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 2e6g_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTEXXX XXXXXTIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 R N 0.605 121.167 120.500 0.102 0.000 2.312 2 R HA 0.867 5.207 4.340 0.000 0.000 0.311 2 R C -0.940 175.426 176.300 0.110 0.000 1.004 2 R CA -0.349 55.860 56.100 0.181 0.000 0.902 2 R CB 1.211 31.741 30.300 0.383 0.000 1.073 2 R HN 0.521 nan 8.270 nan 0.000 0.457 3 I N 4.021 124.582 120.570 -0.015 0.000 2.478 3 I HA 0.203 4.373 4.170 0.000 0.000 0.287 3 I C -1.005 175.072 176.117 -0.068 0.000 1.042 3 I CA -1.146 60.128 61.300 -0.043 0.000 1.067 3 I CB 1.918 39.852 38.000 -0.112 0.000 1.233 3 I HN 0.293 nan 8.210 nan 0.000 0.431 4 L N 8.419 129.649 121.223 0.010 0.000 2.265 4 L HA 0.532 4.872 4.340 0.000 0.000 0.288 4 L C -0.668 176.157 176.870 -0.074 0.000 1.058 4 L CA -0.048 54.789 54.840 -0.005 0.000 0.809 4 L CB 1.307 43.414 42.059 0.080 0.000 1.179 4 L HN 0.339 nan 8.230 nan 0.000 0.429 5 V N 5.232 125.054 119.914 -0.153 0.000 2.459 5 V HA 0.719 4.840 4.120 0.000 0.000 0.295 5 V C 0.195 176.190 176.094 -0.166 0.000 1.029 5 V CA -0.261 61.922 62.300 -0.196 0.000 0.874 5 V CB 1.512 33.134 31.823 -0.335 0.000 0.985 5 V HN 0.954 nan 8.190 nan 0.000 0.438 6 T N 3.405 117.880 114.554 -0.132 0.000 2.618 6 T HA 0.679 5.029 4.350 0.000 0.000 0.286 6 T C -1.330 173.299 174.700 -0.118 0.000 1.027 6 T CA -0.276 61.757 62.100 -0.112 0.000 1.063 6 T CB 1.874 70.723 68.868 -0.031 0.000 1.440 6 T HN 0.981 nan 8.240 nan 0.000 0.505 7 N N -0.094 118.555 118.700 -0.085 0.000 3.427 7 N HA 0.241 4.981 4.740 0.000 0.000 0.313 7 N C -1.490 174.002 175.510 -0.030 0.000 1.491 7 N CA 0.054 53.066 53.050 -0.063 0.000 0.870 7 N CB 0.194 38.612 38.487 -0.114 0.000 1.763 7 N HN 0.631 nan 8.380 nan 0.000 0.502 8 D N -2.330 118.062 120.400 -0.013 0.000 2.516 8 D HA 0.209 4.849 4.640 0.000 0.000 0.241 8 D C -0.517 175.793 176.300 0.016 0.000 1.246 8 D CA 0.052 54.057 54.000 0.009 0.000 0.808 8 D CB -0.058 40.756 40.800 0.024 0.000 1.147 8 D HN 0.375 nan 8.370 nan 0.000 0.527 9 D N 0.958 121.361 120.400 0.005 0.000 2.333 9 D HA 0.313 4.953 4.640 0.000 0.000 0.208 9 D C 1.270 177.589 176.300 0.033 0.000 0.984 9 D CA 1.402 55.418 54.000 0.025 0.000 0.873 9 D CB 0.875 41.692 40.800 0.028 0.000 0.935 9 D HN 0.492 nan 8.370 nan 0.000 0.521 10 G N 0.641 109.440 108.800 -0.002 0.000 2.515 10 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 10 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 10 G C 0.243 175.099 174.900 -0.074 0.000 1.274 10 G CA -0.408 44.694 45.100 0.003 0.000 0.874 10 G HN 0.097 nan 8.290 nan 0.000 0.631 11 I N -0.274 120.207 120.570 -0.148 0.000 2.916 11 I HA 0.117 4.287 4.170 0.000 0.000 0.267 11 I C 1.547 177.542 176.117 -0.202 0.000 1.263 11 I CA 1.245 62.359 61.300 -0.311 0.000 1.471 11 I CB -0.157 37.478 38.000 -0.607 0.000 1.089 11 I HN 0.495 nan 8.210 nan 0.000 0.468 12 Y N -0.798 119.601 120.300 0.165 0.000 2.485 12 Y HA 0.339 4.889 4.550 0.000 0.000 0.260 12 Y C 1.390 177.420 175.900 0.217 0.000 1.173 12 Y CA -0.321 57.931 58.100 0.254 0.000 1.252 12 Y CB -0.289 38.272 38.460 0.167 0.000 1.123 12 Y HN -0.009 nan 8.280 nan 0.000 0.524 13 S N 3.112 118.930 115.700 0.196 0.000 2.488 13 S HA 0.077 4.547 4.470 0.000 0.000 0.278 13 S C -1.233 173.411 174.600 0.074 0.000 1.259 13 S CA -1.367 56.891 58.200 0.096 0.000 1.061 13 S CB 0.734 63.921 63.200 -0.022 0.000 0.910 13 S HN 0.107 nan 8.310 nan 0.000 0.491 14 P HA -0.062 nan 4.420 nan 0.000 0.218 14 P C 1.479 178.497 177.300 -0.471 0.000 1.148 14 P CA 1.332 64.434 63.100 0.003 0.000 0.822 14 P CB -0.289 31.467 31.700 0.094 0.000 0.784 15 G N 0.124 108.574 108.800 -0.585 0.000 2.443 15 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 15 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 15 G C 1.502 176.109 174.900 -0.488 0.000 1.131 15 G CA 0.371 44.980 45.100 -0.818 0.000 0.775 15 G HN 0.255 nan 8.290 nan 0.000 0.547 16 L N -0.701 120.263 121.223 -0.431 0.000 2.027 16 L HA 0.133 4.473 4.340 0.000 0.000 0.206 16 L C 2.495 178.985 176.870 -0.633 0.000 1.074 16 L CA 1.515 56.017 54.840 -0.564 0.000 0.745 16 L CB -0.574 41.029 42.059 -0.760 0.000 0.898 16 L HN 0.387 nan 8.230 nan 0.000 0.433 17 W N -0.402 120.801 121.300 -0.162 0.000 2.388 17 W HA -0.042 4.618 4.660 0.000 0.000 0.294 17 W C 2.549 178.997 176.519 -0.118 0.000 1.212 17 W CA 1.003 58.296 57.345 -0.087 0.000 1.271 17 W CB -0.607 28.826 29.460 -0.046 0.000 1.126 17 W HN 0.267 nan 8.180 nan 0.000 0.535 18 A N 0.071 122.828 122.820 -0.105 0.000 1.933 18 A HA -0.180 4.140 4.320 0.000 0.000 0.218 18 A C 1.925 179.455 177.584 -0.090 0.000 1.175 18 A CA 1.560 53.535 52.037 -0.104 0.000 0.628 18 A CB -0.830 17.979 19.000 -0.317 0.000 0.814 18 A HN 0.284 nan 8.150 nan 0.000 0.444 19 L N -0.844 120.257 121.223 -0.204 0.000 2.179 19 L HA 0.123 4.463 4.340 0.000 0.000 0.208 19 L C 2.571 179.286 176.870 -0.258 0.000 1.096 19 L CA 1.724 56.403 54.840 -0.268 0.000 0.779 19 L CB -0.535 41.309 42.059 -0.357 0.000 0.922 19 L HN 0.320 nan 8.230 nan 0.000 0.443 20 A N -1.103 121.569 122.820 -0.245 0.000 1.898 20 A HA -0.129 4.191 4.320 0.000 0.000 0.214 20 A C 2.264 179.746 177.584 -0.171 0.000 1.183 20 A CA 1.240 53.069 52.037 -0.346 0.000 0.622 20 A CB -0.573 18.131 19.000 -0.493 0.000 0.824 20 A HN 0.441 nan 8.150 nan 0.000 0.444 21 E N 0.783 121.019 120.200 0.060 0.000 2.051 21 E HA -0.164 4.186 4.350 0.000 0.000 0.192 21 E C 2.112 178.755 176.600 0.072 0.000 0.991 21 E CA 1.481 57.972 56.400 0.152 0.000 0.799 21 E CB -0.383 29.422 29.700 0.174 0.000 0.748 21 E HN 0.429 nan 8.360 nan 0.000 0.449 22 A N 0.675 123.516 122.820 0.034 0.000 2.067 22 A HA 0.030 4.350 4.320 0.000 0.000 0.219 22 A C 2.275 179.919 177.584 0.099 0.000 1.158 22 A CA 1.745 53.820 52.037 0.063 0.000 0.661 22 A CB -0.377 18.638 19.000 0.026 0.000 0.801 22 A HN 0.352 nan 8.150 nan 0.000 0.452 23 A N 0.213 123.027 122.820 -0.010 0.000 1.878 23 A HA 0.042 4.362 4.320 0.000 0.000 0.213 23 A C 2.346 179.977 177.584 0.078 0.000 1.192 23 A CA 1.567 53.605 52.037 0.002 0.000 0.619 23 A CB -0.995 17.903 19.000 -0.170 0.000 0.837 23 A HN 0.998 nan 8.150 nan 0.000 0.446 24 S N -0.134 115.549 115.700 -0.029 0.000 2.484 24 S HA -0.192 4.278 4.470 0.000 0.000 0.250 24 S C 1.110 175.717 174.600 0.012 0.000 0.995 24 S CA 1.349 59.535 58.200 -0.024 0.000 0.967 24 S CB -0.426 62.793 63.200 0.032 0.000 0.752 24 S HN 0.528 nan 8.310 nan 0.000 0.517 25 Q N -0.214 119.611 119.800 0.042 0.000 2.282 25 Q HA 0.318 4.658 4.340 0.000 0.000 0.205 25 Q C -0.353 175.371 176.000 -0.459 0.000 0.915 25 Q CA 0.256 55.960 55.803 -0.165 0.000 0.949 25 Q CB -0.415 28.197 28.738 -0.210 0.000 1.035 25 Q HN 0.803 nan 8.270 nan 0.000 0.484 26 F N -1.616 118.311 119.950 -0.038 0.000 3.083 26 F HA 0.418 4.945 4.527 0.000 0.000 0.355 26 F C 0.842 176.622 175.800 -0.034 0.000 1.194 26 F CA -0.148 57.837 58.000 -0.026 0.000 1.027 26 F CB 1.269 40.260 39.000 -0.014 0.000 1.386 26 F HN 0.013 nan 8.300 nan 0.000 0.513 27 G N 0.163 109.012 108.800 0.082 0.000 2.324 27 G HA2 0.252 4.212 3.960 0.000 0.000 0.293 27 G HA3 0.252 4.212 3.960 0.000 0.000 0.293 27 G C -1.676 173.168 174.900 -0.092 0.000 1.297 27 G CA -1.038 44.068 45.100 0.009 0.000 0.853 27 G HN -0.083 nan 8.290 nan 0.000 0.535 28 E N -0.399 119.707 120.200 -0.156 0.000 2.259 28 E HA 0.467 4.817 4.350 0.000 0.000 0.281 28 E C 0.008 176.160 176.600 -0.745 0.000 1.037 28 E CA -0.322 55.861 56.400 -0.363 0.000 0.854 28 E CB 1.836 31.373 29.700 -0.272 0.000 1.051 28 E HN 0.352 nan 8.360 nan 0.000 0.409 29 V N 3.788 123.196 119.914 -0.844 0.000 2.834 29 V HA 0.487 4.607 4.120 0.000 0.000 0.313 29 V C -0.632 174.627 176.094 -1.390 0.000 1.060 29 V CA -0.598 61.107 62.300 -0.991 0.000 0.989 29 V CB 0.807 32.094 31.823 -0.893 0.000 1.041 29 V HN 0.488 nan 8.190 nan 0.000 0.459 30 F N 0.776 120.374 119.950 -0.588 0.000 2.630 30 F HA 0.562 5.089 4.527 0.000 0.000 0.325 30 F C -0.394 175.081 175.800 -0.542 0.000 1.184 30 F CA -0.692 56.801 58.000 -0.846 0.000 1.011 30 F CB 1.638 39.483 39.000 -1.925 0.000 1.268 30 F HN 0.122 nan 8.300 nan 0.000 0.480 31 V N 2.484 122.372 119.914 -0.044 0.000 2.547 31 V HA 0.889 5.009 4.120 0.000 0.000 0.299 31 V C -0.345 175.908 176.094 0.266 0.000 1.040 31 V CA -0.730 61.581 62.300 0.019 0.000 0.913 31 V CB 1.724 33.540 31.823 -0.011 0.000 0.992 31 V HN 0.910 nan 8.190 nan 0.000 0.449 32 A N 3.646 126.555 122.820 0.149 0.000 2.684 32 A HA 0.849 5.169 4.320 0.000 0.000 0.289 32 A C -0.431 177.188 177.584 0.058 0.000 1.139 32 A CA 0.131 52.284 52.037 0.193 0.000 0.793 32 A CB 0.884 20.016 19.000 0.220 0.000 1.334 32 A HN 1.292 nan 8.150 nan 0.000 0.408 33 A N 2.718 125.547 122.820 0.015 0.000 2.386 33 A HA 1.031 5.351 4.320 0.000 0.000 0.308 33 A C -3.177 174.406 177.584 -0.002 0.000 1.128 33 A CA -2.065 49.945 52.037 -0.046 0.000 0.789 33 A CB 1.160 20.062 19.000 -0.164 0.000 1.325 33 A HN 0.407 nan 8.150 nan 0.000 0.437 34 P HA 0.179 nan 4.420 nan 0.000 0.281 34 P C -0.320 176.999 177.300 0.033 0.000 1.252 34 P CA -0.094 63.029 63.100 0.038 0.000 0.778 34 P CB 0.838 32.562 31.700 0.040 0.000 0.895 35 D N 1.583 122.027 120.400 0.072 0.000 2.305 35 D HA -0.099 4.541 4.640 0.000 0.000 0.206 35 D C 1.007 177.375 176.300 0.113 0.000 0.974 35 D CA 1.046 55.099 54.000 0.087 0.000 0.871 35 D CB -0.664 40.219 40.800 0.138 0.000 0.947 35 D HN 0.361 nan 8.370 nan 0.000 0.516 36 T N -2.598 112.015 114.554 0.098 0.000 3.085 36 T HA -0.017 4.333 4.350 0.000 0.000 0.263 36 T C 0.807 175.554 174.700 0.078 0.000 1.127 36 T CA 0.333 62.487 62.100 0.090 0.000 1.103 36 T CB 0.085 69.003 68.868 0.084 0.000 0.921 36 T HN 0.227 nan 8.240 nan 0.000 0.510 47 I N -1.884 118.729 120.570 0.072 0.000 2.710 47 I HA 0.824 4.995 4.170 0.000 0.000 0.290 47 I C -0.020 176.189 176.117 0.154 0.000 1.318 47 I CA -1.535 59.814 61.300 0.082 0.000 1.045 47 I CB 1.410 39.436 38.000 0.044 0.000 1.307 47 I HN 0.114 nan 8.210 nan 0.000 0.424 48 A N 4.389 127.280 122.820 0.117 0.000 2.468 48 A HA 0.023 4.343 4.320 0.000 0.000 0.295 48 A C -0.149 177.522 177.584 0.146 0.000 0.906 48 A CA 1.598 53.688 52.037 0.090 0.000 1.156 48 A CB -1.282 17.736 19.000 0.030 0.000 0.738 48 A HN 1.246 nan 8.150 nan 0.000 0.393 49 H N 1.308 120.374 119.070 -0.007 0.000 2.806 49 H HA 0.747 5.303 4.556 0.000 0.000 0.367 49 H C -2.653 172.666 175.328 -0.015 0.000 1.136 49 H CA -2.104 53.940 56.048 -0.006 0.000 1.178 49 H CB 0.819 30.583 29.762 0.004 0.000 1.718 49 H HN 0.449 nan 8.280 nan 0.000 0.540 50 P HA 0.109 nan 4.420 nan 0.000 0.265 50 P C -0.800 176.464 177.300 -0.059 0.000 1.193 50 P CA -0.320 62.751 63.100 -0.048 0.000 0.765 50 P CB 1.175 32.878 31.700 0.005 0.000 0.823 51 V N 3.835 123.683 119.914 -0.110 0.000 2.711 51 V HA 0.455 4.575 4.120 0.000 0.000 0.304 51 V C 0.099 176.131 176.094 -0.102 0.000 1.097 51 V CA -0.843 61.404 62.300 -0.089 0.000 0.906 51 V CB 2.069 33.800 31.823 -0.153 0.000 1.015 51 V HN 0.718 nan 8.190 nan 0.000 0.427 52 R N 3.269 123.720 120.500 -0.081 0.000 2.803 52 R HA 0.986 5.326 4.340 0.000 0.000 0.276 52 R C -0.774 175.392 176.300 -0.223 0.000 0.978 52 R CA -0.675 55.318 56.100 -0.180 0.000 0.939 52 R CB 2.554 32.730 30.300 -0.206 0.000 1.179 52 R HN 0.836 nan 8.270 nan 0.000 0.472 53 A N 1.499 124.106 122.820 -0.356 0.000 2.527 53 A HA 0.795 5.115 4.320 0.000 0.000 0.293 53 A C -1.814 175.520 177.584 -0.416 0.000 1.117 53 A CA -0.809 51.114 52.037 -0.190 0.000 0.723 53 A CB 1.581 20.593 19.000 0.021 0.000 1.313 53 A HN 0.677 nan 8.150 nan 0.000 0.411 54 Y N -0.717 119.755 120.300 0.288 0.000 2.470 54 Y HA 0.488 5.039 4.550 0.000 0.000 0.341 54 Y C -2.601 173.321 175.900 0.036 0.000 1.021 54 Y CA -2.237 55.967 58.100 0.173 0.000 1.025 54 Y CB 1.962 40.497 38.460 0.124 0.000 1.266 54 Y HN 0.414 nan 8.280 nan 0.000 0.448 55 P HA -0.001 nan 4.420 nan 0.000 0.265 55 P C -0.790 176.486 177.300 -0.042 0.000 1.193 55 P CA 0.550 63.421 63.100 -0.382 0.000 0.765 55 P CB 0.388 31.948 31.700 -0.234 0.000 0.823 56 H N 4.345 123.352 119.070 -0.104 0.000 2.538 56 H HA 0.323 4.879 4.556 0.000 0.000 0.353 56 H C -2.415 172.928 175.328 0.024 0.000 1.109 56 H CA -2.418 53.642 56.048 0.020 0.000 1.192 56 H CB 2.100 31.916 29.762 0.091 0.000 1.555 56 H HN 0.260 nan 8.280 nan 0.000 0.518 57 P HA 0.032 nan 4.420 nan 0.000 0.277 57 P C -0.393 176.831 177.300 -0.127 0.000 1.354 57 P CA -0.348 62.660 63.100 -0.154 0.000 0.891 57 P CB 0.196 31.773 31.700 -0.205 0.000 1.058 58 S N 4.619 120.252 115.700 -0.112 0.000 2.564 58 S HA 0.207 4.677 4.470 0.000 0.000 0.278 58 S C -1.222 172.985 174.600 -0.656 0.000 1.333 58 S CA -0.898 57.027 58.200 -0.459 0.000 1.048 58 S CB 0.230 63.075 63.200 -0.592 0.000 0.900 58 S HN 0.381 nan 8.310 nan 0.000 0.505 59 P HA 0.198 nan 4.420 nan 0.000 0.249 59 P C -0.298 176.603 177.300 -0.665 0.000 1.229 59 P CA 0.208 62.913 63.100 -0.658 0.000 0.788 59 P CB 0.118 31.401 31.700 -0.695 0.000 1.072 60 L N 0.449 121.170 121.223 -0.837 0.000 2.282 60 L HA 0.309 4.649 4.340 0.000 0.000 0.288 60 L C 0.653 177.048 176.870 -0.791 0.000 1.033 60 L CA -0.593 53.876 54.840 -0.618 0.000 0.807 60 L CB 0.865 42.680 42.059 -0.406 0.000 1.209 60 L HN -0.054 nan 8.230 nan 0.000 0.423 61 H N 1.741 120.722 119.070 -0.150 0.000 2.785 61 H HA 0.387 4.944 4.556 0.000 0.000 0.268 61 H C 0.270 175.576 175.328 -0.036 0.000 1.153 61 H CA -0.083 55.925 56.048 -0.067 0.000 1.111 61 H CB 0.924 30.657 29.762 -0.047 0.000 1.633 61 H HN 0.606 nan 8.280 nan 0.000 0.576 62 A N 2.080 124.921 122.820 0.035 0.000 3.258 62 A HA 0.355 4.675 4.320 0.000 0.000 0.318 62 A C -2.427 175.194 177.584 0.062 0.000 0.990 62 A CA -1.058 51.010 52.037 0.051 0.000 0.885 62 A CB 0.212 19.243 19.000 0.052 0.000 1.090 62 A HN 0.084 nan 8.150 nan 0.000 0.479 63 P HA 0.294 nan 4.420 nan 0.000 0.284 63 P C -0.908 176.369 177.300 -0.039 0.000 1.287 63 P CA -0.427 62.708 63.100 0.057 0.000 0.824 63 P CB 0.863 32.610 31.700 0.078 0.000 1.180 64 H N 0.808 119.791 119.070 -0.147 0.000 2.548 64 H HA 0.328 4.884 4.556 0.000 0.000 0.331 64 H C -0.986 174.213 175.328 -0.215 0.000 1.093 64 H CA -0.229 55.605 56.048 -0.357 0.000 1.367 64 H CB 0.127 29.769 29.762 -0.200 0.000 1.455 64 H HN 0.315 nan 8.280 nan 0.000 0.519 65 F N 3.649 123.328 119.950 -0.451 0.000 2.577 65 F HA 0.544 5.071 4.527 0.000 0.000 0.318 65 F C -2.714 172.967 175.800 -0.198 0.000 1.065 65 F CA -2.948 54.926 58.000 -0.210 0.000 0.929 65 F CB 1.012 39.890 39.000 -0.203 0.000 1.237 65 F HN 0.268 nan 8.300 nan 0.000 0.468 66 P HA 0.311 nan 4.420 nan 0.000 0.271 66 P C -1.075 176.556 177.300 0.551 0.000 1.216 66 P CA 0.182 63.561 63.100 0.465 0.000 0.771 66 P CB 1.449 33.570 31.700 0.701 0.000 0.864 67 A N 3.355 126.439 122.820 0.441 0.000 2.430 67 A HA 0.824 5.144 4.320 0.000 0.000 0.300 67 A C -1.692 176.107 177.584 0.359 0.000 1.124 67 A CA -0.647 51.689 52.037 0.498 0.000 0.766 67 A CB 1.404 20.726 19.000 0.537 0.000 1.328 67 A HN 0.518 nan 8.150 nan 0.000 0.424 68 Y N -0.191 120.301 120.300 0.319 0.000 2.482 68 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 68 Y C 0.177 176.176 175.900 0.164 0.000 1.091 68 Y CA -0.685 57.564 58.100 0.249 0.000 1.027 68 Y CB 2.039 40.609 38.460 0.183 0.000 1.306 68 Y HN 0.841 nan 8.280 nan 0.000 0.446 69 R N 1.740 122.434 120.500 0.323 0.000 2.346 69 R HA 0.844 5.185 4.340 0.000 0.000 0.311 69 R C -1.713 174.740 176.300 0.256 0.000 0.983 69 R CA -0.824 55.392 56.100 0.193 0.000 0.880 69 R CB 1.324 31.718 30.300 0.156 0.000 1.100 69 R HN 0.310 nan 8.270 nan 0.000 0.453 70 V N 3.080 123.095 119.914 0.168 0.000 2.513 70 V HA 0.391 4.511 4.120 0.000 0.000 0.299 70 V C 0.439 176.616 176.094 0.139 0.000 1.035 70 V CA -1.101 61.283 62.300 0.139 0.000 0.889 70 V CB 1.675 33.549 31.823 0.084 0.000 0.988 70 V HN 0.756 nan 8.190 nan 0.000 0.440 71 R N 3.208 123.797 120.500 0.149 0.000 3.266 71 R HA 0.570 4.910 4.340 0.000 0.000 0.224 71 R C 0.400 176.765 176.300 0.109 0.000 1.525 71 R CA 0.084 56.272 56.100 0.147 0.000 1.364 71 R CB 0.437 30.847 30.300 0.182 0.000 1.276 71 R HN 0.999 nan 8.270 nan 0.000 0.660 72 G N -0.059 108.801 108.800 0.101 0.000 2.430 72 G HA2 0.104 4.064 3.960 0.000 0.000 0.300 72 G HA3 0.104 4.064 3.960 0.000 0.000 0.300 72 G C -0.486 174.469 174.900 0.092 0.000 1.330 72 G CA -0.703 44.461 45.100 0.107 0.000 0.813 72 G HN 0.221 nan 8.290 nan 0.000 0.487 73 T N -1.265 113.348 114.554 0.098 0.000 2.754 73 T HA 0.483 4.833 4.350 0.000 0.000 0.286 73 T C -1.555 173.187 174.700 0.070 0.000 0.997 73 T CA -0.822 61.322 62.100 0.074 0.000 0.982 73 T CB 1.720 70.627 68.868 0.065 0.000 1.027 73 T HN 0.121 nan 8.240 nan 0.000 0.529 74 P HA -0.009 nan 4.420 nan 0.000 0.216 74 P C 1.659 178.996 177.300 0.062 0.000 1.150 74 P CA 1.479 64.606 63.100 0.046 0.000 0.837 74 P CB -0.343 31.377 31.700 0.033 0.000 0.786 75 A N -0.236 122.624 122.820 0.067 0.000 1.972 75 A HA -0.214 4.107 4.320 0.000 0.000 0.219 75 A C 1.950 179.615 177.584 0.135 0.000 1.169 75 A CA 1.882 53.970 52.037 0.085 0.000 0.635 75 A CB -1.281 17.756 19.000 0.061 0.000 0.810 75 A HN 0.104 nan 8.150 nan 0.000 0.446 76 D N -0.390 120.086 120.400 0.128 0.000 2.144 76 D HA -0.111 4.529 4.640 0.000 0.000 0.200 76 D C 2.033 178.376 176.300 0.073 0.000 0.978 76 D CA 1.302 55.370 54.000 0.113 0.000 0.833 76 D CB -0.537 40.335 40.800 0.120 0.000 0.961 76 D HN 0.456 nan 8.370 nan 0.000 0.470 77 C N 0.413 119.758 119.300 0.075 0.000 2.413 77 C HA -0.100 4.360 4.460 0.000 0.000 0.277 77 C C 2.966 178.007 174.990 0.085 0.000 1.228 77 C CA 0.220 59.277 59.018 0.066 0.000 1.731 77 C CB -0.894 26.882 27.740 0.060 0.000 2.042 77 C HN 0.162 nan 8.230 nan 0.000 0.468 78 V N 1.415 121.401 119.914 0.119 0.000 2.287 78 V HA -0.269 3.851 4.120 0.000 0.000 0.248 78 V C 2.695 178.893 176.094 0.174 0.000 1.053 78 V CA 2.419 64.820 62.300 0.168 0.000 1.027 78 V CB -1.337 30.617 31.823 0.219 0.000 0.646 78 V HN 0.631 nan 8.190 nan 0.000 0.447 79 A N -0.380 122.561 122.820 0.202 0.000 1.845 79 A HA -0.200 4.120 4.320 0.000 0.000 0.215 79 A C 2.156 179.695 177.584 -0.075 0.000 1.195 79 A CA 2.129 54.190 52.037 0.040 0.000 0.616 79 A CB -0.726 18.337 19.000 0.106 0.000 0.832 79 A HN 0.431 nan 8.150 nan 0.000 0.443 80 L N 0.230 121.418 121.223 -0.060 0.000 2.131 80 L HA -0.043 4.297 4.340 0.000 0.000 0.210 80 L C 2.377 179.173 176.870 -0.124 0.000 1.092 80 L CA 2.069 56.837 54.840 -0.120 0.000 0.759 80 L CB -1.038 40.940 42.059 -0.135 0.000 0.903 80 L HN 0.348 nan 8.230 nan 0.000 0.435 81 G N -0.531 108.254 108.800 -0.025 0.000 2.433 81 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 81 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 81 G C 1.547 176.492 174.900 0.076 0.000 1.186 81 G CA 0.973 46.133 45.100 0.100 0.000 0.779 81 G HN 0.420 nan 8.290 nan 0.000 0.543 82 L N 0.001 121.233 121.223 0.014 0.000 2.191 82 L HA -0.099 4.241 4.340 0.000 0.000 0.212 82 L C 2.593 179.406 176.870 -0.095 0.000 1.103 82 L CA 1.293 56.106 54.840 -0.044 0.000 0.769 82 L CB -0.548 41.430 42.059 -0.135 0.000 0.908 82 L HN 0.409 nan 8.230 nan 0.000 0.438 83 H N 0.340 119.274 119.070 -0.227 0.000 2.482 83 H HA 0.011 4.567 4.556 0.000 0.000 0.286 83 H C 2.093 177.240 175.328 -0.301 0.000 1.017 83 H CA 0.772 56.674 56.048 -0.243 0.000 1.322 83 H CB 0.477 30.096 29.762 -0.240 0.000 1.426 83 H HN 0.322 nan 8.280 nan 0.000 0.546 84 L N -0.443 120.530 121.223 -0.416 0.000 2.307 84 L HA 0.031 4.371 4.340 0.000 0.000 0.211 84 L C 0.819 177.188 176.870 -0.834 0.000 1.099 84 L CA 0.517 54.911 54.840 -0.744 0.000 0.816 84 L CB 0.097 41.508 42.059 -1.081 0.000 0.952 84 L HN 0.133 nan 8.230 nan 0.000 0.455 85 F N -0.841 118.888 119.950 -0.369 0.000 2.775 85 F HA 0.330 4.857 4.527 0.000 0.000 0.313 85 F C 1.363 176.919 175.800 -0.407 0.000 1.121 85 F CA -0.730 56.937 58.000 -0.555 0.000 1.206 85 F CB 0.010 38.455 39.000 -0.925 0.000 1.052 85 F HN -0.140 nan 8.300 nan 0.000 0.524 86 G N 2.653 111.364 108.800 -0.147 0.000 2.491 86 G HA2 0.350 4.310 3.960 0.000 0.000 0.238 86 G HA3 0.350 4.310 3.960 0.000 0.000 0.238 86 G C -1.983 172.865 174.900 -0.087 0.000 1.277 86 G CA -0.578 44.459 45.100 -0.106 0.000 0.851 86 G HN -0.008 nan 8.290 nan 0.000 0.573 87 P HA 0.521 nan 4.420 nan 0.000 0.281 87 P C -0.860 176.446 177.300 0.009 0.000 1.264 87 P CA -0.515 62.569 63.100 -0.027 0.000 0.824 87 P CB 1.833 33.523 31.700 -0.017 0.000 1.092 88 V N 0.919 120.847 119.914 0.024 0.000 2.864 88 V HA 0.177 4.297 4.120 0.000 0.000 0.314 88 V C 0.434 176.558 176.094 0.050 0.000 1.073 88 V CA -0.172 62.169 62.300 0.068 0.000 0.956 88 V CB 1.792 33.665 31.823 0.085 0.000 1.023 88 V HN 0.481 nan 8.190 nan 0.000 0.435 89 D N 1.258 121.694 120.400 0.061 0.000 2.338 89 D HA 0.225 4.865 4.640 0.000 0.000 0.224 89 D C -0.135 176.173 176.300 0.013 0.000 0.967 89 D CA 0.443 54.465 54.000 0.036 0.000 0.896 89 D CB 0.534 41.365 40.800 0.053 0.000 1.028 89 D HN 0.285 nan 8.370 nan 0.000 0.493 90 L N 0.629 121.867 121.223 0.026 0.000 2.408 90 L HA 0.517 4.857 4.340 0.000 0.000 0.268 90 L C -1.623 175.255 176.870 0.013 0.000 0.986 90 L CA -0.899 53.944 54.840 0.006 0.000 0.820 90 L CB 2.171 44.258 42.059 0.045 0.000 1.303 90 L HN -0.271 nan 8.230 nan 0.000 0.411 91 V N 6.128 126.044 119.914 0.003 0.000 2.384 91 V HA 0.498 4.619 4.120 0.000 0.000 0.287 91 V C -0.081 176.038 176.094 0.042 0.000 1.020 91 V CA -0.439 61.876 62.300 0.026 0.000 0.850 91 V CB 1.407 33.258 31.823 0.046 0.000 0.987 91 V HN 0.626 nan 8.190 nan 0.000 0.436 92 L N 3.615 124.852 121.223 0.024 0.000 2.330 92 L HA 0.746 5.086 4.340 0.000 0.000 0.271 92 L C -0.014 176.874 176.870 0.031 0.000 1.013 92 L CA -0.340 54.535 54.840 0.058 0.000 0.816 92 L CB 2.110 44.138 42.059 -0.051 0.000 1.287 92 L HN 0.636 nan 8.230 nan 0.000 0.435 93 S N 0.954 116.719 115.700 0.108 0.000 2.736 93 S HA 0.848 5.318 4.470 0.000 0.000 0.285 93 S C -0.514 174.161 174.600 0.125 0.000 1.163 93 S CA 0.204 58.444 58.200 0.068 0.000 1.025 93 S CB 1.254 64.495 63.200 0.068 0.000 1.030 93 S HN 1.086 nan 8.310 nan 0.000 0.486 94 G N 2.021 110.837 108.800 0.027 0.000 2.340 94 G HA2 0.194 4.154 3.960 0.000 0.000 0.282 94 G HA3 0.194 4.154 3.960 0.000 0.000 0.282 94 G C -1.586 173.264 174.900 -0.083 0.000 1.312 94 G CA -0.225 44.906 45.100 0.052 0.000 0.942 94 G HN 1.114 nan 8.290 nan 0.000 0.495 95 V N 1.146 121.020 119.914 -0.067 0.000 2.461 95 V HA 0.401 4.521 4.120 0.000 0.000 0.275 95 V C 0.752 176.914 176.094 0.114 0.000 1.047 95 V CA -0.554 61.813 62.300 0.112 0.000 0.955 95 V CB 1.148 33.117 31.823 0.244 0.000 0.988 95 V HN 0.726 nan 8.190 nan 0.000 0.471 96 N N 3.867 122.647 118.700 0.133 0.000 2.513 96 N HA 0.197 4.937 4.740 0.000 0.000 0.268 96 N C -0.453 175.141 175.510 0.139 0.000 1.180 96 N CA -0.110 53.003 53.050 0.104 0.000 0.948 96 N CB 0.533 39.068 38.487 0.080 0.000 1.083 96 N HN 0.622 nan 8.380 nan 0.000 0.455 97 L N 3.194 124.494 121.223 0.128 0.000 2.375 97 L HA 0.499 4.839 4.340 0.000 0.000 0.276 97 L C 0.821 177.743 176.870 0.087 0.000 1.162 97 L CA -0.399 54.526 54.840 0.141 0.000 0.991 97 L CB -0.425 41.721 42.059 0.144 0.000 1.315 97 L HN 0.739 nan 8.230 nan 0.000 0.431 98 G N 0.771 