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 2zak_1_B 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 QLLAARKXXX XXXXXXXXXX XXXXXXGAVG AVALDLDGNL AAATSTGGMT DATA SEQUENCE NKLPGRVGDS PLVGAGCYAN NASVAVSCTG TGEVFIRALA AYDIAALMDY DATA SEQUENCE GGLSLAEACE RVVMEKLPAL GGSGGLIAID HEGNVALPFN TEGMYRAWGY DATA SEQUENCE AGDTPTTGIY RE 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 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.947 174.900 0.078 0.000 0.946 2 G CA 0.000 45.133 45.100 0.056 0.000 0.502 3 K N 1.599 122.065 120.400 0.109 0.000 2.206 3 K HA 0.557 4.878 4.320 0.002 0.000 0.268 3 K C 0.712 177.429 176.600 0.195 0.000 1.111 3 K CA -0.253 56.149 56.287 0.191 0.000 0.955 3 K CB 1.684 34.335 32.500 0.253 0.000 1.406 3 K HN 0.448 nan 8.250 nan 0.000 0.427 4 A N 2.402 125.305 122.820 0.139 0.000 2.477 4 A HA 0.317 4.638 4.320 0.002 0.000 0.246 4 A C -0.202 177.404 177.584 0.037 0.000 1.078 4 A CA -0.312 51.770 52.037 0.075 0.000 0.770 4 A CB 0.653 19.684 19.000 0.051 0.000 1.011 4 A HN 0.500 nan 8.150 nan 0.000 0.494 5 V N 3.741 123.615 119.914 -0.066 0.000 3.087 5 V HA 0.750 4.871 4.120 0.002 0.000 0.306 5 V C -1.096 174.920 176.094 -0.129 0.000 1.187 5 V CA -0.713 61.446 62.300 -0.236 0.000 0.999 5 V CB 1.992 33.441 31.823 -0.624 0.000 1.049 5 V HN 1.018 nan 8.190 nan 0.000 0.431 6 I N 4.285 124.793 120.570 -0.103 0.000 2.689 6 I HA 0.937 5.108 4.170 0.002 0.000 0.299 6 I C -0.550 175.578 176.117 0.019 0.000 1.059 6 I CA -0.402 60.876 61.300 -0.038 0.000 1.055 6 I CB 2.031 40.015 38.000 -0.026 0.000 1.243 6 I HN 0.995 nan 8.210 nan 0.000 0.425 7 A N 7.409 130.251 122.820 0.038 0.000 2.435 7 A HA 0.853 5.174 4.320 0.002 0.000 0.304 7 A C -1.072 176.547 177.584 0.058 0.000 1.064 7 A CA -0.626 51.473 52.037 0.103 0.000 0.727 7 A CB 1.555 20.615 19.000 0.100 0.000 1.284 7 A HN 0.784 nan 8.150 nan 0.000 0.415 8 I N -1.224 119.386 120.570 0.067 0.000 3.145 8 I HA 0.936 5.107 4.170 0.002 0.000 0.313 8 I C -0.671 175.480 176.117 0.058 0.000 1.122 8 I CA -1.054 60.239 61.300 -0.012 0.000 0.987 8 I CB 2.425 40.366 38.000 -0.098 0.000 1.236 8 I HN 0.975 nan 8.210 nan 0.000 0.453 9 H N 0.016 119.059 119.070 -0.045 0.000 2.980 9 H HA 0.766 5.323 4.556 0.002 0.000 0.367 9 H C -0.540 174.749 175.328 -0.064 0.000 1.206 9 H CA -0.758 55.276 56.048 -0.023 0.000 1.126 9 H CB 1.838 31.590 29.762 -0.016 0.000 1.838 9 H HN 0.819 nan 8.280 nan 0.000 0.552 10 G N -0.166 108.772 108.800 0.229 0.000 3.969 10 G HA2 0.552 4.513 3.960 0.002 0.000 0.291 10 G HA3 0.552 4.513 3.960 0.002 0.000 0.291 10 G C 0.085 175.283 174.900 0.498 0.000 1.016 10 G CA -0.149 45.116 45.100 0.276 0.000 0.819 10 G HN 1.269 nan 8.290 nan 0.000 0.493 11 G N -1.029 108.047 108.800 0.460 0.000 2.742 11 G HA2 0.493 4.455 3.960 0.002 0.000 0.686 11 G HA3 0.493 4.455 3.960 0.002 0.000 0.686 11 G C -0.406 174.506 174.900 0.020 0.000 1.220 11 G CA -0.290 44.951 45.100 0.236 0.000 0.783 11 G HN 1.270 nan 8.290 nan 0.000 0.646 12 A N 0.340 123.097 122.820 -0.104 0.000 2.337 12 A HA 1.219 5.540 4.320 0.002 0.000 0.331 12 A C 0.892 178.411 177.584 -0.108 0.000 1.137 12 A CA 0.630 52.556 52.037 -0.186 0.000 0.807 12 A CB 1.684 20.591 19.000 -0.156 0.000 1.250 12 A HN 2.850 nan 8.150 nan 0.000 0.468 13 G N -1.113 107.617 108.800 -0.116 0.000 2.455 13 G HA2 0.530 4.491 3.960 0.002 0.000 0.223 13 G HA3 0.530 4.491 3.960 0.002 0.000 0.223 13 G C 0.264 175.145 174.900 -0.033 0.000 1.226 13 G CA 0.104 45.179 45.100 -0.041 0.000 0.948 13 G HN 1.740 nan 8.290 nan 0.000 0.478 14 A N 0.490 123.305 122.820 -0.007 0.000 2.324 14 A HA 0.421 4.742 4.320 0.002 0.000 0.240 14 A C 0.923 178.513 177.584 0.010 0.000 1.347 14 A CA -0.039 52.006 52.037 0.014 0.000 1.036 14 A CB -1.034 17.981 19.000 0.024 0.000 0.917 14 A HN 0.648 nan 8.150 nan 0.000 0.519 15 I N 2.271 122.815 120.570 -0.043 0.000 2.948 15 I HA -0.032 4.139 4.170 0.002 0.000 0.284 15 I C 0.709 176.909 176.117 0.137 0.000 1.181 15 I CA 0.726 61.997 61.300 -0.048 0.000 1.372 15 I CB -1.600 36.206 38.000 -0.324 0.000 1.443 15 I HN 0.420 nan 8.210 nan 0.000 0.554 16 S N 6.693 122.474 115.700 0.136 0.000 2.454 16 S HA 0.459 4.930 4.470 0.002 0.000 0.306 16 S C 1.150 175.823 174.600 0.122 0.000 1.100 16 S CA -0.944 57.332 58.200 0.126 0.000 1.087 16 S CB 2.584 65.819 63.200 0.059 0.000 1.019 16 S HN 0.468 nan 8.310 nan 0.000 0.480 17 R N 2.245 122.740 120.500 -0.009 0.000 2.140 17 R HA -0.182 4.159 4.340 0.002 0.000 0.250 17 R C 2.228 178.523 176.300 -0.009 0.000 1.150 17 R CA 1.926 57.961 56.100 -0.109 0.000 0.966 17 R CB -1.458 28.672 30.300 -0.284 0.000 0.869 17 R HN 0.916 nan 8.270 nan 0.000 0.445 18 A N 0.529 123.346 122.820 -0.005 0.000 2.168 18 A HA -0.121 4.200 4.320 0.002 0.000 0.215 18 A C 1.811 179.412 177.584 0.028 0.000 1.152 18 A CA 0.936 52.977 52.037 0.007 0.000 0.716 18 A CB -0.077 18.923 19.000 0.000 0.000 0.794 18 A HN 0.393 nan 8.150 nan 0.000 0.465 19 Q N -1.222 118.606 119.800 0.047 0.000 2.396 19 Q HA 0.247 4.588 4.340 0.002 0.000 0.209 19 Q C 0.068 176.112 176.000 0.073 0.000 0.906 19 Q CA 0.037 55.872 55.803 0.054 0.000 0.927 19 Q CB 0.289 29.060 28.738 0.056 0.000 1.069 19 Q HN 0.465 nan 8.270 nan 0.000 0.523 20 M N 0.822 120.479 119.600 0.095 0.000 2.367 20 M HA 0.274 4.755 4.480 0.002 0.000 0.339 20 M C 0.214 176.575 176.300 0.101 0.000 1.177 20 M CA -0.187 55.188 55.300 0.125 0.000 1.068 20 M CB 1.498 34.215 32.600 0.195 0.000 1.602 20 M HN -0.021 nan 8.290 nan 0.000 0.457 21 S N 1.325 117.086 115.700 0.102 0.000 2.690 21 S HA 0.425 4.896 4.470 0.002 0.000 0.291 21 S C 0.637 175.298 174.600 0.101 0.000 1.138 21 S CA -0.853 57.396 58.200 0.081 0.000 1.013 21 S CB 1.444 64.681 63.200 0.061 0.000 1.053 21 S HN 0.676 nan 8.310 nan 0.000 0.539 22 L N 0.858 122.130 121.223 0.081 0.000 2.093 22 L HA -0.008 4.333 4.340 0.002 0.000 0.208 22 L C 2.499 179.420 176.870 0.084 0.000 1.085 22 L CA 1.778 56.672 54.840 0.089 0.000 0.755 22 L CB -1.093 41.006 42.059 0.067 0.000 0.904 22 L HN 0.738 nan 8.230 nan 0.000 0.435 23 Q N -0.354 119.483 119.800 0.062 0.000 2.084 23 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 23 Q C 2.233 178.261 176.000 0.047 0.000 0.978 23 Q CA 1.931 57.760 55.803 0.044 0.000 0.844 23 Q CB -0.389 28.364 28.738 0.026 0.000 0.898 23 Q HN 0.667 nan 8.270 nan 0.000 0.426 24 Q N 0.700 120.541 119.800 0.068 0.000 2.030 24 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 24 Q C 2.033 178.142 176.000 0.182 0.000 0.986 24 Q CA 1.585 57.443 55.803 0.092 0.000 0.843 24 Q CB -0.095 28.724 28.738 0.137 0.000 0.904 24 Q HN 0.454 nan 8.270 nan 0.000 0.420 25 E N 0.362 120.693 120.200 0.219 0.000 2.097 25 E HA -0.218 4.133 4.350 0.002 0.000 0.196 25 E C 1.997 178.717 176.600 0.200 0.000 1.000 25 E CA 1.068 57.623 56.400 0.258 0.000 0.804 25 E CB -0.173 29.669 29.700 0.236 0.000 0.740 25 E HN 0.331 nan 8.360 nan 0.000 0.454 26 L N 0.500 121.797 121.223 0.123 0.000 2.046 26 L HA -0.171 4.170 4.340 0.002 0.000 0.208 26 L C 2.530 179.427 176.870 0.045 0.000 1.077 26 L CA 0.766 55.655 54.840 0.082 0.000 0.747 26 L CB -0.388 41.703 42.059 0.054 0.000 0.896 26 L HN 0.087 nan 8.230 nan 0.000 0.432 27 R N -0.298 120.196 120.500 -0.011 0.000 2.096 27 R HA -0.203 4.138 4.340 0.002 0.000 0.240 27 R C 2.149 178.356 176.300 -0.155 0.000 1.139 27 R CA 1.647 57.676 56.100 -0.119 0.000 0.952 27 R CB -1.168 28.992 30.300 -0.233 0.000 0.854 27 R HN 0.342 nan 8.270 nan 0.000 0.436 28 Y N 0.927 121.179 120.300 -0.080 0.000 2.145 28 Y HA -0.145 4.406 4.550 0.002 0.000 0.286 28 Y C 2.474 178.396 175.900 0.037 0.000 1.145 28 Y CA 1.004 59.042 58.100 -0.104 0.000 1.148 28 Y CB -0.357 37.995 38.460 -0.179 0.000 0.981 28 Y HN -0.068 nan 8.280 nan 0.000 0.507 29 I N 0.119 120.811 120.570 0.202 0.000 2.226 29 I HA -0.267 3.904 4.170 0.002 0.000 0.245 29 I C 1.999 178.174 176.117 0.098 0.000 1.100 29 I CA 1.651 63.040 61.300 0.148 0.000 1.374 29 I CB -1.186 36.886 38.000 0.120 0.000 1.057 29 I HN 0.352 nan 8.210 nan 0.000 0.413 30 E N 0.972 121.210 120.200 0.063 0.000 2.072 30 E HA -0.128 4.223 4.350 0.002 0.000 0.191 30 E C 2.386 179.012 176.600 0.044 0.000 0.985 30 E CA 1.322 57.743 56.400 0.035 0.000 0.801 30 E CB -0.141 29.564 29.700 0.009 0.000 0.750 30 E HN 0.485 nan 8.360 nan 0.000 0.452 31 A N 1.038 123.896 122.820 0.064 0.000 1.858 31 A HA -0.174 4.147 4.320 0.002 0.000 0.216 31 A C 2.196 179.857 177.584 0.128 0.000 1.190 31 A CA 1.159 53.264 52.037 0.115 0.000 0.617 31 A CB -0.769 18.357 19.000 0.210 0.000 0.827 31 A HN 0.138 nan 8.150 nan 0.000 0.443 32 L N -0.630 120.701 121.223 0.181 0.000 2.042 32 L HA -0.194 4.148 4.340 0.002 0.000 0.210 32 L C 2.922 179.820 176.870 0.047 0.000 1.076 32 L CA 1.642 56.552 54.840 0.116 0.000 0.749 32 L CB -0.435 41.730 42.059 0.176 0.000 0.893 32 L HN 0.483 nan 8.230 nan 0.000 0.432 33 S N -0.647 115.080 115.700 0.046 0.000 2.368 33 S HA -0.161 4.310 4.470 0.002 0.000 0.224 33 S C 2.137 176.735 174.600 -0.003 0.000 1.029 33 S CA 1.174 59.381 58.200 0.011 0.000 0.988 33 S CB -0.120 63.087 63.200 0.012 0.000 0.838 33 S HN 0.435 nan 8.310 nan 0.000 0.462 34 A N 1.396 124.218 122.820 0.005 0.000 1.877 34 A HA -0.004 4.317 4.320 0.002 0.000 0.216 34 A C 2.097 179.671 177.584 -0.017 0.000 1.186 34 A CA 1.597 53.631 52.037 -0.005 0.000 0.620 34 A CB -0.797 18.203 19.000 0.001 0.000 0.822 34 A HN 0.620 nan 8.150 nan 0.000 0.443 35 I N -1.093 119.463 120.570 -0.024 0.000 2.202 35 I HA -0.177 3.994 4.170 0.002 0.000 0.242 35 I C 2.376 178.465 176.117 -0.046 0.000 1.091 35 I CA 1.079 62.351 61.300 -0.047 0.000 1.368 35 I CB -0.381 37.567 38.000 -0.087 0.000 1.058 35 I HN 0.209 nan 8.210 nan 0.000 0.410 36 V N 0.915 120.806 119.914 -0.039 0.000 2.407 36 V HA -0.283 3.838 4.120 0.002 0.000 0.248 36 V C 2.395 178.468 176.094 -0.035 0.000 1.055 36 V CA 2.086 64.366 62.300 -0.034 0.000 1.049 36 V CB -0.340 31.466 31.823 -0.028 0.000 0.662 36 V HN 0.426 nan 8.190 nan 0.000 0.455 37 E N -0.840 119.341 120.200 -0.033 0.000 2.072 37 E HA -0.185 4.166 4.350 0.002 0.000 0.191 37 E C 2.197 178.783 176.600 -0.023 0.000 0.985 37 E CA 1.727 58.110 56.400 -0.029 0.000 0.801 37 E CB -0.271 29.414 29.700 -0.025 0.000 0.750 