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 3c17_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE ECPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAARKEXX XXXXXXGAPL DEKQKMGAVG AVALDLDGNL AAATSTGGMT DATA SEQUENCE NKLPGRVGDS PLVGAGCYAN NASVAVSCTG TGEVFIRALA AYDIAALMDY DATA SEQUENCE GGLSLAEACE RVVMEKLPAL GGSGGLIAID HEGNVALPFN TEGMYRAWGY DATA SEQUENCE AGDTPTTGIY REK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.931 174.900 0.051 0.000 0.946 2 G CA 0.000 45.117 45.100 0.028 0.000 0.502 3 K N -1.652 118.784 120.400 0.060 0.000 3.426 3 K HA -0.185 4.134 4.320 -0.001 0.000 0.315 3 K C 0.671 177.397 176.600 0.209 0.000 1.293 3 K CA 1.326 57.685 56.287 0.120 0.000 0.955 3 K CB -2.189 30.359 32.500 0.080 0.000 1.238 3 K HN 1.686 nan 8.250 nan 0.000 0.441 4 A N 0.833 123.751 122.820 0.163 0.000 2.498 4 A HA 0.498 4.817 4.320 -0.001 0.000 0.239 4 A C 0.172 177.868 177.584 0.186 0.000 1.068 4 A CA 0.444 52.565 52.037 0.139 0.000 0.766 4 A CB 1.213 20.267 19.000 0.091 0.000 1.003 4 A HN 0.851 nan 8.150 nan 0.000 0.497 5 V N 3.511 123.478 119.914 0.087 0.000 3.077 5 V HA 0.693 4.813 4.120 -0.001 0.000 0.299 5 V C -1.202 174.871 176.094 -0.034 0.000 1.276 5 V CA -0.620 61.659 62.300 -0.035 0.000 0.993 5 V CB 1.969 33.622 31.823 -0.284 0.000 1.076 5 V HN 1.039 nan 8.190 nan 0.000 0.434 6 I N 4.632 125.180 120.570 -0.036 0.000 2.730 6 I HA 0.940 5.109 4.170 -0.001 0.000 0.298 6 I C -0.493 175.646 176.117 0.037 0.000 1.089 6 I CA -0.359 60.938 61.300 -0.004 0.000 1.041 6 I CB 2.002 40.002 38.000 0.000 0.000 1.235 6 I HN 0.982 nan 8.210 nan 0.000 0.423 7 A N 7.736 130.579 122.820 0.038 0.000 2.435 7 A HA 0.861 5.180 4.320 -0.001 0.000 0.304 7 A C -1.078 176.530 177.584 0.040 0.000 1.064 7 A CA -0.631 51.457 52.037 0.086 0.000 0.727 7 A CB 1.498 20.534 19.000 0.060 0.000 1.284 7 A HN 0.776 nan 8.150 nan 0.000 0.415 8 I N -0.869 119.726 120.570 0.041 0.000 2.969 8 I HA 0.911 5.081 4.170 -0.001 0.000 0.307 8 I C -0.779 175.334 176.117 -0.007 0.000 1.149 8 I CA -0.967 60.307 61.300 -0.045 0.000 1.008 8 I CB 2.455 40.395 38.000 -0.100 0.000 1.232 8 I HN 0.978 nan 8.210 nan 0.000 0.435 9 H N 0.963 119.975 119.070 -0.097 0.000 2.985 9 H HA 0.804 5.359 4.556 -0.001 0.000 0.360 9 H C -0.536 174.641 175.328 -0.253 0.000 1.221 9 H CA -0.711 55.258 56.048 -0.131 0.000 1.121 9 H CB 1.968 31.687 29.762 -0.072 0.000 1.854 9 H HN 0.829 nan 8.280 nan 0.000 0.551 10 G N -0.280 108.463 108.800 -0.096 0.000 4.299 10 G HA2 0.568 4.527 3.960 -0.001 0.000 0.290 10 G HA3 0.568 4.527 3.960 -0.001 0.000 0.290 10 G C 0.119 175.151 174.900 0.219 0.000 1.019 10 G CA -0.023 44.846 45.100 -0.384 0.000 0.790 10 G HN 1.272 nan 8.290 nan 0.000 0.452 11 G N -1.151 107.863 108.800 0.356 0.000 2.440 11 G HA2 0.508 4.467 3.960 -0.001 0.000 0.684 11 G HA3 0.508 4.467 3.960 -0.001 0.000 0.684 11 G C -0.546 174.389 174.900 0.057 0.000 1.309 11 G CA -0.269 44.983 45.100 0.252 0.000 0.931 11 G HN 1.438 nan 8.290 nan 0.000 0.612 12 A N -0.739 122.052 122.820 -0.047 0.000 2.479 12 A HA 1.281 5.601 4.320 -0.001 0.000 0.296 12 A C 0.549 178.070 177.584 -0.105 0.000 1.121 12 A CA 0.383 52.325 52.037 -0.158 0.000 0.743 12 A CB 1.662 20.596 19.000 -0.110 0.000 1.323 12 A HN 2.887 nan 8.150 nan 0.000 0.415 13 G N -1.565 107.166 108.800 -0.116 0.000 2.317 13 G HA2 0.639 4.599 3.960 -0.001 0.000 0.293 13 G HA3 0.639 4.599 3.960 -0.001 0.000 0.293 13 G C -0.548 174.334 174.900 -0.030 0.000 1.287 13 G CA 0.160 45.229 45.100 -0.052 0.000 0.850 13 G HN 1.917 nan 8.290 nan 0.000 0.515 14 A N -0.570 122.250 122.820 0.000 0.000 2.340 14 A HA 0.717 5.037 4.320 -0.001 0.000 0.268 14 A C 0.326 177.922 177.584 0.020 0.000 1.100 14 A CA -0.341 51.707 52.037 0.018 0.000 0.803 14 A CB 0.154 19.166 19.000 0.020 0.000 1.043 14 A HN 0.774 nan 8.150 nan 0.000 0.488 15 I N 1.629 122.218 120.570 0.033 0.000 2.471 15 I HA 0.105 4.274 4.170 -0.001 0.000 0.286 15 I C 0.508 176.624 176.117 -0.001 0.000 1.079 15 I CA 0.364 61.691 61.300 0.045 0.000 1.398 15 I CB 1.346 39.332 38.000 -0.023 0.000 1.403 15 I HN 0.583 nan 8.210 nan 0.000 0.530 16 S N 5.548 121.271 115.700 0.038 0.000 2.711 16 S HA 0.167 4.636 4.470 -0.001 0.000 0.247 16 S C 1.417 176.018 174.600 0.002 0.000 1.079 16 S CA -0.608 57.601 58.200 0.015 0.000 1.050 16 S CB 0.008 63.232 63.200 0.040 0.000 0.885 16 S HN 0.613 nan 8.310 nan 0.000 0.498 17 R N 2.301 122.731 120.500 -0.117 0.000 2.103 17 R HA -0.129 4.210 4.340 -0.001 0.000 0.242 17 R C 2.110 178.366 176.300 -0.074 0.000 1.142 17 R CA 1.759 57.764 56.100 -0.160 0.000 0.960 17 R CB -0.418 29.526 30.300 -0.594 0.000 0.858 17 R HN 0.425 nan 8.270 nan 0.000 0.439 18 A N 0.366 123.136 122.820 -0.083 0.000 2.076 18 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 18 A C 1.637 179.214 177.584 -0.012 0.000 1.160 18 A CA 1.228 53.238 52.037 -0.044 0.000 0.653 18 A CB -0.135 18.838 19.000 -0.044 0.000 0.801 18 A HN 0.415 nan 8.150 nan 0.000 0.455 19 Q N -1.091 118.709 119.800 0.001 0.000 2.319 19 Q HA 0.243 4.582 4.340 -0.001 0.000 0.202 19 Q C 0.098 176.118 176.000 0.034 0.000 0.896 19 Q CA 0.229 56.043 55.803 0.018 0.000 0.942 19 Q CB 0.047 28.797 28.738 0.022 0.000 1.083 19 Q HN 0.511 nan 8.270 nan 0.000 0.510 20 M N 1.002 120.627 119.600 0.043 0.000 2.367 20 M HA 0.266 4.746 4.480 -0.001 0.000 0.339 20 M C 0.521 176.857 176.300 0.061 0.000 1.177 20 M CA -0.425 54.915 55.300 0.066 0.000 1.068 20 M CB 1.490 34.152 32.600 0.103 0.000 1.602 20 M HN -0.053 nan 8.290 nan 0.000 0.457 21 S N 1.258 116.997 115.700 0.065 0.000 2.672 21 S HA 0.353 4.823 4.470 -0.001 0.000 0.276 21 S C 0.835 175.481 174.600 0.077 0.000 1.207 21 S CA -0.791 57.445 58.200 0.060 0.000 1.002 21 S CB 1.165 64.396 63.200 0.052 0.000 0.998 21 S HN 0.676 nan 8.310 nan 0.000 0.542 22 L N 0.992 122.257 121.223 0.069 0.000 2.046 22 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 22 L C 2.590 179.508 176.870 0.079 0.000 1.077 22 L CA 1.855 56.742 54.840 0.079 0.000 0.747 22 L CB -1.087 41.010 42.059 0.063 0.000 0.896 22 L HN 0.752 nan 8.230 nan 0.000 0.432 23 Q N -0.392 119.447 119.800 0.064 0.000 2.135 23 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 23 Q C 2.231 178.278 176.000 0.079 0.000 0.981 23 Q CA 1.955 57.794 55.803 0.059 0.000 0.856 23 Q CB -0.330 28.434 28.738 0.043 0.000 0.902 23 Q HN 0.697 nan 8.270 nan 0.000 0.425 24 Q N 0.345 120.202 119.800 0.096 0.000 2.050 24 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 24 Q C 2.006 178.139 176.000 0.222 0.000 0.980 24 Q CA 1.283 57.172 55.803 0.144 0.000 0.840 24 Q CB -0.051 28.770 28.738 0.138 0.000 0.898 24 Q HN 0.472 nan 8.270 nan 0.000 0.424 25 E N 0.578 120.880 120.200 0.171 0.000 2.085 25 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 25 E C 2.012 178.726 176.600 0.189 0.000 0.994 25 E CA 0.898 57.399 56.400 0.168 0.000 0.801 25 E CB -0.117 29.665 29.700 0.136 0.000 0.743 25 E HN 0.308 nan 8.360 nan 0.000 0.453 26 L N 0.728 122.030 121.223 0.133 0.000 2.131 26 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 26 L C 2.442 179.362 176.870 0.083 0.000 1.092 26 L CA 0.696 55.594 54.840 0.096 0.000 0.759 26 L CB -0.359 41.738 42.059 0.064 0.000 0.903 26 L HN 0.094 nan 8.230 nan 0.000 0.435 27 R N -0.439 120.110 120.500 0.082 0.000 2.081 27 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 27 R C 2.104 178.359 176.300 -0.074 0.000 1.131 27 R CA 1.568 57.654 56.100 -0.023 0.000 0.960 27 R CB -1.032 29.215 30.300 -0.089 0.000 0.856 27 R HN 0.392 nan 8.270 nan 0.000 0.436 28 Y N 0.566 120.840 120.300 -0.043 0.000 2.200 28 Y HA -0.091 4.459 4.550 -0.001 0.000 0.290 28 Y C 2.459 178.396 175.900 0.063 0.000 1.137 28 Y CA 0.685 58.771 58.100 -0.023 0.000 1.163 28 Y CB -0.187 38.269 38.460 -0.006 0.000 0.988 28 Y HN -0.114 nan 8.280 nan 0.000 0.518 29 I N 0.396 121.088 120.570 0.203 0.000 2.226 29 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 29 I C 2.004 178.167 176.117 0.076 0.000 1.100 29 I CA 1.603 62.977 61.300 0.123 0.000 1.374 29 I CB -1.175 36.876 38.000 0.086 0.000 1.057 29 I HN 0.358 nan 8.210 nan 0.000 0.413 30 E N 0.963 121.194 120.200 0.051 0.000 2.077 30 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 30 E C 2.362 178.972 176.600 0.018 0.000 0.989 30 E CA 1.439 57.851 56.400 0.020 0.000 0.800 30 E CB -0.150 29.551 29.700 0.001 0.000 0.746 30 E HN 0.490 nan 8.360 nan 0.000 0.452 31 A N 1.123 123.955 122.820 0.021 0.000 1.865 31 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 31 A C 2.208 179.845 177.584 0.087 0.000 1.191 31 A CA 1.250 53.314 52.037 0.046 0.000 0.623 31 A CB -0.759 18.267 19.000 0.044 0.000 0.826 31 A HN 0.142 nan 8.150 nan 0.000 0.444 32 L N -0.816 120.478 121.223 0.118 0.000 2.046 32 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 32 L C 2.925 179.805 176.870 0.015 0.000 1.077 32 L CA 1.534 56.407 54.840 0.056 0.000 0.747 32 L CB -0.428 41.675 42.059 0.074 0.000 0.896 32 L HN 0.491 nan 8.230 nan 0.000 0.432 33 S N -0.465 115.246 115.700 0.017 0.000 2.368 33 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 33 S C 2.147 176.740 174.600 -0.013 0.000 1.029 33 S CA 1.178 59.373 58.200 -0.008 0.000 0.988 33 S CB -0.100 63.096 63.200 -0.007 0.000 0.838 33 S HN 0.430 nan 8.310 nan 0.000 0.462 34 A N 1.303 124.120 122.820 -0.004 0.000 1.902 34 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 34 A C 2.100 179.677 177.584 -0.011 0.000 1.181 34 A CA 1.571 53.603 52.037 -0.008 0.000 0.623 34 A CB -0.739 18.257 19.000 -0.006 0.000 0.818 34 A HN 0.625 nan 8.150 nan 0.000 0.443 35 I N -1.232 119.332 120.570 -0.010 0.000 2.233 35 I HA -0.162 4.008 4.170 -0.001 0.000 0.243 35 I C 2.385 178.487 176.117 -0.025 0.000 1.093 35 I CA 1.059 62.348 61.300 -0.018 0.000 1.380 35 I CB -0.315 37.671 38.000 -0.024 0.000 1.067 35 I HN 0.217 nan 8.210 nan 0.000 0.413 36 V N 1.080 120.977 119.914 -0.028 0.000 2.407 36 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 36 V C 2.301 178.377 176.094 -0.029 0.000 1.055 36 V CA 2.119 64.401 62.300 -0.029 0.000 1.049 36 V CB -0.348 31.453 31.823 -0.036 0.000 0.662 36 V HN 0.439 nan 8.190 nan 0.000 0.455 37 E N -0.775 119.408 120.200 -0.029 0.000 2.106 37 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 37 E C 2.189 178.780 176.600 -0.016 0.000 0.984 37 E CA 1.682 58.067 56.400 -0.025 0.000 0.806 37 E CB -0.312 29.373 29.700 -0.024 0.000 0.750 37 E HN 0.588 nan 8.360 nan 0.000 0.458 38 T N 0.396 114.941 114.554 -0.015 0.000 2.684 38 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 38 T C 1.930 176.624 174.700 -0.009 0.000 1.036 38 T CA 1.348 63.441 62.100 -0.011 0.000 1.148 38 T CB -0.653 68.208 68.868 -0.012 0.000 0.863 38 T HN 0.400 nan 8.240 nan 0.000 0.436 39 G N 0.842 109.635 108.800 -0.012 0.000 2.440 39 