.800 -0.052 0.000 2.588 135 G HA2 0.329 4.289 3.960 -0.000 0.000 0.281 135 G HA3 0.329 4.289 3.960 -0.000 0.000 0.281 135 G C -1.408 173.387 174.900 -0.176 0.000 1.236 135 G CA -1.067 43.965 45.100 -0.113 0.000 0.969 135 G HN -0.127 nan 8.290 nan 0.000 0.504 136 P HA -0.082 nan 4.420 nan 0.000 0.219 136 P C 1.881 179.033 177.300 -0.246 0.000 1.146 136 P CA 0.513 63.427 63.100 -0.310 0.000 0.808 136 P CB 0.111 31.526 31.700 -0.475 0.000 0.779 137 V N -0.180 119.587 119.914 -0.246 0.000 2.283 137 V HA -0.175 3.945 4.120 -0.000 0.000 0.243 137 V C 2.566 178.531 176.094 -0.215 0.000 1.039 137 V CA 1.693 63.832 62.300 -0.268 0.000 1.016 137 V CB -1.033 30.478 31.823 -0.520 0.000 0.650 137 V HN 0.016 nan 8.190 nan 0.000 0.449 138 M N 0.024 119.524 119.600 -0.166 0.000 2.296 138 M HA 0.023 4.503 4.480 -0.000 0.000 0.265 138 M C 2.020 178.256 176.300 -0.106 0.000 1.064 138 M CA 1.707 56.940 55.300 -0.111 0.000 1.109 138 M CB -1.371 31.201 32.600 -0.046 0.000 1.396 138 M HN 0.385 nan 8.290 nan 0.000 0.430 139 A N -0.115 122.639 122.820 -0.110 0.000 2.275 139 A HA 0.085 4.405 4.320 -0.000 0.000 0.212 139 A C 0.725 178.240 177.584 -0.114 0.000 1.201 139 A CA -0.061 51.916 52.037 -0.100 0.000 0.843 139 A CB -0.394 18.551 19.000 -0.091 0.000 0.873 139 A HN 0.525 nan 8.150 nan 0.000 0.492 140 K N -0.509 119.811 120.400 -0.133 0.000 3.257 140 K HA -0.143 4.177 4.320 -0.000 0.000 0.270 140 K C -0.175 176.355 176.600 -0.117 0.000 0.984 140 K CA 0.703 56.910 56.287 -0.135 0.000 0.739 140 K CB -0.723 31.691 32.500 -0.145 0.000 1.351 140 K HN 0.264 nan 8.250 nan 0.000 0.463 141 K N -0.056 120.271 120.400 -0.121 0.000 2.399 141 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 141 K C 0.744 177.284 176.600 -0.099 0.000 1.023 141 K CA 0.484 56.708 56.287 -0.106 0.000 1.127 141 K CB 0.694 33.127 32.500 -0.111 0.000 0.856 141 K HN 0.571 nan 8.250 nan 0.000 0.514 142 T N -1.867 112.622 114.554 -0.107 0.000 2.934 142 T HA 0.296 4.646 4.350 -0.000 0.000 0.283 142 T C 1.225 175.871 174.700 -0.090 0.000 1.005 142 T CA -0.321 61.719 62.100 -0.101 0.000 1.041 142 T CB 1.725 70.512 68.868 -0.134 0.000 1.042 142 T HN 0.124 nan 8.240 nan 0.000 0.505 143 T N -2.182 112.323 114.554 -0.082 0.000 2.964 143 T HA 0.595 4.945 4.350 -0.000 0.000 0.249 143 T C 0.968 175.635 174.700 -0.055 0.000 1.000 143 T CA 0.293 62.359 62.100 -0.057 0.000 0.992 143 T CB 0.026 68.876 68.868 -0.030 0.000 1.087 143 T HN 1.496 nan 8.240 nan 0.000 0.489 144 G N -0.370 108.369 108.800 -0.102 0.000 2.321 144 G HA2 0.382 4.342 3.960 -0.000 0.000 0.298 144 G HA3 0.382 4.342 3.960 -0.000 0.000 0.298 144 G C -2.128 172.698 174.900 -0.123 0.000 1.385 144 G CA -1.302 43.749 45.100 -0.082 0.000 0.856 144 G HN 0.248 nan 8.290 nan 0.000 0.584 145 W N 0.391 121.775 121.300 0.140 0.000 2.261 145 W HA 0.528 5.188 4.660 0.000 0.000 0.323 145 W C 0.347 176.950 176.519 0.140 0.000 1.243 145 W CA 0.170 57.607 57.345 0.154 0.000 1.210 145 W CB 1.081 30.632 29.460 0.151 0.000 1.149 145 W HN 0.553 nan 8.180 nan 0.000 0.562 146 D N 2.599 123.242 120.400 0.405 0.000 2.362 146 D HA 0.183 4.823 4.640 -0.000 0.000 0.242 146 D C -2.103 174.372 176.300 0.292 