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 2zw7_1_A DATA FIRST_RESID 9 DATA SEQUENCE TAHLRTARLE LTPLDPAADA RHLHHAYGDE EVXRWWTRPA CADPAETERY DATA SEQUENCE LTSCAAAPGA RLWTIRAPDG TVPGXAGLLG GTDVPGLTWL LRRDSWGHGY DATA SEQUENCE ATEAAAAVVG HALEDGGLDR VEAWIEAGNR RSLAVAARVG LTERARLAQH DATA SEQUENCE YPHRPGPHEX VVLGKARAEE PLTTLAVITE LPVRDVAATL RLVEAALGAR DATA SEQUENCE TAFAIGDPPE FAEAALTPWS AGPRFRLAAV PGPGPVEPVR LHLDAAGTAD DATA SEQUENCE SLHRRAVDAG ARVDGPPVRR PWGRSEFVIT LPEGHELTVS APV 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.778 174.700 0.130 0.000 1.109 9 T CA 0.000 62.137 62.100 0.062 0.000 1.349 9 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 10 A N 1.715 124.639 122.820 0.174 0.000 2.269 10 A HA 0.887 5.207 4.320 -0.001 0.000 0.327 10 A C -0.598 177.160 177.584 0.290 0.000 1.112 10 A CA -0.741 51.435 52.037 0.233 0.000 0.865 10 A CB 0.420 19.501 19.000 0.135 0.000 1.227 10 A HN 0.960 nan 8.150 nan 0.000 0.498 11 H N -0.837 118.281 119.070 0.079 0.000 2.496 11 H HA 0.644 5.200 4.556 -0.001 0.000 0.342 11 H C -0.981 174.283 175.328 -0.107 0.000 1.170 11 H CA -0.475 55.606 56.048 0.056 0.000 1.274 11 H CB 0.905 30.688 29.762 0.036 0.000 1.538 11 H HN 0.317 nan 8.280 nan 0.000 0.542 12 L N 1.727 122.870 121.223 -0.132 0.000 2.341 12 L HA 0.433 4.773 4.340 -0.001 0.000 0.278 12 L C -0.117 176.669 176.870 -0.140 0.000 1.005 12 L CA -0.672 54.015 54.840 -0.255 0.000 0.818 12 L CB 1.322 43.039 42.059 -0.570 0.000 1.259 12 L HN 0.540 nan 8.230 nan 0.000 0.418 13 R N 1.394 121.837 120.500 -0.095 0.000 2.387 13 R HA 0.778 5.117 4.340 -0.001 0.000 0.314 13 R C -0.438 175.823 176.300 -0.065 0.000 0.958 13 R CA -0.223 55.842 56.100 -0.059 0.000 0.846 13 R CB 1.382 31.662 30.300 -0.033 0.000 1.147 13 R HN 0.797 nan 8.270 nan 0.000 0.447 14 T N 0.847 115.368 114.554 -0.056 0.000 2.940 14 T HA 0.560 4.910 4.350 -0.001 0.000 0.288 14 T C 1.334 176.019 174.700 -0.025 0.000 1.045 14 T CA -0.313 61.759 62.100 -0.046 0.000 1.018 14 T CB 1.572 70.411 68.868 -0.048 0.000 1.151 14 T HN 0.554 nan 8.240 nan 0.000 0.529 15 A N 1.413 124.221 122.820 -0.020 0.000 1.935 15 A HA -0.233 4.087 4.320 -0.001 0.000 0.224 15 A C 2.159 179.741 177.584 -0.004 0.000 1.324 15 A CA 2.653 54.683 52.037 -0.012 0.000 0.686 15 A CB -0.884 18.110 19.000 -0.010 0.000 0.837 15 A HN 1.006 nan 8.150 nan 0.000 0.481 16 R N -2.280 118.225 120.500 0.009 0.000 2.549 16 R HA 0.544 4.884 4.340 -0.001 0.000 0.399 16 R C -0.460 175.851 176.300 0.018 0.000 0.964 16 R CA -0.209 55.902 56.100 0.019 0.000 1.173 16 R CB -0.216 30.108 30.300 0.040 0.000 1.535 16 R HN 0.422 nan 8.270 nan 0.000 0.551 17 L N 0.627 121.851 121.223 0.001 0.000 2.279 17 L HA 0.560 4.900 4.340 -0.001 0.000 0.262 17 L C -1.068 175.781 176.870 -0.035 0.000 1.019 17 L CA -1.186 53.640 54.840 -0.024 0.000 0.823 17 L CB 2.418 44.463 42.059 -0.024 0.000 1.358 17 L HN -0.027 nan 8.230 nan 0.000 0.432 18 E N 1.498 121.674 120.200 -0.041 0.000 2.255 18 E HA 0.411 4.761 4.350 -0.001 0.000 0.256 18 E C -1.592 175.000 176.600 -0.013 0.000 0.887 18 E CA -0.231 56.158 56.400 -0.018 0.000 0.782 18 E CB 1.183 30.885 29.700 0.003 0.000 1.214 18 E HN 0.357 nan 8.360 nan 0.000 0.417 19 L N 4.575 125.775 121.223 -0.038 0.000 2.262 19 L HA 0.463 4.802 4.340 -0.001 0.000 0.288 19 L C 0.057 176.961 176.870 0.057 0.000 1.035 19 L CA -0.681 54.141 54.840 -0.029 0.000 0.820 19 L CB 1.035 42.956 42.059 -0.231 0.000 1.204 19 L HN 0.587 nan 8.230 nan 0.000 0.424 20 T N 0.962 115.583 114.554 0.113 0.000 2.824 20 T HA 0.505 4.854 4.350 -0.001 0.000 0.280 20 T C -2.641 172.059 174.700 0.001 0.000 0.995 20 T CA -2.531 59.525 62.100 -0.072 0.000 1.009 20 T CB 1.727 70.606 68.868 0.018 0.000 0.955 20 T HN 0.149 nan 8.240 nan 0.000 0.452 21 P HA 0.057 nan 4.420 nan 0.000 0.261 21 P C 0.118 177.303 177.300 -0.191 0.000 1.173 21 P CA -0.375 62.527 63.100 -0.330 0.000 0.760 21 P CB 0.195 31.702 31.700 -0.322 0.000 0.783 22 L N 3.643 124.746 121.223 -0.200 0.000 2.514 22 L HA 0.057 4.397 4.340 -0.001 0.000 0.280 22 L C 0.447 177.262 176.870 -0.091 0.000 1.223 22 L CA 1.035 55.813 54.840 -0.103 0.000 0.864 22 L CB 0.096 42.091 42.059 -0.105 0.000 1.118 22 L HN 0.332 nan 8.230 nan 0.000 0.494 23 D N 6.187 126.560 120.400 -0.045 0.000 2.408 23 D HA 0.255 4.895 4.640 -0.001 0.000 0.261 23 D C -2.005 174.277 176.300 -0.029 0.000 1.190 23 D CA -1.599 52.381 54.000 -0.034 0.000 0.910 23 D CB 1.672 42.469 40.800 -0.006 0.000 1.097 23 D HN 0.299 nan 8.370 nan 0.000 0.522 24 P HA -0.253 nan 4.420 nan 0.000 0.218 24 P C 1.198 178.473 177.300 -0.042 0.000 1.165 24 P CA 1.878 64.939 63.100 -0.064 0.000 0.922 24 P CB 0.285 31.938 31.700 -0.079 0.000 0.794 25 A N -0.428 122.372 122.820 -0.034 0.000 1.851 25 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 25 A C 2.398 179.975 177.584 -0.011 0.000 1.195 25 A CA 2.752 54.773 52.037 -0.026 0.000 0.622 25 A CB -1.663 17.325 19.000 -0.021 0.000 0.831 25 A HN 0.232 nan 8.150 nan 0.000 0.444 26 A N -0.174 122.650 122.820 0.007 0.000 1.873 26 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 26 A C 1.746 179.377 177.584 0.078 0.000 1.186 26 A CA 1.808 53.868 52.037 0.037 0.000 0.616 26 A CB -0.544 18.486 19.000 0.049 0.000 0.823 26 A HN 0.498 nan 8.150 nan 0.000 0.442 27 D N 0.140 120.588 120.400 0.081 0.000 2.234 27 D HA 0.087 4.726 4.640 -0.001 0.000 0.205 27 D C 2.154 178.521 176.300 0.111 0.000 0.962 27 D CA 1.056 55.142 54.000 0.143 0.000 0.855 27 D CB -0.580 40.279 40.800 0.098 0.000 0.951 27 D HN 0.392 nan 8.370 nan 0.000 0.500 28 A N 2.187 125.025 122.820 0.029 0.000 1.900 28 A HA -0.357 3.963 4.320 -0.001 0.000 0.225 28 A C 2.186 179.795 177.584 0.042 0.000 1.414 28 A CA 2.544 54.582 52.037 0.002 0.000 0.702 28 A CB -0.929 18.044 19.000 -0.045 0.000 0.845 28 A HN 0.198 nan 8.150 nan 0.000 0.478 29 R N -1.202 119.287 120.500 -0.019 0.000 2.096 29 R HA -0.234 4.105 4.340 -0.001 0.000 0.240 29 R C 2.101 178.460 176.300 0.099 0.000 1.139 29 R CA 2.395 58.474 56.100 -0.035 0.000 0.952 29 R CB -0.575 29.626 30.300 -0.165 0.000 0.854 29 R HN 0.825 nan 8.270 nan 0.000 0.436 30 H N -0.021 119.158 119.070 0.181 0.000 2.293 30 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 30 H C 2.087 177.584 175.328 0.283 0.000 1.082 30 H CA 1.780 57.955 56.048 0.212 0.000 1.308 30 H CB -0.065 29.752 29.762 0.091 0.000 1.375 30 H HN 0.153 nan 8.280 nan 0.000 0.495 31 L N -0.074 121.361 121.223 0.354 0.000 2.362 31 L HA -0.142 4.198 4.340 -0.001 0.000 0.219 31 L C 1.968 179.078 176.870 0.401 0.000 1.134 31 L CA 0.710 55.759 54.840 0.349 0.000 0.807 31 L CB -0.260 41.981 42.059 0.305 0.000 0.927 31 L HN 0.402 nan 8.230 nan 0.000 0.447 32 H N -0.825 118.365 119.070 0.200 0.000 2.546 32 H HA -0.119 4.437 4.556 -0.000 0.000 0.277 32 H C 1.888 177.234 175.328 0.029 0.000 1.004 32 H CA 1.205 57.311 56.048 0.097 0.000 1.231 32 H CB -0.012 29.730 29.762 -0.034 0.000 1.382 32 H HN 0.331 nan 8.280 nan 0.000 0.580 33 H N -1.458 117.633 119.070 0.034 0.000 2.524 33 H HA 0.180 4.735 4.556 -0.001 0.000 0.282 33 H C 1.875 177.141 175.328 -0.105 0.000 1.016 33 H CA 0.999 57.018 56.048 -0.049 0.000 1.270 33 H CB 0.403 30.174 29.762 0.015 0.000 1.394 33 H HN 0.498 nan 8.280 nan 0.000 0.568 34 A N -0.612 122.216 122.820 0.014 0.000 1.944 34 A HA 0.027 4.347 4.320 -0.001 0.000 0.209 34 A C 1.439 178.874 177.584 -0.249 0.000 1.328 34 A CA 0.074 52.034 52.037 -0.128 0.000 0.693 34 A CB -0.625 18.256 19.000 -0.198 0.000 0.994 34 A HN 0.310 nan 8.150 nan 0.000 0.485 35 Y N 0.774 120.962 120.300 -0.186 0.000 2.403 35 Y HA -0.049 4.500 4.550 -0.000 0.000 0.291 35 Y C 2.443 178.175 175.900 -0.280 0.000 1.143 35 Y CA 1.061 59.032 58.100 -0.215 0.000 1.257 35 Y CB -0.183 38.225 38.460 -0.087 0.000 0.984 35 Y HN 0.380 nan 8.280 nan 0.000 0.550 36 G N -1.443 107.118 108.800 -0.398 0.000 3.042 36 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.212 36 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.212 36 G C -0.299 174.429 174.900 -0.287 0.000 1.166 36 G CA -0.052 44.701 45.100 -0.579 0.000 0.767 36 G HN 0.094 nan 8.290 nan 0.000 0.546 37 D N 0.201 120.475 120.400 -0.210 0.000 2.280 37 D HA 0.201 4.841 4.640 -0.001 0.000 0.243 37 D C 1.008 177.264 176.300 -0.073 0.000 1.129 37 D CA -0.391 53.531 54.000 -0.130 0.000 0.848 37 D CB 1.441 42.168 40.800 -0.123 0.000 1.107 37 D HN 0.154 nan 8.370 nan 0.000 0.471 38 E N 2.359 122.528 120.200 -0.051 0.000 2.152 38 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 38 E C 1.202 177.818 176.600 0.027 0.000 0.983 38 E CA 0.494 56.883 56.400 -0.018 0.000 0.818 38 E CB 0.377 30.066 29.700 -0.019 0.000 0.758 38 E HN 0.553 nan 8.360 nan 0.000 0.467 39 E N 0.345 120.557 120.200 0.020 0.000 2.058 39 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 39 E C 0.885 177.623 176.600 0.230 0.000 0.997 39 E CA 0.747 57.194 56.400 0.077 0.000 0.801 39 E CB 0.116 29.793 29.700 -0.038 0.000 0.746 39 E HN 0.028 nan 8.360 nan 0.000 0.450 43 W N 1.205 122.615 121.300 0.184 0.000 3.316 43 W HA 0.315 4.975 4.660 -0.001 0.000 0.327 43 W C 0.753 177.372 176.519 0.167 0.000 1.232 43 W CA -0.469 56.968 57.345 0.154 0.000 1.805 43 W CB 0.353 29.901 29.460 0.147 0.000 1.090 43 W HN 0.056 nan 8.180 nan 0.000 0.654 44 W N 1.384 122.756 121.300 0.121 0.000 2.225 44 W HA 0.100 4.760 4.660 -0.001 0.000 0.377 44 W C 1.610 178.002 176.519 -0.212 0.000 1.418 44 W CA 0.345 57.686 57.345 -0.007 0.000 1.562 44 W CB 1.218 30.658 29.460 -0.034 0.000 1.297 44 W HN -0.243 nan 8.180 nan 0.000 0.686 45 T N -0.731 113.394 114.554 -0.714 0.000 3.113 45 T HA 0.086 4.436 4.350 -0.001 0.000 0.256 45 T C 0.217 174.728 174.700 -0.315 0.000 1.131 45 T CA 0.221 61.833 62.100 -0.814 0.000 1.074 45 T CB 0.018 68.554 68.868 -0.554 0.000 0.944 45 T HN 0.455 nan 8.240 nan 0.000 0.516 46 R N -0.799 119.617 120.500 -0.140 0.000 2.680 46 R HA 0.683 5.023 4.340 -0.001 0.000 