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 39 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 39 G C 1.520 176.418 174.900 -0.002 0.000 1.154 39 G CA 0.697 45.792 45.100 -0.009 0.000 0.767 39 G HN 0.493 nan 8.290 nan 0.000 0.552 40 Q N -0.148 119.650 119.800 -0.003 0.000 2.084 40 Q HA -0.054 4.286 4.340 -0.001 0.000 0.202 40 Q C 2.496 178.502 176.000 0.010 0.000 0.978 40 Q CA 1.339 57.145 55.803 0.006 0.000 0.844 40 Q CB -0.162 28.576 28.738 -0.000 0.000 0.898 40 Q HN 0.520 nan 8.270 nan 0.000 0.426 41 K N 0.812 121.214 120.400 0.003 0.000 2.026 41 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 41 K C 2.061 178.665 176.600 0.007 0.000 1.048 41 K CA 1.298 57.588 56.287 0.004 0.000 0.929 41 K CB -0.031 32.469 32.500 -0.000 0.000 0.713 41 K HN 0.160 nan 8.250 nan 0.000 0.439 42 M N 0.841 120.444 119.600 0.004 0.000 2.080 42 M HA -0.199 4.280 4.480 -0.001 0.000 0.260 42 M C 2.219 178.525 176.300 0.010 0.000 1.068 42 M CA 1.571 56.874 55.300 0.005 0.000 1.109 42 M CB -0.304 32.297 32.600 0.002 0.000 1.342 42 M HN 0.168 nan 8.290 nan 0.000 0.405 43 L N -0.149 121.082 121.223 0.014 0.000 2.017 43 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 43 L C 2.258 179.143 176.870 0.026 0.000 1.073 43 L CA 1.533 56.386 54.840 0.022 0.000 0.745 43 L CB -0.713 41.363 42.059 0.029 0.000 0.894 43 L HN 0.344 nan 8.230 nan 0.000 0.432 44 E N 0.203 120.419 120.200 0.026 0.000 2.204 44 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 44 E C 1.896 178.508 176.600 0.019 0.000 0.990 44 E CA 0.973 57.389 56.400 0.026 0.000 0.821 44 E CB -0.190 29.525 29.700 0.024 0.000 0.750 44 E HN 0.482 nan 8.360 nan 0.000 0.477 45 A N 0.545 123.374 122.820 0.015 0.000 2.259 45 A HA 0.317 4.636 4.320 -0.001 0.000 0.208 45 A C 1.649 179.240 177.584 0.012 0.000 1.201 45 A CA 0.613 52.657 52.037 0.011 0.000 0.824 45 A CB -0.472 18.533 19.000 0.008 0.000 0.838 45 A HN 0.318 nan 8.150 nan 0.000 0.485 46 G N -0.710 108.099 108.800 0.015 0.000 2.143 46 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.249 46 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.249 46 G C -0.109 174.798 174.900 0.012 0.000 0.981 46 G CA 0.224 45.333 45.100 0.014 0.000 0.665 46 G HN 0.491 nan 8.290 nan 0.000 0.528 47 E N 0.899 121.105 120.200 0.011 0.000 2.392 47 E HA 0.430 4.780 4.350 -0.001 0.000 0.259 47 E C 1.076 177.682 176.600 0.009 0.000 1.108 47 E CA 0.471 56.876 56.400 0.008 0.000 0.916 47 E CB 1.099 30.803 29.700 0.006 0.000 0.989 47 E HN 0.677 nan 8.360 nan 0.000 0.432 48 S N -0.112 115.592 115.700 0.007 0.000 2.601 48 S HA 0.341 4.810 4.470 -0.001 0.000 0.271 48 S C 1.123 175.725 174.600 0.004 0.000 1.305 48 S CA -0.180 58.023 58.200 0.006 0.000 1.022 48 S CB 1.542 64.744 63.200 0.004 0.000 0.940 48 S HN 0.538 nan 8.310 nan 0.000 0.525 49 A N 1.908 124.731 122.820 0.005 0.000 1.917 49 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 49 A C 2.010 179.592 177.584 -0.005 0.000 1.182 49 A CA 1.761 53.798 52.037 0.001 0.000 0.633 49 A CB -1.025 17.976 19.000 0.001 0.000 0.819 49 A HN 0.959 nan 8.150 nan 0.000 0.448 50 L N 0.057 121.277 121.223 -0.006 0.000 2.017 50 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 50 L C 1.666 178.532 176.870 -0.006 0.000 1.073 50 L CA 2.576 57.411 54.840 -0.008 0.000 0.745 50 L CB -0.795 41.260 42.059 -0.008 0.000 0.894 50 L HN 0.329 nan 8.230 nan 0.000 0.432 51 D N -0.931 119.468 120.400 -0.003 0.000 2.149 51 D HA -0.155 4.485 4.640 -0.001 0.000 0.198 51 D C 2.316 178.613 176.300 -0.005 0.000 0.990 51 D CA 1.482 55.480 54.000 -0.002 0.000 0.839 51 D CB -0.130 40.670 40.800 0.000 0.000 0.948 51 D HN 0.276 nan 8.370 nan 0.000 0.460 52 V N 0.872 120.783 119.914 -0.005 0.000 2.323 52 V HA -0.188 3.932 4.120 -0.001 0.000 0.244 52 V C 2.704 178.789 176.094 -0.015 0.000 1.041 52 V CA 1.616 63.912 62.300 -0.007 0.000 1.025 52 V CB -0.494 31.327 31.823 -0.003 0.000 0.656 52 V HN 0.179 nan 8.190 nan 0.000 0.451 53 V N -2.290 117.615 119.914 -0.016 0.000 2.515 53 V HA -0.180 3.939 4.120 -0.001 0.000 0.250 53 V C 2.191 178.268 176.094 -0.027 0.000 1.058 53 V CA 2.370 64.655 62.300 -0.025 0.000 1.064 53 V CB -1.405 30.405 31.823 -0.023 0.000 0.675 53 V HN 0.523 nan 8.190 nan 0.000 0.461 54 T N 0.715 115.258 114.554 -0.018 0.000 2.708 54 T HA -0.174 4.176 4.350 -0.001 0.000 0.266 54 T C 1.846 176.537 174.700 -0.016 0.000 1.037 54 T CA 2.189 64.281 62.100 -0.014 0.000 1.146 54 T CB -0.303 68.562 68.868 -0.005 0.000 0.865 54 T HN 0.659 nan 8.240 nan 0.000 0.435 55 E N 1.467 121.659 120.200 -0.014 0.000 2.072 55 E HA 0.013 4.363 4.350 -0.001 0.000 0.191 55 E C 2.192 178.779 176.600 -0.022 0.000 0.985 55 E CA 1.300 57.692 56.400 -0.013 0.000 0.801 55 E CB -0.574 29.120 29.700 -0.010 0.000 0.750 55 E HN 0.416 nan 8.360 nan 0.000 0.452 56 A N 0.054 122.856 122.820 -0.030 0.000 1.877 56 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 56 A C 2.514 180.062 177.584 -0.059 0.000 1.186 56 A CA 1.692 53.703 52.037 -0.044 0.000 0.620 56 A CB -0.829 18.140 19.000 -0.052 0.000 0.822 56 A HN 0.197 nan 8.150 nan 0.000 0.443 57 V N 0.069 119.944 119.914 -0.064 0.000 2.427 57 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 57 V C 2.624 178.692 176.094 -0.044 0.000 1.051 57 V CA 2.139 64.394 62.300 -0.073 0.000 1.048 57 V CB -0.828 30.951 31.823 -0.073 0.000 0.666 57 V HN 0.635 nan 8.190 nan 0.000 0.456 58 R N -0.101 120.383 120.500 -0.026 0.000 2.096 58 R HA -0.179 4.160 4.340 -0.001 0.000 0.240 58 R C 2.272 178.568 176.300 -0.006 0.000 1.139 58 R CA 1.814 57.908 56.100 -0.010 0.000 0.952 58 R CB -0.315 29.983 30.300 -0.003 0.000 0.854 58 R HN 0.450 nan 8.270 nan 0.000 0.436 59 L N 0.495 121.711 121.223 -0.011 0.000 2.093 59 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 59 L C 2.405 179.282 176.870 0.011 0.000 1.085 59 L CA 0.925 55.762 54.840 -0.004 0.000 0.755 59 L CB -0.259 41.795 42.059 -0.009 0.000 0.904 59 L HN 0.263 nan 8.230 nan 0.000 0.435 60 L N -0.682 120.539 121.223 -0.004 0.000 2.109 60 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 60 L C 2.494 179.400 176.870 0.060 0.000 1.086 60 L CA 1.039 55.896 54.840 0.028 0.000 0.760 60 L CB -0.371 41.634 42.059 -0.090 0.000 0.910 60 L HN 0.253 nan 8.230 nan 0.000 0.437 61 E N -0.141 120.066 120.200 0.013 0.000 2.058 61 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 61 E C 2.078 178.692 176.600 0.024 0.000 0.997 61 E CA 1.131 57.536 56.400 0.009 0.000 0.801 61 E CB -0.005 29.693 29.700 -0.004 0.000 0.746 61 E HN 0.386 nan 8.360 nan 0.000 0.450 62 E N 0.285 120.498 120.200 0.022 0.000 2.204 62 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 62 E C 0.838 177.432 176.600 -0.009 0.000 0.990 62 E CA 0.325 56.732 56.400 0.012 0.000 0.821 62 E CB -0.518 29.184 29.700 0.004 0.000 0.750 62 E HN 0.173 nan 8.360 nan 0.000 0.477 63 C N 3.799 123.101 119.300 0.003 0.000 2.555 63 C HA 0.145 4.605 4.460 -0.001 0.000 0.385 63 C C -1.050 173.863 174.990 -0.129 0.000 1.296 63 C CA -1.737 57.248 59.018 -0.056 0.000 1.757 63 C CB 0.261 28.016 27.740 0.026 0.000 2.445 63 C HN 0.126 nan 8.230 nan 0.000 0.571 64 P HA -0.071 nan 4.420 nan 0.000 0.230 64 P C 1.239 178.366 177.300 -0.287 0.000 1.158 64 P CA 1.200 64.194 63.100 -0.177 0.000 0.769 64 P CB 0.003 31.620 31.700 -0.139 0.000 0.807 65 L N -2.220 118.662 121.223 -0.569 0.000 2.291 65 L HA 0.024 4.364 4.340 -0.001 0.000 0.214 65 L C 0.733 177.124 176.870 -0.799 0.000 1.120 65 L CA 0.726 55.036 54.840 -0.884 0.000 0.799 65 L CB -0.529 40.561 42.059 -1.615 0.000 0.925 65 L HN -0.137 nan 8.230 nan 0.000 0.446 66 F N -0.861 119.007 119.950 -0.137 0.000 2.480 66 F HA 0.262 4.789 4.527 -0.001 0.000 0.329 66 F C 0.641 176.410 175.800 -0.052 0.000 1.091 66 F CA -1.806 56.141 58.000 -0.088 0.000 0.972 66 F CB 0.503 39.439 39.000 -0.106 0.000 1.150 66 F HN -0.238 nan 8.300 nan 0.000 0.467 67 N N 2.362 121.170 118.700 0.180 0.000 2.744 67 N HA 0.453 5.193 4.740 -0.001 0.000 0.290 67 N C -1.214 174.311 175.510 0.026 0.000 1.206 67 N CA 0.211 53.307 53.050 0.077 0.000 1.119 67 N CB -0.312 38.228 38.487 0.088 0.000 1.449 67 N HN 0.754 nan 8.380 nan 0.000 0.514 68 A N 0.633 123.442 122.820 -0.018 0.000 2.583 68 A HA 0.610 4.930 4.320 -0.001 0.000 0.298 68 A C 0.743 178.261 177.584 -0.110 0.000 1.055 68 A CA -0.360 51.631 52.037 -0.076 0.000 0.714 68 A CB 0.366 19.342 19.000 -0.040 0.000 1.277 68 A HN 0.800 nan 8.150 nan 0.000 0.406 69 G N 1.234 109.902 108.800 -0.221 0.000 2.652 69 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.318 69 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.318 69 G C 0.350 175.204 174.900 -0.075 0.000 1.295 69 G CA 0.391 45.361 45.100 -0.216 0.000 0.999 69 G HN 1.615 nan 8.290 nan 0.000 0.548 70 I N 2.914 123.571 120.570 0.144 0.000 2.742 70 I HA 0.325 4.494 4.170 -0.001 0.000 0.287 70 I C 1.812 177.918 176.117 -0.017 0.000 1.186 70 I CA 2.010 63.374 61.300 0.106 0.000 1.417 70 I CB -0.650 37.375 38.000 0.042 0.000 1.377 70 I HN 2.154 nan 8.210 nan 0.000 0.556 71 G N 4.568 113.333 108.800 -0.058 0.000 2.159 71 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.227 71 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.227 71 G C 0.493 175.338 174.900 -0.092 0.000 0.986 71 G CA -0.037 45.021 45.100 -0.070 0.000 0.651 71 G HN 1.054 nan 8.290 nan 0.000 0.523 72 A N 0.246 122.941 122.820 -0.209 0.000 2.498 72 A HA 0.629 4.949 4.320 -0.001 0.000 0.239 72 A C 1.401 178.920 177.584 -0.108 0.000 1.068 72 A CA 0.437 52.343 52.037 -0.219 0.000 0.766 72 A CB 0.239 18.983 19.000 -0.426 0.000 1.003 72 A HN 1.972 nan 8.150 nan 0.000 0.497 73 V N -0.006 119.916 119.914 0.013 0.000 3.287 73 V HA 0.397 4.517 4.120 -0.001 0.000 0.306 73 V C 0.033 176.200 176.094 0.121 0.000 1.103 73 V CA -0.185 62.185 62.300 0.116 0.000 1.159 73 V CB -0.337 31.558 31.823 0.119 0.000 1.036 73 V HN 0.516 nan 8.190 nan 0.000 0.487 74 F N 1.296 121.329 119.950 0.137 0.000 2.399 74 F HA 0.562 5.088 4.527 -0.001 0.000 0.334 74 F C 1.201 176.995 175.800 -0.011 0.000 1.097 74 F CA 0.063 58.065 58.000 0.005 0.000 1.076 74 F CB 1.588 40.580 39.000 -0.013 0.000 1.162 74 F HN 0.937 nan 8.300 nan 0.000 0.495 75 T N -0.768 113.870 114.554 0.141 0.000 2.754 75 T HA 0.171 4.521 4.350 -0.001 0.000 0.286 75 T C 1.436 176.185 174.700 0.083 0.000 0.997 75 T CA -0.593 61.559 62.100 0.087 0.000 0.982 75 T CB 0.761 69.659 68.868 0.050 0.000 1.027 75 T HN 0.740 nan 8.240 nan 0.000 0.529 76 R N -0.153 120.376 120.500 0.047 0.000 2.159 76 R HA -0.138 4.202 4.340 -0.001 0.000 0.237 76 R C 1.105 177.421 176.300 0.026 0.000 1.131 76 R CA 1.726 57.841 56.100 0.025 0.000 0.982 76 R CB -0.421 29.889 30.300 0.018 0.000 0.868 76 R HN 0.747 nan 8.270 nan 0.000 0.453 77 D N 0.382 120.807 120.400 0.041 0.000 2.325 77 D HA -0.008 4.631 4.640 -0.001 0.000 0.225 