0.000 1.132 146 D CA -1.289 52.884 54.000 0.290 0.000 0.907 146 D CB 0.609 41.572 40.800 0.271 0.000 1.195 146 D HN -0.090 nan 8.370 nan 0.000 0.429 147 P HA 0.075 nan 4.420 nan 0.000 0.264 147 P C -1.015 176.434 177.300 0.248 0.000 1.183 147 P CA 0.046 63.273 63.100 0.212 0.000 0.763 147 P CB 0.534 32.354 31.700 0.201 0.000 0.807 148 S N 1.848 117.642 115.700 0.156 0.000 2.671 148 S HA 0.752 5.222 4.470 -0.000 0.000 0.299 148 S C -1.160 173.427 174.600 -0.021 0.000 1.116 148 S CA -0.690 57.630 58.200 0.200 0.000 0.912 148 S CB 1.093 64.339 63.200 0.076 0.000 1.130 148 S HN 0.102 nan 8.310 nan 0.000 0.501 149 F N 0.739 120.771 119.950 0.136 0.000 2.513 149 F HA 0.449 4.976 4.527 -0.000 0.000 0.358 149 F C 0.168 176.032 175.800 0.106 0.000 1.118 149 F CA -0.567 57.508 58.000 0.125 0.000 1.037 149 F CB 1.606 40.665 39.000 0.098 0.000 1.276 149 F HN 0.802 nan 8.300 nan 0.000 0.446 150 E N 3.363 123.674 120.200 0.184 0.000 2.167 150 E HA 0.239 4.589 4.350 -0.000 0.000 0.284 150 E C -0.539 176.120 176.600 0.098 0.000 1.016 150 E CA -0.859 55.636 56.400 0.158 0.000 0.817 150 E CB 0.853 30.707 29.700 0.258 0.000 1.080 150 E HN 0.324 nan 8.360 nan 0.000 0.397 151 K N 4.849 125.298 120.400 0.081 0.000 2.297 151 K HA 0.156 4.476 4.320 -0.000 0.000 0.286 151 K C -0.714 175.870 176.600 -0.027 0.000 1.053 151 K CA -0.105 56.200 56.287 0.031 0.000 0.940 151 K CB 0.591 33.121 32.500 0.049 0.000 1.019 151 K HN 0.460 nan 8.250 nan 0.000 0.475 152 M N 4.233 123.737 119.600 -0.160 0.000 2.149 152 M HA 0.266 4.746 4.480 -0.000 0.000 0.342 152 M C -0.429 175.773 176.300 -0.164 0.000 1.068 152 M CA -0.460 54.701 55.300 -0.231 0.000 0.991 152 M CB 0.928 33.148 32.600 -0.633 0.000 1.596 152 M HN 0.880 nan 8.290 nan 0.000 0.439 153 T N 0.200 114.703 114.554 -0.085 0.000 2.901 153 T HA 0.793 5.143 4.350 -0.000 0.000 0.293 153 T C -0.570 174.087 174.700 -0.072 0.000 1.084 153 T CA -0.812 61.257 62.100 -0.051 0.000 1.008 153 T CB 1.873 70.733 68.868 -0.014 0.000 1.170 153 T HN 0.312 nan 8.240 nan 0.000 0.509 154 V N 0.987 120.865 119.914 -0.060 0.000 2.439 154 V HA 0.640 4.760 4.120 -0.000 0.000 0.282 154 V C 0.071 176.137 176.094 -0.046 0.000 1.039 154 V CA -0.670 61.582 62.300 -0.080 0.000 0.913 154 V CB 0.930 32.711 31.823 -0.070 0.000 0.983 154 V HN 1.237 nan 8.190 nan 0.000 0.460 155 C N 4.634 123.906 119.300 -0.048 0.000 2.607 155 C HA 0.517 4.977 4.460 -0.000 0.000 0.350 155 C C -0.186 174.788 174.990 -0.026 0.000 1.101 155 C CA -0.629 58.374 59.018 -0.025 0.000 1.282 155 C CB 0.226 27.963 27.740 -0.005 0.000 1.825 155 C HN 1.031 nan 8.230 nan 0.000 0.460 156 D N 4.142 124.530 120.400 -0.020 0.000 2.686 156 D HA -0.150 4.490 4.640 -0.000 0.000 0.235 156 D C 1.229 177.517 176.300 -0.021 0.000 1.160 156 D CA 2.362 56.350 54.000 -0.019 0.000 0.645 156 D CB -1.242 39.547 40.800 -0.017 0.000 1.039 156 D HN 1.918 nan 8.370 nan 0.000 0.423 157 G N -0.825 107.962 108.800 -0.022 0.000 2.179 157 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 157 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 157 G C 0.426 175.324 174.900 -0.004 0.000 0.977 157 G CA 0.702 45.794 45.100 -0.013 0.000 0.641 