37 E HN 0.595 nan 8.360 nan 0.000 0.452 38 T N 0.153 114.692 114.554 -0.024 0.000 2.720 38 T HA -0.157 4.194 4.350 0.002 0.000 0.268 38 T C 1.838 176.524 174.700 -0.023 0.000 1.037 38 T CA 1.323 63.410 62.100 -0.022 0.000 1.144 38 T CB -0.484 68.369 68.868 -0.025 0.000 0.864 38 T HN 0.368 nan 8.240 nan 0.000 0.444 39 G N 0.312 109.095 108.800 -0.028 0.000 2.403 39 G HA2 -0.163 3.798 3.960 0.002 0.000 0.216 39 G HA3 -0.163 3.798 3.960 0.002 0.000 0.216 39 G C 1.505 176.393 174.900 -0.020 0.000 1.154 39 G CA 0.398 45.482 45.100 -0.027 0.000 0.784 39 G HN 0.448 nan 8.290 nan 0.000 0.538 40 Q N 0.007 119.795 119.800 -0.020 0.000 2.050 40 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 40 Q C 2.616 178.613 176.000 -0.005 0.000 0.980 40 Q CA 1.222 57.017 55.803 -0.013 0.000 0.840 40 Q CB -0.080 28.648 28.738 -0.017 0.000 0.898 40 Q HN 0.399 nan 8.270 nan 0.000 0.424 41 K N 0.055 120.451 120.400 -0.008 0.000 2.057 41 K HA -0.120 4.201 4.320 0.002 0.000 0.207 41 K C 2.083 178.682 176.600 -0.003 0.000 1.049 41 K CA 1.291 57.576 56.287 -0.004 0.000 0.931 41 K CB -0.097 32.399 32.500 -0.007 0.000 0.714 41 K HN 0.226 nan 8.250 nan 0.000 0.440 42 M N 0.688 120.284 119.600 -0.006 0.000 2.108 42 M HA -0.207 4.274 4.480 0.002 0.000 0.261 42 M C 2.156 178.455 176.300 -0.001 0.000 1.066 42 M CA 1.644 56.941 55.300 -0.006 0.000 1.107 42 M CB -0.336 32.258 32.600 -0.010 0.000 1.356 42 M HN 0.129 nan 8.290 nan 0.000 0.406 43 L N -0.385 120.838 121.223 -0.000 0.000 2.056 43 L HA -0.188 4.153 4.340 0.002 0.000 0.207 43 L C 2.245 179.123 176.870 0.013 0.000 1.078 43 L CA 1.270 56.114 54.840 0.006 0.000 0.749 43 L CB -0.575 41.487 42.059 0.005 0.000 0.901 43 L HN 0.327 nan 8.230 nan 0.000 0.433 44 E N 0.298 120.507 120.200 0.014 0.000 2.118 44 E HA -0.200 4.151 4.350 0.002 0.000 0.195 44 E C 1.924 178.532 176.600 0.013 0.000 0.992 44 E CA 1.160 57.570 56.400 0.017 0.000 0.804 44 E CB -0.178 29.532 29.700 0.016 0.000 0.741 44 E HN 0.480 nan 8.360 nan 0.000 0.458 45 A N 0.293 123.118 122.820 0.008 0.000 2.259 45 A HA 0.312 4.633 4.320 0.002 0.000 0.208 45 A C 1.576 179.164 177.584 0.006 0.000 1.201 45 A CA 0.627 52.667 52.037 0.006 0.000 0.824 45 A CB -0.349 18.653 19.000 0.002 0.000 0.838 45 A HN 0.313 nan 8.150 nan 0.000 0.485 46 G N -0.450 108.355 108.800 0.008 0.000 2.137 46 G HA2 -0.203 3.758 3.960 0.002 0.000 0.237 46 G HA3 -0.203 3.758 3.960 0.002 0.000 0.237 46 G C -0.158 174.745 174.900 0.005 0.000 1.002 46 G CA 0.205 45.310 45.100 0.009 0.000 0.702 46 G HN 0.526 nan 8.290 nan 0.000 0.515 47 E N 0.821 121.023 120.200 0.003 0.000 2.390 47 E HA 0.382 4.733 4.350 0.002 0.000 0.261 47 E C 1.136 177.736 176.600 -0.000 0.000 1.076 47 E CA 0.456 56.856 56.400 -0.000 0.000 0.905 47 E CB 1.054 30.752 29.700 -0.003 0.000 0.984 47 E HN 0.688 nan 8.360 nan 0.000 0.427 48 S N 0.175 115.874 115.700 -0.002 0.000 2.576 48 S HA 0.235 4.706 4.470 0.002 0.000 0.276 48 S C 1.131 175.727 174.600 -0.007 0.000 1.339 48 S CA -0.125 58.073 58.200 -0.003 0.000 1.039 48 S CB 1.453 64.651 63.200 -0.005 0.000 0.902 48 S HN 0.556 nan 8.310 nan 0.000 0.516 49 A N 2.410 125.225 122.820 -0.007 0.000 1.948 49 A HA -0.080 4.241 4.320 0.002 0.000 0.220 49 A C 2.005 179.579 177.584 -0.016 0.000 1.177 49 A CA 1.671 53.702 52.037 -0.011 0.000 0.636 49 A CB -0.962 18.032 19.000 -0.010 0.000 0.815 49 A HN 0.978 nan 8.150 nan 0.000 0.449 50 L N 0.050 121.263 121.223 -0.016 0.000 2.017 50 L HA -0.153 4.188 4.340 0.002 0.000 0.208 50 L C 1.622 178.482 176.870 -0.016 0.000 1.073 50 L CA 2.577 57.406 54.840 -0.018 0.000 0.745 50 L CB -0.783 41.266 42.059 -0.016 0.000 0.894 50 L HN 0.319 nan 8.230 nan 0.000 0.432 51 D N -1.022 119.370 120.400 -0.013 0.000 2.144 51 D HA -0.128 4.513 4.640 0.002 0.000 0.200 51 D C 2.326 178.616 176.300 -0.017 0.000 0.978 51 D CA 1.359 55.351 54.000 -0.013 0.000 0.833 51 D CB -0.088 40.707 40.800 -0.009 0.000 0.961 51 D HN 0.258 nan 8.370 nan 0.000 0.470 52 V N 1.024 120.927 119.914 -0.018 0.000 2.237 52 V HA -0.212 3.909 4.120 0.002 0.000 0.245 52 V C 2.750 178.825 176.094 -0.032 0.000 1.046 52 V CA 1.801 64.087 62.300 -0.023 0.000 1.007 52 V CB -0.697 31.114 31.823 -0.020 0.000 0.638 52 V HN 0.191 nan 8.190 nan 0.000 0.445 53 V N -1.698 118.197 119.914 -0.032 0.000 2.515 53 V HA -0.209 3.912 4.120 0.002 0.000 0.250 53 V C 2.182 178.248 176.094 -0.045 0.000 1.058 53 V CA 2.510 64.785 62.300 -0.042 0.000 1.064 53 V CB -1.401 30.400 31.823 -0.036 0.000 0.675 53 V HN 0.568 nan 8.190 nan 0.000 0.461 54 T N 0.578 115.112 114.554 -0.034 0.000 2.708 54 T HA -0.173 4.178 4.350 0.002 0.000 0.266 54 T C 1.827 176.506 174.700 -0.035 0.000 1.037 54 T CA 2.100 64.182 62.100 -0.030 0.000 1.146 54 T CB -0.335 68.522 68.868 -0.018 0.000 0.865 54 T HN 0.645 nan 8.240 nan 0.000 0.435 55 E N 1.613 121.794 120.200 -0.033 0.000 2.051 55 E HA -0.036 4.315 4.350 0.002 0.000 0.192 55 E C 2.263 178.833 176.600 -0.051 0.000 0.991 55 E CA 1.437 57.816 56.400 -0.034 0.000 0.799 55 E CB -0.692 28.991 29.700 -0.028 0.000 0.748 55 E HN 0.414 nan 8.360 nan 0.000 0.449 56 A N 0.050 122.833 122.820 -0.062 0.000 1.883 56 A HA -0.174 4.147 4.320 0.002 0.000 0.217 56 A C 2.535 180.046 177.584 -0.121 0.000 1.186 56 A CA 1.919 53.903 52.037 -0.089 0.000 0.624 56 A CB -0.871 18.076 19.000 -0.089 0.000 0.822 56 A HN 0.207 nan 8.150 nan 0.000 0.444 57 V N -0.213 119.634 119.914 -0.111 0.000 2.515 57 V HA -0.200 3.921 4.120 0.002 0.000 0.250 57 V C 2.591 178.629 176.094 -0.093 0.000 1.058 57 V CA 2.009 64.234 62.300 -0.125 0.000 1.064 57 V CB -0.815 30.944 31.823 -0.108 0.000 0.675 57 V HN 0.605 nan 8.190 nan 0.000 0.461 58 R N -0.106 120.356 120.500 -0.063 0.000 2.091 58 R HA -0.145 4.196 4.340 0.002 0.000 0.238 58 R C 2.254 178.530 176.300 -0.041 0.000 1.136 58 R CA 1.619 57.696 56.100 -0.038 0.000 0.959 58 R CB -0.262 30.023 30.300 -0.024 0.000 0.856 58 R HN 0.445 nan 8.270 nan 0.000 0.437 59 L N 0.406 121.593 121.223 -0.059 0.000 2.093 59 L HA -0.163 4.178 4.340 0.002 0.000 0.208 59 L C 2.316 179.145 176.870 -0.069 0.000 1.085 59 L CA 0.917 55.724 54.840 -0.055 0.000 0.755 59 L CB -0.238 41.785 42.059 -0.060 0.000 0.904 59 L HN 0.242 nan 8.230 nan 0.000 0.435 60 L N -0.738 120.399 121.223 -0.144 0.000 2.156 60 L HA -0.141 4.200 4.340 0.002 0.000 0.208 60 L C 2.447 179.284 176.870 -0.054 0.000 1.095 60 L CA 0.972 55.675 54.840 -0.228 0.000 0.770 60 L CB -0.320 41.489 42.059 -0.417 0.000 0.914 60 L HN 0.245 nan 8.230 nan 0.000 0.439 61 E N -0.302 119.873 120.200 -0.041 0.000 2.072 61 E HA -0.192 4.160 4.350 0.002 0.000 0.191 61 E C 2.103 178.732 176.600 0.048 0.000 0.985 61 E CA 0.834 57.239 56.400 0.008 0.000 0.801 61 E CB 0.086 29.786 29.700 -0.000 0.000 0.750 61 E HN 0.351 nan 8.360 nan 0.000 0.452 62 E N 0.439 120.658 120.200 0.032 0.000 2.072 62 E HA -0.117 4.234 4.350 0.002 0.000 0.191 62 E C 0.843 177.472 176.600 0.049 0.000 0.985 62 E CA 0.288 56.708 56.400 0.035 0.000 0.801 62 E CB -0.625 29.084 29.700 0.013 0.000 0.750 62 E HN 0.158 nan 8.360 nan 0.000 0.452 63 C N 3.386 122.734 119.300 0.080 0.000 2.648 63 C HA 0.063 4.524 4.460 0.002 0.000 0.406 63 C C -1.362 173.700 174.990 0.119 0.000 1.406 63 C CA -1.388 57.705 59.018 0.125 0.000 1.610 63 C CB -0.024 27.879 27.740 0.272 0.000 2.451 63 C HN 0.098 nan 8.230 nan 0.000 0.608 64 P HA -0.012 nan 4.420 nan 0.000 0.237 64 P C 1.286 178.542 177.300 -0.073 0.000 1.178 64 P CA 0.959 64.056 63.100 -0.004 0.000 0.766 64 P CB -0.028 31.658 31.700 -0.024 0.000 0.876 65 L N -2.408 118.687 121.223 -0.213 0.000 2.201 65 L HA -0.038 4.303 4.340 0.002 0.000 0.212 65 L C 0.679 177.256 176.870 -0.490 0.000 1.105 65 L CA 0.893 55.408 54.840 -0.541 0.000 0.775 65 L CB -0.446 40.943 42.059 -1.117 0.000 0.913 65 L HN -0.058 nan 8.230 nan 0.000 0.440 66 F N -1.140 118.805 119.950 -0.008 0.000 2.458 66 F HA 0.241 4.769 4.527 0.002 0.000 0.330 66 F C 0.689 176.496 175.800 0.010 0.000 1.082 66 F CA -1.138 56.874 58.000 0.020 0.000 0.995 66 F CB 0.540 39.535 39.000 -0.009 0.000 1.170 66 F HN -0.240 nan 8.300 nan 0.000 0.478 67 N N 2.288 121.111 118.700 0.205 0.000 2.895 67 N HA 0.497 5.238 4.740 0.002 0.000 0.277 67 N C -1.292 174.256 175.510 0.063 0.000 1.185 67 N CA 0.160 53.274 53.050 0.107 0.000 1.106 67 N CB -0.228 38.317 38.487 0.097 0.000 1.422 67 N HN 0.773 nan 8.380 nan 0.000 0.521 68 A N 0.762 123.600 122.820 0.031 0.000 2.585 68 A HA 0.593 4.914 4.320 0.002 0.000 0.299 68 A C 0.726 178.287 177.584 -0.039 0.000 1.047 68 A CA -0.380 51.639 52.037 -0.030 0.000 0.723 68 A CB 0.227 19.213 19.000 -0.023 0.000 1.275 68 A HN 0.830 nan 8.150 nan 0.000 0.408 69 G N 0.689 109.421 108.800 -0.113 0.000 2.652 69 G HA2 -0.203 3.758 3.960 0.002 0.000 0.318 69 G HA3 -0.203 3.758 3.960 0.002 0.000 0.318 69 G C 0.379 175.341 174.900 0.104 0.000 1.295 69 G CA 0.690 45.773 45.100 -0.028 0.000 0.999 69 G HN 1.603 nan 8.290 nan 0.000 0.548 70 I N 2.563 123.263 120.570 0.217 0.000 2.556 70 I HA 0.380 4.551 4.170 0.002 0.000 0.284 70 I C 1.524 177.683 176.117 0.070 0.000 1.114 70 I CA 1.692 63.090 61.300 0.164 0.000 1.418 70 I CB 0.697 38.739 38.000 0.069 0.000 1.394 70 I HN 1.809 nan 8.210 nan 0.000 0.552 71 G N 4.270 113.088 108.800 0.030 0.000 2.132 71 G HA2 -0.149 3.812 3.960 0.002 0.000 0.228 71 G HA3 -0.149 3.812 3.960 0.002 0.000 0.228 71 G C 0.304 175.213 174.900 0.015 0.000 1.000 71 G CA -0.173 44.945 45.100 0.031 0.000 0.693 71 G HN 0.994 nan 8.290 nan 0.000 0.515 72 A N -0.289 122.486 122.820 -0.075 0.000 2.483 72 A HA 0.686 5.007 4.320 0.002 0.000 0.238 72 A C 1.336 178.926 177.584 0.011 0.000 1.070 72 A CA 0.376 52.360 52.037 -0.088 0.000 0.770 72 A CB 0.385 19.229 19.000 -0.261 0.000 1.008 72 A HN 1.943 nan 8.150 nan 0.000 0.497 73 V N -0.666 119.286 119.914 0.062 0.000 3.237 73 V HA 0.525 4.646 4.120 0.002 0.000 0.305 73 V C -0.066 176.075 176.094 0.079 0.000 1.096 73 V CA -0.356 62.026 62.300 0.136 0.000 1.130 73 V CB -0.087 31.812 31.823 0.126 0.000 1.048 73 V HN 0.531 nan 8.190 nan 0.000 0.484 74 F N 1.081 121.083 119.950 0.088 0.000 2.422 74 F HA 0.577 5.105 4.527 0.001 0.000 0.333 74 F C 1.152 176.939 175.800 -0.021 0.000 1.095 74 F CA 0.007 57.985 58.000 -0.036 0.000 1.038 