77 D C -0.584 175.756 176.300 0.065 0.000 1.096 77 D CA 0.205 54.231 54.000 0.043 0.000 0.844 77 D CB 0.139 40.964 40.800 0.042 0.000 0.925 77 D HN 0.241 nan 8.370 nan 0.000 0.513 78 E N -0.278 119.978 120.200 0.093 0.000 2.513 78 E HA -0.180 4.169 4.350 -0.001 0.000 0.257 78 E C -0.181 176.551 176.600 0.221 0.000 1.098 78 E CA 0.787 57.294 56.400 0.178 0.000 0.752 78 E CB -2.216 27.554 29.700 0.116 0.000 1.324 78 E HN 0.488 nan 8.360 nan 0.000 0.403 79 T N -2.724 111.883 114.554 0.089 0.000 2.883 79 T HA 0.563 4.913 4.350 -0.001 0.000 0.284 79 T C -0.317 174.197 174.700 -0.309 0.000 1.041 79 T CA -0.969 61.094 62.100 -0.061 0.000 1.007 79 T CB 2.032 70.911 68.868 0.018 0.000 1.220 79 T HN 0.178 nan 8.240 nan 0.000 0.552 80 H N 0.446 119.524 119.070 0.014 0.000 2.529 80 H HA 0.536 5.091 4.556 -0.001 0.000 0.348 80 H C -0.817 174.465 175.328 -0.078 0.000 1.079 80 H CA -0.561 55.439 56.048 -0.079 0.000 1.198 80 H CB 1.640 31.338 29.762 -0.107 0.000 1.521 80 H HN 0.709 nan 8.280 nan 0.000 0.514 81 E N 3.577 123.788 120.200 0.019 0.000 2.216 81 E HA 0.381 4.730 4.350 -0.001 0.000 0.260 81 E C -0.520 176.034 176.600 -0.076 0.000 0.880 81 E CA -0.483 55.904 56.400 -0.022 0.000 0.765 81 E CB 2.336 32.036 29.700 0.000 0.000 1.174 81 E HN 0.321 nan 8.360 nan 0.000 0.417 82 L N 2.805 123.954 121.223 -0.124 0.000 2.331 82 L HA 0.577 4.916 4.340 -0.001 0.000 0.275 82 L C -0.308 176.503 176.870 -0.097 0.000 1.022 82 L CA -0.926 53.814 54.840 -0.167 0.000 0.812 82 L CB 1.289 43.166 42.059 -0.304 0.000 1.257 82 L HN 0.464 nan 8.230 nan 0.000 0.435 83 D N 1.585 121.936 120.400 -0.082 0.000 2.601 83 D HA 0.766 5.405 4.640 -0.001 0.000 0.230 83 D C -0.951 175.322 176.300 -0.045 0.000 1.106 83 D CA -0.371 53.599 54.000 -0.050 0.000 0.873 83 D CB 2.911 43.691 40.800 -0.033 0.000 1.515 83 D HN 0.608 nan 8.370 nan 0.000 0.468 84 A N 0.025 122.828 122.820 -0.028 0.000 2.612 84 A HA 0.648 4.968 4.320 -0.001 0.000 0.293 84 A C -1.604 175.976 177.584 -0.006 0.000 1.075 84 A CA -0.637 51.389 52.037 -0.019 0.000 0.680 84 A CB 1.904 20.889 19.000 -0.024 0.000 1.279 84 A HN 0.678 nan 8.150 nan 0.000 0.411 85 C N 0.610 119.911 119.300 0.001 0.000 2.888 85 C HA 0.885 5.345 4.460 -0.001 0.000 0.308 85 C C -1.234 173.761 174.990 0.008 0.000 1.213 85 C CA -0.074 58.950 59.018 0.010 0.000 1.461 85 C CB 1.074 28.829 27.740 0.024 0.000 1.934 85 C HN 1.751 nan 8.230 nan 0.000 0.474 86 V N 6.519 126.438 119.914 0.007 0.000 2.971 86 V HA 0.800 4.920 4.120 -0.001 0.000 0.309 86 V C -1.151 174.939 176.094 -0.007 0.000 1.130 86 V CA -0.443 61.857 62.300 0.000 0.000 0.964 86 V CB 2.062 33.884 31.823 -0.001 0.000 1.029 86 V HN 1.049 nan 8.190 nan 0.000 0.427 87 M N 4.681 124.267 119.600 -0.024 0.000 2.326 87 M HA 0.540 5.019 4.480 -0.001 0.000 0.292 87 M C -2.076 174.183 176.300 -0.068 0.000 1.081 87 M CA -0.484 54.784 55.300 -0.053 0.000 0.919 87 M CB 1.878 34.427 32.600 -0.085 0.000 1.634 87 M HN 0.807 nan 8.290 nan 0.000 0.451 88 D N 2.875 123.235 120.400 -0.066 0.000 2.412 88 D HA 0.379 5.019 4.640 -0.001 0.000 0.224 88 D C 0.885 177.137 176.300 -0.080 0.000 1.093 88 D CA -0.046 53.921 54.000 -0.056 0.000 0.850 88 D CB 1.589 42.369 40.800 -0.033 0.000 1.046 88 D HN 0.817 nan 8.370 nan 0.000 0.507 89 G N 3.701 112.447 108.800 -0.089 0.000 2.679 89 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.212 89 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.212 89 G C 1.343 176.208 174.900 -0.058 0.000 1.137 89 G CA 0.096 45.133 45.100 -0.106 0.000 0.787 89 G HN 0.492 nan 8.290 nan 0.000 0.534 90 N N 0.686 119.363 118.700 -0.038 0.000 2.290 90 N HA -0.081 4.658 4.740 -0.001 0.000 0.179 90 N C 2.204 177.703 175.510 -0.018 0.000 1.016 90 N CA 1.924 54.962 53.050 -0.021 0.000 0.871 90 N CB -0.008 38.471 38.487 -0.013 0.000 0.987 90 N HN 0.236 nan 8.380 nan 0.000 0.431 91 T N -2.854 111.686 114.554 -0.023 0.000 2.985 91 T HA 0.261 4.611 4.350 -0.001 0.000 0.254 91 T C 0.913 175.603 174.700 -0.017 0.000 1.021 91 T CA 0.020 62.111 62.100 -0.015 0.000 0.957 91 T CB -0.010 68.851 68.868 -0.013 0.000 1.047 91 T HN 0.140 nan 8.240 nan 0.000 0.511 92 L N -0.412 120.791 121.223 -0.035 0.000 4.696 92 L HA -0.201 4.139 4.340 -0.001 0.000 0.425 92 L C 0.154 177.006 176.870 -0.031 0.000 1.115 92 L CA 0.579 55.393 54.840 -0.044 0.000 0.996 92 L CB -1.810 40.244 42.059 -0.008 0.000 2.077 92 L HN 0.362 nan 8.230 nan 0.000 0.792 93 K N 0.675 121.059 120.400 -0.026 0.000 2.258 93 K HA 0.648 4.967 4.320 -0.001 0.000 0.264 93 K C 0.364 176.952 176.600 -0.021 0.000 1.007 93 K CA 0.528 56.805 56.287 -0.017 0.000 0.941 93 K CB 1.116 33.609 32.500 -0.012 0.000 0.966 93 K HN 0.254 nan 8.250 nan 0.000 0.480 94 A N 0.617 123.432 122.820 -0.009 0.000 2.572 94 A HA 0.742 5.061 4.320 -0.001 0.000 0.295 94 A C -0.911 176.674 177.584 0.002 0.000 1.072 94 A CA -0.568 51.466 52.037 -0.004 0.000 0.691 94 A CB 2.093 21.096 19.000 0.005 0.000 1.291 94 A HN 0.702 nan 8.150 nan 0.000 0.404 95 G N -0.650 108.153 108.800 0.005 0.000 2.620 95 G HA2 0.870 4.829 3.960 -0.001 0.000 0.301 95 G HA3 0.870 4.829 3.960 -0.001 0.000 0.301 95 G C -0.771 174.132 174.900 0.005 0.000 1.347 95 G CA 0.063 45.167 45.100 0.006 0.000 0.971 95 G HN 1.996 nan 8.290 nan 0.000 0.488 96 A N 0.167 122.985 122.820 -0.004 0.000 2.566 96 A HA 0.847 5.167 4.320 -0.001 0.000 0.297 96 A C -0.769 176.805 177.584 -0.017 0.000 1.059 96 A CA -0.267 51.767 52.037 -0.006 0.000 0.691 96 A CB 1.620 20.618 19.000 -0.003 0.000 1.282 96 A HN 2.200 nan 8.150 nan 0.000 0.401 97 V N -1.458 118.448 119.914 -0.013 0.000 2.823 97 V HA 1.024 5.144 4.120 -0.001 0.000 0.312 97 V C -0.122 175.960 176.094 -0.020 0.000 1.072 97 V CA -0.297 61.992 62.300 -0.018 0.000 0.937 97 V CB 1.219 33.039 31.823 -0.004 0.000 1.013 97 V HN 2.342 nan 8.190 nan 0.000 0.430 98 A N 2.040 124.847 122.820 -0.022 0.000 2.486 98 A HA 0.898 5.218 4.320 -0.001 0.000 0.300 98 A C 0.625 178.199 177.584 -0.016 0.000 1.048 98 A CA -0.189 51.836 52.037 -0.021 0.000 0.696 98 A CB 1.368 20.358 19.000 -0.017 0.000 1.278 98 A HN 2.777 nan 8.150 nan 0.000 0.405 99 G N 0.111 108.902 108.800 -0.016 0.000 2.160 99 G HA2 0.093 4.053 3.960 -0.001 0.000 0.244 99 G HA3 0.093 4.053 3.960 -0.001 0.000 0.244 99 G C 0.272 175.176 174.900 0.007 0.000 1.022 99 G CA 0.499 45.597 45.100 -0.004 0.000 0.741 99 G HN 2.230 nan 8.290 nan 0.000 0.508 100 V N -2.626 117.285 119.914 -0.006 0.000 2.481 100 V HA 0.889 5.009 4.120 -0.001 0.000 0.286 100 V C 0.725 176.824 176.094 0.008 0.000 1.042 100 V CA 0.390 62.703 62.300 0.021 0.000 0.928 100 V CB 1.762 33.596 31.823 0.017 0.000 0.986 100 V HN 0.377 nan 8.190 nan 0.000 0.462 101 S N 1.567 117.299 115.700 0.053 0.000 2.578 101 S HA 0.291 4.761 4.470 -0.001 0.000 0.228 101 S C 0.758 175.326 174.600 -0.053 0.000 1.022 101 S CA -0.047 58.146 58.200 -0.013 0.000 0.967 101 S CB -0.107 63.018 63.200 -0.124 0.000 0.914 101 S HN 0.940 nan 8.310 nan 0.000 0.515 102 H N 0.573 119.812 119.070 0.282 0.000 2.662 102 H HA 0.435 4.990 4.556 -0.001 0.000 0.268 102 H C -0.674 174.867 175.328 0.355 0.000 1.152 102 H CA -0.022 56.217 56.048 0.320 0.000 1.072 102 H CB 0.542 30.531 29.762 0.378 0.000 1.660 102 H HN 0.210 nan 8.280 nan 0.000 0.584 103 L N 0.844 122.295 121.223 0.379 0.000 2.356 103 L HA 0.380 4.720 4.340 -0.001 0.000 0.277 103 L C 1.683 178.762 176.870 0.348 0.000 0.996 103 L CA -0.458 54.566 54.840 0.307 0.000 0.822 103 L CB 2.873 45.041 42.059 0.181 0.000 1.256 103 L HN -0.022 nan 8.230 nan 0.000 0.413 104 R N 2.104 122.773 120.500 0.282 0.000 2.081 104 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 104 R C -0.107 176.343 176.300 0.250 0.000 1.131 104 R CA 1.390 57.673 56.100 0.305 0.000 0.960 104 R CB 0.192 30.574 30.300 0.137 0.000 0.856 104 R HN 0.667 nan 8.270 nan 0.000 0.436 105 N N 0.024 118.807 118.700 0.138 0.000 2.746 105 N HA 0.180 4.920 4.740 -0.001 0.000 0.250 105 N C -2.324 173.210 175.510 0.041 0.000 1.146 105 N CA -1.320 51.772 53.050 0.070 0.000 0.828 105 N CB 2.032 40.551 38.487 0.054 0.000 1.158 105 N HN -0.031 nan 8.380 nan 0.000 0.519 106 P HA -0.234 nan 4.420 nan 0.000 0.217 106 P C 1.511 178.813 177.300 0.003 0.000 1.151 106 P CA 0.714 63.810 63.100 -0.007 0.000 0.849 106 P CB 0.429 32.096 31.700 -0.056 0.000 0.787 107 V N -0.856 119.056 119.914 -0.004 0.000 2.626 107 V HA -0.186 3.934 4.120 -0.001 0.000 0.252 107 V C 1.974 178.078 176.094 0.015 0.000 1.067 107 V CA 1.572 63.872 62.300 -0.000 0.000 1.081 107 V CB -0.941 30.874 31.823 -0.013 0.000 0.686 107 V HN 0.026 nan 8.190 nan 0.000 0.468 108 L N -0.254 120.984 121.223 0.024 0.000 2.179 108 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 108 L C 2.734 179.634 176.870 0.049 0.000 1.096 108 L CA 1.197 56.056 54.840 0.032 0.000 0.779 108 L CB -0.807 41.271 42.059 0.033 0.000 0.922 108 L HN 0.401 nan 8.230 nan 0.000 0.443 109 A N 0.399 123.252 122.820 0.056 0.000 1.898 109 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 109 A C 2.566 180.211 177.584 0.101 0.000 1.181 109 A CA 1.581 53.669 52.037 0.085 0.000 0.620 109 A CB -0.602 18.440 19.000 0.070 0.000 0.819 109 A HN 0.359 nan 8.150 nan 0.000 0.442 110 A N -0.120 122.735 122.820 0.057 0.000 1.908 110 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 110 A C 2.187 179.803 177.584 0.053 0.000 1.181 110 A CA 2.211 54.274 52.037 0.042 0.000 0.627 110 A CB -0.460 18.551 19.000 0.019 0.000 0.818 110 A HN 0.461 nan 8.150 nan 0.000 0.445 111 R N -0.786 119.744 120.500 0.050 0.000 2.096 111 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 111 R C 1.820 178.168 176.300 0.079 0.000 1.127 111 R CA 1.419 57.548 56.100 0.048 0.000 0.968 111 R CB -0.721 29.598 30.300 0.033 0.000 0.861 111 R HN 0.415 nan 8.270 nan 0.000 0.440 112 L N -0.422 120.871 121.223 0.118 0.000 2.056 112 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 112 L C 2.042 179.105 176.870 0.322 0.000 1.078 112 L CA 1.395 56.344 54.840 0.182 0.000 0.749 112 L CB -0.500 41.652 42.059 0.156 0.000 0.901 112 L HN 0.044 nan 8.230 nan 0.000 0.433 113 V N -0.456 119.632 119.914 0.290 0.000 2.282 113 V HA -0.401 3.718 4.120 -0.001 0.000 0.249 113 V C 2.570 178.693 176.094 0.048 0.000 1.057 113 V CA 2.341 64.685 62.300 0.074 0.000 1.032 113 V CB -0.657 31.140 31.823 -0.044 0.000 0.645 113 V HN 0.575 nan 8.190 nan 0.000 0.447 114 M N -0.199 119.433 119.600 0.054 0.000 2.067 114 M HA -0.203 4.276 4.480 -0.001 0.000 0.260 114 M C 2.176 178.498 176.300 0.036 0.000 1.069 114 M CA 2.137 57.455 55.300 0.030 0.000 1.117 114 M CB -0.167 32.446 32.600 0.023 0.000 1.334 114 M HN 0.399 nan 8.290 nan 0.000 0.407 115 E N -0.993 119.242 120.200 0.058 0.000 2.276 115 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 115 E C 1.124 177.763 176.600 0.065 0.000 0.983 115 E CA 