157 G HN 0.863 nan 8.290 nan 0.000 0.533 158 I N -2.864 117.687 120.570 -0.032 0.000 3.042 158 I HA 0.900 5.070 4.170 -0.000 0.000 0.310 158 I C -0.337 175.679 176.117 -0.168 0.000 1.117 158 I CA -1.923 59.355 61.300 -0.036 0.000 1.003 158 I CB 1.782 39.772 38.000 -0.018 0.000 1.228 158 I HN 0.041 nan 8.210 nan 0.000 0.443 159 L N 3.410 124.424 121.223 -0.348 0.000 2.312 159 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 159 L C -0.638 176.174 176.870 -0.097 0.000 1.070 159 L CA 0.165 54.759 54.840 -0.409 0.000 0.805 159 L CB 0.601 42.047 42.059 -1.021 0.000 1.174 159 L HN 0.542 nan 8.230 nan 0.000 0.434 160 K N 3.329 123.694 120.400 -0.058 0.000 2.259 160 K HA 0.754 5.074 4.320 -0.000 0.000 0.249 160 K C -0.467 176.166 176.600 0.055 0.000 0.942 160 K CA -0.593 55.660 56.287 -0.056 0.000 0.816 160 K CB 1.928 34.390 32.500 -0.063 0.000 1.155 160 K HN 0.774 nan 8.250 nan 0.000 0.428 161 G N 1.410 110.246 108.800 0.060 0.000 2.530 161 G HA2 0.495 4.455 3.960 -0.000 0.000 0.316 161 G HA3 0.495 4.455 3.960 -0.000 0.000 0.316 161 G C -1.140 173.785 174.900 0.042 0.000 1.298 161 G CA -0.419 44.784 45.100 0.173 0.000 0.948 161 G HN 0.431 nan 8.290 nan 0.000 0.486 162 D N 0.476 120.925 120.400 0.082 0.000 2.780 162 D HA 0.518 5.158 4.640 -0.000 0.000 0.242 162 D C -1.276 175.064 176.300 0.066 0.000 1.135 162 D CA -0.318 53.738 54.000 0.094 0.000 0.859 162 D CB 3.088 43.957 40.800 0.116 0.000 1.530 162 D HN 0.316 nan 8.370 nan 0.000 0.493 163 V N 1.253 121.180 119.914 0.021 0.000 2.969 163 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 163 V C -1.109 174.879 176.094 -0.177 0.000 1.192 163 V CA -0.324 61.936 62.300 -0.066 0.000 0.962 163 V CB 2.418 34.169 31.823 -0.120 0.000 1.045 163 V HN 0.564 nan 8.190 nan 0.000 0.428 164 T N 6.265 120.745 114.554 -0.123 0.000 2.811 164 T HA 0.708 5.058 4.350 -0.000 0.000 0.309 164 T C 0.149 174.686 174.700 -0.272 0.000 1.005 164 T CA 0.423 62.406 62.100 -0.196 0.000 0.955 164 T CB 0.842 69.667 68.868 -0.072 0.000 0.970 164 T HN 1.123 nan 8.240 nan 0.000 0.496 165 A N 3.285 125.797 122.820 -0.513 0.000 2.279 165 A HA 0.868 5.188 4.320 -0.000 0.000 0.303 165 A C -0.788 176.607 177.584 -0.316 0.000 1.108 165 A CA -0.604 51.197 52.037 -0.392 0.000 0.830 165 A CB 0.549 18.957 19.000 -0.986 0.000 1.106 165 A HN 0.697 nan 8.150 nan 0.000 0.493 166 F N 0.261 120.368 119.950 0.261 0.000 2.539 166 F HA 0.414 4.941 4.527 -0.000 0.000 0.318 166 F C -0.166 175.797 175.800 0.271 0.000 1.135 166 F CA -0.273 57.873 58.000 0.242 0.000 0.915 166 F CB 1.937 41.029 39.000 0.153 0.000 1.176 166 F HN 0.392 nan 8.300 nan 0.000 0.440 167 L N 5.207 126.538 121.223 0.179 0.000 2.265 167 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 167 L C -0.501 176.405 176.870 0.059 0.000 1.058 167 L CA -0.675 54.043 54.840 -0.202 0.000 0.809 167 L CB 0.784 42.634 42.059 -0.349 0.000 1.179 167 L HN 0.503 nan 8.230 nan 0.000 0.429 168 M N 5.307 124.916 119.600 0.014 0.000 2.235 168 M HA 0.355 4.835 4.480 -0.000 0.000 0.351 168 M C -0.269 176.039 176.300 0.014 0.000 1.178 168 M CA -0.112 55.220 55.300 0.054 0.000 1.143 168 M CB 0.968 33.600 32.600 0.054 0.000 1.530 