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 2gvn_1_F DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.007 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 1.447 122.665 121.223 -0.008 0.000 2.357 4 L HA 0.594 4.934 4.340 -0.000 0.000 0.273 4 L C -1.814 175.047 176.870 -0.014 0.000 1.080 4 L CA -1.562 53.271 54.840 -0.012 0.000 0.803 4 L CB 0.649 42.700 42.059 -0.013 0.000 1.174 4 L HN 0.344 nan 8.230 nan 0.000 0.443 5 P HA 0.052 nan 4.420 nan 0.000 0.270 5 P C -1.239 176.049 177.300 -0.020 0.000 1.223 5 P CA -0.285 62.803 63.100 -0.019 0.000 0.785 5 P CB 0.377 32.063 31.700 -0.022 0.000 0.923 6 N N 1.930 120.619 118.700 -0.019 0.000 2.457 6 N HA 0.280 5.020 4.740 -0.000 0.000 0.250 6 N C -0.703 174.793 175.510 -0.023 0.000 0.982 6 N CA -0.135 52.903 53.050 -0.019 0.000 0.941 6 N CB 0.376 38.854 38.487 -0.015 0.000 1.120 6 N HN 0.215 nan 8.380 nan 0.000 0.505 7 I N 2.207 122.760 120.570 -0.028 0.000 2.404 7 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 7 I C 0.056 176.152 176.117 -0.034 0.000 0.992 7 I CA -0.900 60.379 61.300 -0.034 0.000 1.149 7 I CB 1.662 39.635 38.000 -0.044 0.000 1.315 7 I HN 0.005 nan 8.210 nan 0.000 0.446 8 V N 7.025 126.916 119.914 -0.037 0.000 2.398 8 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 8 V C 0.284 176.348 176.094 -0.050 0.000 1.026 8 V CA -0.560 61.717 62.300 -0.037 0.000 0.868 8 V CB 1.948 33.751 31.823 -0.033 0.000 0.982 8 V HN 0.421 nan 8.190 nan 0.000 0.443 9 I N 6.159 126.701 120.570 -0.047 0.000 2.307 9 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 9 I C -0.437 175.646 176.117 -0.056 0.000 1.021 9 I CA -0.242 61.024 61.300 -0.057 0.000 1.224 9 I CB 1.017 38.991 38.000 -0.044 0.000 1.376 9 I HN 0.358 nan 8.210 nan 0.000 0.470 10 L N 6.619 127.795 121.223 -0.079 0.000 2.257 10 L HA 0.594 4.934 4.340 -0.000 0.000 0.290 10 L C 0.384 177.216 176.870 -0.064 0.000 1.044 10 L CA -0.469 54.329 54.840 -0.070 0.000 0.810 10 L CB 1.319 43.326 42.059 -0.087 0.000 1.193 10 L HN 0.620 nan 8.230 nan 0.000 0.425 11 A N 1.677 124.476 122.820 -0.035 0.000 2.290 11 A HA 0.569 4.889 4.320 -0.000 0.000 0.310 11 A C 0.752 178.331 177.584 -0.008 0.000 1.202 11 A CA -0.189 51.837 52.037 -0.020 0.000 0.837 11 A CB 0.768 19.760 19.000 -0.014 0.000 1.139 11 A HN 0.835 nan 8.150 nan 0.000 0.509 12 T N -0.794 113.763 114.554 0.005 0.000 2.959 12 T HA 0.540 4.890 4.350 -0.000 0.000 0.254 12 T C 0.988 175.667 174.700 -0.035 0.000 1.003 12 T CA 1.047 63.150 62.100 0.005 0.000 0.950 12 T CB -0.050 68.861 68.868 0.073 0.000 1.090 12 T HN 2.439 nan 8.240 nan 0.000 0.503 13 G N 0.107 108.887 108.800 -0.034 0.000 2.295 13 G HA2 0.445 4.405 3.960 -0.000 0.000 0.195 13 G HA3 0.445 4.405 3.960 -0.000 0.000 0.195 13 G C 0.125 174.997 174.900 -0.046 0.000 1.269 13 G CA -0.075 45.002 45.100 -0.040 0.000 1.170 13 G HN 1.884 nan 8.290 nan 0.000 0.511 14 G N -3.077 105.694 108.800 -0.048 0.000 2.655 14 G HA2 0.316 4.276 3.960 -0.000 0.000 0.680 14 G HA3 0.316 4.276 3.960 -0.000 0.000 0.680 14 G C 0.738 175.654 174.900 0.028 0.000 1.302 14 G CA 0.670 45.754 45.100 -0.026 0.000 0.872 14 G HN 1.839 nan 8.290 nan 0.000 0.540 15 T N 0.289 114.877 114.554 0.058 0.000 2.962 15 T HA -0.029 4.320 4.350 -0.000 0.000 0.270 15 T C 2.407 177.163 174.700 0.092 0.000 1.088 15 T CA 1.450 63.614 62.100 0.107 0.000 1.127 15 T CB -0.166 68.783 68.868 0.136 0.000 0.883 15 T HN 0.571 nan 8.240 nan 0.000 0.493 16 I N 0.816 121.429 120.570 0.071 0.000 2.361 16 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 16 I C 1.756 177.899 176.117 0.043 0.000 1.133 16 I CA 0.934 62.268 61.300 0.057 0.000 1.413 16 I CB -0.096 37.937 38.000 0.055 0.000 1.073 16 I HN 0.168 nan 8.210 nan 0.000 0.424 17 A N 0.373 123.217 122.820 0.041 0.000 2.630 17 A HA 0.521 4.841 4.320 -0.000 0.000 0.290 17 A C 0.670 178.281 177.584 0.045 0.000 1.267 17 A CA 0.030 52.087 52.037 0.032 0.000 0.950 17 A CB -0.652 18.360 19.000 0.020 0.000 1.144 17 A HN 0.388 nan 8.150 nan 0.000 0.527 18 G N -0.711 108.130 108.800 0.068 0.000 2.412 18 G HA2 0.476 4.436 3.960 -0.000 0.000 0.318 18 G HA3 0.476 4.436 3.960 -0.000 0.000 0.318 18 G C -0.438 174.500 174.900 0.064 0.000 1.146 18 G CA -0.207 44.960 45.100 0.112 0.000 0.882 18 G HN 0.360 nan 8.290 nan 0.000 0.501 19 S N -0.244 115.498 115.700 0.069 0.000 2.733 19 S HA 0.694 5.164 4.470 -0.000 0.000 0.294 19 S C 0.067 174.644 174.600 -0.039 0.000 1.149 19 S CA -0.203 57.991 58.200 -0.010 0.000 1.034 19 S CB 0.777 63.979 63.200 0.004 0.000 1.015 19 S HN 1.210 nan 8.310 nan 0.000 0.486 20 A N 3.385 126.082 122.820 -0.205 0.000 2.261 20 A HA 0.907 5.227 4.320 -0.000 0.000 0.323 20 A C 1.248 178.760 177.584 -0.119 0.000 1.107 20 A CA -0.053 51.834 52.037 -0.251 0.000 0.883 20 A CB 0.303 18.903 19.000 -0.668 0.000 1.251 20 A HN 1.288 nan 8.150 nan 0.000 0.502 21 A N -0.259 122.519 122.820 -0.071 0.000 1.872 21 A HA 0.468 4.788 4.320 -0.000 0.000 0.214 21 A C 1.305 178.857 177.584 -0.053 0.000 1.187 21 A CA 1.710 53.724 52.037 -0.039 0.000 0.614 21 A CB -0.656 18.339 19.000 -0.008 0.000 0.826 21 A HN 1.899 nan 8.150 nan 0.000 0.442 22 A N -0.357 122.423 122.820 -0.068 0.000 2.337 22 A HA 0.511 4.831 4.320 -0.000 0.000 0.331 22 A C 0.483 178.013 177.584 -0.090 0.000 1.137 22 A CA -0.166 51.834 52.037 -0.061 0.000 0.807 22 A CB 0.563 19.540 19.000 -0.039 0.000 1.250 22 A HN 0.407 nan 8.150 nan 0.000 0.468 23 N N 0.311 118.969 118.700 -0.070 0.000 2.515 23 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 23 N C 0.931 176.402 175.510 -0.064 0.000 1.109 23 N CA 1.535 54.541 53.050 -0.073 0.000 0.903 23 N CB -0.672 37.784 38.487 -0.052 0.000 0.969 23 N HN 0.588 nan 8.380 nan 0.000 0.450 24 T N -3.793 110.730 114.554 -0.051 0.000 3.129 24 T HA 0.082 4.432 4.350 -0.000 0.000 0.251 24 T C 0.425 175.106 174.700 -0.033 0.000 1.117 24 T CA -0.111 61.969 62.100 -0.033 0.000 1.034 24 T CB -0.217 68.640 68.868 -0.019 0.000 0.968 24 T HN 0.158 nan 8.240 nan 0.000 0.526 25 Q N 2.110 121.869 119.800 -0.069 0.000 2.421 25 Q HA 0.322 4.662 4.340 -0.000 0.000 0.242 25 Q C 0.759 176.684 176.000 -0.125 0.000 1.024 25 Q CA -0.269 55.494 55.803 -0.067 0.000 0.891 25 Q CB 1.190 29.871 28.738 -0.096 0.000 1.222 25 Q HN 0.557 nan 8.270 nan 0.000 0.483 26 T N -2.561 112.004 114.554 0.017 0.000 2.990 26 T HA 0.060 4.410 4.350 -0.000 0.000 0.249 26 T C 0.896 175.774 174.700 0.298 0.000 1.039 26 T CA 0.370 62.517 62.100 0.079 0.000 1.036 26 T CB 0.396 69.298 68.868 0.058 0.000 0.994 26 T HN 0.559 nan 8.240 nan 0.000 0.489 27 T N -2.219 112.510 114.554 0.292 0.000 2.883 27 T HA 0.588 4.938 4.350 -0.000 0.000 0.296 27 T C 0.683 175.516 174.700 0.222 0.000 1.117 27 T CA -0.158 62.081 62.100 0.232 0.000 1.006 27 T CB 1.204 70.128 68.868 0.094 0.000 1.191 27 T HN 0.928 nan 8.240 nan 0.000 0.508 28 G N 1.627 110.442 108.800 0.025 0.000 2.372 28 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.297 28 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.297 28 G C -0.346 174.594 174.900 0.065 0.000 1.005 28 G CA 0.827 45.922 45.100 -0.008 0.000 1.173 28 G HN 1.543 nan 8.290 nan 0.000 0.511 29 Y N -2.930 117.368 120.300 -0.003 0.000 2.605 29 Y HA 0.818 5.368 4.550 -0.000 0.000 0.343 29 Y C 0.043 175.941 175.900 -0.004 0.000 1.036 29 Y CA -2.670 55.428 58.100 -0.003 0.000 1.065 29 Y CB 1.206 39.665 38.460 -0.002 0.000 1.288 29 Y HN 0.040 nan 8.280 nan 0.000 0.481 30 K N 2.252 122.759 120.400 0.177 0.000 2.228 30 K HA 0.550 4.870 4.320 -0.000 0.000 0.284 30 K C -0.437 176.279 176.600 0.194 0.000 1.088 30 K CA 0.102 56.447 56.287 0.096 0.000 0.941 30 K CB -0.360 32.185 32.500 0.076 0.000 1.158 30 K HN 0.854 nan 8.250 nan 0.000 0.438 31 A N 3.567 126.436 122.820 0.083 0.000 2.488 31 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 31 A C 0.559 178.214 177.584 0.118 0.000 1.083 31 A CA 0.188 52.327 52.037 0.170 0.000 0.768 31 A CB 0.227 19.226 19.000 -0.001 0.000 1.017 31 A HN 0.796 nan 8.150 nan 0.000 0.496 32 G N 0.106 108.988 108.800 0.136 0.000 2.461 32 G HA2 0.637 4.597 3.960 -0.000 0.000 0.329 32 G HA3 0.637 4.597 3.960 -0.000 0.000 0.329 32 G C -0.239 174.695 174.900 0.056 0.000 1.170 32 G CA 0.020 45.163 45.100 0.072 0.000 0.935 32 G HN 1.459 nan 8.290 nan 0.000 0.492 33 A N 0.591 123.431 122.820 0.033 0.000 2.271 33 A HA 0.710 5.030 4.320 -0.000 0.000 0.317 33 A C -0.373 177.221 177.584 0.017 0.000 1.245 33 A CA -0.489 51.562 52.037 0.023 0.000 0.857 33 A CB 0.581 19.588 19.000 0.012 0.000 1.175 33 A HN 0.569 nan 8.150 nan 0.000 0.512 34 L N 2.921 124.154 121.223 0.017 0.000 2.307 34 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 34 L C 1.121 177.995 176.870 0.008 0.000 1.023 34 L CA -0.727 54.121 54.840 0.012 0.000 0.810 34 L CB 1.819 43.886 42.059 0.013 0.000 1.231 34 L HN 0.848 nan 8.230 nan 0.000 0.423 35 G N 0.856 109.659 108.800 0.005 0.000 2.634 35 G HA2 0.230 4.190 3.960 -0.000 0.000 0.255 35 G HA3 0.230 4.190 3.960 -0.000 0.000 0.255 35 G C 0.916 175.816 174.900 0.001 0.000 1.205 35 G CA -0.371 44.730 45.100 0.002 0.000 0.884 35 G HN 0.469 nan 8.290 nan 0.000 0.549 36 V N -0.242 119.671 119.914 -0.002 0.000 2.407 36 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 36 V C 2.469 178.561 176.094 -0.003 0.000 1.055 36 V CA 2.403 64.700 62.300 -0.005 0.000 1.049 36 V CB -0.368 31.449 31.823 -0.010 0.000 0.662 36 V HN 0.697 nan 8.190 nan 0.000 0.455 37 E N -0.101 120.098 120.200 -0.002 0.000 2.150 37 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 37 E C 2.220 178.821 176.600 0.002 0.000 0.985 37 E CA 1.692 58.092 56.400 -0.001 0.000 0.814 37 E CB -0.581 29.118 29.700 -0.001 0.000 0.752 37 E HN 0.665 nan 8.360 nan 0.000 0.466 38 T N 1.788 116.343 114.554 0.003 0.000 2.821 38 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 38 T C 2.116 176.820 174.700 0.006 0.000 1.046 38 T CA 0.657 62.759 62.100 0.004 0.000 1.139 38 T CB -0.097 68.773 68.868 0.004 0.000 0.871 38 T HN 0.098 nan 8.240 nan 0.000 0.454 39 L N 0.100 121.327 121.223 0.007 0.000 2.109 39 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 39 L C 2.383 179.262 176.870 0.013 0.000 1.086 39 L CA 1.013 55.860 54.840 0.011 0.000 0.760 39 L CB -0.565 41.500 42.059 0.010 0.000 0.910 39 L HN 0.249 nan 8.230 nan 0.000 0.437 40 I N -0.477 120.098 120.570 0.009 0.000 2.252 40 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 40 I C 2.487 178.613 176.117 0.015 0.000 1.102 40 I CA 1.254 62.561 61.300 0.011 0.000 1.385 40 I CB -0.261 37.741 38.000 0.004 0.000 1.064 40 I HN 0.295 nan 8.210 nan 0.000 0.414 41 Q N 0.558 120.364 119.800 0.010 0.000 2.291 41 Q HA -0.080 4.260 4.340 -0.000 0.000 0.205 41 Q C 