0.408 56.836 56.400 0.047 0.000 0.861 115 E CB 0.244 29.968 29.700 0.039 0.000 0.817 115 E HN 0.588 nan 8.360 nan 0.000 0.485 116 Q N 0.522 120.398 119.800 0.127 0.000 2.155 116 Q HA 0.164 4.503 4.340 -0.001 0.000 0.220 116 Q C 0.084 176.232 176.000 0.248 0.000 0.819 116 Q CA 0.004 55.901 55.803 0.157 0.000 1.032 116 Q CB 1.415 30.228 28.738 0.126 0.000 1.151 116 Q HN 0.113 nan 8.270 nan 0.000 0.487 117 S N -0.780 115.010 115.700 0.150 0.000 2.579 117 S HA 0.565 5.035 4.470 -0.001 0.000 0.272 117 S C -2.522 171.993 174.600 -0.142 0.000 1.141 117 S CA -1.081 57.130 58.200 0.019 0.000 0.843 117 S CB 2.274 65.416 63.200 -0.097 0.000 1.122 117 S HN -0.173 nan 8.310 nan 0.000 0.468 118 P HA 0.192 nan 4.420 nan 0.000 0.249 118 P C -0.284 176.763 177.300 -0.421 0.000 1.241 118 P CA 0.463 63.339 63.100 -0.373 0.000 0.781 118 P CB -0.348 31.103 31.700 -0.415 0.000 1.088 119 H N -1.336 117.681 119.070 -0.087 0.000 2.630 119 H HA 0.297 4.852 4.556 -0.001 0.000 0.343 119 H C 1.167 176.439 175.328 -0.094 0.000 1.232 119 H CA -0.680 55.303 56.048 -0.107 0.000 1.294 119 H CB 1.734 31.392 29.762 -0.174 0.000 1.746 119 H HN -0.330 nan 8.280 nan 0.000 0.593 120 V N -0.167 119.788 119.914 0.069 0.000 3.307 120 V HA 0.159 4.279 4.120 -0.001 0.000 0.244 120 V C 0.576 176.661 176.094 -0.015 0.000 1.196 120 V CA 0.606 62.914 62.300 0.014 0.000 1.132 120 V CB 0.520 32.351 31.823 0.013 0.000 0.875 120 V HN 0.544 nan 8.190 nan 0.000 0.468 121 M N 0.661 120.238 119.600 -0.039 0.000 2.324 121 M HA 0.606 5.085 4.480 -0.001 0.000 0.288 121 M C -1.971 174.258 176.300 -0.119 0.000 1.097 121 M CA -0.160 55.101 55.300 -0.065 0.000 0.928 121 M CB 2.208 34.781 32.600 -0.046 0.000 1.648 121 M HN 0.098 nan 8.290 nan 0.000 0.460 122 M N 6.100 125.629 119.600 -0.117 0.000 2.518 122 M HA 0.631 5.111 4.480 -0.001 0.000 0.300 122 M C -0.992 175.260 176.300 -0.079 0.000 1.175 122 M CA -0.884 54.334 55.300 -0.136 0.000 0.890 122 M CB 2.602 35.087 32.600 -0.193 0.000 1.710 122 M HN 0.735 nan 8.290 nan 0.000 0.453 123 I N -1.341 119.188 120.570 -0.069 0.000 2.785 123 I HA 0.994 5.164 4.170 -0.001 0.000 0.302 123 I C 0.486 176.589 176.117 -0.024 0.000 1.069 123 I CA -0.455 60.822 61.300 -0.040 0.000 1.045 123 I CB 1.844 39.823 38.000 -0.034 0.000 1.236 123 I HN 0.864 nan 8.210 nan 0.000 0.429 124 G N 3.407 112.204 108.800 -0.006 0.000 2.582 124 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.288 124 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.288 124 G C 0.611 175.523 174.900 0.020 0.000 1.247 124 G CA 0.869 45.978 45.100 0.017 0.000 0.972 124 G HN 1.022 nan 8.290 nan 0.000 0.557 125 E N 0.599 120.821 120.200 0.036 0.000 2.153 125 E HA -0.067 4.282 4.350 -0.001 0.000 0.194 125 E C 2.685 179.285 176.600 0.000 0.000 0.988 125 E CA 1.604 58.027 56.400 0.037 0.000 0.811 125 E CB -0.826 28.908 29.700 0.056 0.000 0.746 125 E HN 0.710 nan 8.360 nan 0.000 0.466 126 G N 0.823 109.622 108.800 -0.002 0.000 2.418 126 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 126 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 126 G C 1.632 176.531 174.900 -0.003 0.000 1.158 126 G CA 0.958 46.055 45.100 -0.005 0.000 0.771 126 G HN 0.398 nan 8.290 nan 0.000 0.545 127 A N 0.924 123.730 122.820 -0.023 0.000 1.877 127 A HA -0.048 4.272 4.320 -0.001 0.000 0.216 127 A C 2.165 179.722 177.584 -0.045 0.000 1.186 127 A CA 2.030 54.065 52.037 -0.003 0.000 0.620 127 A CB -0.470 18.518 19.000 -0.021 0.000 0.822 127 A HN 0.456 nan 8.150 nan 0.000 0.443 128 E N -0.131 119.961 120.200 -0.181 0.000 2.058 128 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 128 E C 1.883 177.901 176.600 -0.970 0.000 0.997 128 E CA 1.268 57.316 56.400 -0.587 0.000 0.801 128 E CB -0.207 29.256 29.700 -0.396 0.000 0.746 128 E HN 0.541 nan 8.360 nan 0.000 0.450 129 N N 0.459 118.923 118.700 -0.392 0.000 2.120 129 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 129 N C 1.592 177.069 175.510 -0.056 0.000 1.024 129 N CA 0.840 53.809 53.050 -0.135 0.000 0.852 129 N CB -0.441 38.069 38.487 0.039 0.000 1.003 129 N HN 0.156 nan 8.380 nan 0.000 0.424 130 F N 1.567 121.433 119.950 -0.141 0.000 2.095 130 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 130 F C 2.161 177.916 175.800 -0.076 0.000 1.104 130 F CA 1.730 59.686 58.000 -0.072 0.000 1.232 130 F CB -0.295 38.675 39.000 -0.051 0.000 0.987 130 F HN 0.040 nan 8.300 nan 0.000 0.475 131 A N 0.320 122.957 122.820 -0.305 0.000 1.902 131 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 131 A C 2.002 179.490 177.584 -0.160 0.000 1.181 131 A CA 1.648 53.487 52.037 -0.330 0.000 0.623 131 A CB -1.418 17.483 19.000 -0.164 0.000 0.818 131 A HN 0.451 nan 8.150 nan 0.000 0.443 132 F N 0.328 120.234 119.950 -0.074 0.000 2.171 132 F HA -0.046 4.481 4.527 -0.001 0.000 0.300 132 F C 2.789 178.536 175.800 -0.089 0.000 1.090 132 F CA 0.253 58.218 58.000 -0.058 0.000 1.293 132 F CB -1.282 37.703 39.000 -0.024 0.000 1.013 132 F HN 0.257 nan 8.300 nan 0.000 0.486 133 A N -0.073 122.780 122.820 0.056 0.000 2.076 133 A HA -0.147 4.173 4.320 -0.001 0.000 0.220 133 A C 2.032 179.557 177.584 -0.098 0.000 1.160 133 A CA 1.177 53.200 52.037 -0.023 0.000 0.653 133 A CB -0.435 18.543 19.000 -0.036 0.000 0.801 133 A HN 0.149 nan 8.150 nan 0.000 0.455 134 R N -1.283 119.102 120.500 -0.192 0.000 2.388 134 R HA 0.216 4.556 4.340 -0.001 0.000 0.247 134 R C 1.151 177.400 176.300 -0.085 0.000 0.931 134 R CA 0.605 56.594 56.100 -0.185 0.000 1.082 134 R CB -0.607 29.494 30.300 -0.332 0.000 1.135 134 R HN 0.824 nan 8.270 nan 0.000 0.525 135 G N 1.090 109.873 108.800 -0.027 0.000 2.157 135 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.239 135 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.239 135 G C 0.152 175.073 174.900 0.033 0.000 0.982 135 G CA 0.202 45.304 45.100 0.003 0.000 0.650 135 G HN 0.346 nan 8.290 nan 0.000 0.527 136 M N 1.398 121.039 119.600 0.069 0.000 2.217 136 M HA 0.430 4.910 4.480 -0.001 0.000 0.354 136 M C 0.708 177.123 176.300 0.192 0.000 1.225 136 M CA -0.181 55.189 55.300 0.116 0.000 1.137 136 M CB 0.520 33.188 32.600 0.114 0.000 1.576 136 M HN 0.298 nan 8.290 nan 0.000 0.461 137 E N 3.844 124.115 120.200 0.119 0.000 2.373 137 E HA 0.067 4.416 4.350 -0.001 0.000 0.267 137 E C -0.666 175.993 176.600 0.098 0.000 1.032 137 E CA -0.259 56.173 56.400 0.053 0.000 0.889 137 E CB 0.778 30.490 29.700 0.020 0.000 0.984 137 E HN 0.603 nan 8.360 nan 0.000 0.425 138 R N 3.446 123.860 120.500 -0.144 0.000 2.308 138 R HA 0.264 4.603 4.340 -0.001 0.000 0.305 138 R C -0.563 175.727 176.300 -0.018 0.000 1.053 138 R CA -0.519 55.470 56.100 -0.185 0.000 0.957 138 R CB 0.722 30.563 30.300 -0.766 0.000 1.022 138 R HN 0.386 nan 8.270 nan 0.000 0.461 139 V N 0.700 120.690 119.914 0.126 0.000 3.046 139 V HA 0.579 4.699 4.120 -0.001 0.000 0.316 139 V C -0.347 175.832 176.094 0.142 0.000 1.104 139 V CA -0.950 61.383 62.300 0.056 0.000 1.006 139 V CB 1.815 33.620 31.823 -0.029 0.000 1.058 139 V HN 0.767 nan 8.190 nan 0.000 0.440 140 S N 2.171 117.886 115.700 0.024 0.000 2.537 140 S HA 0.505 4.975 4.470 -0.001 0.000 0.275 140 S C -1.184 173.330 174.600 -0.142 0.000 1.272 140 S CA -1.135 57.087 58.200 0.036 0.000 1.050 140 S CB 1.289 64.499 63.200 0.016 0.000 0.961 140 S HN 0.834 nan 8.310 nan 0.000 0.496 141 P HA -0.132 nan 4.420 nan 0.000 0.228 141 P C 1.072 178.370 177.300 -0.003 0.000 1.151 141 P CA 0.833 63.932 63.100 -0.002 0.000 0.770 141 P CB -0.152 31.641 31.700 0.154 0.000 0.786 142 E N 1.509 121.694 120.200 -0.024 0.000 2.209 142 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 142 E C 2.045 178.569 176.600 -0.125 0.000 0.993 142 E CA 1.014 57.418 56.400 0.007 0.000 0.819 142 E CB -1.158 28.547 29.700 0.008 0.000 0.745 142 E HN 0.363 nan 8.360 nan 0.000 0.477 143 I N -1.678 118.682 120.570 -0.350 0.000 2.454 143 I HA -0.194 3.976 4.170 -0.001 0.000 0.254 143 I C 1.486 177.353 176.117 -0.417 0.000 1.156 143 I CA 1.086 62.135 61.300 -0.419 0.000 1.433 143 I CB -0.507 37.183 38.000 -0.517 0.000 1.082 143 I HN -0.124 nan 8.210 nan 0.000 0.432 144 F N 1.778 121.606 119.950 -0.203 0.000 2.558 144 F HA 0.151 4.678 4.527 -0.001 0.000 0.298 144 F C 1.601 177.154 175.800 -0.412 0.000 1.119 144 F CA -0.151 57.611 58.000 -0.398 0.000 1.451 144 F CB -1.023 37.536 39.000 -0.734 0.000 1.091 144 F HN -0.070 nan 8.300 nan 0.000 0.563 145 S N 0.528 116.196 115.700 -0.053 0.000 2.549 145 S HA 0.385 4.855 4.470 -0.001 0.000 0.283 145 S C 0.498 175.184 174.600 0.144 0.000 1.320 145 S CA -0.263 58.025 58.200 0.146 0.000 1.058 145 S CB 0.491 63.919 63.200 0.379 0.000 0.882 145 S HN 0.353 nan 8.310 nan 0.000 0.498 146 T N -1.479 113.222 114.554 0.245 0.000 2.903 146 T HA 0.449 4.798 4.350 -0.001 0.000 0.299 146 T C 1.065 175.942 174.700 0.296 0.000 1.093 146 T CA -0.458 61.756 62.100 0.191 0.000 1.002 146 T CB 1.498 70.428 68.868 0.105 0.000 1.127 146 T HN 0.400 nan 8.240 nan 0.000 0.488 147 S N 1.437 117.248 115.700 0.185 0.000 2.406 147 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 147 S C 1.911 176.636 174.600 0.208 0.000 1.020 147 S CA 0.698 59.012 58.200 0.189 0.000 0.965 147 S CB -0.764 62.498 63.200 0.104 0.000 0.798 147 S HN 0.629 nan 8.310 nan 0.000 0.488 148 L N 2.031 123.353 121.223 0.166 0.000 2.017 148 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 148 L C 2.540 179.527 176.870 0.195 0.000 1.073 148 L CA 1.718 56.645 54.840 0.146 0.000 0.745 148 L CB -0.553 41.572 42.059 0.109 0.000 0.894 148 L HN 0.106 nan 8.230 nan 0.000 0.432 149 R N -1.479 119.186 120.500 0.275 0.000 2.148 149 R HA -0.146 4.193 4.340 -0.001 0.000 0.227 149 R C 2.116 178.680 176.300 0.440 0.000 1.103 149 R CA 1.254 57.572 56.100 0.363 0.000 0.983 149 R CB -1.191 29.336 30.300 0.378 0.000 0.874 149 R HN 0.492 nan 8.270 nan 0.000 0.451 150 Y N 1.781 122.244 120.300 0.271 0.000 2.220 150 Y HA -0.126 4.424 4.550 -0.001 0.000 0.291 150 Y C 2.397 178.245 175.900 -0.087 0.000 1.129 150 Y CA 1.490 59.502 58.100 -0.147 0.000 1.161 150 Y CB -0.080 38.245 38.460 -0.224 0.000 0.997 150 Y HN 0.109 nan 8.280 nan 0.000 0.522 151 E N -0.170 120.068 120.200 0.064 0.000 2.086 151 E HA -0.343 4.007 4.350 -0.001 0.000 0.200 151 E C 2.112 178.680 176.600 -0.054 0.000 1.012 151 E CA 2.089 58.489 56.400 -0.000 0.000 0.812 151 E CB -0.110 29.630 29.700 0.066 0.000 0.743 151 E HN 0.628 nan 8.360 nan 0.000 0.453 152 Q N -0.201 119.601 119.800 0.004 0.000 2.119 152 Q HA -0.162 4.178 4.340 -0.001 0.000 0.201 152 Q C 2.300 178.272 176.000 -0.048 0.000 0.972 152 Q CA 0.989 56.797 55.803 0.008 0.000 0.847 152 Q CB -0.099 28.681 28.738 0.071 0.000 0.903 152 Q HN 0.268 nan 8.270 nan 0.000 0.433 153 L N 0.576 121.729 121.223 -0.117 0.000 2.046 153 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 153 