0.269 46 R C -3.545 172.453 176.300 -0.503 0.000 1.026 46 R CA -2.131 53.776 56.100 -0.322 0.000 0.889 46 R CB -0.233 29.924 30.300 -0.238 0.000 1.241 46 R HN -0.134 nan 8.270 nan 0.000 0.463 47 P HA 0.044 nan 4.420 nan 0.000 0.267 47 P C -0.372 176.798 177.300 -0.218 0.000 1.200 47 P CA -0.072 62.775 63.100 -0.422 0.000 0.772 47 P CB 0.473 32.007 31.700 -0.278 0.000 0.855 48 A N 2.335 125.071 122.820 -0.140 0.000 2.587 48 A HA -0.016 4.304 4.320 -0.001 0.000 0.235 48 A C 0.543 178.093 177.584 -0.056 0.000 1.044 48 A CA 0.020 52.004 52.037 -0.089 0.000 0.754 48 A CB -0.597 18.355 19.000 -0.081 0.000 0.968 48 A HN 0.647 nan 8.150 nan 0.000 0.509 49 C N 2.141 121.442 119.300 0.002 0.000 2.676 49 C HA 0.342 4.802 4.460 -0.001 0.000 0.416 49 C C 2.109 177.180 174.990 0.134 0.000 1.299 49 C CA 0.352 59.408 59.018 0.064 0.000 2.048 49 C CB 0.101 27.931 27.740 0.150 0.000 2.713 49 C HN 1.002 nan 8.230 nan 0.000 0.624 50 A N 2.084 124.950 122.820 0.076 0.000 1.930 50 A HA 0.035 4.355 4.320 -0.001 0.000 0.217 50 A C 0.493 178.134 177.584 0.095 0.000 1.175 50 A CA 1.881 53.957 52.037 0.065 0.000 0.627 50 A CB -0.258 18.750 19.000 0.013 0.000 0.815 50 A HN 1.003 nan 8.150 nan 0.000 0.443 51 D N -4.847 115.560 120.400 0.012 0.000 2.622 51 D HA 0.353 4.992 4.640 -0.001 0.000 0.255 51 D C -2.620 173.287 176.300 -0.654 0.000 1.246 51 D CA -1.426 52.394 54.000 -0.299 0.000 0.795 51 D CB 0.451 41.143 40.800 -0.180 0.000 1.369 51 D HN -0.158 nan 8.370 nan 0.000 0.425 52 P HA -0.230 nan 4.420 nan 0.000 0.218 52 P C 1.173 178.308 177.300 -0.275 0.000 1.146 52 P CA 2.056 64.781 63.100 -0.625 0.000 0.813 52 P CB -0.045 31.407 31.700 -0.414 0.000 0.778 53 A N 0.613 123.300 122.820 -0.222 0.000 1.845 53 A HA -0.234 4.086 4.320 -0.001 0.000 0.215 53 A C 2.449 179.979 177.584 -0.090 0.000 1.195 53 A CA 2.021 53.984 52.037 -0.124 0.000 0.616 53 A CB -1.534 17.407 19.000 -0.099 0.000 0.832 53 A HN 0.209 nan 8.150 nan 0.000 0.443 54 E N -0.871 119.280 120.200 -0.082 0.000 2.085 54 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 54 E C 2.011 178.614 176.600 0.006 0.000 0.994 54 E CA 1.815 58.199 56.400 -0.026 0.000 0.801 54 E CB -0.208 29.485 29.700 -0.012 0.000 0.743 54 E HN 0.582 nan 8.360 nan 0.000 0.453 55 T N 0.461 115.014 114.554 -0.002 0.000 2.720 55 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 55 T C 1.711 176.369 174.700 -0.070 0.000 1.037 55 T CA 1.587 63.689 62.100 0.003 0.000 1.144 55 T CB -0.287 68.639 68.868 0.095 0.000 0.864 55 T HN 0.343 nan 8.240 nan 0.000 0.444 56 E N 0.838 120.995 120.200 -0.072 0.000 2.110 56 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 56 E C 2.442 179.007 176.600 -0.059 0.000 0.988 56 E CA 0.843 57.196 56.400 -0.078 0.000 0.804 56 E CB 0.032 29.690 29.700 -0.070 0.000 0.745 56 E HN 0.369 nan 8.360 nan 0.000 0.458 57 R N -0.661 119.825 120.500 -0.024 0.000 2.070 57 R HA -0.177 4.163 4.340 -0.001 0.000 0.233 57 R C 2.393 178.714 176.300 0.035 0.000 1.137 57 R CA 1.651 57.753 56.100 0.003 0.000 0.945 57 R CB -0.607 29.705 30.300 0.020 0.000 0.845 57 R HN 0.286 nan 8.270 nan 0.000 0.430 58 Y N 1.808 122.055 120.300 -0.089 0.000 2.030 58 Y HA -0.258 4.292 4.550 -0.001 0.000 0.274 58 Y C 2.071 177.902 175.900 -0.115 0.000 1.153 58 Y CA 1.502 59.548 58.100 -0.089 0.000 1.115 58 Y CB -0.796 37.593 38.460 -0.117 0.000 0.969 58 Y HN -0.018 nan 8.280 nan 0.000 0.488 59 L N -0.717 120.293 121.223 -0.356 0.000 2.021 59 L HA -0.374 3.966 4.340 -0.001 0.000 0.215 59 L C 2.286 178.993 176.870 -0.272 0.000 1.074 59 L CA 2.315 56.904 54.840 -0.418 0.000 0.760 59 L CB -1.201 40.669 42.059 -0.316 0.000 0.889 59 L HN 0.304 nan 8.230 nan 0.000 0.433 60 T N -1.319 113.133 114.554 -0.171 0.000 2.699 60 T HA -0.240 4.109 4.350 -0.001 0.000 0.268 60 T C 2.109 176.739 174.700 -0.117 0.000 1.036 60 T CA 1.783 63.813 62.100 -0.118 0.000 1.147 60 T CB -0.227 68.596 68.868 -0.074 0.000 0.862 60 T HN 0.359 nan 8.240 nan 0.000 0.446 61 S N 0.116 115.747 115.700 -0.115 0.000 2.348 61 S HA -0.160 4.310 4.470 -0.001 0.000 0.221 61 S C 2.401 176.926 174.600 -0.126 0.000 1.033 61 S CA 1.600 59.750 58.200 -0.082 0.000 1.010 61 S CB -0.886 62.308 63.200 -0.010 0.000 0.891 61 S HN 0.708 nan 8.310 nan 0.000 0.442 62 C N 1.997 121.149 119.300 -0.247 0.000 2.413 62 C HA 0.068 4.528 4.460 -0.001 0.000 0.276 62 C C 3.082 177.983 174.990 -0.148 0.000 1.248 62 C CA 0.499 59.388 59.018 -0.216 0.000 1.742 62 C CB -1.915 25.623 27.740 -0.336 0.000 2.017 62 C HN 0.719 nan 8.230 nan 0.000 0.481 63 A N 0.641 123.365 122.820 -0.161 0.000 2.019 63 A HA 0.137 4.457 4.320 -0.001 0.000 0.219 63 A C 2.343 179.863 177.584 -0.107 0.000 1.164 63 A CA 1.882 53.837 52.037 -0.137 0.000 0.644 63 A CB -0.676 18.240 19.000 -0.139 0.000 0.805 63 A HN 0.606 nan 8.150 nan 0.000 0.449 64 A N -0.002 122.765 122.820 -0.088 0.000 1.968 64 A HA 0.445 4.765 4.320 -0.001 0.000 0.217 64 A C 1.575 179.127 177.584 -0.053 0.000 1.169 64 A CA 0.831 52.830 52.037 -0.063 0.000 0.638 64 A CB -1.129 17.843 19.000 -0.048 0.000 0.812 64 A HN 1.379 nan 8.150 nan 0.000 0.446 65 A N 0.851 123.637 122.820 -0.056 0.000 2.615 65 A HA 0.285 4.605 4.320 -0.001 0.000 0.240 65 A C -2.242 175.317 177.584 -0.042 0.000 1.003 65 A CA -0.300 51.711 52.037 -0.043 0.000 0.778 65 A CB -0.689 18.281 19.000 -0.049 0.000 0.907 65 A HN 0.290 nan 8.150 nan 0.000 0.507 66 P HA 0.293 nan 4.420 nan 0.000 0.265 66 P C 1.042 178.325 177.300 -0.029 0.000 1.222 66 P CA 1.625 64.709 63.100 -0.025 0.000 0.767 66 P CB 0.484 32.174 31.700 -0.016 0.000 0.801 67 G N 2.530 111.311 108.800 -0.032 0.000 2.195 67 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.246 67 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.246 67 G C 0.541 175.414 174.900 -0.044 0.000 0.984 67 G CA -0.052 45.030 45.100 -0.029 0.000 0.633 67 G HN 0.815 nan 8.290 nan 0.000 0.525 68 A N -0.057 122.726 122.820 -0.062 0.000 2.521 68 A HA 0.617 4.937 4.320 -0.001 0.000 0.237 68 A C 1.014 178.518 177.584 -0.134 0.000 1.087 68 A CA 1.690 53.675 52.037 -0.087 0.000 0.777 68 A CB 0.147 19.089 19.000 -0.097 0.000 1.035 68 A HN 1.807 nan 8.150 nan 0.000 0.510 69 R N 0.553 120.931 120.500 -0.202 0.000 2.980 69 R HA 0.299 4.639 4.340 -0.001 0.000 0.211 69 R C -2.184 173.721 176.300 -0.657 0.000 1.542 69 R CA -0.234 55.619 56.100 -0.412 0.000 0.924 69 R CB -0.629 29.518 30.300 -0.255 0.000 1.492 69 R HN 0.634 nan 8.270 nan 0.000 0.436 70 L N 1.741 122.607 121.223 -0.594 0.000 2.334 70 L HA 0.761 5.101 4.340 -0.001 0.000 0.273 70 L C -0.198 176.379 176.870 -0.489 0.000 1.013 70 L CA -0.776 53.836 54.840 -0.379 0.000 0.816 70 L CB 1.492 43.495 42.059 -0.093 0.000 1.278 70 L HN 0.178 nan 8.230 nan 0.000 0.431 71 W N 0.186 121.495 121.300 0.015 0.000 2.761 71 W HA 0.448 5.108 4.660 -0.000 0.000 0.340 71 W C -0.625 175.894 176.519 0.001 0.000 1.072 71 W CA -0.589 56.741 57.345 -0.025 0.000 1.215 71 W CB 2.405 31.837 29.460 -0.046 0.000 1.420 71 W HN 0.344 nan 8.180 nan 0.000 0.519 72 T N 3.406 118.080 114.554 0.200 0.000 2.806 72 T HA 0.393 4.743 4.350 -0.001 0.000 0.290 72 T C 0.155 174.909 174.700 0.089 0.000 0.966 72 T CA -0.362 61.811 62.100 0.122 0.000 1.060 72 T CB 0.778 69.687 68.868 0.069 0.000 0.927 72 T HN 0.083 nan 8.240 nan 0.000 0.485 73 I N 4.134 124.732 120.570 0.047 0.000 2.371 73 I HA 0.295 4.465 4.170 -0.001 0.000 0.290 73 I C 0.725 176.784 176.117 -0.097 0.000 1.028 73 I CA -0.222 61.062 61.300 -0.027 0.000 1.345 73 I CB 0.488 38.453 38.000 -0.057 0.000 1.407 73 I HN 0.325 nan 8.210 nan 0.000 0.501 74 R N 5.724 126.161 120.500 -0.105 0.000 2.409 74 R HA 0.670 5.010 4.340 -0.001 0.000 0.313 74 R C -0.533 175.676 176.300 -0.153 0.000 0.953 74 R CA -0.732 55.288 56.100 -0.133 0.000 0.849 74 R CB 1.862 32.112 30.300 -0.084 0.000 1.171 74 R HN 0.692 nan 8.270 nan 0.000 0.458 75 A N 4.232 126.930 122.820 -0.202 0.000 2.313 75 A HA 0.361 4.681 4.320 -0.001 0.000 0.261 75 A C -1.563 175.964 177.584 -0.095 0.000 1.090 75 A CA -1.343 50.585 52.037 -0.182 0.000 0.807 75 A CB 0.154 19.015 19.000 -0.231 0.000 1.055 75 A HN 0.443 nan 8.150 nan 0.000 0.492 76 P HA -0.123 nan 4.420 nan 0.000 0.215 76 P C 0.054 177.332 177.300 -0.036 0.000 1.153 76 P CA 1.390 64.470 63.100 -0.033 0.000 0.853 76 P CB -0.097 31.595 31.700 -0.014 0.000 0.788 77 D N -0.995 119.382 120.400 -0.039 0.000 3.008 77 D HA 0.121 4.761 4.640 -0.001 0.000 0.242 77 D C 1.496 177.766 176.300 -0.050 0.000 1.222 77 D CA 0.419 54.397 54.000 -0.037 0.000 0.883 77 D CB -0.982 39.799 40.800 -0.031 0.000 1.110 77 D HN 0.216 nan 8.370 nan 0.000 0.455 78 G N 1.420 110.186 108.800 -0.057 0.000 3.246 78 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.227 78 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.227 78 G C 0.817 175.643 174.900 -0.123 0.000 1.291 78 G CA 0.936 45.993 45.100 -0.072 0.000 0.900 78 G HN 0.587 nan 8.290 nan 0.000 0.538 79 T N 0.118 114.599 114.554 -0.121 0.000 2.836 79 T HA 0.302 4.651 4.350 -0.001 0.000 0.343 79 T C 0.233 174.800 174.700 -0.222 0.000 1.081 79 T CA 0.480 62.484 62.100 -0.161 0.000 1.126 79 T CB 1.736 70.530 68.868 -0.123 0.000 1.060 79 T HN 0.998 nan 8.240 nan 0.000 0.536 80 V N 4.553 124.328 119.914 -0.232 0.000 2.325 80 V HA 0.255 4.375 4.120 -0.001 0.000 0.280 80 V C -1.532 174.489 176.094 -0.123 0.000 1.016 80 V CA -1.381 60.799 62.300 -0.200 0.000 0.818 80 V CB 1.414 33.108 31.823 -0.215 0.000 1.019 80 V HN 0.770 nan 8.190 nan 0.000 0.434 81 P HA 0.222 nan 4.420 nan 0.000 0.236 81 P C 0.671 177.984 177.300 0.021 0.000 1.177 81 P CA 0.937 63.982 63.100 -0.092 0.000 0.773 81 P CB 0.597 32.120 31.700 -0.294 0.000 0.878 85 G N -1.093 108.006 108.800 0.499 0.000 2.345 85 G HA2 0.557 4.517 3.960 -0.001 0.000 0.285 85 G HA3 0.557 4.517 3.960 -0.001 0.000 0.285 85 G C -1.816 173.305 174.900 0.369 0.000 1.297 85 G CA -0.449 44.999 45.100 0.581 0.000 0.875 85 G HN 1.207 nan 8.290 