74 F CB 1.775 40.776 39.000 0.003 0.000 1.156 74 F HN 0.934 nan 8.300 nan 0.000 0.483 75 T N -0.628 113.999 114.554 0.122 0.000 2.754 75 T HA 0.175 4.527 4.350 0.002 0.000 0.286 75 T C 1.486 176.248 174.700 0.103 0.000 0.997 75 T CA -0.586 61.565 62.100 0.085 0.000 0.982 75 T CB 0.732 69.626 68.868 0.042 0.000 1.027 75 T HN 0.714 nan 8.240 nan 0.000 0.529 76 R N -0.066 120.473 120.500 0.065 0.000 2.170 76 R HA -0.136 4.205 4.340 0.002 0.000 0.242 76 R C 0.490 176.822 176.300 0.053 0.000 1.145 76 R CA 1.759 57.888 56.100 0.049 0.000 0.984 76 R CB -0.367 29.954 30.300 0.035 0.000 0.869 76 R HN 0.647 nan 8.270 nan 0.000 0.455 77 D N 0.070 120.508 120.400 0.062 0.000 2.342 77 D HA 0.029 4.671 4.640 0.002 0.000 0.221 77 D C -0.376 175.976 176.300 0.087 0.000 1.101 77 D CA 0.148 54.185 54.000 0.061 0.000 0.837 77 D CB 0.314 41.144 40.800 0.051 0.000 0.938 77 D HN 0.187 nan 8.370 nan 0.000 0.508 78 E N -0.131 120.148 120.200 0.132 0.000 2.586 78 E HA -0.180 4.171 4.350 0.002 0.000 0.259 78 E C 0.033 176.764 176.600 0.218 0.000 1.107 78 E CA 0.774 57.312 56.400 0.230 0.000 0.754 78 E CB -1.657 28.129 29.700 0.143 0.000 1.335 78 E HN 0.426 nan 8.360 nan 0.000 0.411 79 T N -2.736 111.865 114.554 0.078 0.000 2.919 79 T HA 0.509 4.860 4.350 0.002 0.000 0.282 79 T C -0.155 174.354 174.700 -0.317 0.000 1.020 79 T CA -0.930 61.136 62.100 -0.057 0.000 0.994 79 T CB 1.649 70.524 68.868 0.011 0.000 1.180 79 T HN 0.156 nan 8.240 nan 0.000 0.566 80 H N 0.603 119.630 119.070 -0.071 0.000 2.589 80 H HA 0.467 5.024 4.556 0.002 0.000 0.335 80 H C -0.767 174.460 175.328 -0.169 0.000 1.019 80 H CA -0.492 55.442 56.048 -0.190 0.000 1.213 80 H CB 1.452 31.050 29.762 -0.273 0.000 1.472 80 H HN 0.692 nan 8.280 nan 0.000 0.508 81 E N 3.080 123.249 120.200 -0.052 0.000 2.176 81 E HA 0.351 4.702 4.350 0.002 0.000 0.267 81 E C -0.824 175.710 176.600 -0.109 0.000 0.893 81 E CA -0.933 55.427 56.400 -0.067 0.000 0.761 81 E CB 2.242 31.924 29.700 -0.030 0.000 1.133 81 E HN 0.161 nan 8.360 nan 0.000 0.409 82 L N 3.107 124.243 121.223 -0.145 0.000 2.362 82 L HA 0.460 4.801 4.340 0.002 0.000 0.271 82 L C -0.753 176.055 176.870 -0.105 0.000 1.002 82 L CA -0.518 54.216 54.840 -0.175 0.000 0.818 82 L CB 1.710 43.580 42.059 -0.315 0.000 1.298 82 L HN 0.459 nan 8.230 nan 0.000 0.420 83 D N 2.215 122.565 120.400 -0.084 0.000 2.732 83 D HA 0.812 5.453 4.640 0.002 0.000 0.229 83 D C -1.078 175.195 176.300 -0.046 0.000 1.152 83 D CA -0.440 53.530 54.000 -0.051 0.000 0.854 83 D CB 2.650 43.430 40.800 -0.035 0.000 1.590 83 D HN 0.595 nan 8.370 nan 0.000 0.468 84 A N 0.088 122.889 122.820 -0.031 0.000 2.612 84 A HA 0.693 5.014 4.320 0.002 0.000 0.293 84 A C -1.536 176.042 177.584 -0.011 0.000 1.075 84 A CA -0.669 51.353 52.037 -0.024 0.000 0.680 84 A CB 1.931 20.913 19.000 -0.030 0.000 1.279 84 A HN 0.700 nan 8.150 nan 0.000 0.411 85 C N 0.450 119.746 119.300 -0.006 0.000 2.994 85 C HA 0.892 5.353 4.460 0.002 0.000 0.305 85 C C -1.368 173.622 174.990 -0.000 0.000 1.251 85 C CA -0.092 58.928 59.018 0.003 0.000 1.478 85 C CB 1.049 28.799 27.740 0.016 0.000 1.922 85 C HN 1.808 nan 8.230 nan 0.000 0.472 86 V N 6.232 126.146 119.914 -0.001 0.000 2.888 86 V HA 0.798 4.919 4.120 0.002 0.000 0.309 86 V C -1.128 174.957 176.094 -0.015 0.000 1.114 86 V CA -0.406 61.889 62.300 -0.008 0.000 0.940 86 V CB 2.037 33.854 31.823 -0.010 0.000 1.021 86 V HN 1.078 nan 8.190 nan 0.000 0.426 87 M N 4.711 124.293 119.600 -0.030 0.000 2.378 87 M HA 0.549 5.030 4.480 0.002 0.000 0.289 87 M C -2.135 174.120 176.300 -0.076 0.000 1.136 87 M CA -0.481 54.783 55.300 -0.060 0.000 0.917 87 M CB 1.948 34.494 32.600 -0.089 0.000 1.669 87 M HN 0.805 nan 8.290 nan 0.000 0.461 88 D N 2.595 122.948 120.400 -0.077 0.000 2.349 88 D HA 0.414 5.055 4.640 0.002 0.000 0.232 88 D C 0.761 177.005 176.300 -0.094 0.000 1.071 88 D CA -0.083 53.876 54.000 -0.068 0.000 0.832 88 D CB 1.749 42.523 40.800 -0.043 0.000 1.086 88 D HN 0.795 nan 8.370 nan 0.000 0.504 89 G N 3.618 112.359 108.800 -0.098 0.000 2.650 89 G HA2 -0.218 3.743 3.960 0.002 0.000 0.214 89 G HA3 -0.218 3.743 3.960 0.002 0.000 0.214 89 G C 1.331 176.190 174.900 -0.068 0.000 1.136 89 G CA 0.042 45.073 45.100 -0.115 0.000 0.789 89 G HN 0.514 nan 8.290 nan 0.000 0.536 90 N N 0.792 119.465 118.700 -0.046 0.000 2.300 90 N HA -0.093 4.648 4.740 0.002 0.000 0.179 90 N C 2.208 177.702 175.510 -0.026 0.000 1.016 90 N CA 2.030 55.063 53.050 -0.029 0.000 0.876 90 N CB 0.006 38.482 38.487 -0.019 0.000 0.979 90 N HN 0.259 nan 8.380 nan 0.000 0.432 91 T N -3.229 111.305 114.554 -0.032 0.000 2.959 91 T HA 0.236 4.587 4.350 0.002 0.000 0.254 91 T C 0.939 175.623 174.700 -0.028 0.000 1.003 91 T CA 0.068 62.154 62.100 -0.025 0.000 0.950 91 T CB -0.059 68.796 68.868 -0.022 0.000 1.090 91 T HN 0.130 nan 8.240 nan 0.000 0.503 92 L N -0.308 120.885 121.223 -0.050 0.000 4.625 92 L HA -0.193 4.148 4.340 0.002 0.000 0.428 92 L C 0.279 177.121 176.870 -0.046 0.000 1.129 92 L CA 0.577 55.380 54.840 -0.062 0.000 0.978 92 L CB -1.696 40.350 42.059 -0.021 0.000 2.043 92 L HN 0.357 nan 8.230 nan 0.000 0.847 93 K N 0.646 121.022 120.400 -0.040 0.000 2.258 93 K HA 0.627 4.948 4.320 0.002 0.000 0.264 93 K C 0.347 176.926 176.600 -0.034 0.000 1.007 93 K CA 0.590 56.859 56.287 -0.030 0.000 0.941 93 K CB 1.126 33.612 32.500 -0.023 0.000 0.966 93 K HN 0.253 nan 8.250 nan 0.000 0.480 94 A N 0.809 123.616 122.820 -0.021 0.000 2.574 94 A HA 0.710 5.031 4.320 0.002 0.000 0.297 94 A C -0.904 176.675 177.584 -0.008 0.000 1.062 94 A CA -0.551 51.476 52.037 -0.016 0.000 0.686 94 A CB 2.070 21.064 19.000 -0.008 0.000 1.285 94 A HN 0.708 nan 8.150 nan 0.000 0.403 95 G N -0.602 108.196 108.800 -0.004 0.000 2.571 95 G HA2 0.888 4.849 3.960 0.002 0.000 0.304 95 G HA3 0.888 4.849 3.960 0.002 0.000 0.304 95 G C -0.772 174.127 174.900 -0.000 0.000 1.314 95 G CA 0.018 45.117 45.100 -0.001 0.000 0.975 95 G HN 2.028 nan 8.290 nan 0.000 0.485 96 A N 0.071 122.887 122.820 -0.006 0.000 2.540 96 A HA 0.813 5.134 4.320 0.002 0.000 0.297 96 A C -0.725 176.850 177.584 -0.015 0.000 1.056 96 A CA -0.264 51.769 52.037 -0.008 0.000 0.700 96 A CB 1.567 20.562 19.000 -0.007 0.000 1.280 96 A HN 2.194 nan 8.150 nan 0.000 0.398 97 V N -1.096 118.811 119.914 -0.011 0.000 2.823 97 V HA 1.026 5.147 4.120 0.002 0.000 0.312 97 V C -0.072 176.009 176.094 -0.022 0.000 1.072 97 V CA -0.274 62.016 62.300 -0.016 0.000 0.937 97 V CB 1.230 33.050 31.823 -0.004 0.000 1.013 97 V HN 2.293 nan 8.190 nan 0.000 0.430 98 A N 2.153 124.959 122.820 -0.024 0.000 2.475 98 A HA 0.888 5.209 4.320 0.002 0.000 0.301 98 A C 0.683 178.254 177.584 -0.022 0.000 1.059 98 A CA -0.235 51.788 52.037 -0.024 0.000 0.710 98 A CB 1.348 20.337 19.000 -0.019 0.000 1.288 98 A HN 2.769 nan 8.150 nan 0.000 0.408 99 G N 0.043 108.829 108.800 -0.024 0.000 2.221 99 G HA2 0.082 4.043 3.960 0.002 0.000 0.265 99 G HA3 0.082 4.043 3.960 0.002 0.000 0.265 99 G C 0.337 175.233 174.900 -0.007 0.000 1.041 99 G CA 0.630 45.721 45.100 -0.015 0.000 0.807 99 G HN 2.237 nan 8.290 nan 0.000 0.502 100 V N -2.903 116.997 119.914 -0.024 0.000 2.539 100 V HA 0.898 5.020 4.120 0.002 0.000 0.292 100 V C 0.709 176.779 176.094 -0.040 0.000 1.045 100 V CA 0.467 62.765 62.300 -0.004 0.000 0.945 100 V CB 1.782 33.605 31.823 -0.001 0.000 0.993 100 V HN 0.379 nan 8.190 nan 0.000 0.464 101 S N 1.513 117.221 115.700 0.014 0.000 2.628 101 S HA 0.239 4.710 4.470 0.002 0.000 0.246 101 S C 0.688 175.211 174.600 -0.130 0.000 1.062 101 S CA 0.220 58.359 58.200 -0.102 0.000 1.028 101 S CB 0.001 63.080 63.200 -0.202 0.000 0.985 101 S HN 1.015 nan 8.310 nan 0.000 0.551 102 H N 0.578 119.805 119.070 0.262 0.000 2.581 102 H HA 0.490 5.047 4.556 0.002 0.000 0.275 102 H C -0.617 174.927 175.328 0.360 0.000 1.126 102 H CA -0.142 56.102 56.048 0.326 0.000 1.097 102 H CB 0.293 30.271 29.762 0.361 0.000 1.626 102 H HN 0.132 nan 8.280 nan 0.000 0.565 103 L N 0.762 122.207 121.223 0.370 0.000 2.319 103 L HA 0.392 4.733 4.340 0.002 0.000 0.281 103 L C 1.450 178.522 176.870 0.337 0.000 1.005 103 L CA -0.491 54.526 54.840 0.296 0.000 0.828 103 L CB 2.274 44.430 42.059 0.163 0.000 1.227 103 L HN 0.194 nan 8.230 nan 0.000 0.415 104 R N 2.267 122.941 120.500 0.289 0.000 2.081 104 R HA -0.069 4.272 4.340 0.002 0.000 0.235 104 R C -0.086 176.367 176.300 0.255 0.000 1.131 104 R CA 1.395 57.677 56.100 0.302 0.000 0.960 104 R CB 0.200 30.569 30.300 0.115 0.000 0.856 104 R HN 0.655 nan 8.270 nan 0.000 0.436 105 N N 0.016 118.800 118.700 0.139 0.000 2.776 105 N HA 0.178 4.919 4.740 0.002 0.000 0.245 105 N C -2.317 173.219 175.510 0.045 0.000 1.121 105 N CA -1.315 51.780 53.050 0.075 0.000 0.852 105 N CB 1.981 40.498 38.487 0.051 0.000 1.142 105 N HN -0.043 nan 8.380 nan 0.000 0.514 106 P HA -0.254 nan 4.420 nan 0.000 0.216 106 P C 1.567 178.866 177.300 -0.001 0.000 1.154 106 P CA 0.757 63.852 63.100 -0.008 0.000 0.865 106 P CB 0.412 32.080 31.700 -0.053 0.000 0.789 107 V N -0.784 119.124 119.914 -0.009 0.000 2.469 107 V HA -0.225 3.896 4.120 0.002 0.000 0.251 107 V C 2.038 178.136 176.094 0.007 0.000 1.064 107 V CA 1.690 63.985 62.300 -0.009 0.000 1.066 107 V CB -0.978 30.829 31.823 -0.026 0.000 0.667 107 V HN 0.033 nan 8.190 nan 0.000 0.461 108 L N -0.319 120.914 121.223 0.017 0.000 2.109 108 L HA -0.008 4.333 4.340 0.002 0.000 0.207 108 L C 2.783 179.680 176.870 0.045 0.000 1.086 108 L CA 1.340 56.196 54.840 0.027 0.000 0.760 108 L CB -0.935 41.141 42.059 0.028 0.000 0.910 108 L HN 0.396 nan 8.230 nan 0.000 0.437 109 A N 0.453 123.304 122.820 0.051 0.000 1.902 109 A HA -0.186 4.135 4.320 0.002 0.000 0.217 109 A C 2.552 180.190 177.584 0.091 0.000 1.181 109 A CA 1.805 53.887 52.037 0.076 0.000 0.623 109 A CB -0.647 18.390 19.000 0.062 0.000 0.818 109 A HN 0.392 nan 8.150 nan 0.000 0.443 110 A N -0.294 122.557 122.820 0.051 0.000 1.902 110 A HA -0.162 4.159 4.320 0.002 0.000 0.217 110 A C 2.194 179.806 177.584 0.047 0.000 1.181 110 A CA 2.073 54.132 52.037 0.037 0.000 0.623 110 A CB -0.429 18.579 19.000 0.013 0.000 0.818 110 A HN 0.507 nan 8.150 nan 0.000 0.443 111 R N -0.842 119.685 120.500 0.045 0.000 2.092 111 R HA -0.038 4.303 4.340 0.002 0.000 0.231 111 