L C 1.864 178.581 176.870 -0.256 0.000 1.077 153 L CA 1.635 56.356 54.840 -0.198 0.000 0.747 153 L CB -0.327 41.512 42.059 -0.367 0.000 0.896 153 L HN 0.196 nan 8.230 nan 0.000 0.432 154 L N -0.748 120.264 121.223 -0.352 0.000 2.093 154 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 154 L C 2.653 179.441 176.870 -0.137 0.000 1.085 154 L CA 1.089 55.768 54.840 -0.269 0.000 0.755 154 L CB -0.942 40.957 42.059 -0.267 0.000 0.904 154 L HN 0.389 nan 8.230 nan 0.000 0.435 155 A N 0.043 122.803 122.820 -0.100 0.000 1.930 155 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 155 A C 2.547 180.105 177.584 -0.043 0.000 1.175 155 A CA 1.471 53.477 52.037 -0.052 0.000 0.627 155 A CB -0.571 18.412 19.000 -0.027 0.000 0.815 155 A HN 0.377 nan 8.150 nan 0.000 0.443 156 A N 0.890 123.681 122.820 -0.048 0.000 1.902 156 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 156 A C 2.163 179.726 177.584 -0.036 0.000 1.181 156 A CA 1.667 53.686 52.037 -0.031 0.000 0.623 156 A CB -0.461 18.526 19.000 -0.022 0.000 0.818 156 A HN 0.698 nan 8.150 nan 0.000 0.443 157 R N -0.562 119.903 120.500 -0.057 0.000 2.317 157 R HA 0.228 4.567 4.340 -0.001 0.000 0.208 157 R C 0.634 176.909 176.300 -0.041 0.000 0.914 157 R CA 0.085 56.156 56.100 -0.048 0.000 1.060 157 R CB -0.236 30.027 30.300 -0.062 0.000 1.015 157 R HN 0.316 nan 8.270 nan 0.000 0.498 158 K N 2.472 122.847 120.400 -0.041 0.000 2.237 158 K HA 0.016 4.335 4.320 -0.001 0.000 0.270 158 K C -0.232 176.356 176.600 -0.019 0.000 1.015 158 K CA -0.383 55.886 56.287 -0.030 0.000 0.949 158 K CB 0.862 33.343 32.500 -0.031 0.000 0.976 158 K HN 0.319 nan 8.250 nan 0.000 0.472 169 A N -0.098 122.778 122.820 0.094 0.000 2.556 169 A HA 0.869 5.189 4.320 -0.001 0.000 0.294 169 A C -2.180 175.410 177.584 0.009 0.000 1.091 169 A CA -1.154 50.926 52.037 0.072 0.000 0.704 169 A CB 1.324 20.414 19.000 0.150 0.000 1.300 169 A HN -0.117 nan 8.150 nan 0.000 0.406 170 P HA -0.018 nan 4.420 nan 0.000 0.218 170 P C -0.148 177.190 177.300 0.064 0.000 1.148 170 P CA 1.132 64.231 63.100 -0.001 0.000 0.822 170 P CB 0.074 31.668 31.700 -0.178 0.000 0.784 171 L N -0.616 120.596 121.223 -0.019 0.000 2.329 171 L HA 0.374 4.714 4.340 -0.001 0.000 0.279 171 L C 0.031 176.918 176.870 0.029 0.000 1.014 171 L CA -1.079 53.716 54.840 -0.076 0.000 0.814 171 L CB 1.502 43.310 42.059 -0.418 0.000 1.257 171 L HN -0.229 nan 8.230 nan 0.000 0.424 172 D N 1.932 122.346 120.400 0.023 0.000 2.380 172 D HA 0.092 4.732 4.640 -0.001 0.000 0.230 172 D C 0.622 176.945 176.300 0.038 0.000 1.154 172 D CA -0.042 53.984 54.000 0.043 0.000 0.859 172 D CB 1.101 41.922 40.800 0.034 0.000 1.045 172 D HN 0.500 nan 8.370 nan 0.000 0.495 173 E N 3.177 123.417 120.200 0.066 0.000 2.482 173 E HA -0.044 4.305 4.350 -0.001 0.000 0.196 173 E C 0.633 177.262 176.600 0.048 0.000 1.047 173 E CA 0.113 56.551 56.400 0.064 0.000 0.869 173 E CB 0.157 29.921 29.700 0.107 0.000 0.836 173 E HN 0.486 nan 8.360 nan 0.000 0.520 174 K N -0.573 119.854 120.400 0.045 0.000 1.987 174 K HA -0.357 3.963 4.320 -0.001 0.000 0.206 174 K C 1.011 177.636 176.600 0.042 0.000 1.587 174 K CA 1.720 58.030 56.287 0.038 0.000 0.589 174 K CB -0.946 31.573 32.500 0.032 0.000 0.682 174 K HN 0.130 nan 8.250 nan 0.000 0.876 175 Q N 0.905 120.726 119.800 0.035 0.000 2.376 175 Q HA 0.064 4.403 4.340 -0.001 0.000 0.206 175 Q C 1.403 177.425 176.000 0.036 0.000 0.921 175 Q CA 0.800 56.625 55.803 0.037 0.000 0.911 175 Q CB 0.287 29.043 28.738 0.030 0.000 1.032 175 Q HN 0.304 nan 8.270 nan 0.000 0.510 176 K N -0.755 119.660 120.400 0.024 0.000 2.464 176 K HA 0.257 4.576 4.320 -0.001 0.000 0.206 176 K C 1.270 177.862 176.600 -0.014 0.000 1.186 176 K CA 0.014 56.304 56.287 0.005 0.000 0.990 176 K CB 0.653 33.150 32.500 -0.005 0.000 1.003 176 K HN 0.089 nan 8.250 nan 0.000 0.562 177 M N 1.361 120.960 119.600 -0.001 0.000 2.495 177 M HA 0.091 4.571 4.480 -0.001 0.000 0.237 177 M C 0.794 177.098 176.300 0.006 0.000 1.131 177 M CA 0.048 55.332 55.300 -0.028 0.000 1.032 177 M CB 0.530 33.122 32.600 -0.014 0.000 1.513 177 M HN 0.045 nan 8.290 nan 0.000 0.488 178 G N 0.915 109.750 108.800 0.059 0.000 2.395 178 G HA2 0.657 4.616 3.960 -0.001 0.000 0.283 178 G HA3 0.657 4.616 3.960 -0.001 0.000 0.283 178 G C -0.686 174.266 174.900 0.087 0.000 1.178 178 G CA -0.163 45.010 45.100 0.122 0.000 0.837 178 G HN 0.403 nan 8.290 nan 0.000 0.518 179 A N 0.355 123.253 122.820 0.131 0.000 2.456 179 A HA 0.787 5.107 4.320 -0.001 0.000 0.294 179 A C -0.777 176.898 177.584 0.152 0.000 1.057 179 A CA 0.089 52.193 52.037 0.111 0.000 0.623 179 A CB 0.788 19.838 19.000 0.083 0.000 1.338 179 A HN 2.272 nan 8.150 nan 0.000 0.464 180 V N -2.493 117.438 119.914 0.027 0.000 3.102 180 V HA 1.075 5.194 4.120 -0.001 0.000 0.312 180 V C -0.026 175.767 176.094 -0.503 0.000 1.135 180 V CA 0.092 62.234 62.300 -0.264 0.000 1.022 180 V CB 1.419 33.117 31.823 -0.208 0.000 1.056 180 V HN 2.652 nan 8.190 nan 0.000 0.436 181 G N 0.018 108.265 108.800 -0.923 0.000 2.466 181 G HA2 0.889 4.849 3.960 -0.001 0.000 0.291 181 G HA3 0.889 4.849 3.960 -0.001 0.000 0.291 181 G C -1.233 173.428 174.900 -0.399 0.000 1.460 181 G CA -0.157 44.604 45.100 -0.564 0.000 0.791 181 G HN 1.962 nan 8.290 nan 0.000 0.505 182 A N -0.817 121.904 122.820 -0.165 0.000 2.486 182 A HA 0.972 5.291 4.320 -0.001 0.000 0.300 182 A C -0.529 177.039 177.584 -0.026 0.000 1.048 182 A CA -0.174 51.811 52.037 -0.086 0.000 0.696 182 A CB 1.816 20.770 19.000 -0.077 0.000 1.278 182 A HN 2.292 nan 8.150 nan 0.000 0.405 183 V N -1.683 118.228 119.914 -0.006 0.000 2.876 183 V HA 1.029 5.149 4.120 -0.001 0.000 0.312 183 V C -0.214 175.878 176.094 -0.003 0.000 1.085 183 V CA -0.310 61.992 62.300 0.003 0.000 0.945 183 V CB 1.161 32.995 31.823 0.019 0.000 1.017 183 V HN 2.356 nan 8.190 nan 0.000 0.428 184 A N 3.493 126.311 122.820 -0.003 0.000 2.574 184 A HA 0.860 5.180 4.320 -0.001 0.000 0.297 184 A C -1.654 175.935 177.584 0.008 0.000 1.062 184 A CA -0.585 51.452 52.037 -0.000 0.000 0.686 184 A CB 1.886 20.886 19.000 -0.000 0.000 1.285 184 A HN 1.788 nan 8.150 nan 0.000 0.403 185 L N 2.204 123.437 121.223 0.018 0.000 2.313 185 L HA 0.713 5.052 4.340 -0.001 0.000 0.283 185 L C -0.415 176.479 176.870 0.041 0.000 1.013 185 L CA -0.241 54.619 54.840 0.034 0.000 0.816 185 L CB 1.320 43.409 42.059 0.051 0.000 1.236 185 L HN 0.859 nan 8.230 nan 0.000 0.419 186 D N 3.181 123.602 120.400 0.035 0.000 2.478 186 D HA 0.210 4.849 4.640 -0.001 0.000 0.263 186 D C 0.824 177.148 176.300 0.041 0.000 1.153 186 D CA -0.426 53.594 54.000 0.035 0.000 1.038 186 D CB 0.644 41.458 40.800 0.023 0.000 1.120 186 D HN 0.523 nan 8.370 nan 0.000 0.564 187 L N -0.597 120.649 121.223 0.037 0.000 2.456 187 L HA -0.011 4.328 4.340 -0.001 0.000 0.224 187 L C 0.827 177.716 176.870 0.031 0.000 1.148 187 L CA 0.821 55.683 54.840 0.037 0.000 0.825 187 L CB -0.305 41.773 42.059 0.032 0.000 0.937 187 L HN 0.386 nan 8.230 nan 0.000 0.450 188 D N -0.129 120.288 120.400 0.027 0.000 2.339 188 D HA 0.092 4.732 4.640 -0.001 0.000 0.217 188 D C 1.557 177.874 176.300 0.028 0.000 1.050 188 D CA 0.925 54.940 54.000 0.024 0.000 0.856 188 D CB 0.818 41.629 40.800 0.018 0.000 0.922 188 D HN 0.333 nan 8.370 nan 0.000 0.518 189 G N 1.398 110.219 108.800 0.036 0.000 2.141 189 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.242 189 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.242 189 G C 0.105 175.028 174.900 0.038 0.000 0.982 189 G CA -0.460 44.667 45.100 0.044 0.000 0.662 189 G HN 0.172 nan 8.290 nan 0.000 0.527 190 N N 0.162 118.878 118.700 0.027 0.000 2.499 190 N HA 0.577 5.316 4.740 -0.001 0.000 0.281 190 N C 0.177 175.697 175.510 0.016 0.000 1.098 190 N CA -0.023 53.036 53.050 0.016 0.000 0.979 190 N CB 1.463 39.954 38.487 0.007 0.000 1.121 190 N HN 0.300 nan 8.380 nan 0.000 0.466 191 L N 1.323 122.549 121.223 0.007 0.000 2.325 191 L HA 0.756 5.095 4.340 -0.001 0.000 0.278 191 L C 0.081 176.936 176.870 -0.025 0.000 1.023 191 L CA -0.647 54.193 54.840 -0.000 0.000 0.811 191 L CB 1.559 43.621 42.059 0.005 0.000 1.249 191 L HN 0.520 nan 8.230 nan 0.000 0.431 192 A N 2.365 125.171 122.820 -0.022 0.000 2.587 192 A HA 0.964 5.284 4.320 -0.001 0.000 0.293 192 A C -1.501 176.068 177.584 -0.024 0.000 1.087 192 A CA -0.370 51.647 52.037 -0.033 0.000 0.692 192 A CB 1.982 20.968 19.000 -0.023 0.000 1.291 192 A HN 0.754 nan 8.150 nan 0.000 0.407 193 A N -0.253 122.551 122.820 -0.026 0.000 2.515 193 A HA 1.006 5.326 4.320 -0.001 0.000 0.298 193 A C -0.467 177.114 177.584 -0.006 0.000 1.059 193 A CA 0.028 52.062 52.037 -0.005 0.000 0.698 193 A CB 1.464 20.474 19.000 0.016 0.000 1.289 193 A HN 2.631 nan 8.150 nan 0.000 0.404 194 A N 0.593 123.410 122.820 -0.006 0.000 2.572 194 A HA 0.931 5.251 4.320 -0.001 0.000 0.295 194 A C -0.601 176.971 177.584 -0.020 0.000 1.072 194 A CA -0.427 51.603 52.037 -0.012 0.000 0.691 194 A CB 1.573 20.558 19.000 -0.025 0.000 1.291 194 A HN 1.221 nan 8.150 nan 0.000 0.404 195 T N 0.653 115.200 114.554 -0.012 0.000 2.933 195 T HA 0.735 5.085 4.350 -0.001 0.000 0.305 195 T C -0.710 173.976 174.700 -0.022 0.000 1.092 195 T CA -0.478 61.616 62.100 -0.010 0.000 1.008 195 T CB 1.664 70.560 68.868 0.047 0.000 1.102 195 T HN 1.088 nan 8.240 nan 0.000 0.469 196 S N 0.930 116.607 115.700 -0.037 0.000 2.541 196 S HA 0.861 5.330 4.470 -0.001 0.000 0.271 196 S C -1.196 173.382 174.600 -0.038 0.000 1.133 196 S CA -0.432 57.742 58.200 -0.043 0.000 0.876 196 S CB 2.083 65.250 63.200 -0.056 0.000 1.105 196 S HN 0.905 nan 8.310 nan 0.000 0.470 197 T N 1.278 115.801 114.554 -0.051 0.000 2.821 197 T HA 0.587 4.937 4.350 -0.001 0.000 0.306 197 T C 0.671 175.320 174.700 -0.086 0.000 1.313 197 T CA 0.178 62.251 62.100 -0.046 0.000 1.012 197 T CB 1.090 69.943 68.868 -0.025 0.000 1.298 197 T HN 0.808 nan 8.240 nan 0.000 0.502 198 G N 0.080 108.833 108.800 -0.078 0.000 3.088 198 G HA2 0.512 4.471 3.960 -0.001 0.000 0.217 198 G HA3 0.512 4.471 3.960 -0.001 0.000 0.217 198 G C 1.004 175.881 174.900 -0.039 0.000 1.159 198 G CA 0.539 45.582 45.100 -0.096 0.000 0.760 198 G HN 1.564 nan 8.290 nan 0.000 0.550 199 G N 0.359 109.146 108.800 -0.022 0.000 2.662 199 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.236 199 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.236 199 G C 0.047 174.953 174.900 0.009 0.000 1.212 199 G CA 0.125 45.221 45.100 -0.008 0.000 0.968 199 G HN 1.126 nan 8.290 nan 0.000 0.576 200 M N -0.687 118.926 119.600 0.022 0.000 2.457 200 M HA 0.745 5.225 4.480 -0.001 0.000 0.300 200 M C -0.353 175.979 176.300 0.053 0.000 1.141 200 M CA -0.640 54.680 55.300 0.033 0.000 0.901 200 M CB 2.114 34.727 32.600 0.022 0.000 1.687 200 M HN 0.511 nan 8.290 nan 0.000 0.449 201 T N 2.928 117.520 114.554 0.065 0.000 