nan 0.000 0.506 86 L N 0.774 122.166 121.223 0.281 0.000 2.307 86 L HA 0.558 4.897 4.340 -0.001 0.000 0.282 86 L C 0.616 177.511 176.870 0.042 0.000 1.051 86 L CA -0.740 54.191 54.840 0.151 0.000 0.804 86 L CB 1.428 43.583 42.059 0.161 0.000 1.197 86 L HN 0.400 nan 8.230 nan 0.000 0.431 87 L N 1.774 122.996 121.223 -0.002 0.000 2.436 87 L HA 0.403 4.743 4.340 -0.001 0.000 0.265 87 L C 0.761 177.599 176.870 -0.054 0.000 1.168 87 L CA -0.167 54.646 54.840 -0.046 0.000 0.815 87 L CB 0.903 42.897 42.059 -0.108 0.000 1.109 87 L HN 0.676 nan 8.230 nan 0.000 0.462 88 G N -0.689 108.077 108.800 -0.057 0.000 2.410 88 G HA2 0.471 4.430 3.960 -0.001 0.000 0.330 88 G HA3 0.471 4.430 3.960 -0.001 0.000 0.330 88 G C 0.517 175.388 174.900 -0.048 0.000 1.142 88 G CA 0.064 45.133 45.100 -0.051 0.000 0.902 88 G HN 0.959 nan 8.290 nan 0.000 0.491 89 G N 0.054 108.832 108.800 -0.037 0.000 2.176 89 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.252 89 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.252 89 G C 0.505 175.383 174.900 -0.036 0.000 1.024 89 G CA 1.040 46.123 45.100 -0.028 0.000 0.755 89 G HN 1.861 nan 8.290 nan 0.000 0.507 90 T N -2.588 111.933 114.554 -0.055 0.000 2.821 90 T HA 0.533 4.882 4.350 -0.001 0.000 0.307 90 T C 0.924 175.600 174.700 -0.040 0.000 1.034 90 T CA 0.355 62.410 62.100 -0.075 0.000 0.953 90 T CB 1.831 70.601 68.868 -0.163 0.000 0.968 90 T HN 0.007 nan 8.240 nan 0.000 0.462 91 D N 2.808 123.203 120.400 -0.009 0.000 2.263 91 D HA -0.163 4.477 4.640 -0.001 0.000 0.193 91 D C 0.365 176.672 176.300 0.012 0.000 1.013 91 D CA 1.222 55.227 54.000 0.009 0.000 0.892 91 D CB 0.103 40.919 40.800 0.027 0.000 0.909 91 D HN 0.484 nan 8.370 nan 0.000 0.449 92 V N 2.129 122.051 119.914 0.012 0.000 2.334 92 V HA 0.220 4.339 4.120 -0.001 0.000 0.281 92 V C -2.181 173.904 176.094 -0.014 0.000 1.016 92 V CA -1.615 60.698 62.300 0.023 0.000 0.832 92 V CB 1.692 33.559 31.823 0.074 0.000 0.999 92 V HN 0.001 nan 8.190 nan 0.000 0.439 93 P HA -0.079 nan 4.420 nan 0.000 0.252 93 P C 0.257 177.536 177.300 -0.035 0.000 1.126 93 P CA 0.803 63.897 63.100 -0.010 0.000 0.777 93 P CB 0.101 31.812 31.700 0.018 0.000 0.711 94 G N 3.279 112.026 108.800 -0.089 0.000 2.400 94 G HA2 0.609 4.569 3.960 -0.001 0.000 0.333 94 G HA3 0.609 4.569 3.960 -0.001 0.000 0.333 94 G C -0.721 174.135 174.900 -0.074 0.000 1.143 94 G CA -0.734 44.271 45.100 -0.158 0.000 0.914 94 G HN 0.350 nan 8.290 nan 0.000 0.480 95 L N 0.340 121.523 121.223 -0.068 0.000 2.352 95 L HA 0.778 5.118 4.340 -0.001 0.000 0.269 95 L C 0.444 177.243 176.870 -0.117 0.000 1.034 95 L CA -0.692 54.164 54.840 0.027 0.000 0.806 95 L CB 2.291 44.451 42.059 0.169 0.000 1.244 95 L HN 0.547 nan 8.230 nan 0.000 0.447 96 T N 0.441 115.012 114.554 0.030 0.000 2.889 96 T HA 0.672 5.022 4.350 -0.001 0.000 0.315 96 T C -2.265 172.625 174.700 0.317 0.000 1.291 96 T CA -0.367 61.715 62.100 -0.029 0.000 1.028 96 T CB 1.287 70.219 68.868 0.106 0.000 1.235 96 T HN 0.645 nan 8.240 nan 0.000 0.491 97 W N 3.993 125.503 121.300 0.349 0.000 3.173 97 W HA 0.699 5.358 4.660 -0.001 0.000 0.313 97 W C -2.606 174.108 176.519 0.326 0.000 1.228 97 W CA -1.383 56.134 57.345 0.287 0.000 1.185 97 W CB 0.013 29.576 29.460 0.172 0.000 1.390 97 W HN 0.742 nan 8.180 nan 0.000 0.568 98 L N 0.350 121.861 121.223 0.480 0.000 2.731 98 L HA 0.828 5.168 4.340 -0.001 0.000 0.256 98 L C -1.976 175.008 176.870 0.190 0.000 0.947 98 L CA -1.129 53.875 54.840 0.273 0.000 0.914 98 L CB 1.619 43.573 42.059 -0.175 0.000 1.470 98 L HN 0.693 nan 8.230 nan 0.000 0.421 99 L N 1.643 123.035 121.223 0.281 0.000 2.354 99 L HA 0.689 5.028 4.340 -0.001 0.000 0.264 99 L C -0.287 176.782 176.870 0.333 0.000 1.008 99 L CA -0.994 54.033 54.840 0.313 0.000 0.819 99 L CB 2.288 44.605 42.059 0.430 0.000 1.339 99 L HN 0.785 nan 8.230 nan 0.000 0.420 100 R N 0.276 120.870 120.500 0.156 0.000 2.582 100 R HA 0.324 4.663 4.340 -0.001 0.000 0.271 100 R C 0.623 176.786 176.300 -0.228 0.000 1.078 100 R CA -0.816 55.284 56.100 -0.000 0.000 1.127 100 R CB 0.714 31.027 30.300 0.021 0.000 1.038 100 R HN 0.453 nan 8.270 nan 0.000 0.500 101 R N 1.914 122.089 120.500 -0.543 0.000 2.136 101 R HA -0.212 4.128 4.340 -0.001 0.000 0.242 101 R C 1.115 177.089 176.300 -0.543 0.000 1.131 101 R CA 2.511 58.003 56.100 -1.014 0.000 0.937 101 R CB -1.155 28.753 30.300 -0.654 0.000 0.863 101 R HN 0.883 nan 8.270 nan 0.000 0.435 102 D N -0.778 119.489 120.400 -0.221 0.000 2.357 102 D HA -0.103 4.537 4.640 -0.001 0.000 0.216 102 D C 0.997 177.368 176.300 0.119 0.000 0.973 102 D CA 1.380 55.356 54.000 -0.040 0.000 0.912 102 D CB -0.044 40.751 40.800 -0.008 0.000 0.900 102 D HN 0.204 nan 8.370 nan 0.000 0.501 103 S N -1.056 114.748 115.700 0.173 0.000 2.559 103 S HA 0.081 4.551 4.470 -0.001 0.000 0.226 103 S C -0.059 174.796 174.600 0.425 0.000 1.000 103 S CA -0.669 57.802 58.200 0.452 0.000 0.948 103 S CB 0.110 63.588 63.200 0.462 0.000 0.870 103 S HN 0.187 nan 8.310 nan 0.000 0.497 104 W N 2.081 123.380 121.300 -0.003 0.000 2.210 104 W HA 0.472 5.132 4.660 -0.001 0.000 0.330 104 W C 1.322 177.639 176.519 -0.337 0.000 1.334 104 W CA 0.502 57.786 57.345 -0.102 0.000 1.227 104 W CB -0.668 28.757 29.460 -0.059 0.000 1.178 104 W HN 0.387 nan 8.180 nan 0.000 0.560 105 G N 2.059 110.772 108.800 -0.146 0.000 2.204 105 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.244 105 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.244 105 G C 0.067 174.637 174.900 -0.550 0.000 1.062 105 G CA 0.184 45.092 45.100 -0.320 0.000 0.798 105 G HN 0.821 nan 8.290 nan 0.000 0.496 106 H N -1.402 117.500 119.070 -0.279 0.000 3.052 106 H HA 0.410 4.965 4.556 -0.001 0.000 0.257 106 H C 1.843 176.820 175.328 -0.586 0.000 1.193 106 H CA 0.089 55.799 56.048 -0.564 0.000 1.072 106 H CB 0.998 30.093 29.762 -1.112 0.000 1.685 106 H HN 1.191 nan 8.280 nan 0.000 0.630 107 G N 0.726 109.372 108.800 -0.256 0.000 2.168 107 G HA2 -0.419 3.541 3.960 -0.001 0.000 0.257 107 G HA3 -0.419 3.541 3.960 -0.001 0.000 0.257 107 G C 0.423 175.268 174.900 -0.092 0.000 0.997 107 G CA 0.902 45.901 45.100 -0.169 0.000 0.708 107 G HN 0.356 nan 8.290 nan 0.000 0.520 108 Y N 0.219 120.515 120.300 -0.007 0.000 2.060 108 Y HA 0.121 4.670 4.550 -0.000 0.000 0.276 108 Y C 3.197 179.041 175.900 -0.093 0.000 1.127 108 Y CA 1.723 59.813 58.100 -0.017 0.000 1.104 108 Y CB -1.347 37.139 38.460 0.044 0.000 0.983 108 Y HN 0.361 nan 8.280 nan 0.000 0.483 109 A N -0.338 122.509 122.820 0.044 0.000 1.903 109 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 109 A C 2.331 179.718 177.584 -0.329 0.000 1.191 109 A CA 2.797 54.709 52.037 -0.208 0.000 0.638 109 A CB -1.414 17.366 19.000 -0.368 0.000 0.823 109 A HN 0.506 nan 8.150 nan 0.000 0.451 110 T N -0.846 113.547 114.554 -0.269 0.000 2.788 110 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 110 T C 1.847 176.447 174.700 -0.167 0.000 1.044 110 T CA 1.570 63.517 62.100 -0.255 0.000 1.139 110 T CB -0.203 68.552 68.868 -0.189 0.000 0.867 110 T HN 0.701 nan 8.240 nan 0.000 0.454 111 E N 0.622 120.767 120.200 -0.091 0.000 2.047 111 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 111 E C 2.396 178.954 176.600 -0.069 0.000 0.987 111 E CA 0.968 57.337 56.400 -0.051 0.000 0.799 111 E CB -0.165 29.546 29.700 0.018 0.000 0.752 111 E HN 0.473 nan 8.360 nan 0.000 0.449 112 A N 1.044 123.825 122.820 -0.065 0.000 1.873 112 A HA -0.038 4.281 4.320 -0.001 0.000 0.215 112 A C 2.376 179.906 177.584 -0.090 0.000 1.186 112 A CA 1.595 53.589 52.037 -0.072 0.000 0.616 112 A CB -0.773 18.214 19.000 -0.021 0.000 0.823 112 A HN 0.386 nan 8.150 nan 0.000 0.442 113 A N 0.094 122.822 122.820 -0.153 0.000 1.883 113 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 113 A C 2.520 180.053 177.584 -0.085 0.000 1.186 113 A CA 2.367 54.308 52.037 -0.159 0.000 0.624 113 A CB -1.132 17.551 19.000 -0.527 0.000 0.822 113 A HN 1.126 nan 8.150 nan 0.000 0.444 114 A N -0.344 122.409 122.820 -0.112 0.000 1.940 114 A HA 0.137 4.456 4.320 -0.001 0.000 0.219 114 A C 2.482 180.031 177.584 -0.059 0.000 1.176 114 A CA 2.206 54.201 52.037 -0.071 0.000 0.631 114 A CB -0.961 17.994 19.000 -0.075 0.000 0.814 114 A HN 1.052 nan 8.150 nan 0.000 0.446 115 A N -0.514 122.252 122.820 -0.090 0.000 1.841 115 A HA 0.003 4.323 4.320 -0.001 0.000 0.214 115 A C 2.212 179.715 177.584 -0.136 0.000 1.195 115 A CA 1.749 53.709 52.037 -0.128 0.000 0.611 115 A CB -1.131 17.752 19.000 -0.196 0.000 0.835 115 A HN 0.423 nan 8.150 nan 0.000 0.443 116 V N -0.155 119.668 119.914 -0.152 0.000 2.324 116 V HA -0.278 3.842 4.120 -0.001 0.000 0.250 116 V C 2.589 178.720 176.094 0.061 0.000 1.060 116 V CA 2.174 64.422 62.300 -0.086 0.000 1.042 116 V CB -0.913 30.974 31.823 0.107 0.000 0.650 116 V HN 0.375 nan 8.190 nan 0.000 0.450 117 V N 0.709 120.656 119.914 0.056 0.000 2.261 117 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 117 V C 2.672 178.786 176.094 0.033 0.000 1.047 117 V CA 2.274 64.612 62.300 0.063 0.000 1.015 117 V CB -1.511 30.345 31.823 0.055 0.000 0.642 117 V HN 0.602 nan 8.190 nan 0.000 0.446 118 G N -0.782 108.027 108.800 0.015 0.000 2.476 118 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.218 118 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.218 118 G C 1.448 176.364 174.900 0.026 0.000 1.164 118 G CA 1.542 46.649 45.100 0.011 0.000 0.768 118 G HN 0.679 nan 8.290 nan 0.000 0.560 119 H N 1.343 120.382 119.070 -0.052 0.000 2.267 119 H HA 0.083 4.639 4.556 -0.001 0.000 0.297 119 H C 2.687 178.030 175.328 0.024 0.000 1.080 119 H CA 2.259 58.285 56.048 -0.035 0.000 1.278 119 H CB -0.641 29.059 29.762 -0.104 0.000 1.365 119 H HN 0.266 nan 8.280 nan 0.000 0.489 120 A N 0.363 123.063 122.820 -0.201 0.000 1.986 120 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 120 A C 1.818 179.324 177.584 -0.131 0.000 1.171 120 A CA 1.600 53.524 52.037 -0.188 0.000 