2.342 178.348 176.000 0.011 0.000 0.970 41 Q CA 1.210 57.019 55.803 0.010 0.000 0.876 41 Q CB -0.129 28.613 28.738 0.006 0.000 0.935 41 Q HN 0.563 nan 8.270 nan 0.000 0.455 42 A N 0.358 123.186 122.820 0.013 0.000 2.014 42 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 42 A C 1.012 178.606 177.584 0.017 0.000 1.163 42 A CA 0.638 52.682 52.037 0.012 0.000 0.652 42 A CB 0.440 19.447 19.000 0.011 0.000 0.808 42 A HN 0.135 nan 8.150 nan 0.000 0.449 43 V N 1.414 121.346 119.914 0.030 0.000 2.276 43 V HA 0.213 4.333 4.120 -0.000 0.000 0.268 43 V C -1.920 174.206 176.094 0.055 0.000 1.032 43 V CA -0.929 61.400 62.300 0.048 0.000 0.810 43 V CB 1.244 33.118 31.823 0.084 0.000 1.060 43 V HN 0.290 nan 8.190 nan 0.000 0.446 44 P HA -0.012 nan 4.420 nan 0.000 0.237 44 P C 0.797 178.131 177.300 0.058 0.000 1.178 44 P CA 0.622 63.744 63.100 0.036 0.000 0.766 44 P CB 0.626 32.337 31.700 0.020 0.000 0.876 45 E N -0.250 120.003 120.200 0.088 0.000 2.482 45 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 45 E C 1.859 178.600 176.600 0.236 0.000 1.047 45 E CA 0.344 56.834 56.400 0.151 0.000 0.869 45 E CB -0.849 28.916 29.700 0.109 0.000 0.836 45 E HN 0.287 nan 8.360 nan 0.000 0.520 46 L N 0.382 121.701 121.223 0.160 0.000 2.275 46 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 46 L C 1.809 178.695 176.870 0.027 0.000 1.119 46 L CA 0.957 55.838 54.840 0.068 0.000 0.790 46 L CB -0.232 41.849 42.059 0.037 0.000 0.919 46 L HN 0.080 nan 8.230 nan 0.000 0.443 47 K N -0.241 120.183 120.400 0.041 0.000 2.283 47 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 47 K C 2.048 178.661 176.600 0.022 0.000 1.048 47 K CA 1.702 58.002 56.287 0.023 0.000 0.948 47 K CB -0.181 32.332 32.500 0.023 0.000 0.742 47 K HN 0.445 nan 8.250 nan 0.000 0.458 48 T N -1.281 113.299 114.554 0.042 0.000 3.067 48 T HA 0.072 4.422 4.350 -0.000 0.000 0.261 48 T C 1.813 176.521 174.700 0.013 0.000 1.110 48 T CA 0.353 62.476 62.100 0.040 0.000 1.113 48 T CB -0.047 68.866 68.868 0.074 0.000 0.917 48 T HN 0.035 nan 8.240 nan 0.000 0.499 49 L N 0.486 121.699 121.223 -0.018 0.000 2.145 49 L HA 0.561 4.900 4.340 -0.000 0.000 0.201 49 L C 1.361 178.196 176.870 -0.058 0.000 1.075 49 L CA 0.591 55.386 54.840 -0.075 0.000 0.773 49 L CB -0.265 41.681 42.059 -0.190 0.000 0.936 49 L HN 0.480 nan 8.230 nan 0.000 0.451 50 A N -1.277 121.515 122.820 -0.047 0.000 2.586 50 A HA 0.466 4.785 4.320 -0.000 0.000 0.290 50 A C -1.430 176.139 177.584 -0.025 0.000 1.086 50 A CA -0.744 51.272 52.037 -0.037 0.000 0.665 50 A CB 0.749 19.720 19.000 -0.047 0.000 1.279 50 A HN 0.034 nan 8.150 nan 0.000 0.423 51 N N 1.289 119.976 118.700 -0.021 0.000 2.411 51 N HA 0.394 5.133 4.740 -0.000 0.000 0.259 51 N C -0.804 174.695 175.510 -0.018 0.000 1.103 51 N CA 0.051 53.092 53.050 -0.015 0.000 0.954 51 N CB 0.685 39.165 38.487 -0.013 0.000 1.085 51 N HN 0.464 nan 8.380 nan 0.000 0.485 52 I N 1.951 122.511 120.570 -0.016 0.000 2.377 52 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 52 I C 0.467 176.575 176.117 -0.015 0.000 0.987 52 I CA -0.452 60.837 61.300 -0.018 0.000 1.185 52 I CB 1.007 38.997 38.000 -0.017 0.000 1.341 52 I HN 0.154 nan 8.210 nan 0.000 0.455 53 K N 3.880 124.270 120.400 -0.018 0.000 2.324 53 K HA 0.685 5.005 4.320 -0.000 0.000 0.253 53 K C -0.093 176.496 176.600 -0.019 0.000 0.932 53 K CA -0.604 55.673 56.287 -0.016 0.000 0.799 53 K CB 2.786 35.277 32.500 -0.015 0.000 1.154 53 K HN 0.836 nan 8.250 nan 0.000 0.425 54 G N 2.053 110.843 108.800 -0.016 0.000 2.415 54 G HA2 0.457 4.417 3.960 -0.000 0.000 0.327 54 G HA3 0.457 4.417 3.960 -0.000 0.000 0.327 54 G C -1.002 173.888 174.900 -0.016 0.000 1.182 54 G CA -0.371 44.718 45.100 -0.018 0.000 0.924 54 G HN 0.537 nan 8.290 nan 0.000 0.470 55 E N 0.360 120.548 120.200 -0.020 0.000 2.293 55 E HA 0.289 4.639 4.350 -0.000 0.000 0.270 55 E C -1.164 175.426 176.600 -0.017 0.000 0.879 55 E CA -0.852 55.538 56.400 -0.017 0.000 0.756 55 E CB 2.707 32.396 29.700 -0.018 0.000 1.208 55 E HN 0.352 nan 8.360 nan 0.000 0.428 56 Q N 2.203 121.996 119.800 -0.012 0.000 2.465 56 Q HA 0.195 4.535 4.340 -0.000 0.000 0.237 56 Q C -0.167 175.827 176.000 -0.009 0.000 1.051 56 Q CA -0.039 55.758 55.803 -0.010 0.000 0.874 56 Q CB 1.029 29.763 28.738 -0.008 0.000 1.207 56 Q HN 0.476 nan 8.270 nan 0.000 0.508 57 V N 1.750 121.658 119.914 -0.010 0.000 2.346 57 V HA 0.208 4.328 4.120 -0.000 0.000 0.244 57 V C 0.661 176.753 176.094 -0.003 0.000 1.037 57 V CA 1.534 63.831 62.300 -0.005 0.000 1.029 57 V CB -0.342 31.479 31.823 -0.003 0.000 0.663 57 V HN 0.749 nan 8.190 nan 0.000 0.454 58 A N -1.446 121.372 122.820 -0.004 0.000 2.588 58 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 58 A C -0.264 177.313 177.584 -0.012 0.000 1.136 58 A CA 0.248 52.281 52.037 -0.007 0.000 0.681 58 A CB 1.685 20.681 19.000 -0.007 0.000 1.282 58 A HN -0.010 nan 8.150 nan 0.000 0.421 59 S N 0.370 116.061 115.700 -0.015 0.000 2.569 59 S HA 0.503 4.973 4.470 -0.000 0.000 0.215 59 S C -0.495 174.092 174.600 -0.023 0.000 1.096 59 S CA -0.182 58.008 58.200 -0.016 0.000 1.183 59 S CB -1.150 62.045 63.200 -0.010 0.000 1.324 59 S HN 1.041 nan 8.310 nan 0.000 0.421 60 I N -1.335 119.213 120.570 -0.036 0.000 3.002 60 I HA 0.924 5.094 4.170 -0.000 0.000 0.310 60 I C 0.445 176.521 176.117 -0.069 0.000 1.087 60 I CA -1.468 59.805 61.300 -0.045 0.000 1.017 60 I CB 1.349 39.324 38.000 -0.042 0.000 1.226 60 I HN 0.204 nan 8.210 nan 0.000 0.443 61 G N 1.121 109.882 108.800 -0.065 0.000 2.467 61 G HA2 0.285 4.245 3.960 -0.000 0.000 0.257 61 G HA3 0.285 4.245 3.960 -0.000 0.000 0.257 61 G C 0.892 175.730 174.900 -0.103 0.000 1.227 61 G CA 0.044 45.097 45.100 -0.079 0.000 0.835 61 G HN 0.939 nan 8.290 nan 0.000 0.556 62 S N 0.528 116.141 115.700 -0.145 0.000 2.469 62 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 62 S C 1.818 176.397 174.600 -0.035 0.000 0.998 62 S CA 1.446 59.551 58.200 -0.158 0.000 0.957 62 S CB -0.116 62.965 63.200 -0.198 0.000 0.764 62 S HN 0.772 nan 8.310 nan 0.000 0.514 63 E N 2.012 122.193 120.200 -0.031 0.000 2.268 63 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 63 E C 0.674 177.262 176.600 -0.021 0.000 0.995 63 E CA 0.871 57.261 56.400 -0.017 0.000 0.836 63 E CB -0.587 29.096 29.700 -0.027 0.000 0.763 63 E HN 0.550 nan 8.360 nan 0.000 0.491 64 N N 0.416 119.098 118.700 -0.031 0.000 2.214 64 N HA 0.088 4.828 4.740 -0.000 0.000 0.214 64 N C -0.072 175.423 175.510 -0.025 0.000 1.132 64 N CA -0.211 52.822 53.050 -0.028 0.000 0.856 64 N CB 0.183 38.650 38.487 -0.033 0.000 1.020 64 N HN 0.176 nan 8.380 nan 0.000 0.509 65 M N 1.905 121.495 119.600 -0.017 0.000 2.246 65 M HA 0.058 4.538 4.480 -0.000 0.000 0.350 65 M C 0.300 176.594 176.300 -0.010 0.000 1.406 65 M CA -0.012 55.288 55.300 0.000 0.000 1.089 65 M CB 0.243 32.881 32.600 0.064 0.000 1.782 65 M HN 0.116 nan 8.290 nan 0.000 0.457 66 T N 1.017 115.553 114.554 -0.029 0.000 2.940 66 T HA 0.542 4.892 4.350 -0.000 0.000 0.288 66 T C 0.955 175.600 174.700 -0.092 0.000 1.045 66 T CA -0.307 61.766 62.100 -0.045 0.000 1.018 66 T CB 1.065 69.912 68.868 -0.034 0.000 1.151 66 T HN 0.721 nan 8.240 nan 0.000 0.529 67 S N 0.254 115.898 115.700 -0.093 0.000 2.423 67 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 67 S C 1.515 176.036 174.600 -0.133 0.000 1.014 67 S CA 1.187 59.299 58.200 -0.147 0.000 0.965 67 S CB -0.785 62.377 63.200 -0.064 0.000 0.785 67 S HN 0.885 nan 8.310 nan 0.000 0.495 68 D N 1.603 121.961 120.400 -0.070 0.000 2.183 68 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 68 D C 1.925 178.193 176.300 -0.053 0.000 0.969 68 D CA 0.942 54.916 54.000 -0.043 0.000 0.842 68 D CB -0.447 40.341 40.800 -0.020 0.000 0.957 68 D HN 0.457 nan 8.370 nan 0.000 0.484 69 V N 1.253 121.128 119.914 -0.066 0.000 2.453 69 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 69 V C 2.782 178.826 176.094 -0.084 0.000 1.048 69 V CA 0.755 63.024 62.300 -0.052 0.000 1.049 69 V CB -0.465 31.339 31.823 -0.031 0.000 0.672 69 V HN 0.170 nan 8.190 nan 0.000 0.457 70 L N -0.745 120.361 121.223 -0.195 0.000 2.141 70 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 70 L C 2.417 179.116 176.870 -0.285 0.000 1.094 70 L CA 1.079 55.691 54.840 -0.379 0.000 0.763 70 L CB -0.436 41.084 42.059 -0.898 0.000 0.908 70 L HN 0.335 nan 8.230 nan 0.000 0.437 71 L N -0.539 120.584 121.223 -0.167 0.000 2.056 71 L HA -0.155 4.184 4.340 -0.000 0.000 0.207 71 L C 2.461 179.363 176.870 0.053 0.000 1.078 71 L CA 1.947 56.812 54.840 0.041 0.000 0.749 71 L CB -0.578 41.508 42.059 0.045 0.000 0.901 71 L HN 0.136 nan 8.230 nan 0.000 0.433 72 T N -0.554 114.007 114.554 0.011 0.000 2.777 72 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 72 T C 1.772 176.488 174.700 0.027 0.000 1.040 72 T CA 1.441 63.551 62.100 0.018 0.000 1.141 72 T CB -0.341 68.529 68.868 0.004 0.000 0.868 72 T HN 0.235 nan 8.240 nan 0.000 0.444 73 L N 1.219 122.456 121.223 0.024 0.000 2.017 73 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 73 L C 2.616 179.531 176.870 0.075 0.000 1.073 73 L CA 1.790 56.654 54.840 0.040 0.000 0.745 73 L CB -0.998 41.089 42.059 0.047 0.000 0.894 73 L HN 0.190 nan 8.230 nan 0.000 0.432 74 S N -0.929 114.851 115.700 0.133 0.000 2.368 74 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 74 S C 2.057 176.720 174.600 0.104 0.000 1.030 74 S CA 1.536 59.843 58.200 0.178 0.000 0.999 74 S CB -0.212 63.190 63.200 0.337 0.000 0.844 74 S HN 0.539 nan 8.310 nan 0.000 0.459 75 K N 0.190 120.641 120.400 0.085 0.000 2.097 75 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 75 K C 2.428 179.049 176.600 0.035 0.000 1.050 75 K CA 1.162 57.481 56.287 0.053 0.000 0.938 75 K CB -0.155 32.372 32.500 0.046 0.000 0.718 75 K HN 0.121 nan 8.250 nan 0.000 0.442 76 R N 1.168 121.686 120.500 0.031 0.000 2.073 76 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 76 R C 1.870 178.177 176.300 0.011 0.000 1.120 76 R CA 1.128 57.237 56.100 0.016 0.000 0.967 76 R CB -0.624 29.681 30.300 0.009 0.000 0.862 76 R HN -0.050 nan 8.270 nan 0.000 0.436 77 V N 1.518 121.444 119.914 0.019 0.000 2.343 77 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 77 V C 1.832 177.935 176.094 0.015 0.000 1.051 77 V CA 2.082 64.389 62.300 0.012 0.000 1.036 77 V CB -0.629 31.210 31.823 0.027 0.000 0.654 77 V HN 0.378 nan 8.190 nan 0.000 0.451 78 N N 0.649 119.364 118.700 0.024 0.000 2.166 78 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 78 N C 1.884 177.400 175.510 0.010 0.000 1.019 78 N CA 1.751 54.811 53.050 0.018 0.000 0.856 78 N CB -0.253 38.246 38.487 0.021 0.000 0.993 78 N HN 0.826 nan 8.380 nan 0.000 0.426 79 E