2.902 201 T HA 0.082 4.431 4.350 -0.001 0.000 0.301 201 T C 0.685 175.418 174.700 0.055 0.000 1.012 201 T CA 1.094 63.243 62.100 0.083 0.000 1.151 201 T CB -0.178 68.738 68.868 0.079 0.000 0.946 201 T HN 0.991 nan 8.240 nan 0.000 0.542 202 N N 1.248 119.983 118.700 0.059 0.000 2.782 202 N HA -0.170 4.569 4.740 -0.001 0.000 0.251 202 N C -0.048 175.480 175.510 0.030 0.000 1.101 202 N CA 0.709 53.777 53.050 0.031 0.000 0.764 202 N CB -0.876 37.615 38.487 0.007 0.000 1.122 202 N HN 0.714 nan 8.380 nan 0.000 0.561 203 K N 0.525 120.948 120.400 0.039 0.000 2.485 203 K HA 0.046 4.365 4.320 -0.001 0.000 0.277 203 K C 0.144 176.759 176.600 0.026 0.000 0.990 203 K CA -0.397 55.908 56.287 0.029 0.000 0.994 203 K CB 0.237 32.755 32.500 0.030 0.000 0.906 203 K HN 0.225 nan 8.250 nan 0.000 0.488 204 L N 7.253 128.488 121.223 0.020 0.000 2.513 204 L HA 0.105 4.444 4.340 -0.001 0.000 0.272 204 L C -2.259 174.623 176.870 0.020 0.000 1.187 204 L CA -1.071 53.780 54.840 0.018 0.000 0.895 204 L CB 0.258 42.326 42.059 0.015 0.000 1.147 204 L HN 0.561 nan 8.230 nan 0.000 0.483 205 P HA 0.209 nan 4.420 nan 0.000 0.265 205 P C 0.561 177.873 177.300 0.019 0.000 1.193 205 P CA 0.873 63.987 63.100 0.023 0.000 0.765 205 P CB 0.702 32.418 31.700 0.027 0.000 0.823 206 G N 1.379 110.189 108.800 0.017 0.000 2.176 206 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.253 206 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.253 206 G C 0.414 175.320 174.900 0.010 0.000 0.979 206 G CA -0.375 44.733 45.100 0.013 0.000 0.641 206 G HN 0.717 nan 8.290 nan 0.000 0.530 207 R N 0.633 121.140 120.500 0.011 0.000 2.490 207 R HA 0.509 4.848 4.340 -0.001 0.000 0.280 207 R C -0.653 175.651 176.300 0.006 0.000 1.077 207 R CA 0.142 56.247 56.100 0.010 0.000 1.065 207 R CB 0.928 31.235 30.300 0.012 0.000 1.003 207 R HN 0.274 nan 8.270 nan 0.000 0.470 208 V N 3.832 123.749 119.914 0.005 0.000 2.487 208 V HA 0.467 4.587 4.120 -0.001 0.000 0.298 208 V C 0.829 176.927 176.094 0.006 0.000 1.028 208 V CA -0.600 61.702 62.300 0.002 0.000 0.860 208 V CB 1.640 33.463 31.823 0.001 0.000 0.991 208 V HN 0.981 nan 8.190 nan 0.000 0.427 209 G N 2.112 110.911 108.800 -0.000 0.000 2.606 209 G HA2 0.295 4.254 3.960 -0.001 0.000 0.262 209 G HA3 0.295 4.254 3.960 -0.001 0.000 0.262 209 G C 0.642 175.544 174.900 0.004 0.000 1.394 209 G CA 0.372 45.471 45.100 -0.002 0.000 1.044 209 G HN 0.717 nan 8.290 nan 0.000 0.553 210 D N -0.837 119.560 120.400 -0.004 0.000 2.277 210 D HA -0.079 4.560 4.640 -0.001 0.000 0.208 210 D C 2.106 178.418 176.300 0.019 0.000 0.962 210 D CA 1.105 55.120 54.000 0.025 0.000 0.865 210 D CB -0.273 40.554 40.800 0.045 0.000 0.939 210 D HN 0.204 nan 8.370 nan 0.000 0.510 211 S N 1.586 117.281 115.700 -0.007 0.000 2.374 211 S HA -0.085 4.385 4.470 -0.001 0.000 0.227 211 S C -0.840 173.771 174.600 0.018 0.000 1.037 211 S CA 1.484 59.686 58.200 0.004 0.000 1.024 211 S CB -0.946 62.249 63.200 -0.009 0.000 0.861 211 S HN 0.435 nan 8.310 nan 0.000 0.456 212 P HA 0.240 nan 4.420 nan 0.000 0.262 212 P C -0.394 176.919 177.300 0.021 0.000 1.304 212 P CA 0.283 63.390 63.100 0.011 0.000 0.859 212 P CB -0.095 31.604 31.700 -0.003 0.000 1.310 213 L N 0.615 121.858 121.223 0.034 0.000 2.265 213 L HA 0.285 4.624 4.340 -0.001 0.000 0.289 213 L C 0.347 177.255 176.870 0.064 0.000 1.033 213 L CA -1.116 53.748 54.840 0.039 0.000 0.814 213 L CB 1.852 43.933 42.059 0.036 0.000 1.203 213 L HN -0.330 nan 8.230 nan 0.000 0.423 214 V N 3.835 123.788 119.914 0.064 0.000 2.557 214 V HA 0.074 4.194 4.120 -0.001 0.000 0.301 214 V C 1.350 177.509 176.094 0.109 0.000 1.026 214 V CA 1.674 64.039 62.300 0.109 0.000 1.137 214 V CB 0.396 32.275 31.823 0.093 0.000 0.917 214 V HN 1.153 nan 8.190 nan 0.000 0.484 215 G N 3.766 112.676 108.800 0.183 0.000 2.253 215 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.251 215 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.251 215 G C 0.811 175.779 174.900 0.114 0.000 0.998 215 G CA 0.604 45.769 45.100 0.109 0.000 0.621 215 G HN 1.246 nan 8.290 nan 0.000 0.524 216 A N -0.220 122.672 122.820 0.119 0.000 1.919 216 A HA 0.645 4.964 4.320 -0.001 0.000 0.211 216 A C 2.419 180.113 177.584 0.183 0.000 1.310 216 A CA 1.675 53.796 52.037 0.140 0.000 0.651 216 A CB -0.503 18.565 19.000 0.114 0.000 0.996 216 A HN 1.485 nan 8.150 nan 0.000 0.479 217 G N -2.200 106.685 108.800 0.142 0.000 2.939 217 G HA2 0.354 4.313 3.960 -0.001 0.000 0.216 217 G HA3 0.354 4.313 3.960 -0.001 0.000 0.216 217 G C 0.008 174.989 174.900 0.135 0.000 1.125 217 G CA 0.816 45.990 45.100 0.124 0.000 0.766 217 G HN 0.779 nan 8.290 nan 0.000 0.541 218 C N -0.543 118.849 119.300 0.154 0.000 2.931 218 C HA 0.765 5.225 4.460 -0.001 0.000 0.370 218 C C -2.195 172.939 174.990 0.240 0.000 1.071 218 C CA -1.170 57.941 59.018 0.155 0.000 1.266 218 C CB 0.598 28.396 27.740 0.096 0.000 1.691 218 C HN 0.346 nan 8.230 nan 0.000 0.511 219 Y N 3.625 123.970 120.300 0.075 0.000 2.521 219 Y HA 0.704 5.254 4.550 -0.001 0.000 0.328 219 Y C -0.951 174.990 175.900 0.070 0.000 1.151 219 Y CA 0.380 58.532 58.100 0.086 0.000 1.054 219 Y CB 1.591 40.134 38.460 0.139 0.000 1.338 219 Y HN 1.246 nan 8.280 nan 0.000 0.453 220 A N 4.715 127.062 122.820 -0.788 0.000 2.517 220 A HA 0.680 5.000 4.320 -0.001 0.000 0.297 220 A C -2.060 175.144 177.584 -0.633 0.000 1.050 220 A CA -0.656 51.083 52.037 -0.496 0.000 0.694 220 A CB 1.637 20.516 19.000 -0.203 0.000 1.277 220 A HN 0.653 nan 8.150 nan 0.000 0.400 221 N N 1.526 120.035 118.700 -0.318 0.000 2.503 221 N HA 0.152 4.892 4.740 -0.001 0.000 0.287 221 N C -0.260 175.230 175.510 -0.034 0.000 1.096 221 N CA -0.427 52.535 53.050 -0.147 0.000 0.936 221 N CB 1.542 40.033 38.487 0.006 0.000 1.570 221 N HN 0.509 nan 8.380 nan 0.000 0.504 222 N N 1.958 120.640 118.700 -0.029 0.000 2.192 222 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 222 N C 1.328 176.828 175.510 -0.018 0.000 1.013 222 N CA 1.632 54.680 53.050 -0.003 0.000 0.863 222 N CB 0.066 38.547 38.487 -0.009 0.000 0.990 222 N HN 0.683 nan 8.380 nan 0.000 0.430 223 A N -0.884 121.903 122.820 -0.055 0.000 2.169 223 A HA 0.105 4.424 4.320 -0.001 0.000 0.212 223 A C 1.876 179.350 177.584 -0.183 0.000 1.153 223 A CA 1.276 53.212 52.037 -0.168 0.000 0.756 223 A CB -0.026 18.915 19.000 -0.099 0.000 0.813 223 A HN 0.420 nan 8.150 nan 0.000 0.471 224 S N -2.823 112.883 115.700 0.010 0.000 3.884 224 S HA 0.537 5.006 4.470 -0.001 0.000 0.174 224 S C 0.017 174.720 174.600 0.171 0.000 0.872 224 S CA 0.462 58.729 58.200 0.112 0.000 1.015 224 S CB 0.293 63.517 63.200 0.040 0.000 1.395 224 S HN 0.839 nan 8.310 nan 0.000 0.737 225 V N 0.543 120.527 119.914 0.118 0.000 3.147 225 V HA 0.783 4.902 4.120 -0.001 0.000 0.299 225 V C -1.825 174.318 176.094 0.083 0.000 1.302 225 V CA -0.274 62.082 62.300 0.094 0.000 1.015 225 V CB 1.839 33.706 31.823 0.073 0.000 1.086 225 V HN 1.112 nan 8.190 nan 0.000 0.437 226 A N 4.321 127.173 122.820 0.053 0.000 2.318 226 A HA 0.914 5.234 4.320 -0.001 0.000 0.324 226 A C -1.296 176.330 177.584 0.070 0.000 1.170 226 A CA -0.488 51.572 52.037 0.038 0.000 0.810 226 A CB 1.639 20.643 19.000 0.007 0.000 1.198 226 A HN 1.146 nan 8.150 nan 0.000 0.484 227 V N 1.250 121.229 119.914 0.108 0.000 2.760 227 V HA 0.731 4.850 4.120 -0.001 0.000 0.309 227 V C -0.106 176.069 176.094 0.135 0.000 1.077 227 V CA -0.482 61.892 62.300 0.124 0.000 0.910 227 V CB 2.033 33.947 31.823 0.152 0.000 1.008 227 V HN 0.958 nan 8.190 nan 0.000 0.424 228 S N 2.699 118.484 115.700 0.143 0.000 2.538 228 S HA 0.726 5.196 4.470 -0.001 0.000 0.288 228 S C -0.720 173.997 174.600 0.194 0.000 1.108 228 S CA -0.298 58.012 58.200 0.184 0.000 0.971 228 S CB 1.269 64.588 63.200 0.197 0.000 1.041 228 S HN 0.836 nan 8.310 nan 0.000 0.483 229 C N 1.880 121.273 119.300 0.155 0.000 2.595 229 C HA 0.952 5.411 4.460 -0.001 0.000 0.338 229 C C 0.193 175.077 174.990 -0.177 0.000 1.219 229 C CA -0.479 58.557 59.018 0.031 0.000 1.811 229 C CB 1.546 29.381 27.740 0.158 0.000 2.313 229 C HN 0.870 nan 8.230 nan 0.000 0.499 230 T N 0.153 114.484 114.554 -0.373 0.000 3.071 230 T HA 0.699 5.048 4.350 -0.001 0.000 0.311 230 T C -0.325 174.069 174.700 -0.510 0.000 1.042 230 T CA 0.650 62.507 62.100 -0.406 0.000 1.028 230 T CB 0.915 69.533 68.868 -0.416 0.000 1.068 230 T HN 1.443 nan 8.240 nan 0.000 0.451 231 G N 1.912 110.344 108.800 -0.614 0.000 2.360 231 G HA2 0.390 4.349 3.960 -0.001 0.000 0.276 231 G HA3 0.390 4.349 3.960 -0.001 0.000 0.276 231 G C -0.471 174.185 174.900 -0.407 0.000 1.256 231 G CA 0.032 44.812 45.100 -0.534 0.000 0.890 231 G HN 1.089 nan 8.290 nan 0.000 0.486 232 T N -0.369 114.090 114.554 -0.159 0.000 2.775 232 T HA 0.479 4.829 4.350 -0.001 0.000 0.287 232 T C 1.667 176.388 174.700 0.035 0.000 0.909 232 T CA 0.861 62.961 62.100 -0.000 0.000 1.081 232 T CB 0.881 69.815 68.868 0.110 0.000 0.891 232 T HN 1.536 nan 8.240 nan 0.000 0.544 233 G N 3.027 111.804 108.800 -0.038 0.000 2.440 233 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.218 233 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.218 233 G C 1.267 176.234 174.900 0.111 0.000 1.154 233 G CA 0.483 45.575 45.100 -0.013 0.000 0.767 233 G HN 0.678 nan 8.290 nan 0.000 0.552 234 E N -0.075 120.183 120.200 0.097 0.000 2.085 234 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 234 E C 2.732 179.405 176.600 0.122 0.000 0.994 234 E CA 0.865 57.320 56.400 0.091 0.000 0.801 234 E CB -0.349 29.389 29.700 0.063 0.000 0.743 234 E HN 0.287 nan 8.360 nan 0.000 0.453 235 V N 0.043 120.060 119.914 0.172 0.000 2.453 235 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 235 V C 1.637 177.808 176.094 0.130 0.000 1.048 235 V CA 1.321 63.698 62.300 0.127 0.000 1.049 235 V CB -0.423 31.462 31.823 0.103 0.000 0.672 235 V HN 0.207 nan 8.190 nan 0.000 0.457 236 F N -0.247 119.708 119.950 0.009 0.000 2.234 236 F HA -0.033 4.494 4.527 -0.001 0.000 0.299 236 F C 2.071 177.880 175.800 0.014 0.000 1.087 236 F CA 1.113 59.120 58.000 0.011 0.000 1.340 236 F CB -0.549 38.459 39.000 0.013 0.000 1.031 236 F HN 0.092 nan 8.300 nan 0.000 0.500 237 I N -0.323 120.362 120.570 0.190 0.000 2.163 237 I HA -0.258 3.912 4.170 -0.001 0.000 0.240 237 I C 2.379 178.535 176.117 0.065 0.000 1.081 237 I CA 1.237 62.600 61.300 0.105 0.000 1.353 237 I CB -0.454 37.592 38.000 0.077 0.000 1.054 237 I HN -0.035 nan 8.210 nan 0.000 0.407 238 R N 0.830 121.363 120.500 0.055 0.000 2.120 238 R HA -0.085 4.255 4.340 -0.001 0.000 0.234 238 R C 1.916 178.223 176.300 0.012 0.000 1.123 238 R CA 1.412 57.529 56.100 0.028 0.000 0.975 238 R CB -0.305 30.009 30.300 0.024 0.000 0.866 238 R HN 0.366 nan 8.270 nan 0.000 0.446 239 A N 0.525 123.345 122.820 -0.001 0.000 2.348 239 A HA 0.171 4.491 4.320 -0.001 0.000 0.224 