0.640 120 A CB -0.564 18.445 19.000 0.015 0.000 0.811 120 A HN 0.417 nan 8.150 nan 0.000 0.451 121 L N -1.205 119.974 121.223 -0.074 0.000 2.653 121 L HA 0.236 4.576 4.340 -0.001 0.000 0.232 121 L C 1.167 178.009 176.870 -0.048 0.000 1.169 121 L CA 1.154 55.969 54.840 -0.042 0.000 0.951 121 L CB -0.234 41.819 42.059 -0.010 0.000 1.181 121 L HN 0.637 nan 8.230 nan 0.000 0.460 122 E N -1.079 119.069 120.200 -0.086 0.000 3.470 122 E HA 0.027 4.377 4.350 -0.001 0.000 0.220 122 E C 1.020 177.580 176.600 -0.066 0.000 1.260 122 E CA 0.390 56.759 56.400 -0.052 0.000 1.240 122 E CB 0.038 29.728 29.700 -0.016 0.000 2.780 122 E HN 0.129 nan 8.360 nan 0.000 0.573 123 D N 0.522 120.884 120.400 -0.064 0.000 2.219 123 D HA -0.043 4.597 4.640 -0.001 0.000 0.205 123 D C 1.380 177.624 176.300 -0.093 0.000 0.970 123 D CA 1.299 55.299 54.000 -0.001 0.000 0.851 123 D CB -0.024 40.897 40.800 0.202 0.000 0.943 123 D HN 0.379 nan 8.370 nan 0.000 0.488 124 G N 0.306 108.877 108.800 -0.380 0.000 2.920 124 G HA2 0.175 4.135 3.960 -0.001 0.000 0.208 124 G HA3 0.175 4.135 3.960 -0.001 0.000 0.208 124 G C 1.317 176.153 174.900 -0.107 0.000 1.159 124 G CA 0.303 45.238 45.100 -0.276 0.000 0.784 124 G HN 0.364 nan 8.290 nan 0.000 0.535 125 G N 0.069 108.818 108.800 -0.086 0.000 2.402 125 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.300 125 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.300 125 G C 0.437 175.320 174.900 -0.028 0.000 0.987 125 G CA 0.438 45.515 45.100 -0.039 0.000 0.881 125 G HN 0.461 nan 8.290 nan 0.000 0.512 126 L N -0.799 120.401 121.223 -0.039 0.000 2.421 126 L HA 0.310 4.650 4.340 -0.001 0.000 0.263 126 L C 1.070 177.936 176.870 -0.007 0.000 1.122 126 L CA -0.590 54.241 54.840 -0.016 0.000 0.804 126 L CB 0.707 42.759 42.059 -0.011 0.000 1.150 126 L HN -0.016 nan 8.230 nan 0.000 0.457 127 D N 0.374 120.776 120.400 0.004 0.000 2.271 127 D HA 0.050 4.690 4.640 -0.001 0.000 0.206 127 D C 0.443 176.752 176.300 0.015 0.000 0.967 127 D CA 0.623 54.628 54.000 0.009 0.000 0.867 127 D CB 0.549 41.355 40.800 0.012 0.000 0.960 127 D HN 0.475 nan 8.370 nan 0.000 0.509 128 R N -1.252 119.261 120.500 0.021 0.000 2.828 128 R HA 0.392 4.731 4.340 -0.001 0.000 0.280 128 R C -1.884 174.441 176.300 0.041 0.000 1.020 128 R CA -0.778 55.341 56.100 0.032 0.000 0.855 128 R CB 0.702 31.024 30.300 0.037 0.000 1.278 128 R HN -0.154 nan 8.270 nan 0.000 0.495 129 V N -1.449 118.498 119.914 0.055 0.000 3.040 129 V HA 0.702 4.821 4.120 -0.001 0.000 0.312 129 V C -0.382 175.761 176.094 0.083 0.000 1.115 129 V CA -0.978 61.361 62.300 0.066 0.000 0.998 129 V CB 1.965 33.839 31.823 0.084 0.000 1.042 129 V HN 0.869 nan 8.190 nan 0.000 0.433 130 E N 0.474 120.720 120.200 0.076 0.000 2.392 130 E HA 0.863 5.212 4.350 -0.001 0.000 0.269 130 E C -1.071 175.577 176.600 0.079 0.000 0.924 130 E CA -1.005 55.464 56.400 0.116 0.000 0.784 130 E CB 2.507 32.305 29.700 0.164 0.000 1.292 130 E HN 1.149 nan 8.360 nan 0.000 0.447 131 A N 1.674 124.592 122.820 0.163 0.000 2.429 131 A HA 0.457 4.777 4.320 -0.001 0.000 0.289 131 A C -2.052 175.713 177.584 0.303 0.000 1.043 131 A CA -0.677 51.407 52.037 0.079 0.000 0.722 131 A CB 0.659 19.689 19.000 0.051 0.000 1.243 131 A HN 0.436 nan 8.150 nan 0.000 0.415 132 W N 2.975 124.212 121.300 -0.105 0.000 2.283 132 W HA 0.623 5.283 4.660 -0.000 0.000 0.317 132 W C -0.802 175.670 176.519 -0.078 0.000 1.042 132 W CA -1.149 56.159 57.345 -0.062 0.000 1.348 132 W CB 0.603 30.041 29.460 -0.036 0.000 1.216 132 W HN 0.371 nan 8.180 nan 0.000 0.404 133 I N 1.385 122.047 120.570 0.152 0.000 2.493 133 I HA 0.177 4.347 4.170 -0.001 0.000 0.298 133 I C 0.584 176.774 176.117 0.123 0.000 0.998 133 I CA -1.215 60.136 61.300 0.085 0.000 1.137 133 I CB 1.438 39.460 38.000 0.038 0.000 1.310 133 I HN 0.258 nan 8.210 nan 0.000 0.445 134 E N 3.304 123.610 120.200 0.177 0.000 2.413 134 E HA 0.158 4.508 4.350 -0.001 0.000 0.263 134 E C 0.929 177.632 176.600 0.171 0.000 1.015 134 E CA 0.222 56.761 56.400 0.232 0.000 0.916 134 E CB 0.993 30.893 29.700 0.334 0.000 0.947 134 E HN 0.762 nan 8.360 nan 0.000 0.440 135 A N 3.653 126.562 122.820 0.148 0.000 1.940 135 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 135 A C 1.882 179.533 177.584 0.112 0.000 1.176 135 A CA 1.820 53.914 52.037 0.095 0.000 0.631 135 A CB -0.638 18.407 19.000 0.075 0.000 0.814 135 A HN 0.759 nan 8.150 nan 0.000 0.446 136 G N -1.002 107.923 108.800 0.210 0.000 2.813 136 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.209 136 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.209 136 G C 0.703 175.727 174.900 0.207 0.000 1.150 136 G CA 0.193 45.450 45.100 0.262 0.000 0.785 136 G HN 0.420 nan 8.290 nan 0.000 0.535 137 N N 1.578 120.276 118.700 -0.004 0.000 2.744 137 N HA 0.046 4.785 4.740 -0.001 0.000 0.290 137 N C 1.882 177.167 175.510 -0.374 0.000 1.206 137 N CA -0.247 52.422 53.050 -0.635 0.000 1.119 137 N CB 0.053 38.209 38.487 -0.552 0.000 1.449 137 N HN 0.511 nan 8.380 nan 0.000 0.514 138 R N 2.118 122.448 120.500 -0.284 0.000 2.148 138 R HA -0.166 4.173 4.340 -0.001 0.000 0.230 138 R C 1.613 177.782 176.300 -0.219 0.000 1.120 138 R CA 1.027 57.021 56.100 -0.177 0.000 0.902 138 R CB -0.472 29.758 30.300 -0.117 0.000 0.839 138 R HN 0.283 nan 8.270 nan 0.000 0.431 139 R N 0.494 120.809 120.500 -0.308 0.000 2.140 139 R HA -0.194 4.146 4.340 -0.001 0.000 0.250 139 R C 2.685 178.837 176.300 -0.247 0.000 1.150 139 R CA 1.994 57.897 56.100 -0.329 0.000 0.966 139 R CB -0.567 29.417 30.300 -0.527 0.000 0.869 139 R HN 0.388 nan 8.270 nan 0.000 0.445 140 S N 0.397 115.959 115.700 -0.230 0.000 2.395 140 S HA 0.033 4.503 4.470 -0.001 0.000 0.225 140 S C 1.899 176.563 174.600 0.106 0.000 1.027 140 S CA 0.536 58.754 58.200 0.030 0.000 0.965 140 S CB 0.031 63.232 63.200 0.000 0.000 0.812 140 S HN 0.192 nan 8.310 nan 0.000 0.482 141 L N 1.098 122.316 121.223 -0.007 0.000 2.201 141 L HA 0.035 4.375 4.340 -0.001 0.000 0.212 141 L C 2.793 179.669 176.870 0.009 0.000 1.105 141 L CA 0.988 55.843 54.840 0.024 0.000 0.775 141 L CB -0.537 41.513 42.059 -0.015 0.000 0.913 141 L HN 0.359 nan 8.230 nan 0.000 0.440 142 A N -0.219 122.577 122.820 -0.040 0.000 1.873 142 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 142 A C 2.369 179.912 177.584 -0.068 0.000 1.186 142 A CA 1.574 53.574 52.037 -0.061 0.000 0.616 142 A CB -0.810 18.133 19.000 -0.095 0.000 0.823 142 A HN 0.126 nan 8.150 nan 0.000 0.442 143 V N 0.058 119.917 119.914 -0.091 0.000 2.252 143 V HA -0.315 3.805 4.120 -0.001 0.000 0.249 143 V C 3.092 179.112 176.094 -0.125 0.000 1.056 143 V CA 2.204 64.390 62.300 -0.190 0.000 1.022 143 V CB -1.261 30.341 31.823 -0.368 0.000 0.641 143 V HN 0.626 nan 8.190 nan 0.000 0.445 144 A N -0.348 122.514 122.820 0.070 0.000 1.940 144 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 144 A C 2.383 180.006 177.584 0.064 0.000 1.176 144 A CA 2.251 54.390 52.037 0.170 0.000 0.631 144 A CB -0.737 18.439 19.000 0.292 0.000 0.814 144 A HN 0.616 nan 8.150 nan 0.000 0.446 145 A N -0.621 122.213 122.820 0.024 0.000 1.898 145 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 145 A C 2.246 179.819 177.584 -0.018 0.000 1.181 145 A CA 1.451 53.489 52.037 0.002 0.000 0.620 145 A CB -0.426 18.567 19.000 -0.012 0.000 0.819 145 A HN 0.518 nan 8.150 nan 0.000 0.442 146 R N -0.720 119.753 120.500 -0.044 0.000 2.081 146 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 146 R C 1.925 178.191 176.300 -0.057 0.000 1.131 146 R CA 1.511 57.574 56.100 -0.060 0.000 0.960 146 R CB -0.397 29.848 30.300 -0.092 0.000 0.856 146 R HN 0.366 nan 8.270 nan 0.000 0.436 147 V N -0.763 119.112 119.914 -0.064 0.000 2.759 147 V HA -0.051 4.069 4.120 -0.001 0.000 0.256 147 V C 1.457 177.545 176.094 -0.011 0.000 1.080 147 V CA 1.752 64.022 62.300 -0.050 0.000 1.101 147 V CB 0.131 31.917 31.823 -0.062 0.000 0.698 147 V HN 0.777 nan 8.190 nan 0.000 0.477 148 G N -0.785 108.017 108.800 0.003 0.000 2.192 148 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.193 148 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.193 148 G C 0.027 174.946 174.900 0.033 0.000 0.999 148 G CA -0.276 44.832 45.100 0.013 0.000 0.659 148 G HN 0.368 nan 8.290 nan 0.000 0.503 149 L N 2.439 123.695 121.223 0.054 0.000 2.367 149 L HA 0.534 4.874 4.340 -0.001 0.000 0.275 149 L C 1.038 177.942 176.870 0.056 0.000 1.129 149 L CA 0.565 55.450 54.840 0.075 0.000 0.839 149 L CB 1.100 43.235 42.059 0.127 0.000 1.133 149 L HN 0.390 nan 8.230 nan 0.000 0.453 150 T N -0.688 113.894 114.554 0.047 0.000 2.829 150 T HA 0.282 4.632 4.350 -0.001 0.000 0.280 150 T C -0.314 174.403 174.700 0.029 0.000 0.999 150 T CA -0.944 61.174 62.100 0.030 0.000 0.983 150 T CB 1.804 70.683 68.868 0.019 0.000 0.968 150 T HN 0.592 nan 8.240 nan 0.000 0.446 151 E N 0.913 121.121 120.200 0.013 0.000 2.608 151 E HA 0.013 4.363 4.350 -0.001 0.000 0.259 151 E C 0.561 177.161 176.600 0.000 0.000 0.951 151 E CA -0.016 56.385 56.400 0.001 0.000 0.945 151 E CB 0.463 30.149 29.700 -0.023 0.000 0.916 151 E HN 0.588 nan 8.360 nan 0.000 0.477 152 R N 2.365 122.865 120.500 -0.000 0.000 2.310 152 R HA 0.408 4.747 4.340 -0.001 0.000 0.199 152 R C -0.516 175.771 176.300 -0.021 0.000 0.891 152 R CA 0.825 56.925 56.100 0.000 0.000 1.060 152 R CB 0.982 31.296 30.300 0.023 0.000 1.188 152 R HN 0.525 nan 8.270 nan 0.000 0.607 153 A N -0.830 121.962 122.820 -0.047 0.000 2.809 153 A HA 0.776 5.096 4.320 -0.001 0.000 0.310 153 A C -1.582 175.937 177.584 -0.110 0.000 1.138 153 A CA -0.562 51.432 52.037 -0.073 0.000 0.610 153 A CB 0.878 19.829 19.000 -0.081 0.000 1.432 153 A HN 0.026 nan 8.150 nan 0.000 0.597 154 R N -1.421 118.998 120.500 -0.135 0.000 2.594 154 R HA 0.646 4.986 4.340 -0.001 0.000 0.265 154 R C -2.160 174.025 176.300 -0.192 0.000 1.070 154 R CA -0.359 55.648 56.100 -0.154 0.000 0.909 154 R CB 1.827 32.070 30.300 -0.094 0.000 