168 M HN 0.393 nan 8.290 nan 0.000 0.461 169 L N 1.589 122.828 121.223 0.028 0.000 2.334 169 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 169 L C 1.533 178.394 176.870 -0.015 0.000 1.020 169 L CA -0.673 54.163 54.840 -0.007 0.000 0.812 169 L CB 1.013 43.070 42.059 -0.003 0.000 1.264 169 L HN 0.692 nan 8.230 nan 0.000 0.439 170 Q N 1.675 121.455 119.800 -0.033 0.000 2.082 170 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 170 Q C 1.732 177.720 176.000 -0.021 0.000 1.002 170 Q CA 2.246 58.030 55.803 -0.032 0.000 0.868 170 Q CB -0.210 28.502 28.738 -0.042 0.000 0.931 170 Q HN 0.988 nan 8.270 nan 0.000 0.414 171 G N -2.135 106.654 108.800 -0.019 0.000 2.920 171 G HA2 0.215 4.175 3.960 -0.000 0.000 0.208 171 G HA3 0.215 4.175 3.960 -0.000 0.000 0.208 171 G C 0.774 175.673 174.900 -0.003 0.000 1.159 171 G CA 0.512 45.605 45.100 -0.011 0.000 0.784 171 G HN 0.555 nan 8.290 nan 0.000 0.535 172 G N -1.460 107.342 108.800 0.003 0.000 2.284 172 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.201 172 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.201 172 G C 0.871 175.784 174.900 0.022 0.000 0.998 172 G CA 0.136 45.242 45.100 0.010 0.000 0.651 172 G HN 0.932 nan 8.290 nan 0.000 0.489 173 G N 0.293 109.109 108.800 0.027 0.000 2.570 173 G HA2 0.543 4.503 3.960 -0.000 0.000 0.276 173 G HA3 0.543 4.503 3.960 -0.000 0.000 0.276 173 G C -0.010 174.943 174.900 0.087 0.000 1.346 173 G CA 0.364 45.493 45.100 0.049 0.000 1.034 173 G HN 1.387 nan 8.290 nan 0.000 0.512 174 N N -3.107 115.680 118.700 0.145 0.000 2.357 174 N HA 0.507 5.247 4.740 -0.000 0.000 0.284 174 N C -1.827 173.907 175.510 0.373 0.000 1.236 174 N CA -0.941 52.261 53.050 0.254 0.000 0.774 174 N CB 2.104 40.758 38.487 0.279 0.000 1.534 174 N HN 0.501 nan 8.380 nan 0.000 0.478 175 Y N 0.439 120.880 120.300 0.235 0.000 2.329 175 Y HA 0.466 5.016 4.550 0.000 0.000 0.328 175 Y C -0.662 175.347 175.900 0.181 0.000 0.992 175 Y CA -1.350 56.865 58.100 0.192 0.000 1.151 175 Y CB 1.180 39.717 38.460 0.128 0.000 1.150 175 Y HN 0.755 nan 8.280 nan 0.000 0.450 176 R N 4.608 125.098 120.500 -0.016 0.000 2.490 176 R HA 0.589 4.929 4.340 -0.000 0.000 0.280 176 R C -1.360 174.697 176.300 -0.404 0.000 1.077 176 R CA -0.018 55.839 56.100 -0.405 0.000 1.065 176 R CB 0.436 30.535 30.300 -0.335 0.000 1.003 176 R HN 0.810 nan 8.270 nan 0.000 0.470 177 C N 4.190 123.245 119.300 -0.409 0.000 2.516 177 C HA 0.293 4.753 4.460 -0.000 0.000 0.338 177 C C -0.998 173.853 174.990 -0.232 0.000 1.132 177 C CA -0.670 58.138 59.018 -0.350 0.000 1.310 177 C CB 1.471 29.027 27.740 -0.305 0.000 1.898 177 C HN 0.885 nan 8.230 nan 0.000 0.452 178 Q N 3.983 123.694 119.800 -0.149 0.000 2.274 178 Q HA 0.624 4.964 4.340 -0.000 0.000 0.256 178 Q C -1.361 174.698 176.000 0.100 0.000 0.927 178 Q CA 0.089 55.848 55.803 -0.074 0.000 0.939 178 Q CB 0.455 29.153 28.738 -0.066 0.000 1.201 178 Q HN 0.603 nan 8.270 nan 0.000 0.426 179 F N 2.751 122.580 119.950 -0.201 0.000 2.421 179 F HA 0.365 4.892 4.527 -0.000 0.000 0.337 179 F C -0.234 175.471 175.800 -0.158 0.000 1.105 179 F CA -0.856 56.974 58.000 -0.283 0.000 1.049 179 F CB 1.281 40.087 39.000 -0.322 0.000 1.139 179 F HN 0.646 nan 8.300 nan 0.000 0.479 180 H N 0.752 119.746 119.070 -0.127 0.000 2.744 180 H HA 0.612 5.168 4.556 -0.000 0.000 0.339 180 H C -1.356 173.842 175.328 -0.217 0.000 1.004 180 H CA -0.197 55.777 56.048 -0.123 0.000 1.257 180 H CB 1.332 31.028 29.762 -0.111 0.000 1.552 180 H HN 0.543 nan 8.280 nan 0.000 0.522 181 T N 3.508 117.622 114.554 -0.733 0.000 2.893 181 T HA 0.428 4.778 4.350 -0.000 0.000 0.293 181 T C -0.707 173.484 174.700 -0.848 0.000 1.027 181 T CA -0.883 60.774 62.100 -0.738 0.000 0.988 181 T CB 1.534 69.981 68.868 -0.703 0.000 1.043 181 T HN 0.531 nan 8.240 nan 0.000 0.461 182 S N 1.574 116.838 115.700 -0.727 0.000 2.437 182 S HA 0.518 4.988 4.470 -0.000 0.000 0.305 182 S C -1.275 172.920 174.600 -0.675 0.000 1.109 182 S CA -0.640 57.245 58.200 -0.526 0.000 1.099 182 S CB 0.279 63.291 63.200 -0.313 0.000 1.004 182 S HN 0.567 nan 8.310 nan 0.000 0.475 183 Y N 2.300 122.456 120.300 -0.239 0.000 2.369 183 Y HA 0.398 4.948 4.550 -0.000 0.000 0.337 183 Y C 0.451 176.300 175.900 -0.084 0.000 0.961 183 Y CA -0.661 57.287 58.100 -0.252 0.000 1.186 183 Y CB 0.806 39.250 38.460 -0.026 0.000 1.139 183 Y HN 0.370 nan 8.280 nan 0.000 0.494 184 K N 2.184 122.541 120.400 -0.071 0.000 2.221 184 K HA 0.508 4.828 4.320 -0.000 0.000 0.258 184 K C -0.281 176.245 176.600 -0.123 0.000 0.944 184 K CA -0.864 55.397 56.287 -0.045 0.000 0.823 184 K CB 1.681 34.121 32.500 -0.100 0.000 1.113 184 K HN 0.615 nan 8.250 nan 0.000 0.431 185 T N -1.035 113.411 114.554 -0.180 0.000 2.929 185 T HA 0.280 4.630 4.350 -0.000 0.000 0.284 185 T C 0.896 175.465 174.700 -0.218 0.000 1.014 185 T CA -0.977 60.940 62.100 -0.304 0.000 1.051 185 T CB 1.386 69.968 68.868 -0.477 0.000 1.028 185 T HN 0.335 nan 8.240 nan 0.000 0.485 186 K N 0.744 121.002 120.400 -0.237 0.000 2.155 186 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 186 K C 0.590 177.096 176.600 -0.156 0.000 1.052 186 K CA 1.078 57.260 56.287 -0.175 0.000 0.948 186 K CB 0.001 32.397 32.500 -0.173 0.000 0.728 186 K HN 0.603 nan 8.250 nan 0.000 0.448 187 K N 0.871 121.159 120.400 -0.186 0.000 2.395 187 K HA 0.416 4.736 4.320 -0.000 0.000 0.247 187 K C -2.787 173.719 176.600 -0.158 0.000 0.973 187 K CA -2.277 53.921 56.287 -0.149 0.000 0.828 187 K CB 1.105 33.524 32.500 -0.136 0.000 1.272 187 K HN -0.247 nan 8.250 nan 0.000 0.439 188 P HA 0.041 nan 4.420 nan 0.000 0.269 188 P C -0.421 176.805 177.300 -0.122 0.000 1.209 188 P CA -0.356 62.683 63.100 -0.101 0.000 0.776 188 P CB 0.577 32.239 31.700 -0.063 0.000 0.876 189 V N -0.919 118.919 119.914 -0.127 0.000 3.141 189 V HA 0.595 4.715 4.120 -0.000 0.000 0.312 189 V C -0.217 175.844 176.094 -0.055 0.000 1.157 189 V CA -0.873 61.349 62.300 -0.130 0.000 1.041 189 V CB 1.418 33.090 31.823 -0.252 0.000 1.071 189 V HN 0.366 nan 8.190 nan 0.000 0.441 190 T N 4.436 118.962 114.554 -0.045 0.000 2.834 190 T HA 0.336 4.686 4.350 -0.000 0.000 0.298 190 T C 0.219 174.926 174.700 0.013 0.000 0.966 190 T CA -0.127 61.962 62.100 -0.017 0.000 1.141 190 T CB 0.065 68.920 68.868 -0.023 0.000 0.905 190 T HN 0.570 nan 8.240 nan 0.000 0.535 191 M N 5.553 125.169 119.600 0.026 0.000 