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 3lqf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYRTVFRLD GACAAVTGAG SGIGLEICRA FAASGARLIL IDREAAALDR DATA SEQUENCE AAQELGAAVA ARIVADVTDA EAMTAAAAEA EAVAPVSILV NSAGIARLHD DATA SEQUENCE ALETDDATWR QVMAVNVDGM FWASRAFGRA MVARGAGAIV NLGSMSGTIV DATA SEQUENCE NRPQFASSYM ASKGAVHQLT RALAAEWAGR GVRVNALAPG YVATEMTLKM DATA SEQUENCE RERPELFETW LDMTPMGRCG EPSEIAAAAL FLASPAASYV TGAILAVDGG DATA SEQUENCE YTVW 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 0.000 176.078 176.300 -0.370 0.000 1.140 1 M CA 0.000 55.107 55.300 -0.322 0.000 0.988 1 M CB 0.000 32.324 32.600 -0.461 0.000 1.302 2 D N 3.651 123.864 120.400 -0.312 0.000 2.443 2 D HA 0.313 4.952 4.640 -0.001 0.000 0.221 2 D C -0.042 176.146 176.300 -0.186 0.000 1.097 2 D CA 0.123 54.012 54.000 -0.186 0.000 0.865 2 D CB 0.379 41.126 40.800 -0.089 0.000 1.034 2 D HN 0.632 nan 8.370 nan 0.000 0.511 3 Y N 2.105 122.408 120.300 0.004 0.000 2.509 3 Y HA 0.038 4.587 4.550 -0.001 0.000 0.293 3 Y C 2.239 178.195 175.900 0.094 0.000 1.133 3 Y CA 0.605 58.721 58.100 0.028 0.000 1.283 3 Y CB 0.099 38.593 38.460 0.057 0.000 1.001 3 Y HN 0.308 nan 8.280 nan 0.000 0.555 4 R N -0.732 119.888 120.500 0.200 0.000 2.148 4 R HA -0.073 4.266 4.340 -0.001 0.000 0.227 4 R C 1.539 177.926 176.300 0.145 0.000 1.103 4 R CA 1.727 57.925 56.100 0.164 0.000 0.983 4 R CB -0.307 30.056 30.300 0.105 0.000 0.874 4 R HN 0.373 nan 8.270 nan 0.000 0.451 5 T N -3.833 110.775 114.554 0.088 0.000 3.091 5 T HA 0.126 4.475 4.350 -0.001 0.000 0.277 5 T C 1.372 176.078 174.700 0.010 0.000 0.996 5 T CA -0.259 61.876 62.100 0.059 0.000 0.897 5 T CB 0.592 69.469 68.868 0.015 0.000 1.109 5 T HN -0.049 nan 8.240 nan 0.000 0.534 6 V N 0.687 120.570 119.914 -0.052 0.000 2.759 6 V HA 0.113 4.232 4.120 -0.001 0.000 0.256 6 V C 1.323 177.248 176.094 -0.283 0.000 1.080 6 V CA 1.391 63.554 62.300 -0.229 0.000 1.101 6 V CB -0.793 30.813 31.823 -0.363 0.000 0.698 6 V HN 0.645 nan 8.190 nan 0.000 0.477 7 F N 0.215 120.202 119.950 0.061 0.000 2.765 7 F HA 0.308 4.834 4.527 -0.001 0.000 0.302 7 F C 1.403 177.206 175.800 0.005 0.000 1.111 7 F CA -0.217 57.821 58.000 0.062 0.000 1.359 7 F CB -0.109 38.953 39.000 0.104 0.000 1.097 7 F HN 0.003 nan 8.300 nan 0.000 0.577 8 R N 0.893 121.460 120.500 0.111 0.000 2.577 8 R HA 0.402 4.741 4.340 -0.001 0.000 0.269 8 R C 0.235 176.510 176.300 -0.041 0.000 1.084 8 R CA -0.331 55.793 56.100 0.040 0.000 1.163 8 R CB 0.839 31.157 30.300 0.031 0.000 1.100 8 R HN 0.220 nan 8.270 nan 0.000 0.547 9 L N 1.201 122.380 121.223 -0.074 0.000 3.218 9 L HA 0.226 4.565 4.340 -0.001 0.000 0.279 9 L C -0.309 176.513 176.870 -0.080 0.000 1.287 9 L CA -0.341 54.422 54.840 -0.130 0.000 1.024 9 L CB 0.277 42.183 42.059 -0.256 0.000 1.409 9 L HN 0.341 nan 8.230 nan 0.000 0.580 10 D N 1.596 121.967 120.400 -0.047 0.000 2.488 10 D HA 0.116 4.755 4.640 -0.001 0.000 0.238 10 D C 1.295 177.575 176.300 -0.034 0.000 1.138 10 D CA 1.457 55.439 54.000 -0.030 0.000 0.873 10 D CB 1.523 42.312 40.800 -0.019 0.000 1.183 10 D HN 0.427 nan 8.370 nan 0.000 0.458 11 G N 1.297 110.082 108.800 -0.024 0.000 2.184 11 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.264 11 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.264 11 G C 0.448 175.332 174.900 -0.026 0.000 0.975 11 G CA 0.394 45.480 45.100 -0.022 0.000 0.642 11 G HN 0.848 nan 8.290 nan 0.000 0.536 12 A N -0.807 121.990 122.820 -0.038 0.000 2.316 12 A HA 0.645 4.964 4.320 -0.001 0.000 0.284 12 A C 0.576 178.150 177.584 -0.018 0.000 1.115 12 A CA 0.393 52.404 52.037 -0.043 0.000 0.812 12 A CB 1.079 20.027 19.000 -0.087 0.000 1.064 12 A HN 1.632 nan 8.150 nan 0.000 0.489 13 C N 2.571 121.870 119.300 -0.002 0.000 2.298 13 C HA 0.764 5.224 4.460 -0.001 0.000 0.323 13 C C 0.379 175.390 174.990 0.036 0.000 1.284 13 C CA 0.005 59.038 59.018 0.024 0.000 1.577 13 C CB -0.584 27.176 27.740 0.032 0.000 2.249 13 C HN 1.119 nan 8.230 nan 0.000 0.497 14 A N 5.070 127.931 122.820 0.067 0.000 2.287 14 A HA 0.809 5.128 4.320 -0.001 0.000 0.317 14 A C 0.011 177.620 177.584 0.042 0.000 1.220 14 A CA -0.163 51.937 52.037 0.104 0.000 0.835 14 A CB 0.815 19.995 19.000 0.300 0.000 1.180 14 A HN 1.656 nan 8.150 nan 0.000 0.500 15 A N 2.188 124.960 122.820 -0.080 0.000 2.301 15 A HA 0.634 4.953 4.320 -0.001 0.000 0.298 15 A C -0.458 176.986 177.584 -0.234 0.000 1.185 15 A CA -0.325 51.566 52.037 -0.243 0.000 0.830 15 A CB 0.464 19.047 19.000 -0.694 0.000 1.112 15 A HN 1.144 nan 8.150 nan 0.000 0.508 16 V N 2.991 122.794 119.914 -0.185 0.000 2.443 16 V HA 0.452 4.571 4.120 -0.001 0.000 0.293 16 V C 0.486 176.498 176.094 -0.138 0.000 1.021 16 V CA -0.278 61.922 62.300 -0.166 0.000 0.848 16 V CB 1.607 33.326 31.823 -0.173 0.000 0.998 16 V HN 1.085 nan 8.190 nan 0.000 0.424 17 T N 0.611 115.091 114.554 -0.123 0.000 2.913 17 T HA 0.568 4.918 4.350 -0.001 0.000 0.287 17 T C 1.109 175.779 174.700 -0.051 0.000 1.008 17 T CA 0.401 62.462 62.100 -0.064 0.000 1.067 17 T CB 1.428 70.276 68.868 -0.034 0.000 0.996 17 T HN 2.016 nan 8.240 nan 0.000 0.513 18 G N 0.686 109.470 108.800 -0.026 0.000 2.179 18 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.257 18 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.257 18 G C 0.946 175.823 174.900 -0.038 0.000 1.010 18 G CA 0.161 45.247 45.100 -0.023 0.000 0.736 18 G HN 1.494 nan 8.290 nan 0.000 0.513 19 A N -0.336 122.458 122.820 -0.043 0.000 2.067 19 A HA 0.388 4.707 4.320 -0.001 0.000 0.219 19 A C 2.548 180.110 177.584 -0.037 0.000 1.158 19 A CA 2.046 54.050 52.037 -0.055 0.000 0.661 19 A CB -0.393 18.576 19.000 -0.051 0.000 0.801 19 A HN 1.533 nan 8.150 nan 0.000 0.452 20 G N -1.778 107.010 108.800 -0.021 0.000 2.623 20 G HA2 0.314 4.273 3.960 -0.001 0.000 0.214 20 G HA3 0.314 4.273 3.960 -0.001 0.000 0.214 20 G C 0.514 175.408 174.900 -0.010 0.000 1.138 20 G CA 0.976 46.069 45.100 -0.011 0.000 0.794 20 G HN 0.461 nan 8.290 nan 0.000 0.535 21 S N -2.985 112.707 115.700 -0.013 0.000 2.625 21 S HA 0.581 5.051 4.470 -0.001 0.000 0.271 21 S C 0.694 175.287 174.600 -0.012 0.000 1.161 21 S CA 0.425 58.621 58.200 -0.008 0.000 0.820 21 S CB 0.977 64.177 63.200 0.001 0.000 1.137 21 S HN 1.232 nan 8.310 nan 0.000 0.470 22 G N 2.269 111.066 108.800 -0.005 0.000 2.651 22 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.315 22 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.315 22 G C 0.881 175.772 174.900 -0.015 0.000 1.258 22 G CA 0.814 45.913 45.100 -0.002 0.000 1.002 22 G HN 0.775 nan 8.290 nan 0.000 0.551 23 I N 1.799 122.358 120.570 -0.018 0.000 2.252 23 I HA -0.037 4.132 4.170 -0.001 0.000 0.245 23 I C 3.145 179.221 176.117 -0.067 0.000 1.102 23 I CA 1.712 62.992 61.300 -0.033 0.000 1.385 23 I CB -0.825 37.160 38.000 -0.025 0.000 1.064 23 I HN 0.614 nan 8.210 nan 0.000 0.414 24 G N 1.223 109.981 108.800 -0.069 0.000 2.440 24 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 24 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 24 G C 1.640 176.470 174.900 -0.117 0.000 1.154 24 G CA 0.698 45.735 45.100 -0.105 0.000 0.767 24 G HN 0.255 nan 8.290 nan 0.000 0.552 25 L N 0.673 121.851 121.223 -0.074 0.000 2.083 25 L HA 0.062 4.401 4.340 -0.001 0.000 0.209 25 L C 2.522 179.350 176.870 -0.069 0.000 1.083 25 L CA 2.434 57.236 54.840 -0.063 0.000 0.752 25 L CB -0.590 41.449 42.059 -0.034 0.000 0.899 25 L HN 0.304 nan 8.230 nan 0.000 0.433 26 E N -0.253 119.910 120.200 -0.062 0.000 2.107 26 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 26 E C 2.134 178.682 176.600 -0.085 0.000 0.982 26 E CA 1.408 57.779 56.400 -0.049 0.000 0.809 26 E CB -0.314 29.370 29.700 -0.028 0.000 0.756 26 E HN 0.606 nan 8.360 nan 0.000 0.459 27 I N -0.156 120.317 120.570 -0.161 0.000 2.226 27 I HA -0.373 3.796 4.170 -0.001 0.000 0.245 27 I C 2.224 178.081 176.117 -0.433 0.000 1.100 27 I CA 0.882 61.984 61.300 -0.331 0.000 1.374 27 I CB -0.338 37.388 38.000 -0.457 0.000 1.057 27 I HN 0.277 nan 8.210 nan 0.000 0.413 28 C N 0.679 119.798 119.300 -0.302 0.000 2.398 28 C HA -0.187 4.272 4.460 -0.001 0.000 0.276 28 C C 2.901 177.876 174.990 -0.025 0.000 1.222 28 C CA 0.928 59.849 59.018 -0.161 0.000 1.746 28 C CB -1.319 26.363 27.740 -0.097 0.000 2.039 28 C HN 0.435 nan 8.230 nan 0.000 0.470 29 R N 1.103 121.591 120.500 -0.020 0.000 2.096 29 R HA -0.169 4.170 4.340 -0.001 0.000 0.240 29 R C 2.426 178.771 176.300 0.074 0.000 1.139 29 R CA 1.830 57.945 56.100 0.025 0.000 0.952 29 R CB -0.671 29.636 30.300 0.012 0.000 0.854 29 R HN 0.578 nan 8.270 nan 0.000 0.436 30 A N 0.870 123.744 122.820 0.089 0.000 1.908 30 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 30 A C 1.922 179.696 177.584 0.317 0.000 1.181 30 A CA 1.302 53.449 52.037 0.182 0.000 0.627 30 A CB -0.541 18.576 19.000 0.196 0.000 0.818 30 A HN 0.180 nan 8.150 nan 0.000 0.445 31 F N 0.001 119.963 119.950 0.019 0.000 2.163 31 F HA 0.011 4.537 4.527 -0.001 0.000 0.297 31 F C 2.836 178.646 175.800 0.017 0.000 1.094 31 F CA 0.222 58.233 58.000 0.018 0.000 1.290 31 F CB -1.133 37.871 39.000 