1.243 154 R HN 1.343 nan 8.270 nan 0.000 0.455 155 L N 0.325 121.399 121.223 -0.249 0.000 2.466 155 L HA 0.990 5.329 4.340 -0.001 0.000 0.258 155 L C -1.034 175.700 176.870 -0.227 0.000 0.973 155 L CA -0.905 53.780 54.840 -0.257 0.000 0.826 155 L CB 2.003 43.820 42.059 -0.403 0.000 1.372 155 L HN 0.613 nan 8.230 nan 0.000 0.409 156 A N 1.434 124.144 122.820 -0.184 0.000 2.264 156 A HA 0.895 5.215 4.320 -0.001 0.000 0.304 156 A C -0.459 176.967 177.584 -0.263 0.000 1.100 156 A CA -0.083 51.832 52.037 -0.202 0.000 0.839 156 A CB 1.314 20.230 19.000 -0.140 0.000 1.121 156 A HN 1.049 nan 8.150 nan 0.000 0.496 157 Q N -0.498 119.042 119.800 -0.434 0.000 2.527 157 Q HA 0.496 4.835 4.340 -0.001 0.000 0.280 157 Q C -1.787 173.795 176.000 -0.697 0.000 0.977 157 Q CA -0.474 55.042 55.803 -0.478 0.000 0.837 157 Q CB 1.286 29.747 28.738 -0.463 0.000 1.454 157 Q HN 1.004 nan 8.270 nan 0.000 0.387 158 H N 1.654 120.420 119.070 -0.506 0.000 2.609 158 H HA 0.544 5.099 4.556 -0.001 0.000 0.344 158 H C -1.808 173.381 175.328 -0.232 0.000 1.040 158 H CA -0.418 55.411 56.048 -0.365 0.000 1.216 158 H CB 0.866 30.525 29.762 -0.172 0.000 1.529 158 H HN 0.568 nan 8.280 nan 0.000 0.519 159 Y N 6.379 126.354 120.300 -0.540 0.000 2.341 159 Y HA 0.218 4.768 4.550 -0.000 0.000 0.340 159 Y C -1.553 173.965 175.900 -0.637 0.000 0.997 159 Y CA -2.864 54.982 58.100 -0.424 0.000 1.149 159 Y CB 1.142 39.364 38.460 -0.396 0.000 1.171 159 Y HN 0.704 nan 8.280 nan 0.000 0.494 160 P HA -0.254 nan 4.420 nan 0.000 0.218 160 P C 0.661 177.991 177.300 0.050 0.000 1.152 160 P CA 2.073 65.209 63.100 0.060 0.000 0.857 160 P CB -0.076 31.709 31.700 0.141 0.000 0.787 161 H N -2.509 116.573 119.070 0.021 0.000 2.607 161 H HA 0.285 4.841 4.556 -0.000 0.000 0.288 161 H C 0.436 175.769 175.328 0.009 0.000 1.058 161 H CA -0.238 55.819 56.048 0.016 0.000 1.178 161 H CB -0.404 29.357 29.762 -0.001 0.000 1.340 161 H HN -0.060 nan 8.280 nan 0.000 0.591 162 R N 0.338 120.701 120.500 -0.227 0.000 2.808 162 R HA 0.191 4.531 4.340 -0.001 0.000 0.272 162 R C -1.895 174.428 176.300 0.039 0.000 0.995 162 R CA -1.791 54.208 56.100 -0.168 0.000 0.917 162 R CB 1.532 31.648 30.300 -0.306 0.000 1.217 162 R HN 0.141 nan 8.270 nan 0.000 0.471 163 P HA -0.066 nan 4.420 nan 0.000 0.212 163 P C 0.543 177.967 177.300 0.206 0.000 1.180 163 P CA 1.060 64.231 63.100 0.118 0.000 0.906 163 P CB 0.257 31.992 31.700 0.057 0.000 0.782 164 G N -0.672 108.239 108.800 0.184 0.000 2.788 164 G HA2 0.575 4.535 3.960 -0.001 0.000 0.293 164 G HA3 0.575 4.535 3.960 -0.001 0.000 0.293 164 G C -2.824 172.278 174.900 0.336 0.000 1.305 164 G CA -1.529 43.682 45.100 0.185 0.000 1.005 164 G HN 0.026 nan 8.290 nan 0.000 0.496 165 P HA 0.256 nan 4.420 nan 0.000 0.293 165 P C -0.910 176.434 177.300 0.073 0.000 1.298 165 P CA -0.014 63.156 63.100 0.116 0.000 0.757 165 P CB 0.878 32.560 31.700 -0.029 0.000 1.262 166 H N -3.838 115.203 119.070 -0.047 0.000 2.981 166 H HA 0.478 5.033 4.556 -0.001 0.000 0.327 166 H C -1.043 174.254 175.328 -0.052 0.000 1.342 166 H CA -0.750 55.271 56.048 -0.044 0.000 1.123 166 H CB 0.910 30.640 29.762 -0.052 0.000 1.851 166 H HN 0.392 nan 8.280 nan 0.000 0.531 170 V N 5.816 125.650 119.914 -0.133 0.000 2.339 170 V HA 0.428 4.548 4.120 -0.001 0.000 0.261 170 V C -0.062 176.062 176.094 0.050 0.000 1.058 170 V CA -0.138 62.123 62.300 -0.064 0.000 0.897 170 V CB 0.892 32.609 31.823 -0.177 0.000 1.052 170 V HN 0.625 nan 8.190 nan 0.000 0.480 171 L N 4.649 125.945 121.223 0.120 0.000 2.295 171 L HA 0.860 5.200 4.340 -0.001 0.000 0.285 171 L C 0.743 177.688 176.870 0.126 0.000 1.035 171 L CA 0.213 55.114 54.840 0.101 0.000 0.806 171 L CB 1.642 43.764 42.059 0.105 0.000 1.214 171 L HN 0.703 nan 8.230 nan 0.000 0.426 172 G N 1.811 110.668 108.800 0.095 0.000 2.658 172 G HA2 0.623 4.583 3.960 -0.001 0.000 0.292 172 G HA3 0.623 4.583 3.960 -0.001 0.000 0.292 172 G C -1.687 173.257 174.900 0.073 0.000 1.320 172 G CA -0.426 44.731 45.100 0.095 0.000 0.933 172 G HN 0.313 nan 8.290 nan 0.000 0.476 173 K N -0.073 120.368 120.400 0.069 0.000 2.581 173 K HA 0.611 4.931 4.320 -0.001 0.000 0.249 173 K C -1.043 175.584 176.600 0.044 0.000 0.966 173 K CA -0.522 55.797 56.287 0.053 0.000 0.811 173 K CB 1.893 34.427 32.500 0.056 0.000 1.223 173 K HN 0.761 nan 8.250 nan 0.000 0.438 174 A N 3.194 126.034 122.820 0.034 0.000 2.325 174 A HA 0.427 4.746 4.320 -0.001 0.000 0.333 174 A C 0.997 178.593 177.584 0.020 0.000 1.155 174 A CA -0.594 51.460 52.037 0.027 0.000 0.814 174 A CB 1.384 20.399 19.000 0.025 0.000 1.206 174 A HN 0.962 nan 8.150 nan 0.000 0.482 175 R N 0.987 121.496 120.500 0.015 0.000 2.080 175 R HA -0.009 4.331 4.340 -0.001 0.000 0.236 175 R C 0.516 176.821 176.300 0.009 0.000 1.137 175 R CA 1.875 57.980 56.100 0.009 0.000 0.943 175 R CB -0.072 30.231 30.300 0.005 0.000 0.846 175 R HN 0.849 nan 8.270 nan 0.000 0.431 176 A N 1.229 124.055 122.820 0.010 0.000 2.335 176 A HA 0.341 4.661 4.320 -0.001 0.000 0.304 176 A C -1.257 176.333 177.584 0.011 0.000 1.118 176 A CA -0.796 51.246 52.037 0.009 0.000 0.757 176 A CB 1.416 20.421 19.000 0.007 0.000 1.188 176 A HN 0.203 nan 8.150 nan 0.000 0.460 177 E N 1.337 121.543 120.200 0.011 0.000 2.360 177 E HA 0.148 4.498 4.350 -0.001 0.000 0.269 177 E C -0.309 176.298 176.600 0.011 0.000 1.022 177 E CA -0.027 56.380 56.400 0.012 0.000 0.887 177 E CB 1.266 30.973 29.700 0.011 0.000 0.990 177 E HN 0.666 nan 8.360 nan 0.000 0.426 178 E N 4.034 124.241 120.200 0.012 0.000 2.290 178 E HA 0.109 4.459 4.350 -0.001 0.000 0.277 178 E C -1.799 174.807 176.600 0.010 0.000 1.035 178 E CA -1.362 55.044 56.400 0.011 0.000 0.873 178 E CB 0.861 30.568 29.700 0.012 0.000 1.029 178 E HN 0.173 nan 8.360 nan 0.000 0.419 179 P HA -0.072 nan 4.420 nan 0.000 0.208 179 P C -0.323 176.982 177.300 0.008 0.000 1.200 179 P CA 0.881 63.986 63.100 0.008 0.000 0.924 179 P CB 0.077 31.781 31.700 0.007 0.000 0.774 180 L N 0.407 121.635 121.223 0.008 0.000 2.454 180 L HA 0.295 4.635 4.340 -0.001 0.000 0.284 180 L C 0.544 177.420 176.870 0.010 0.000 1.139 180 L CA -0.256 54.590 54.840 0.009 0.000 0.911 180 L CB -0.625 41.438 42.059 0.008 0.000 1.262 180 L HN 0.051 nan 8.230 nan 0.000 0.453 181 T N 0.165 114.725 114.554 0.011 0.000 2.861 181 T HA 0.429 4.779 4.350 -0.001 0.000 0.287 181 T C 0.015 174.722 174.700 0.012 0.000 1.003 181 T CA -0.585 61.522 62.100 0.011 0.000 0.977 181 T CB 1.813 70.688 68.868 0.012 0.000 0.996 181 T HN 0.544 nan 8.240 nan 0.000 0.448 182 T N 3.468 118.029 114.554 0.013 0.000 2.869 182 T HA 0.410 4.760 4.350 -0.001 0.000 0.295 182 T C 1.111 175.820 174.700 0.015 0.000 0.987 182 T CA -0.622 61.487 62.100 0.014 0.000 1.109 182 T CB 0.586 69.463 68.868 0.014 0.000 0.932 182 T HN 0.551 nan 8.240 nan 0.000 0.518 183 L N 3.049 124.282 121.223 0.017 0.000 2.221 183 L HA 0.548 4.888 4.340 -0.001 0.000 0.202 183 L C 1.372 178.253 176.870 0.019 0.000 1.074 183 L CA 0.648 55.498 54.840 0.017 0.000 0.795 183 L CB -0.306 41.764 42.059 0.019 0.000 0.960 183 L HN 0.944 nan 8.230 nan 0.000 0.458 184 A N -1.216 121.619 122.820 0.024 0.000 2.606 184 A HA 0.699 5.018 4.320 -0.001 0.000 0.293 184 A C -1.528 176.076 177.584 0.033 0.000 1.082 184 A CA -0.420 51.634 52.037 0.028 0.000 0.685 184 A CB 1.582 20.602 19.000 0.033 0.000 1.284 184 A HN -0.242 nan 8.150 nan 0.000 0.408 185 V N 2.985 122.920 119.914 0.035 0.000 2.305 185 V HA 0.302 4.422 4.120 -0.001 0.000 0.275 185 V C -0.637 175.490 176.094 0.054 0.000 1.020 185 V CA -0.246 62.078 62.300 0.040 0.000 0.811 185 V CB 0.944 32.785 31.823 0.030 0.000 1.031 185 V HN 0.643 nan 8.190 nan 0.000 0.439 186 I N 3.663 124.273 120.570 0.066 0.000 2.276 186 I HA 0.184 4.354 4.170 -0.001 0.000 0.290 186 I C 0.944 177.119 176.117 0.097 0.000 1.109 186 I CA 0.261 61.612 61.300 0.086 0.000 1.229 186 I CB 0.764 38.820 38.000 0.093 0.000 1.452 186 I HN 0.561 nan 8.210 nan 0.000 0.497 187 T N 4.250 118.859 114.554 0.092 0.000 2.919 187 T HA 0.125 4.475 4.350 -0.001 0.000 0.302 187 T C -0.002 174.747 174.700 0.081 0.000 1.031 187 T CA -0.122 62.015 62.100 0.061 0.000 1.127 187 T CB 1.236 70.110 68.868 0.010 0.000 0.952 187 T HN 0.674 nan 8.240 nan 0.000 0.540 188 E N 3.484 123.720 120.200 0.060 0.000 2.216 188 E HA 0.473 4.823 4.350 -0.001 0.000 0.279 188 E C -0.940 175.645 176.600 -0.025 0.000 0.997 188 E CA -0.760 55.687 56.400 0.078 0.000 0.817 188 E CB 0.751 30.529 29.700 0.130 0.000 1.096 188 E HN 0.626 nan 8.360 nan 0.000 0.393 189 L N 6.452 127.648 121.223 -0.045 0.000 2.343 189 L HA 0.433 4.773 4.340 -0.001 0.000 0.278 189 L C -2.259 174.590 176.870 -0.035 0.000 0.996 189 L CA -2.267 52.441 54.840 -0.220 0.000 0.831 189 L CB 1.798 43.631 42.059 -0.377 0.000 1.232 189 L HN 0.452 nan 8.230 nan 0.000 0.413 190 P HA 0.178 nan 4.420 nan 0.000 0.287 190 P C -0.691 176.744 177.300 0.225 0.000 1.307 190 P CA -0.172 63.017 63.100 0.149 0.000 0.777 190 P CB 1.428 33.215 31.700 0.146 0.000 0.883 191 V N 2.115 122.121 119.914 0.153 0.000 2.960 191 V HA 0.548 4.668 4.120 -0.001 0.000 0.315 191 V C 1.366 177.513 176.094 0.088 0.000 1.087 191 V CA -0.972 61.409 62.300 0.135 0.000 0.982 191 V CB 2.482 34.376 31.823 0.118 0.000 1.039 191 V HN 0.158 nan 8.190 nan 0.000 0.437 192 R N 0.734 121.273 120.500 0.064 0.000 2.062 192 R HA 0.099 4.438 4.340 -0.001 0.000 0.231 192 R C 0.291 176.618 176.300 0.045 0.000 1.136 192 R CA 1.725 57.853 56.100 0.046 0.000 0.948 192 R CB -0.359 29.958 30.300 0.029 0.000 0.845 192 R HN 0.983 nan 8.270 nan 0.000 0.430 193 D N 0.136 120.562 120.400 0.043 0.000 2.446 193 D HA 0.123 4.763 4.640 -0.001 0.000 0.251 193 D C 1.059 177.383 176.300 0.039 0.000 1.137 193 D CA -0.242 53.781 54.000 0.037 0.000 0.890 193 D CB 1.182 41.998 40.800 0.027 0.000 1.071 193 D HN -0.281 nan 8.370 nan 0.000 0.528 194 V N 3.477 123.418 119.914 0.044 0.000 2.250 194 V HA -0.319 3.801 4.120 -0.001 0.000 