2.238 191 M HA 0.277 4.757 4.480 -0.000 0.000 0.347 191 M C -1.955 174.343 176.300 -0.003 0.000 1.173 191 M CA -2.770 52.548 55.300 0.031 0.000 1.147 191 M CB -0.269 32.333 32.600 0.003 0.000 1.547 191 M HN 0.347 nan 8.290 nan 0.000 0.455 192 P HA 0.515 nan 4.420 nan 0.000 0.283 192 P C -2.706 174.620 177.300 0.042 0.000 1.271 192 P CA -1.300 61.793 63.100 -0.013 0.000 0.841 192 P CB -0.181 31.511 31.700 -0.012 0.000 1.122 193 P HA 0.174 nan 4.420 nan 0.000 0.276 193 P C -0.396 177.025 177.300 0.201 0.000 1.261 193 P CA -0.355 62.801 63.100 0.093 0.000 0.800 193 P CB 0.272 32.020 31.700 0.080 0.000 1.066 194 N N 1.259 120.041 118.700 0.137 0.000 2.407 194 N HA 0.043 4.783 4.740 -0.000 0.000 0.250 194 N C 0.596 176.243 175.510 0.228 0.000 1.236 194 N CA 0.611 53.735 53.050 0.124 0.000 0.879 194 N CB -0.175 38.350 38.487 0.062 0.000 1.088 194 N HN 0.610 nan 8.380 nan 0.000 0.450 195 H N -2.112 117.001 119.070 0.071 0.000 3.054 195 H HA 0.631 5.187 4.556 0.000 0.000 0.271 195 H C -1.433 173.957 175.328 0.102 0.000 1.551 195 H CA -0.796 55.310 56.048 0.096 0.000 1.196 195 H CB 0.438 30.271 29.762 0.119 0.000 1.867 195 H HN 0.153 nan 8.280 nan 0.000 0.637 196 V N 0.644 120.662 119.914 0.174 0.000 2.925 196 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 196 V C -0.526 175.599 176.094 0.051 0.000 1.104 196 V CA -0.869 61.489 62.300 0.095 0.000 0.954 196 V CB 2.293 34.260 31.823 0.241 0.000 1.022 196 V HN 0.570 nan 8.190 nan 0.000 0.427 197 V N 2.791 122.660 119.914 -0.076 0.000 2.409 197 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 197 V C -0.082 175.750 176.094 -0.437 0.000 1.020 197 V CA -0.531 61.589 62.300 -0.299 0.000 0.848 197 V CB 1.627 33.243 31.823 -0.346 0.000 0.990 197 V HN 0.948 nan 8.190 nan 0.000 0.430 198 E N 4.817 124.688 120.200 -0.549 0.000 2.227 198 E HA 0.394 4.744 4.350 -0.000 0.000 0.282 198 E C -1.002 175.261 176.600 -0.562 0.000 1.015 198 E CA -0.485 55.499 56.400 -0.694 0.000 0.823 198 E CB 0.693 30.087 29.700 -0.509 0.000 1.081 198 E HN 0.753 nan 8.360 nan 0.000 0.396 199 H N 3.383 122.271 119.070 -0.303 0.000 2.797 199 H HA 0.532 5.088 4.556 0.000 0.000 0.372 199 H C -0.448 174.860 175.328 -0.034 0.000 1.168 199 H CA -1.038 54.945 56.048 -0.109 0.000 1.163 199 H CB 1.564 31.295 29.762 -0.053 0.000 1.778 199 H HN 0.357 nan 8.280 nan 0.000 0.551 200 R N 1.650 122.276 120.500 0.212 0.000 2.538 200 R HA 0.431 4.771 4.340 -0.000 0.000 0.292 200 R C -0.988 175.460 176.300 0.247 0.000 1.008 200 R CA -0.587 55.640 56.100 0.212 0.000 0.896 200 R CB 2.410 32.823 30.300 0.188 0.000 1.187 200 R HN 0.638 nan 8.270 nan 0.000 0.440 201 I N 1.122 121.832 120.570 0.233 0.000 2.533 201 I HA 0.654 4.824 4.170 -0.000 0.000 0.290 201 I C -1.219 175.029 176.117 0.219 0.000 1.056 201 I CA -0.595 60.834 61.300 0.216 0.000 1.057 201 I CB 1.937 40.062 38.000 0.209 0.000 1.240 201 I HN 0.741 nan 8.210 nan 0.000 0.423 202 A N 7.680 130.604 122.820 0.172 0.000 2.343 202 A HA 0.715 5.035 4.320 -0.000 0.000 0.316 202 A C -1.054 176.594 177.584 0.107 0.000 1.104 202 A CA -0.728 51.391 52.037 0.138 0.000 0.768 202 A CB 1.492 20.562 19.000 0.117 0.000 1.213 202 A HN 0.724 