239 A C 0.150 177.727 177.584 -0.011 0.000 1.227 239 A CA -0.333 51.687 52.037 -0.028 0.000 0.885 239 A CB 0.391 19.339 19.000 -0.087 0.000 0.933 239 A HN 0.151 nan 8.150 nan 0.000 0.506 240 L N -1.545 119.693 121.223 0.025 0.000 3.965 240 L HA -0.317 4.022 4.340 -0.001 0.000 0.476 240 L C 1.811 178.706 176.870 0.041 0.000 1.201 240 L CA 0.763 55.634 54.840 0.052 0.000 0.710 240 L CB -3.040 39.060 42.059 0.068 0.000 1.509 240 L HN 0.550 nan 8.230 nan 0.000 0.815 241 A N 0.782 123.619 122.820 0.028 0.000 1.884 241 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 241 A C 2.305 179.902 177.584 0.022 0.000 1.197 241 A CA 2.740 54.761 52.037 -0.027 0.000 0.637 241 A CB -0.151 18.812 19.000 -0.061 0.000 0.827 241 A HN 0.821 nan 8.150 nan 0.000 0.450 242 A N -2.195 120.684 122.820 0.099 0.000 1.898 242 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 242 A C 2.178 179.779 177.584 0.029 0.000 1.181 242 A CA 1.627 53.732 52.037 0.113 0.000 0.620 242 A CB -0.755 18.367 19.000 0.203 0.000 0.819 242 A HN 0.711 nan 8.150 nan 0.000 0.442 243 Y N 0.739 120.920 120.300 -0.198 0.000 2.293 243 Y HA -0.139 4.411 4.550 -0.001 0.000 0.291 243 Y C 1.921 177.652 175.900 -0.282 0.000 1.137 243 Y CA 1.571 59.392 58.100 -0.465 0.000 1.202 243 Y CB -0.283 37.874 38.460 -0.506 0.000 0.990 243 Y HN 0.412 nan 8.280 nan 0.000 0.537 244 D N -0.061 120.227 120.400 -0.186 0.000 2.144 244 D HA -0.194 4.445 4.640 -0.001 0.000 0.199 244 D C 2.143 178.292 176.300 -0.251 0.000 0.984 244 D CA 1.349 55.224 54.000 -0.208 0.000 0.834 244 D CB -0.164 40.576 40.800 -0.099 0.000 0.955 244 D HN 0.318 nan 8.370 nan 0.000 0.465 245 I N 0.730 121.184 120.570 -0.193 0.000 2.127 245 I HA -0.269 3.900 4.170 -0.001 0.000 0.241 245 I C 2.449 178.433 176.117 -0.221 0.000 1.075 245 I CA 1.267 62.475 61.300 -0.153 0.000 1.334 245 I CB -1.337 36.619 38.000 -0.073 0.000 1.040 245 I HN 0.012 nan 8.210 nan 0.000 0.405 246 A N 0.898 123.531 122.820 -0.311 0.000 1.883 246 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 246 A C 2.568 179.818 177.584 -0.557 0.000 1.186 246 A CA 2.265 54.086 52.037 -0.361 0.000 0.624 246 A CB -0.852 17.909 19.000 -0.398 0.000 0.822 246 A HN 0.451 nan 8.150 nan 0.000 0.444 247 A N -0.540 121.796 122.820 -0.807 0.000 1.930 247 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 247 A C 2.174 179.479 177.584 -0.464 0.000 1.175 247 A CA 1.405 52.941 52.037 -0.837 0.000 0.627 247 A CB -0.578 18.032 19.000 -0.650 0.000 0.815 247 A HN 0.464 nan 8.150 nan 0.000 0.443 248 L N -1.161 119.890 121.223 -0.287 0.000 2.046 248 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 248 L C 2.879 179.671 176.870 -0.129 0.000 1.077 248 L CA 1.593 56.342 54.840 -0.151 0.000 0.747 248 L CB -0.411 41.577 42.059 -0.118 0.000 0.896 248 L HN 0.440 nan 8.230 nan 0.000 0.432 249 M N -1.029 118.475 119.600 -0.160 0.000 2.123 249 M HA -0.186 4.293 4.480 -0.001 0.000 0.263 249 M C 1.940 178.176 176.300 -0.106 0.000 1.069 249 M CA 1.614 56.853 55.300 -0.102 0.000 1.133 249 M CB -0.452 32.101 32.600 -0.077 0.000 1.356 249 M HN 0.135 nan 8.290 nan 0.000 0.415 250 D N -0.339 119.923 120.400 -0.230 0.000 2.097 250 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 250 D C 1.622 177.887 176.300 -0.058 0.000 0.984 250 D CA 1.751 55.614 54.000 -0.229 0.000 0.826 250 D CB 0.109 40.613 40.800 -0.493 0.000 0.973 250 D HN 0.300 nan 8.370 nan 0.000 0.460 251 Y N -0.667 119.607 120.300 -0.045 0.000 2.441 251 Y HA 0.355 4.905 4.550 -0.001 0.000 0.288 251 Y C 2.447 178.330 175.900 -0.028 0.000 1.118 251 Y CA 0.636 58.718 58.100 -0.031 0.000 1.215 251 Y CB -0.834 37.606 38.460 -0.032 0.000 1.118 251 Y HN 0.009 nan 8.280 nan 0.000 0.547 252 G N -0.783 108.073 108.800 0.093 0.000 2.623 252 G HA2 0.240 4.200 3.960 -0.001 0.000 0.214 252 G HA3 0.240 4.200 3.960 -0.001 0.000 0.214 252 G C 1.578 176.492 174.900 0.022 0.000 1.138 252 G CA 0.494 45.620 45.100 0.044 0.000 0.794 252 G HN 0.589 nan 8.290 nan 0.000 0.535 253 G N -0.727 108.083 108.800 0.017 0.000 2.153 253 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.252 253 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.252 253 G C 0.274 175.171 174.900 -0.004 0.000 0.994 253 G CA 0.262 45.369 45.100 0.011 0.000 0.698 253 G HN 0.397 nan 8.290 nan 0.000 0.521 254 L N 1.665 122.876 121.223 -0.020 0.000 2.461 254 L HA 0.493 4.832 4.340 -0.001 0.000 0.272 254 L C 1.594 178.446 176.870 -0.029 0.000 1.197 254 L CA 0.766 55.590 54.840 -0.028 0.000 0.836 254 L CB 1.007 43.041 42.059 -0.042 0.000 1.105 254 L HN 0.542 nan 8.230 nan 0.000 0.477 255 S N 2.113 117.795 115.700 -0.031 0.000 2.589 255 S HA 0.081 4.551 4.470 -0.001 0.000 0.265 255 S C 1.097 175.670 174.600 -0.046 0.000 1.342 255 S CA -0.439 57.739 58.200 -0.036 0.000 1.005 255 S CB 0.374 63.552 63.200 -0.037 0.000 0.909 255 S HN 0.576 nan 8.310 nan 0.000 0.555 256 L N 1.785 122.977 121.223 -0.052 0.000 2.012 256 L HA 0.006 4.345 4.340 -0.001 0.000 0.210 256 L C 2.632 179.466 176.870 -0.060 0.000 1.073 256 L CA 2.511 57.317 54.840 -0.057 0.000 0.748 256 L CB -1.621 40.400 42.059 -0.063 0.000 0.891 256 L HN 0.943 nan 8.230 nan 0.000 0.431 257 A N -0.844 121.940 122.820 -0.061 0.000 1.877 257 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 257 A C 2.178 179.728 177.584 -0.058 0.000 1.186 257 A CA 1.895 53.895 52.037 -0.062 0.000 0.620 257 A CB -0.693 18.272 19.000 -0.059 0.000 0.822 257 A HN 0.617 nan 8.150 nan 0.000 0.443 258 E N -0.346 119.823 120.200 -0.051 0.000 2.077 258 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 258 E C 2.332 178.899 176.600 -0.055 0.000 0.989 258 E CA 0.987 57.357 56.400 -0.049 0.000 0.800 258 E CB -0.296 29.380 29.700 -0.041 0.000 0.746 258 E HN 0.620 nan 8.360 nan 0.000 0.452 259 A N 0.685 123.470 122.820 -0.058 0.000 1.902 259 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 259 A C 2.423 179.966 177.584 -0.068 0.000 1.181 259 A CA 1.265 53.261 52.037 -0.067 0.000 0.623 259 A CB -0.893 18.062 19.000 -0.075 0.000 0.818 259 A HN 0.374 nan 8.150 nan 0.000 0.443 260 C N -1.108 118.154 119.300 -0.063 0.000 2.432 260 C HA -0.074 4.386 4.460 -0.001 0.000 0.277 260 C C 2.719 177.668 174.990 -0.068 0.000 1.249 260 C CA 1.431 60.412 59.018 -0.061 0.000 1.725 260 C CB -1.019 26.686 27.740 -0.058 0.000 2.028 260 C HN 0.789 nan 8.230 nan 0.000 0.477 261 E N 1.227 121.387 120.200 -0.068 0.000 2.058 261 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 261 E C 2.243 178.801 176.600 -0.069 0.000 0.997 261 E CA 1.651 58.009 56.400 -0.070 0.000 0.801 261 E CB -0.270 29.392 29.700 -0.063 0.000 0.746 261 E HN 0.443 nan 8.360 nan 0.000 0.450 262 R N -0.118 120.343 120.500 -0.065 0.000 2.083 262 R HA -0.096 4.243 4.340 -0.001 0.000 0.237 262 R C 2.165 178.418 176.300 -0.079 0.000 1.137 262 R CA 1.966 58.027 56.100 -0.065 0.000 0.951 262 R CB -0.915 29.348 30.300 -0.061 0.000 0.851 262 R HN 0.198 nan 8.270 nan 0.000 0.434 263 V N -0.622 119.238 119.914 -0.090 0.000 2.255 263 V HA -0.157 3.962 4.120 -0.001 0.000 0.243 263 V C 2.282 178.293 176.094 -0.138 0.000 1.038 263 V CA 1.789 64.018 62.300 -0.118 0.000 1.008 263 V CB -0.345 31.406 31.823 -0.120 0.000 0.645 263 V HN 0.212 nan 8.190 nan 0.000 0.449 264 V N -0.571 119.276 119.914 -0.111 0.000 2.488 264 V HA -0.141 3.978 4.120 -0.001 0.000 0.246 264 V C 2.189 178.234 176.094 -0.083 0.000 1.046 264 V CA 1.484 63.724 62.300 -0.099 0.000 1.053 264 V CB -0.427 31.368 31.823 -0.047 0.000 0.679 264 V HN 0.413 nan 8.190 nan 0.000 0.458 265 M N -1.014 118.539 119.600 -0.079 0.000 2.492 265 M HA 0.172 4.651 4.480 -0.001 0.000 0.255 265 M C 1.579 177.841 176.300 -0.063 0.000 1.139 265 M CA 0.872 56.130 55.300 -0.070 0.000 1.096 265 M CB -0.350 32.205 32.600 -0.075 0.000 1.360 265 M HN 0.441 nan 8.290 nan 0.000 0.480 266 E N 0.091 120.250 120.200 -0.069 0.000 2.756 266 E HA 0.088 4.438 4.350 -0.001 0.000 0.192 266 E C 1.788 178.348 176.600 -0.067 0.000 1.022 266 E CA -0.012 56.352 56.400 -0.060 0.000 1.224 266 E CB 0.575 30.242 29.700 -0.054 0.000 1.252 266 E HN 0.254 nan 8.360 nan 0.000 0.494 267 K N 1.232 121.583 120.400 -0.081 0.000 2.002 267 K HA -0.054 4.266 4.320 -0.001 0.000 0.209 267 K C 2.279 178.816 176.600 -0.105 0.000 1.048 267 K CA 1.116 57.351 56.287 -0.086 0.000 0.930 267 K CB -0.147 32.296 32.500 -0.095 0.000 0.714 267 K HN 0.031 nan 8.250 nan 0.000 0.438 268 L N 0.607 121.738 121.223 -0.154 0.000 1.994 268 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 268 L C -0.745 176.065 176.870 -0.101 0.000 1.071 268 L CA 1.379 56.103 54.840 -0.192 0.000 0.745 268 L CB -1.522 40.318 42.059 -0.365 0.000 0.892 268 L HN 0.091 nan 8.230 nan 0.000 0.431 269 P HA -0.200 nan 4.420 nan 0.000 0.216 269 P C 1.462 178.744 177.300 -0.029 0.000 1.150 269 P CA 1.886 64.966 63.100 -0.034 0.000 0.843 269 P CB -0.045 31.636 31.700 -0.032 0.000 0.787 270 A N -0.899 121.898 122.820 -0.038 0.000 2.019 270 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 270 A C 1.984 179.554 177.584 -0.025 0.000 1.164 270 A CA 1.292 53.311 52.037 -0.030 0.000 0.644 270 A CB -1.488 17.491 19.000 -0.034 0.000 0.805 270 A HN 0.176 nan 8.150 nan 0.000 0.449 271 L N -1.233 119.971 121.223 -0.031 0.000 2.611 271 L HA 0.230 4.569 4.340 -0.001 0.000 0.229 271 L C 1.501 178.369 176.870 -0.003 0.000 1.137 271 L CA 0.449 55.277 54.840 -0.019 0.000 0.901 271 L CB -0.039 42.003 42.059 -0.029 0.000 1.098 271 L HN 0.568 nan 8.230 nan 0.000 0.456 272 G N 0.066 108.866 108.800 -0.001 0.000 2.136 272 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.242 272 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.242 272 G C 0.477 175.401 174.900 0.039 0.000 0.989 272 G CA -0.062 45.048 45.100 0.017 0.000 0.682 272 G HN 0.506 nan 8.290 nan 0.000 0.522 273 G N -0.618 108.202 108.800 0.034 0.000 2.400 273 G HA2 0.650 4.610 3.960 -0.001 0.000 0.301 273 G HA3 0.650 4.610 3.960 -0.001 0.000 0.301 273 G C -0.169 174.805 174.900 0.124 0.000 1.154 273 G CA 0.548 45.708 45.100 0.100 0.000 0.852 273 G HN 0.834 nan 8.290 nan 0.000 0.511 274 S N -0.769 115.071 115.700 0.233 0.000 2.548 274 S HA 0.939 5.409 4.470 -0.001 0.000 0.286 274 S C 0.363 175.145 174.600 0.302 0.000 1.098 274 S CA 0.182 58.501 58.200 0.198 0.000 0.930 274 S CB 1.983 65.254 63.200 0.118 0.000 1.070 274 S HN 1.774 nan 8.310 nan 0.000 0.480 275 G N 0.584 109.542 108.800 0.263 0.000 2.291 275 G HA2 0.487 4.447 3.960 -0.001 0.000 0.249 275 G HA3 0.487 4.447 3.960 -0.001 0.000 0.249 275 G C -0.520 174.543 174.900 0.272 0.000 1.340 275 G CA 0.011 45.247 45.100 0.227 0.000 1.017 275 G HN 1.270 nan 8.290 nan 0.000 0.470 276 G N -1.568 107.369 108.800 0.229 0.000 2.619 276 G HA2 0.937 4.896 3.960 -0.001 0.000 0.305 276 G HA3 0.937 4.896 3.960 -0.001 0.000 0.305 276 G C -1.447 173.529 