0.250 194 V C 2.465 178.568 176.094 0.014 0.000 1.060 194 V CA 2.553 64.874 62.300 0.035 0.000 1.030 194 V CB -0.746 31.100 31.823 0.039 0.000 0.643 194 V HN 0.699 nan 8.190 nan 0.000 0.445 195 A N -0.721 122.106 122.820 0.012 0.000 2.070 195 A HA -0.036 4.284 4.320 -0.001 0.000 0.220 195 A C 2.305 179.890 177.584 0.001 0.000 1.159 195 A CA 2.011 54.049 52.037 0.001 0.000 0.656 195 A CB -0.544 18.459 19.000 0.005 0.000 0.800 195 A HN 0.624 nan 8.150 nan 0.000 0.453 196 A N -1.007 121.819 122.820 0.011 0.000 1.903 196 A HA 0.038 4.358 4.320 -0.001 0.000 0.213 196 A C 2.274 179.868 177.584 0.016 0.000 1.185 196 A CA 1.896 53.940 52.037 0.012 0.000 0.628 196 A CB -1.060 17.950 19.000 0.016 0.000 0.830 196 A HN 0.410 nan 8.150 nan 0.000 0.446 197 T N 0.929 115.500 114.554 0.028 0.000 2.684 197 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 197 T C 1.849 176.569 174.700 0.033 0.000 1.036 197 T CA 1.454 63.580 62.100 0.045 0.000 1.148 197 T CB -0.480 68.427 68.868 0.066 0.000 0.863 197 T HN 0.315 nan 8.240 nan 0.000 0.436 198 L N 0.290 121.516 121.223 0.004 0.000 1.990 198 L HA -0.175 4.165 4.340 -0.001 0.000 0.213 198 L C 3.034 179.888 176.870 -0.027 0.000 1.072 198 L CA 1.612 56.434 54.840 -0.031 0.000 0.755 198 L CB -0.472 41.551 42.059 -0.060 0.000 0.889 198 L HN 0.175 nan 8.230 nan 0.000 0.432 199 R N -0.319 120.170 120.500 -0.018 0.000 2.103 199 R HA -0.206 4.134 4.340 -0.001 0.000 0.242 199 R C 2.317 178.612 176.300 -0.009 0.000 1.142 199 R CA 1.409 57.498 56.100 -0.018 0.000 0.960 199 R CB -0.287 30.006 30.300 -0.012 0.000 0.858 199 R HN 0.344 nan 8.270 nan 0.000 0.439 200 L N 0.657 121.883 121.223 0.005 0.000 1.961 200 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 200 L C 2.411 179.294 176.870 0.022 0.000 1.072 200 L CA 1.994 56.843 54.840 0.014 0.000 0.749 200 L CB -0.542 41.533 42.059 0.027 0.000 0.889 200 L HN 0.199 nan 8.230 nan 0.000 0.432 201 V N -2.134 117.805 119.914 0.042 0.000 2.392 201 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 201 V C 2.341 178.442 176.094 0.012 0.000 1.059 201 V CA 2.092 64.430 62.300 0.063 0.000 1.051 201 V CB -1.081 30.818 31.823 0.127 0.000 0.658 201 V HN 0.672 nan 8.190 nan 0.000 0.455 202 E N 1.327 121.514 120.200 -0.022 0.000 2.160 202 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 202 E C 2.025 178.607 176.600 -0.031 0.000 0.991 202 E CA 1.710 58.083 56.400 -0.046 0.000 0.810 202 E CB -0.250 29.416 29.700 -0.057 0.000 0.742 202 E HN 0.732 nan 8.360 nan 0.000 0.466 203 A N 0.864 123.674 122.820 -0.017 0.000 1.901 203 A HA 0.295 4.615 4.320 -0.001 0.000 0.210 203 A C 2.332 179.913 177.584 -0.005 0.000 1.208 203 A CA 0.951 52.978 52.037 -0.015 0.000 0.644 203 A CB -0.474 18.516 19.000 -0.016 0.000 0.863 203 A HN 0.361 nan 8.150 nan 0.000 0.454 204 A N -0.206 122.619 122.820 0.009 0.000 1.898 204 A HA 0.125 4.445 4.320 -0.001 0.000 0.216 204 A C 1.640 179.252 177.584 0.047 0.000 1.181 204 A CA 1.370 53.422 52.037 0.024 0.000 0.620 204 A CB -0.439 18.584 19.000 0.039 0.000 0.819 204 A HN 0.446 nan 8.150 nan 0.000 0.442 205 L N -1.084 120.166 121.223 0.046 0.000 2.965 205 L HA 0.342 4.681 4.340 -0.001 0.000 0.254 205 L C 1.254 178.130 176.870 0.010 0.000 1.220 205 L CA 0.178 55.046 54.840 0.048 0.000 1.023 205 L CB -0.085 42.019 42.059 0.076 0.000 1.355 205 L HN 0.461 nan 8.230 nan 0.000 0.545 206 G N 1.179 109.975 108.800 -0.007 0.000 2.361 206 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.294 206 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.294 206 G C 0.522 175.384 174.900 -0.064 0.000 1.004 206 G CA 0.449 45.528 45.100 -0.034 0.000 0.870 206 G HN 0.569 nan 8.290 nan 0.000 0.510 207 A N -0.394 122.382 122.820 -0.073 0.000 2.267 207 A HA 0.933 5.253 4.320 -0.001 0.000 0.271 207 A C 0.769 178.267 177.584 -0.143 0.000 1.131 207 A CA 0.480 52.439 52.037 -0.130 0.000 0.818 207 A CB 0.500 19.401 19.000 -0.166 0.000 1.118 207 A HN 1.630 nan 8.150 nan 0.000 0.501 208 R N -0.973 119.415 120.500 -0.186 0.000 2.626 208 R HA 0.567 4.907 4.340 -0.001 0.000 0.274 208 R C -0.857 175.316 176.300 -0.212 0.000 1.031 208 R CA -0.077 55.920 56.100 -0.173 0.000 0.898 208 R CB 1.040 31.238 30.300 -0.171 0.000 1.222 208 R HN 0.730 nan 8.270 nan 0.000 0.455 209 T N 0.094 114.536 114.554 -0.187 0.000 2.780 209 T HA 0.441 4.791 4.350 -0.001 0.000 0.294 209 T C 0.958 175.532 174.700 -0.209 0.000 0.949 209 T CA -0.044 61.920 62.100 -0.226 0.000 1.074 209 T CB 1.552 70.313 68.868 -0.178 0.000 0.910 209 T HN 0.716 nan 8.240 nan 0.000 0.501 210 A N 4.018 126.660 122.820 -0.297 0.000 1.878 210 A HA 0.505 4.825 4.320 -0.001 0.000 0.213 210 A C 0.523 178.070 177.584 -0.062 0.000 1.192 210 A CA 0.424 52.337 52.037 -0.206 0.000 0.619 210 A CB -0.365 18.467 19.000 -0.281 0.000 0.837 210 A HN 1.165 nan 8.150 nan 0.000 0.446 211 F N -4.654 115.221 119.950 -0.126 0.000 2.693 211 F HA 0.736 5.262 4.527 -0.001 0.000 0.309 211 F C -0.871 174.848 175.800 -0.135 0.000 1.129 211 F CA -1.530 56.408 58.000 -0.103 0.000 0.948 211 F CB 0.961 39.916 39.000 -0.074 0.000 1.315 211 F HN 0.250 nan 8.300 nan 0.000 0.447 212 A N 2.901 125.876 122.820 0.257 0.000 2.446 212 A HA 0.724 5.044 4.320 -0.001 0.000 0.282 212 A C -1.759 175.935 177.584 0.182 0.000 1.102 212 A CA -0.452 51.673 52.037 0.147 0.000 0.737 212 A CB 0.570 19.591 19.000 0.035 0.000 1.212 212 A HN 0.675 nan 8.150 nan 0.000 0.434 213 I N 2.589 123.304 120.570 0.241 0.000 2.322 213 I HA 0.550 4.720 4.170 -0.001 0.000 0.292 213 I C 0.947 177.154 176.117 0.151 0.000 1.060 213 I CA 1.345 62.767 61.300 0.203 0.000 1.309 213 I CB 0.668 38.855 38.000 0.311 0.000 1.415 213 I HN 1.269 nan 8.210 nan 0.000 0.492 214 G N 4.921 113.779 108.800 0.096 0.000 2.662 214 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.686 214 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.686 214 G C -1.226 173.708 174.900 0.056 0.000 1.271 214 G CA -0.904 44.239 45.100 0.072 0.000 0.816 214 G HN 0.584 nan 8.290 nan 0.000 0.608 215 D N 1.037 121.462 120.400 0.042 0.000 2.476 215 D HA 0.587 5.227 4.640 -0.001 0.000 0.251 215 D C -1.759 174.558 176.300 0.028 0.000 1.291 215 D CA -0.728 53.291 54.000 0.032 0.000 0.939 215 D CB 1.394 42.209 40.800 0.025 0.000 1.221 215 D HN 0.419 nan 8.370 nan 0.000 0.567 216 P HA 0.382 nan 4.420 nan 0.000 0.275 216 P C -2.617 174.709 177.300 0.044 0.000 1.228 216 P CA -1.218 61.900 63.100 0.030 0.000 0.786 216 P CB -0.158 31.558 31.700 0.026 0.000 0.927 217 P HA -0.095 nan 4.420 nan 0.000 0.259 217 P C 0.353 177.703 177.300 0.084 0.000 1.155 217 P CA 0.772 63.910 63.100 0.064 0.000 0.759 217 P CB 0.398 32.121 31.700 0.038 0.000 0.753 218 E N 1.948 122.224 120.200 0.127 0.000 2.447 218 E HA 0.231 4.581 4.350 -0.001 0.000 0.204 218 E C -0.536 176.219 176.600 0.258 0.000 0.977 218 E CA 0.002 56.492 56.400 0.151 0.000 0.950 218 E CB 0.276 30.054 29.700 0.129 0.000 0.975 218 E HN 0.352 nan 8.360 nan 0.000 0.496 219 F N -0.083 119.920 119.950 0.087 0.000 2.604 219 F HA 0.666 5.193 4.527 -0.001 0.000 0.316 219 F C -1.604 174.306 175.800 0.183 0.000 1.136 219 F CA -0.742 57.333 58.000 0.126 0.000 0.989 219 F CB 1.153 40.235 39.000 0.137 0.000 1.258 219 F HN -0.113 nan 8.300 nan 0.000 0.451 220 A N 4.268 126.737 122.820 -0.585 0.000 2.602 220 A HA 0.725 5.045 4.320 -0.001 0.000 0.290 220 A C -1.785 175.205 177.584 -0.990 0.000 1.114 220 A CA -0.734 50.923 52.037 -0.634 0.000 0.683 220 A CB 1.924 20.734 19.000 -0.316 0.000 1.281 220 A HN 0.751 nan 8.150 nan 0.000 0.416 221 E N 0.090 119.516 120.200 -1.290 0.000 2.234 221 E HA 0.625 4.975 4.350 -0.001 0.000 0.266 221 E C -1.000 175.154 176.600 -0.744 0.000 0.877 221 E CA -0.748 54.995 56.400 -1.095 0.000 0.758 221 E CB 1.884 30.656 29.700 -1.546 0.000 1.170 221 E HN 0.989 nan 8.360 nan 0.000 0.415 222 A N 3.218 125.641 122.820 -0.663 0.000 2.277 222 A HA 0.656 4.975 4.320 -0.001 0.000 0.318 222 A C -0.386 176.815 177.584 -0.639 0.000 1.339 222 A CA -0.372 51.279 52.037 -0.644 0.000 0.875 222 A CB 0.936 19.488 19.000 -0.747 0.000 1.158 222 A HN 0.569 nan 8.150 nan 0.000 0.514 223 A N 2.556 125.125 122.820 -0.419 0.000 2.354 223 A HA 0.531 4.850 4.320 -0.001 0.000 0.281 223 A C 0.360 177.786 177.584 -0.264 0.000 1.174 223 A CA -0.372 51.485 52.037 -0.301 0.000 0.828 223 A CB -0.174 18.702 19.000 -0.207 0.000 1.099 223 A HN 0.861 nan 8.150 nan 0.000 0.516 224 L N 2.690 123.783 121.223 -0.218 0.000 2.660 224 L HA 0.160 4.499 4.340 -0.001 0.000 0.238 224 L C 1.217 178.035 176.870 -0.085 0.000 1.161 224 L CA 1.083 55.840 54.840 -0.138 0.000 0.937 224 L CB -0.735 41.280 42.059 -0.075 0.000 1.122 224 L HN 0.883 nan 8.230 nan 0.000 0.435 225 T N -5.351 109.141 114.554 -0.103 0.000 2.821 225 T HA 0.392 4.742 4.350 -0.001 0.000 0.306 225 T C -2.544 172.005 174.700 -0.251 0.000 1.313 225 T CA -1.282 60.757 62.100 -0.102 0.000 1.012 225 T CB 2.074 70.990 68.868 0.079 0.000 1.298 225 T HN -0.241 nan 8.240 nan 0.000 0.502 226 P HA 0.228 nan 4.420 nan 0.000 0.245 226 P C -0.523 176.333 177.300 -0.740 0.000 1.212 226 P CA -0.038 62.632 63.100 -0.716 0.000 0.774 226 P CB -0.240 30.897 31.700 -0.939 0.000 0.999 227 W N -0.538 120.741 121.300 -0.036 0.000 2.436 227 W HA 0.382 5.042 4.660 -0.001 0.000 0.347 227 W C 1.813 178.315 176.519 -0.027 0.000 1.136 227 W CA -0.688 56.641 57.345 -0.027 0.000 1.286 227 W CB -0.113 29.335 29.460 -0.021 0.000 1.253 227 W HN -0.359 nan 8.180 nan 0.000 0.617 228 S N 1.029 116.875 115.700 0.244 0.000 2.372 228 S HA -0.108 4.362 4.470 -0.001 0.000 0.227 228 S C 0.616 175.277 174.600 0.101 0.000 1.044 228 S CA 1.716 59.995 58.200 0.130 0.000 1.050 228 S CB -0.373 62.897 63.200 0.116 0.000 0.901 228 S HN 0.501 nan 8.310 nan 0.000 0.447 229 A N -0.604 122.285 122.820 0.115 0.000 2.374 229 A HA 0.788 5.107 4.320 -0.001 0.000 0.317 229 A C 0.152 177.787 177.584 0.085 0.000 1.094 229 A CA -0.026 52.056 52.037 