109.612 108.800 0.069 0.000 2.316 98 G HA2 0.062 4.022 3.960 0.000 0.000 0.468 98 G HA3 0.062 4.022 3.960 0.000 0.000 0.468 98 G C -0.708 174.209 174.900 0.028 0.000 1.523 98 G CA -0.423 44.702 45.100 0.040 0.000 0.972 98 G HN 0.459 nan 8.290 nan 0.000 0.667 99 S N 0.128 115.832 115.700 0.007 0.000 2.614 99 S HA 0.677 5.147 4.470 0.000 0.000 0.265 99 S C 0.154 174.745 174.600 -0.015 0.000 1.303 99 S CA -0.414 57.779 58.200 -0.011 0.000 1.000 99 S CB 1.562 64.744 63.200 -0.029 0.000 0.935 99 S HN 0.702 nan 8.310 nan 0.000 0.551 100 N N 1.228 119.909 118.700 -0.032 0.000 2.687 100 N HA 0.350 5.090 4.740 0.000 0.000 0.275 100 N C -1.537 173.934 175.510 -0.065 0.000 1.789 100 N CA -0.120 52.906 53.050 -0.039 0.000 0.806 100 N CB 0.507 38.980 38.487 -0.022 0.000 1.256 100 N HN 0.577 nan 8.380 nan 0.000 0.500 101 L N -0.653 120.520 121.223 -0.083 0.000 2.334 101 L HA 0.715 5.055 4.340 0.000 0.000 0.273 101 L C 1.419 178.218 176.870 -0.118 0.000 1.013 101 L CA -0.462 54.328 54.840 -0.084 0.000 0.816 101 L CB 1.661 43.682 42.059 -0.064 0.000 1.278 101 L HN 0.397 nan 8.230 nan 0.000 0.431 102 G N 1.264 110.034 108.800 -0.050 0.000 2.565 102 G HA2 -0.359 3.601 3.960 0.000 0.000 0.295 102 G HA3 -0.359 3.601 3.960 0.000 0.000 0.295 102 G C 0.870 175.805 174.900 0.058 0.000 1.165 102 G CA 0.535 45.645 45.100 0.016 0.000 0.977 102 G HN 0.938 nan 8.290 nan 0.000 0.546 103 H N 1.564 120.766 119.070 0.220 0.000 2.491 103 H HA 0.104 4.660 4.556 0.000 0.000 0.290 103 H C 2.190 177.719 175.328 0.335 0.000 1.050 103 H CA 1.620 57.863 56.048 0.325 0.000 1.309 103 H CB -0.439 29.460 29.762 0.228 0.000 1.392 103 H HN 0.757 nan 8.280 nan 0.000 0.554 104 E N 1.230 121.309 120.200 -0.201 0.000 2.160 104 E HA -0.109 4.241 4.350 0.000 0.000 0.195 104 E C 2.215 178.859 176.600 0.074 0.000 0.991 104 E CA 1.075 57.462 56.400 -0.021 0.000 0.810 104 E CB -0.120 29.494 29.700 -0.143 0.000 0.742 104 E HN 0.516 nan 8.360 nan 0.000 0.466 105 I N -0.177 120.396 120.570 0.004 0.000 2.530 105 I HA -0.250 3.920 4.170 0.000 0.000 0.257 105 I C 1.755 177.806 176.117 -0.109 0.000 1.179 105 I CA 0.990 62.245 61.300 -0.074 0.000 1.440 105 I CB -0.324 37.581 38.000 -0.157 0.000 1.087 105 I HN 0.240 nan 8.210 nan 0.000 0.440 106 W N 0.908 122.096 121.300 -0.187 0.000 2.353 106 W HA -0.191 4.469 4.660 0.000 0.000 0.319 106 W C 1.691 177.951 176.519 -0.431 0.000 1.207 106 W CA 1.277 58.380 57.345 -0.403 0.000 1.291 106 W CB -0.406 28.604 29.460 -0.750 0.000 1.159 106 W HN 0.236 nan 8.180 nan 0.000 0.478 107 H N -1.981 117.256 119.070 0.279 0.000 2.539 107 H HA 0.345 4.901 4.556 0.000 0.000 0.293 107 H C -0.300 175.082 175.328 0.090 0.000 1.156 107 H CA -0.398 55.744 56.048 0.156 0.000 1.012 107 H CB 0.048 29.886 29.762 0.126 0.000 1.600 107 H HN -0.269 nan 8.280 nan 0.000 0.538 108 S N 0.337 116.109 115.700 0.120 0.000 2.438 108 S HA 0.342 4.812 4.470 0.000 0.000 0.293 108 S C 1.638 176.270 174.600 0.052 0.000 1.141 108 S CA -0.301 57.946 58.200 0.077 0.000 1.080 108 S CB 0.762 63.982 63.200 0.033 0.000 0.978 108 S HN 0.657 nan 8.310 nan 0.000 0.479 109 G N 3.560 112.394 108.800 0.056 0.000 2.418 109 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 109 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 109 G C 1.305 176.222 174.900 0.028 0.000 1.158 109 G CA 1.362 46.487 45.100 0.042 0.000 0.771 109 G HN 0.704 nan 8.290 nan 0.000 0.545 110 T N 1.115 115.687 114.554 0.030 0.000 2.607 110 T HA -0.170 4.180 4.350 0.000 0.000 0.267 110 T C 2.515 177.226 174.700 0.019 0.000 1.049 110 T CA 1.571 63.689 62.100 0.029 0.000 1.162 110 T CB -0.532 68.359 68.868 0.038 0.000 0.863 110 T HN 0.041 nan 8.240 nan 0.000 0.424 111 V N 1.795 121.710 119.914 0.002 0.000 2.392 111 V HA -0.203 3.917 4.120 0.000 0.000 0.249 111 V C 2.867 178.943 176.094 -0.030 0.000 1.059 111 V CA 1.650 63.935 62.300 -0.025 0.000 1.051 111 V CB -1.276 30.514 31.823 -0.055 0.000 0.658 111 V HN 0.570 nan 8.190 nan 0.000 0.455 112 A N -0.091 122.718 122.820 -0.017 0.000 1.933 112 A HA -0.108 4.212 4.320 0.000 0.000 0.218 112 A C 2.419 179.991 177.584 -0.020 0.000 1.175 112 A CA 2.055 54.079 52.037 -0.022 0.000 0.628 112 A CB -0.652 18.348 19.000 -0.000 0.000 0.814 112 A HN 0.576 nan 8.150 nan 0.000 0.444 113 A N -0.190 122.630 122.820 0.000 0.000 1.898 113 A HA 0.222 4.542 4.320 0.000 0.000 0.216 113 A C 2.508 180.098 177.584 0.009 0.000 1.181 113 A CA 1.901 53.945 52.037 0.011 0.000 0.620 113 A CB -1.004 18.011 19.000 0.024 0.000 0.819 113 A HN 1.018 nan 8.150 nan 0.000 0.442 114 A N 0.043 122.870 122.820 0.012 0.000 1.902 114 A HA -0.186 4.134 4.320 0.000 0.000 0.217 114 A C 2.109 179.693 177.584 -0.001 0.000 1.181 114 A CA 2.187 54.236 52.037 0.020 0.000 0.623 114 A CB -0.492 18.524 19.000 0.027 0.000 0.818 114 A HN 0.570 nan 8.150 nan 0.000 0.443 115 K N -0.662 119.714 120.400 -0.041 0.000 2.009 115 K HA -0.273 4.047 4.320 0.000 0.000 0.210 115 K C 2.263 178.814 176.600 -0.082 0.000 1.049 115 K CA 1.946 58.187 56.287 -0.077 0.000 0.929 115 K CB -0.232 32.200 32.500 -0.113 0.000 0.714 115 K HN 0.387 nan 8.250 nan 0.000 0.440 116 Q N 0.156 119.888 119.800 -0.114 0.000 2.248 116 Q HA -0.107 4.233 4.340 0.000 0.000 0.208 116 Q C 1.724 177.563 176.000 -0.268 0.000 0.984 116 Q CA 2.128 57.784 55.803 -0.245 0.000 0.875 116 Q CB -0.686 27.944 28.738 -0.181 0.000 0.910 116 Q HN 0.474 nan 8.270 nan 0.000 0.433 117 G N -0.889 107.882 108.800 -0.048 0.000 2.414 117 G HA2 -0.313 3.647 3.960 0.000 0.000 0.215 117 G HA3 -0.313 3.647 3.960 0.000 0.000 0.215 117 G C 1.253 176.189 174.900 0.059 0.000 1.188 117 G CA 0.714 45.849 45.100 0.058 0.000 0.783 117 G HN 0.512 nan 8.290 nan 0.000 0.537 118 Y N 1.059 121.299 120.300 -0.099 0.000 2.151 118 Y HA -0.142 4.408 4.550 0.000 0.000 0.284 118 Y C 2.617 178.467 175.900 -0.083 0.000 1.166 118 Y CA 1.456 59.497 58.100 -0.098 0.000 1.163 118 Y CB -0.090 38.305 38.460 -0.109 0.000 0.974 118 Y HN 0.102 nan 8.280 nan 0.000 0.511 119 L N -1.381 119.890 121.223 0.081 0.000 2.275 119 L HA -0.188 4.152 4.340 0.000 0.000 0.215 119 L C 1.674 178.546 176.870 0.004 0.000 1.119 119 L CA 0.863 55.697 54.840 -0.011 0.000 0.790 119 L CB -0.472 41.489 42.059 -0.164 0.000 0.919 119 L HN 0.241 nan 8.230 nan 0.000 0.443 120 F N -0.370 119.589 119.950 0.015 0.000 2.797 120 F HA 0.130 4.657 4.527 0.000 0.000 0.302 120 F C 1.711 177.483 175.800 -0.048 0.000 1.130 120 F CA 0.218 58.212 58.000 -0.011 0.000 1.387 120 F CB 0.321 39.318 39.000 -0.006 0.000 1.107 120 F HN 0.249 nan 8.300 nan 0.000 0.577 121 G N 0.996 109.835 108.800 0.064 0.000 2.157 121 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 121 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 121 G C 0.139 174.952 174.900 -0.145 0.000 0.979 121 G CA -0.021 45.033 45.100 -0.076 0.000 0.650 121 G HN 0.242 nan 8.290 nan 0.000 0.529 122 L N 0.023 121.178 121.223 -0.114 0.000 2.544 122 L HA 0.769 5.109 4.340 0.000 0.000 0.256 122 L C 0.848 177.544 176.870 -0.290 0.000 1.097 122 L CA -0.965 53.789 54.840 -0.143 0.000 0.812 122 L CB 1.005 43.038 42.059 -0.044 0.000 1.440 122 L HN 0.088 nan 8.230 nan 0.000 0.496 123 S N -0.444 115.050 115.700 -0.343 0.000 2.616 123 S HA 0.776 5.246 4.470 0.000 0.000 0.277 123 S C -0.337 173.970 174.600 -0.488 0.000 1.234 123 S CA -0.560 57.216 58.200 -0.706 0.000 1.028 123 S CB 1.732 64.259 63.200 -1.121 0.000 0.988 123 S HN 0.697 nan 8.310 nan 0.000 0.522 124 A N 0.760 123.296 122.820 -0.473 0.000 2.594 124 A HA 0.883 5.203 4.320 0.000 0.000 0.295 124 A C -1.378 176.249 177.584 0.071 0.000 1.071 124 A CA -0.681 51.295 52.037 -0.102 0.000 0.685 124 A CB 1.404 20.405 19.000 0.001 0.000 1.285 124 A HN 1.219 nan 8.150 nan 0.000 0.405 125 A N 0.289 123.215 122.820 