N 0.359 120.565 120.200 0.010 0.000 2.285 79 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 79 E C 1.905 178.506 176.600 0.001 0.000 0.997 79 E CA 0.459 56.862 56.400 0.005 0.000 0.845 79 E CB -0.313 29.391 29.700 0.006 0.000 0.782 79 E HN 0.264 nan 8.360 nan 0.000 0.491 80 L N 0.639 121.862 121.223 -0.000 0.000 2.095 80 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 80 L C 2.478 179.346 176.870 -0.005 0.000 1.080 80 L CA 0.736 55.574 54.840 -0.005 0.000 0.759 80 L CB -0.172 41.881 42.059 -0.010 0.000 0.914 80 L HN 0.191 nan 8.230 nan 0.000 0.439 81 L N -0.598 120.624 121.223 -0.002 0.000 2.376 81 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 81 L C 2.640 179.510 176.870 -0.001 0.000 1.133 81 L CA 0.570 55.409 54.840 -0.001 0.000 0.816 81 L CB -0.592 41.469 42.059 0.003 0.000 0.933 81 L HN 0.214 nan 8.230 nan 0.000 0.449 82 A N 0.039 122.858 122.820 -0.000 0.000 2.014 82 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 82 A C 1.306 178.889 177.584 -0.002 0.000 1.163 82 A CA 0.326 52.363 52.037 -0.001 0.000 0.652 82 A CB -0.185 18.815 19.000 -0.000 0.000 0.808 82 A HN 0.271 nan 8.150 nan 0.000 0.449 83 R N 0.373 120.871 120.500 -0.003 0.000 2.641 83 R HA 0.215 4.555 4.340 -0.000 0.000 0.269 83 R C 1.327 177.624 176.300 -0.005 0.000 1.074 83 R CA 0.453 56.551 56.100 -0.004 0.000 1.133 83 R CB 0.504 30.801 30.300 -0.005 0.000 1.029 83 R HN 0.468 nan 8.270 nan 0.000 0.488 84 S N -0.092 115.605 115.700 -0.005 0.000 2.496 84 S HA -0.089 4.380 4.470 -0.000 0.000 0.224 84 S C 0.866 175.462 174.600 -0.006 0.000 0.996 84 S CA 0.601 58.797 58.200 -0.005 0.000 0.927 84 S CB 0.036 63.233 63.200 -0.005 0.000 0.774 84 S HN 0.755 nan 8.310 nan 0.000 0.524 85 D N 1.176 121.572 120.400 -0.006 0.000 2.336 85 D HA 0.153 4.793 4.640 -0.000 0.000 0.228 85 D C -0.144 176.150 176.300 -0.009 0.000 1.120 85 D CA -0.252 53.744 54.000 -0.008 0.000 0.839 85 D CB 0.035 40.831 40.800 -0.007 0.000 0.932 85 D HN 0.287 nan 8.370 nan 0.000 0.509 86 V N 1.134 121.042 119.914 -0.010 0.000 2.482 86 V HA 0.164 4.284 4.120 -0.000 0.000 0.295 86 V C -0.065 176.023 176.094 -0.011 0.000 1.026 86 V CA -0.680 61.613 62.300 -0.012 0.000 0.856 86 V CB 2.089 33.904 31.823 -0.012 0.000 1.001 86 V HN -0.101 nan 8.190 nan 0.000 0.424 87 D N 3.134 123.526 120.400 -0.013 0.000 2.366 87 D HA 0.305 4.945 4.640 -0.000 0.000 0.205 87 D C 0.819 177.112 176.300 -0.012 0.000 1.022 87 D CA 1.066 55.059 54.000 -0.012 0.000 0.868 87 D CB 1.568 42.360 40.800 -0.013 0.000 0.953 87 D HN 0.736 nan 8.370 nan 0.000 0.514 88 G N -0.479 108.311 108.800 -0.017 0.000 2.547 88 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 88 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 88 G C -1.845 173.036 174.900 -0.031 0.000 1.471 88 G CA -0.468 44.620 45.100 -0.019 0.000 0.798 88 G HN -0.081 nan 8.290 nan 0.000 0.504 89 V N 0.263 120.153 119.914 -0.039 0.000 2.588 89 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 89 V C -0.308 175.730 176.094 -0.094 0.000 1.042 89 V CA -0.722 61.540 62.300 -0.064 0.000 0.877 89 V CB 1.740 33.523 31.823 -0.067 0.000 0.996 89 V HN 0.671 nan 8.190 nan 0.000 0.425 90 V N 6.289 126.139 119.914 -0.107 0.000 2.398 90 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 90 V C -0.226 175.751 176.094 -0.194 0.000 1.026 90 V CA -0.370 61.851 62.300 -0.131 0.000 0.868 90 V CB 1.732 33.503 31.823 -0.087 0.000 0.982 90 V HN 0.678 nan 8.190 nan 0.000 0.443 91 I N 4.528 124.903 120.570 -0.325 0.000 2.382 91 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 91 I C 0.526 176.506 176.117 -0.228 0.000 1.007 91 I CA -0.375 60.679 61.300 -0.410 0.000 1.142 91 I CB 1.924 39.361 38.000 -0.939 0.000 1.289 91 I HN 0.679 nan 8.210 nan 0.000 0.453 92 T N 2.573 117.076 114.554 -0.085 0.000 2.779 92 T HA 0.280 4.630 4.350 -0.000 0.000 0.296 92 T C -0.346 174.416 174.700 0.103 0.000 0.938 92 T CA -0.172 61.936 62.100 0.013 0.000 1.119 92 T CB 0.801 69.673 68.868 0.006 0.000 0.891 92 T HN 0.555 nan 8.240 nan 0.000 0.526 93 H N 1.190 120.289 119.070 0.048 0.000 2.985 93 H HA 0.532 5.087 4.556 -0.000 0.000 0.360 93 H C 0.278 175.665 175.328 0.100 0.000 1.221 93 H CA -0.540 55.572 56.048 0.107 0.000 1.121 93 H CB 1.948 31.869 29.762 0.265 0.000 1.854 93 H HN 0.933 nan 8.280 nan 0.000 0.551 94 G N -0.361 108.296 108.800 -0.237 0.000 2.572 94 G HA2 0.199 4.159 3.960 -0.000 0.000 0.261 94 G HA3 0.199 4.159 3.960 -0.000 0.000 0.261 94 G C 1.030 176.055 174.900 0.207 0.000 1.197 94 G CA 0.265 45.345 45.100 -0.033 0.000 0.870 94 G HN 0.654 nan 8.290 nan 0.000 0.548 95 T N -2.469 112.219 114.554 0.223 0.000 3.035 95 T HA -0.009 4.341 4.350 -0.000 0.000 0.259 95 T C 1.378 176.277 174.700 0.332 0.000 1.078 95 T CA 1.196 63.534 62.100 0.397 0.000 1.132 95 T CB 0.014 69.141 68.868 0.431 0.000 0.900 95 T HN 0.295 nan 8.240 nan 0.000 0.480 96 D N 2.783 123.289 120.400 0.176 0.000 2.182 96 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 96 D C 1.699 178.075 176.300 0.127 0.000 0.986 96 D CA 1.915 55.980 54.000 0.108 0.000 0.847 96 D CB -0.335 40.493 40.800 0.045 0.000 0.942 96 D HN 0.715 nan 8.370 nan 0.000 0.467 97 T N -1.852 112.813 114.554 0.184 0.000 3.380 97 T HA 0.220 4.570 4.350 -0.000 0.000 0.289 97 T C 0.982 175.821 174.700 0.232 0.000 1.012 97 T CA -0.423 61.788 62.100 0.186 0.000 0.944 97 T CB -0.219 68.739 68.868 0.150 0.000 1.172 97 T HN -0.131 nan 8.240 nan 0.000 0.502 98 L N 1.220 122.606 121.223 0.271 0.000 2.610 98 L HA 0.279 4.619 4.340 -0.000 0.000 0.232 98 L C 1.102 178.017 176.870 0.074 0.000 1.149 98 L CA 1.008 55.926 54.840 0.130 0.000 0.872 98 L CB -0.369 41.794 42.059 0.175 0.000 0.992 98 L HN 0.167 nan 8.230 nan 0.000 0.447 99 D N -0.698 119.783 120.400 0.134 0.000 2.162 99 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 99 D C 1.855 178.168 176.300 0.021 0.000 0.967 99 D CA 0.956 55.008 54.000 0.086 0.000 0.840 99 D CB 0.324 41.172 40.800 0.081 0.000 0.972 99 D HN 0.356 nan 8.370 nan 0.000 0.482 100 E N 0.265 120.477 120.200 0.020 0.000 2.022 100 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 100 E C 2.197 178.775 176.600 -0.037 0.000 0.973 100 E CA 0.702 57.122 56.400 0.034 0.000 0.816 100 E CB -0.242 29.485 29.700 0.046 0.000 0.781 100 E HN -0.077 nan 8.360 nan 0.000 0.456 101 S N 1.409 117.005 115.700 -0.175 0.000 2.378 101 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 101 S C -0.877 173.377 174.600 -0.576 0.000 1.052 101 S CA 2.085 60.078 58.200 -0.346 0.000 1.084 101 S CB -1.405 61.472 63.200 -0.538 0.000 0.950 101 S HN 0.174 nan 8.310 nan 0.000 0.440 102 P HA -0.074 nan 4.420 nan 0.000 0.217 102 P C 1.179 178.324 177.300 -0.259 0.000 1.150 102 P CA 0.863 63.365 63.100 -0.996 0.000 0.832 102 P CB -0.065 31.129 31.700 -0.844 0.000 0.787 103 Y N -0.935 119.216 120.300 -0.249 0.000 2.373 103 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 103 Y C 2.102 177.948 175.900 -0.090 0.000 1.129 103 Y CA 0.794 58.808 58.100 -0.144 0.000 1.226 103 Y CB -0.962 37.423 38.460 -0.126 0.000 1.000 103 Y HN -0.163 nan 8.280 nan 0.000 0.549 104 F N -0.259 119.551 119.950 -0.234 0.000 2.102 104 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 104 F C 1.715 177.389 175.800 -0.209 0.000 1.105 104 F CA 1.650 59.499 58.000 -0.252 0.000 1.239 104 F CB -0.427 38.490 39.000 -0.137 0.000 0.991 104 F HN 0.019 nan 8.300 nan 0.000 0.474 105 L N 0.397 121.683 121.223 0.105 0.000 2.291 105 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 105 L C 1.921 178.774 176.870 -0.028 0.000 1.120 105 L CA 1.216 56.111 54.840 0.093 0.000 0.799 105 L CB -1.263 40.963 42.059 0.278 0.000 0.925 105 L HN 0.166 nan 8.230 nan 0.000 0.446 106 N N -0.522 118.120 118.700 -0.096 0.000 2.364 106 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 106 N C 1.446 176.887 175.510 -0.115 0.000 1.022 106 N CA 1.146 54.147 53.050 -0.081 0.000 0.883 106 N CB 0.071 38.516 38.487 -0.070 0.000 0.965 106 N HN 0.335 nan 8.380 nan 0.000 0.438 107 L N -1.689 119.362 121.223 -0.286 0.000 2.609 107 L HA 0.210 4.549 4.340 -0.000 0.000 0.230 107 L C 1.580 178.341 176.870 -0.182 0.000 1.087 107 L CA 0.794 55.487 54.840 -0.245 0.000 0.874 107 L CB 0.118 41.829 42.059 -0.579 0.000 1.114 107 L HN 0.215 nan 8.230 nan 0.000 0.488 108 T N -4.215 110.197 114.554 -0.237 0.000 2.990 108 T HA 0.184 4.534 4.350 -0.000 0.000 0.249 108 T C 0.712 175.377 174.700 -0.059 0.000 1.039 108 T CA -0.091 61.899 62.100 -0.183 0.000 1.036 108 T CB -0.007 68.674 68.868 -0.312 0.000 0.994 108 T HN -0.105 nan 8.240 nan 0.000 0.489 109 V N 3.263 123.166 119.914 -0.019 0.000 2.521 109 V HA 0.223 4.343 4.120 -0.000 0.000 0.286 109 V C 0.550 176.652 176.094 0.013 0.000 1.034 109 V CA -0.139 62.172 62.300 0.018 0.000 1.045 109 V CB 0.702 32.553 31.823 0.046 0.000 0.974 109 V HN 0.326 nan 8.190 nan 0.000 0.480 110 K N 3.407 123.812 120.400 0.008 0.000 2.969 110 K HA 0.369 4.689 4.320 -0.000 0.000 0.222 110 K C -0.040 176.563 176.600 0.005 0.000 1.172 110 K CA 0.121 56.409 56.287 0.001 0.000 1.192 110 K CB 0.797 33.293 32.500 -0.007 0.000 1.111 110 K HN 0.602 nan 8.250 nan 0.000 0.457 111 S N -0.218 115.492 115.700 0.016 0.000 2.570 111 S HA 0.282 4.752 4.470 -0.000 0.000 0.270 111 S C -0.474 174.144 174.600 0.030 0.000 1.149 111 S CA -0.548 57.661 58.200 0.016 0.000 0.837 111 S CB 1.385 64.593 63.200 0.013 0.000 1.124 111 S HN 0.111 nan 8.310 nan 0.000 0.465 112 D N 1.461 121.875 120.400 0.023 0.000 2.348 112 D HA 0.154 4.794 4.640 -0.000 0.000 0.211 112 D C -0.036 176.278 176.300 0.024 0.000 0.998 112 D CA 0.524 54.544 54.000 0.033 0.000 0.873 112 D CB 0.177 40.989 40.800 0.020 0.000 0.925 112 D HN 0.434 nan 8.370 nan 0.000 0.524 113 K N 1.815 122.225 120.400 0.016 0.000 2.448 113 K HA 0.114 4.434 4.320 -0.000 0.000 0.278 113 K C -2.455 174.154 176.600 0.014 0.000 1.009 113 K CA -1.244 55.049 56.287 0.009 0.000 0.995 113 K CB 0.242 32.745 32.500 0.004 0.000 0.917 113 K HN -0.092 nan 8.250 nan 0.000 0.481 114 P HA -0.034 nan 4.420 nan 0.000 0.262 114 P C -0.938 176.371 177.300 0.014 0.000 1.199 114 P CA -0.022 63.087 63.100 0.016 0.000 0.763 114 P CB 0.498 32.209 31.700 0.019 0.000 0.790 115 V N 5.737 125.670 119.914 0.032 0.000 2.313 115 V HA 0.194 4.314 4.120 -0.000 0.000 0.278 115 V C 0.095 176.230 176.094 0.067 0.000 1.017 115 V CA -0.505 61.814 62.300 0.031 0.000 0.823 115 V CB 1.665 33.534 31.823 0.076 0.000 1.010 115 V HN 0.206 nan 8.190 nan 0.000 0.443 116 V N 5.788 125.705 119.914 0.005 0.000 2.334 116 V HA 0.453 4.573 4.120 -0.000 0.000 0.281 116 V C -0.285 175.802 176.094 -0.010 0.000 1.016 116 V CA -0.536 61.789 62.300 0.041 0.000 0.832 116 V CB 