0.075 0.000 0.765 229 A CB 1.593 20.625 19.000 0.053 0.000 1.268 229 A HN 0.687 nan 8.150 nan 0.000 0.438 230 G N 0.154 108.987 108.800 0.054 0.000 2.341 230 G HA2 0.458 4.418 3.960 -0.001 0.000 0.293 230 G HA3 0.458 4.418 3.960 -0.001 0.000 0.293 230 G C -3.463 171.451 174.900 0.023 0.000 1.298 230 G CA -0.660 44.471 45.100 0.052 0.000 0.868 230 G HN 0.628 nan 8.290 nan 0.000 0.540 231 P HA 0.369 nan 4.420 nan 0.000 0.262 231 P C -0.097 177.183 177.300 -0.033 0.000 1.182 231 P CA 0.338 63.445 63.100 0.013 0.000 0.761 231 P CB 0.401 32.113 31.700 0.021 0.000 0.795 232 R N 1.902 122.384 120.500 -0.029 0.000 2.765 232 R HA 0.636 4.976 4.340 -0.001 0.000 0.277 232 R C -1.742 174.530 176.300 -0.047 0.000 1.028 232 R CA -0.869 55.126 56.100 -0.175 0.000 0.860 232 R CB 0.642 30.816 30.300 -0.210 0.000 1.270 232 R HN 0.357 nan 8.270 nan 0.000 0.484 233 F N -1.181 118.705 119.950 -0.107 0.000 2.645 233 F HA 0.701 5.228 4.527 -0.001 0.000 0.310 233 F C -0.844 174.859 175.800 -0.162 0.000 1.102 233 F CA -1.389 56.549 58.000 -0.103 0.000 0.952 233 F CB 1.401 40.345 39.000 -0.093 0.000 1.326 233 F HN 0.352 nan 8.300 nan 0.000 0.456 234 R N 1.864 122.427 120.500 0.104 0.000 2.598 234 R HA 0.756 5.096 4.340 -0.001 0.000 0.279 234 R C -1.422 174.912 176.300 0.057 0.000 0.984 234 R CA -0.938 55.122 56.100 -0.067 0.000 0.999 234 R CB 1.998 32.294 30.300 -0.007 0.000 1.114 234 R HN 0.773 nan 8.270 nan 0.000 0.493 235 L N 1.053 122.240 121.223 -0.060 0.000 2.341 235 L HA 0.634 4.974 4.340 -0.001 0.000 0.278 235 L C -0.266 176.686 176.870 0.137 0.000 1.005 235 L CA -0.855 54.012 54.840 0.046 0.000 0.818 235 L CB 2.029 44.099 42.059 0.017 0.000 1.259 235 L HN 0.673 nan 8.230 nan 0.000 0.418 236 A N 2.380 125.319 122.820 0.198 0.000 2.343 236 A HA 0.862 5.181 4.320 -0.001 0.000 0.316 236 A C -0.202 177.480 177.584 0.163 0.000 1.104 236 A CA -0.559 51.635 52.037 0.262 0.000 0.768 236 A CB 1.461 20.610 19.000 0.249 0.000 1.213 236 A HN 0.753 nan 8.150 nan 0.000 0.456 237 A N 1.767 124.677 122.820 0.150 0.000 2.409 237 A HA 0.532 4.852 4.320 -0.001 0.000 0.262 237 A C 0.138 177.773 177.584 0.085 0.000 1.113 237 A CA -0.205 51.895 52.037 0.104 0.000 0.790 237 A CB -0.228 18.827 19.000 0.093 0.000 1.046 237 A HN 1.575 nan 8.150 nan 0.000 0.496 238 V N 3.826 123.783 119.914 0.072 0.000 2.350 238 V HA 0.283 4.403 4.120 -0.001 0.000 0.276 238 V C -1.346 174.773 176.094 0.042 0.000 1.028 238 V CA -1.266 61.068 62.300 0.057 0.000 0.860 238 V CB 0.589 32.446 31.823 0.056 0.000 0.990 238 V HN 0.892 nan 8.190 nan 0.000 0.453 239 P HA -0.057 nan 4.420 nan 0.000 0.200 239 P C 1.040 178.353 177.300 0.022 0.000 1.007 239 P CA 1.180 64.296 63.100 0.027 0.000 0.916 239 P CB -0.133 31.581 31.700 0.023 0.000 0.696 240 G N 0.514 109.324 108.800 0.017 0.000 2.661 240 G HA2 0.206 4.166 3.960 -0.001 0.000 0.272 240 G HA3 0.206 4.166 3.960 -0.001 0.000 0.272 240 G C -1.482 173.425 174.900 0.012 0.000 1.296 240 G CA -0.314 44.794 45.100 0.013 0.000 0.998 240 G HN 0.301 nan 8.290 nan 0.000 0.553 241 P HA 0.314 nan 4.420 nan 0.000 0.313 241 P C 0.761 178.063 177.300 0.004 0.000 1.419 241 P CA 0.947 64.050 63.100 0.005 0.000 0.842 241 P CB -0.538 31.164 31.700 0.003 0.000 2.041 242 G N 0.085 108.885 108.800 0.000 0.000 2.801 242 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.686 242 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.686 242 G C -2.603 172.293 174.900 -0.006 0.000 1.507 242 G CA -0.297 44.802 45.100 -0.001 0.000 0.980 242 G HN 0.640 nan 8.290 nan 0.000 0.589 243 P HA 0.665 nan 4.420 nan 0.000 0.281 243 P C -0.086 177.200 177.300 -0.023 0.000 1.281 243 P CA -0.231 62.855 63.100 -0.023 0.000 0.811 243 P CB 1.444 33.128 31.700 -0.026 0.000 1.154 244 V N -2.790 117.094 119.914 -0.049 0.000 2.487 244 V HA 0.431 4.551 4.120 -0.001 0.000 0.298 244 V C -0.032 176.021 176.094 -0.069 0.000 1.028 244 V CA -0.879 61.395 62.300 -0.043 0.000 0.860 244 V CB 1.532 33.325 31.823 -0.050 0.000 0.991 244 V HN 0.368 nan 8.190 nan 0.000 0.427 245 E N 5.218 125.410 120.200 -0.013 0.000 2.417 245 E HA 0.254 4.604 4.350 -0.001 0.000 0.261 245 E C -2.348 174.255 176.600 0.005 0.000 1.000 245 E CA -1.158 55.239 56.400 -0.006 0.000 0.919 245 E CB 1.231 30.943 29.700 0.020 0.000 0.955 245 E HN 0.660 nan 8.360 nan 0.000 0.455 246 P HA 0.007 nan 4.420 nan 0.000 0.269 246 P C -0.638 176.760 177.300 0.164 0.000 1.209 246 P CA -0.072 63.044 63.100 0.027 0.000 0.776 246 P CB 0.575 32.267 31.700 -0.013 0.000 0.876 247 V N 4.712 124.840 119.914 0.357 0.000 2.459 247 V HA 0.363 4.483 4.120 -0.001 0.000 0.295 247 V C 0.440 176.563 176.094 0.048 0.000 1.029 247 V CA -0.538 61.834 62.300 0.121 0.000 0.874 247 V CB 1.459 33.257 31.823 -0.041 0.000 0.985 247 V HN 0.417 nan 8.190 nan 0.000 0.438 248 R N 4.797 125.301 120.500 0.007 0.000 2.246 248 R HA 0.617 4.957 4.340 -0.001 0.000 0.332 248 R C -0.858 175.424 176.300 -0.030 0.000 0.974 248 R CA -0.172 55.924 56.100 -0.006 0.000 0.837 248 R CB 0.880 31.186 30.300 0.010 0.000 1.145 248 R HN 0.593 nan 8.270 nan 0.000 0.467 249 L N 2.022 123.206 121.223 -0.065 0.000 2.360 249 L HA 0.455 4.795 4.340 -0.001 0.000 0.271 249 L C -0.225 176.641 176.870 -0.008 0.000 1.057 249 L CA -0.948 53.850 54.840 -0.070 0.000 0.803 249 L CB 1.382 43.332 42.059 -0.181 0.000 1.207 249 L HN 0.591 nan 8.230 nan 0.000 0.445 250 H N 2.399 121.423 119.070 -0.076 0.000 2.547 250 H HA 0.512 5.068 4.556 -0.001 0.000 0.342 250 H C -1.332 173.962 175.328 -0.057 0.000 1.048 250 H CA -0.444 55.564 56.048 -0.066 0.000 1.204 250 H CB 1.164 30.890 29.762 -0.061 0.000 1.493 250 H HN 0.353 nan 8.280 nan 0.000 0.511 251 L N 5.129 126.058 121.223 -0.490 0.000 2.316 251 L HA 0.293 4.633 4.340 -0.001 0.000 0.280 251 L C -0.596 176.064 176.870 -0.350 0.000 1.006 251 L CA -0.848 53.814 54.840 -0.297 0.000 0.836 251 L CB 1.397 43.343 42.059 -0.188 0.000 1.221 251 L HN 0.666 nan 8.230 nan 0.000 0.418 252 D N 3.394 123.686 120.400 -0.182 0.000 2.317 252 D HA 0.488 5.128 4.640 -0.001 0.000 0.252 252 D C -0.036 176.213 176.300 -0.085 0.000 1.174 252 D CA 0.243 54.180 54.000 -0.105 0.000 0.866 252 D CB 2.254 43.046 40.800 -0.013 0.000 1.127 252 D HN 0.564 nan 8.370 nan 0.000 0.467 253 A N 1.439 124.209 122.820 -0.084 0.000 2.386 253 A HA 0.798 5.118 4.320 -0.001 0.000 0.308 253 A C -0.794 176.765 177.584 -0.042 0.000 1.128 253 A CA -0.748 51.256 52.037 -0.055 0.000 0.789 253 A CB 1.625 20.593 19.000 -0.053 0.000 1.325 253 A HN 0.507 nan 8.150 nan 0.000 0.437 254 A N -0.003 122.802 122.820 -0.024 0.000 2.292 254 A HA 0.844 5.164 4.320 -0.001 0.000 0.319 254 A C 0.521 178.101 177.584 -0.006 0.000 1.206 254 A CA 0.323 52.347 52.037 -0.023 0.000 0.835 254 A CB 0.135 19.130 19.000 -0.008 0.000 1.164 254 A HN 2.802 nan 8.150 nan 0.000 0.505 255 G N 0.578 109.371 108.800 -0.012 0.000 2.353 255 G HA2 0.423 4.383 3.960 -0.001 0.000 0.615 255 G HA3 0.423 4.383 3.960 -0.001 0.000 0.615 255 G C -0.214 174.681 174.900 -0.008 0.000 1.280 255 G CA -0.232 44.869 45.100 0.002 0.000 1.000 255 G HN 1.877 nan 8.290 nan 0.000 0.516 256 T N -1.227 113.326 114.554 -0.002 0.000 2.856 256 T HA 0.664 5.014 4.350 -0.001 0.000 0.292 256 T C 1.720 176.441 174.700 0.035 0.000 0.980 256 T CA 0.765 62.856 62.100 -0.015 0.000 1.091 256 T CB 1.638 70.490 68.868 -0.027 0.000 0.936 256 T HN 2.158 nan 8.240 nan 0.000 0.503 257 A N 2.805 125.652 122.820 0.045 0.000 1.940 257 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 257 A C 1.740 179.428 177.584 0.173 0.000 1.176 257 A CA 2.017 54.148 52.037 0.157 0.000 0.631 257 A CB -1.060 18.025 19.000 0.141 0.000 0.814 257 A HN 0.960 nan 8.150 nan 0.000 0.446 258 D N -0.375 120.057 120.400 0.052 0.000 2.087 258 D HA -0.128 4.511 4.640 -0.001 0.000 0.192 258 D C 2.127 178.466 176.300 0.065 0.000 0.993 258 D CA 1.691 55.702 54.000 0.018 0.000 0.828 258 D CB -0.404 40.382 40.800 -0.024 0.000 0.968 258 D HN 0.333 nan 8.370 nan 0.000 0.448 259 S N -0.205 115.525 115.700 0.050 0.000 2.374 259 S HA -0.139 4.330 4.470 -0.001 0.000 0.227 259 S C 1.966 176.610 174.600 0.073 0.000 1.037 259 S CA 0.767 58.995 58.200 0.046 0.000 1.024 259 S CB -0.327 62.894 63.200 0.035 0.000 0.861 259 S HN 0.172 nan 8.310 nan 0.000 0.456 260 L N 0.010 121.317 121.223 0.139 0.000 2.027 260 L HA -0.112 4.228 4.340 -0.001 0.000 0.206 260 L C 2.365 179.364 176.870 0.215 0.000 1.074 260 L CA 1.766 56.745 54.840 0.231 0.000 0.745 260 L CB -0.712 41.553 42.059 0.344 0.000 0.898 260 L HN 0.356 nan 8.230 nan 0.000 0.433 261 H N -0.016 119.015 119.070 -0.065 0.000 2.251 261 H HA -0.230 4.326 4.556 -0.000 0.000 0.294 261 H C 2.404 177.515 175.328 -0.362 0.000 1.078 261 H CA 1.987 57.598 56.048 -0.727 0.000 1.246 261 H CB 0.043 29.434 29.762 -0.618 0.000 1.358 261 H HN -0.070 nan 8.280 nan 0.000 0.488 262 R N 0.754 121.200 120.500 -0.090 0.000 2.162 262 R HA -0.226 4.113 4.340 -0.001 0.000 0.245 262 R C 2.666 178.888 176.300 -0.130 0.000 1.129 262 R CA 2.277 58.321 56.100 -0.093 0.000 0.940 262 R CB -0.810 29.483 30.300 -0.011 0.000 0.875 262 R HN 0.524 nan 8.270 nan 0.000 0.437 263 R N -0.560 119.898 120.500 -0.071 0.000 2.091 263 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 263 R C 2.002 178.259 176.300 -0.072 0.000 1.136 263 R CA 1.876 57.947 56.100 -0.047 0.000 0.959 263 R CB -0.467 29.834 30.300 0.001 0.000 0.856 263 R HN 0.306 nan 8.270 nan 0.000 0.437 264 A N 0.565 123.325 122.820 -0.100 0.000 1.845 264 A HA -0.152 4.168 4.320 -0.001 0.000 0.215 264 A C 2.311 179.795 177.584 -0.167 0.000 1.195 264 A CA 1.674 53.656 52.037 -0.092 0.000 0.616 264 A CB -1.140 17.828 19.000 -0.054 0.000 0.832 264 A HN 0.301 nan 8.150 nan 0.000 0.443 265 V N 0.561 120.280 119.914 -0.324 0.000 2.392 265 V HA -0.268 3.852 4.120 -0.001 0.000 0.249 265 V C 1.961 177.960 176.094 -0.158 0.000 1.059 265 V CA 3.029 65.160 62.300 -0.281 0.000 1.051 265 V CB -0.817 30.761 