nan 8.150 nan 0.000 0.456 203 R N 1.725 122.277 120.500 0.087 0.000 2.445 203 R HA 0.622 4.962 4.340 -0.000 0.000 0.308 203 R C -1.487 174.802 176.300 -0.018 0.000 0.961 203 R CA -0.022 56.103 56.100 0.042 0.000 0.862 203 R CB 1.535 31.883 30.300 0.080 0.000 1.144 203 R HN 0.681 nan 8.270 nan 0.000 0.447 204 T N 3.384 117.898 114.554 -0.066 0.000 2.890 204 T HA 0.177 4.527 4.350 -0.000 0.000 0.295 204 T C -1.108 173.512 174.700 -0.133 0.000 0.993 204 T CA -0.728 61.325 62.100 -0.078 0.000 0.979 204 T CB 1.385 70.219 68.868 -0.056 0.000 0.967 204 T HN 0.424 nan 8.240 nan 0.000 0.441 205 D N 2.312 122.630 120.400 -0.137 0.000 2.424 205 D HA 0.183 4.823 4.640 -0.000 0.000 0.244 205 D C 1.035 177.255 176.300 -0.134 0.000 1.134 205 D CA -0.141 53.759 54.000 -0.167 0.000 0.881 205 D CB 1.068 41.781 40.800 -0.146 0.000 1.191 205 D HN 0.409 nan 8.370 nan 0.000 0.445 206 L N 1.133 122.269 121.223 -0.145 0.000 2.664 206 L HA 0.170 4.510 4.340 -0.000 0.000 0.233 206 L C 0.218 177.028 176.870 -0.101 0.000 1.113 206 L CA -0.069 54.703 54.840 -0.114 0.000 0.896 206 L CB -0.043 41.946 42.059 -0.116 0.000 1.163 206 L HN 0.353 nan 8.230 nan 0.000 0.497 207 D N -2.104 118.229 120.400 -0.112 0.000 2.570 207 D HA 0.297 4.937 4.640 -0.000 0.000 0.244 207 D C 0.712 176.953 176.300 -0.098 0.000 1.178 207 D CA -0.081 53.862 54.000 -0.095 0.000 0.881 207 D CB 1.381 42.127 40.800 -0.091 0.000 1.453 207 D HN -0.226 nan 8.370 nan 0.000 0.447 208 K N 0.277 120.627 120.400 -0.083 0.000 2.063 208 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 208 K C 1.931 178.473 176.600 -0.097 0.000 1.048 208 K CA 1.870 58.109 56.287 -0.081 0.000 0.928 208 K CB -1.596 30.864 32.500 -0.066 0.000 0.713 208 K HN 0.634 nan 8.250 nan 0.000 0.442 209 G N -1.145 107.594 108.800 -0.102 0.000 2.534 209 G HA2 0.297 4.257 3.960 -0.000 0.000 0.217 209 G HA3 0.297 4.257 3.960 -0.000 0.000 0.217 209 G C 1.519 176.324 174.900 -0.158 0.000 1.128 209 G CA 0.862 45.889 45.100 -0.122 0.000 0.784 209 G HN 1.581 nan 8.290 nan 0.000 0.542 210 G N 0.073 108.775 108.800 -0.163 0.000 2.176 210 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.253 210 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.253 210 G C 1.017 175.776 174.900 -0.236 0.000 0.979 210 G CA 0.700 45.676 45.100 -0.206 0.000 0.641 210 G HN 0.503 nan 8.290 nan 0.000 0.530 211 N N 0.201 118.788 118.700 -0.189 0.000 2.331 211 N HA 0.187 4.927 4.740 -0.000 0.000 0.180 211 N C 1.085 176.495 175.510 -0.167 0.000 1.019 211 N CA 1.285 54.238 53.050 -0.162 0.000 0.881 211 N CB 0.153 38.575 38.487 -0.107 0.000 0.972 211 N HN 0.450 nan 8.380 nan 0.000 0.435 212 S N 0.459 116.049 115.700 -0.183 0.000 2.456 212 S HA 0.594 5.064 4.470 -0.000 0.000 0.316 212 S C -0.752 173.695 174.600 -0.255 0.000 1.089 212 S CA -0.737 57.355 58.200 -0.181 0.000 1.101 212 S CB 0.240 63.360 63.200 -0.132 0.000 0.995 212 S HN 0.065 nan 8.310 nan 0.000 0.468 213 V N 2.882 122.611 119.914 -0.308 0.000 3.087 213 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 213 V C -1.147 174.808 176.094 -0.231 0.000 1.187 213 V CA -0.939 61.133 62.300 -0.380 0.000 0.999 213 V CB 1.508 32.841 31.823 -0.816 