1.107 32.939 31.823 0.015 0.000 0.999 116 V HN 0.601 nan 8.190 nan 0.000 0.439 117 F N 3.815 123.739 119.950 -0.044 0.000 2.412 117 F HA 0.558 5.085 4.527 -0.000 0.000 0.348 117 F C 0.319 176.078 175.800 -0.068 0.000 1.102 117 F CA 0.125 58.087 58.000 -0.062 0.000 1.196 117 F CB 1.574 40.508 39.000 -0.111 0.000 1.144 117 F HN 0.306 nan 8.300 nan 0.000 0.541 118 V N 2.915 122.882 119.914 0.088 0.000 2.925 118 V HA 0.940 5.060 4.120 -0.000 0.000 0.311 118 V C -1.113 175.021 176.094 0.067 0.000 1.104 118 V CA -0.376 61.948 62.300 0.040 0.000 0.954 118 V CB 1.702 33.532 31.823 0.012 0.000 1.022 118 V HN 0.994 nan 8.190 nan 0.000 0.427 119 A N 4.218 127.060 122.820 0.037 0.000 2.567 119 A HA 1.081 5.401 4.320 -0.000 0.000 0.289 119 A C -0.899 176.734 177.584 0.081 0.000 1.177 119 A CA -0.254 51.828 52.037 0.075 0.000 0.694 119 A CB 1.767 20.823 19.000 0.092 0.000 1.292 119 A HN 2.282 nan 8.150 nan 0.000 0.425 120 A N -0.351 122.535 122.820 0.110 0.000 2.488 120 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 120 A C 0.057 177.721 177.584 0.133 0.000 1.044 120 A CA -0.450 51.653 52.037 0.110 0.000 0.693 120 A CB 0.963 20.011 19.000 0.080 0.000 1.272 120 A HN 0.697 nan 8.150 nan 0.000 0.402 121 M N 0.576 120.257 119.600 0.135 0.000 2.447 121 M HA 0.113 4.593 4.480 -0.000 0.000 0.264 121 M C 0.695 177.059 176.300 0.106 0.000 1.095 121 M CA 1.185 56.561 55.300 0.128 0.000 1.125 121 M CB -0.650 32.021 32.600 0.119 0.000 1.389 121 M HN 0.687 nan 8.290 nan 0.000 0.459 122 R N 0.745 121.297 120.500 0.087 0.000 2.589 122 R HA 0.402 4.742 4.340 -0.000 0.000 0.293 122 R C -2.350 173.984 176.300 0.057 0.000 0.963 122 R CA -1.753 54.387 56.100 0.067 0.000 0.905 122 R CB 1.130 31.452 30.300 0.037 0.000 1.144 122 R HN -0.044 nan 8.270 nan 0.000 0.459 123 P HA -0.012 nan 4.420 nan 0.000 0.272 123 P C -0.002 177.284 177.300 -0.025 0.000 1.230 123 P CA 0.066 63.168 63.100 0.003 0.000 0.788 123 P CB 0.824 32.444 31.700 -0.133 0.000 0.949 124 A N 2.367 125.180 122.820 -0.011 0.000 2.024 124 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 124 A C 1.879 179.442 177.584 -0.033 0.000 1.164 124 A CA 2.446 54.475 52.037 -0.013 0.000 0.643 124 A CB -1.846 17.152 19.000 -0.002 0.000 0.806 124 A HN 0.686 nan 8.150 nan 0.000 0.451 125 T N -2.589 111.927 114.554 -0.063 0.000 3.067 125 T HA 0.482 4.832 4.350 -0.000 0.000 0.261 125 T C 0.927 175.579 174.700 -0.080 0.000 1.110 125 T CA 0.477 62.532 62.100 -0.074 0.000 1.113 125 T CB -0.473 68.336 68.868 -0.100 0.000 0.917 125 T HN 0.638 nan 8.240 nan 0.000 0.499 126 A N 1.494 124.262 122.820 -0.087 0.000 2.366 126 A HA 0.556 4.876 4.320 -0.000 0.000 0.249 126 A C 0.387 177.946 177.584 -0.042 0.000 1.084 126 A CA -0.682 51.311 52.037 -0.074 0.000 0.794 126 A CB -0.253 18.704 19.000 -0.072 0.000 1.034 126 A HN 0.563 nan 8.150 nan 0.000 0.491 127 I N 1.244 121.793 120.570 -0.035 0.000 2.668 127 I HA 0.016 4.186 4.170 -0.000 0.000 0.285 127 I C 0.647 176.756 176.117 -0.014 0.000 1.168 127 I CA 0.672 61.958 61.300 -0.023 0.000 1.424 127 I CB 0.049 38.038 38.000 -0.019 0.000 1.377 127 I HN 0.766 nan 8.210 nan 0.000 0.560 128 S N 3.816 119.509 115.700 -0.012 0.000 3.706 128 S HA -0.178 4.292 4.470 -0.000 0.000 0.363 128 S C 0.417 175.017 174.600 -0.001 0.000 0.999 128 S CA 0.327 58.523 58.200 -0.007 0.000 1.143 128 S CB -1.193 62.005 63.200 -0.003 0.000 0.902 128 S HN 0.917 nan 8.310 nan 0.000 0.476 129 A N 1.477 124.295 122.820 -0.003 0.000 2.548 129 A HA 0.332 4.652 4.320 -0.000 0.000 0.247 129 A C 1.335 178.928 177.584 0.015 0.000 1.067 129 A CA 0.329 52.368 52.037 0.005 0.000 0.757 129 A CB 0.236 19.235 19.000 -0.002 0.000 0.996 129 A HN 0.589 nan 8.150 nan 0.000 0.504 130 D N 3.179 123.595 120.400 0.028 0.000 2.317 130 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 130 D C 1.527 177.852 176.300 0.041 0.000 0.966 130 D CA 1.080 55.101 54.000 0.036 0.000 0.876 130 D CB -0.776 40.055 40.800 0.051 0.000 0.927 130 D HN 0.550 nan 8.370 nan 0.000 0.519 131 G N 2.189 111.013 108.800 0.041 0.000 2.553 131 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 131 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 131 G C -0.528 174.397 174.900 0.043 0.000 1.195 131 G CA 1.110 46.235 45.100 0.042 0.000 0.779 131 G HN 0.347 nan 8.290 nan 0.000 0.577 132 P HA -0.128 nan 4.420 nan 0.000 0.215 132 P C 1.992 179.331 177.300 0.066 0.000 1.157 132 P CA 1.481 64.606 63.100 0.042 0.000 0.874 132 P CB -0.109 31.601 31.700 0.017 0.000 0.790 133 M N -0.805 118.823 119.600 0.048 0.000 2.200 133 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 133 M C 1.428 177.790 176.300 0.104 0.000 1.066 133 M CA 1.718 57.056 55.300 0.065 0.000 1.127 133 M CB -1.230 31.383 32.600 0.023 0.000 1.379 133 M HN -0.228 nan 8.290 nan 0.000 0.420 134 N N 0.234 118.976 118.700 0.070 0.000 2.120 134 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 134 N C 1.620 177.164 175.510 0.058 0.000 1.024 134 N CA 1.383 54.467 53.050 0.057 0.000 0.852 134 N CB -0.711 37.803 38.487 0.045 0.000 1.003 134 N HN 0.342 nan 8.380 nan 0.000 0.424 135 L N -0.023 121.240 121.223 0.065 0.000 2.056 135 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 135 L C 2.098 179.003 176.870 0.059 0.000 1.078 135 L CA 1.457 56.327 54.840 0.050 0.000 0.749 135 L CB -0.938 41.150 42.059 0.049 0.000 0.901 135 L HN 0.179 nan 8.230 nan 0.000 0.433 136 Y N -0.009 120.286 120.300 -0.008 0.000 2.181 136 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 136 Y C 2.265 178.158 175.900 -0.012 0.000 1.146 136 Y CA 1.965 60.059 58.100 -0.010 0.000 1.164 136 Y CB -0.670 37.785 38.460 -0.009 0.000 0.982 136 Y HN 0.210 nan 8.280 nan 0.000 0.515 137 G N -0.404 108.459 108.800 0.105 0.000 2.408 137 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 137 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 137 G C 1.783 176.650 174.900 -0.055 0.000 1.150 137 G CA 0.852 45.964 45.100 0.021 0.000 0.776 137 G HN 0.593 nan 8.290 nan 0.000 0.542 138 A N 0.172 122.969 122.820 -0.037 0.000 1.877 138 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 138 A C 2.586 180.127 177.584 -0.072 0.000 1.186 138 A CA 1.800 53.813 52.037 -0.039 0.000 0.620 138 A CB -0.623 18.363 19.000 -0.024 0.000 0.822 138 A HN 0.247 nan 8.150 nan 0.000 0.443 139 V N 0.293 120.139 119.914 -0.113 0.000 2.427 139 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 139 V C 2.516 178.506 176.094 -0.173 0.000 1.051 139 V CA 2.266 64.483 62.300 -0.137 0.000 1.048 139 V CB -0.630 31.101 31.823 -0.153 0.000 0.666 139 V HN 0.671 nan 8.190 nan 0.000 0.456 140 K N 0.024 120.268 120.400 -0.260 0.000 2.057 140 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 140 K C 2.077 178.608 176.600 -0.116 0.000 1.049 140 K CA 1.594 57.735 56.287 -0.244 0.000 0.931 140 K CB -0.139 32.172 32.500 -0.313 0.000 0.714 140 K HN 0.334 nan 8.250 nan 0.000 0.440 141 V N 1.196 121.064 119.914 -0.078 0.000 2.307 141 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 141 V C 2.416 178.519 176.094 0.016 0.000 1.045 141 V CA 1.951 64.248 62.300 -0.005 0.000 1.024 141 V CB -0.577 31.257 31.823 0.019 0.000 0.651 141 V HN 0.486 nan 8.190 nan 0.000 0.449 142 A N -0.180 122.630 122.820 -0.016 0.000 1.972 142 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 142 A C 2.273 179.845 177.584 -0.020 0.000 1.169 142 A CA 1.863 53.891 52.037 -0.015 0.000 0.635 142 A CB -0.541 18.439 19.000 -0.034 0.000 0.810 142 A HN 0.574 nan 8.150 nan 0.000 0.446 143 A N -0.853 121.944 122.820 -0.039 0.000 2.123 143 A HA 0.110 4.430 4.320 -0.000 0.000 0.214 143 A C 0.830 178.401 177.584 -0.022 0.000 1.152 143 A CA 0.554 52.568 52.037 -0.038 0.000 0.728 143 A CB -0.208 18.755 19.000 -0.062 0.000 0.814 143 A HN 0.394 nan 8.150 nan 0.000 0.464 144 D N 0.218 120.615 120.400 -0.006 0.000 2.348 144 D HA 0.183 4.823 4.640 -0.000 0.000 0.253 144 D C 0.808 177.125 176.300 0.028 0.000 1.161 144 D CA 0.079 54.089 54.000 0.017 0.000 0.876 144 D CB 0.905 41.734 40.800 0.048 0.000 1.160 144 D HN 0.207 nan 8.370 nan 0.000 0.459 145 K N 2.586 122.996 120.400 0.016 0.000 2.211 145 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 145 K C 1.288 177.894 176.600 0.010 0.000 1.050 145 K CA 0.514 56.807 56.287 0.009 0.000 0.945 145 K CB 0.105 32.607 32.500 0.003 0.000 0.732 145 K HN 0.261 nan 8.250 nan 0.000 0.451 146 N N 0.523 119.242 118.700 0.032 0.000 2.512 146 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 146 N C 0.873 176.351 175.510 -0.054 0.000 1.073 146 N CA 0.695 53.757 53.050 0.021 0.000 0.911 146 N CB 0.133 38.674 38.487 0.091 0.000 0.964 146 N HN -0.058 nan 8.380 nan 0.000 0.447 147 S N -0.282 115.428 115.700 0.018 0.000 2.527 147 S HA 0.136 4.606 4.470 -0.000 0.000 0.222 147 S C 0.539 175.087 174.600 -0.087 0.000 0.985 147 S CA -0.030 58.150 58.200 -0.035 0.000 0.921 147 S CB 0.163 63.444 63.200 0.135 0.000 0.772 147 S HN 0.302 nan 8.310 nan 0.000 0.529 148 R N 0.806 121.272 120.500 -0.056 0.000 2.590 148 R HA 0.332 4.672 4.340 -0.000 0.000 0.274 148 R C 1.229 177.504 176.300 -0.041 0.000 1.061 148 R CA 0.661 56.741 56.100 -0.034 0.000 1.081 148 R CB -0.001 30.289 30.300 -0.017 0.000 0.984 148 R HN 0.278 nan 8.270 nan 0.000 0.448 149 G N 2.014 110.819 108.800 0.008 0.000 2.221 149 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 149 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 149 G C 0.490 175.440 174.900 0.084 0.000 1.041 149 G CA 0.398 45.542 45.100 0.074 0.000 0.807 149 G HN 0.685 nan 8.290 nan 0.000 0.502 150 R N -0.421 120.048 120.500 -0.051 0.000 2.476 150 R HA 0.466 4.806 4.340 -0.000 0.000 0.276 150 R C 1.400 177.429 176.300 -0.451 0.000 0.941 150 R CA 0.386 56.368 56.100 -0.196 0.000 1.088 150 R CB 0.720 30.884 30.300 -0.228 0.000 1.216 150 R HN 1.499 nan 8.270 nan 0.000 0.533 151 G N 0.833 109.331 108.800 -0.503 0.000 2.728 151 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.294 151 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.294 151 G C -0.451 174.360 174.900 -0.147 0.000 1.342 151 G CA -0.815 43.983 45.100 -0.504 0.000 0.866 151 G HN -0.011 nan 8.290 nan 0.000 0.534 152 V N 0.943 120.821 119.914 -0.061 0.000 2.572 152 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 152 V C 1.115 177.233 176.094 0.039 0.000 1.039 152 V CA 0.308 62.630 62.300 0.038 0.000 1.055 152 V CB 0.612 32.487 31.823 0.085 0.000 0.969 152 V HN 0.631 nan 8.190 nan 0.000 0.482 153 L N 5.518 126.796 121.223 0.091 0.000 2.334 153 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 153 L C -0.561 176.379 176.870 0.116 0.000 1.020 153 L CA -0.814 54.084 54.840 0.097 0.000 0.812 153 L CB 1.898 44.023 