174.900 0.126 0.000 1.330 276 G CA 0.596 45.818 45.100 0.204 0.000 0.789 276 G HN 2.118 nan 8.290 nan 0.000 0.487 277 L N -1.897 119.378 121.223 0.087 0.000 2.720 277 L HA 0.887 5.226 4.340 -0.001 0.000 0.261 277 L C -0.783 176.119 176.870 0.054 0.000 1.046 277 L CA -1.238 53.627 54.840 0.043 0.000 0.886 277 L CB 1.567 43.697 42.059 0.118 0.000 1.493 277 L HN 0.968 nan 8.230 nan 0.000 0.407 278 I N -1.244 119.375 120.570 0.082 0.000 2.646 278 I HA 1.059 5.228 4.170 -0.001 0.000 0.299 278 I C -0.587 175.563 176.117 0.055 0.000 1.036 278 I CA -0.877 60.469 61.300 0.077 0.000 1.074 278 I CB 1.996 40.073 38.000 0.128 0.000 1.258 278 I HN 1.041 nan 8.210 nan 0.000 0.430 279 A N 6.053 128.877 122.820 0.007 0.000 2.547 279 A HA 0.830 5.149 4.320 -0.001 0.000 0.297 279 A C -1.280 176.284 177.584 -0.034 0.000 1.056 279 A CA -0.489 51.550 52.037 0.002 0.000 0.688 279 A CB 1.513 20.514 19.000 0.001 0.000 1.282 279 A HN 0.731 nan 8.150 nan 0.000 0.400 280 I N 2.356 122.916 120.570 -0.017 0.000 2.498 280 I HA 0.376 4.546 4.170 -0.001 0.000 0.290 280 I C -0.826 175.287 176.117 -0.006 0.000 1.032 280 I CA -0.678 60.604 61.300 -0.029 0.000 1.073 280 I CB 2.283 40.269 38.000 -0.024 0.000 1.251 280 I HN 0.874 nan 8.210 nan 0.000 0.426 281 D N 2.749 123.135 120.400 -0.024 0.000 2.387 281 D HA 0.126 4.766 4.640 -0.001 0.000 0.255 281 D C 0.874 177.157 176.300 -0.029 0.000 1.081 281 D CA -0.377 53.611 54.000 -0.020 0.000 0.994 281 D CB 0.560 41.317 40.800 -0.072 0.000 1.127 281 D HN 0.687 nan 8.370 nan 0.000 0.513 282 H N -1.795 117.279 119.070 0.008 0.000 2.518 282 H HA 0.072 4.627 4.556 -0.001 0.000 0.289 282 H C 0.518 175.859 175.328 0.022 0.000 1.051 282 H CA 1.221 57.277 56.048 0.014 0.000 1.280 282 H CB -0.176 29.592 29.762 0.009 0.000 1.380 282 H HN 0.515 nan 8.280 nan 0.000 0.566 283 E N 0.256 120.195 120.200 -0.434 0.000 2.465 283 E HA 0.149 4.498 4.350 -0.001 0.000 0.191 283 E C 1.030 177.587 176.600 -0.073 0.000 1.053 283 E CA 0.148 56.407 56.400 -0.236 0.000 0.869 283 E CB 0.544 30.060 29.700 -0.307 0.000 0.977 283 E HN 0.755 nan 8.360 nan 0.000 0.483 284 G N 2.024 110.811 108.800 -0.023 0.000 2.159 284 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.256 284 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.256 284 G C -0.009 174.964 174.900 0.121 0.000 0.977 284 G CA -0.274 44.881 45.100 0.092 0.000 0.652 284 G HN 0.199 nan 8.290 nan 0.000 0.531 285 N N -0.100 118.607 118.700 0.012 0.000 2.492 285 N HA 0.368 5.108 4.740 -0.001 0.000 0.262 285 N C -0.156 175.317 175.510 -0.062 0.000 1.202 285 N CA 0.386 53.431 53.050 -0.009 0.000 0.926 285 N CB 2.308 40.759 38.487 -0.059 0.000 1.078 285 N HN 0.326 nan 8.380 nan 0.000 0.454 286 V N 0.550 120.380 119.914 -0.140 0.000 2.680 286 V HA 0.811 4.931 4.120 -0.001 0.000 0.309 286 V C -1.023 174.885 176.094 -0.309 0.000 1.052 286 V CA -0.532 61.608 62.300 -0.265 0.000 0.908 286 V CB 1.499 33.043 31.823 -0.465 0.000 1.001 286 V HN 0.809 nan 8.190 nan 0.000 0.431 287 A N 5.823 128.499 122.820 -0.239 0.000 2.486 287 A HA 0.867 5.186 4.320 -0.001 0.000 0.300 287 A C -1.578 175.928 177.584 -0.129 0.000 1.048 287 A CA -0.443 51.480 52.037 -0.190 0.000 0.696 287 A CB 1.784 20.715 19.000 -0.116 0.000 1.278 287 A HN 0.886 nan 8.150 nan 0.000 0.405 288 L N 3.124 124.296 121.223 -0.084 0.000 2.678 288 L HA 0.327 4.667 4.340 -0.001 0.000 0.250 288 L C -2.367 174.601 176.870 0.163 0.000 1.455 288 L CA -0.826 54.040 54.840 0.043 0.000 0.823 288 L CB 1.197 43.294 42.059 0.062 0.000 1.107 288 L HN 0.464 nan 8.230 nan 0.000 0.514 289 P HA 0.351 nan 4.420 nan 0.000 0.275 289 P C -0.935 176.474 177.300 0.181 0.000 1.228 289 P CA -0.091 63.023 63.100 0.024 0.000 0.786 289 P CB 0.948 32.633 31.700 -0.027 0.000 0.927 290 F N 0.027 119.969 119.950 -0.014 0.000 2.604 290 F HA 0.417 4.943 4.527 -0.001 0.000 0.316 290 F C 0.372 176.172 175.800 -0.000 0.000 1.136 290 F CA -1.251 56.747 58.000 -0.004 0.000 0.989 290 F CB 0.250 39.240 39.000 -0.016 0.000 1.258 290 F HN 0.145 nan 8.300 nan 0.000 0.451 291 N N -0.611 118.159 118.700 0.116 0.000 2.398 291 N HA 0.062 4.802 4.740 -0.001 0.000 0.188 291 N C 0.290 175.859 175.510 0.098 0.000 1.122 291 N CA 0.554 53.628 53.050 0.039 0.000 0.866 291 N CB -0.325 38.175 38.487 0.021 0.000 0.970 291 N HN 0.758 nan 8.380 nan 0.000 0.462 292 T N -2.327 112.354 114.554 0.211 0.000 2.732 292 T HA 0.196 4.545 4.350 -0.001 0.000 0.287 292 T C 0.879 175.735 174.700 0.261 0.000 0.993 292 T CA -0.542 61.675 62.100 0.195 0.000 0.966 292 T CB 1.030 69.989 68.868 0.151 0.000 1.047 292 T HN 0.107 nan 8.240 nan 0.000 0.527 293 E N 0.257 120.562 120.200 0.175 0.000 2.107 293 E HA 0.169 4.518 4.350 -0.001 0.000 0.191 293 E C 1.082 177.864 176.600 0.303 0.000 0.982 293 E CA 0.683 57.195 56.400 0.187 0.000 0.809 293 E CB -0.102 29.658 29.700 0.100 0.000 0.756 293 E HN 0.800 nan 8.360 nan 0.000 0.459 294 G N 0.310 109.196 108.800 0.144 0.000 2.694 294 G HA2 0.628 4.588 3.960 -0.001 0.000 0.290 294 G HA3 0.628 4.588 3.960 -0.001 0.000 0.290 294 G C -1.514 173.022 174.900 -0.607 0.000 1.386 294 G CA -0.703 44.311 45.100 -0.143 0.000 0.872 294 G HN 0.010 nan 8.290 nan 0.000 0.475 295 M N 0.458 119.485 119.600 -0.955 0.000 2.294 295 M HA 0.438 4.917 4.480 -0.001 0.000 0.280 295 M C -1.850 174.117 176.300 -0.555 0.000 1.085 295 M CA -0.761 54.050 55.300 -0.814 0.000 0.969 295 M CB 1.590 33.583 32.600 -1.012 0.000 1.770 295 M HN 0.505 nan 8.290 nan 0.000 0.485 296 Y N 4.736 124.908 120.300 -0.212 0.000 2.569 296 Y HA 0.423 4.973 4.550 -0.001 0.000 0.332 296 Y C 0.563 176.384 175.900 -0.131 0.000 1.120 296 Y CA 0.350 58.373 58.100 -0.128 0.000 1.416 296 Y CB 0.197 38.646 38.460 -0.018 0.000 1.210 296 Y HN 0.570 nan 8.280 nan 0.000 0.528 297 R N 1.278 121.812 120.500 0.056 0.000 2.712 297 R HA 0.972 5.311 4.340 -0.001 0.000 0.272 297 R C -2.040 174.313 176.300 0.088 0.000 1.032 297 R CA -1.210 54.925 56.100 0.058 0.000 0.874 297 R CB 1.525 31.854 30.300 0.048 0.000 1.256 297 R HN 0.641 nan 8.270 nan 0.000 0.468 298 A N 1.164 124.060 122.820 0.126 0.000 2.597 298 A HA 0.748 5.067 4.320 -0.001 0.000 0.292 298 A C -2.117 175.605 177.584 0.229 0.000 1.057 298 A CA -0.529 51.579 52.037 0.117 0.000 0.674 298 A CB 1.599 20.609 19.000 0.015 0.000 1.278 298 A HN 0.894 nan 8.150 nan 0.000 0.416 299 W N 0.193 121.470 121.300 -0.038 0.000 3.153 299 W HA 0.724 5.384 4.660 -0.001 0.000 0.316 299 W C -0.543 175.925 176.519 -0.086 0.000 1.255 299 W CA -0.693 56.605 57.345 -0.078 0.000 1.192 299 W CB 0.961 30.365 29.460 -0.094 0.000 1.400 299 W HN 1.859 nan 8.180 nan 0.000 0.568 300 G N 1.043 109.839 108.800 -0.007 0.000 2.691 300 G HA2 0.495 4.454 3.960 -0.001 0.000 0.298 300 G HA3 0.495 4.454 3.960 -0.001 0.000 0.298 300 G C -2.464 172.398 174.900 -0.063 0.000 1.471 300 G CA -0.980 44.023 45.100 -0.162 0.000 0.912 300 G HN 0.476 nan 8.290 nan 0.000 0.553 301 Y N 1.070 121.445 120.300 0.125 0.000 2.480 301 Y HA 0.388 4.937 4.550 -0.001 0.000 0.338 301 Y C 1.375 177.304 175.900 0.048 0.000 1.220 301 Y CA 0.768 58.935 58.100 0.111 0.000 1.430 301 Y CB 1.089 39.620 38.460 0.119 0.000 1.311 301 Y HN 0.769 nan 8.280 nan 0.000 0.575 302 A N 2.275 125.213 122.820 0.197 0.000 2.566 302 A HA 0.352 4.672 4.320 -0.001 0.000 0.245 302 A C 1.383 179.029 177.584 0.104 0.000 1.056 302 A CA 0.772 52.877 52.037 0.113 0.000 0.757 302 A CB -1.178 17.879 19.000 0.095 0.000 0.979 302 A HN 1.477 nan 8.150 nan 0.000 0.508 303 G N 2.240 111.078 108.800 0.063 0.000 2.176 303 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.253 303 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.253 303 G C -0.108 174.816 174.900 0.040 0.000 0.979 303 G CA 0.437 45.563 45.100 0.044 0.000 0.641 303 G HN 0.810 nan 8.290 nan 0.000 0.530 304 D N 0.324 120.758 120.400 0.057 0.000 2.449 304 D HA 0.624 5.263 4.640 -0.001 0.000 0.250 304 D C 0.767 177.062 176.300 -0.008 0.000 1.050 304 D CA 0.504 54.526 54.000 0.037 0.000 1.024 304 D CB 0.959 41.812 40.800 0.087 0.000 1.218 304 D HN 0.286 nan 8.370 nan 0.000 0.566 305 T N -0.968 113.563 114.554 -0.039 0.000 2.897 305 T HA 0.499 4.848 4.350 -0.001 0.000 0.294 305 T C -2.171 172.434 174.700 -0.157 0.000 1.004 305 T CA -1.254 60.800 62.100 -0.076 0.000 1.106 305 T CB 1.077 69.906 68.868 -0.065 0.000 0.949 305 T HN 0.128 nan 8.240 nan 0.000 0.520 306 P HA 0.384 nan 4.420 nan 0.000 0.277 306 P C -0.703 176.371 177.300 -0.377 0.000 1.271 306 P CA -0.463 62.458 63.100 -0.299 0.000 0.795 306 P CB 0.616 32.201 31.700 -0.191 0.000 1.101 307 T N -0.076 114.130 114.554 -0.579 0.000 2.876 307 T HA 0.578 4.928 4.350 -0.001 0.000 0.289 307 T C -0.302 174.237 174.700 -0.269 0.000 1.014 307 T CA -0.419 61.404 62.100 -0.461 0.000 0.986 307 T CB 1.386 69.836 68.868 -0.696 0.000 1.021 307 T HN 0.613 nan 8.240 nan 0.000 0.458 308 T N -0.628 113.868 114.554 -0.097 0.000 2.916 308 T HA 0.906 5.256 4.350 -0.001 0.000 0.292 308 T C -0.196 174.528 174.700 0.039 0.000 1.055 308 T CA -0.890 61.205 62.100 -0.008 0.000 1.009 308 T CB 2.098 70.967 68.868 0.002 0.000 1.118 308 T HN 0.910 nan 8.240 nan 0.000 0.497 309 G N -0.206 108.626 108.800 0.052 0.000 2.698 309 G HA2 0.622 4.582 3.960 -0.001 0.000 0.293 309 G HA3 0.622 4.582 3.960 -0.001 0.000 0.293 309 G C -0.347 174.514 174.900 -0.064 0.000 1.437 309 G CA -0.894 44.220 45.100 0.023 0.000 0.852 309 G HN 0.766 nan 8.290 nan 0.000 0.499 310 I N -0.918 119.528 120.570 -0.208 0.000 4.228 310 I HA 0.234 4.404 4.170 -0.001 0.000 0.298 310 I C 0.343 176.184 176.117 -0.460 0.000 1.206 310 I CA -0.097 60.931 61.300 -0.452 0.000 1.322 310 I CB 0.257 37.791 38.000 -0.776 0.000 1.411 310 I HN 0.386 nan 8.210 nan 0.000 0.454 311 Y N 1.449 121.720 120.300 -0.050 0.000 2.771 311 Y HA 0.431 4.981 4.550 -0.001 0.000 0.389 311 Y C 0.849 176.818 175.900 0.115 0.000 1.289 311 Y CA -1.151 56.943 58.100 -0.010 0.000 1.485 311 Y CB -0.330 38.135 38.460 0.009 0.000 1.596 311 Y HN -0.235 nan 8.280 nan 0.000 0.721 312 R N 1.608 122.314 120.500 0.345 0.000 2.694 312 R HA 0.107 4.447 4.340 -0.001 0.000 0.268 312 R C 0.041 176.502 176.300 0.268 0.000 1.061 312 R CA -0.442 55.843 56.100 0.307 0.000 1.133 312 R CB 0.152 30.553 30.300 0.168 0.000 1.020 312 R HN 0.616 nan 8.270 nan 0.000 0.475 313 E N 2.440 122.782 120.200 0.237 0.000 2.392 313 E HA 0.086 4.436 4.350 -0.001 0.000 0.259 313 E C -0.485 176.181 176.600 0.109 0.000 1.108 313 E CA -0.442 56.061 56.400 0.171 0.000 0.916 313 E CB 1.072 30.851 29.700 0.132 0.000 0.989 313 E HN 0.361 nan 8.360 nan 0.000 0.432 314 K N 0.000 120.460 120.400 0.099 0.000 2.780 314 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 314 K CA 0.000 56.329 56.287 0.070 0.000 0.838 314 K CB 0.000 32.541 32.500 0.069 0.000 1.064 314 K HN 0.000 nan 8.250 nan 0.000 0.543