0.177 0.000 2.437 125 A HA 0.829 5.149 4.320 0.000 0.000 0.293 125 A C -0.270 177.427 177.584 0.189 0.000 1.038 125 A CA 0.197 52.350 52.037 0.193 0.000 0.708 125 A CB 1.001 20.190 19.000 0.315 0.000 1.251 125 A HN 2.456 nan 8.150 nan 0.000 0.409 126 A N 1.637 124.460 122.820 0.004 0.000 2.306 126 A HA 0.858 5.178 4.320 0.000 0.000 0.314 126 A C -1.008 176.520 177.584 -0.093 0.000 1.164 126 A CA -0.172 51.901 52.037 0.060 0.000 0.822 126 A CB 0.131 19.130 19.000 -0.002 0.000 1.130 126 A HN 0.760 nan 8.150 nan 0.000 0.496 127 F N 0.615 120.572 119.950 0.011 0.000 2.532 127 F HA 0.681 5.208 4.527 0.000 0.000 0.321 127 F C 0.476 176.292 175.800 0.026 0.000 1.089 127 F CA -0.166 57.847 58.000 0.021 0.000 0.926 127 F CB 2.691 41.712 39.000 0.035 0.000 1.168 127 F HN 0.501 nan 8.300 nan 0.000 0.459 128 S N 1.052 116.844 115.700 0.152 0.000 2.537 128 S HA 0.674 5.144 4.470 0.000 0.000 0.270 128 S C -1.696 172.956 174.600 0.087 0.000 1.142 128 S CA -0.814 57.451 58.200 0.107 0.000 0.870 128 S CB 2.217 65.440 63.200 0.038 0.000 1.112 128 S HN 0.551 nan 8.310 nan 0.000 0.466 129 V N 3.526 123.490 119.914 0.084 0.000 2.577 129 V HA 0.673 4.793 4.120 0.000 0.000 0.303 129 V C -2.565 173.534 176.094 0.008 0.000 1.042 129 V CA -2.381 59.939 62.300 0.033 0.000 0.872 129 V CB 2.074 33.914 31.823 0.028 0.000 0.998 129 V HN 0.740 nan 8.190 nan 0.000 0.423 130 P HA 0.164 nan 4.420 nan 0.000 0.269 130 P C -0.743 176.544 177.300 -0.022 0.000 1.217 130 P CA 0.156 63.240 63.100 -0.026 0.000 0.783 130 P CB 1.792 33.463 31.700 -0.050 0.000 0.898 131 L N 1.567 122.783 121.223 -0.011 0.000 3.223 131 L HA 0.481 4.821 4.340 0.000 0.000 0.228 131 L C -1.165 175.701 176.870 -0.006 0.000 1.946 131 L CA -0.247 54.590 54.840 -0.004 0.000 1.946 131 L CB -0.673 41.399 42.059 0.021 0.000 1.990 131 L HN 0.438 nan 8.230 nan 0.000 0.553 132 N N 0.132 118.835 118.700 0.005 0.000 2.407 132 N HA 0.212 4.952 4.740 0.000 0.000 0.284 132 N C 0.138 175.646 175.510 -0.003 0.000 1.508 132 N CA 1.506 54.558 53.050 0.003 0.000 0.779 132 N CB -1.363 37.124 38.487 -0.000 0.000 0.916 132 N HN 1.340 nan 8.380 nan 0.000 0.474 133 G N 0.968 109.768 108.800 0.001 0.000 2.956 133 G HA2 -0.291 3.670 3.960 0.000 0.000 0.210 133 G HA3 -0.291 3.670 3.960 0.000 0.000 0.210 133 G C -0.294 174.604 174.900 -0.003 0.000 1.316 133 G CA 0.431 45.529 45.100 -0.003 0.000 0.819 133 G HN 1.049 nan 8.290 nan 0.000 0.544 134 E N 0.003 120.198 120.200 -0.008 0.000 2.277 134 E HA 0.670 5.020 4.350 0.000 0.000 0.266 134 E C -0.234 176.359 176.600 -0.012 0.000 0.901 134 E CA -0.670 55.724 56.400 -0.011 0.000 0.782 134 E CB 2.869 32.556 29.700 -0.022 0.000 1.228 134 E HN 1.196 nan 8.360 nan 0.000 0.424 135 V N -0.000 119.909 119.914 -0.008 0.000 2.532 135 V HA 0.542 4.662 4.120 0.000 0.000 0.295 135 V C -2.195 173.860 176.094 -0.066 0.000 1.041 135 V CA -1.749 60.547 62.300 -0.008 0.000 0.926 135 V CB 0.806 32.650 31.823 0.036 0.000 0.992 135 V HN 0.755 nan 8.190 nan 0.000 0.457 136 P HA 0.185 nan 4.420 nan 0.000 0.270 136 P C -1.126 175.951 177.300 -0.372 0.000 1.223 136 P CA 0.159 63.053 63.100 -0.344 0.000 0.785 136 P CB 0.589 31.916 31.700 -0.622 0.000 0.923 137 D N 0.571 120.759 120.400 -0.354 0.000 2.462 137 D HA 0.182 4.822 4.640 0.000 0.000 0.249 137 D C 0.375 176.561 176.300 -0.190 0.000 1.117 137 D CA -0.660 53.235 54.000 -0.176 0.000 0.900 137 D CB -0.359 40.403 40.800 -0.064 0.000 1.039 137 D HN 0.037 nan 8.370 nan 0.000 0.516 138 F N 1.919 121.913 119.950 0.073 0.000 2.408 138 F HA -0.004 4.523 4.527 0.000 0.000 0.300 138 F C 2.405 178.253 175.800 0.079 0.000 1.090 138 F CA 0.766 58.815 58.000 0.080 0.000 1.427 138 F CB -0.377 38.674 39.000 0.084 0.000 1.070 138 F HN 0.472 nan 8.300 nan 0.000 0.549 139 A N 0.412 123.350 122.820 0.196 0.000 1.858 139 A HA -0.059 4.262 4.320 0.000 0.000 0.216 139 A C 2.598 180.244 177.584 0.104 0.000 1.190 139 A CA 1.794 53.913 52.037 0.137 0.000 0.617 139 A CB -1.499 17.562 19.000 0.102 0.000 0.827 139 A HN 0.373 nan 8.150 nan 0.000 0.443 140 G N -0.810 108.037 108.800 0.078 0.000 2.484 140 G HA2 0.029 3.989 3.960 0.000 0.000 0.218 140 G HA3 0.029 3.989 3.960 0.000 0.000 0.218 140 G C 1.422 176.391 174.900 0.114 0.000 1.130 140 G CA 0.739 45.885 45.100 0.076 0.000 0.784 140 G HN 0.413 nan 8.290 nan 0.000 0.543 141 L N -0.463 120.834 121.223 0.123 0.000 2.341 141 L HA 0.149 4.489 4.340 0.000 0.000 0.214 141 L C 2.768 179.770 176.870 0.220 0.000 1.115 141 L CA 0.143 55.095 54.840 0.187 0.000 0.820 141 L CB -0.234 41.905 42.059 0.133 0.000 0.944 141 L HN 0.162 nan 8.230 nan 0.000 0.452 142 R N 0.655 121.260 120.500 0.174 0.000 2.119 142 R HA -0.203 4.137 4.340 0.000 0.000 0.246 142 R C -0.469 175.897 176.300 0.111 0.000 1.146 142 R CA 1.906 58.094 56.100 0.148 0.000 0.962 142 R CB -1.008 29.362 30.300 0.117 0.000 0.863 142 R HN 0.248 nan 8.270 nan 0.000 0.442 143 P HA -0.178 nan 4.420 nan 0.000 0.213 143 P C 0.474 177.731 177.300 -0.072 0.000 1.170 143 P CA 1.469 64.517 63.100 -0.086 0.000 0.898 143 P CB -0.298 31.269 31.700 -0.221 0.000 0.787 144 W N -0.724 120.624 121.300 0.081 0.000 2.350 144 W HA -0.119 4.541 4.660 0.000 0.000 0.289 144 W C 2.246 178.836 176.519 0.118 0.000 1.215 144 W CA 0.321 57.723 57.345 0.094 0.000 1.236 144 W CB -0.768 28.749 29.460 0.095 0.000 1.130 144 W HN -0.103 nan 8.180 nan 0.000 0.541 145 L N -0.520 120.919 121.223 0.359 0.000 2.005 145 L HA -0.252 4.088 4.340 0.000 0.000 0.207 145 L C 2.354 179.351 176.870 0.211 0.000 1.072 145 L CA 1.179 56.187 54.840 0.279 0.000 0.744 145 L CB -1.051 41.121 42.059 0.189 0.000 0.895 145 L HN 0.021 nan 8.230 nan 0.000 0.433 146 L N -0.825 120.517 121.223 0.199 0.000 1.989 146 L HA -0.241 4.099 4.340 0.000 0.000 0.211 146 L C 2.890 179.888 176.870 0.213 0.000 1.071 146 L CA 1.087 56.091 54.840 0.272 0.000 0.749 146 L CB -0.648 41.549 42.059 0.229 0.000 0.890 146 L HN 0.274 nan 8.230 nan 0.000 0.431 147 R N -0.005 120.568 120.500 0.122 0.000 2.105 147 R HA -0.146 4.194 4.340 0.000 0.000 0.239 147 R C 2.125 178.441 176.300 0.027 0.000 1.135 147 R CA 2.033 58.163 56.100 0.051 0.000 0.967 147 R CB -0.776 29.500 30.300 -0.040 0.000 0.861 147 R HN 0.337 nan 8.270 nan 0.000 0.442 148 T N 1.476 116.110 114.554 0.132 0.000 2.857 148 T HA -0.006 4.344 4.350 0.000 0.000 0.266 148 T C 1.757 176.455 174.700 -0.003 0.000 1.048 148 T CA 0.977 63.130 62.100 0.088 0.000 1.139 148 T CB -0.003 69.060 68.868 0.325 0.000 0.874 148 T HN 0.218 nan 8.240 nan 0.000 0.455 149 L N 0.514 121.701 121.223 -0.061 0.000 2.395 149 L HA 0.095 4.435 4.340 0.000 0.000 0.218 149 L C 2.390 178.972 176.870 -0.480 0.000 1.130 149 L CA 0.915 55.569 54.840 -0.309 0.000 0.826 149 L CB -0.593 41.085 42.059 -0.636 0.000 0.941 149 L HN 0.319 nan 8.230 nan 0.000 0.451 150 E N 0.385 120.429 120.200 -0.261 0.000 2.028 150 E HA -0.124 4.226 4.350 0.000 0.000 0.190 150 E C 2.097 178.644 176.600 -0.088 0.000 0.984 150 E CA 1.620 57.982 56.400 -0.063 0.000 0.800 150 E CB -0.143 29.616 29.700 0.098 0.000 0.758 150 E HN 0.367 nan 8.360 nan 0.000 0.448 151 T N 1.972 116.442 114.554 -0.140 0.000 2.737 151 T HA -0.160 4.190 4.350 0.000 0.000 0.269 151 T C 1.939 176.608 174.700 -0.052 0.000 1.040 151 T CA 1.015 63.032 62.100 -0.139 0.000 1.142 151 T CB -0.171 68.441 68.868 -0.426 0.000 0.861 151 T HN 0.080 nan 8.240 nan 0.000 0.456 152 L N -0.121 121.029 121.223 -0.122 0.000 2.162 152 L HA 0.177 4.518 4.340 0.000 0.000 0.205 152 L C 2.253 178.940 176.870 -0.305 0.000 1.086 152 L CA 0.632 55.325 54.840 -0.246 0.000 0.778 152 L CB -0.465 41.476 42.059 -0.197 0.000 0.928 152 L HN 0.196 nan 8.230 nan 0.000 0.446 153 L N -0.360 120.782 121.223 -0.135 0.000 2.549 153 L HA -0.098 4.242 4.340 0.000 0.000 