0.007 0.000 1.017 31 F HN 0.273 nan 8.300 nan 0.000 0.483 32 A N 0.105 123.059 122.820 0.224 0.000 1.883 32 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 32 A C 2.448 180.084 177.584 0.087 0.000 1.186 32 A CA 2.020 54.129 52.037 0.119 0.000 0.624 32 A CB -1.334 17.716 19.000 0.084 0.000 0.822 32 A HN 0.280 nan 8.150 nan 0.000 0.444 33 A N -0.960 121.914 122.820 0.091 0.000 2.019 33 A HA -0.009 4.310 4.320 -0.001 0.000 0.219 33 A C 2.108 179.730 177.584 0.063 0.000 1.164 33 A CA 1.841 53.919 52.037 0.068 0.000 0.644 33 A CB -0.494 18.545 19.000 0.066 0.000 0.805 33 A HN 0.421 nan 8.150 nan 0.000 0.449 34 S N -1.884 113.859 115.700 0.072 0.000 2.577 34 S HA 0.398 4.867 4.470 -0.001 0.000 0.219 34 S C 1.274 175.883 174.600 0.016 0.000 0.962 34 S CA 0.683 58.910 58.200 0.045 0.000 0.921 34 S CB 0.262 63.482 63.200 0.032 0.000 0.789 34 S HN 1.520 nan 8.310 nan 0.000 0.497 35 G N 1.185 110.000 108.800 0.025 0.000 2.176 35 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.232 35 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.232 35 G C 0.176 175.078 174.900 0.003 0.000 0.986 35 G CA -0.203 44.904 45.100 0.012 0.000 0.643 35 G HN 0.796 nan 8.290 nan 0.000 0.522 36 A N 0.519 123.342 122.820 0.006 0.000 2.371 36 A HA 0.740 5.059 4.320 -0.001 0.000 0.257 36 A C 0.760 178.371 177.584 0.045 0.000 1.089 36 A CA -0.123 51.919 52.037 0.007 0.000 0.794 36 A CB 0.442 19.442 19.000 -0.001 0.000 1.029 36 A HN 0.352 nan 8.150 nan 0.000 0.488 37 R N 0.642 121.164 120.500 0.038 0.000 2.457 37 R HA 0.536 4.875 4.340 -0.001 0.000 0.284 37 R C -1.070 175.269 176.300 0.065 0.000 1.024 37 R CA -0.328 55.800 56.100 0.046 0.000 1.025 37 R CB 0.942 31.261 30.300 0.032 0.000 1.063 37 R HN 0.669 nan 8.270 nan 0.000 0.493 38 L N 3.347 124.606 121.223 0.061 0.000 2.346 38 L HA 0.474 4.814 4.340 -0.001 0.000 0.276 38 L C -0.105 176.789 176.870 0.041 0.000 1.006 38 L CA -0.851 54.025 54.840 0.060 0.000 0.817 38 L CB 1.735 43.827 42.059 0.055 0.000 1.272 38 L HN 0.296 nan 8.230 nan 0.000 0.421 39 I N 4.740 125.329 120.570 0.031 0.000 2.307 39 I HA 0.285 4.454 4.170 -0.001 0.000 0.287 39 I C -0.049 176.066 176.117 -0.003 0.000 1.054 39 I CA -0.255 61.062 61.300 0.028 0.000 1.218 39 I CB 0.864 38.900 38.000 0.060 0.000 1.398 39 I HN 0.440 nan 8.210 nan 0.000 0.475 40 L N 7.182 128.409 121.223 0.006 0.000 2.319 40 L HA 0.491 4.831 4.340 -0.001 0.000 0.280 40 L C -0.032 176.839 176.870 0.003 0.000 1.099 40 L CA -0.167 54.667 54.840 -0.009 0.000 0.828 40 L CB 0.709 42.767 42.059 -0.003 0.000 1.150 40 L HN 0.386 nan 8.230 nan 0.000 0.442 41 I N 2.967 123.530 120.570 -0.012 0.000 2.498 41 I HA 0.494 4.664 4.170 -0.001 0.000 0.290 41 I C -0.684 175.437 176.117 0.006 0.000 1.032 41 I CA -0.320 60.987 61.300 0.012 0.000 1.073 41 I CB 2.108 40.120 38.000 0.019 0.000 1.251 41 I HN 0.595 nan 8.210 nan 0.000 0.426 42 D N 3.249 123.661 120.400 0.020 0.000 2.653 42 D HA 0.237 4.876 4.640 -0.001 0.000 0.258 42 D C -0.040 176.276 176.300 0.026 0.000 1.252 42 D CA -0.522 53.489 54.000 0.018 0.000 0.777 42 D CB 2.070 42.875 40.800 0.009 0.000 1.339 42 D HN 0.650 nan 8.370 nan 0.000 0.422 43 R N 0.256 120.772 120.500 0.026 0.000 2.223 43 R HA 0.240 4.579 4.340 -0.001 0.000 0.198 43 R C 0.109 176.422 176.300 0.022 0.000 0.984 43 R CA 0.384 56.501 56.100 0.028 0.000 1.018 43 R CB 0.263 30.582 30.300 0.032 0.000 0.945 43 R HN 0.146 nan 8.270 nan 0.000 0.479 44 E N 1.364 121.575 120.200 0.018 0.000 1.936 44 E HA 0.214 4.564 4.350 -0.001 0.000 0.267 44 E C 0.105 176.713 176.600 0.013 0.000 1.076 44 E CA -0.127 56.282 56.400 0.015 0.000 0.870 44 E CB 1.468 31.176 29.700 0.014 0.000 1.093 44 E HN 0.411 nan 8.360 nan 0.000 0.411 45 A N 2.859 125.687 122.820 0.014 0.000 2.125 45 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 45 A C 2.089 179.680 177.584 0.011 0.000 1.156 45 A CA 1.632 53.677 52.037 0.013 0.000 0.671 45 A CB -0.064 18.944 19.000 0.014 0.000 0.794 45 A HN 0.589 nan 8.150 nan 0.000 0.459 46 A N -0.640 122.186 122.820 0.010 0.000 2.021 46 A HA 0.409 4.728 4.320 -0.001 0.000 0.216 46 A C 2.300 179.888 177.584 0.007 0.000 1.163 46 A CA 1.272 53.314 52.037 0.008 0.000 0.676 46 A CB -0.566 18.439 19.000 0.008 0.000 0.818 46 A HN 0.876 nan 8.150 nan 0.000 0.453 47 A N -0.570 122.254 122.820 0.007 0.000 2.014 47 A HA 0.116 4.435 4.320 -0.001 0.000 0.218 47 A C 1.889 179.475 177.584 0.003 0.000 1.163 47 A CA 1.180 53.219 52.037 0.005 0.000 0.652 47 A CB -0.368 18.636 19.000 0.005 0.000 0.808 47 A HN 0.354 nan 8.150 nan 0.000 0.449 48 L N 0.289 121.515 121.223 0.005 0.000 2.046 48 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 48 L C 1.860 178.733 176.870 0.006 0.000 1.077 48 L CA 1.934 56.777 54.840 0.005 0.000 0.747 48 L CB -1.144 40.920 42.059 0.009 0.000 0.896 48 L HN 0.325 nan 8.230 nan 0.000 0.432 49 D N -0.774 119.630 120.400 0.007 0.000 2.126 49 D HA -0.257 4.382 4.640 -0.001 0.000 0.190 49 D C 2.319 178.623 176.300 0.006 0.000 1.001 49 D CA 1.369 55.373 54.000 0.007 0.000 0.841 49 D CB -0.050 40.754 40.800 0.007 0.000 0.949 49 D HN 0.074 nan 8.370 nan 0.000 0.446 50 R N 0.957 121.460 120.500 0.005 0.000 2.094 50 R HA -0.127 4.213 4.340 -0.001 0.000 0.239 50 R C 1.987 178.289 176.300 0.003 0.000 1.137 50 R CA 2.194 58.297 56.100 0.004 0.000 0.943 50 R CB -0.914 29.389 30.300 0.003 0.000 0.850 50 R HN 0.129 nan 8.270 nan 0.000 0.433 51 A N 0.072 122.893 122.820 0.002 0.000 1.902 51 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 51 A C 2.408 179.995 177.584 0.004 0.000 1.181 51 A CA 1.853 53.890 52.037 -0.001 0.000 0.623 51 A CB -1.105 17.891 19.000 -0.006 0.000 0.818 51 A HN 0.543 nan 8.150 nan 0.000 0.443 52 A N -1.157 121.666 122.820 0.006 0.000 1.969 52 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 52 A C 2.114 179.704 177.584 0.010 0.000 1.169 52 A CA 1.921 53.963 52.037 0.009 0.000 0.635 52 A CB -0.458 18.549 19.000 0.010 0.000 0.810 52 A HN 0.562 nan 8.150 nan 0.000 0.445 53 Q N -0.168 119.637 119.800 0.008 0.000 2.050 53 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 53 Q C 2.016 178.022 176.000 0.009 0.000 0.980 53 Q CA 2.180 57.988 55.803 0.008 0.000 0.840 53 Q CB -0.215 28.527 28.738 0.007 0.000 0.898 53 Q HN 0.769 nan 8.270 nan 0.000 0.424 54 E N -0.712 119.493 120.200 0.009 0.000 2.072 54 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 54 E C 1.671 178.279 176.600 0.013 0.000 0.985 54 E CA 1.016 57.422 56.400 0.010 0.000 0.801 54 E CB 0.011 29.716 29.700 0.008 0.000 0.750 54 E HN 0.390 nan 8.360 nan 0.000 0.452 55 L N -0.238 120.993 121.223 0.014 0.000 2.418 55 L HA 0.142 4.481 4.340 -0.001 0.000 0.218 55 L C 1.635 178.517 176.870 0.020 0.000 1.125 55 L CA 0.270 55.122 54.840 0.019 0.000 0.835 55 L CB -0.559 41.512 42.059 0.020 0.000 0.953 55 L HN 0.309 nan 8.230 nan 0.000 0.454 56 G N 0.964 109.774 108.800 0.017 0.000 2.651 56 G HA2 -0.475 3.484 3.960 -0.001 0.000 0.315 56 G HA3 -0.475 3.484 3.960 -0.001 0.000 0.315 56 G C 1.065 175.975 174.900 0.018 0.000 1.258 56 G CA 0.738 45.848 45.100 0.016 0.000 1.002 56 G HN 0.391 nan 8.290 nan 0.000 0.551 57 A N -0.143 122.688 122.820 0.018 0.000 2.125 57 A HA 0.369 4.688 4.320 -0.001 0.000 0.219 57 A C 2.844 180.442 177.584 0.022 0.000 1.156 57 A CA 2.627 54.675 52.037 0.018 0.000 0.671 57 A CB -0.774 18.236 19.000 0.016 0.000 0.794 57 A HN 2.164 nan 8.150 nan 0.000 0.459 58 A N -0.516 122.320 122.820 0.027 0.000 2.121 58 A HA 0.235 4.554 4.320 -0.001 0.000 0.218 58 A C 0.909 178.514 177.584 0.035 0.000 1.154 58 A CA 0.738 52.796 52.037 0.034 0.000 0.679 58 A CB -0.483 18.544 19.000 0.044 0.000 0.795 58 A HN 0.294 nan 8.150 nan 0.000 0.458 59 V N 0.367 120.299 119.914 0.029 0.000 2.427 59 V HA 0.346 4.465 4.120 -0.001 0.000 0.268 59 V C 1.348 177.457 176.094 0.027 0.000 1.046 59 V CA 0.313 62.629 62.300 0.027 0.000 0.970 59 V CB 0.565 32.401 31.823 0.022 0.000 1.001 59 V HN 0.438 nan 8.190 nan 0.000 0.476 60 A N 4.293 127.132 122.820 0.031 0.000 1.984 60 A HA 0.723 5.042 4.320 -0.001 0.000 0.214 60 A C 1.020 178.623 177.584 0.031 0.000 1.173 60 A CA 0.935 52.990 52.037 0.030 0.000 0.673 60 A CB 0.176 19.196 19.000 0.035 0.000 0.830 60 A HN 1.226 nan 8.150 nan 0.000 0.453 61 A N -0.222 122.619 122.820 0.034 0.000 2.605 61 A HA 0.619 4.938 4.320 -0.001 0.000 0.294 61 A C -1.118 176.486 177.584 0.033 0.000 1.062 61 A CA -0.902 51.156 52.037 0.035 0.000 0.682 61 A CB 0.833 19.860 19.000 0.045 0.000 1.278 61 A HN 0.398 nan 8.150 nan 0.000 0.410 62 R N 1.573 122.091 120.500 0.030 0.000 2.439 62 R HA 0.741 5.080 4.340 -0.001 0.000 0.310 62 R C -1.531 174.790 176.300 0.034 0.000 0.955 62 R CA -0.401 55.715 56.100 0.027 0.000 0.853 62 R CB 1.044 31.356 30.300 0.020 0.000 1.171 62 R HN 0.558 nan 8.270 nan 0.000 0.449 63 I N 2.890 123.485 120.570 0.041 0.000 2.418 63 I HA 0.263 4.432 4.170 -0.001 0.000 0.287 63 I C -0.219 175.925 176.117 0.045 0.000 1.008 63 I CA -1.448 59.882 61.300 0.050 0.000 1.104 63 I CB 2.391 40.439 38.000 0.080 0.000 1.264 63 I HN 0.289 nan 8.210 nan 0.000 0.438 64 V N 5.566 