R C 1.874 178.217 176.300 0.072 0.000 1.119 111 R CA 1.383 57.508 56.100 0.041 0.000 0.970 111 R CB -0.612 29.704 30.300 0.026 0.000 0.864 111 R HN 0.401 nan 8.270 nan 0.000 0.440 112 L N -0.299 120.989 121.223 0.109 0.000 2.017 112 L HA -0.115 4.226 4.340 0.002 0.000 0.208 112 L C 2.095 179.157 176.870 0.321 0.000 1.073 112 L CA 1.439 56.385 54.840 0.176 0.000 0.745 112 L CB -0.496 41.657 42.059 0.156 0.000 0.894 112 L HN 0.049 nan 8.230 nan 0.000 0.432 113 V N -0.429 119.666 119.914 0.303 0.000 2.278 113 V HA -0.428 3.693 4.120 0.002 0.000 0.251 113 V C 2.552 178.667 176.094 0.035 0.000 1.062 113 V CA 2.494 64.846 62.300 0.087 0.000 1.038 113 V CB -0.582 31.217 31.823 -0.039 0.000 0.646 113 V HN 0.595 nan 8.190 nan 0.000 0.447 114 M N -0.567 119.060 119.600 0.045 0.000 2.086 114 M HA -0.212 4.269 4.480 0.002 0.000 0.261 114 M C 2.085 178.398 176.300 0.023 0.000 1.067 114 M CA 2.070 57.380 55.300 0.017 0.000 1.116 114 M CB -0.107 32.501 32.600 0.013 0.000 1.348 114 M HN 0.375 nan 8.290 nan 0.000 0.407 115 E N -1.005 119.228 120.200 0.055 0.000 2.340 115 E HA -0.046 4.305 4.350 0.002 0.000 0.194 115 E C 0.915 177.554 176.600 0.065 0.000 0.996 115 E CA 0.475 56.902 56.400 0.045 0.000 0.869 115 E CB 0.372 30.095 29.700 0.039 0.000 0.835 115 E HN 0.641 nan 8.360 nan 0.000 0.493 116 Q N 0.315 120.196 119.800 0.135 0.000 2.135 116 Q HA 0.141 4.482 4.340 0.002 0.000 0.231 116 Q C -0.401 175.758 176.000 0.266 0.000 0.817 116 Q CA -0.186 55.724 55.803 0.179 0.000 1.073 116 Q CB 1.431 30.269 28.738 0.167 0.000 1.176 116 Q HN 0.026 nan 8.270 nan 0.000 0.478 117 S N -1.177 114.585 115.700 0.103 0.000 2.607 117 S HA 0.520 4.991 4.470 0.002 0.000 0.273 117 S C -2.602 171.859 174.600 -0.231 0.000 1.148 117 S CA -1.152 56.990 58.200 -0.096 0.000 0.833 117 S CB 1.676 64.677 63.200 -0.332 0.000 1.130 117 S HN -0.180 nan 8.310 nan 0.000 0.470 118 P HA 0.226 nan 4.420 nan 0.000 0.249 118 P C -0.213 176.870 177.300 -0.362 0.000 1.229 118 P CA 0.461 63.326 63.100 -0.391 0.000 0.788 118 P CB -0.248 31.227 31.700 -0.374 0.000 1.072 119 H N -1.053 117.949 119.070 -0.114 0.000 2.508 119 H HA 0.214 4.771 4.556 0.002 0.000 0.358 119 H C 1.313 176.575 175.328 -0.110 0.000 1.212 119 H CA -0.582 55.388 56.048 -0.129 0.000 1.356 119 H CB 1.345 30.985 29.762 -0.202 0.000 1.525 119 H HN -0.298 nan 8.280 nan 0.000 0.578 120 V N 0.269 120.217 119.914 0.057 0.000 2.788 120 V HA 0.104 4.225 4.120 0.002 0.000 0.241 120 V C 0.793 176.877 176.094 -0.017 0.000 1.083 120 V CA 0.746 63.049 62.300 0.006 0.000 1.103 120 V CB 0.293 32.118 31.823 0.005 0.000 0.800 120 V HN 0.576 nan 8.190 nan 0.000 0.476 121 M N 0.593 120.171 119.600 -0.038 0.000 2.326 121 M HA 0.590 5.071 4.480 0.002 0.000 0.292 121 M C -1.953 174.281 176.300 -0.110 0.000 1.081 121 M CA -0.265 54.999 55.300 -0.061 0.000 0.919 121 M CB 2.078 34.650 32.600 -0.045 0.000 1.634 121 M HN 0.060 nan 8.290 nan 0.000 0.451 122 M N 6.141 125.679 119.600 -0.104 0.000 2.464 122 M HA 0.594 5.075 4.480 0.002 0.000 0.308 122 M C -0.905 175.352 176.300 -0.072 0.000 1.127 122 M CA -0.582 54.645 55.300 -0.123 0.000 0.913 122 M CB 2.046 34.555 32.600 -0.150 0.000 1.689 122 M HN 0.804 nan 8.290 nan 0.000 0.445 123 I N -1.225 119.306 120.570 -0.064 0.000 2.689 123 I HA 0.966 5.137 4.170 0.002 0.000 0.299 123 I C 0.558 176.660 176.117 -0.025 0.000 1.059 123 I CA -0.366 60.911 61.300 -0.038 0.000 1.055 123 I CB 1.966 39.945 38.000 -0.035 0.000 1.243 123 I HN 0.854 nan 8.210 nan 0.000 0.425 124 G N 3.979 112.774 108.800 -0.010 0.000 2.552 124 G HA2 -0.346 3.616 3.960 0.002 0.000 0.265 124 G HA3 -0.346 3.616 3.960 0.002 0.000 0.265 124 G C 0.507 175.414 174.900 0.011 0.000 1.234 124 G CA 0.830 45.936 45.100 0.010 0.000 0.944 124 G HN 1.100 nan 8.290 nan 0.000 0.568 125 E N 0.434 120.648 120.200 0.024 0.000 2.204 125 E HA 0.020 4.371 4.350 0.002 0.000 0.195 125 E C 2.590 179.181 176.600 -0.015 0.000 0.990 125 E CA 1.867 58.278 56.400 0.019 0.000 0.821 125 E CB -0.883 28.841 29.700 0.039 0.000 0.750 125 E HN 0.818 nan 8.360 nan 0.000 0.477 126 G N 0.580 109.374 108.800 -0.010 0.000 2.402 126 G HA2 -0.253 3.708 3.960 0.002 0.000 0.216 126 G HA3 -0.253 3.708 3.960 0.002 0.000 0.216 126 G C 1.651 176.550 174.900 -0.003 0.000 1.162 126 G CA 0.745 45.841 45.100 -0.008 0.000 0.777 126 G HN 0.402 nan 8.290 nan 0.000 0.539 127 A N 0.929 123.736 122.820 -0.022 0.000 1.933 127 A HA -0.028 4.293 4.320 0.002 0.000 0.218 127 A C 2.173 179.723 177.584 -0.056 0.000 1.175 127 A CA 1.960 53.998 52.037 0.000 0.000 0.628 127 A CB -0.336 18.653 19.000 -0.018 0.000 0.814 127 A HN 0.481 nan 8.150 nan 0.000 0.444 128 E N -0.123 119.959 120.200 -0.197 0.000 2.046 128 E HA -0.146 4.205 4.350 0.002 0.000 0.190 128 E C 1.750 177.765 176.600 -0.976 0.000 0.982 128 E CA 0.990 57.019 56.400 -0.620 0.000 0.800 128 E CB -0.229 29.187 29.700 -0.474 0.000 0.756 128 E HN 0.526 nan 8.360 nan 0.000 0.449 129 N N 0.879 119.343 118.700 -0.394 0.000 2.149 129 N HA -0.179 4.562 4.740 0.002 0.000 0.188 129 N C 1.603 177.078 175.510 -0.059 0.000 1.019 129 N CA 0.864 53.837 53.050 -0.127 0.000 0.857 129 N CB -0.452 38.053 38.487 0.031 0.000 0.997 129 N HN 0.140 nan 8.380 nan 0.000 0.426 130 F N 1.644 121.508 119.950 -0.144 0.000 2.069 130 F HA -0.122 4.406 4.527 0.002 0.000 0.298 130 F C 2.173 177.929 175.800 -0.072 0.000 1.113 130 F CA 1.609 59.567 58.000 -0.070 0.000 1.214 130 F CB -0.607 38.363 39.000 -0.050 0.000 0.978 130 F HN 0.042 nan 8.300 nan 0.000 0.474 131 A N 0.079 122.703 122.820 -0.326 0.000 1.898 131 A HA -0.109 4.212 4.320 0.002 0.000 0.216 131 A C 2.059 179.532 177.584 -0.187 0.000 1.181 131 A CA 1.532 53.346 52.037 -0.372 0.000 0.620 131 A CB -1.429 17.466 19.000 -0.174 0.000 0.819 131 A HN 0.428 nan 8.150 nan 0.000 0.442 132 F N 0.268 120.157 119.950 -0.101 0.000 2.171 132 F HA -0.053 4.475 4.527 0.002 0.000 0.300 132 F C 2.737 178.472 175.800 -0.108 0.000 1.090 132 F CA 0.317 58.271 58.000 -0.076 0.000 1.293 132 F CB -1.166 37.813 39.000 -0.036 0.000 1.013 132 F HN 0.269 nan 8.300 nan 0.000 0.486 133 A N -0.124 122.713 122.820 0.027 0.000 2.066 133 A HA -0.076 4.246 4.320 0.002 0.000 0.218 133 A C 2.070 179.586 177.584 -0.114 0.000 1.157 133 A CA 0.749 52.766 52.037 -0.033 0.000 0.670 133 A CB -0.351 18.629 19.000 -0.033 0.000 0.804 133 A HN 0.114 nan 8.150 nan 0.000 0.453 134 R N -0.889 119.468 120.500 -0.239 0.000 2.310 134 R HA 0.160 4.501 4.340 0.002 0.000 0.202 134 R C 1.178 177.412 176.300 -0.110 0.000 0.933 134 R CA 0.673 56.636 56.100 -0.228 0.000 1.054 134 R CB -0.707 29.351 30.300 -0.403 0.000 0.985 134 R HN 0.829 nan 8.270 nan 0.000 0.489 135 G N 1.055 109.825 108.800 -0.050 0.000 2.159 135 G HA2 -0.283 3.678 3.960 0.002 0.000 0.227 135 G HA3 -0.283 3.678 3.960 0.002 0.000 0.227 135 G C 0.107 175.018 174.900 0.019 0.000 0.986 135 G CA 0.173 45.266 45.100 -0.011 0.000 0.651 135 G HN 0.353 nan 8.290 nan 0.000 0.523 136 M N 1.508 121.138 119.600 0.051 0.000 2.217 136 M HA 0.489 4.971 4.480 0.002 0.000 0.354 136 M C 0.695 177.109 176.300 0.190 0.000 1.225 136 M CA -0.226 55.137 55.300 0.104 0.000 1.137 136 M CB 0.549 33.206 32.600 0.095 0.000 1.576 136 M HN 0.318 nan 8.290 nan 0.000 0.461 137 E N 4.237 124.508 120.200 0.120 0.000 2.366 137 E HA 0.119 4.470 4.350 0.002 0.000 0.266 137 E C -0.775 175.879 176.600 0.092 0.000 1.051 137 E CA -0.486 55.941 56.400 0.046 0.000 0.884 137 E CB 0.823 30.528 29.700 0.008 0.000 1.006 137 E HN 0.663 nan 8.360 nan 0.000 0.417 138 R N 3.731 124.121 120.500 -0.183 0.000 2.254 138 R HA 0.245 4.586 4.340 0.002 0.000 0.318 138 R C -0.520 175.761 176.300 -0.032 0.000 1.031 138 R CA -0.538 55.438 56.100 -0.207 0.000 0.905 138 R CB 0.737 30.580 30.300 -0.761 0.000 1.050 138 R HN 0.442 nan 8.270 nan 0.000 0.456 139 V N 1.318 121.294 119.914 0.103 0.000 2.975 139 V HA 0.537 4.658 4.120 0.002 0.000 0.318 139 V C 0.108 176.258 176.094 0.094 0.000 1.077 139 V CA -0.913 61.407 62.300 0.034 0.000 1.000 139 V CB 1.680 33.472 31.823 -0.051 0.000 1.066 139 V HN 0.875 nan 8.190 nan 0.000 0.452 140 S N 2.386 118.092 115.700 0.010 0.000 2.564 140 S HA 0.376 4.847 4.470 0.002 0.000 0.278 140 S C -1.158 173.415 174.600 -0.045 0.000 1.333 140 S CA -0.454 57.772 58.200 0.043 0.000 1.048 140 S CB 0.954 64.153 63.200 -0.002 0.000 0.900 140 S HN 0.839 nan 8.310 nan 0.000 0.505 141 P HA -0.077 nan 4.420 nan 0.000 0.233 141 P C 1.016 178.364 177.300 0.080 0.000 1.167 141 P CA 0.788 63.914 63.100 0.043 0.000 0.770 141 P CB -0.138 31.552 31.700 -0.017 0.000 0.837 142 E N 1.334 121.542 120.200 0.013 0.000 2.516 142 E HA -0.092 4.259 4.350 0.002 0.000 0.199 142 E C 1.698 178.225 176.600 -0.121 0.000 1.069 142 E CA 0.339 56.763 56.400 0.039 0.000 0.876 142 E CB -0.858 28.869 29.700 0.044 0.000 0.843 142 E HN 0.361 nan 8.360 nan 0.000 0.530 143 I N -3.018 117.323 120.570 -0.382 0.000 3.111 143 I HA 0.010 4.181 4.170 0.002 0.000 0.272 143 I C 1.108 176.889 176.117 -0.559 0.000 1.268 143 I CA 0.417 61.429 61.300 -0.481 0.000 1.467 143 I CB -0.310 37.360 38.000 -0.549 0.000 1.087 143 I HN -0.159 nan 8.210 nan 0.000 0.467 144 F N 0.899 120.673 119.950 -0.293 0.000 2.754 144 F HA 0.290 4.818 4.527 0.002 0.000 0.297 144 F C 1.406 176.933 175.800 -0.454 0.000 1.122 144 F CA -0.328 57.401 58.000 -0.452 0.000 1.400 144 F CB -0.679 37.870 39.000 -0.751 0.000 1.117 144 F HN -0.127 nan 8.300 nan 0.000 0.587 145 S N 1.069 116.693 115.700 -0.126 0.000 2.533 145 S HA 0.332 4.803 4.470 0.002 0.000 0.282 145 S C 0.502 175.226 174.600 0.206 0.000 1.304 145 S CA -0.244 58.074 58.200 0.197 0.000 1.063 145 S CB 0.265 63.732 63.200 0.444 0.000 0.881 145 S HN 0.361 nan 8.310 nan 0.000 0.493 146 T N -1.046 113.706 114.554 0.331 0.000 2.916 146 T HA 0.475 4.826 4.350 0.002 0.000 0.292 146 T C 1.040 175.931 174.700 0.319 0.000 1.055 146 T CA -0.651 61.593 62.100 0.240 0.000 1.009 146 T CB 1.539 70.506 68.868 0.166 0.000 1.118 146 T HN 0.370 nan 8.240 nan 0.000 0.497 147 S N 0.832 116.653 115.700 0.202 0.000 2.470 147 S HA -0.042 4.429 4.470 0.002 0.000 0.225 147 S C 1.912 176.620 174.600 0.181 0.000 1.006 147 S CA 0.318 58.640 58.200 0.204 0.000 0.934 147 S CB -0.741 62.541 63.200 0.136 0.000 