42.059 0.111 0.000 1.264 153 L HN 0.295 nan 8.230 nan 0.000 0.439 154 V N 2.869 122.830 119.914 0.079 0.000 2.443 154 V HA 0.353 4.473 4.120 -0.000 0.000 0.293 154 V C -0.338 175.758 176.094 0.005 0.000 1.021 154 V CA -0.560 61.755 62.300 0.025 0.000 0.848 154 V CB 2.025 33.809 31.823 -0.066 0.000 0.998 154 V HN 0.426 nan 8.190 nan 0.000 0.424 155 V N 7.203 127.112 119.914 -0.010 0.000 2.334 155 V HA 0.631 4.751 4.120 -0.000 0.000 0.281 155 V C -0.509 175.563 176.094 -0.038 0.000 1.016 155 V CA -0.277 62.012 62.300 -0.018 0.000 0.832 155 V CB 1.336 33.157 31.823 -0.003 0.000 0.999 155 V HN 0.662 nan 8.190 nan 0.000 0.439 156 L N 3.550 124.752 121.223 -0.035 0.000 2.466 156 L HA 0.563 4.903 4.340 -0.000 0.000 0.258 156 L C 0.239 177.116 176.870 0.013 0.000 0.973 156 L CA -0.537 54.306 54.840 0.006 0.000 0.826 156 L CB 1.872 43.953 42.059 0.036 0.000 1.372 156 L HN 0.564 nan 8.230 nan 0.000 0.409 157 N N 1.990 120.706 118.700 0.027 0.000 2.727 157 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 157 N C -0.329 175.152 175.510 -0.047 0.000 1.048 157 N CA 1.188 54.244 53.050 0.010 0.000 0.714 157 N CB -0.832 37.680 38.487 0.041 0.000 0.959 157 N HN 0.802 nan 8.380 nan 0.000 0.544 158 D N -2.818 117.555 120.400 -0.044 0.000 3.076 158 D HA -0.227 4.413 4.640 -0.000 0.000 0.218 158 D C -0.490 175.722 176.300 -0.147 0.000 1.156 158 D CA 1.059 55.020 54.000 -0.065 0.000 0.921 158 D CB -0.549 40.223 40.800 -0.047 0.000 1.113 158 D HN 0.511 nan 8.370 nan 0.000 0.418 159 R N 0.079 120.453 120.500 -0.209 0.000 2.711 159 R HA 0.686 5.026 4.340 -0.000 0.000 0.284 159 R C 0.410 176.603 176.300 -0.178 0.000 0.968 159 R CA -0.741 55.126 56.100 -0.389 0.000 0.924 159 R CB 1.121 30.903 30.300 -0.864 0.000 1.162 159 R HN 0.059 nan 8.270 nan 0.000 0.465 160 I N 1.380 121.894 120.570 -0.094 0.000 2.405 160 I HA 0.343 4.513 4.170 -0.000 0.000 0.280 160 I C 0.652 176.904 176.117 0.224 0.000 1.027 160 I CA -0.553 60.783 61.300 0.061 0.000 1.161 160 I CB 1.821 39.851 38.000 0.050 0.000 1.300 160 I HN 0.541 nan 8.210 nan 0.000 0.463 161 G N 3.085 112.036 108.800 0.252 0.000 2.410 161 G HA2 0.408 4.368 3.960 -0.000 0.000 0.330 161 G HA3 0.408 4.368 3.960 -0.000 0.000 0.330 161 G C -0.535 174.484 174.900 0.199 0.000 1.142 161 G CA -0.380 44.919 45.100 0.332 0.000 0.902 161 G HN 0.451 nan 8.290 nan 0.000 0.491 162 S N 0.050 115.865 115.700 0.192 0.000 2.565 162 S HA 0.402 4.872 4.470 -0.000 0.000 0.276 162 S C 1.659 176.267 174.600 0.012 0.000 1.326 162 S CA 0.154 58.398 58.200 0.073 0.000 1.045 162 S CB 1.012 64.237 63.200 0.041 0.000 0.918 162 S HN 1.052 nan 8.310 nan 0.000 0.505 163 A N 4.576 127.378 122.820 -0.030 0.000 2.070 163 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 163 A C 2.049 179.609 177.584 -0.040 0.000 1.159 163 A CA 1.636 53.660 52.037 -0.022 0.000 0.656 163 A CB -0.499 18.498 19.000 -0.004 0.000 0.800 163 A HN 0.836 nan 8.150 nan 0.000 0.453 164 R N -1.310 119.077 120.500 -0.187 0.000 2.115 164 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 164 R C 0.946 176.932 176.300 -0.524 0.000 1.100 164 R CA 1.726 57.545 56.100 -0.469 0.000 0.980 164 R CB -0.474 29.409 30.300 -0.696 0.000 0.875 164 R HN 0.464 nan 8.270 nan 0.000 0.445 165 F N -1.232 118.689 119.950 -0.049 0.000 2.592 165 F HA 0.359 4.886 4.527 -0.000 0.000 0.280 165 F C 0.672 176.457 175.800 -0.024 0.000 1.083 165 F CA -1.026 56.944 58.000 -0.050 0.000 1.365 165 F CB -0.462 38.517 39.000 -0.035 0.000 1.100 165 F HN -0.169 nan 8.300 nan 0.000 0.633 166 I N 1.404 122.092 120.570 0.196 0.000 2.710 166 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 166 I C 0.432 176.678 176.117 0.215 0.000 1.181 166 I CA 0.171 61.596 61.300 0.209 0.000 1.430 166 I CB 0.228 38.375 38.000 0.244 0.000 1.367 166 I HN 0.211 nan 8.210 nan 0.000 0.577 167 S N 5.853 121.702 115.700 0.248 0.000 2.570 167 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 167 S C -0.715 173.882 174.600 -0.005 0.000 1.149 167 S CA -1.177 57.136 58.200 0.188 0.000 0.837 167 S CB 1.088 64.327 63.200 0.065 0.000 1.124 167 S HN 0.591 nan 8.310 nan 0.000 0.465 168 K N 1.505 121.747 120.400 -0.262 0.000 2.278 168 K HA 0.217 4.537 4.320 -0.000 0.000 0.289 168 K C 1.199 177.615 176.600 -0.307 0.000 1.080 168 K CA 0.427 56.291 56.287 -0.706 0.000 0.934 168 K CB -0.011 32.132 32.500 -0.594 0.000 1.093 168 K HN 0.816 nan 8.250 nan 0.000 0.459 169 T N 0.523 114.925 114.554 -0.253 0.000 3.057 169 T HA 0.026 4.376 4.350 -0.000 0.000 0.254 169 T C 0.587 175.222 174.700 -0.108 0.000 1.094 169 T CA -0.042 61.984 62.100 -0.124 0.000 1.088 169 T CB 0.067 68.892 68.868 -0.072 0.000 0.934 169 T HN 0.407 nan 8.240 nan 0.000 0.497 170 N N -0.152 118.463 118.700 -0.141 0.000 2.238 170 N HA 0.566 5.306 4.740 -0.000 0.000 0.302 170 N C 0.881 176.327 175.510 -0.106 0.000 1.072 170 N CA 0.077 53.070 53.050 -0.096 0.000 0.792 170 N CB 2.195 40.642 38.487 -0.067 0.000 1.425 170 N HN 0.094 nan 8.380 nan 0.000 0.478 171 A N 1.699 124.477 122.820 -0.070 0.000 1.969 171 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 171 A C 1.131 178.691 177.584 -0.040 0.000 1.169 171 A CA 1.513 53.515 52.037 -0.058 0.000 0.635 171 A CB 0.016 18.989 19.000 -0.044 0.000 0.810 171 A HN 0.599 nan 8.150 nan 0.000 0.445 172 S N -1.412 114.271 115.700 -0.028 0.000 2.893 172 S HA 0.133 4.602 4.470 -0.000 0.000 0.258 172 S C 0.363 174.968 174.600 0.008 0.000 1.034 172 S CA 0.199 58.397 58.200 -0.003 0.000 1.167 172 S CB 0.370 63.572 63.200 0.003 0.000 1.137 172 S HN 0.751 nan 8.310 nan 0.000 0.650 173 T N -0.238 114.314 114.554 -0.003 0.000 2.934 173 T HA 0.603 4.953 4.350 -0.000 0.000 0.283 173 T C 1.227 175.947 174.700 0.033 0.000 1.005 173 T CA -0.776 61.331 62.100 0.013 0.000 1.041 173 T CB 0.802 69.673 68.868 0.006 0.000 1.042 173 T HN 0.016 nan 8.240 nan 0.000 0.505 174 L N 0.691 121.943 121.223 0.048 0.000 2.141 174 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 174 L C 1.977 178.906 176.870 0.098 0.000 1.094 174 L CA 1.296 56.181 54.840 0.075 0.000 0.763 174 L CB -0.417 41.677 42.059 0.058 0.000 0.908 174 L HN 0.818 nan 8.230 nan 0.000 0.437 175 D N -1.914 118.530 120.400 0.075 0.000 2.370 175 D HA -0.090 4.550 4.640 -0.000 0.000 0.230 175 D C 1.641 177.997 176.300 0.093 0.000 1.143 175 D CA 0.312 54.369 54.000 0.095 0.000 0.834 175 D CB 0.015 40.859 40.800 0.074 0.000 0.944 175 D HN 0.011 nan 8.370 nan 0.000 0.504 176 T N -0.325 114.252 114.554 0.037 0.000 2.759 176 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 176 T C 0.335 174.933 174.700 -0.170 0.000 1.042 176 T CA 0.614 62.647 62.100 -0.111 0.000 1.140 176 T CB -0.541 68.175 68.868 -0.253 0.000 0.864 176 T HN 0.110 nan 8.240 nan 0.000 0.455 177 F N 2.888 122.904 119.950 0.110 0.000 2.468 177 F HA 0.391 4.918 4.527 -0.000 0.000 0.356 177 F C 0.714 176.654 175.800 0.232 0.000 1.167 177 F CA -0.141 57.947 58.000 0.145 0.000 1.135 177 F CB 0.249 39.337 39.000 0.145 0.000 1.197 177 F HN -0.018 nan 8.300 nan 0.000 0.569 178 K N 1.903 122.440 120.400 0.228 0.000 2.444 178 K HA 0.896 5.216 4.320 -0.000 0.000 0.252 178 K C -1.067 175.526 176.600 -0.013 0.000 0.993 178 K CA -1.373 54.976 56.287 0.104 0.000 0.847 178 K CB 2.367 34.897 32.500 0.049 0.000 1.340 178 K HN 0.343 nan 8.250 nan 0.000 0.446 179 A N 2.042 124.752 122.820 -0.184 0.000 2.984 179 A HA 0.353 4.673 4.320 -0.000 0.000 0.320 179 A C -2.376 175.088 177.584 -0.201 0.000 1.142 179 A CA -1.282 50.668 52.037 -0.144 0.000 0.772 179 A CB 0.431 19.364 19.000 -0.112 0.000 1.195 179 A HN 0.403 nan 8.150 nan 0.000 0.459 180 P HA -0.221 nan 4.420 nan 0.000 0.217 180 P C 1.123 178.342 177.300 -0.135 0.000 1.158 180 P CA 1.547 64.578 63.100 -0.116 0.000 0.887 180 P CB 0.405 32.061 31.700 -0.074 0.000 0.792 181 E N -1.139 118.968 120.200 -0.154 0.000 2.385 181 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 181 E C 1.175 177.620 176.600 -0.258 0.000 1.013 181 E CA 0.798 57.094 56.400 -0.173 0.000 0.866 181 E CB 0.055 29.663 29.700 -0.153 0.000 0.832 181 E HN 0.406 nan 8.360 nan 0.000 0.500 182 E N -0.662 119.333 120.200 -0.342 0.000 2.541 182 E HA 0.251 4.601 4.350 -0.000 0.000 0.219 182 E C 0.855 177.284 176.600 -0.285 0.000 0.922 182 E CA 0.451 56.576 56.400 -0.458 0.000 1.095 182 E CB 0.950 30.017 29.700 -1.055 0.000 1.112 182 E HN 0.181 nan 8.360 nan 0.000 0.516 183 G N 0.506 109.130 108.800 -0.293 0.000 2.552 183 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 183 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 183 G C -0.668 173.980 174.900 -0.420 0.000 1.234 183 G CA 0.009 44.897 45.100 -0.354 0.000 0.944 183 G HN 0.168 nan 8.290 nan 0.000 0.568 184 Y N -0.738 119.606 120.300 0.074 0.000 2.509 184 Y HA 0.629 5.179 4.550 -0.000 0.000 0.341 184 Y C 1.584 177.563 175.900 0.133 0.000 1.038 184 Y CA -0.968 57.198 58.100 0.109 0.000 1.089 184 Y CB 1.596 40.109 38.460 0.088 0.000 1.241 184 Y HN 0.367 nan 8.280 nan 0.000 0.468 185 L N 1.179 122.607 121.223 0.342 0.000 2.156 185 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 185 L C 0.969 178.066 176.870 0.378 0.000 1.095 185 L CA 1.040 56.075 54.840 0.325 0.000 0.770 185 L CB -0.285 41.967 42.059 0.321 0.000 0.914 185 L HN 0.833 nan 8.230 nan 0.000 0.439 186 G N -1.009 107.951 108.800 0.267 0.000 2.608 186 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 186 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 186 G C -1.705 173.178 174.900 -0.029 0.000 1.425 186 G CA -0.061 45.068 45.100 0.049 0.000 0.787 186 G HN -0.153 nan 8.290 nan 0.000 0.484 187 V N -2.328 117.548 119.914 -0.064 0.000 2.962 187 V HA 0.819 4.939 4.120 -0.000 0.000 0.313 187 V C -0.630 175.455 176.094 -0.014 0.000 1.099 187 V CA -1.206 61.056 62.300 -0.064 0.000 0.971 187 V CB 1.929 33.725 31.823 -0.046 0.000 1.028 187 V HN 0.748 nan 8.190 nan 0.000 0.430 188 I N 4.302 124.861 120.570 -0.018 0.000 2.371 188 I HA 0.507 4.677 4.170 -0.000 0.000 0.282 188 I C -1.030 175.130 176.117 0.073 0.000 1.031 188 I CA -0.249 61.069 61.300 0.030 0.000 1.180 188 I CB 1.212 39.212 38.000 -0.001 0.000 1.336 188 I HN 0.385 nan 8.210 nan 0.000 0.467 189 I N 4.590 125.264 120.570 0.173 0.000 2.466 189 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 189 I C 0.983 177.208 176.117 0.179 0.000 1.026 189 I CA -0.564 60.815 61.300 0.131 0.000 1.078 189 I CB 1.315 39.337 38.000 0.037 0.000 1.249 189 I HN 0.806 nan 8.210 nan 0.000 0.429 190 G N 5.084 113.942 108.800 0.096 0.000 2.323 190 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 190 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 190 G C 0.518 175.466 174.900 0.082 0.000 1.040 190 G CA 0.796 