125.502 119.914 0.037 0.000 2.432 64 V HA 0.753 4.872 4.120 -0.001 0.000 0.271 64 V C 0.368 176.486 176.094 0.040 0.000 1.046 64 V CA -0.114 62.206 62.300 0.033 0.000 0.945 64 V CB 0.819 32.657 31.823 0.025 0.000 0.992 64 V HN 0.887 nan 8.190 nan 0.000 0.471 65 A N 3.757 126.605 122.820 0.047 0.000 2.594 65 A HA 0.589 4.908 4.320 -0.001 0.000 0.296 65 A C -1.328 176.292 177.584 0.060 0.000 1.061 65 A CA -0.644 51.426 52.037 0.055 0.000 0.689 65 A CB 1.645 20.690 19.000 0.074 0.000 1.280 65 A HN 0.636 nan 8.150 nan 0.000 0.406 66 D N 1.748 122.185 120.400 0.061 0.000 2.274 66 D HA 0.325 4.964 4.640 -0.001 0.000 0.239 66 D C 1.535 177.897 176.300 0.104 0.000 1.104 66 D CA 0.229 54.272 54.000 0.071 0.000 0.840 66 D CB 1.815 42.651 40.800 0.061 0.000 1.100 66 D HN 0.665 nan 8.370 nan 0.000 0.477 67 V N 2.054 122.039 119.914 0.118 0.000 2.867 67 V HA -0.162 3.958 4.120 -0.001 0.000 0.260 67 V C 1.902 178.161 176.094 0.276 0.000 1.099 67 V CA 2.004 64.408 62.300 0.174 0.000 1.122 67 V CB -1.514 30.390 31.823 0.135 0.000 0.708 67 V HN 0.679 nan 8.190 nan 0.000 0.490 68 T N -2.702 111.989 114.554 0.228 0.000 3.118 68 T HA -0.037 4.312 4.350 -0.001 0.000 0.260 68 T C 0.740 175.597 174.700 0.262 0.000 1.139 68 T CA 0.802 63.087 62.100 0.308 0.000 1.085 68 T CB -0.466 68.516 68.868 0.190 0.000 0.934 68 T HN 0.553 nan 8.240 nan 0.000 0.518 69 D N 0.955 121.433 120.400 0.129 0.000 2.443 69 D HA 0.587 5.226 4.640 -0.001 0.000 0.221 69 D C 1.175 177.387 176.300 -0.147 0.000 1.097 69 D CA -0.227 53.756 54.000 -0.028 0.000 0.865 69 D CB 1.161 41.959 40.800 -0.003 0.000 1.034 69 D HN 0.164 nan 8.370 nan 0.000 0.511 70 A N 4.218 126.735 122.820 -0.505 0.000 1.883 70 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 70 A C 1.887 179.287 177.584 -0.307 0.000 1.186 70 A CA 1.364 52.983 52.037 -0.697 0.000 0.624 70 A CB -0.370 17.784 19.000 -1.410 0.000 0.822 70 A HN 0.677 nan 8.150 nan 0.000 0.444 71 E N -0.431 119.617 120.200 -0.254 0.000 2.085 71 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 71 E C 2.258 178.801 176.600 -0.096 0.000 0.994 71 E CA 1.102 57.412 56.400 -0.150 0.000 0.801 71 E CB -0.279 29.347 29.700 -0.122 0.000 0.743 71 E HN 0.640 nan 8.360 nan 0.000 0.453 72 A N 0.635 123.413 122.820 -0.070 0.000 1.969 72 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 72 A C 2.072 179.657 177.584 0.002 0.000 1.169 72 A CA 1.049 53.072 52.037 -0.023 0.000 0.635 72 A CB -0.193 18.808 19.000 0.003 0.000 0.810 72 A HN 0.120 nan 8.150 nan 0.000 0.445 73 M N -0.412 119.199 119.600 0.018 0.000 2.132 73 M HA -0.079 4.400 4.480 -0.001 0.000 0.263 73 M C 2.174 178.432 176.300 -0.070 0.000 1.065 73 M CA 1.925 57.263 55.300 0.064 0.000 1.122 73 M CB -1.917 30.781 32.600 0.163 0.000 1.365 73 M HN 0.422 nan 8.290 nan 0.000 0.411 74 T N 1.278 115.775 114.554 -0.096 0.000 2.720 74 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 74 T C 1.915 176.515 174.700 -0.165 0.000 1.037 74 T CA 1.697 63.707 62.100 -0.149 0.000 1.144 74 T CB -0.351 68.447 68.868 -0.116 0.000 0.864 74 T HN 0.474 nan 8.240 nan 0.000 0.444 75 A N 1.467 124.221 122.820 -0.111 0.000 1.902 75 A HA 0.183 4.502 4.320 -0.001 0.000 0.217 75 A C 2.674 180.203 177.584 -0.092 0.000 1.181 75 A CA 1.794 53.779 52.037 -0.088 0.000 0.623 75 A CB -1.148 17.821 19.000 -0.052 0.000 0.818 75 A HN 0.505 nan 8.150 nan 0.000 0.443 76 A N -0.090 122.688 122.820 -0.070 0.000 1.908 76 A HA 0.118 4.437 4.320 -0.001 0.000 0.218 76 A C 2.501 179.987 177.584 -0.162 0.000 1.181 76 A CA 2.223 54.257 52.037 -0.005 0.000 0.627 76 A CB -1.007 18.090 19.000 0.163 0.000 0.818 76 A HN 1.067 nan 8.150 nan 0.000 0.445 77 A N -0.268 122.193 122.820 -0.598 0.000 1.898 77 A HA 0.192 4.511 4.320 -0.001 0.000 0.216 77 A C 2.498 179.853 177.584 -0.382 0.000 1.181 77 A CA 2.006 53.446 52.037 -0.995 0.000 0.620 77 A CB -0.971 17.297 19.000 -1.219 0.000 0.819 77 A HN 1.052 nan 8.150 nan 0.000 0.442 78 A N -0.173 122.498 122.820 -0.249 0.000 1.902 78 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 78 A C 1.914 179.448 177.584 -0.082 0.000 1.181 78 A CA 1.671 53.625 52.037 -0.139 0.000 0.623 78 A CB -0.496 18.439 19.000 -0.109 0.000 0.818 78 A HN 0.635 nan 8.150 nan 0.000 0.443 79 E N -0.208 119.954 120.200 -0.063 0.000 2.051 79 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 79 E C 2.372 178.980 176.600 0.013 0.000 0.991 79 E CA 0.979 57.370 56.400 -0.016 0.000 0.799 79 E CB -0.321 29.381 29.700 0.003 0.000 0.748 79 E HN 0.599 nan 8.360 nan 0.000 0.449 80 A N 1.647 124.493 122.820 0.044 0.000 1.883 80 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 80 A C 2.033 179.655 177.584 0.063 0.000 1.186 80 A CA 1.434 53.535 52.037 0.107 0.000 0.624 80 A CB -0.407 18.771 19.000 0.296 0.000 0.822 80 A HN 0.095 nan 8.150 nan 0.000 0.444 81 E N -0.216 119.994 120.200 0.016 0.000 2.153 81 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 81 E C 2.287 178.885 176.600 -0.003 0.000 0.988 81 E CA 1.149 57.549 56.400 0.000 0.000 0.811 81 E CB -0.504 29.172 29.700 -0.040 0.000 0.746 81 E HN 0.594 nan 8.360 nan 0.000 0.466 82 A N 0.756 123.571 122.820 -0.008 0.000 2.019 82 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 82 A C 2.513 180.099 177.584 0.004 0.000 1.164 82 A CA 1.170 53.203 52.037 -0.006 0.000 0.644 82 A CB -0.294 18.700 19.000 -0.010 0.000 0.805 82 A HN 0.127 nan 8.150 nan 0.000 0.449 83 V N -1.484 118.439 119.914 0.015 0.000 2.331 83 V HA 0.356 4.475 4.120 -0.001 0.000 0.242 83 V C 1.139 177.245 176.094 0.019 0.000 1.034 83 V CA 1.391 63.703 62.300 0.020 0.000 1.027 83 V CB -0.787 31.054 31.823 0.030 0.000 0.667 83 V HN 0.764 nan 8.190 nan 0.000 0.457 84 A N -1.246 121.589 122.820 0.026 0.000 2.608 84 A HA 0.687 5.007 4.320 -0.001 0.000 0.292 84 A C -3.174 174.426 177.584 0.026 0.000 1.066 84 A CA -1.222 50.827 52.037 0.021 0.000 0.676 84 A CB 0.839 19.852 19.000 0.022 0.000 1.277 84 A HN 0.105 nan 8.150 nan 0.000 0.413 85 P HA 0.214 nan 4.420 nan 0.000 0.262 85 P C -0.469 176.850 177.300 0.032 0.000 1.199 85 P CA 0.224 63.332 63.100 0.014 0.000 0.763 85 P CB 0.479 32.177 31.700 -0.003 0.000 0.790 86 V N 3.894 123.845 119.914 0.061 0.000 2.408 86 V HA 0.066 4.185 4.120 -0.001 0.000 0.267 86 V C 1.399 177.524 176.094 0.052 0.000 1.047 86 V CA 0.648 63.002 62.300 0.089 0.000 0.937 86 V CB 0.655 32.606 31.823 0.214 0.000 0.999 86 V HN 0.669 nan 8.190 nan 0.000 0.472 87 S N 4.768 120.482 115.700 0.022 0.000 2.511 87 S HA 0.408 4.877 4.470 -0.001 0.000 0.214 87 S C 0.258 174.855 174.600 -0.004 0.000 0.997 87 S CA -0.069 58.129 58.200 -0.003 0.000 0.908 87 S CB 0.150 63.336 63.200 -0.023 0.000 0.803 87 S HN 0.489 nan 8.310 nan 0.000 0.504 88 I N 1.496 122.072 120.570 0.010 0.000 2.619 88 I HA 0.540 4.710 4.170 -0.001 0.000 0.292 88 I C -1.627 174.505 176.117 0.025 0.000 1.100 88 I CA -1.035 60.278 61.300 0.023 0.000 1.043 88 I CB 2.388 40.397 38.000 0.015 0.000 1.239 88 I HN 0.105 nan 8.210 nan 0.000 0.420 89 L N 7.275 128.512 121.223 0.024 0.000 2.385 89 L HA 0.682 5.021 4.340 -0.001 0.000 0.273 89 L C -1.343 175.527 176.870 0.001 0.000 0.990 89 L CA -0.455 54.353 54.840 -0.053 0.000 0.821 89 L CB 1.977 43.999 42.059 -0.063 0.000 1.279 89 L HN 0.316 nan 8.230 nan 0.000 0.412 90 V N 4.564 124.453 119.914 -0.043 0.000 2.384 90 V HA 0.429 4.548 4.120 -0.001 0.000 0.287 90 V C -0.319 175.729 176.094 -0.077 0.000 1.020 90 V CA -0.548 61.727 62.300 -0.041 0.000 0.850 90 V CB 1.500 33.261 31.823 -0.102 0.000 0.987 90 V HN 0.805 nan 8.190 nan 0.000 0.436 91 N N 2.665 121.340 118.700 -0.042 0.000 2.558 91 N HA 0.262 5.001 4.740 -0.001 0.000 0.233 91 N C 0.329 175.819 175.510 -0.035 0.000 1.038 91 N CA -0.128 52.901 53.050 -0.035 0.000 0.934 91 N CB 1.035 39.517 38.487 -0.009 0.000 1.175 91 N HN 0.586 nan 8.380 nan 0.000 0.512 92 S N 1.202 116.875 115.700 -0.045 0.000 2.855 92 S HA 0.387 4.856 4.470 -0.001 0.000 0.249 92 S C -0.239 174.347 174.600 -0.023 0.000 1.033 92 S CA -0.540 57.636 58.200 -0.040 0.000 1.038 92 S CB 0.083 63.244 63.200 -0.066 0.000 0.960 92 S HN 0.565 nan 8.310 nan 0.000 0.548 93 A N 0.676 123.488 122.820 -0.012 0.000 2.274 93 A HA 0.823 5.142 4.320 -0.001 0.000 0.309 93 A C 0.403 177.992 177.584 0.009 0.000 1.226 93 A CA -0.195 51.844 52.037 0.004 0.000 0.853 93 A CB 0.572 19.580 19.000 0.014 0.000 1.146 93 A HN 0.653 nan 8.150 nan 0.000 0.518 94 G N 1.038 109.853 108.800 0.024 0.000 2.702 94 G HA2 0.575 4.534 3.960 -0.001 0.000 0.296 94 G HA3 0.575 4.534 3.960 -0.001 0.000 0.296 94 G C -0.917 174.026 174.900 0.071 0.000 1.463 94 G CA -0.196 44.929 45.100 0.043 0.000 0.890 94 G HN 1.409 nan 8.290 nan 0.000 0.534 95 I N -1.146 119.481 120.570 0.096 0.000 3.002 95 I HA 0.977 5.146 4.170 -0.001 0.000 0.310 95 I C -0.153 176.053 176.117 0.149 0.000 1.087 95 I CA -1.569 59.785 61.300 0.090 0.000 1.017 95 I CB 2.571 40.603 38.000 0.054 0.000 1.226 95 I HN 0.825 nan 8.210 nan 0.000 0.443 96 A N 3.350 126.186 122.820 0.026 0.000 2.371 96 A HA 0.875 5.195 4.320 -0.001 0.000 0.311 96 A C -0.874 176.704 177.584 -0.010 0.000 