0.778 147 S HN 0.613 nan 8.310 nan 0.000 0.517 148 L N 1.907 123.219 121.223 0.148 0.000 2.013 148 L HA -0.060 4.281 4.340 0.002 0.000 0.212 148 L C 2.476 179.441 176.870 0.157 0.000 1.073 148 L CA 1.722 56.633 54.840 0.119 0.000 0.753 148 L CB -0.318 41.794 42.059 0.088 0.000 0.890 148 L HN 0.089 nan 8.230 nan 0.000 0.432 149 R N -1.591 119.063 120.500 0.256 0.000 2.093 149 R HA -0.104 4.237 4.340 0.002 0.000 0.224 149 R C 2.168 178.681 176.300 0.355 0.000 1.101 149 R CA 1.371 57.678 56.100 0.345 0.000 0.979 149 R CB -1.245 29.329 30.300 0.457 0.000 0.877 149 R HN 0.479 nan 8.270 nan 0.000 0.441 150 Y N 2.685 123.064 120.300 0.132 0.000 2.145 150 Y HA -0.151 4.400 4.550 0.001 0.000 0.286 150 Y C 2.033 177.829 175.900 -0.174 0.000 1.145 150 Y CA 1.489 59.391 58.100 -0.329 0.000 1.148 150 Y CB -0.015 38.176 38.460 -0.448 0.000 0.981 150 Y HN -0.040 nan 8.280 nan 0.000 0.507 151 E N 0.358 120.474 120.200 -0.140 0.000 2.118 151 E HA -0.263 4.088 4.350 0.002 0.000 0.195 151 E C 2.061 178.570 176.600 -0.150 0.000 0.992 151 E CA 1.589 57.881 56.400 -0.180 0.000 0.804 151 E CB -0.393 29.282 29.700 -0.042 0.000 0.741 151 E HN 0.692 nan 8.360 nan 0.000 0.458 152 Q N -0.031 119.735 119.800 -0.058 0.000 2.224 152 Q HA -0.117 4.224 4.340 0.002 0.000 0.203 152 Q C 2.178 178.144 176.000 -0.057 0.000 0.970 152 Q CA 0.588 56.377 55.803 -0.022 0.000 0.865 152 Q CB -0.069 28.700 28.738 0.052 0.000 0.922 152 Q HN 0.128 nan 8.270 nan 0.000 0.445 153 L N 0.222 121.368 121.223 -0.127 0.000 2.044 153 L HA -0.110 4.231 4.340 0.002 0.000 0.205 153 L C 1.825 178.560 176.870 -0.225 0.000 1.075 153 L CA 1.502 56.250 54.840 -0.154 0.000 0.747 153 L CB -0.371 41.561 42.059 -0.211 0.000 0.903 153 L HN 0.173 nan 8.230 nan 0.000 0.435 154 L N -0.373 120.624 121.223 -0.376 0.000 2.042 154 L HA -0.209 4.132 4.340 0.002 0.000 0.210 154 L C 2.697 179.466 176.870 -0.168 0.000 1.076 154 L CA 1.295 55.947 54.840 -0.313 0.000 0.749 154 L CB -1.154 40.670 42.059 -0.391 0.000 0.893 154 L HN 0.399 nan 8.230 nan 0.000 0.432 155 A N 0.235 122.974 122.820 -0.135 0.000 1.858 155 A HA -0.162 4.160 4.320 0.002 0.000 0.216 155 A C 2.578 180.130 177.584 -0.054 0.000 1.190 155 A CA 1.721 53.713 52.037 -0.075 0.000 0.617 155 A CB -0.826 18.142 19.000 -0.052 0.000 0.827 155 A HN 0.389 nan 8.150 nan 0.000 0.443 156 A N 0.058 122.849 122.820 -0.049 0.000 1.986 156 A HA -0.182 4.139 4.320 0.002 0.000 0.220 156 A C 1.658 179.224 177.584 -0.029 0.000 1.171 156 A CA 1.169 53.190 52.037 -0.027 0.000 0.640 156 A CB -0.536 18.456 19.000 -0.013 0.000 0.811 156 A HN 0.526 nan 8.150 nan 0.000 0.451 157 R N -0.067 120.404 120.500 -0.048 0.000 4.432 157 R HA 0.207 4.548 4.340 0.002 0.000 0.165 157 R C -0.039 176.241 176.300 -0.033 0.000 1.929 157 R CA 0.499 56.574 56.100 -0.042 0.000 1.469 157 R CB -0.580 29.684 30.300 -0.059 0.000 1.368 157 R HN 0.536 nan 8.270 nan 0.000 0.811 179 A N -1.241 121.617 122.820 0.064 0.000 2.364 179 A HA 0.641 4.962 4.320 0.002 0.000 0.258 179 A C 0.764 178.438 177.584 0.150 0.000 1.131 179 A CA 0.713 52.805 52.037 0.091 0.000 0.800 179 A CB -0.009 19.034 19.000 0.071 0.000 1.086 179 A HN 2.226 nan 8.150 nan 0.000 0.508 180 V N -2.764 117.146 119.914 -0.006 0.000 2.960 180 V HA 1.000 5.121 4.120 0.002 0.000 0.315 180 V C 0.072 175.848 176.094 -0.530 0.000 1.087 180 V CA 0.164 62.286 62.300 -0.297 0.000 0.982 180 V CB 1.408 33.070 31.823 -0.269 0.000 1.039 180 V HN 1.919 nan 8.190 nan 0.000 0.437 181 G N 0.511 108.718 108.800 -0.988 0.000 2.608 181 G HA2 0.950 4.911 3.960 0.002 0.000 0.291 181 G HA3 0.950 4.911 3.960 0.002 0.000 0.291 181 G C -1.199 173.474 174.900 -0.378 0.000 1.425 181 G CA -0.281 44.479 45.100 -0.567 0.000 0.787 181 G HN 1.916 nan 8.290 nan 0.000 0.484 182 A N -1.042 121.685 122.820 -0.156 0.000 2.574 182 A HA 0.921 5.242 4.320 0.002 0.000 0.297 182 A C -0.749 176.821 177.584 -0.024 0.000 1.062 182 A CA -0.084 51.902 52.037 -0.084 0.000 0.686 182 A CB 1.636 20.579 19.000 -0.096 0.000 1.285 182 A HN 2.279 nan 8.150 nan 0.000 0.403 183 V N -1.700 118.213 119.914 -0.002 0.000 2.876 183 V HA 1.035 5.156 4.120 0.002 0.000 0.312 183 V C -0.196 175.892 176.094 -0.009 0.000 1.085 183 V CA -0.293 62.010 62.300 0.004 0.000 0.945 183 V CB 1.213 33.051 31.823 0.026 0.000 1.017 183 V HN 2.436 nan 8.190 nan 0.000 0.428 184 A N 3.527 126.339 122.820 -0.013 0.000 2.549 184 A HA 0.861 5.182 4.320 0.002 0.000 0.297 184 A C -1.562 176.014 177.584 -0.013 0.000 1.061 184 A CA -0.600 51.426 52.037 -0.019 0.000 0.690 184 A CB 1.881 20.869 19.000 -0.020 0.000 1.287 184 A HN 1.825 nan 8.150 nan 0.000 0.402 185 L N 2.338 123.552 121.223 -0.014 0.000 2.305 185 L HA 0.658 4.999 4.340 0.002 0.000 0.284 185 L C -0.321 176.555 176.870 0.010 0.000 1.013 185 L CA -0.277 54.566 54.840 0.005 0.000 0.819 185 L CB 1.090 43.158 42.059 0.016 0.000 1.227 185 L HN 0.835 nan 8.230 nan 0.000 0.417 186 D N 3.150 123.558 120.400 0.013 0.000 2.451 186 D HA 0.142 4.783 4.640 0.002 0.000 0.259 186 D C 0.955 177.271 176.300 0.026 0.000 1.201 186 D CA -0.362 53.648 54.000 0.015 0.000 1.028 186 D CB 0.671 41.476 40.800 0.008 0.000 1.095 186 D HN 0.537 nan 8.370 nan 0.000 0.539 187 L N -0.616 120.622 121.223 0.026 0.000 2.353 187 L HA -0.073 4.268 4.340 0.002 0.000 0.220 187 L C 1.007 177.894 176.870 0.028 0.000 1.133 187 L CA 1.007 55.865 54.840 0.031 0.000 0.798 187 L CB -0.271 41.804 42.059 0.027 0.000 0.922 187 L HN 0.411 nan 8.230 nan 0.000 0.445 188 D N -0.252 120.162 120.400 0.022 0.000 2.340 188 D HA 0.071 4.712 4.640 0.002 0.000 0.220 188 D C 1.569 177.884 176.300 0.025 0.000 1.039 188 D CA 0.956 54.968 54.000 0.020 0.000 0.866 188 D CB 0.612 41.421 40.800 0.014 0.000 0.913 188 D HN 0.343 nan 8.370 nan 0.000 0.523 189 G N 1.161 109.980 108.800 0.032 0.000 2.141 189 G HA2 -0.237 3.724 3.960 0.002 0.000 0.242 189 G HA3 -0.237 3.724 3.960 0.002 0.000 0.242 189 G C 0.135 175.056 174.900 0.035 0.000 0.982 189 G CA -0.420 44.705 45.100 0.041 0.000 0.662 189 G HN 0.225 nan 8.290 nan 0.000 0.527 190 N N 0.025 118.738 118.700 0.021 0.000 2.498 190 N HA 0.597 5.338 4.740 0.002 0.000 0.287 190 N C 0.056 175.571 175.510 0.008 0.000 1.097 190 N CA -0.121 52.935 53.050 0.010 0.000 0.973 190 N CB 1.657 40.144 38.487 0.000 0.000 1.153 190 N HN 0.249 nan 8.380 nan 0.000 0.472 191 L N 1.207 122.430 121.223 -0.000 0.000 2.325 191 L HA 0.752 5.093 4.340 0.002 0.000 0.278 191 L C 0.063 176.915 176.870 -0.030 0.000 1.023 191 L CA -0.579 54.257 54.840 -0.007 0.000 0.811 191 L CB 1.608 43.667 42.059 0.001 0.000 1.249 191 L HN 0.557 nan 8.230 nan 0.000 0.431 192 A N 2.121 124.924 122.820 -0.029 0.000 2.594 192 A HA 0.978 5.299 4.320 0.002 0.000 0.291 192 A C -1.548 176.018 177.584 -0.029 0.000 1.105 192 A CA -0.276 51.737 52.037 -0.040 0.000 0.694 192 A CB 1.956 20.936 19.000 -0.032 0.000 1.291 192 A HN 0.778 nan 8.150 nan 0.000 0.410 193 A N -0.550 122.251 122.820 -0.031 0.000 2.587 193 A HA 1.039 5.360 4.320 0.002 0.000 0.293 193 A C -0.512 177.065 177.584 -0.012 0.000 1.087 193 A CA -0.009 52.023 52.037 -0.009 0.000 0.692 193 A CB 1.380 20.391 19.000 0.017 0.000 1.291 193 A HN 2.673 nan 8.150 nan 0.000 0.407 194 A N 0.174 122.987 122.820 -0.012 0.000 2.594 194 A HA 0.921 5.242 4.320 0.002 0.000 0.295 194 A C -0.614 176.954 177.584 -0.028 0.000 1.071 194 A CA -0.334 51.691 52.037 -0.020 0.000 0.685 194 A CB 1.487 20.466 19.000 -0.035 0.000 1.285 194 A HN 1.279 nan 8.150 nan 0.000 0.405 195 T N 0.523 115.063 114.554 -0.023 0.000 2.916 195 T HA 0.774 5.125 4.350 0.002 0.000 0.305 195 T C -0.705 173.970 174.700 -0.041 0.000 1.119 195 T CA -0.485 61.597 62.100 -0.030 0.000 1.008 195 T CB 1.721 70.604 68.868 0.025 0.000 1.129 195 T HN 1.110 nan 8.240 nan 0.000 0.480 196 S N 0.581 116.246 115.700 -0.058 0.000 2.541 196 S HA 0.823 5.294 4.470 0.002 0.000 0.271 196 S C -1.290 173.283 174.600 -0.046 0.000 1.133 196 S CA -0.459 57.708 58.200 -0.055 0.000 0.876 196 S CB 2.032 65.191 63.200 -0.068 0.000 1.105 196 S HN 0.873 nan 8.310 nan 0.000 0.470 197 T N 1.378 115.903 114.554 -0.048 0.000 2.868 197 T HA 0.595 4.946 4.350 0.002 0.000 0.306 197 T C 0.762 175.419 174.700 -0.071 0.000 1.224 197 T CA 0.155 62.232 62.100 -0.038 0.000 1.012 197 T CB 1.217 70.072 68.868 -0.021 0.000 1.221 197 T HN 0.788 nan 8.240 nan 0.000 0.499 198 G N 0.459 109.223 108.800 -0.060 0.000 3.042 198 G HA2 0.493 4.455 3.960 0.002 0.000 0.212 198 G HA3 0.493 4.455 3.960 0.002 0.000 0.212 198 G C 1.016 175.893 174.900 -0.038 0.000 1.166 198 G CA 0.543 45.594 45.100 -0.082 0.000 0.767 198 G HN 1.535 nan 8.290 nan 0.000 0.546 199 G N 0.133 108.922 108.800 -0.018 0.000 2.545 199 G HA2 -0.201 3.761 3.960 0.002 0.000 0.240 199 G HA3 -0.201 3.761 3.960 0.002 0.000 0.240 199 G C -0.148 174.763 174.900 0.018 0.000 1.172 199 G CA 0.055 45.153 45.100 -0.003 0.000 0.949 199 G HN 0.470 nan 8.290 nan 0.000 0.574 200 M N 0.597 120.214 119.600 0.028 0.000 2.457 200 M HA 0.453 4.934 4.480 0.002 0.000 0.300 200 M C -0.146 176.190 176.300 0.061 0.000 1.141 200 M CA -0.609 54.716 55.300 0.042 0.000 0.901 200 M CB 2.481 35.102 32.600 0.034 0.000 1.687 200 M HN 0.520 nan 8.290 nan 0.000 0.449 201 T N 2.319 116.918 114.554 0.076 0.000 2.908 201 T HA 0.012 4.363 4.350 0.002 0.000 0.301 201 T C 0.830 175.571 174.700 0.068 0.000 1.019 201 T CA 0.762 62.919 62.100 0.095 0.000 1.152 201 T CB -0.123 68.797 68.868 0.087 0.000 0.966 201 T HN 0.858 nan 8.240 nan 0.000 0.540 202 N N 0.952 119.697 118.700 0.076 0.000 2.800 202 N HA -0.179 4.562 4.740 0.002 0.000 0.250 202 N C 0.065 175.601 175.510 0.044 0.000 1.078 202 N CA 0.852 53.933 53.050 0.051 0.000 0.804 202 N CB -0.854 37.650 38.487 0.029 0.000 1.135 202 N HN 0.764 nan 8.380 nan 0.000 0.565 203 K N 0.633 121.061 120.400 0.048 0.000 2.485 203 K HA -0.000 4.321 4.320 0.002 0.000 0.277 203 K C 0.157 176.776 176.600 0.031 0.000 0.990 203 K CA -0.369 55.939 56.287 0.035 0.000 0.994 203 K CB 0.202 32.720 32.500 0.031 0.000 0.906 203 K HN 0.205 nan 8.250 nan 0.000 0.488 204 L N 7.462 128.700 121.223 0.025 0.000 2.534 204 L HA 0.106 4.447 4.340 0.002 0.000 0.271 204 L C -2.262 174.620 176.870 0.021 0.000 1.178 204 L CA -1.180 53.673 54.840 0.022 