0.229 153 L C 2.581 179.446 176.870 -0.007 0.000 1.158 153 L CA 0.707 55.530 54.840 -0.027 0.000 0.842 153 L CB -0.312 41.742 42.059 -0.008 0.000 0.952 153 L HN 0.222 nan 8.230 nan 0.000 0.452 154 R N -0.452 120.024 120.500 -0.041 0.000 2.066 154 R HA 0.095 4.435 4.340 0.000 0.000 0.224 154 R C 0.702 176.983 176.300 -0.031 0.000 1.122 154 R CA 0.030 56.122 56.100 -0.013 0.000 0.974 154 R CB -0.122 30.176 30.300 -0.003 0.000 0.871 154 R HN 0.169 nan 8.270 nan 0.000 0.435 155 L N 2.331 123.496 121.223 -0.097 0.000 2.581 155 L HA -0.113 4.227 4.340 0.000 0.000 0.299 155 L C 0.848 177.713 176.870 -0.008 0.000 1.261 155 L CA 0.291 55.060 54.840 -0.118 0.000 0.866 155 L CB 0.031 41.911 42.059 -0.299 0.000 1.113 155 L HN 0.220 nan 8.230 nan 0.000 0.514 156 E N 3.436 123.643 120.200 0.011 0.000 2.417 156 E HA 0.035 4.385 4.350 0.000 0.000 0.261 156 E C -0.384 176.313 176.600 0.162 0.000 1.000 156 E CA 0.220 56.656 56.400 0.061 0.000 0.919 156 E CB 0.502 30.219 29.700 0.027 0.000 0.955 156 E HN 0.367 nan 8.360 nan 0.000 0.455 157 R N 4.008 124.608 120.500 0.167 0.000 2.540 157 R HA 0.421 4.761 4.340 0.000 0.000 0.287 157 R C -1.753 174.581 176.300 0.057 0.000 0.980 157 R CA -1.589 54.627 56.100 0.195 0.000 0.966 157 R CB 0.718 31.128 30.300 0.183 0.000 1.106 157 R HN 0.418 nan 8.270 nan 0.000 0.480 158 P HA 0.195 nan 4.420 nan 0.000 0.276 158 P C -1.155 176.184 177.300 0.065 0.000 1.244 158 P CA -0.194 62.826 63.100 -0.134 0.000 0.801 158 P CB 0.605 32.042 31.700 -0.438 0.000 1.006 159 F N 0.044 120.044 119.950 0.083 0.000 2.643 159 F HA 0.712 5.239 4.527 0.000 0.000 0.314 159 F C -1.834 174.181 175.800 0.359 0.000 1.096 159 F CA -1.572 56.568 58.000 0.234 0.000 0.953 159 F CB 1.272 40.362 39.000 0.149 0.000 1.345 159 F HN 0.155 nan 8.300 nan 0.000 0.468 160 L N 3.094 124.606 121.223 0.482 0.000 2.568 160 L HA 0.733 5.073 4.340 0.000 0.000 0.262 160 L C -1.785 175.235 176.870 0.249 0.000 0.980 160 L CA -0.596 54.397 54.840 0.254 0.000 0.882 160 L CB 1.291 43.316 42.059 -0.056 0.000 1.198 160 L HN 0.645 nan 8.230 nan 0.000 0.425 161 V N 3.516 123.613 119.914 0.306 0.000 2.919 161 V HA 0.606 4.726 4.120 0.000 0.000 0.316 161 V C -0.490 175.607 176.094 0.005 0.000 1.077 161 V CA -0.790 61.619 62.300 0.182 0.000 0.977 161 V CB 2.256 34.219 31.823 0.233 0.000 1.039 161 V HN 0.775 nan 8.190 nan 0.000 0.441 162 N N 1.452 120.111 118.700 -0.069 0.000 2.524 162 N HA 0.518 5.258 4.740 0.000 0.000 0.261 162 N C -1.153 174.219 175.510 -0.230 0.000 0.998 162 N CA -0.235 52.728 53.050 -0.146 0.000 0.915 162 N CB 1.465 39.886 38.487 -0.110 0.000 1.187 162 N HN 0.438 nan 8.380 nan 0.000 0.507 163 V N 3.066 122.747 119.914 -0.388 0.000 2.539 163 V HA 0.483 4.603 4.120 0.000 0.000 0.292 163 V C -0.140 175.793 176.094 -0.268 0.000 1.045 163 V CA -0.686 61.353 62.300 -0.435 0.000 0.945 163 V CB 1.306 32.639 31.823 -0.816 0.000 0.993 163 V HN 0.676 nan 8.190 nan 0.000 0.464 164 N N 3.126 121.703 118.700 -0.205 0.000 2.352 164 N HA 0.718 5.458 4.740 0.000 0.000 0.291 164 N C -1.651 173.786 175.510 -0.122 0.000 1.040 164 N CA -0.510 52.465 53.050 -0.125 0.000 0.864 164 N CB 1.879 40.292 38.487 -0.122 0.000 1.440 164 N HN 0.479 nan 8.380 nan 0.000 0.483 165 L N 3.201 124.388 121.223 -0.060 0.000 2.333 165 L HA 0.649 4.989 4.340 0.000 0.000 0.280 165 L C -2.063 174.751 176.870 -0.094 0.000 1.004 165 L CA -1.759 53.037 54.840 -0.072 0.000 0.820 165 L CB 1.182 43.256 42.059 0.026 0.000 1.247 165 L HN 0.404 nan 8.230 nan 0.000 0.416 166 P HA 0.141 nan 4.420 nan 0.000 0.274 166 P C 0.871 178.102 177.300 -0.115 0.000 1.260 166 P CA -0.398 62.613 63.100 -0.147 0.000 0.793 166 P CB 1.155 32.733 31.700 -0.203 0.000 1.048 167 L N -0.515 120.643 121.223 -0.108 0.000 2.017 167 L HA -0.096 4.245 4.340 0.000 0.000 0.208 167 L C 1.532 178.361 176.870 -0.067 0.000 1.073 167 L CA 1.754 56.536 54.840 -0.096 0.000 0.745 167 L CB -0.453 41.552 42.059 -0.090 0.000 0.894 167 L HN 0.329 nan 8.230 nan 0.000 0.432 168 R N -0.086 120.376 120.500 -0.064 0.000 2.402 168 R HA 0.288 4.628 4.340 0.000 0.000 0.290 168 R C -2.414 173.859 176.300 -0.046 0.000 1.321 168 R CA -1.752 54.339 56.100 -0.015 0.000 1.283 168 R CB 0.901 31.198 30.300 -0.005 0.000 1.111 168 R HN -0.025 nan 8.270 nan 0.000 0.578 169 P HA 0.006 nan 4.420 nan 0.000 0.271 169 P C -0.219 176.976 177.300 -0.175 0.000 1.220 169 P CA -0.124 62.759 63.100 -0.362 0.000 0.768 169 P CB 0.743 31.924 31.700 -0.866 0.000 0.848 170 K N 1.663 122.007 120.400 -0.093 0.000 2.438 170 K HA 0.553 4.873 4.320 0.000 0.000 0.205 170 K C 0.445 177.137 176.600 0.154 0.000 1.033 170 K CA -0.550 55.839 56.287 0.171 0.000 1.089 170 K CB 0.418 33.029 32.500 0.184 0.000 0.857 170 K HN 0.508 nan 8.250 nan 0.000 0.522 171 G N 0.298 108.929 108.800 -0.281 0.000 2.322 171 G HA2 0.283 4.243 3.960 0.000 0.000 0.295 171 G HA3 0.283 4.243 3.960 0.000 0.000 0.295 171 G C -2.118 172.451 174.900 -0.551 0.000 1.369 171 G CA -0.910 43.997 45.100 -0.322 0.000 0.821 171 G HN 0.064 nan 8.290 nan 0.000 0.536 172 F N -0.795 118.911 119.950 -0.406 0.000 2.656 172 F HA 0.958 5.485 4.527 0.000 0.000 0.394 172 F C -0.381 175.264 175.800 -0.259 0.000 1.168 172 F CA -1.323 56.486 58.000 -0.318 0.000 1.135 172 F CB 1.605 40.516 39.000 -0.148 0.000 1.480 172 F HN 0.526 nan 8.300 nan 0.000 0.500 173 L N 1.674 122.371 121.223 -0.875 0.000 4.880 173 L HA 0.006 4.346 4.340 0.000 0.000 0.251 173 L C -1.997 174.484 176.870 -0.648 0.000 1.109 173 L CA -0.351 54.203 54.840 -0.477 0.000 1.220 173 L CB 0.273 42.206 42.059 -0.210 0.000 1.906 173 L HN 0.661 nan 8.230 nan 0.000 0.592 174 W N 3.615 124.777 121.300 -0.229 0.000 2.251 174 W HA 0.415 5.075 4.660 0.000 0.000 0.327 174 W C 1.031 177.483 176.519 -0.111 0.000 1.361 174 W CA 0.664 57.922 57.345 -0.146 0.000 1.234 174 W CB 1.183 30.651 29.460 0.013 0.000 1.212 174 W HN 0.497 nan 8.180 nan 0.000 0.557 175 T N 0.820 115.429 114.554 0.092 0.000 2.864 175 T HA 0.770 5.120 4.350 0.000 0.000 0.289 175 T C -0.565 174.176 174.700 0.069 0.000 1.082 175 T CA -1.421 60.717 62.100 0.062 0.000 1.009 175 T CB 1.926 70.794 68.868 0.000 0.000 1.234 175 T HN 0.533 nan 8.240 nan 0.000 0.526 176 R N 0.372 120.900 120.500 0.047 0.000 2.778 176 R HA 0.549 4.889 4.340 0.000 0.000 0.277 176 R C -0.404 175.907 176.300 0.019 0.000 0.977 176 R CA -0.983 55.134 56.100 0.029 0.000 0.950 176 R CB 1.478 31.791 30.300 0.021 0.000 1.165 176 R HN 0.803 nan 8.270 nan 0.000 0.474 177 Q N 1.902 121.705 119.800 0.006 0.000 2.337 177 Q HA 0.037 4.377 4.340 0.000 0.000 0.270 177 Q C -0.652 175.369 176.000 0.035 0.000 1.002 177 Q CA 0.016 55.823 55.803 0.007 0.000 0.888 177 Q CB 1.062 29.791 28.738 -0.016 0.000 1.222 177 Q HN 0.667 nan 8.270 nan 0.000 0.400 178 S N 3.125 118.857 115.700 0.052 0.000 2.505 178 S HA 0.230 4.700 4.470 0.000 0.000 0.276 178 S C -0.517 174.149 174.600 0.110 0.000 1.274 178 S CA -0.619 57.626 58.200 0.075 0.000 1.053 178 S CB 0.359 63.611 63.200 0.086 0.000 0.919 178 S HN 0.493 nan 8.310 nan 0.000 0.490 179 V N 7.603 127.577 119.914 0.100 0.000 2.271 179 V HA 0.349 4.469 4.120 0.000 0.000 0.259 179 V C 0.509 176.670 176.094 0.112 0.000 1.030 179 V CA -0.613 61.767 62.300 0.133 0.000 0.957 179 V CB -0.017 31.871 31.823 0.108 0.000 1.186 179 V HN 0.804 nan 8.190 nan 0.000 0.471 180 R N 1.568 122.141 120.500 0.122 0.000 2.541 180 R HA 0.828 5.168 4.340 0.000 0.000 0.263 180 R C 0.168 176.498 176.300 0.050 0.000 1.112 180 R CA -0.207 55.910 56.100 0.027 0.000 1.170 180 R CB 1.096 31.339 30.300 -0.096 0.000 1.167 180 R HN 0.596 nan 8.270 nan 0.000 0.582 181 A N 0.916 123.706 122.820 -0.050 0.000 2.340 181 A HA 0.622 4.942 4.320 0.000 0.000 0.331 181 A C -1.462 176.061 177.584 -0.102 0.000 1.140 181 