1.068 96 A CA -0.776 51.207 52.037 -0.089 0.000 0.744 96 A CB 1.422 20.143 19.000 -0.464 0.000 1.239 96 A HN 0.652 nan 8.150 nan 0.000 0.435 97 R N 2.259 122.799 120.500 0.066 0.000 2.513 97 R HA 0.396 4.735 4.340 -0.001 0.000 0.301 97 R C -1.149 175.285 176.300 0.222 0.000 0.968 97 R CA -0.624 55.549 56.100 0.123 0.000 0.872 97 R CB 1.375 31.746 30.300 0.117 0.000 1.177 97 R HN 0.733 nan 8.270 nan 0.000 0.444 98 L N 5.617 126.940 121.223 0.166 0.000 2.410 98 L HA 0.241 4.580 4.340 -0.001 0.000 0.273 98 L C 0.437 177.475 176.870 0.280 0.000 1.144 98 L CA 0.194 55.137 54.840 0.172 0.000 0.863 98 L CB 0.109 42.237 42.059 0.114 0.000 1.140 98 L HN 0.586 nan 8.230 nan 0.000 0.463 99 H N 0.736 119.900 119.070 0.157 0.000 3.086 99 H HA 0.337 4.893 4.556 -0.001 0.000 0.353 99 H C -1.646 173.805 175.328 0.205 0.000 1.134 99 H CA -1.088 55.058 56.048 0.163 0.000 1.248 99 H CB 1.200 31.054 29.762 0.152 0.000 1.878 99 H HN 0.379 nan 8.280 nan 0.000 0.527 100 D N 1.899 122.421 120.400 0.204 0.000 2.350 100 D HA 0.245 4.884 4.640 -0.001 0.000 0.249 100 D C 1.383 177.748 176.300 0.108 0.000 1.119 100 D CA 0.283 54.356 54.000 0.121 0.000 0.886 100 D CB 1.712 42.586 40.800 0.124 0.000 1.195 100 D HN 0.708 nan 8.370 nan 0.000 0.437 101 A N 3.009 125.832 122.820 0.005 0.000 1.892 101 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 101 A C 2.099 179.715 177.584 0.053 0.000 1.188 101 A CA 1.169 53.241 52.037 0.058 0.000 0.631 101 A CB -0.620 18.356 19.000 -0.040 0.000 0.822 101 A HN 0.660 nan 8.150 nan 0.000 0.447 102 L N -0.823 120.403 121.223 0.005 0.000 2.362 102 L HA -0.066 4.273 4.340 -0.001 0.000 0.219 102 L C 1.277 178.165 176.870 0.029 0.000 1.134 102 L CA 0.753 55.594 54.840 0.001 0.000 0.807 102 L CB -0.221 41.828 42.059 -0.016 0.000 0.927 102 L HN 0.344 nan 8.230 nan 0.000 0.447 103 E N -0.731 119.509 120.200 0.067 0.000 2.558 103 E HA 0.141 4.490 4.350 -0.001 0.000 0.205 103 E C 0.047 176.710 176.600 0.104 0.000 1.006 103 E CA 0.036 56.482 56.400 0.077 0.000 0.961 103 E CB 0.561 30.312 29.700 0.085 0.000 1.044 103 E HN 0.136 nan 8.360 nan 0.000 0.465 104 T N 1.712 116.340 114.554 0.123 0.000 2.814 104 T HA 0.042 4.391 4.350 -0.001 0.000 0.297 104 T C 0.104 174.833 174.700 0.047 0.000 0.956 104 T CA -0.153 62.023 62.100 0.125 0.000 1.123 104 T CB 1.280 70.264 68.868 0.193 0.000 0.902 104 T HN -0.014 nan 8.240 nan 0.000 0.528 105 D N 2.465 122.882 120.400 0.029 0.000 2.390 105 D HA -0.008 4.632 4.640 -0.001 0.000 0.249 105 D C 0.549 176.868 176.300 0.030 0.000 1.144 105 D CA -0.468 53.546 54.000 0.023 0.000 0.880 105 D CB 1.008 41.822 40.800 0.024 0.000 1.182 105 D HN 0.421 nan 8.370 nan 0.000 0.451 106 D N 3.256 123.674 120.400 0.031 0.000 2.133 106 D HA -0.219 4.421 4.640 -0.001 0.000 0.192 106 D C 1.773 178.132 176.300 0.098 0.000 1.001 106 D CA 1.680 55.712 54.000 0.053 0.000 0.844 106 D CB -0.267 40.550 40.800 0.030 0.000 0.944 106 D HN 0.553 nan 8.370 nan 0.000 0.447 107 A N 0.071 122.929 122.820 0.064 0.000 1.972 107 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 107 A C 2.365 179.980 177.584 0.051 0.000 1.169 107 A CA 2.099 54.172 52.037 0.060 0.000 0.635 107 A CB -0.830 18.195 19.000 0.041 0.000 0.810 107 A HN 0.242 nan 8.150 nan 0.000 0.446 108 T N -1.289 113.281 114.554 0.026 0.000 2.674 108 T HA -0.177 4.172 4.350 -0.001 0.000 0.265 108 T C 1.600 176.282 174.700 -0.031 0.000 1.039 108 T CA 1.172 63.253 62.100 -0.032 0.000 1.150 108 T CB -0.352 68.444 68.868 -0.119 0.000 0.864 108 T HN 0.697 nan 8.240 nan 0.000 0.427 109 W N 2.650 123.847 121.300 -0.171 0.000 2.315 109 W HA -0.201 4.458 4.660 -0.002 0.000 0.323 109 W C 2.192 178.690 176.519 -0.036 0.000 1.233 109 W CA 1.341 58.624 57.345 -0.103 0.000 1.267 109 W CB -0.335 29.085 29.460 -0.066 0.000 1.160 109 W HN 0.105 nan 8.180 nan 0.000 0.474 110 R N 0.300 120.921 120.500 0.202 0.000 2.091 110 R HA -0.220 4.119 4.340 -0.001 0.000 0.238 110 R C 2.204 178.507 176.300 0.005 0.000 1.136 110 R CA 1.890 58.055 56.100 0.108 0.000 0.959 110 R CB -1.292 29.092 30.300 0.139 0.000 0.856 110 R HN 0.490 nan 8.270 nan 0.000 0.437 111 Q N 0.540 120.343 119.800 0.005 0.000 2.061 111 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 111 Q C 2.065 178.042 176.000 -0.039 0.000 0.984 111 Q CA 1.824 57.626 55.803 -0.001 0.000 0.846 111 Q CB 0.090 28.834 28.738 0.010 0.000 0.902 111 Q HN 0.114 nan 8.270 nan 0.000 0.421 112 V N 0.801 120.661 119.914 -0.090 0.000 2.295 112 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 112 V C 2.472 178.460 176.094 -0.176 0.000 1.049 112 V CA 1.606 63.840 62.300 -0.111 0.000 1.024 112 V CB -0.493 31.257 31.823 -0.122 0.000 0.648 112 V HN 0.473 nan 8.190 nan 0.000 0.447 113 M N -0.170 119.262 119.600 -0.281 0.000 2.117 113 M HA -0.114 4.365 4.480 -0.001 0.000 0.262 113 M C 2.445 178.660 176.300 -0.142 0.000 1.065 113 M CA 2.192 57.332 55.300 -0.267 0.000 1.114 113 M CB -1.483 30.926 32.600 -0.317 0.000 1.361 113 M HN 0.412 nan 8.290 nan 0.000 0.408 114 A N -0.084 122.693 122.820 -0.072 0.000 1.902 114 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 114 A C 2.451 180.037 177.584 0.003 0.000 1.181 114 A CA 1.920 53.958 52.037 0.002 0.000 0.623 114 A CB -0.919 18.118 19.000 0.063 0.000 0.818 114 A HN 0.307 nan 8.150 nan 0.000 0.443 115 V N 0.412 120.322 119.914 -0.006 0.000 2.346 115 V HA -0.165 3.954 4.120 -0.001 0.000 0.244 115 V C 2.142 178.217 176.094 -0.031 0.000 1.037 115 V CA 2.087 64.391 62.300 0.007 0.000 1.029 115 V CB -0.868 30.965 31.823 0.016 0.000 0.663 115 V HN 0.527 nan 8.190 nan 0.000 0.454 116 N N -0.505 118.151 118.700 -0.073 0.000 2.333 116 N HA -0.021 4.718 4.740 -0.001 0.000 0.178 116 N C 1.397 176.830 175.510 -0.128 0.000 1.018 116 N CA 1.033 54.022 53.050 -0.102 0.000 0.882 116 N CB 0.309 38.707 38.487 -0.149 0.000 0.984 116 N HN 0.362 nan 8.380 nan 0.000 0.434 117 V N 0.135 119.958 119.914 -0.152 0.000 2.870 117 V HA 0.059 4.178 4.120 -0.001 0.000 0.232 117 V C 1.268 177.229 176.094 -0.223 0.000 1.161 117 V CA 0.631 62.826 62.300 -0.174 0.000 1.204 117 V CB -0.320 31.387 31.823 -0.192 0.000 1.003 117 V HN -0.017 nan 8.190 nan 0.000 0.499 118 D N 1.629 121.862 120.400 -0.278 0.000 2.104 118 D HA -0.126 4.513 4.640 -0.001 0.000 0.194 118 D C 2.128 177.983 176.300 -0.742 0.000 0.994 118 D CA 1.878 55.540 54.000 -0.563 0.000 0.830 118 D CB -0.641 39.952 40.800 -0.345 0.000 0.959 118 D HN 0.446 nan 8.370 nan 0.000 0.452 119 G N 0.712 109.354 108.800 -0.263 0.000 2.422 119 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 119 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 119 G C 1.587 176.475 174.900 -0.021 0.000 1.146 119 G CA 0.770 45.858 45.100 -0.018 0.000 0.769 119 G HN 0.215 nan 8.290 nan 0.000 0.547 120 M N -0.699 118.863 119.600 -0.064 0.000 2.108 120 M HA -0.008 4.471 4.480 -0.001 0.000 0.261 120 M C 2.239 178.536 176.300 -0.004 0.000 1.066 120 M CA 1.518 56.806 55.300 -0.021 0.000 1.107 120 M CB -0.184 32.397 32.600 -0.033 0.000 1.356 120 M HN 0.230 nan 8.290 nan 0.000 0.406 121 F N -0.079 119.724 119.950 -0.245 0.000 2.113 121 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 121 F C 1.427 177.213 175.800 -0.024 0.000 1.103 121 F CA 1.644 59.506 58.000 -0.230 0.000 1.248 121 F CB -0.788 37.943 39.000 -0.449 0.000 0.999 121 F HN 0.250 nan 8.300 nan 0.000 0.475 122 W N 0.231 121.527 121.300 -0.007 0.000 2.335 122 W HA -0.192 4.467 4.660 -0.001 0.000 0.311 122 W C 2.630 179.112 176.519 -0.062 0.000 1.213 122 W CA 0.786 58.086 57.345 -0.075 0.000 1.274 122 W CB -0.993 28.489 29.460 0.037 0.000 1.148 122 W HN 0.078 nan 8.180 nan 0.000 0.498 123 A N 0.217 123.180 122.820 0.238 0.000 1.898 123 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 123 A C 1.986 179.732 177.584 0.271 0.000 1.181 123 A CA 2.054 54.263 52.037 0.287 0.000 0.620 123 A CB -1.075 18.059 19.000 0.222 0.000 0.819 123 A HN 0.197 nan 8.150 nan 0.000 0.442 124 S N -0.866 114.909 115.700 0.126 0.000 2.368 124 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 124 S C 2.098 176.805 174.600 0.179 0.000 1.030 124 S CA 1.320 59.619 58.200 0.164 0.000 0.999 124 S CB -0.317 62.955 63.200 0.120 0.000 0.844 124 S HN 0.652 nan 8.310 nan 0.000 0.459 125 R N 1.179 121.633 120.500 -0.077 0.000 2.066 125 R HA -0.043 4.296 4.340 -0.001 0.000 0.232 125 R C 2.400 178.698 176.300 -0.003 0.000 1.131 125 R CA 1.282 57.340 56.100 -0.070 0.000 0.955 125 R CB -0.481 29.585 30.300 -0.389 0.000 0.851 125 R HN 0.374 nan 8.270 nan 0.000 0.432 126 A N 0.341 123.155 122.820 -0.010 0.000 1.858 126 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 126 A C 1.952 179.413 177.584 -0.204 0.000 1.190 126 A CA 1.323 53.288 52.037 -0.121 0.000 0.617 126 A CB -0.717 18.184 19.000 -0.165 0.000 0.827 126 A HN 0.382 nan 8.150 nan 0.000 0.443 127 F N 0.015 119.957 119.950 -0.013 0.000 2.293 127 F HA 0.115 4.641 4.527 -0.001 0.000 0.297 127 F C 2.632 178.387 175.800 -0.074 0.000 1.089 127 F CA 0.814 58.799 58.000 -0.026 0.000 1.377 127 F CB -0.642 38.360 39.000 0.003 0.000 1.051 127 F HN 0.287 