0.000 0.907 204 L CB 0.136 42.206 42.059 0.019 0.000 1.164 204 L HN 0.559 nan 8.230 nan 0.000 0.482 205 P HA 0.223 nan 4.420 nan 0.000 0.264 205 P C 0.620 177.930 177.300 0.017 0.000 1.193 205 P CA 0.883 63.995 63.100 0.021 0.000 0.763 205 P CB 0.699 32.414 31.700 0.025 0.000 0.810 206 G N 1.799 110.607 108.800 0.013 0.000 2.213 206 G HA2 -0.214 3.747 3.960 0.002 0.000 0.226 206 G HA3 -0.214 3.747 3.960 0.002 0.000 0.226 206 G C 0.425 175.330 174.900 0.008 0.000 0.992 206 G CA -0.469 44.637 45.100 0.011 0.000 0.632 206 G HN 0.704 nan 8.290 nan 0.000 0.511 207 R N 0.823 121.329 120.500 0.010 0.000 2.543 207 R HA 0.511 4.852 4.340 0.002 0.000 0.277 207 R C -0.797 175.507 176.300 0.007 0.000 1.074 207 R CA 0.244 56.350 56.100 0.011 0.000 1.076 207 R CB 0.890 31.199 30.300 0.014 0.000 0.993 207 R HN 0.311 nan 8.270 nan 0.000 0.459 208 V N 3.852 123.771 119.914 0.008 0.000 2.577 208 V HA 0.449 4.570 4.120 0.002 0.000 0.303 208 V C 0.744 176.847 176.094 0.013 0.000 1.042 208 V CA -0.561 61.742 62.300 0.006 0.000 0.872 208 V CB 1.741 33.566 31.823 0.003 0.000 0.998 208 V HN 0.981 nan 8.190 nan 0.000 0.423 209 G N 2.198 111.004 108.800 0.011 0.000 2.606 209 G HA2 0.300 4.261 3.960 0.002 0.000 0.262 209 G HA3 0.300 4.261 3.960 0.002 0.000 0.262 209 G C 0.726 175.640 174.900 0.024 0.000 1.394 209 G CA 0.380 45.491 45.100 0.020 0.000 1.044 209 G HN 0.714 nan 8.290 nan 0.000 0.553 210 D N -0.657 119.762 120.400 0.032 0.000 2.219 210 D HA -0.112 4.529 4.640 0.002 0.000 0.205 210 D C 2.148 178.465 176.300 0.030 0.000 0.970 210 D CA 1.268 55.300 54.000 0.052 0.000 0.851 210 D CB -0.418 40.438 40.800 0.093 0.000 0.943 210 D HN 0.203 nan 8.370 nan 0.000 0.488 211 S N 1.579 117.279 115.700 -0.000 0.000 2.378 211 S HA -0.127 4.344 4.470 0.002 0.000 0.229 211 S C -0.880 173.729 174.600 0.014 0.000 1.052 211 S CA 1.904 60.105 58.200 0.002 0.000 1.084 211 S CB -1.009 62.184 63.200 -0.012 0.000 0.950 211 S HN 0.439 nan 8.310 nan 0.000 0.440 212 P HA 0.229 nan 4.420 nan 0.000 0.257 212 P C -0.422 176.889 177.300 0.019 0.000 1.281 212 P CA 0.288 63.393 63.100 0.008 0.000 0.826 212 P CB -0.160 31.538 31.700 -0.004 0.000 1.237 213 L N 0.406 121.649 121.223 0.034 0.000 2.265 213 L HA 0.290 4.631 4.340 0.002 0.000 0.289 213 L C 0.361 177.268 176.870 0.062 0.000 1.033 213 L CA -1.140 53.723 54.840 0.039 0.000 0.814 213 L CB 1.813 43.896 42.059 0.039 0.000 1.203 213 L HN -0.333 nan 8.230 nan 0.000 0.423 214 V N 3.862 123.811 119.914 0.058 0.000 2.557 214 V HA 0.094 4.215 4.120 0.002 0.000 0.301 214 V C 1.329 177.489 176.094 0.109 0.000 1.026 214 V CA 1.779 64.139 62.300 0.099 0.000 1.137 214 V CB 0.447 32.317 31.823 0.079 0.000 0.917 214 V HN 1.154 nan 8.190 nan 0.000 0.484 215 G N 3.802 112.716 108.800 0.189 0.000 2.299 215 G HA2 -0.236 3.725 3.960 0.002 0.000 0.237 215 G HA3 -0.236 3.725 3.960 0.002 0.000 0.237 215 G C 0.848 175.826 174.900 0.130 0.000 1.027 215 G CA 0.612 45.790 45.100 0.130 0.000 0.619 215 G HN 1.228 nan 8.290 nan 0.000 0.513 216 A N 0.164 123.058 122.820 0.124 0.000 1.896 216 A HA 0.609 4.930 4.320 0.002 0.000 0.213 216 A C 2.553 180.250 177.584 0.187 0.000 1.306 216 A CA 1.820 53.945 52.037 0.147 0.000 0.626 216 A CB -0.821 18.251 19.000 0.120 0.000 0.994 216 A HN 1.508 nan 8.150 nan 0.000 0.475 217 G N -2.088 106.793 108.800 0.135 0.000 2.777 217 G HA2 0.282 4.243 3.960 0.002 0.000 0.211 217 G HA3 0.282 4.243 3.960 0.002 0.000 0.211 217 G C 0.210 175.181 174.900 0.118 0.000 1.149 217 G CA 0.978 46.140 45.100 0.102 0.000 0.785 217 G HN 0.746 nan 8.290 nan 0.000 0.536 218 C N -0.868 118.518 119.300 0.144 0.000 2.811 218 C HA 0.760 5.221 4.460 0.002 0.000 0.352 218 C C -2.126 173.003 174.990 0.232 0.000 1.098 218 C CA -1.241 57.865 59.018 0.147 0.000 1.295 218 C CB 0.641 28.433 27.740 0.087 0.000 1.758 218 C HN 0.339 nan 8.230 nan 0.000 0.488 219 Y N 3.560 123.904 120.300 0.073 0.000 2.521 219 Y HA 0.694 5.245 4.550 0.002 0.000 0.328 219 Y C -0.947 174.994 175.900 0.069 0.000 1.151 219 Y CA 0.324 58.475 58.100 0.086 0.000 1.054 219 Y CB 1.552 40.097 38.460 0.142 0.000 1.338 219 Y HN 1.199 nan 8.280 nan 0.000 0.453 220 A N 4.701 127.091 122.820 -0.716 0.000 2.488 220 A HA 0.679 5.000 4.320 0.002 0.000 0.298 220 A C -2.027 175.199 177.584 -0.597 0.000 1.044 220 A CA -0.684 51.082 52.037 -0.452 0.000 0.693 220 A CB 1.653 20.534 19.000 -0.199 0.000 1.272 220 A HN 0.648 nan 8.150 nan 0.000 0.402 221 N N 1.543 120.076 118.700 -0.278 0.000 2.478 221 N HA 0.150 4.891 4.740 0.002 0.000 0.291 221 N C -0.324 175.163 175.510 -0.038 0.000 1.090 221 N CA -0.445 52.521 53.050 -0.141 0.000 0.911 221 N CB 1.502 40.002 38.487 0.021 0.000 1.546 221 N HN 0.509 nan 8.380 nan 0.000 0.500 222 N N 2.009 120.686 118.700 -0.039 0.000 2.258 222 N HA -0.126 4.615 4.740 0.002 0.000 0.187 222 N C 1.393 176.876 175.510 -0.046 0.000 1.012 222 N CA 1.508 54.548 53.050 -0.017 0.000 0.870 222 N CB 0.033 38.508 38.487 -0.020 0.000 0.977 222 N HN 0.687 nan 8.380 nan 0.000 0.434 223 A N -0.613 122.165 122.820 -0.071 0.000 2.067 223 A HA 0.024 4.345 4.320 0.002 0.000 0.217 223 A C 2.090 179.552 177.584 -0.205 0.000 1.156 223 A CA 1.607 53.544 52.037 -0.167 0.000 0.683 223 A CB -0.072 18.877 19.000 -0.084 0.000 0.808 223 A HN 0.440 nan 8.150 nan 0.000 0.455 224 S N -3.043 112.650 115.700 -0.011 0.000 3.627 224 S HA 0.535 5.006 4.470 0.002 0.000 0.190 224 S C 0.044 174.752 174.600 0.180 0.000 0.880 224 S CA 0.455 58.719 58.200 0.107 0.000 0.894 224 S CB 0.311 63.536 63.200 0.041 0.000 1.095 224 S HN 0.914 nan 8.310 nan 0.000 0.655 225 V N 0.557 120.549 119.914 0.130 0.000 3.098 225 V HA 0.742 4.863 4.120 0.002 0.000 0.294 225 V C -1.789 174.366 176.094 0.102 0.000 1.351 225 V CA -0.279 62.088 62.300 0.111 0.000 0.999 225 V CB 1.756 33.636 31.823 0.095 0.000 1.104 225 V HN 1.060 nan 8.190 nan 0.000 0.438 226 A N 4.572 127.432 122.820 0.067 0.000 2.317 226 A HA 0.928 5.249 4.320 0.002 0.000 0.327 226 A C -1.208 176.427 177.584 0.085 0.000 1.178 226 A CA -0.500 51.567 52.037 0.050 0.000 0.817 226 A CB 1.668 20.677 19.000 0.014 0.000 1.189 226 A HN 1.221 nan 8.150 nan 0.000 0.489 227 V N 1.304 121.290 119.914 0.120 0.000 2.733 227 V HA 0.651 4.772 4.120 0.002 0.000 0.306 227 V C -0.146 176.030 176.094 0.136 0.000 1.084 227 V CA -0.463 61.917 62.300 0.134 0.000 0.905 227 V CB 1.927 33.851 31.823 0.168 0.000 1.010 227 V HN 0.977 nan 8.190 nan 0.000 0.424 228 S N 3.195 118.977 115.700 0.136 0.000 2.521 228 S HA 0.725 5.196 4.470 0.002 0.000 0.295 228 S C -0.689 174.003 174.600 0.152 0.000 1.098 228 S CA -0.282 58.019 58.200 0.168 0.000 0.999 228 S CB 1.301 64.617 63.200 0.195 0.000 1.034 228 S HN 0.825 nan 8.310 nan 0.000 0.483 229 C N 2.082 121.441 119.300 0.098 0.000 2.562 229 C HA 0.956 5.417 4.460 0.002 0.000 0.332 229 C C 0.125 174.930 174.990 -0.309 0.000 1.201 229 C CA -0.407 58.563 59.018 -0.080 0.000 1.803 229 C CB 1.499 29.247 27.740 0.013 0.000 2.328 229 C HN 0.905 nan 8.230 nan 0.000 0.500 230 T N 0.510 114.708 114.554 -0.593 0.000 3.172 230 T HA 0.682 5.033 4.350 0.002 0.000 0.320 230 T C -0.394 173.888 174.700 -0.697 0.000 1.085 230 T CA 0.704 62.469 62.100 -0.558 0.000 1.052 230 T CB 0.841 69.464 68.868 -0.409 0.000 1.107 230 T HN 1.538 nan 8.240 nan 0.000 0.458 231 G N 2.069 110.469 108.800 -0.667 0.000 2.404 231 G HA2 0.344 4.306 3.960 0.002 0.000 0.253 231 G HA3 0.344 4.306 3.960 0.002 0.000 0.253 231 G C -0.347 174.464 174.900 -0.148 0.000 1.253 231 G CA 0.055 44.947 45.100 -0.348 0.000 0.917 231 G HN 1.287 nan 8.290 nan 0.000 0.480 232 T N 0.320 114.956 114.554 0.137 0.000 2.800 232 T HA 0.417 4.769 4.350 0.002 0.000 0.266 232 T C 1.793 176.628 174.700 0.226 0.000 0.939 232 T CA 0.930 63.129 62.100 0.166 0.000 1.199 232 T CB 0.572 69.548 68.868 0.180 0.000 0.899 232 T HN 1.641 nan 8.240 nan 0.000 0.555 233 G N 3.212 112.068 108.800 0.094 0.000 2.491 233 G HA2 -0.263 3.698 3.960 0.002 0.000 0.218 233 G HA3 -0.263 3.698 3.960 0.002 0.000 0.218 233 G C 1.276 176.271 174.900 0.157 0.000 1.180 233 G CA 0.765 45.917 45.100 0.087 0.000 0.774 233 G HN 0.674 nan 8.290 nan 0.000 0.562 234 E N -0.164 120.105 120.200 0.115 0.000 2.114 234 E HA -0.124 4.227 4.350 0.002 0.000 0.199 234 E C 2.722 179.387 176.600 0.109 0.000 1.008 234 E CA 1.164 57.621 56.400 0.095 0.000 0.810 234 E CB -0.432 29.307 29.700 0.065 0.000 0.739 234 E HN 0.309 nan 8.360 nan 0.000 0.456 235 V N -0.088 119.910 119.914 0.141 0.000 2.453 235 V HA -0.176 3.945 4.120 0.002 0.000 0.247 235 V C 1.713 177.823 176.094 0.026 0.000 1.048 235 V CA 1.349 63.687 62.300 0.062 0.000 1.049 235 V CB -0.444 31.391 31.823 0.021 0.000 0.672 235 V HN 0.201 nan 8.190 nan 0.000 0.457 236 F N -0.027 119.930 119.950 0.011 0.000 2.171 236 F HA -0.098 4.430 4.527 0.002 0.000 0.300 236 F C 2.089 177.900 175.800 0.017 0.000 1.090 236 F CA 1.524 59.532 58.000 0.014 0.000 1.293 236 F CB -0.463 38.547 39.000 0.016 0.000 1.013 236 F HN 0.086 nan 8.300 nan 0.000 0.486 237 I N -0.278 120.404 120.570 0.187 0.000 2.133 237 I HA -0.277 3.894 4.170 0.002 0.000 0.238 237 I C 2.361 178.512 176.117 0.056 0.000 1.074 237 I CA 1.347 62.709 61.300 0.104 0.000 1.342 237 I CB -0.521 37.527 38.000 0.080 0.000 1.053 237 I HN -0.036 nan 8.210 nan 0.000 0.404 238 R N 0.860 121.384 120.500 0.040 0.000 2.159 238 R HA -0.096 4.245 4.340 0.002 0.000 0.237 238 R C 1.989 178.287 176.300 -0.003 0.000 1.131 238 R CA 1.410 57.519 56.100 0.014 0.000 0.982 238 R CB -0.352 29.953 30.300 0.007 0.000 0.868 238 R HN 0.395 nan 8.270 nan 0.000 0.453 239 A N 0.457 123.263 122.820 -0.024 0.000 2.308 239 A HA 0.194 4.515 4.320 0.002 0.000 0.217 239 A C 0.729 178.300 177.584 -0.023 0.000 1.216 239 A CA -0.328 51.680 52.037 -0.050 0.000 0.864 239 A CB 0.235 19.162 19.000 -0.123 0.000 0.902 239 A HN 0.272 nan 8.150 nan 0.000 0.499 240 L N -1.426 119.807 121.223 0.017 0.000 3.879 240 L HA -0.354 3.987 4.340 0.002 0.000 0.481 240 L C 1.748 178.648 176.870 0.050 0.000 1.232 240 L CA 0.133 55.006 54.840 0.054 0.000 0.736 240 L CB -1.789 40.315 42.059 0.073 0.000 1.511 240 L HN 0.559 nan 8.230 nan 0.000 0.830 241 A N 0.397 123.241 122.820 0.041 0.000 1.883 241 A HA -0.105 4.216 4.320 0.002 0.000 0.217 