A CA -0.468 51.583 52.037 0.023 0.000 0.801 181 A CB 0.729 19.738 19.000 0.016 0.000 1.234 181 A HN 0.571 nan 8.150 nan 0.000 0.469 182 Y N -0.168 120.139 120.300 0.012 0.000 2.598 182 Y HA 0.508 5.058 4.550 0.000 0.000 0.340 182 Y C 0.331 176.247 175.900 0.028 0.000 1.038 182 Y CA -0.681 57.429 58.100 0.017 0.000 1.100 182 Y CB 1.863 40.327 38.460 0.006 0.000 1.281 182 Y HN 0.801 nan 8.280 nan 0.000 0.488 183 E N -0.184 120.142 120.200 0.209 0.000 2.199 183 E HA 0.614 4.964 4.350 0.000 0.000 0.269 183 E C -0.448 176.270 176.600 0.197 0.000 0.899 183 E CA -1.211 55.276 56.400 0.144 0.000 0.772 183 E CB 1.715 31.468 29.700 0.088 0.000 1.155 183 E HN 0.791 nan 8.360 nan 0.000 0.408 184 G N 2.892 111.788 108.800 0.160 0.000 2.741 184 G HA2 0.293 4.253 3.960 0.000 0.000 0.301 184 G HA3 0.293 4.253 3.960 0.000 0.000 0.301 184 G C -0.114 174.905 174.900 0.198 0.000 0.834 184 G CA -0.554 44.674 45.100 0.214 0.000 1.683 184 G HN 0.389 nan 8.290 nan 0.000 0.506 185 V N 2.618 122.694 119.914 0.269 0.000 2.572 185 V HA 0.206 4.326 4.120 0.000 0.000 0.291 185 V C 0.176 176.442 176.094 0.288 0.000 1.039 185 V CA -0.063 62.367 62.300 0.217 0.000 1.055 185 V CB 1.309 33.237 31.823 0.174 0.000 0.969 185 V HN 0.371 nan 8.190 nan 0.000 0.482 186 V N 6.974 127.014 119.914 0.209 0.000 2.524 186 V HA 0.495 4.616 4.120 0.000 0.000 0.297 186 V C -0.658 175.582 176.094 0.243 0.000 1.035 186 V CA -0.415 62.032 62.300 0.245 0.000 0.867 186 V CB 1.645 33.539 31.823 0.120 0.000 1.004 186 V HN 0.663 nan 8.190 nan 0.000 0.426 187 I N 7.140 127.897 120.570 0.312 0.000 2.474 187 I HA 0.595 4.765 4.170 0.000 0.000 0.294 187 I C -2.506 173.730 176.117 0.198 0.000 1.005 187 I CA -2.216 59.229 61.300 0.242 0.000 1.113 187 I CB 2.290 40.423 38.000 0.221 0.000 1.289 187 I HN 0.395 nan 8.210 nan 0.000 0.436 188 P HA 0.459 nan 4.420 nan 0.000 0.275 188 P C -0.215 176.863 177.300 -0.369 0.000 1.228 188 P CA -0.275 62.651 63.100 -0.290 0.000 0.786 188 P CB 0.988 32.539 31.700 -0.248 0.000 0.927 189 G N 0.869 109.167 108.800 -0.837 0.000 2.749 189 G HA2 0.680 4.641 3.960 0.000 0.000 0.300 189 G HA3 0.680 4.641 3.960 0.000 0.000 0.300 189 G C -1.870 172.424 174.900 -1.011 0.000 1.352 189 G CA -0.776 43.782 45.100 -0.905 0.000 0.789 189 G HN 0.537 nan 8.290 nan 0.000 0.509 190 E N 0.315 120.238 120.200 -0.461 0.000 2.349 190 E HA 0.352 4.702 4.350 0.000 0.000 0.290 190 E C -1.557 175.234 176.600 0.318 0.000 0.901 190 E CA -0.935 55.451 56.400 -0.023 0.000 0.800 190 E CB 1.526 31.189 29.700 -0.063 0.000 1.303 190 E HN 0.539 nan 8.360 nan 0.000 0.397 191 D N 3.103 123.771 120.400 0.447 0.000 2.364 191 D HA -0.019 4.621 4.640 0.000 0.000 0.236 191 D C -0.999 175.376 176.300 0.124 0.000 1.221 191 D CA -1.345 52.785 54.000 0.217 0.000 0.891 191 D CB 0.142 40.963 40.800 0.034 0.000 1.190 191 D HN 0.239 nan 8.370 nan 0.000 0.449 192 P HA -0.248 nan 4.420 nan 0.000 0.218 192 P C 1.119 178.444 177.300 0.042 0.000 1.150 192 P CA 1.557 64.693 63.100 0.059 0.000 0.841 192 P CB -0.041 31.684 31.700 0.043 0.000 0.784 193 M N -1.867 117.754 119.600 0.036 0.000 2.628 193 M HA 0.181 4.661 4.480 0.000 0.000 0.232 193 M C 1.351 177.666 176.300 0.024 0.000 1.128 193 M CA 0.921 56.235 55.300 0.024 0.000 1.040 193 M CB -0.548 32.061 32.600 0.015 0.000 1.608 193 M HN 0.079 nan 8.290 nan 0.000 0.507 194 G N 1.348 110.169 108.800 0.033 0.000 2.179 194 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 194 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 194 G C 0.095 175.005 174.900 0.016 0.000 0.977 194 G CA -0.138 44.974 45.100 0.020 0.000 0.641 194 G HN 0.460 nan 8.290 nan 0.000 0.533 195 R N 1.832 122.355 120.500 0.038 0.000 2.401 195 R HA 0.396 4.736 4.340 0.000 0.000 0.299 195 R C -2.098 174.240 176.300 0.063 0.000 1.064 195 R CA -1.044 55.081 56.100 0.041 0.000 1.000 195 R CB 0.754 31.083 30.300 0.047 0.000 0.973 195 R HN 0.240 nan 8.270 nan 0.000 0.438 196 P HA 0.155 nan 4.420 nan 0.000 0.278 196 P C -1.069 176.172 177.300 -0.100 0.000 1.238 196 P CA -0.100 62.904 63.100 -0.160 0.000 0.794 196 P CB 0.771 32.345 31.700 -0.209 0.000 0.955 197 F N -0.259 119.494 119.950 -0.329 0.000 3.090 197 F HA 0.687 5.215 4.527 0.000 0.000 0.324 197 F C -1.895 173.634 175.800 -0.450 0.000 1.189 197 F CA -1.319 56.500 58.000 -0.301 0.000 0.907 197 F CB 0.738 39.583 39.000 -0.257 0.000 1.445 197 F HN 0.108 nan 8.300 nan 0.000 0.500 198 Y N -0.383 119.957 120.300 0.067 0.000 2.442 198 Y HA 0.436 4.987 4.550 0.000 0.000 0.344 198 Y C -1.554 174.459 175.900 0.188 0.000 0.976 198 Y CA -1.262 56.845 58.100 0.013 0.000 1.040 198 Y CB 1.745 40.232 38.460 0.045 0.000 1.228 198 Y HN 0.630 nan 8.280 nan 0.000 0.451 199 W N 4.379 125.912 121.300 0.389 0.000 2.331 199 W HA 0.390 5.050 4.660 0.000 0.000 0.306 199 W C -0.630 176.098 176.519 0.349 0.000 1.162 199 W CA -0.553 57.010 57.345 0.363 0.000 1.232 199 W CB 0.705 30.324 29.460 0.264 0.000 1.235 199 W HN 0.462 nan 8.180 nan 0.000 0.479 200 F N 4.674 124.852 119.950 0.379 0.000 2.313 200 F HA 0.624 5.151 4.527 0.000 0.000 0.369 200 F C -0.003 175.926 175.800 0.215 0.000 1.109 200 F CA -0.852 57.281 58.000 0.220 0.000 1.132 200 F CB 0.441 39.513 39.000 0.120 0.000 1.291 200 F HN 0.350 nan 8.300 nan 0.000 0.496 201 A N 8.504 131.491 122.820 0.278 0.000 2.802 201 A HA 0.438 4.758 4.320 0.000 0.000 0.344 201 A C -2.745 174.866 177.584 0.046 0.000 1.215 201 A CA -1.637 50.421 52.037 0.034 0.000 0.821 201 A CB -0.302 18.745 19.000 0.078 0.000 1.099 201 A HN 0.515 nan 8.150 nan 0.000 0.479 202 P HA 0.270 nan 4.420 nan 0.000 0.268 202 P C -0.646 176.773 177.300 0.199 0.000 1.204 202 P CA 0.165 63.324 63.100 0.098 0.000 0.768 202 P CB 0.717 32.347 31.700 -0.116 0.000 0.842 203 R N 3.146 123.835 120.500 0.316 0.000 2.604 203 R HA 0.579 4.919 4.340 0.000 0.000 0.281 203 R C -2.946 173.394 176.300 0.067 0.000 1.020 203 R CA -2.321 53.914 56.100 0.225 0.000 0.899 203 R CB 1.626 31.983 30.300 0.094 0.000 1.205 203 R HN 0.197 nan 8.270 nan 0.000 0.450 204 P HA -0.004 nan 4.420 nan 0.000 0.269 204 P C 0.369 177.511 177.300 -0.263 0.000 1.215 204 P CA -0.305 62.392 63.100 -0.672 0.000 0.780 204 P CB 1.071 32.383 31.700 -0.646 0.000 0.898 205 L N 0.747 121.837 121.223 -0.222 0.000 2.095 205 L HA -0.015 4.325 4.340 0.000 0.000 0.204 205 L C 1.550 178.370 176.870 -0.084 0.000 1.080 205 L CA 1.421 56.199 54.840 -0.103 0.000 0.759 205 L CB -0.644 41.373 42.059 -0.070 0.000 0.914 205 L HN 0.500 nan 8.230 nan 0.000 0.439 206 K N -1.019 119.322 120.400 -0.098 0.000 2.316 206 K HA 0.439 4.759 4.320 0.000 0.000 0.234 206 K C -0.570 175.994 176.600 -0.060 0.000 1.054 206 K CA -0.962 55.288 56.287 -0.062 0.000 0.879 206 K CB 1.359 33.831 32.500 -0.047 0.000 1.252 206 K HN -0.321 nan 8.250 nan 0.000 0.471 207 E N 0.161 120.346 120.200 -0.025 0.000 2.312 207 E HA 0.317 4.667 4.350 0.000 0.000 0.259 207 E C -0.474 176.139 176.600 0.022 0.000 1.122 207 E CA -0.608 55.795 56.400 0.004 0.000 0.922 207 E CB 1.219 30.939 29.700 0.032 0.000 1.109 207 E HN 0.701 nan 8.360 nan 0.000 0.442 208 A N 1.341 124.204 122.820 0.072 0.000 2.462 208 A HA 0.165 4.485 4.320 0.000 0.000 0.243 208 A C 0.217 177.855 177.584 0.089 0.000 1.076 208 A CA -0.159 51.939 52.037 0.103 0.000 0.773 208 A CB -0.112 18.991 19.000 0.172 0.000 1.010 208 A HN 0.520 nan 8.150 nan 0.000 0.493 209 E N 2.827 123.019 120.200 -0.014 0.000 2.204 209 E HA 0.346 4.696 4.350 0.000 0.000 0.276 209 E C -0.812 175.557 176.600 -0.384 0.000 0.974 209 E CA -0.794 55.497 56.400 -0.181 0.000 0.815 209 E CB 1.049 30.668 29.700 -0.135 0.000 1.119 209 E HN 0.668 nan 8.360 nan 0.000 0.393 210 E N 0.798 120.448 120.200 -0.916 0.000 2.696 210 E HA -0.056 4.294 4.350 0.000 0.000 0.270 210 E C 0.764 