nan 8.300 nan 0.000 0.511 128 G N -0.115 108.734 108.800 0.082 0.000 2.448 128 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 128 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 128 G C 1.746 176.404 174.900 -0.403 0.000 1.127 128 G CA 0.719 45.691 45.100 -0.214 0.000 0.766 128 G HN 0.239 nan 8.290 nan 0.000 0.552 129 R N 0.571 120.932 120.500 -0.232 0.000 2.094 129 R HA -0.086 4.253 4.340 -0.001 0.000 0.239 129 R C 2.743 178.914 176.300 -0.215 0.000 1.137 129 R CA 1.856 57.825 56.100 -0.219 0.000 0.943 129 R CB -0.442 29.782 30.300 -0.127 0.000 0.850 129 R HN 0.271 nan 8.270 nan 0.000 0.433 130 A N 0.342 123.066 122.820 -0.159 0.000 2.014 130 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 130 A C 2.171 179.675 177.584 -0.133 0.000 1.163 130 A CA 1.178 53.141 52.037 -0.122 0.000 0.652 130 A CB -0.299 18.651 19.000 -0.083 0.000 0.808 130 A HN 0.383 nan 8.150 nan 0.000 0.449 131 M N -0.809 118.693 119.600 -0.163 0.000 2.099 131 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 131 M C 2.084 178.248 176.300 -0.227 0.000 1.067 131 M CA 1.403 56.604 55.300 -0.165 0.000 1.124 131 M CB -0.468 32.036 32.600 -0.160 0.000 1.353 131 M HN 0.228 nan 8.290 nan 0.000 0.410 132 V N 0.562 120.247 119.914 -0.382 0.000 2.343 132 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 132 V C 2.668 178.629 176.094 -0.221 0.000 1.051 132 V CA 2.028 64.085 62.300 -0.405 0.000 1.036 132 V CB -1.287 30.124 31.823 -0.687 0.000 0.654 132 V HN 0.527 nan 8.190 nan 0.000 0.451 133 A N -0.164 122.545 122.820 -0.184 0.000 1.908 133 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 133 A C 2.369 179.900 177.584 -0.088 0.000 1.181 133 A CA 1.943 53.912 52.037 -0.113 0.000 0.627 133 A CB -0.526 18.417 19.000 -0.096 0.000 0.818 133 A HN 0.499 nan 8.150 nan 0.000 0.445 134 R N -1.644 118.801 120.500 -0.091 0.000 2.235 134 R HA 0.085 4.424 4.340 -0.001 0.000 0.213 134 R C 1.305 177.568 176.300 -0.062 0.000 1.059 134 R CA 0.596 56.656 56.100 -0.067 0.000 0.997 134 R CB -0.260 30.004 30.300 -0.061 0.000 0.884 134 R HN 0.761 nan 8.270 nan 0.000 0.462 135 G N 0.259 109.013 108.800 -0.077 0.000 2.176 135 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.252 135 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.252 135 G C -0.223 174.647 174.900 -0.049 0.000 1.024 135 G CA 0.239 45.304 45.100 -0.059 0.000 0.755 135 G HN 0.569 nan 8.290 nan 0.000 0.507 136 A N -1.225 121.559 122.820 -0.060 0.000 2.488 136 A HA 1.081 5.401 4.320 -0.001 0.000 0.295 136 A C 0.197 177.751 177.584 -0.051 0.000 1.045 136 A CA 0.319 52.328 52.037 -0.046 0.000 0.703 136 A CB 1.547 20.523 19.000 -0.041 0.000 1.271 136 A HN 2.260 nan 8.150 nan 0.000 0.400 137 G N -0.521 108.258 108.800 -0.035 0.000 2.355 137 G HA2 0.767 4.726 3.960 -0.001 0.000 0.296 137 G HA3 0.767 4.726 3.960 -0.001 0.000 0.296 137 G C -1.077 173.820 174.900 -0.005 0.000 1.507 137 G CA 0.360 45.445 45.100 -0.025 0.000 0.823 137 G HN 2.141 nan 8.290 nan 0.000 0.569 138 A N 0.331 123.151 122.820 -0.000 0.000 2.398 138 A HA 0.848 5.167 4.320 -0.001 0.000 0.301 138 A C -0.822 176.786 177.584 0.039 0.000 1.041 138 A CA -0.534 51.507 52.037 0.006 0.000 0.711 138 A CB 1.085 20.062 19.000 -0.038 0.000 1.240 138 A HN 0.860 nan 8.150 nan 0.000 0.420 139 I N 2.493 123.100 120.570 0.061 0.000 2.436 139 I HA 0.441 4.610 4.170 -0.001 0.000 0.289 139 I C -0.936 175.214 176.117 0.055 0.000 1.010 139 I CA -0.956 60.390 61.300 0.077 0.000 1.098 139 I CB 2.166 40.244 38.000 0.130 0.000 1.266 139 I HN 0.316 nan 8.210 nan 0.000 0.434 140 V N 5.907 125.857 119.914 0.059 0.000 2.378 140 V HA 0.385 4.504 4.120 -0.001 0.000 0.288 140 V C -0.306 175.803 176.094 0.025 0.000 1.016 140 V CA -0.766 61.562 62.300 0.047 0.000 0.840 140 V CB 1.497 33.373 31.823 0.087 0.000 0.994 140 V HN 0.626 nan 8.190 nan 0.000 0.431 141 N N 4.156 122.863 118.700 0.012 0.000 2.443 141 N HA 0.426 5.165 4.740 -0.001 0.000 0.295 141 N C -0.745 174.765 175.510 -0.001 0.000 1.076 141 N CA -0.628 52.425 53.050 0.003 0.000 0.919 141 N CB 2.233 40.724 38.487 0.005 0.000 1.176 141 N HN 0.390 nan 8.380 nan 0.000 0.487 142 L N 2.549 123.768 121.223 -0.007 0.000 2.356 142 L HA 0.274 4.613 4.340 -0.001 0.000 0.282 142 L C 1.432 178.303 176.870 0.002 0.000 1.132 142 L CA 0.213 55.050 54.840 -0.006 0.000 0.923 142 L CB -0.427 41.625 42.059 -0.013 0.000 1.278 142 L HN 0.608 nan 8.230 nan 0.000 0.436 143 G N 2.560 111.386 108.800 0.044 0.000 2.679 143 G HA2 0.339 4.299 3.960 -0.001 0.000 0.202 143 G HA3 0.339 4.299 3.960 -0.001 0.000 0.202 143 G C -0.356 174.590 174.900 0.077 0.000 1.566 143 G CA -0.064 45.122 45.100 0.143 0.000 1.074 143 G HN 0.513 nan 8.290 nan 0.000 0.564 144 S N -2.340 113.468 115.700 0.181 0.000 2.586 144 S HA 0.198 4.667 4.470 -0.001 0.000 0.277 144 S C 0.957 175.568 174.600 0.018 0.000 1.131 144 S CA 0.265 58.466 58.200 0.001 0.000 0.848 144 S CB 0.883 64.012 63.200 -0.118 0.000 1.091 144 S HN 0.917 nan 8.310 nan 0.000 0.453 145 M N 1.908 121.457 119.600 -0.086 0.000 2.260 145 M HA -0.004 4.475 4.480 -0.001 0.000 0.261 145 M C 1.315 177.544 176.300 -0.117 0.000 1.066 145 M CA 2.237 57.474 55.300 -0.103 0.000 1.082 145 M CB -0.854 31.597 32.600 -0.247 0.000 1.388 145 M HN 0.379 nan 8.290 nan 0.000 0.419 146 S N 0.961 116.566 115.700 -0.158 0.000 2.507 146 S HA 0.032 4.501 4.470 -0.001 0.000 0.235 146 S C 1.816 176.278 174.600 -0.231 0.000 0.988 146 S CA 0.984 59.100 58.200 -0.141 0.000 0.944 146 S CB -0.513 62.674 63.200 -0.022 0.000 0.762 146 S HN 0.814 nan 8.310 nan 0.000 0.526 147 G N 0.502 109.094 108.800 -0.347 0.000 2.880 147 G HA2 0.054 4.014 3.960 -0.001 0.000 0.209 147 G HA3 0.054 4.014 3.960 -0.001 0.000 0.209 147 G C 1.052 175.814 174.900 -0.230 0.000 1.157 147 G CA 0.547 45.292 45.100 -0.591 0.000 0.779 147 G HN 0.475 nan 8.290 nan 0.000 0.539 148 T N 0.284 114.811 114.554 -0.046 0.000 3.085 148 T HA 0.288 4.637 4.350 -0.001 0.000 0.241 148 T C 0.658 175.376 174.700 0.030 0.000 0.988 148 T CA 0.739 62.865 62.100 0.044 0.000 1.117 148 T CB 0.210 69.134 68.868 0.093 0.000 0.978 148 T HN 0.282 nan 8.240 nan 0.000 0.454 149 I N -0.945 119.641 120.570 0.026 0.000 3.436 149 I HA 0.783 4.952 4.170 -0.001 0.000 0.300 149 I C -1.119 175.020 176.117 0.037 0.000 1.131 149 I CA -1.723 59.612 61.300 0.058 0.000 1.001 149 I CB 0.869 38.947 38.000 0.131 0.000 1.305 149 I HN -0.239 nan 8.210 nan 0.000 0.494 150 V N 2.495 122.457 119.914 0.079 0.000 2.444 150 V HA 0.419 4.538 4.120 -0.001 0.000 0.294 150 V C -0.056 176.103 176.094 0.110 0.000 1.022 150 V CA -0.754 61.598 62.300 0.086 0.000 0.850 150 V CB 0.931 32.821 31.823 0.113 0.000 0.992 150 V HN 0.756 nan 8.190 nan 0.000 0.426 151 N N 4.576 123.312 118.700 0.060 0.000 2.344 151 N HA 0.272 5.011 4.740 -0.001 0.000 0.236 151 N C -0.130 175.466 175.510 0.143 0.000 1.279 151 N CA 0.110 53.196 53.050 0.060 0.000 0.882 151 N CB 0.731 39.204 38.487 -0.023 0.000 1.110 151 N HN 0.743 nan 8.380 nan 0.000 0.436 152 R N 0.121 120.744 120.500 0.206 0.000 2.707 152 R HA 0.387 4.727 4.340 -0.001 0.000 0.272 152 R C -2.701 173.759 176.300 0.267 0.000 1.011 152 R CA -1.416 54.777 56.100 0.156 0.000 0.893 152 R CB 1.787 32.181 30.300 0.158 0.000 1.233 152 R HN 0.223 nan 8.270 nan 0.000 0.464 153 P HA -0.059 nan 4.420 nan 0.000 0.245 153 P C -0.451 176.584 177.300 -0.442 0.000 1.203 153 P CA 0.464 63.487 63.100 -0.128 0.000 0.792 153 P CB 0.421 32.056 31.700 -0.108 0.000 0.997 154 Q N 0.802 120.477 119.800 -0.209 0.000 2.394 154 Q HA 0.124 4.463 4.340 -0.001 0.000 0.248 154 Q C -1.103 174.672 176.000 -0.375 0.000 0.992 154 Q CA 0.245 55.884 55.803 -0.274 0.000 0.888 154 Q CB 0.296 29.058 28.738 0.041 0.000 1.257 154 Q HN -0.008 nan 8.270 nan 0.000 0.462 155 F N -0.190 119.784 119.950 0.041 0.000 2.480 155 F HA 0.641 5.167 4.527 -0.002 0.000 0.329 155 F C 0.182 175.912 175.800 -0.116 0.000 1.091 155 F CA -0.891 57.094 58.000 -0.025 0.000 0.972 155 F CB 2.147 41.123 39.000 -0.039 0.000 1.150 155 F HN 0.744 nan 8.300 nan 0.000 0.467 156 A N 0.813 123.654 122.820 0.036 0.000 3.306 156 A HA 0.353 4.672 4.320 -0.001 0.000 0.236 156 A C 0.806 178.392 177.584 0.003 0.000 1.182 156 A CA 0.086 52.062 52.037 -0.103 0.000 1.024 156 A CB -0.682 18.346 19.000 0.048 0.000 1.384 156 A HN 0.697 nan 8.150 nan 0.000 0.751 157 S N 0.312 115.965 115.700 -0.078 0.000 2.383 157 S HA -0.226 4.243 4.470 -0.001 0.000 0.229 157 S C 2.094 176.845 174.600 0.252 0.000 1.030 157 S CA 2.112 60.418 58.200 0.177 0.000 1.002 157 S CB -0.718 62.633 63.200 0.252 0.000 0.829 157 S HN 1.624 nan 8.310 nan 0.000 0.467 158 S N 0.544 116.433 115.700 0.315 0.000 2.382 158 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 158 S C 1.723 176.225 174.600 -0.163 0.000 1.027 158 S CA 0.918 58.943 58.200 -0.290 0.000 0.991 158 S CB -1.078 61.897 63.200 -0.375 0.000 0.823 158 S HN 0.576 nan 8.310 nan 0.000 0.469 159 Y N 2.435 122.694 120.300 -0.069 0.000 2.145 159 Y HA -0.085 4.464 4.550 -0.002 0.000 0.286 159 Y C 2.466 178.289 175.900 -0.129 0.000 1.145 159 Y CA 1.722 59.761 