45.944 45.100 0.081 0.000 0.942 190 G HN 0.916 nan 8.290 nan 0.000 0.506 191 D N -1.770 118.680 120.400 0.083 0.000 2.837 191 D HA -0.164 4.476 4.640 -0.000 0.000 0.230 191 D C 0.423 176.755 176.300 0.053 0.000 1.152 191 D CA 2.127 56.187 54.000 0.100 0.000 0.736 191 D CB -0.803 40.053 40.800 0.093 0.000 1.084 191 D HN 0.897 nan 8.370 nan 0.000 0.429 192 K N -0.070 120.347 120.400 0.028 0.000 2.468 192 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 192 K C -0.192 176.289 176.600 -0.199 0.000 0.932 192 K CA -0.894 55.320 56.287 -0.122 0.000 0.794 192 K CB 1.705 34.077 32.500 -0.213 0.000 1.241 192 K HN 0.016 nan 8.250 nan 0.000 0.428 193 I N 2.927 123.318 120.570 -0.299 0.000 2.342 193 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 193 I C -0.880 174.968 176.117 -0.448 0.000 1.010 193 I CA -0.541 60.579 61.300 -0.301 0.000 1.308 193 I CB 0.434 38.272 38.000 -0.270 0.000 1.400 193 I HN 0.456 nan 8.210 nan 0.000 0.488 194 Y N 5.940 126.115 120.300 -0.208 0.000 2.555 194 Y HA 0.365 4.915 4.550 -0.000 0.000 0.326 194 Y C -0.517 175.294 175.900 -0.148 0.000 0.984 194 Y CA -0.633 57.397 58.100 -0.115 0.000 1.298 194 Y CB 0.549 38.976 38.460 -0.055 0.000 1.094 194 Y HN 0.378 nan 8.280 nan 0.000 0.500 195 Y N 2.456 122.833 120.300 0.129 0.000 2.319 195 Y HA 0.114 4.664 4.550 -0.000 0.000 0.328 195 Y C 1.207 177.177 175.900 0.116 0.000 1.133 195 Y CA 0.417 58.581 58.100 0.107 0.000 1.265 195 Y CB 1.088 39.587 38.460 0.066 0.000 1.218 195 Y HN 0.639 nan 8.280 nan 0.000 0.508 196 Q N 0.793 120.768 119.800 0.291 0.000 2.471 196 Q HA 0.108 4.448 4.340 -0.000 0.000 0.259 196 Q C -0.069 176.028 176.000 0.162 0.000 0.850 196 Q CA 0.425 56.344 55.803 0.192 0.000 0.981 196 Q CB 1.123 29.953 28.738 0.153 0.000 1.180 196 Q HN 0.756 nan 8.270 nan 0.000 0.571 197 T N -1.079 113.584 114.554 0.183 0.000 2.916 197 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 197 T C -0.685 174.097 174.700 0.137 0.000 1.055 197 T CA -0.915 61.269 62.100 0.140 0.000 1.009 197 T CB 2.557 71.499 68.868 0.123 0.000 1.118 197 T HN -0.062 nan 8.240 nan 0.000 0.497 198 R N 0.514 121.078 120.500 0.105 0.000 2.740 198 R HA 0.546 4.886 4.340 -0.000 0.000 0.282 198 R C -0.951 175.423 176.300 0.122 0.000 0.969 198 R CA -1.113 55.036 56.100 0.082 0.000 0.918 198 R CB 1.824 32.154 30.300 0.051 0.000 1.175 198 R HN 0.586 nan 8.270 nan 0.000 0.464 199 L N 2.414 123.700 121.223 0.106 0.000 2.477 199 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 199 L C 0.026 176.992 176.870 0.160 0.000 1.157 199 L CA 0.646 55.571 54.840 0.141 0.000 0.889 199 L CB 0.247 42.299 42.059 -0.011 0.000 1.158 199 L HN 0.511 nan 8.230 nan 0.000 0.473 200 D N 4.545 125.057 120.400 0.187 0.000 3.168 200 D HA 0.211 4.851 4.640 -0.000 0.000 0.255 200 D C -0.642 175.731 176.300 0.121 0.000 1.314 200 D CA 0.065 54.148 54.000 0.137 0.000 0.900 200 D CB -0.023 40.850 40.800 0.122 0.000 1.072 200 D HN 0.340 nan 8.370 nan 0.000 0.487 201 K N -0.525 119.939 120.400 0.108 0.000 2.480 201 K HA 0.368 4.688 4.320 -0.000 0.000 0.258 201 K C -0.741 175.853 176.600 -0.010 0.000 0.990 201 K CA -1.017 55.295 56.287 0.042 0.000 0.857 201 K CB 1.927 34.453 32.500 0.044 0.000 1.384 201 K HN -0.205 nan 8.250 nan 0.000 0.446 202 V N 2.905 122.692 119.914 -0.212 0.000 2.521 202 V HA 0.135 4.254 4.120 -0.000 0.000 0.286 202 V C -0.031 175.972 176.094 -0.151 0.000 1.034 202 V CA 0.093 62.170 62.300 -0.371 0.000 1.045 202 V CB -0.399 30.926 31.823 -0.831 0.000 0.974 202 V HN 0.910 nan 8.190 nan 0.000 0.480 203 H N 0.758 119.789 119.070 -0.065 0.000 2.990 203 H HA 0.649 5.205 4.556 -0.000 0.000 0.343 203 H C 0.617 175.954 175.328 0.014 0.000 1.270 203 H CA -0.150 55.906 56.048 0.012 0.000 1.118 203 H CB 0.962 30.718 29.762 -0.011 0.000 1.861 203 H HN 0.700 nan 8.280 nan 0.000 0.544 204 T N -2.077 112.598 114.554 0.201 0.000 13.082 204 T HA -0.413 3.937 4.350 -0.000 0.000 0.408 204 T C 1.632 176.348 174.700 0.027 0.000 1.453 204 T CA 2.918 65.091 62.100 0.122 0.000 2.302 204 T CB -2.403 66.584 68.868 0.198 0.000 2.735 204 T HN 0.819 nan 8.240 nan 0.000 0.568 205 T N 2.320 116.872 114.554 -0.004 0.000 2.665 205 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 205 T C 2.085 176.747 174.700 -0.063 0.000 1.035 205 T CA 1.965 64.043 62.100 -0.037 0.000 1.151 205 T CB -0.402 68.442 68.868 -0.041 0.000 0.862 205 T HN 0.632 nan 8.240 nan 0.000 0.438 206 R N 1.038 121.468 120.500 -0.117 0.000 2.313 206 R HA 0.232 4.572 4.340 -0.000 0.000 0.199 206 R C 1.156 177.429 176.300 -0.046 0.000 0.958 206 R CA -0.095 55.939 56.100 -0.110 0.000 1.047 206 R CB 0.038 30.231 30.300 -0.178 0.000 0.955 206 R HN 0.150 nan 8.270 nan 0.000 0.481 207 S N 0.729 116.441 115.700 0.020 0.000 2.564 207 S HA 0.084 4.554 4.470 -0.000 0.000 0.278 207 S C 1.317 175.888 174.600 -0.048 0.000 1.333 207 S CA -0.631 57.666 58.200 0.162 0.000 1.048 207 S CB 1.344 64.678 63.200 0.224 0.000 0.900 207 S HN 0.159 nan 8.310 nan 0.000 0.505 208 V N 2.621 122.369 119.914 -0.275 0.000 3.649 208 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 208 V C -0.046 175.692 176.094 -0.592 0.000 1.281 208 V CA 0.083 62.114 62.300 -0.448 0.000 1.143 208 V CB -1.043 30.487 31.823 -0.488 0.000 0.892 208 V HN 0.668 nan 8.190 nan 0.000 0.441 209 F N 2.380 122.151 119.950 -0.299 0.000 2.423 209 F HA 0.568 5.095 4.527 -0.000 0.000 0.356 209 F C 0.313 175.963 175.800 -0.249 0.000 1.170 209 F CA -0.824 56.970 58.000 -0.343 0.000 1.163 209 F CB 0.003 38.700 39.000 -0.505 0.000 1.318 209 F HN 0.042 nan 8.300 nan 0.000 0.569 210 D N 2.499 122.864 120.400 -0.058 0.000 2.280 210 D HA 0.309 4.949 4.640 -0.000 0.000 0.236 210 D C 0.366 176.647 176.300 -0.032 0.000 1.082 210 D CA -0.353 53.618 54.000 -0.049 0.000 0.834 210 D CB 1.781 42.552 40.800 -0.048 0.000 1.100 210 D HN 0.287 nan 8.370 nan 0.000 0.486 211 V N 1.225 121.123 119.914 -0.027 0.000 3.214 211 V HA 0.178 4.298 4.120 -0.000 0.000 0.330 211 V C 1.412 177.524 176.094 0.029 0.000 1.403 211 V CA -0.101 62.204 62.300 0.008 0.000 1.143 211 V CB -0.125 31.719 31.823 0.035 0.000 1.098 211 V HN 0.437 nan 8.190 nan 0.000 0.463 212 T N 1.716 116.279 114.554 0.015 0.000 2.788 212 T HA -0.090 4.259 4.350 -0.000 0.000 0.268 212 T C 1.259 175.970 174.700 0.019 0.000 1.044 212 T CA 2.107 64.217 62.100 0.017 0.000 1.139 212 T CB -0.312 68.560 68.868 0.007 0.000 0.867 212 T HN 0.583 nan 8.240 nan 0.000 0.454 213 N N 1.219 119.928 118.700 0.015 0.000 2.321 213 N HA 0.233 4.973 4.740 -0.000 0.000 0.242 213 N C -0.984 174.538 175.510 0.021 0.000 1.141 213 N CA 0.007 53.066 53.050 0.015 0.000 0.864 213 N CB 0.909 39.402 38.487 0.009 0.000 1.100 213 N HN 0.195 nan 8.380 nan 0.000 0.510 214 V N 0.957 120.889 119.914 0.029 0.000 2.370 214 V HA 0.212 4.332 4.120 -0.000 0.000 0.283 214 V C 0.513 176.632 176.094 0.041 0.000 1.023 214 V CA -0.515 61.807 62.300 0.037 0.000 0.857 214 V CB 2.147 33.999 31.823 0.048 0.000 0.985 214 V HN 0.009 nan 8.190 nan 0.000 0.443 215 D N 2.619 123.039 120.400 0.034 0.000 2.277 215 D HA 0.105 4.745 4.640 -0.000 0.000 0.209 215 D C 0.712 177.032 176.300 0.032 0.000 0.970 215 D CA 0.881 54.899 54.000 0.030 0.000 0.874 215 D CB 0.620 41.434 40.800 0.024 0.000 0.982 215 D HN 0.475 nan 8.370 nan 0.000 0.504 216 K N 0.505 120.927 120.400 0.036 0.000 2.553 216 K HA 0.327 4.647 4.320 -0.000 0.000 0.250 216 K C -1.215 175.412 176.600 0.045 0.000 0.953 216 K CA -0.484 55.825 56.287 0.036 0.000 0.800 216 K CB 1.546 34.063 32.500 0.029 0.000 1.243 216 K HN -0.153 nan 8.250 nan 0.000 0.435 217 L N 4.622 125.877 121.223 0.053 0.000 2.417 217 L HA 0.377 4.717 4.340 -0.000 0.000 0.268 217 L C -1.913 174.988 176.870 0.051 0.000 1.158 217 L CA -1.977 52.901 54.840 0.064 0.000 0.819 217 L CB 0.527 42.643 42.059 0.095 0.000 1.112 217 L HN 0.541 nan 8.230 nan 0.000 0.458 218 P HA 0.087 nan 4.420 nan 0.000 0.269 218 P C -0.894 176.436 177.300 0.050 0.000 1.209 218 P CA -0.316 62.814 63.100 0.049 0.000 0.776 218 P CB 0.629 32.360 31.700 0.051 0.000 0.876 219 A N 2.783 125.632 122.820 0.049 0.000 2.409 219 A HA 0.448 4.768 4.320 -0.000 0.000 0.267 219 A C -0.347 177.269 177.584 0.052 0.000 1.127 219 A CA -0.105 51.960 52.037 0.046 0.000 0.795 219 A CB -0.087 18.941 19.000 0.046 0.000 1.061 219 A HN 0.373 nan 8.150 nan 0.000 0.502 220 V N 4.107 124.051 119.914 0.050 0.000 2.525 220 V HA 0.317 4.437 4.120 -0.000 0.000 0.299 220 V C -0.931 175.192 176.094 0.049 0.000 1.034 220 V CA -0.856 61.480 62.300 0.059 0.000 0.863 220 V CB 1.838 33.704 31.823 0.072 0.000 0.999 220 V HN 0.919 nan 8.190 nan 0.000 0.423 221 D N 3.502 123.930 120.400 0.047 0.000 2.277 221 D HA 0.639 5.279 4.640 -0.000 0.000 0.250 221 D C -0.409 175.917 176.300 0.043 0.000 1.032 221 D CA -0.170 53.848 54.000 0.031 0.000 0.947 221 D CB 2.307 43.113 40.800 0.010 0.000 1.159 221 D HN 0.359 nan 8.370 nan 0.000 0.460 222 I N 1.719 122.311 120.570 0.037 0.000 2.410 222 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 222 I C -0.330 175.819 176.117 0.052 0.000 1.009 222 I CA -0.563 60.772 61.300 0.058 0.000 1.111 222 I CB 1.293 39.334 38.000 0.068 0.000 1.262 222 I HN 0.056 nan 8.210 nan 0.000 0.443 223 I N 6.058 126.662 120.570 0.057 0.000 2.354 223 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 223 I C -0.563 175.666 176.117 0.187 0.000 0.989 223 I CA -0.803 60.522 61.300 0.041 0.000 1.188 223 I CB 1.407 39.255 38.000 -0.254 0.000 1.342 223 I HN 0.434 nan 8.210 nan 0.000 0.457 224 Y N 4.436 124.798 120.300 0.103 0.000 2.336 224 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 224 Y C 0.750 176.812 175.900 0.270 0.000 1.211 224 Y CA -0.094 58.093 58.100 0.145 0.000 1.346 224 Y CB 1.373 39.930 38.460 0.162 0.000 1.271 224 Y HN 0.553 nan 8.280 nan 0.000 0.538 225 G N 4.947 113.595 108.800 -0.254 0.000 2.368 225 G HA2 0.504 4.464 3.960 -0.000 0.000 0.320 225 G HA3 0.504 4.464 3.960 -0.000 0.000 0.320 225 G C -2.001 172.932 174.900 0.055 0.000 1.158 225 G CA -0.354 44.705 45.100 -0.069 0.000 0.912 225 G HN 0.711 nan 8.290 nan 0.000 0.456 226 Y N -1.369 118.957 120.300 0.044 0.000 2.788 226 Y HA 0.530 5.079 4.550 -0.000 0.000 0.335 226 Y C -0.283 175.657 175.900 0.068 0.000 1.287 226 Y CA -1.608 56.533 58.100 0.069 0.000 1.068 226 Y CB 0.577 39.138 38.460 0.169 0.000 1.340 226 Y HN 0.462 nan 8.280 nan 0.000 0.449 227 Q N 1.692 121.620 119.800 0.214 0.000 2.300 227 Q HA 0.137 4.477 4.340 -0.000 0.000 0.280 227 Q C -0.696 175.351 176.000 0.079 0.000 1.033 227 Q CA 1.053 56.919 55.803 0.104 0.000 0.903 227 Q CB 0.106 28.916 28.738 0.119 0.000 1.195 227 Q HN 0.732 nan 8.270 nan 0.000 0.386 228 D N 1.357 121.749 120.400 -0.015 0.000 2.870 228 D HA -0.141 4.499 4.640 -0.000 0.000 0.228 228 D C -0.768 175.439 176.300 -0.155 0.000 1.147 228 D CA 0.988 54.970 54.000 -0.030 0.000 0.757 228 D CB -0.905 39.928 40.800 0.057 0.000 1.091 228 D HN 0.717 nan 8.370 nan 0.000 0.429 229 D N 0.540 120.698 120.400 -0.404 0.000 2.401 229 D HA 0.171 4.811 4.640 -0.000 0.000 0.254 229 D C -2.148 173.954 176.300 -0.330 0.000 1.192 229 D CA -1.057 52.528 54.000 -0.691 0.000 0.885 229 D CB 0.565 40.866 40.800 -0.831 0.000 1.147 229 D HN 0.085 nan 8.370 nan 0.000 0.478 230 P HA 0.043 nan 4.420 nan 0.000 0.271 230 P C 0.331 177.449 177.300 -0.303 0.000 1.216 230 P CA -0.152 62.658 63.100 -0.484 0.000 0.776 230 P CB 1.197 32.203 31.700 -1.157 0.000 0.881 231 E N 2.192 122.286 120.200 -0.177 0.000 2.299 231 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 231 E C 1.226 177.913 176.600 0.144 0.000 0.998 231 E CA 0.444 56.871 56.400 0.045 0.000 0.851 231 E CB -0.286 29.416 29.700 0.002 0.000 0.795 231 E HN 0.535 nan 8.360 nan 0.000 0.492 232 Y N -1.098 119.282 120.300 0.132 0.000 2.574 232 Y HA -0.036 4.514 4.550 -0.000 0.000 0.294 232 Y C 1.794 177.750 175.900 0.093 0.000 1.142 232 Y CA 0.337 58.499 58.100 0.104 0.000 1.314 232 Y CB -0.397 38.106 38.460 0.071 0.000 0.991 232 Y HN 0.013 nan 8.280 nan 0.000 0.555 233 M N -0.454 119.184 119.600 0.063 0.000 2.200 233 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 233 M C 1.500 177.760 176.300 -0.065 0.000 1.066 233 M CA 1.373 56.663 55.300 -0.016 0.000 1.127 233 M CB -1.309 31.167 32.600 -0.206 0.000 1.379 233 M HN 0.429 nan 8.290 nan 0.000 0.420 234 Y N 0.870 121.194 120.300 0.039 0.000 2.314 234 Y HA -0.162 4.387 4.550 -0.000 0.000 0.293 234 Y C 2.218 178.154 175.900 0.061 0.000 1.129 234 Y CA 0.885 59.006 58.100 0.034 0.000 1.201 234 Y CB -0.600 37.852 38.460 -0.013 0.000 0.999 234 Y HN 0.279 nan 8.280 nan 0.000 0.541 235 D N -0.111 120.429 120.400 0.233 0.000 2.144 235 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 235 D C 2.226 178.623 176.300 0.161 0.000 0.978 235 D CA 1.304 55.409 54.000 0.174 0.000 0.833 235 D CB -0.391 40.513 40.800 0.173 0.000 0.961 235 D HN 0.351 nan 8.370 nan 0.000 0.470 236 A N 0.475 123.402 122.820 0.179 0.000 1.930 236 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 236 A C 2.425 180.154 177.584 0.241 0.000 1.175 236 A CA 1.418 53.581 52.037 0.210 0.000 0.627 236 A CB -0.328 18.775 19.000 0.172 0.000 0.815 236 A HN 0.129 nan 8.150 nan 0.000 0.443 237 S N -0.159 115.629 115.700 0.147 0.000 2.371 237 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 237 S C 1.775 176.461 174.600 0.142 0.000 1.029 237 S CA 1.286 59.561 58.200 0.124 0.000 0.978 237 S CB -0.418 62.826 63.200 0.072 0.000 0.833 237 S HN 0.550 nan 8.310 nan 0.000 0.466 238 I N 1.555 122.203 120.570 0.130 0.000 2.252 238 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 238 I C 2.508 178.669 176.117 0.074 0.000 1.102 238 I CA 1.111 62.470 61.300 0.097 0.000 1.385 238 I CB -0.257 37.795 38.000 0.087 0.000 1.064 238 I HN 0.231 nan 8.210 nan 0.000 0.414 239 K N 0.652 121.096 120.400 0.075 0.000 2.103 239 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 239 K C 1.639 178.160 176.600 -0.132 0.000 1.048 239 K CA 1.739 58.007 56.287 -0.032 0.000 0.930 239 K CB -0.092 32.373 32.500 -0.057 0.000 0.716 239 K HN 0.405 nan 8.250 nan 0.000 0.444 240 H N -1.199 117.891 119.070 0.033 0.000 2.539 240 H HA 0.211 4.767 4.556 -0.000 0.000 0.267 240 H C 0.448 175.793 175.328 0.029 0.000 0.982 240 H CA 0.592 56.657 56.048 0.029 0.000 1.146 240 H CB 0.738 30.516 29.762 0.027 0.000 1.382 240 H HN 0.477 nan 8.280 nan 0.000 0.577 241 G N 1.423 110.286 108.800 0.105 0.000 2.333 241 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.296 241 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.296 241 G C 0.334 175.282 174.900 0.081 0.000 1.059 241 G CA 0.257 45.403 45.100 0.075 0.000 1.050 241 G HN 0.492 nan 8.290 nan 0.000 0.508 242 V N -2.593 117.374 119.914 0.089 0.000 2.881 242 V HA 0.636 4.756 4.120 -0.000 0.000 0.303 242 V C 1.309 177.444 176.094 0.068 0.000 1.070 242 V CA -0.201 62.144 62.300 0.076 0.000 1.074 242 V CB 1.451 33.318 31.823 0.074 0.000 1.012 242 V HN 0.133 nan 8.190 nan 0.000 0.482 243 K N 2.324 122.763 120.400 0.064 0.000 2.323 243 K HA 0.325 4.645 4.320 -0.000 0.000 0.197 243 K C 0.661 177.302 176.600 0.069 0.000 1.043 243 K CA 1.038 57.363 56.287 0.063 0.000 0.997 243 K CB 0.529 33.065 32.500 0.060 0.000 0.807 243 K HN 1.001 nan 8.250 nan 0.000 0.497 244 G N 0.496 109.340 108.800 0.074 0.000 2.696 244 G HA2 0.665 4.625 3.960 -0.000 0.000 0.295 244 G HA3 0.665 4.625 3.960 -0.000 0.000 0.295 244 G C -1.364 173.586 174.900 0.083 0.000 1.398 244 G CA -0.608 44.541 45.100 0.081 0.000 0.920 244 G HN -0.010 nan 8.290 nan 0.000 0.492 245 I N 0.939 121.563 120.570 0.091 0.000 2.512 245 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 245 I C -0.635 175.550 176.117 0.114 0.000 1.069 245 I CA -0.992 60.368 61.300 0.101 0.000 1.056 245 I CB 2.470 40.547 38.000 0.128 0.000 1.229 245 I HN 0.132 nan 8.210 nan 0.000 0.429 246 V N 6.345 126.327 119.914 0.114 0.000 2.370 246 V HA 0.197 4.317 4.120 -0.000 0.000 0.279 246 V C -0.792 175.400 176.094 0.164 0.000 1.029 246 V CA -0.605 61.768 62.300 0.121 0.000 0.870 246 V CB 1.332 33.219 31.823 0.108 0.000 0.984 246 V HN 0.485 nan 8.190 nan 0.000 0.451 247 Y N 5.026 125.346 120.300 0.035 0.000 2.454 247 Y HA 0.603 5.153 4.550 -0.000 0.000 0.345 247 Y C 0.576 176.476 175.900 -0.001 0.000 0.970 247 Y CA -1.323 56.801 58.100 0.039 0.000 1.204 247 Y CB 0.877 39.380 38.460 0.072 0.000 1.122 247 Y HN 0.685 nan 8.280 nan 0.000 0.514 248 A N 6.052 128.649 122.820 -0.372 0.000 2.981 248 A HA 0.427 4.747 4.320 -0.000 0.000 0.280 248 A C 0.906 177.931 177.584 -0.932 0.000 1.743 248 A CA 0.250 52.006 52.037 -0.468 0.000 1.430 248 A CB -1.282 17.589 19.000 -0.214 0.000 1.085 248 A HN 0.995 nan 8.150 nan 0.000 0.597 249 G N 1.218 109.394 108.800 -1.041 0.000 2.569 249 G HA2 0.429 4.389 3.960 -0.000 0.000 0.249 249 G HA3 0.429 4.389 3.960 -0.000 0.000 0.249 249 G C 0.204 174.828 174.900 -0.461 0.000 1.216 249 G CA -0.700 43.789 45.100 -1.018 0.000 0.845 249 G HN 0.640 nan 8.290 nan 0.000 0.568 250 M N 2.006 121.454 119.600 -0.254 0.000 2.217 250 M HA 0.321 4.801 4.480 -0.000 0.000 0.352 250 M C 1.372 177.627 176.300 -0.075 0.000 1.376 250 M CA 1.314 56.538 55.300 -0.127 0.000 1.107 250 M CB 0.461 33.042 32.600 -0.032 0.000 1.723 250 M HN 1.088 nan 8.290 nan 0.000 0.461 251 G N 2.787 111.545 108.800 -0.070 0.000 2.591 251 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.298 251 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.298 251 G C 0.206 175.079 174.900 -0.044 0.000 1.195 251 G CA 0.050 45.125 45.100 -0.041 0.000 0.989 251 G HN 1.053 nan 8.290 nan 0.000 0.551 252 A N 0.976 123.785 122.820 -0.020 0.000 3.135 252 A HA 0.636 4.956 4.320 -0.000 0.000 0.253 252 A C 1.966 179.551 177.584 0.001 0.000 1.638 252 A CA 1.422 53.453 52.037 -0.010 0.000 1.295 252 A CB -1.302 17.700 19.000 0.003 0.000 1.106 252 A HN 2.823 nan 8.150 nan 0.000 0.648 253 G N 0.043 108.830 108.800 -0.023 0.000 2.179 253 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 253 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 253 G C 0.338 175.332 174.900 0.157 0.000 1.010 253 G CA 0.390 45.504 45.100 0.024 0.000 0.736 253 G HN 0.790 nan 8.290 nan 0.000 0.513 254 S N -0.361 115.400 115.700 0.103 0.000 2.533 254 S HA 0.462 4.932 4.470 -0.000 0.000 0.282 254 S C 0.804 175.525 174.600 0.202 0.000 1.304 254 S CA 0.063 58.328 58.200 0.109 0.000 1.063 254 S CB 1.723 64.951 63.200 0.047 0.000 0.881 254 S HN 1.487 nan 8.310 nan 0.000 0.493 255 V N 1.564 121.530 119.914 0.087 0.000 2.617 255 V HA 0.773 4.893 4.120 -0.000 0.000 0.298 255 V C 0.454 176.519 176.094 -0.049 0.000 1.048 255 V CA -0.962 61.315 62.300 -0.037 0.000 0.964 255 V CB 1.283 32.965 31.823 -0.235 0.000 1.004 255 V HN 0.876 nan 8.190 nan 0.000 0.466 256 S N 3.060 118.716 115.700 -0.074 0.000 2.671 256 S HA 0.342 4.812 4.470 -0.000 0.000 0.272 256 S C 1.003 175.535 174.600 -0.114 0.000 1.174 256 S CA -0.049 58.106 58.200 -0.074 0.000 1.004 256 S CB 0.862 64.019 63.200 -0.073 0.000 1.077 256 S HN 1.015 nan 8.310 nan 0.000 0.553 257 K N 0.277 120.621 120.400 -0.094 0.000 2.148 257 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 257 K C 1.948 178.470 176.600 -0.131 0.000 1.050 257 K CA 0.862 57.089 56.287 -0.100 0.000 0.942 257 K CB -0.243 32.216 32.500 -0.069 0.000 0.724 257 K HN 0.512 nan 8.250 nan 0.000 0.446 258 R N 0.562 120.981 120.500 -0.136 0.000 2.127 258 R HA 0.056 4.396 4.340 -0.000 0.000 0.217 258 R C 2.594 178.735 176.300 -0.265 0.000 1.074 258 R CA 1.013 57.020 56.100 -0.154 0.000 0.991 258 R CB -0.263 29.969 30.300 -0.114 0.000 0.895 258 R HN 0.433 nan 8.270 nan 0.000 0.450 259 G N 0.814 109.439 108.800 -0.292 0.000 2.403 259 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 259 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 259 G C 1.089 175.616 174.900 -0.622 0.000 1.154 259 G CA 0.552 45.346 45.100 -0.510 0.000 0.784 259 G HN 0.185 nan 8.290 nan 0.000 0.538 260 D N 1.193 121.360 120.400 -0.388 0.000 2.097 260 D HA -0.026 4.613 4.640 -0.000 0.000 0.197 260 D C 2.763 178.881 176.300 -0.303 0.000 0.984 260 D CA 1.207 55.022 54.000 -0.309 0.000 0.826 260 D CB -0.240 40.443 40.800 -0.195 0.000 0.973 260 D HN 0.215 nan 8.370 nan 0.000 0.460 261 A N 0.232 122.886 122.820 -0.276 0.000 1.969 261 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 261 A C 2.335 179.747 177.584 -0.286 0.000 1.169 261 A CA 1.961 53.864 52.037 -0.222 0.000 0.635 261 A CB -0.915 17.991 19.000 -0.157 0.000 0.810 261 A HN 0.355 nan 8.150 nan 0.000 0.445 262 G N -0.208 108.286 108.800 -0.509 0.000 2.403 262 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 262 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 262 G C 1.515 176.056 174.900 -0.597 0.000 1.154 262 G CA 0.964 45.655 45.100 -0.682 0.000 0.784 262 G HN 0.453 nan 8.290 nan 0.000 0.538 263 I N 0.107 120.279 120.570 -0.663 0.000 2.252 263 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 263 I C 2.985 178.998 176.117 -0.173 0.000 1.102 263 I CA 0.779 61.882 61.300 -0.328 0.000 1.385 263 I CB -0.146 37.660 38.000 -0.324 0.000 1.064 263 I HN 0.078 nan 8.210 nan 0.000 0.414 264 R N 0.578 120.969 120.500 -0.182 0.000 2.148 264 R HA -0.168 4.172 4.340 -0.000 0.000 0.227 264 R C 2.247 178.501 176.300 -0.077 0.000 1.103 264 R CA 0.956 56.990 56.100 -0.110 0.000 0.983 264 R CB -0.219 30.017 30.300 -0.108 0.000 0.874 264 R HN 0.312 nan 