0.000 1.049 213 V HN 0.866 nan 8.190 nan 0.000 0.431 214 Q N 2.172 121.868 119.800 -0.173 0.000 2.306 214 Q HA 0.830 5.170 4.340 -0.000 0.000 0.265 214 Q C -1.823 174.165 176.000 -0.021 0.000 1.022 214 Q CA -0.847 54.904 55.803 -0.086 0.000 0.853 214 Q CB 2.222 30.906 28.738 -0.090 0.000 1.327 214 Q HN 0.900 nan 8.270 nan 0.000 0.449 215 L N 2.072 123.336 121.223 0.068 0.000 2.381 215 L HA 0.655 4.995 4.340 -0.000 0.000 0.268 215 L C -0.856 176.040 176.870 0.042 0.000 0.997 215 L CA -0.801 54.097 54.840 0.096 0.000 0.818 215 L CB 2.643 44.813 42.059 0.185 0.000 1.310 215 L HN 0.668 nan 8.230 nan 0.000 0.416 216 T N 1.307 115.879 114.554 0.030 0.000 2.886 216 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 216 T C -1.133 173.545 174.700 -0.036 0.000 1.012 216 T CA -0.576 61.499 62.100 -0.042 0.000 0.982 216 T CB 2.418 71.262 68.868 -0.040 0.000 1.018 216 T HN 0.560 nan 8.240 nan 0.000 0.451 217 E N 1.920 122.042 120.200 -0.131 0.000 2.266 217 E HA 0.345 4.695 4.350 -0.000 0.000 0.268 217 E C -1.284 175.183 176.600 -0.221 0.000 0.879 217 E CA -0.740 55.627 56.400 -0.054 0.000 0.762 217 E CB 1.159 30.886 29.700 0.044 0.000 1.199 217 E HN 0.679 nan 8.360 nan 0.000 0.422 218 H N 1.154 120.267 119.070 0.071 0.000 2.529 218 H HA 0.655 5.211 4.556 -0.000 0.000 0.348 218 H C -0.983 174.351 175.328 0.010 0.000 1.079 218 H CA -0.742 55.333 56.048 0.044 0.000 1.198 218 H CB 1.911 31.694 29.762 0.035 0.000 1.521 218 H HN 0.540 nan 8.280 nan 0.000 0.514 219 A N 2.782 125.634 122.820 0.053 0.000 2.455 219 A HA 0.540 4.860 4.320 -0.000 0.000 0.300 219 A C -1.223 176.250 177.584 -0.186 0.000 1.040 219 A CA -0.679 51.279 52.037 -0.131 0.000 0.697 219 A CB 2.101 20.999 19.000 -0.171 0.000 1.265 219 A HN 0.436 nan 8.150 nan 0.000 0.407 220 V N 1.459 121.174 119.914 -0.331 0.000 2.841 220 V HA 0.846 4.966 4.120 -0.000 0.000 0.310 220 V C -0.113 175.589 176.094 -0.653 0.000 1.090 220 V CA 0.019 62.077 62.300 -0.404 0.000 0.930 220 V CB 1.760 33.393 31.823 -0.317 0.000 1.014 220 V HN 1.915 nan 8.190 nan 0.000 0.425 221 A N 5.390 127.797 122.820 -0.688 0.000 2.301 221 A HA 0.826 5.146 4.320 -0.000 0.000 0.312 221 A C -0.690 176.601 177.584 -0.490 0.000 1.182 221 A CA -0.422 51.218 52.037 -0.661 0.000 0.826 221 A CB 0.456 18.767 19.000 -1.147 0.000 1.134 221 A HN 0.972 nan 8.150 nan 0.000 0.501 222 H N 1.775 120.835 119.070 -0.017 0.000 2.489 222 H HA 0.369 4.925 4.556 -0.000 0.000 0.343 222 H C -0.543 174.840 175.328 0.092 0.000 1.086 222 H CA -0.553 55.520 56.048 0.041 0.000 1.198 222 H CB 1.386 31.198 29.762 0.083 0.000 1.490 222 H HN 0.565 nan 8.280 nan 0.000 0.504 223 I N 2.991 123.678 120.570 0.195 0.000 2.556 223 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 223 I C 1.107 177.316 176.117 0.154 0.000 1.114 223 I CA 0.258 61.648 61.300 0.151 0.000 1.418 223 I CB 0.657 38.719 38.000 0.103 0.000 1.394 223 I HN 0.601 nan 8.210 nan 0.000 0.552 224 T N 0.000 114.645 114.554 0.151 0.000 3.816 224 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 224 T CA 0.000 62.169 62.100 0.115 0.000 1.349 224 T CB 0.000 68.944 68.868 0.127 0.000 0.612 224 T HN 0.000 nan 8.240 nan 0.000 0.658