58.100 -0.101 0.000 1.148 159 Y CB -0.363 38.063 38.460 -0.056 0.000 0.981 159 Y HN 0.141 nan 8.280 nan 0.000 0.507 160 M N -0.242 119.358 119.600 -0.000 0.000 2.086 160 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 160 M C 2.496 178.701 176.300 -0.158 0.000 1.067 160 M CA 1.717 56.969 55.300 -0.080 0.000 1.116 160 M CB -2.005 30.609 32.600 0.023 0.000 1.348 160 M HN 0.389 nan 8.290 nan 0.000 0.407 161 A N 0.953 123.709 122.820 -0.106 0.000 1.902 161 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 161 A C 2.497 179.947 177.584 -0.223 0.000 1.181 161 A CA 2.637 54.610 52.037 -0.107 0.000 0.623 161 A CB -1.004 17.983 19.000 -0.022 0.000 0.818 161 A HN 0.632 nan 8.150 nan 0.000 0.443 162 S N -0.561 114.945 115.700 -0.323 0.000 2.383 162 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 162 S C 1.816 176.198 174.600 -0.363 0.000 1.026 162 S CA 1.333 59.329 58.200 -0.340 0.000 0.981 162 S CB -0.199 62.785 63.200 -0.360 0.000 0.818 162 S HN 0.432 nan 8.310 nan 0.000 0.472 163 K N 1.385 121.500 120.400 -0.475 0.000 2.167 163 K HA 0.162 4.482 4.320 -0.001 0.000 0.203 163 K C 2.385 178.635 176.600 -0.584 0.000 1.052 163 K CA 1.063 57.021 56.287 -0.548 0.000 0.956 163 K CB -1.313 30.783 32.500 -0.673 0.000 0.735 163 K HN 0.516 nan 8.250 nan 0.000 0.451 164 G N 1.551 110.099 108.800 -0.420 0.000 2.440 164 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 164 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 164 G C 1.706 176.487 174.900 -0.200 0.000 1.154 164 G CA 1.366 46.289 45.100 -0.295 0.000 0.767 164 G HN 0.370 nan 8.290 nan 0.000 0.552 165 A N -0.001 122.707 122.820 -0.188 0.000 1.902 165 A HA 0.081 4.400 4.320 -0.001 0.000 0.217 165 A C 2.618 180.128 177.584 -0.124 0.000 1.181 165 A CA 1.827 53.778 52.037 -0.144 0.000 0.623 165 A CB -0.640 18.267 19.000 -0.155 0.000 0.818 165 A HN 0.272 nan 8.150 nan 0.000 0.443 166 V N -0.170 119.654 119.914 -0.150 0.000 2.332 166 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 166 V C 2.302 178.427 176.094 0.052 0.000 1.055 166 V CA 2.326 64.584 62.300 -0.069 0.000 1.038 166 V CB -1.179 30.596 31.823 -0.079 0.000 0.651 166 V HN 0.734 nan 8.190 nan 0.000 0.450 167 H N -1.006 118.001 119.070 -0.105 0.000 2.353 167 H HA -0.146 4.409 4.556 -0.002 0.000 0.300 167 H C 2.504 177.785 175.328 -0.079 0.000 1.090 167 H CA 1.272 57.269 56.048 -0.085 0.000 1.327 167 H CB 0.174 29.889 29.762 -0.079 0.000 1.383 167 H HN 0.370 nan 8.280 nan 0.000 0.508 168 Q N 0.751 120.575 119.800 0.040 0.000 2.187 168 Q HA -0.074 4.265 4.340 -0.001 0.000 0.199 168 Q C 2.520 178.488 176.000 -0.054 0.000 0.957 168 Q CA 0.469 56.260 55.803 -0.020 0.000 0.857 168 Q CB -0.163 28.551 28.738 -0.040 0.000 0.929 168 Q HN 0.497 nan 8.270 nan 0.000 0.453 169 L N 0.668 121.855 121.223 -0.060 0.000 2.012 169 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 169 L C 2.024 178.851 176.870 -0.071 0.000 1.073 169 L CA 1.598 56.393 54.840 -0.075 0.000 0.748 169 L CB -0.513 41.509 42.059 -0.061 0.000 0.891 169 L HN 0.166 nan 8.230 nan 0.000 0.431 170 T N -0.006 114.522 114.554 -0.043 0.000 2.624 170 T HA -0.281 4.068 4.350 -0.001 0.000 0.268 170 T C 1.905 176.561 174.700 -0.074 0.000 1.041 170 T CA 2.161 64.233 62.100 -0.047 0.000 1.159 170 T CB -0.289 68.559 68.868 -0.034 0.000 0.863 170 T HN 0.406 nan 8.240 nan 0.000 0.434 171 R N 0.757 121.216 120.500 -0.069 0.000 2.092 171 R HA 0.141 4.480 4.340 -0.001 0.000 0.231 171 R C 2.843 179.082 176.300 -0.102 0.000 1.119 171 R CA 1.070 57.124 56.100 -0.076 0.000 0.970 171 R CB -0.459 29.806 30.300 -0.058 0.000 0.864 171 R HN 0.375 nan 8.270 nan 0.000 0.440 172 A N 1.223 123.973 122.820 -0.117 0.000 1.877 172 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 172 A C 2.118 179.557 177.584 -0.241 0.000 1.186 172 A CA 1.248 53.195 52.037 -0.151 0.000 0.620 172 A CB -0.547 18.365 19.000 -0.147 0.000 0.822 172 A HN 0.184 nan 8.150 nan 0.000 0.443 173 L N -1.001 120.038 121.223 -0.307 0.000 2.156 173 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 173 L C 3.046 179.691 176.870 -0.375 0.000 1.095 173 L CA 0.734 55.222 54.840 -0.586 0.000 0.770 173 L CB -0.613 41.055 42.059 -0.652 0.000 0.914 173 L HN 0.444 nan 8.230 nan 0.000 0.439 174 A N 0.571 123.291 122.820 -0.167 0.000 1.883 174 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 174 A C 2.574 180.126 177.584 -0.054 0.000 1.186 174 A CA 1.902 53.903 52.037 -0.060 0.000 0.624 174 A CB -0.695 18.271 19.000 -0.056 0.000 0.822 174 A HN 0.381 nan 8.150 nan 0.000 0.444 175 A N -0.496 122.270 122.820 -0.090 0.000 1.877 175 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 175 A C 2.038 179.593 177.584 -0.049 0.000 1.186 175 A CA 1.878 53.877 52.037 -0.063 0.000 0.620 175 A CB -0.572 18.387 19.000 -0.069 0.000 0.822 175 A HN 0.675 nan 8.150 nan 0.000 0.443 176 E N -1.909 118.211 120.200 -0.133 0.000 2.150 176 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 176 E C 1.078 177.753 176.600 0.125 0.000 0.985 176 E CA 1.168 57.505 56.400 -0.105 0.000 0.814 176 E CB -0.065 29.450 29.700 -0.309 0.000 0.752 176 E HN 0.786 nan 8.360 nan 0.000 0.466 177 W N -0.890 120.417 121.300 0.011 0.000 3.008 177 W HA 0.467 5.126 4.660 -0.001 0.000 0.355 177 W C 1.691 178.210 176.519 -0.001 0.000 1.095 177 W CA -0.133 57.217 57.345 0.008 0.000 1.738 177 W CB -0.389 29.078 29.460 0.011 0.000 1.091 177 W HN 0.121 nan 8.180 nan 0.000 0.574 178 A N 0.847 123.776 122.820 0.183 0.000 1.908 178 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 178 A C 2.368 180.003 177.584 0.085 0.000 1.181 178 A CA 2.355 54.451 52.037 0.099 0.000 0.627 178 A CB -1.223 17.802 19.000 0.042 0.000 0.818 178 A HN 0.218 nan 8.150 nan 0.000 0.445 179 G N -1.176 107.677 108.800 0.088 0.000 2.470 179 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.220 179 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.220 179 G C 1.452 176.388 174.900 0.059 0.000 1.121 179 G CA 0.667 45.807 45.100 0.067 0.000 0.766 179 G HN 0.552 nan 8.290 nan 0.000 0.553 180 R N -0.527 120.018 120.500 0.075 0.000 2.552 180 R HA 0.330 4.669 4.340 -0.001 0.000 0.314 180 R C 1.412 177.718 176.300 0.010 0.000 1.041 180 R CA 0.360 56.478 56.100 0.031 0.000 1.076 180 R CB 0.420 30.724 30.300 0.008 0.000 1.290 180 R HN 0.256 nan 8.270 nan 0.000 0.563 181 G N 0.485 109.306 108.800 0.034 0.000 2.148 181 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 181 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 181 G C 0.028 174.938 174.900 0.017 0.000 0.981 181 G CA 0.133 45.244 45.100 0.018 0.000 0.670 181 G HN 0.169 nan 8.290 nan 0.000 0.528 182 V N 1.419 121.365 119.914 0.053 0.000 2.347 182 V HA 0.492 4.612 4.120 -0.001 0.000 0.280 182 V C 0.837 177.010 176.094 0.132 0.000 1.021 182 V CA -0.830 61.517 62.300 0.077 0.000 0.847 182 V CB 1.248 33.106 31.823 0.058 0.000 0.990 182 V HN 0.378 nan 8.190 nan 0.000 0.444 183 R N 3.259 123.802 120.500 0.073 0.000 2.410 183 R HA 0.726 5.065 4.340 -0.001 0.000 0.288 183 R C -1.165 175.175 176.300 0.068 0.000 1.051 183 R CA -0.509 55.619 56.100 0.047 0.000 1.021 183 R CB 1.704 31.998 30.300 -0.009 0.000 1.032 183 R HN 0.517 nan 8.270 nan 0.000 0.481 184 V N 3.408 123.349 119.914 0.046 0.000 2.524 184 V HA 0.371 4.490 4.120 -0.001 0.000 0.297 184 V C -0.618 175.471 176.094 -0.008 0.000 1.035 184 V CA -0.953 61.372 62.300 0.041 0.000 0.867 184 V CB 1.674 33.532 31.823 0.057 0.000 1.004 184 V HN 0.812 nan 8.190 nan 0.000 0.426 185 N N 2.145 120.837 118.700 -0.013 0.000 2.525 185 N HA 0.857 5.596 4.740 -0.001 0.000 0.270 185 N C -0.851 174.639 175.510 -0.033 0.000 1.321 185 N CA -0.454 52.575 53.050 -0.035 0.000 0.797 185 N CB 2.860 41.323 38.487 -0.041 0.000 1.529 185 N HN 0.795 nan 8.380 nan 0.000 0.491 186 A N 0.874 123.655 122.820 -0.065 0.000 2.401 186 A HA 0.692 5.011 4.320 -0.001 0.000 0.310 186 A C -0.730 176.806 177.584 -0.081 0.000 1.075 186 A CA -0.588 51.404 52.037 -0.075 0.000 0.746 186 A CB 0.956 19.883 19.000 -0.122 0.000 1.277 186 A HN 0.534 nan 8.150 nan 0.000 0.425 187 L N 1.313 122.511 121.223 -0.042 0.000 2.334 187 L HA 0.575 4.914 4.340 -0.001 0.000 0.277 187 L C 0.622 177.464 176.870 -0.047 0.000 1.075 187 L CA -0.408 54.413 54.840 -0.032 0.000 0.804 187 L CB 1.748 43.808 42.059 0.002 0.000 1.174 187 L HN 0.814 nan 8.230 nan 0.000 0.438 188 A N 4.814 127.601 122.820 -0.056 0.000 2.923 188 A HA 0.569 4.888 4.320 -0.001 0.000 0.343 188 A C -2.462 175.098 177.584 -0.040 0.000 1.199 188 A CA -1.449 50.578 52.037 -0.017 0.000 0.878 188 A CB -0.229 18.755 19.000 -0.026 0.000 1.104 188 A HN 0.317 nan 8.150 nan 0.000 0.483 189 P HA 0.251 nan 4.420 nan 0.000 0.272 189 P C 0.949 178.145 177.300 -0.174 0.000 1.223 189 P CA 0.367 63.417 63.100 -0.084 0.000 0.784 189 P CB 1.020 32.679 31.700 -0.068 0.000 0.923 190 G N 0.698 109.383 108.800 -0.190 0.000 2.546 190 G HA2 0.172 4.131 3.960 -0.001 0.000 0.239 190 G HA3 0.172 4.131 3.960 -0.001 0.000 0.239 190 G C -0.812 173.839 174.900 -0.413 0.000 1.476 190 G CA -0.307 44.575 45.100 -0.364 0.000 1.064 190 G