177.069 176.600 -0.491 0.000 0.958 210 E CA 1.564 57.158 56.400 -1.342 0.000 0.964 210 E CB 0.138 29.020 29.700 -1.363 0.000 0.948 210 E HN 0.962 nan 8.360 nan 0.000 0.472 211 G N 2.285 110.955 108.800 -0.218 0.000 2.241 211 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 211 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 211 G C 0.436 175.374 174.900 0.064 0.000 0.998 211 G CA 0.382 45.472 45.100 -0.017 0.000 0.621 211 G HN 0.733 nan 8.290 nan 0.000 0.519 212 T N -0.189 114.421 114.554 0.092 0.000 2.889 212 T HA 0.496 4.846 4.350 0.000 0.000 0.291 212 T C 1.406 176.194 174.700 0.147 0.000 0.995 212 T CA 0.589 62.752 62.100 0.105 0.000 1.092 212 T CB 1.706 70.630 68.868 0.093 0.000 0.954 212 T HN 0.335 nan 8.240 nan 0.000 0.506 213 D N 2.475 122.915 120.400 0.067 0.000 2.133 213 D HA -0.269 4.371 4.640 0.000 0.000 0.195 213 D C 1.826 178.136 176.300 0.016 0.000 0.997 213 D CA 1.283 55.292 54.000 0.016 0.000 0.840 213 D CB -0.347 40.437 40.800 -0.028 0.000 0.947 213 D HN 0.692 nan 8.370 nan 0.000 0.452 214 R N -1.143 119.384 120.500 0.045 0.000 2.115 214 R HA -0.105 4.235 4.340 0.000 0.000 0.230 214 R C 2.166 178.488 176.300 0.036 0.000 1.111 214 R CA 1.210 57.326 56.100 0.027 0.000 0.976 214 R CB -0.471 29.860 30.300 0.051 0.000 0.870 214 R HN 0.366 nan 8.270 nan 0.000 0.445 215 W N 0.665 121.929 121.300 -0.060 0.000 2.407 215 W HA -0.034 4.626 4.660 0.000 0.000 0.305 215 W C 2.048 178.503 176.519 -0.106 0.000 1.196 215 W CA 1.713 59.017 57.345 -0.069 0.000 1.311 215 W CB -0.504 28.934 29.460 -0.037 0.000 1.135 215 W HN 0.147 nan 8.180 nan 0.000 0.514 216 A N 0.584 123.422 122.820 0.030 0.000 1.884 216 A HA -0.311 4.009 4.320 0.000 0.000 0.219 216 A C 2.133 179.477 177.584 -0.400 0.000 1.197 216 A CA 3.516 55.472 52.037 -0.135 0.000 0.637 216 A CB -1.752 17.266 19.000 0.031 0.000 0.827 216 A HN 0.661 nan 8.150 nan 0.000 0.450 217 V N -2.484 117.261 119.914 -0.282 0.000 2.490 217 V HA -0.055 4.065 4.120 0.000 0.000 0.250 217 V C 2.489 178.351 176.094 -0.386 0.000 1.061 217 V CA 2.000 64.121 62.300 -0.298 0.000 1.064 217 V CB -1.521 30.186 31.823 -0.193 0.000 0.670 217 V HN 0.606 nan 8.190 nan 0.000 0.461 218 A N -0.644 121.922 122.820 -0.424 0.000 2.015 218 A HA -0.092 4.228 4.320 0.000 0.000 0.219 218 A C 2.148 179.362 177.584 -0.618 0.000 1.163 218 A CA 1.470 53.248 52.037 -0.432 0.000 0.646 218 A CB -0.416 18.361 19.000 -0.372 0.000 0.806 218 A HN 0.581 nan 8.150 nan 0.000 0.448 219 Q N -1.622 117.604 119.800 -0.957 0.000 2.424 219 Q HA 0.172 4.512 4.340 0.000 0.000 0.204 219 Q C 1.153 176.372 176.000 -1.302 0.000 0.933 219 Q CA 0.836 55.873 55.803 -1.277 0.000 0.929 219 Q CB 0.262 27.838 28.738 -1.936 0.000 1.037 219 Q HN 0.990 nan 8.270 nan 0.000 0.511 220 G N 0.588 108.836 108.800 -0.921 0.000 2.134 220 G HA2 -0.197 3.763 3.960 0.000 0.000 0.209 220 G HA3 -0.197 3.763 3.960 0.000 0.000 0.209 220 G C -0.471 174.189 174.900 -0.400 0.000 0.993 220 G CA -0.349 44.410 45.100 -0.569 0.000 0.669 220 G HN 0.137 nan 8.290 nan 0.000 0.519 221 F N 0.153 119.895 119.950 -0.346 0.000 2.443 221 F HA 0.662 5.189 4.527 0.000 0.000 0.335 221 F C 0.764 176.316 175.800 -0.414 0.000 1.104 221 F CA -2.124 55.645 58.000 -0.385 0.000 1.013 221 F CB 1.596 40.406 39.000 -0.316 0.000 1.136 221 F HN -0.055 nan 8.300 nan 0.000 0.470 222 V N 2.355 122.086 119.914 -0.304 0.000 2.540 222 V HA 0.129 4.249 4.120 0.000 0.000 0.297 222 V C 0.391 176.191 176.094 -0.490 0.000 1.024 222 V CA 0.088 62.177 62.300 -0.352 0.000 1.105 222 V CB 0.884 32.541 31.823 -0.278 0.000 0.938 222 V HN 0.820 nan 8.190 nan 0.000 0.482 223 S N 4.761 120.226 115.700 -0.393 0.000 2.462 223 S HA 0.784 5.254 4.470 0.000 0.000 0.294 223 S C -0.284 174.038 174.600 -0.464 0.000 1.144 223 S CA -0.109 57.848 58.200 -0.406 0.000 1.088 223 S CB 1.253 64.322 63.200 -0.218 0.000 1.009 223 S HN 1.147 nan 8.310 nan 0.000 0.484 224 A N 4.149 126.635 122.820 -0.557 0.000 2.411 224 A HA 0.627 4.947 4.320 0.000 0.000 0.285 224 A C -0.370 177.122 177.584 -0.153 0.000 1.129 224 A CA -0.633 51.131 52.037 -0.455 0.000 0.736 224 A CB 1.135 19.677 19.000 -0.764 0.000 1.186 224 A HN 0.697 nan 8.150 nan 0.000 0.445 225 T N 6.051 120.574 114.554 -0.051 0.000 2.772 225 T HA 0.557 4.907 4.350 0.000 0.000 0.288 225 T C -2.679 172.078 174.700 0.095 0.000 0.994 225 T CA -1.083 61.049 62.100 0.053 0.000 0.951 225 T CB 1.295 70.154 68.868 -0.014 0.000 0.933 225 T HN 0.532 nan 8.240 nan 0.000 0.447 226 P HA 0.289 nan 4.420 nan 0.000 0.271 226 P C -0.909 176.402 177.300 0.018 0.000 1.216 226 P CA -0.372 62.805 63.100 0.129 0.000 0.776 226 P CB 0.865 32.634 31.700 0.114 0.000 0.881 227 L N 2.854 124.057 121.223 -0.034 0.000 2.333 227 L HA 0.613 4.953 4.340 0.000 0.000 0.269 227 L C 0.952 177.717 176.870 -0.174 0.000 1.010 227 L CA -1.094 53.673 54.840 -0.122 0.000 0.818 227 L CB 1.820 43.779 42.059 -0.166 0.000 1.306 227 L HN 0.356 nan 8.230 nan 0.000 0.430 228 R N 1.646 122.034 120.500 -0.187 0.000 2.604 228 R HA 0.571 4.911 4.340 0.000 0.000 0.287 228 R C -0.045 176.114 176.300 -0.235 0.000 0.970 228 R CA -0.869 55.116 56.100 -0.191 0.000 0.946 228 R CB 1.623 31.846 30.300 -0.127 0.000 1.127 228 R HN 0.551 nan 8.270 nan 0.000 0.473 229 L N -0.135 120.948 121.223 -0.234 0.000 2.102 229 L HA 0.045 4.385 4.340 0.000 0.000 0.202 229 L C 0.576 177.361 176.870 -0.142 0.000 1.076 229 L CA 0.658 55.371 54.840 -0.212 0.000 0.761 229 L CB -0.086 41.852 42.059 -0.201 0.000 0.921 229 L HN 0.715 nan 8.230 nan 0.000 0.444 230 D N 0.758 121.097 120.400 -0.101 0.000 2.342 230 D HA 0.073 4.713 4.640 0.000 0.000 0.260 230 D C 0.800 177.066 176.300 -0.058 0.000 1.278 230 D CA 0.279 54.243 54.000 -0.060 0.000 0.910 230 D CB 1.112 41.890 40.800 -0.036 0.000 1.079 230 D HN 0.035 nan 8.370 nan 0.000 0.496 231 L N 2.471 123.671 121.223 -0.040 0.000 2.610 231 L HA 0.028 4.369 4.340 0.000 0.000 0.232 231 L C 1.130 178.019 176.870 0.032 0.000 1.149 231 L CA 0.358 55.194 54.840 -0.006 0.000 0.872 231 L CB -0.306 41.785 42.059 0.054 0.000 0.992 231 L HN 0.234 nan 8.230 nan 0.000 0.447 232 T N 0.167 114.731 114.554 0.016 0.000 2.928 232 T HA -0.046 4.304 4.350 0.000 0.000 0.305 232 T C 0.233 174.944 174.700 0.019 0.000 1.035 232 T CA -0.036 62.077 62.100 0.021 0.000 1.145 232 T CB 0.685 69.560 68.868 0.011 0.000 0.963 232 T HN 0.013 nan 8.240 nan 0.000 0.545 233 D N 2.399 122.814 120.400 0.025 0.000 2.518 233 D HA 0.068 4.708 4.640 0.000 0.000 0.230 233 D C 1.154 177.463 176.300 0.015 0.000 1.138 233 D CA -0.431 53.583 54.000 0.023 0.000 0.964 233 D CB 0.388 41.207 40.800 0.031 0.000 1.011 233 D HN 0.512 nan 8.370 nan 0.000 0.517 234 E N 1.479 121.684 120.200 0.009 0.000 2.273 234 E HA -0.201 4.149 4.350 0.000 0.000 0.198 234 E C 1.431 178.035 176.600 0.007 0.000 1.002 234 E CA 1.287 57.691 56.400 0.007 0.000 0.828 234 E CB 0.290 29.992 29.700 0.003 0.000 0.747 234 E HN 0.677 nan 8.360 nan 0.000 0.491 235 T N -1.069 113.490 114.554 0.008 0.000 2.643 235 T HA -0.131 4.219 4.350 0.000 0.000 0.264 235 T C 1.642 176.347 174.700 0.008 0.000 1.045 235 T CA 0.795 62.899 62.100 0.007 0.000 1.155 235 T CB -0.318 68.554 68.868 0.008 0.000 0.863 235 T HN 0.075 nan 8.240 nan 0.000 0.420 236 R N 1.257 121.764 120.500 0.010 0.000 2.823 236 R HA 0.493 4.833 4.340 0.000 0.000 0.250 236 R C 0.118 176.424 176.300 0.009 0.000 1.332 236 R CA -0.151 55.955 56.100 0.010 0.000 1.259 236 R CB -0.492 29.815 30.300 0.012 0.000 1.225 236 R HN 0.470 nan 8.270 nan 0.000 0.545 237 L N 0.000 121.228 121.223 0.008 0.000 2.949 237 L HA 0.000 4.340 4.340 0.000 0.000 0.249 237 L CA 0.000 54.844 54.840 0.007 0.000 0.813 237 L CB 0.000 42.064 42.059 0.008 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502