241 A C 2.281 179.899 177.584 0.057 0.000 1.186 241 A CA 2.124 54.162 52.037 0.002 0.000 0.624 241 A CB -0.186 18.787 19.000 -0.045 0.000 0.822 241 A HN 0.801 nan 8.150 nan 0.000 0.444 242 A N -1.694 121.206 122.820 0.133 0.000 1.877 242 A HA -0.129 4.192 4.320 0.002 0.000 0.216 242 A C 2.199 179.809 177.584 0.043 0.000 1.186 242 A CA 1.754 53.877 52.037 0.144 0.000 0.620 242 A CB -0.818 18.313 19.000 0.218 0.000 0.822 242 A HN 0.721 nan 8.150 nan 0.000 0.443 243 Y N 0.567 120.753 120.300 -0.189 0.000 2.314 243 Y HA -0.099 4.452 4.550 0.002 0.000 0.293 243 Y C 1.958 177.686 175.900 -0.287 0.000 1.129 243 Y CA 1.459 59.279 58.100 -0.467 0.000 1.201 243 Y CB -0.336 37.832 38.460 -0.486 0.000 0.999 243 Y HN 0.439 nan 8.280 nan 0.000 0.541 244 D N 0.061 120.349 120.400 -0.186 0.000 2.123 244 D HA -0.211 4.430 4.640 0.002 0.000 0.196 244 D C 2.145 178.302 176.300 -0.238 0.000 0.992 244 D CA 1.670 55.550 54.000 -0.200 0.000 0.833 244 D CB -0.198 40.548 40.800 -0.090 0.000 0.954 244 D HN 0.310 nan 8.370 nan 0.000 0.455 245 I N 0.841 121.308 120.570 -0.171 0.000 2.118 245 I HA -0.308 3.863 4.170 0.002 0.000 0.241 245 I C 2.468 178.467 176.117 -0.197 0.000 1.070 245 I CA 1.457 62.676 61.300 -0.135 0.000 1.327 245 I CB -1.435 36.535 38.000 -0.051 0.000 1.034 245 I HN 0.048 nan 8.210 nan 0.000 0.405 246 A N 0.752 123.398 122.820 -0.291 0.000 1.902 246 A HA -0.101 4.220 4.320 0.002 0.000 0.217 246 A C 2.589 179.854 177.584 -0.532 0.000 1.181 246 A CA 2.088 53.921 52.037 -0.340 0.000 0.623 246 A CB -0.796 17.995 19.000 -0.349 0.000 0.818 246 A HN 0.450 nan 8.150 nan 0.000 0.443 247 A N -0.313 122.047 122.820 -0.766 0.000 1.877 247 A HA -0.039 4.282 4.320 0.002 0.000 0.216 247 A C 2.192 179.543 177.584 -0.388 0.000 1.186 247 A CA 1.474 53.062 52.037 -0.747 0.000 0.620 247 A CB -0.662 17.982 19.000 -0.594 0.000 0.822 247 A HN 0.461 nan 8.150 nan 0.000 0.443 248 L N -1.023 120.049 121.223 -0.251 0.000 2.042 248 L HA -0.267 4.074 4.340 0.002 0.000 0.210 248 L C 2.934 179.736 176.870 -0.114 0.000 1.076 248 L CA 1.805 56.567 54.840 -0.131 0.000 0.749 248 L CB -0.452 41.544 42.059 -0.105 0.000 0.893 248 L HN 0.476 nan 8.230 nan 0.000 0.432 249 M N -1.127 118.387 119.600 -0.143 0.000 2.064 249 M HA -0.203 4.278 4.480 0.002 0.000 0.260 249 M C 1.957 178.196 176.300 -0.102 0.000 1.073 249 M CA 1.645 56.888 55.300 -0.094 0.000 1.124 249 M CB -0.597 31.963 32.600 -0.066 0.000 1.326 249 M HN 0.124 nan 8.290 nan 0.000 0.410 250 D N -0.296 119.975 120.400 -0.216 0.000 2.084 250 D HA -0.149 4.492 4.640 0.002 0.000 0.194 250 D C 1.795 178.026 176.300 -0.115 0.000 0.990 250 D CA 1.749 55.603 54.000 -0.243 0.000 0.826 250 D CB 0.008 40.518 40.800 -0.484 0.000 0.971 250 D HN 0.308 nan 8.370 nan 0.000 0.453 251 Y N -0.450 119.821 120.300 -0.048 0.000 2.343 251 Y HA 0.290 4.841 4.550 0.002 0.000 0.294 251 Y C 2.484 178.366 175.900 -0.029 0.000 1.122 251 Y CA 0.730 58.809 58.100 -0.033 0.000 1.173 251 Y CB -0.885 37.553 38.460 -0.037 0.000 1.077 251 Y HN -0.012 nan 8.280 nan 0.000 0.542 252 G N -0.977 107.882 108.800 0.098 0.000 2.511 252 G HA2 0.233 4.194 3.960 0.002 0.000 0.217 252 G HA3 0.233 4.194 3.960 0.002 0.000 0.217 252 G C 1.614 176.527 174.900 0.022 0.000 1.133 252 G CA 0.653 45.780 45.100 0.044 0.000 0.792 252 G HN 0.614 nan 8.290 nan 0.000 0.539 253 G N -0.928 107.879 108.800 0.011 0.000 2.159 253 G HA2 -0.239 3.722 3.960 0.002 0.000 0.256 253 G HA3 -0.239 3.722 3.960 0.002 0.000 0.256 253 G C 0.317 175.216 174.900 -0.002 0.000 0.977 253 G CA 0.181 45.288 45.100 0.011 0.000 0.652 253 G HN 0.417 nan 8.290 nan 0.000 0.531 254 L N 1.924 123.139 121.223 -0.015 0.000 2.506 254 L HA 0.446 4.787 4.340 0.002 0.000 0.281 254 L C 1.629 178.485 176.870 -0.024 0.000 1.228 254 L CA 1.037 55.864 54.840 -0.023 0.000 0.850 254 L CB 0.808 42.846 42.059 -0.035 0.000 1.110 254 L HN 0.594 nan 8.230 nan 0.000 0.496 255 S N 2.498 118.183 115.700 -0.025 0.000 2.589 255 S HA 0.087 4.558 4.470 0.002 0.000 0.265 255 S C 1.105 175.683 174.600 -0.037 0.000 1.342 255 S CA -0.419 57.763 58.200 -0.029 0.000 1.005 255 S CB 0.449 63.630 63.200 -0.031 0.000 0.909 255 S HN 0.589 nan 8.310 nan 0.000 0.555 256 L N 2.252 123.451 121.223 -0.041 0.000 2.043 256 L HA -0.005 4.336 4.340 0.002 0.000 0.212 256 L C 2.568 179.411 176.870 -0.045 0.000 1.075 256 L CA 2.544 57.359 54.840 -0.042 0.000 0.752 256 L CB -1.578 40.454 42.059 -0.046 0.000 0.891 256 L HN 0.942 nan 8.230 nan 0.000 0.432 257 A N -0.716 122.076 122.820 -0.047 0.000 1.877 257 A HA -0.231 4.090 4.320 0.002 0.000 0.216 257 A C 2.152 179.709 177.584 -0.046 0.000 1.186 257 A CA 1.789 53.796 52.037 -0.049 0.000 0.620 257 A CB -0.716 18.256 19.000 -0.048 0.000 0.822 257 A HN 0.604 nan 8.150 nan 0.000 0.443 258 E N -0.208 119.968 120.200 -0.041 0.000 2.058 258 E HA -0.150 4.201 4.350 0.002 0.000 0.194 258 E C 2.308 178.881 176.600 -0.044 0.000 0.997 258 E CA 1.167 57.543 56.400 -0.040 0.000 0.801 258 E CB -0.326 29.354 29.700 -0.034 0.000 0.746 258 E HN 0.618 nan 8.360 nan 0.000 0.450 259 A N 0.602 123.394 122.820 -0.047 0.000 1.902 259 A HA -0.203 4.118 4.320 0.002 0.000 0.217 259 A C 2.414 179.966 177.584 -0.053 0.000 1.181 259 A CA 1.287 53.291 52.037 -0.054 0.000 0.623 259 A CB -0.873 18.091 19.000 -0.061 0.000 0.818 259 A HN 0.385 nan 8.150 nan 0.000 0.443 260 C N -1.157 118.116 119.300 -0.046 0.000 2.429 260 C HA -0.047 4.414 4.460 0.002 0.000 0.277 260 C C 2.698 177.660 174.990 -0.047 0.000 1.262 260 C CA 1.348 60.342 59.018 -0.040 0.000 1.733 260 C CB -0.941 26.778 27.740 -0.036 0.000 2.010 260 C HN 0.779 nan 8.230 nan 0.000 0.483 261 E N 1.152 121.321 120.200 -0.052 0.000 2.023 261 E HA -0.220 4.131 4.350 0.002 0.000 0.196 261 E C 2.338 178.904 176.600 -0.056 0.000 1.003 261 E CA 1.568 57.935 56.400 -0.056 0.000 0.809 261 E CB -0.371 29.297 29.700 -0.052 0.000 0.755 261 E HN 0.470 nan 8.360 nan 0.000 0.449 262 R N -0.494 119.974 120.500 -0.054 0.000 2.091 262 R HA -0.119 4.222 4.340 0.002 0.000 0.238 262 R C 2.275 178.534 176.300 -0.068 0.000 1.136 262 R CA 1.572 57.638 56.100 -0.056 0.000 0.959 262 R CB -0.266 30.003 30.300 -0.051 0.000 0.856 262 R HN 0.161 nan 8.270 nan 0.000 0.437 263 V N -0.275 119.595 119.914 -0.074 0.000 2.244 263 V HA -0.201 3.920 4.120 0.002 0.000 0.244 263 V C 2.261 178.285 176.094 -0.116 0.000 1.042 263 V CA 1.679 63.920 62.300 -0.099 0.000 1.006 263 V CB -0.269 31.496 31.823 -0.097 0.000 0.641 263 V HN 0.171 nan 8.190 nan 0.000 0.446 264 V N -0.655 119.209 119.914 -0.084 0.000 2.453 264 V HA -0.160 3.961 4.120 0.002 0.000 0.247 264 V C 2.238 178.294 176.094 -0.064 0.000 1.048 264 V CA 1.501 63.761 62.300 -0.067 0.000 1.049 264 V CB -0.459 31.360 31.823 -0.007 0.000 0.672 264 V HN 0.412 nan 8.190 nan 0.000 0.457 265 M N -1.020 118.541 119.600 -0.065 0.000 2.510 265 M HA 0.150 4.631 4.480 0.002 0.000 0.256 265 M C 1.642 177.907 176.300 -0.058 0.000 1.132 265 M CA 0.920 56.182 55.300 -0.063 0.000 1.105 265 M CB -0.453 32.106 32.600 -0.067 0.000 1.375 265 M HN 0.445 nan 8.290 nan 0.000 0.477 266 E N -0.098 120.065 120.200 -0.063 0.000 2.870 266 E HA 0.082 4.433 4.350 0.002 0.000 0.185 266 E C 1.784 178.345 176.600 -0.065 0.000 1.084 266 E CA -0.012 56.354 56.400 -0.057 0.000 1.246 266 E CB 0.485 30.154 29.700 -0.051 0.000 1.382 266 E HN 0.256 nan 8.360 nan 0.000 0.492 267 K N 1.236 121.590 120.400 -0.077 0.000 2.057 267 K HA -0.047 4.274 4.320 0.002 0.000 0.207 267 K C 2.250 178.785 176.600 -0.109 0.000 1.049 267 K CA 1.057 57.293 56.287 -0.086 0.000 0.931 267 K CB -0.094 32.351 32.500 -0.091 0.000 0.714 267 K HN 0.040 nan 8.250 nan 0.000 0.440 268 L N 0.614 121.747 121.223 -0.150 0.000 2.017 268 L HA -0.124 4.217 4.340 0.002 0.000 0.208 268 L C -0.766 176.039 176.870 -0.107 0.000 1.073 268 L CA 1.285 56.009 54.840 -0.193 0.000 0.745 268 L CB -1.422 40.443 42.059 -0.324 0.000 0.894 268 L HN 0.095 nan 8.230 nan 0.000 0.432 269 P HA -0.164 nan 4.420 nan 0.000 0.216 269 P C 1.486 178.764 177.300 -0.036 0.000 1.150 269 P CA 1.724 64.800 63.100 -0.039 0.000 0.837 269 P CB -0.044 31.636 31.700 -0.033 0.000 0.786 270 A N -0.663 122.130 122.820 -0.044 0.000 1.986 270 A HA -0.152 4.169 4.320 0.002 0.000 0.220 270 A C 1.982 179.547 177.584 -0.033 0.000 1.171 270 A CA 1.458 53.474 52.037 -0.036 0.000 0.640 270 A CB -1.565 17.412 19.000 -0.039 0.000 0.811 270 A HN 0.192 nan 8.150 nan 0.000 0.451 271 L N -1.523 119.675 121.223 -0.042 0.000 2.628 271 L HA 0.271 4.612 4.340 0.002 0.000 0.229 271 L C 1.427 178.285 176.870 -0.020 0.000 1.137 271 L CA 0.407 55.227 54.840 -0.034 0.000 0.909 271 L CB 0.053 42.083 42.059 -0.049 0.000 1.137 271 L HN 0.558 nan 8.230 nan 0.000 0.470 272 G N 0.303 109.094 108.800 -0.015 0.000 2.137 272 G HA2 -0.212 3.749 3.960 0.002 0.000 0.237 272 G HA3 -0.212 3.749 3.960 0.002 0.000 0.237 272 G C 0.395 175.304 174.900 0.015 0.000 1.002 272 G CA -0.076 45.025 45.100 0.002 0.000 0.702 272 G HN 0.497 nan 8.290 nan 0.000 0.515 273 G N -0.186 108.613 108.800 -0.001 0.000 2.348 273 G HA2 0.767 4.728 3.960 0.002 0.000 0.312 273 G HA3 0.767 4.728 3.960 0.002 0.000 0.312 273 G C 0.087 175.026 174.900 0.065 0.000 1.126 273 G CA 0.618 45.736 45.100 0.030 0.000 0.865 273 G HN 1.499 nan 8.290 nan 0.000 0.474 274 S N 0.743 116.532 115.700 0.150 0.000 2.542 274 S HA 0.970 5.441 4.470 0.002 0.000 0.293 274 S C 0.239 175.008 174.600 0.282 0.000 1.089 274 S CA -0.016 58.285 58.200 0.168 0.000 0.961 274 S CB 2.269 65.533 63.200 0.107 0.000 1.062 274 S HN 2.127 nan 8.310 nan 0.000 0.483 275 G N 0.240 109.201 108.800 0.268 0.000 2.334 275 G HA2 0.543 4.504 3.960 0.002 0.000 0.249 275 G HA3 0.543 4.504 3.960 0.002 0.000 0.249 275 G C -0.343 174.737 174.900 0.300 0.000 1.327 275 G CA 0.057 45.294 45.100 0.228 0.000 0.979 275 G HN 1.858 nan 8.290 nan 0.000 0.471 276 G N -1.595 107.354 108.800 0.249 0.000 2.554 276 G HA2 0.892 4.853 3.960 0.002 0.000 0.306 276 G HA3 0.892 4.853 3.960 0.002 0.000 0.306 276 G C -1.593 173.373 174.900 0.110 0.000 1.320 276 G CA 0.581 45.821 45.100 0.233 0.000 0.800 276 G HN 2.103 nan 8.290 nan 0.000 0.481 277 L N -1.885 119.381 121.223 0.072 0.000 2.671 277 L HA 0.878 5.219 4.340 0.002 0.000 0.259 277 