HN 0.327 nan 8.290 nan 0.000 0.561 191 Y N -0.875 119.267 120.300 -0.263 0.000 2.511 191 Y HA 0.363 4.912 4.550 -0.002 0.000 0.332 191 Y C 0.611 176.454 175.900 -0.096 0.000 1.177 191 Y CA 0.068 58.020 58.100 -0.246 0.000 1.422 191 Y CB 0.960 39.240 38.460 -0.300 0.000 1.271 191 Y HN 0.040 nan 8.280 nan 0.000 0.550 192 V N 2.595 122.568 119.914 0.097 0.000 2.604 192 V HA 0.534 4.653 4.120 -0.001 0.000 0.305 192 V C 0.049 176.218 176.094 0.125 0.000 1.043 192 V CA -1.301 61.047 62.300 0.080 0.000 0.888 192 V CB 1.784 33.626 31.823 0.032 0.000 0.995 192 V HN 0.860 nan 8.190 nan 0.000 0.429 193 A N 2.953 125.846 122.820 0.122 0.000 3.074 193 A HA 0.435 4.754 4.320 -0.001 0.000 0.251 193 A C 0.919 178.562 177.584 0.099 0.000 1.695 193 A CA -0.019 52.104 52.037 0.143 0.000 1.343 193 A CB -0.960 18.120 19.000 0.134 0.000 1.078 193 A HN 0.956 nan 8.150 nan 0.000 0.644 194 T N -2.708 111.902 114.554 0.093 0.000 2.899 194 T HA 0.241 4.591 4.350 -0.001 0.000 0.295 194 T C 0.874 175.614 174.700 0.067 0.000 1.033 194 T CA -0.075 62.064 62.100 0.064 0.000 1.084 194 T CB 0.864 69.763 68.868 0.051 0.000 0.979 194 T HN 0.553 nan 8.240 nan 0.000 0.532 195 E N 0.514 120.740 120.200 0.044 0.000 2.136 195 E HA -0.265 4.084 4.350 -0.001 0.000 0.208 195 E C 1.884 178.510 176.600 0.043 0.000 1.035 195 E CA 1.721 58.142 56.400 0.035 0.000 0.838 195 E CB -0.213 29.500 29.700 0.022 0.000 0.748 195 E HN 0.690 nan 8.360 nan 0.000 0.459 196 M N 0.279 119.909 119.600 0.050 0.000 2.117 196 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 196 M C 2.579 178.935 176.300 0.094 0.000 1.065 196 M CA 1.908 57.242 55.300 0.057 0.000 1.114 196 M CB -0.146 32.482 32.600 0.047 0.000 1.361 196 M HN 0.191 nan 8.290 nan 0.000 0.408 197 T N -1.158 113.477 114.554 0.134 0.000 3.043 197 T HA -0.041 4.308 4.350 -0.001 0.000 0.263 197 T C 1.529 176.400 174.700 0.284 0.000 1.094 197 T CA 0.392 62.636 62.100 0.240 0.000 1.127 197 T CB -0.127 68.906 68.868 0.274 0.000 0.905 197 T HN 0.260 nan 8.240 nan 0.000 0.490 198 L N 1.901 123.228 121.223 0.173 0.000 2.275 198 L HA 0.157 4.496 4.340 -0.001 0.000 0.215 198 L C 2.534 179.374 176.870 -0.051 0.000 1.119 198 L CA 1.648 56.531 54.840 0.071 0.000 0.790 198 L CB -0.483 41.603 42.059 0.046 0.000 0.919 198 L HN 0.564 nan 8.230 nan 0.000 0.443 199 K N -1.699 118.698 120.400 -0.005 0.000 2.243 199 K HA -0.091 4.228 4.320 -0.001 0.000 0.201 199 K C 1.264 177.834 176.600 -0.049 0.000 1.051 199 K CA 0.421 56.682 56.287 -0.042 0.000 0.970 199 K CB -0.326 32.165 32.500 -0.014 0.000 0.755 199 K HN 0.062 nan 8.250 nan 0.000 0.465 200 M N 2.449 122.067 119.600 0.030 0.000 3.705 200 M HA 0.075 4.555 4.480 -0.001 0.000 0.191 200 M C 0.232 176.509 176.300 -0.038 0.000 1.570 200 M CA 0.164 55.500 55.300 0.060 0.000 1.714 200 M CB -0.614 32.132 32.600 0.243 0.000 1.148 200 M HN 0.416 nan 8.290 nan 0.000 0.547 201 R N -1.730 118.648 120.500 -0.203 0.000 2.258 201 R HA 0.132 4.472 4.340 -0.001 0.000 0.188 201 R C 0.457 176.564 176.300 -0.322 0.000 0.793 201 R CA 0.290 56.109 56.100 -0.468 0.000 1.301 201 R CB -0.546 29.229 30.300 -0.875 0.000 1.582 201 R HN 0.421 nan 8.270 nan 0.000 0.448 202 E N 1.282 121.361 120.200 -0.202 0.000 2.396 202 E HA -0.089 4.261 4.350 -0.001 0.000 0.200 202 E C -0.207 176.313 176.600 -0.133 0.000 1.023 202 E CA 0.763 57.078 56.400 -0.141 0.000 0.857 202 E CB 0.032 29.676 29.700 -0.094 0.000 0.775 202 E HN 0.266 nan 8.360 nan 0.000 0.525 203 R N 0.467 120.870 120.500 -0.161 0.000 2.505 203 R HA 0.145 4.484 4.340 -0.001 0.000 0.284 203 R C -2.087 174.106 176.300 -0.179 0.000 1.324 203 R CA -1.579 54.429 56.100 -0.154 0.000 1.432 203 R CB 0.933 31.141 30.300 -0.153 0.000 1.107 203 R HN -0.055 nan 8.270 nan 0.000 0.587 204 P HA -0.252 nan 4.420 nan 0.000 0.216 204 P C 1.178 178.406 177.300 -0.121 0.000 1.150 204 P CA 1.161 64.197 63.100 -0.108 0.000 0.837 204 P CB 0.308 31.959 31.700 -0.082 0.000 0.786 205 E N -0.066 120.057 120.200 -0.128 0.000 2.085 205 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 205 E C 1.808 178.286 176.600 -0.204 0.000 0.994 205 E CA 1.348 57.671 56.400 -0.129 0.000 0.801 205 E CB -1.411 28.230 29.700 -0.098 0.000 0.743 205 E HN 0.194 nan 8.360 nan 0.000 0.453 206 L N -0.047 120.987 121.223 -0.316 0.000 2.007 206 L HA -0.004 4.335 4.340 -0.001 0.000 0.205 206 L C 2.587 178.849 176.870 -1.014 0.000 1.073 206 L CA 1.491 55.968 54.840 -0.606 0.000 0.744 206 L CB -1.052 40.606 42.059 -0.669 0.000 0.898 206 L HN 0.049 nan 8.230 nan 0.000 0.435 207 F N 0.584 119.942 119.950 -0.986 0.000 2.134 207 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 207 F C 2.465 178.030 175.800 -0.391 0.000 1.097 207 F CA 1.603 59.088 58.000 -0.858 0.000 1.264 207 F CB -0.091 38.599 39.000 -0.516 0.000 1.001 207 F HN 0.184 nan 8.300 nan 0.000 0.479 208 E N -1.014 119.128 120.200 -0.098 0.000 2.110 208 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 208 E C 2.050 178.622 176.600 -0.046 0.000 0.988 208 E CA 1.782 58.163 56.400 -0.031 0.000 0.804 208 E CB -0.323 29.369 29.700 -0.013 0.000 0.745 208 E HN 0.364 nan 8.360 nan 0.000 0.458 209 T N 0.327 114.829 114.554 -0.088 0.000 2.821 209 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 209 T C 1.222 176.036 174.700 0.190 0.000 1.046 209 T CA 0.972 63.091 62.100 0.031 0.000 1.139 209 T CB -0.216 68.674 68.868 0.036 0.000 0.871 209 T HN 0.281 nan 8.240 nan 0.000 0.454 210 W N 1.613 122.833 121.300 -0.133 0.000 2.335 210 W HA 0.078 4.737 4.660 -0.002 0.000 0.311 210 W C 2.111 178.608 176.519 -0.036 0.000 1.213 210 W CA 0.022 57.277 57.345 -0.150 0.000 1.274 210 W CB -1.535 27.445 29.460 -0.799 0.000 1.148 210 W HN 0.256 nan 8.180 nan 0.000 0.498 211 L N -0.248 121.017 121.223 0.070 0.000 2.017 211 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 211 L C 2.113 179.073 176.870 0.151 0.000 1.073 211 L CA 2.030 56.917 54.840 0.078 0.000 0.745 211 L CB -1.119 40.958 42.059 0.030 0.000 0.894 211 L HN -0.044 nan 8.230 nan 0.000 0.432 212 D N -0.324 120.157 120.400 0.134 0.000 2.218 212 D HA -0.192 4.447 4.640 -0.001 0.000 0.204 212 D C 2.084 178.512 176.300 0.213 0.000 0.976 212 D CA 1.007 55.090 54.000 0.139 0.000 0.853 212 D CB 0.191 41.031 40.800 0.066 0.000 0.939 212 D HN 0.096 nan 8.370 nan 0.000 0.481 213 M N -0.050 119.683 119.600 0.221 0.000 2.561 213 M HA 0.099 4.579 4.480 -0.001 0.000 0.238 213 M C 0.118 176.477 176.300 0.098 0.000 1.131 213 M CA 0.524 55.917 55.300 0.155 0.000 1.046 213 M CB 0.087 32.702 32.600 0.024 0.000 1.532 213 M HN -0.152 nan 8.290 nan 0.000 0.497 214 T N 1.695 116.384 114.554 0.225 0.000 2.756 214 T HA 0.249 4.598 4.350 -0.001 0.000 0.290 214 T C -1.814 172.847 174.700 -0.065 0.000 0.985 214 T CA -1.168 60.994 62.100 0.103 0.000 0.955 214 T CB 1.930 70.929 68.868 0.219 0.000 0.930 214 T HN -0.027 nan 8.240 nan 0.000 0.451 215 P HA -0.071 nan 4.420 nan 0.000 0.216 215 P C 1.486 178.673 177.300 -0.190 0.000 1.150 215 P CA 1.248 63.956 63.100 -0.653 0.000 0.843 215 P CB 0.052 31.195 31.700 -0.929 0.000 0.787 216 M N -2.635 116.891 119.600 -0.124 0.000 2.557 216 M HA 0.083 4.562 4.480 -0.001 0.000 0.259 216 M C 1.202 177.512 176.300 0.018 0.000 1.086 216 M CA 1.189 56.465 55.300 -0.040 0.000 1.096 216 M CB -0.732 31.850 32.600 -0.031 0.000 1.424 216 M HN 0.068 nan 8.290 nan 0.000 0.488 217 G N 2.681 111.509 108.800 0.047 0.000 2.153 217 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.252 217 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.252 217 G C 0.066 175.016 174.900 0.083 0.000 0.994 217 G CA 0.748 45.898 45.100 0.084 0.000 0.698 217 G HN 0.607 nan 8.290 nan 0.000 0.521 218 R N -1.964 118.584 120.500 0.080 0.000 2.710 218 R HA 0.679 5.018 4.340 -0.001 0.000 0.270 218 R C -0.127 176.231 176.300 0.098 0.000 1.021 218 R CA -0.585 55.570 56.100 0.091 0.000 0.889 218 R CB 0.358 30.706 30.300 0.081 0.000 1.243 218 R HN 0.193 nan 8.270 nan 0.000 0.464 219 C N 1.268 120.639 119.300 0.118 0.000 2.656 219 C HA 0.492 4.951 4.460 -0.001 0.000 0.391 219 C C 1.362 176.411 174.990 0.098 0.000 1.300 219 C CA 0.424 59.520 59.018 0.130 0.000 2.302 219 C CB 0.640 28.490 27.740 0.184 0.000 2.655 219 C HN 0.830 nan 8.230 nan 0.000 0.656 220 G N 1.677 110.523 108.800 0.077 0.000 2.432 220 G HA2 0.368 4.327 3.960 -0.001 0.000 0.257 220 G HA3 0.368 4.327 3.960 -0.001 0.000 0.257 220 G C -0.302 174.631 174.900 0.055 0.000 1.238 220 G CA -0.141 44.988 45.100 0.049 0.000 0.838 220 G HN 0.752 nan 8.290 nan 0.000 0.547 221 E N 2.338 122.563 120.200 0.042 0.000 2.343 221 E HA 0.116 4.465 4.350 -0.001 0.000 0.269 221 E C -1.406 175.212 176.600 0.029 0.000 1.047 221 E CA -1.896 54.528 56.400 0.040 0.000 0.874 221 E CB 1.506 31.225 29.700 0.032 0.000 1.033 221 E HN 0.135 nan 8.360 nan 0.000 0.409 222 P HA -0.237 nan 4.420 nan 0.000 0.216 222 P C 1.412 178.718 177.300 0.010 0.000 1.154 222 P CA 2.069 65.178 63.100 0.015 0.000 0.865 222 P CB 0.121 31.829 31.700 0.013 0.000 0.789 223 S N -0.701 115.006 115.700 0.012 0.000 2.419 223 S HA -0.198 4.272 4.470 -0.001 0.000 