31.823 -0.409 0.000 0.658 265 V HN 0.592 nan 8.190 nan 0.000 0.455 266 D N 0.735 121.054 120.400 -0.136 0.000 2.144 266 D HA -0.050 4.589 4.640 -0.001 0.000 0.199 266 D C 1.974 178.237 176.300 -0.061 0.000 0.984 266 D CA 1.580 55.530 54.000 -0.082 0.000 0.834 266 D CB -0.447 40.313 40.800 -0.066 0.000 0.955 266 D HN 0.566 nan 8.370 nan 0.000 0.465 267 A N -0.133 122.653 122.820 -0.058 0.000 2.255 267 A HA 0.336 4.655 4.320 -0.001 0.000 0.206 267 A C 1.670 179.233 177.584 -0.035 0.000 1.193 267 A CA 1.007 53.022 52.037 -0.037 0.000 0.794 267 A CB -0.829 18.156 19.000 -0.025 0.000 0.794 267 A HN 0.262 nan 8.150 nan 0.000 0.481 268 G N -1.797 106.975 108.800 -0.047 0.000 2.225 268 G HA2 0.040 4.000 3.960 -0.001 0.000 0.267 268 G HA3 0.040 4.000 3.960 -0.001 0.000 0.267 268 G C 0.418 175.298 174.900 -0.032 0.000 1.024 268 G CA 0.564 45.640 45.100 -0.040 0.000 0.784 268 G HN 1.580 nan 8.290 nan 0.000 0.507 269 A N -0.620 122.178 122.820 -0.038 0.000 2.287 269 A HA 0.771 5.090 4.320 -0.001 0.000 0.273 269 A C 0.839 178.409 177.584 -0.022 0.000 1.091 269 A CA -0.216 51.811 52.037 -0.017 0.000 0.817 269 A CB 0.456 19.457 19.000 0.002 0.000 1.069 269 A HN 0.542 nan 8.150 nan 0.000 0.492 270 R N 0.868 121.369 120.500 0.001 0.000 2.248 270 R HA 0.414 4.753 4.340 -0.001 0.000 0.337 270 R C -1.325 174.989 176.300 0.023 0.000 1.106 270 R CA -0.083 56.020 56.100 0.004 0.000 0.959 270 R CB -0.109 30.197 30.300 0.011 0.000 1.075 270 R HN 0.484 nan 8.270 nan 0.000 0.480 271 V N 4.610 124.524 119.914 0.001 0.000 2.398 271 V HA 0.052 4.171 4.120 -0.001 0.000 0.286 271 V C 0.785 176.914 176.094 0.058 0.000 1.026 271 V CA -0.725 61.593 62.300 0.030 0.000 0.868 271 V CB 1.541 33.297 31.823 -0.112 0.000 0.982 271 V HN 0.790 nan 8.190 nan 0.000 0.443 272 D N 3.030 123.496 120.400 0.109 0.000 2.149 272 D HA 0.134 4.773 4.640 -0.001 0.000 0.198 272 D C 0.841 177.194 176.300 0.087 0.000 0.990 272 D CA 1.739 55.792 54.000 0.089 0.000 0.839 272 D CB 0.156 41.015 40.800 0.099 0.000 0.948 272 D HN 0.874 nan 8.370 nan 0.000 0.460 273 G N -1.629 107.249 108.800 0.130 0.000 2.321 273 G HA2 0.378 4.338 3.960 -0.001 0.000 0.296 273 G HA3 0.378 4.338 3.960 -0.001 0.000 0.296 273 G C -3.037 171.957 174.900 0.157 0.000 1.287 273 G CA -0.743 44.429 45.100 0.119 0.000 0.846 273 G HN 0.017 nan 8.290 nan 0.000 0.508 274 P HA 0.299 nan 4.420 nan 0.000 0.271 274 P C -2.547 174.626 177.300 -0.211 0.000 1.233 274 P CA -0.703 62.138 63.100 -0.433 0.000 0.789 274 P CB -0.387 31.124 31.700 -0.315 0.000 0.951 275 P HA 0.044 nan 4.420 nan 0.000 0.270 275 P C -0.745 176.547 177.300 -0.013 0.000 1.221 275 P CA 0.395 63.507 63.100 0.019 0.000 0.788 275 P CB 0.225 31.927 31.700 0.003 0.000 0.904 276 V N 2.120 122.040 119.914 0.009 0.000 2.567 276 V HA 0.278 4.398 4.120 -0.001 0.000 0.298 276 V C 0.155 176.195 176.094 -0.090 0.000 1.047 276 V CA -0.811 61.465 62.300 -0.039 0.000 0.880 276 V CB 1.774 33.585 31.823 -0.020 0.000 1.009 276 V HN 0.421 nan 8.190 nan 0.000 0.429 277 R N 4.259 124.691 120.500 -0.114 0.000 2.404 277 R HA 0.267 4.607 4.340 -0.001 0.000 0.315 277 R C -0.066 176.075 176.300 -0.264 0.000 1.032 277 R CA -0.201 55.800 56.100 -0.165 0.000 0.992 277 R CB 0.400 30.624 30.300 -0.127 0.000 0.959 277 R HN 0.551 nan 8.270 nan 0.000 0.428 278 R N 4.415 124.646 120.500 -0.447 0.000 2.549 278 R HA 0.240 4.580 4.340 -0.001 0.000 0.267 278 R C -1.327 174.539 176.300 -0.724 0.000 1.045 278 R CA -2.215 53.401 56.100 -0.807 0.000 1.115 278 R CB -0.092 29.242 30.300 -1.610 0.000 1.121 278 R HN 0.366 nan 8.270 nan 0.000 0.543 279 P HA -0.120 nan 4.420 nan 0.000 0.216 279 P C 0.527 177.748 177.300 -0.132 0.000 1.153 279 P CA 1.288 64.234 63.100 -0.256 0.000 0.848 279 P CB -0.137 31.529 31.700 -0.057 0.000 0.787 280 W N 0.266 121.574 121.300 0.013 0.000 3.422 280 W HA 0.539 5.199 4.660 -0.001 0.000 0.337 280 W C 0.564 177.097 176.519 0.024 0.000 1.234 280 W CA -0.374 56.981 57.345 0.016 0.000 1.686 280 W CB -1.533 27.930 29.460 0.005 0.000 0.964 280 W HN 0.065 nan 8.180 nan 0.000 0.776 281 G N 1.882 110.629 108.800 -0.088 0.000 2.372 281 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.290 281 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.290 281 G C -0.140 174.733 174.900 -0.045 0.000 0.965 281 G CA 0.098 45.166 45.100 -0.053 0.000 1.263 281 G HN 0.606 nan 8.290 nan 0.000 0.498 282 R N -0.466 119.922 120.500 -0.187 0.000 2.536 282 R HA 0.484 4.823 4.340 -0.001 0.000 0.269 282 R C -0.521 175.699 176.300 -0.134 0.000 1.113 282 R CA -0.496 55.560 56.100 -0.074 0.000 0.948 282 R CB 1.313 31.699 30.300 0.144 0.000 1.237 282 R HN 0.217 nan 8.270 nan 0.000 0.441 283 S N 2.399 118.059 115.700 -0.068 0.000 2.499 283 S HA 0.349 4.819 4.470 -0.001 0.000 0.279 283 S C -0.929 173.666 174.600 -0.008 0.000 1.219 283 S CA -0.523 57.644 58.200 -0.056 0.000 1.062 283 S CB 0.794 63.967 63.200 -0.045 0.000 0.978 283 S HN 0.518 nan 8.310 nan 0.000 0.489 284 E N 2.092 122.298 120.200 0.010 0.000 2.429 284 E HA 0.743 5.093 4.350 -0.001 0.000 0.276 284 E C -1.222 175.446 176.600 0.113 0.000 0.953 284 E CA -0.999 55.404 56.400 0.005 0.000 0.787 284 E CB 1.563 31.279 29.700 0.026 0.000 1.307 284 E HN 0.460 nan 8.360 nan 0.000 0.458 285 F N -1.715 118.263 119.950 0.046 0.000 2.686 285 F HA 0.726 5.253 4.527 -0.001 0.000 0.311 285 F C -1.940 173.896 175.800 0.060 0.000 1.128 285 F CA -1.182 56.859 58.000 0.068 0.000 0.946 285 F CB 1.003 40.087 39.000 0.139 0.000 1.336 285 F HN 0.257 nan 8.300 nan 0.000 0.457 286 V N 3.011 123.119 119.914 0.323 0.000 2.555 286 V HA 0.512 4.632 4.120 -0.001 0.000 0.302 286 V C -0.270 175.968 176.094 0.239 0.000 1.038 286 V CA -0.747 61.649 62.300 0.161 0.000 0.887 286 V CB 1.813 33.696 31.823 0.100 0.000 0.991 286 V HN 0.719 nan 8.190 nan 0.000 0.434 287 I N 3.289 123.947 120.570 0.146 0.000 2.354 287 I HA 0.423 4.593 4.170 -0.001 0.000 0.292 287 I C -0.028 176.129 176.117 0.065 0.000 0.989 287 I CA -0.103 61.276 61.300 0.133 0.000 1.188 287 I CB 1.921 39.999 38.000 0.129 0.000 1.342 287 I HN 0.527 nan 8.210 nan 0.000 0.457 288 T N 7.004 121.591 114.554 0.055 0.000 2.770 288 T HA 0.500 4.850 4.350 -0.001 0.000 0.283 288 T C 0.104 174.820 174.700 0.028 0.000 0.988 288 T CA -0.521 61.599 62.100 0.035 0.000 0.957 288 T CB 0.978 69.861 68.868 0.025 0.000 0.930 288 T HN 0.268 nan 8.240 nan 0.000 0.443 289 L N 4.707 125.950 121.223 0.035 0.000 2.453 289 L HA 0.235 4.575 4.340 -0.001 0.000 0.261 289 L C -1.185 175.683 176.870 -0.003 0.000 1.179 289 L CA -2.070 52.792 54.840 0.037 0.000 0.813 289 L CB 0.545 42.660 42.059 0.094 0.000 1.110 289 L HN 0.388 nan 8.230 nan 0.000 0.466 290 P HA -0.153 nan 4.420 nan 0.000 0.216 290 P C 0.898 178.161 177.300 -0.061 0.000 1.150 290 P CA 1.049 64.136 63.100 -0.022 0.000 0.837 290 P CB 0.266 31.962 31.700 -0.006 0.000 0.786 291 E N -1.535 118.610 120.200 -0.092 0.000 2.265 291 E HA 0.019 4.369 4.350 -0.001 0.000 0.196 291 E C 1.637 178.050 176.600 -0.311 0.000 0.996 291 E CA 1.414 57.692 56.400 -0.203 0.000 0.832 291 E CB -0.769 28.769 29.700 -0.269 0.000 0.756 291 E HN 0.299 nan 8.360 nan 0.000 0.491 292 G N -0.650 107.999 108.800 -0.251 0.000 2.255 292 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.196 292 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.196 292 G C -0.147 174.658 174.900 -0.158 0.000 0.998 292 G CA -0.221 44.765 45.100 -0.190 0.000 0.656 292 G HN 0.253 nan 8.290 nan 0.000 0.490 293 H N 1.697 120.749 119.070 -0.031 0.000 2.972 293 H HA 0.330 4.886 4.556 -0.001 0.000 0.343 293 H C 0.277 175.575 175.328 -0.050 0.000 1.054 293 H CA 0.772 56.789 56.048 -0.052 0.000 1.412 293 H CB 0.507 30.220 29.762 -0.083 0.000 1.385 293 H HN 0.540 nan 8.280 nan 0.000 0.600 294 E N 3.355 123.601 120.200 0.076 0.000 2.165 294 E HA 0.365 4.715 4.350 -0.001 0.000 0.266 294 E C -0.409 176.184 176.600 -0.012 0.000 0.889 294 E CA -0.578 55.839 56.400 0.028 0.000 0.756 294 E CB 1.682 31.399 29.700 0.028 0.000 1.131 294 E HN 0.348 nan 8.360 nan 0.000 0.411 295 L N 2.276 123.479 121.223 -0.034 0.000 2.319 295 L HA 0.428 4.767 4.340 -0.001 0.000 0.281 295 L C 0.199 177.008 176.870 -0.100 0.000 1.005 295 L CA -0.899 53.889 54.840 -0.087 0.000 0.828 295 L CB 1.440 43.425 42.059 -0.124 0.000 1.227 295 L HN 0.432 nan 8.230 nan 0.000 0.415 296 T N 2.041 116.526 114.554 -0.115 0.000 2.799 296 T HA 0.564 4.914 4.350 -0.001 0.000 0.286 296 T C -0.387 174.091 174.700 -0.369 0.000 0.973 296 T CA -0.416 61.580 62.100 -0.174 0.000 1.035 296 T CB 1.284 70.147 68.868 -0.008 0.000 0.932 296 T HN 0.288 nan 8.240 nan 0.000 0.469 297 V N 5.845 125.411 119.914 -0.580 0.000 2.334 297 V HA 0.545 4.664 4.120 -0.001 0.000 0.281 297 V C 0.315 176.104 176.094 -0.508 0.000 1.016 297 V CA -0.763 61.157 62.300 -0.634 0.000 0.832 297 V CB 1.044 32.335 31.823 -0.887 0.000 0.999 297 V HN 1.112 nan 8.190 nan 0.000 0.439 298 S N 4.057 119.553 115.700 -0.340 0.000 2.532 298 S HA 0.966 5.435 4.470 -0.001 0.000 0.301 298 S C -0.390 174.163 174.600 -0.077 0.000 1.083 298 S CA -0.318 57.806 58.200 -0.127 0.000 1.025 298 S CB 2.338 65.584 63.200 0.076 0.000 1.056 298 S HN 1.202 nan 8.310 nan 0.000 0.494 299 A N 2.297 125.099 122.820 -0.031 0.000 2.527 299 A HA 0.887 5.207 4.320 -0.001 0.000 0.293 299 A C -2.267 175.300 177.584 -0.028 0.000 1.117 299 A CA -2.048 49.971 52.037 -0.030 0.000 0.723 299 A CB 0.732 19.717 19.000 -0.026 0.000 1.313 299 A HN 0.583 nan 8.150 nan 0.000 0.411 300 P HA -0.076 nan 4.420 nan 0.000 0.216 300 P C 0.565 177.818 177.300 -0.079 0.000 1.150 300 P CA 2.516 65.588 63.100 -0.046 0.000 0.843 300 P CB -0.311 31.348 31.700 -0.069 0.000 0.787 301 V N 0.000 119.839 119.914 -0.126 0.000 2.409 301 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 301 V CA 0.000 62.187 62.300 -0.189 0.000 1.235 301 V CB 0.000 31.560 31.823 -0.439 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556