L C -0.753 176.133 176.870 0.027 0.000 1.021 277 L CA -1.205 53.644 54.840 0.016 0.000 0.871 277 L CB 1.614 43.751 42.059 0.131 0.000 1.472 277 L HN 0.914 nan 8.230 nan 0.000 0.410 278 I N -0.908 119.694 120.570 0.053 0.000 2.603 278 I HA 1.060 5.231 4.170 0.002 0.000 0.300 278 I C -0.367 175.788 176.117 0.064 0.000 1.017 278 I CA -0.890 60.454 61.300 0.073 0.000 1.098 278 I CB 1.910 39.988 38.000 0.130 0.000 1.279 278 I HN 0.998 nan 8.210 nan 0.000 0.437 279 A N 6.001 128.838 122.820 0.028 0.000 2.547 279 A HA 0.856 5.177 4.320 0.002 0.000 0.297 279 A C -1.254 176.326 177.584 -0.007 0.000 1.056 279 A CA -0.480 51.572 52.037 0.024 0.000 0.688 279 A CB 1.527 20.541 19.000 0.022 0.000 1.282 279 A HN 0.733 nan 8.150 nan 0.000 0.400 280 I N 2.333 122.904 120.570 0.003 0.000 2.499 280 I HA 0.346 4.517 4.170 0.002 0.000 0.288 280 I C -0.806 175.315 176.117 0.006 0.000 1.048 280 I CA -0.605 60.687 61.300 -0.014 0.000 1.062 280 I CB 2.300 40.287 38.000 -0.022 0.000 1.238 280 I HN 0.877 nan 8.210 nan 0.000 0.426 281 D N 3.037 123.430 120.400 -0.011 0.000 2.432 281 D HA 0.089 4.730 4.640 0.002 0.000 0.258 281 D C 0.951 177.245 176.300 -0.011 0.000 1.146 281 D CA -0.245 53.752 54.000 -0.006 0.000 1.015 281 D CB 0.500 41.265 40.800 -0.059 0.000 1.107 281 D HN 0.689 nan 8.370 nan 0.000 0.529 282 H N -2.049 117.028 119.070 0.012 0.000 2.543 282 H HA 0.094 4.651 4.556 0.002 0.000 0.286 282 H C 0.718 176.061 175.328 0.025 0.000 1.037 282 H CA 1.173 57.230 56.048 0.015 0.000 1.250 282 H CB -0.127 29.642 29.762 0.011 0.000 1.373 282 H HN 0.515 nan 8.280 nan 0.000 0.580 283 E N -0.213 119.771 120.200 -0.359 0.000 2.474 283 E HA 0.164 4.515 4.350 0.002 0.000 0.195 283 E C 1.102 177.677 176.600 -0.041 0.000 1.039 283 E CA 0.213 56.491 56.400 -0.203 0.000 0.881 283 E CB 0.630 30.159 29.700 -0.285 0.000 0.970 283 E HN 0.754 nan 8.360 nan 0.000 0.486 284 G N 1.597 110.395 108.800 -0.004 0.000 2.179 284 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 284 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 284 G C 0.017 174.994 174.900 0.128 0.000 0.990 284 G CA -0.448 44.712 45.100 0.100 0.000 0.646 284 G HN 0.132 nan 8.290 nan 0.000 0.517 285 N N 0.248 118.968 118.700 0.034 0.000 2.458 285 N HA 0.357 5.099 4.740 0.002 0.000 0.258 285 N C -0.165 175.333 175.510 -0.020 0.000 1.219 285 N CA 0.492 53.553 53.050 0.019 0.000 0.902 285 N CB 2.199 40.664 38.487 -0.036 0.000 1.076 285 N HN 0.371 nan 8.380 nan 0.000 0.455 286 V N 0.574 120.452 119.914 -0.060 0.000 2.680 286 V HA 0.825 4.946 4.120 0.002 0.000 0.309 286 V C -0.979 174.990 176.094 -0.207 0.000 1.052 286 V CA -0.550 61.658 62.300 -0.153 0.000 0.908 286 V CB 1.553 33.234 31.823 -0.237 0.000 1.001 286 V HN 0.805 nan 8.190 nan 0.000 0.431 287 A N 5.609 128.329 122.820 -0.167 0.000 2.520 287 A HA 0.856 5.177 4.320 0.002 0.000 0.298 287 A C -1.529 175.994 177.584 -0.101 0.000 1.051 287 A CA -0.435 51.511 52.037 -0.150 0.000 0.690 287 A CB 1.796 20.742 19.000 -0.089 0.000 1.281 287 A HN 0.879 nan 8.150 nan 0.000 0.402 288 L N 2.747 123.923 121.223 -0.078 0.000 2.913 288 L HA 0.316 4.657 4.340 0.002 0.000 0.283 288 L C -2.346 174.615 176.870 0.152 0.000 1.336 288 L CA -0.799 54.058 54.840 0.029 0.000 0.815 288 L CB 1.063 43.137 42.059 0.025 0.000 1.188 288 L HN 0.459 nan 8.230 nan 0.000 0.551 289 P HA 0.359 nan 4.420 nan 0.000 0.275 289 P C -0.846 176.590 177.300 0.228 0.000 1.228 289 P CA -0.002 63.138 63.100 0.066 0.000 0.786 289 P CB 1.040 32.741 31.700 0.002 0.000 0.927 290 F N -0.120 119.822 119.950 -0.013 0.000 2.654 290 F HA 0.495 5.024 4.527 0.002 0.000 0.308 290 F C 0.055 175.855 175.800 0.001 0.000 1.108 290 F CA -1.319 56.680 58.000 -0.001 0.000 0.957 290 F CB 0.464 39.452 39.000 -0.021 0.000 1.309 290 F HN 0.185 nan 8.300 nan 0.000 0.446 291 N N -1.244 117.522 118.700 0.111 0.000 2.204 291 N HA 0.178 4.919 4.740 0.002 0.000 0.219 291 N C -0.250 175.325 175.510 0.109 0.000 1.151 291 N CA 0.235 53.299 53.050 0.024 0.000 0.867 291 N CB -0.018 38.478 38.487 0.014 0.000 1.043 291 N HN 0.808 nan 8.380 nan 0.000 0.516 292 T N -3.067 111.648 114.554 0.268 0.000 2.910 292 T HA 0.347 4.698 4.350 0.002 0.000 0.279 292 T C 0.891 175.752 174.700 0.268 0.000 0.989 292 T CA -0.635 61.594 62.100 0.217 0.000 0.968 292 T CB 1.375 70.336 68.868 0.155 0.000 1.135 292 T HN -0.025 nan 8.240 nan 0.000 0.562 293 E N 0.338 120.639 120.200 0.168 0.000 2.118 293 E HA 0.140 4.491 4.350 0.002 0.000 0.195 293 E C 1.036 177.788 176.600 0.253 0.000 0.992 293 E CA 1.310 57.824 56.400 0.190 0.000 0.804 293 E CB -0.209 29.573 29.700 0.135 0.000 0.741 293 E HN 0.812 nan 8.360 nan 0.000 0.458 294 G N -0.303 108.518 108.800 0.034 0.000 2.690 294 G HA2 0.577 4.538 3.960 0.002 0.000 0.291 294 G HA3 0.577 4.538 3.960 0.002 0.000 0.291 294 G C -1.619 172.825 174.900 -0.760 0.000 1.403 294 G CA -0.769 44.128 45.100 -0.339 0.000 0.864 294 G HN 0.005 nan 8.290 nan 0.000 0.480 295 M N 1.213 120.100 119.600 -1.188 0.000 2.183 295 M HA 0.447 4.928 4.480 0.002 0.000 0.277 295 M C -1.541 174.382 176.300 -0.628 0.000 0.995 295 M CA -0.789 53.961 55.300 -0.917 0.000 0.969 295 M CB 1.401 33.382 32.600 -1.033 0.000 1.659 295 M HN 0.502 nan 8.290 nan 0.000 0.462 296 Y N 5.122 125.261 120.300 -0.269 0.000 2.745 296 Y HA 0.198 4.749 4.550 0.001 0.000 0.335 296 Y C 0.638 176.528 175.900 -0.016 0.000 1.212 296 Y CA 0.625 58.659 58.100 -0.109 0.000 1.535 296 Y CB -0.003 38.481 38.460 0.041 0.000 1.220 296 Y HN 0.546 nan 8.280 nan 0.000 0.531 297 R N 1.426 122.017 120.500 0.152 0.000 2.692 297 R HA 0.971 5.312 4.340 0.002 0.000 0.269 297 R C -2.032 174.378 176.300 0.183 0.000 1.030 297 R CA -1.145 55.045 56.100 0.149 0.000 0.882 297 R CB 1.591 31.947 30.300 0.093 0.000 1.250 297 R HN 0.593 nan 8.270 nan 0.000 0.465 298 A N 1.355 124.300 122.820 0.208 0.000 2.608 298 A HA 0.760 5.081 4.320 0.002 0.000 0.292 298 A C -2.076 175.689 177.584 0.302 0.000 1.066 298 A CA -0.609 51.552 52.037 0.207 0.000 0.676 298 A CB 1.610 20.658 19.000 0.081 0.000 1.277 298 A HN 0.853 nan 8.150 nan 0.000 0.413 299 W N 0.136 121.442 121.300 0.010 0.000 3.146 299 W HA 0.750 5.411 4.660 0.002 0.000 0.319 299 W C -0.507 175.999 176.519 -0.022 0.000 1.258 299 W CA -0.845 56.485 57.345 -0.024 0.000 1.189 299 W CB 1.066 30.513 29.460 -0.022 0.000 1.412 299 W HN 1.810 nan 8.180 nan 0.000 0.567 300 G N 1.271 110.086 108.800 0.025 0.000 2.716 300 G HA2 0.478 4.439 3.960 0.002 0.000 0.299 300 G HA3 0.478 4.439 3.960 0.002 0.000 0.299 300 G C -2.365 172.494 174.900 -0.068 0.000 1.450 300 G CA -0.911 44.123 45.100 -0.111 0.000 0.968 300 G HN 0.421 nan 8.290 nan 0.000 0.566 301 Y N 1.122 121.471 120.300 0.082 0.000 2.480 301 Y HA 0.391 4.942 4.550 0.002 0.000 0.338 301 Y C 1.354 177.272 175.900 0.030 0.000 1.220 301 Y CA 0.985 59.133 58.100 0.080 0.000 1.430 301 Y CB 0.970 39.485 38.460 0.092 0.000 1.311 301 Y HN 0.773 nan 8.280 nan 0.000 0.575 302 A N 1.865 124.782 122.820 0.162 0.000 2.511 302 A HA 0.407 4.728 4.320 0.002 0.000 0.242 302 A C 1.241 178.886 177.584 0.101 0.000 1.069 302 A CA 0.349 52.444 52.037 0.098 0.000 0.763 302 A CB -0.948 18.099 19.000 0.080 0.000 1.001 302 A HN 1.539 nan 8.150 nan 0.000 0.498 303 G N 1.264 110.099 108.800 0.059 0.000 2.160 303 G HA2 -0.146 3.815 3.960 0.002 0.000 0.244 303 G HA3 -0.146 3.815 3.960 0.002 0.000 0.244 303 G C -0.221 174.704 174.900 0.040 0.000 1.022 303 G CA 0.473 45.598 45.100 0.043 0.000 0.741 303 G HN 1.024 nan 8.290 nan 0.000 0.508 304 D N -1.551 118.874 120.400 0.042 0.000 2.626 304 D HA 0.638 5.280 4.640 0.002 0.000 0.278 304 D C -0.096 176.199 176.300 -0.008 0.000 1.211 304 D CA 0.408 54.427 54.000 0.032 0.000 0.903 304 D CB 1.706 42.562 40.800 0.094 0.000 1.408 304 D HN 0.078 nan 8.370 nan 0.000 0.454 305 T N 1.286 115.817 114.554 -0.038 0.000 2.771 305 T HA 0.504 4.855 4.350 0.002 0.000 0.291 305 T C -2.270 172.334 174.700 -0.159 0.000 0.954 305 T CA -1.311 60.743 62.100 -0.077 0.000 1.045 305 T CB 0.915 69.745 68.868 -0.063 0.000 0.917 305 T HN 0.119 nan 8.240 nan 0.000 0.484 306 P HA 0.274 nan 4.420 nan 0.000 0.272 306 P C -0.719 176.370 177.300 -0.353 0.000 1.230 306 P CA -0.273 62.671 63.100 -0.261 0.000 0.788 306 P CB 0.544 32.154 31.700 -0.150 0.000 0.949 307 T N 0.817 115.024 114.554 -0.578 0.000 2.863 307 T HA 0.556 4.907 4.350 0.002 0.000 0.285 307 T C -0.046 174.520 174.700 -0.224 0.000 1.009 307 T CA -0.419 61.406 62.100 -0.458 0.000 0.989 307 T CB 1.397 69.856 68.868 -0.682 0.000 1.004 307 T HN 0.569 nan 8.240 nan 0.000 0.455 308 T N -0.548 113.984 114.554 -0.036 0.000 2.930 308 T HA 0.906 5.257 4.350 0.002 0.000 0.290 308 T C -0.166 174.609 174.700 0.125 0.000 1.052 308 T CA -0.959 61.183 62.100 0.070 0.000 1.017 308 T CB 2.076 70.987 68.868 0.071 0.000 1.137 308 T HN 0.875 nan 8.240 nan 0.000 0.511 309 G N -0.345 108.536 108.800 0.135 0.000 2.742 309 G HA2 0.605 4.566 3.960 0.002 0.000 0.296 309 G HA3 0.605 4.566 3.960 0.002 0.000 0.296 309 G C -0.338 174.560 174.900 -0.004 0.000 1.436 309 G CA -0.863 44.301 45.100 0.106 0.000 0.928 309 G HN 0.759 nan 8.290 nan 0.000 0.520 310 I N -0.409 120.091 120.570 -0.116 0.000 3.518 310 I HA 0.245 4.416 4.170 0.002 0.000 0.260 310 I C 0.322 176.068 176.117 -0.620 0.000 1.148 310 I CA -0.167 60.845 61.300 -0.480 0.000 1.440 310 I CB 0.073 37.675 38.000 -0.664 0.000 1.485 310 I HN 0.400 nan 8.210 nan 0.000 0.456 311 Y N 0.944 121.230 120.300 -0.022 0.000 2.378 311 Y HA 0.428 4.979 4.550 0.001 0.000 0.351 311 Y C 0.762 176.789 175.900 0.212 0.000 1.351 311 Y CA -0.559 57.576 58.100 0.058 0.000 1.616 311 Y CB 0.133 38.621 38.460 0.047 0.000 1.622 311 Y HN -0.091 nan 8.280 nan 0.000 0.568 312 R N 0.560 121.306 120.500 0.411 0.000 2.573 312 R HA 0.330 4.671 4.340 0.002 0.000 0.272 312 R C -0.836 175.574 176.300 0.184 0.000 1.009 312 R CA -0.394 55.883 56.100 0.295 0.000 1.059 312 R CB 0.891 31.273 30.300 0.137 0.000 1.112 312 R HN 0.686 nan 8.270 nan 0.000 0.517 313 E N 0.000 120.278 120.200 0.130 0.000 2.725 313 E HA 0.000 4.351 4.350 0.002 0.000 0.291 313 E CA 0.000 56.457 56.400 0.095 0.000 0.976 313 E CB 0.000 29.767 29.700 0.112 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440