0.233 223 S C 1.817 176.426 174.600 0.015 0.000 1.016 223 S CA 1.201 59.409 58.200 0.013 0.000 0.974 223 S CB -1.133 62.075 63.200 0.013 0.000 0.786 223 S HN 0.280 nan 8.310 nan 0.000 0.492 224 E N 0.664 120.872 120.200 0.012 0.000 2.152 224 E HA -0.027 4.322 4.350 -0.001 0.000 0.192 224 E C 1.795 178.403 176.600 0.014 0.000 0.983 224 E CA 0.937 57.342 56.400 0.008 0.000 0.818 224 E CB -0.163 29.540 29.700 0.006 0.000 0.758 224 E HN 0.484 nan 8.360 nan 0.000 0.467 225 I N 1.047 121.625 120.570 0.014 0.000 2.286 225 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 225 I C 2.476 178.611 176.117 0.030 0.000 1.104 225 I CA 0.900 62.209 61.300 0.016 0.000 1.397 225 I CB -1.519 36.482 38.000 0.003 0.000 1.072 225 I HN -0.020 nan 8.210 nan 0.000 0.417 226 A N 1.078 123.911 122.820 0.022 0.000 1.933 226 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 226 A C 2.563 180.204 177.584 0.094 0.000 1.175 226 A CA 1.900 53.956 52.037 0.032 0.000 0.628 226 A CB -0.734 18.270 19.000 0.006 0.000 0.814 226 A HN 0.401 nan 8.150 nan 0.000 0.444 227 A N -0.143 122.722 122.820 0.075 0.000 1.933 227 A HA 0.180 4.499 4.320 -0.001 0.000 0.218 227 A C 2.484 180.150 177.584 0.137 0.000 1.175 227 A CA 1.968 54.057 52.037 0.087 0.000 0.628 227 A CB -0.938 18.078 19.000 0.026 0.000 0.814 227 A HN 1.023 nan 8.150 nan 0.000 0.444 228 A N -0.109 122.783 122.820 0.121 0.000 1.902 228 A HA 0.175 4.494 4.320 -0.001 0.000 0.217 228 A C 2.493 180.220 177.584 0.238 0.000 1.181 228 A CA 2.002 54.148 52.037 0.182 0.000 0.623 228 A CB -0.975 18.094 19.000 0.115 0.000 0.818 228 A HN 1.030 nan 8.150 nan 0.000 0.443 229 A N -0.435 122.494 122.820 0.182 0.000 1.902 229 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 229 A C 2.115 179.895 177.584 0.327 0.000 1.181 229 A CA 1.740 53.900 52.037 0.206 0.000 0.623 229 A CB -0.640 18.436 19.000 0.126 0.000 0.818 229 A HN 0.675 nan 8.150 nan 0.000 0.443 230 L N -1.148 120.305 121.223 0.383 0.000 2.012 230 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 230 L C 2.198 179.217 176.870 0.248 0.000 1.073 230 L CA 2.493 57.540 54.840 0.345 0.000 0.748 230 L CB -0.960 41.280 42.059 0.302 0.000 0.891 230 L HN 0.461 nan 8.230 nan 0.000 0.431 231 F N -0.023 120.036 119.950 0.183 0.000 2.065 231 F HA -0.261 4.265 4.527 -0.001 0.000 0.298 231 F C 2.090 177.975 175.800 0.142 0.000 1.112 231 F CA 2.117 60.253 58.000 0.227 0.000 1.212 231 F CB -0.683 38.438 39.000 0.202 0.000 0.975 231 F HN 0.081 nan 8.300 nan 0.000 0.476 232 L N -0.080 121.023 121.223 -0.200 0.000 2.201 232 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 232 L C 2.639 179.380 176.870 -0.215 0.000 1.105 232 L CA 1.019 55.657 54.840 -0.338 0.000 0.775 232 L CB -1.067 40.947 42.059 -0.075 0.000 0.913 232 L HN 0.318 nan 8.230 nan 0.000 0.440 233 A N -0.563 122.202 122.820 -0.092 0.000 2.123 233 A HA 0.001 4.320 4.320 -0.001 0.000 0.214 233 A C 1.466 178.936 177.584 -0.190 0.000 1.152 233 A CA 0.700 52.671 52.037 -0.110 0.000 0.728 233 A CB -0.248 18.682 19.000 -0.117 0.000 0.814 233 A HN 0.445 nan 8.150 nan 0.000 0.464 234 S N -1.096 114.491 115.700 -0.188 0.000 2.693 234 S HA 0.454 4.923 4.470 -0.001 0.000 0.276 234 S C -2.028 172.459 174.600 -0.188 0.000 1.192 234 S CA -1.101 57.000 58.200 -0.165 0.000 0.994 234 S CB 0.941 64.106 63.200 -0.058 0.000 1.012 234 S HN 0.003 nan 8.310 nan 0.000 0.550 235 P HA 0.113 nan 4.420 nan 0.000 0.230 235 P C 1.344 178.531 177.300 -0.189 0.000 1.158 235 P CA 1.147 64.152 63.100 -0.158 0.000 0.769 235 P CB -0.297 31.320 31.700 -0.139 0.000 0.807 236 A N 0.640 123.305 122.820 -0.258 0.000 1.986 236 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 236 A C 2.019 179.537 177.584 -0.110 0.000 1.171 236 A CA 1.921 53.811 52.037 -0.246 0.000 0.640 236 A CB -1.377 17.395 19.000 -0.380 0.000 0.811 236 A HN 0.241 nan 8.150 nan 0.000 0.451 237 A N 0.173 122.793 122.820 -0.333 0.000 2.532 237 A HA 0.383 4.702 4.320 -0.001 0.000 0.273 237 A C 1.792 179.282 177.584 -0.158 0.000 1.342 237 A CA 0.830 52.623 52.037 -0.407 0.000 0.929 237 A CB -0.816 17.680 19.000 -0.840 0.000 1.051 237 A HN 0.834 nan 8.150 nan 0.000 0.521 238 S N -1.322 114.335 115.700 -0.072 0.000 2.440 238 S HA -0.198 4.271 4.470 -0.001 0.000 0.238 238 S C 1.278 175.942 174.600 0.107 0.000 1.010 238 S CA 1.368 59.564 58.200 -0.006 0.000 0.972 238 S CB -0.509 62.683 63.200 -0.013 0.000 0.774 238 S HN 0.612 nan 8.310 nan 0.000 0.501 239 Y N 1.534 121.813 120.300 -0.034 0.000 2.507 239 Y HA 0.491 5.040 4.550 -0.001 0.000 0.254 239 Y C -0.117 175.781 175.900 -0.003 0.000 1.171 239 Y CA -1.282 56.813 58.100 -0.009 0.000 1.238 239 Y CB 0.455 38.921 38.460 0.010 0.000 1.148 239 Y HN 0.061 nan 8.280 nan 0.000 0.525 240 V N 1.101 120.996 119.914 -0.031 0.000 2.348 240 V HA 0.435 4.554 4.120 -0.001 0.000 0.270 240 V C 0.109 176.139 176.094 -0.106 0.000 1.037 240 V CA -0.143 62.111 62.300 -0.078 0.000 0.872 240 V CB 1.005 32.798 31.823 -0.051 0.000 1.002 240 V HN 0.195 nan 8.190 nan 0.000 0.464 241 T N 2.978 117.457 114.554 -0.126 0.000 2.923 241 T HA 0.587 4.936 4.350 -0.001 0.000 0.311 241 T C 0.652 175.300 174.700 -0.087 0.000 1.183 241 T CA 0.578 62.623 62.100 -0.091 0.000 1.020 241 T CB 1.466 70.290 68.868 -0.074 0.000 1.165 241 T HN 1.410 nan 8.240 nan 0.000 0.482 242 G N 1.768 110.528 108.800 -0.067 0.000 2.168 242 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.257 242 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.257 242 G C 0.351 175.207 174.900 -0.072 0.000 0.997 242 G CA 0.421 45.480 45.100 -0.069 0.000 0.708 242 G HN 1.270 nan 8.290 nan 0.000 0.520 243 A N 0.078 122.857 122.820 -0.068 0.000 2.327 243 A HA 0.715 5.035 4.320 -0.001 0.000 0.283 243 A C 0.323 177.851 177.584 -0.093 0.000 1.127 243 A CA -0.353 51.646 52.037 -0.063 0.000 0.810 243 A CB 0.494 19.478 19.000 -0.027 0.000 1.066 243 A HN 0.590 nan 8.150 nan 0.000 0.492 244 I N 3.224 123.721 120.570 -0.121 0.000 2.330 244 I HA 0.220 4.389 4.170 -0.001 0.000 0.286 244 I C -0.583 175.456 176.117 -0.129 0.000 1.025 244 I CA -0.431 60.742 61.300 -0.211 0.000 1.197 244 I CB 0.730 38.523 38.000 -0.345 0.000 1.358 244 I HN 0.525 nan 8.210 nan 0.000 0.467 245 L N 6.967 128.137 121.223 -0.089 0.000 2.262 245 L HA 0.688 5.028 4.340 -0.001 0.000 0.288 245 L C 0.345 177.193 176.870 -0.037 0.000 1.035 245 L CA -0.236 54.589 54.840 -0.025 0.000 0.820 245 L CB 1.101 43.188 42.059 0.047 0.000 1.204 245 L HN 0.648 nan 8.230 nan 0.000 0.424 246 A N 4.853 127.653 122.820 -0.034 0.000 2.409 246 A HA 0.599 4.918 4.320 -0.001 0.000 0.262 246 A C -0.401 177.168 177.584 -0.024 0.000 1.113 246 A CA -0.312 51.707 52.037 -0.031 0.000 0.790 246 A CB 0.389 19.375 19.000 -0.023 0.000 1.046 246 A HN 0.660 nan 8.150 nan 0.000 0.496 247 V N 3.872 123.769 119.914 -0.028 0.000 2.467 247 V HA 0.254 4.373 4.120 -0.001 0.000 0.260 247 V C -0.822 175.252 176.094 -0.034 0.000 0.963 247 V CA -0.108 62.177 62.300 -0.024 0.000 0.856 247 V CB 0.688 32.504 31.823 -0.011 0.000 1.087 247 V HN 1.030 nan 8.190 nan 0.000 0.467 248 D N 1.000 121.381 120.400 -0.031 0.000 2.636 248 D HA 0.210 4.849 4.640 -0.001 0.000 0.270 248 D C 1.306 177.611 176.300 0.008 0.000 1.430 248 D CA 0.275 54.259 54.000 -0.026 0.000 0.796 248 D CB 0.498 41.282 40.800 -0.027 0.000 1.117 248 D HN 0.624 nan 8.370 nan 0.000 0.480 249 G N 0.312 109.102 108.800 -0.017 0.000 2.233 249 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.270 249 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.270 249 G C 1.264 176.107 174.900 -0.095 0.000 1.011 249 G CA 0.758 45.837 45.100 -0.035 0.000 0.762 249 G HN 1.508 nan 8.290 nan 0.000 0.511 250 G N -2.120 106.620 108.800 -0.101 0.000 2.157 250 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.239 250 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.239 250 G C 0.886 175.669 174.900 -0.194 0.000 0.982 250 G CA 1.207 46.187 45.100 -0.199 0.000 0.650 250 G HN 1.403 nan 8.290 nan 0.000 0.527 251 Y N 2.194 122.398 120.300 -0.159 0.000 2.114 251 Y HA -0.171 4.378 4.550 -0.000 0.000 0.282 251 Y C 3.041 178.921 175.900 -0.034 0.000 1.165 251 Y CA 3.257 61.309 58.100 -0.081 0.000 1.148 251 Y CB -0.253 38.170 38.460 -0.062 0.000 0.972 251 Y HN 0.501 nan 8.280 nan 0.000 0.504 252 T N -3.047 111.621 114.554 0.191 0.000 3.160 252 T HA -0.006 4.343 4.350 -0.001 0.000 0.257 252 T C 1.708 176.437 174.700 0.048 0.000 1.147 252 T CA 0.800 62.985 62.100 0.141 0.000 1.064 252 T CB -0.663 68.267 68.868 0.103 0.000 0.949 252 T HN 0.151 nan 8.240 nan 0.000 0.526 253 V N -0.622 119.269 119.914 -0.039 0.000 2.407 253 V HA 0.091 4.210 4.120 -0.001 0.000 0.245 253 V C 1.576 177.697 176.094 0.044 0.000 1.041 253 V CA 0.330 62.591 62.300 -0.065 0.000 1.040 253 V CB -0.462 31.239 31.823 -0.204 0.000 0.671 253 V HN 0.520 nan 8.190 nan 0.000 0.455 254 W N 0.000 121.262 121.300 -0.063 0.000 2.388 254 W HA 0.000 4.660 4.660 0.000 0.000 0.303 254 W CA 0.000 57.298 57.345 -0.078 0.000 1.226 254 W CB 0.000 29.380 29.460 -0.133 0.000 1.126 254 W HN 0.000 nan 8.180 nan 0.000 0.535