8.270 nan 0.000 0.451 265 K N 0.610 120.958 120.400 -0.087 0.000 2.155 265 K HA -0.034 4.285 4.320 -0.000 0.000 0.203 265 K C 1.972 178.566 176.600 -0.009 0.000 1.052 265 K CA 1.054 57.315 56.287 -0.042 0.000 0.948 265 K CB 0.052 32.529 32.500 -0.039 0.000 0.728 265 K HN 0.124 nan 8.250 nan 0.000 0.448 266 A N 1.267 124.086 122.820 -0.002 0.000 1.897 266 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 266 A C 1.731 179.329 177.584 0.022 0.000 1.181 266 A CA 1.300 53.359 52.037 0.038 0.000 0.620 266 A CB -0.328 18.720 19.000 0.080 0.000 0.821 266 A HN 0.388 nan 8.150 nan 0.000 0.443 267 E N 0.415 120.615 120.200 -0.001 0.000 2.204 267 E HA -0.134 4.215 4.350 -0.000 0.000 0.194 267 E C 2.189 178.789 176.600 0.000 0.000 0.989 267 E CA 1.256 57.655 56.400 -0.002 0.000 0.824 267 E CB -0.149 29.540 29.700 -0.018 0.000 0.756 267 E HN 0.794 nan 8.360 nan 0.000 0.477 268 S N 0.522 116.219 115.700 -0.005 0.000 2.481 268 S HA -0.002 4.467 4.470 -0.000 0.000 0.231 268 S C 1.574 176.178 174.600 0.007 0.000 0.996 268 S CA 0.522 58.721 58.200 -0.002 0.000 0.942 268 S CB 0.142 63.337 63.200 -0.009 0.000 0.768 268 S HN -0.001 nan 8.310 nan 0.000 0.520 269 K N 0.788 121.197 120.400 0.014 0.000 2.387 269 K HA 0.319 4.639 4.320 -0.000 0.000 0.198 269 K C 1.275 177.890 176.600 0.025 0.000 1.022 269 K CA 0.542 56.841 56.287 0.021 0.000 1.128 269 K CB 0.088 32.605 32.500 0.027 0.000 0.853 269 K HN 0.564 nan 8.250 nan 0.000 0.523 270 G N 1.665 110.479 108.800 0.024 0.000 2.175 270 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 270 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 270 G C 0.169 175.091 174.900 0.037 0.000 0.982 270 G CA -0.239 44.878 45.100 0.028 0.000 0.641 270 G HN 0.285 nan 8.290 nan 0.000 0.527 271 I N 1.683 122.277 120.570 0.040 0.000 2.471 271 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 271 I C 0.874 177.019 176.117 0.047 0.000 1.079 271 I CA -0.678 60.652 61.300 0.051 0.000 1.398 271 I CB 1.360 39.398 38.000 0.062 0.000 1.403 271 I HN -0.124 nan 8.210 nan 0.000 0.530 272 V N 7.925 127.872 119.914 0.055 0.000 2.455 272 V HA 0.132 4.251 4.120 -0.000 0.000 0.273 272 V C 0.288 176.411 176.094 0.048 0.000 1.045 272 V CA -0.354 61.976 62.300 0.050 0.000 0.976 272 V CB 1.083 32.948 31.823 0.069 0.000 0.993 272 V HN 0.398 nan 8.190 nan 0.000 0.475 273 V N 6.029 125.958 119.914 0.026 0.000 2.459 273 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 273 V C -0.115 175.965 176.094 -0.023 0.000 1.029 273 V CA -0.584 61.732 62.300 0.028 0.000 0.874 273 V CB 1.909 33.752 31.823 0.034 0.000 0.985 273 V HN 0.584 nan 8.190 nan 0.000 0.438 274 V N 5.373 125.268 119.914 -0.032 0.000 2.409 274 V HA 0.465 4.584 4.120 -0.000 0.000 0.291 274 V C 0.138 176.210 176.094 -0.035 0.000 1.020 274 V CA -0.830 61.377 62.300 -0.155 0.000 0.848 274 V CB 1.743 33.349 31.823 -0.362 0.000 0.990 274 V HN 0.796 nan 8.190 nan 0.000 0.430 275 R N 2.724 123.209 120.500 -0.026 0.000 2.220 275 R HA 0.459 4.799 4.340 -0.000 0.000 0.340 275 R C 0.252 176.555 176.300 0.005 0.000 1.076 275 R CA 0.032 56.191 56.100 0.099 0.000 0.920 275 R CB 1.203 31.586 30.300 0.138 0.000 1.062 275 R HN 0.734 nan 8.270 nan 0.000 0.469 276 S N 1.202 116.890 115.700 -0.020 0.000 2.677 276 S HA 0.457 4.927 4.470 -0.000 0.000 0.290 276 S C -0.372 174.153 174.600 -0.124 0.000 1.124 276 S CA -0.511 57.659 58.200 -0.050 0.000 1.017 276 S CB 1.520 64.709 63.200 -0.019 0.000 1.215 276 S HN 0.449 nan 8.310 nan 0.000 0.524 277 S N -0.840 114.793 115.700 -0.110 0.000 2.526 277 S HA 0.422 4.892 4.470 -0.000 0.000 0.293 277 S C 0.450 174.962 174.600 -0.148 0.000 1.092 277 S CA -0.793 57.321 58.200 -0.143 0.000 0.980 277 S CB 1.104 64.259 63.200 -0.076 0.000 1.048 277 S HN 0.733 nan 8.310 nan 0.000 0.483 278 R N 1.861 122.231 120.500 -0.217 0.000 2.297 278 R HA 0.060 4.400 4.340 -0.000 0.000 0.197 278 R C 1.474 177.743 176.300 -0.052 0.000 0.943 278 R CA 1.230 57.227 56.100 -0.171 0.000 1.038 278 R CB -1.008 29.034 30.300 -0.430 0.000 0.957 278 R HN 0.671 nan 8.270 nan 0.000 0.484 279 T N -2.795 111.724 114.554 -0.059 0.000 2.708 279 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 279 T C 1.753 176.446 174.700 -0.011 0.000 1.037 279 T CA 1.399 63.483 62.100 -0.027 0.000 1.146 279 T CB -0.203 68.647 68.868 -0.030 0.000 0.865 279 T HN 0.498 nan 8.240 nan 0.000 0.435 280 G N 0.331 109.124 108.800 -0.012 0.000 2.480 280 G HA2 0.029 3.989 3.960 -0.000 0.000 0.193 280 G HA3 0.029 3.989 3.960 -0.000 0.000 0.193 280 G C 0.316 175.210 174.900 -0.009 0.000 1.004 280 G CA 0.352 45.448 45.100 -0.007 0.000 0.696 280 G HN 1.589 nan 8.290 nan 0.000 0.478 281 S N -1.217 114.475 115.700 -0.013 0.000 2.661 281 S HA 0.923 5.392 4.470 -0.000 0.000 0.268 281 S C 0.255 174.849 174.600 -0.010 0.000 1.162 281 S CA 0.628 58.821 58.200 -0.013 0.000 0.817 281 S CB 1.630 64.814 63.200 -0.028 0.000 1.141 281 S HN 2.482 nan 8.310 nan 0.000 0.477 282 G N -0.123 108.672 108.800 -0.008 0.000 2.663 282 G HA2 0.119 4.079 3.960 -0.000 0.000 0.686 282 G HA3 0.119 4.079 3.960 -0.000 0.000 0.686 282 G C -1.163 173.750 174.900 0.021 0.000 1.288 282 G CA -0.516 44.583 45.100 -0.001 0.000 0.836 282 G HN 1.065 nan 8.290 nan 0.000 0.584 283 I N 0.389 120.975 120.570 0.027 0.000 2.365 283 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 283 I C 0.872 177.016 176.117 0.043 0.000 1.004 283 I CA -0.608 60.722 61.300 0.052 0.000 1.311 283 I CB 1.175 39.209 38.000 0.058 0.000 1.401 283 I HN 0.346 nan 8.210 nan 0.000 0.491 284 V N 9.173 129.119 119.914 0.053 0.000 2.334 284 V HA 0.228 4.348 4.120 -0.000 0.000 0.267 284 V C -1.872 174.261 176.094 0.065 0.000 1.040 284 V CA -1.366 60.958 62.300 0.040 0.000 0.866 284 V CB 0.953 32.789 31.823 0.022 0.000 1.019 284 V HN 0.612 nan 8.190 nan 0.000 0.468 285 P HA 0.318 nan 4.420 nan 0.000 0.277 285 P C -2.664 174.672 177.300 0.061 0.000 1.240 285 P CA -1.917 61.221 63.100 0.063 0.000 0.798 285 P CB 0.343 32.065 31.700 0.038 0.000 0.979 286 P HA 0.149 nan 4.420 nan 0.000 0.268 286 P C -0.724 176.595 177.300 0.031 0.000 1.204 286 P CA 0.638 63.774 63.100 0.059 0.000 0.768 286 P CB 0.342 32.082 31.700 0.067 0.000 0.842 287 D N 1.552 121.964 120.400 0.021 0.000 2.602 287 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 287 D C 0.681 176.981 176.300 0.001 0.000 1.325 287 D CA -0.718 53.287 54.000 0.009 0.000 0.952 287 D CB 1.494 42.298 40.800 0.007 0.000 1.317 287 D HN 0.192 nan 8.370 nan 0.000 0.577 288 A N 2.507 125.327 122.820 -0.001 0.000 2.119 288 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 288 A C 1.856 179.432 177.584 -0.013 0.000 1.153 288 A CA 1.386 53.420 52.037 -0.006 0.000 0.692 288 A CB -0.261 18.737 19.000 -0.004 0.000 0.799 288 A HN 0.569 nan 8.150 nan 0.000 0.458 289 G N -1.306 107.487 108.800 -0.013 0.000 2.650 289 G HA2 0.175 4.135 3.960 -0.000 0.000 0.214 289 G HA3 0.175 4.135 3.960 -0.000 0.000 0.214 289 G C 0.636 175.519 174.900 -0.028 0.000 1.136 289 G CA 0.032 45.121 45.100 -0.019 0.000 0.789 289 G HN 0.589 nan 8.290 nan 0.000 0.536 290 Q N 0.309 120.093 119.800 -0.027 0.000 2.345 290 Q HA 0.356 4.696 4.340 -0.000 0.000 0.268 290 Q C -2.545 173.428 176.000 -0.046 0.000 1.054 290 Q CA -2.085 53.694 55.803 -0.041 0.000 0.835 290 Q CB 2.787 31.507 28.738 -0.029 0.000 1.339 290 Q HN 0.057 nan 8.270 nan 0.000 0.447 291 P HA 0.306 nan 4.420 nan 0.000 0.276 291 P C -0.011 177.252 177.300 -0.063 0.000 1.261 291 P CA 0.214 63.273 63.100 -0.069 0.000 0.800 291 P CB 0.608 32.249 31.700 -0.097 0.000 1.066 292 G N -0.765 108.003 108.800 -0.053 0.000 2.781 292 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.683 292 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.683 292 G C -0.771 174.098 174.900 -0.051 0.000 1.390 292 G CA -0.609 44.463 45.100 -0.047 0.000 0.850 292 G HN 0.540 nan 8.290 nan 0.000 0.557 293 L N -0.558 120.615 121.223 -0.083 0.000 2.469 293 L HA 0.732 5.072 4.340 -0.000 0.000 0.253 293 L C 1.242 178.015 176.870 -0.162 0.000 1.143 293 L CA -0.908 53.858 54.840 -0.123 0.000 0.804 293 L CB 1.164 43.109 42.059 -0.190 0.000 1.214 293 L HN 0.947 nan 8.230 nan 0.000 0.476 294 V N -1.948 117.860 119.914 -0.176 0.000 2.547 294 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 294 V C 0.492 176.414 176.094 -0.287 0.000 1.040 294 V CA -0.431 61.780 62.300 -0.149 0.000 0.913 294 V CB 1.307 33.124 31.823 -0.009 0.000 0.992 294 V HN 0.843 nan 8.190 nan 0.000 0.449 295 A N 1.600 124.311 122.820 -0.182 0.000 2.251 295 A HA 0.180 4.500 4.320 -0.000 0.000 0.209 295 A C 1.134 178.813 177.584 0.157 0.000 1.187 295 A CA 0.786 52.782 52.037 -0.068 0.000 0.823 295 A CB -0.945 18.063 19.000 0.014 0.000 0.846 295 A HN 1.350 nan 8.150 nan 0.000 0.486 296 D N -0.721 119.737 120.400 0.096 0.000 3.845 296 D HA -0.271 4.369 4.640 -0.000 0.000 0.144 296 D C 1.203 177.589 176.300 0.143 0.000 0.889 296 D CA 2.811 56.914 54.000 0.172 0.000 1.096 296 D CB -1.254 39.680 40.800 0.224 0.000 0.515 296 D HN 0.676 nan 8.370 nan 0.000 0.525 297 S N 0.188 115.984 115.700 0.158 0.000 2.540 297 S HA 0.354 4.824 4.470 -0.000 0.000 0.218 297 S C 1.012 175.675 174.600 0.106 0.000 0.977 297 S CA -0.347 57.927 58.200 0.122 0.000 0.918 297 S CB 0.017 63.299 63.200 0.137 0.000 0.806 297 S HN 0.354 nan 8.310 nan 0.000 0.496 298 L N 3.651 124.944 121.223 0.115 0.000 2.410 298 L HA 0.294 4.634 4.340 -0.000 0.000 0.273 298 L C 0.949 177.849 176.870 0.050 0.000 1.152 298 L CA -0.451 54.423 54.840 0.056 0.000 0.855 298 L CB 0.771 42.886 42.059 0.093 0.000 1.129 298 L HN 0.360 nan 8.230 nan 0.000 0.463 299 S N 2.975 118.676 115.700 0.002 0.000 2.600 299 S HA 0.239 4.709 4.470 -0.000 0.000 0.265 299 S C -1.833 172.785 174.600 0.030 0.000 1.325 299 S CA -1.107 57.099 58.200 0.009 0.000 1.002 299 S CB 0.785 63.983 63.200 -0.003 0.000 0.921 299 S HN 0.414 nan 8.310 nan 0.000 0.554 300 P HA -0.079 nan 4.420 nan 0.000 0.216 300 P C 1.562 178.900 177.300 0.063 0.000 1.153 300 P CA 2.014 65.141 63.100 0.045 0.000 0.858 300 P CB -0.280 31.442 31.700 0.037 0.000 0.789 301 A N -0.063 122.786 122.820 0.049 0.000 1.873 301 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 301 A C 2.090 179.711 177.584 0.062 0.000 1.186 301 A CA 1.726 53.795 52.037 0.053 0.000 0.616 301 A CB -0.981 18.044 19.000 0.043 0.000 0.823 301 A HN 0.147 nan 8.150 nan 0.000 0.442 302 K N -0.094 120.315 120.400 0.015 0.000 2.155 302 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 302 K C 2.245 178.890 176.600 0.075 0.000 1.052 302 K CA 1.194 57.463 56.287 -0.030 0.000 0.948 302 K CB -0.118 32.153 32.500 -0.382 0.000 0.728 302 K HN 0.394 nan 8.250 nan 0.000 0.448 303 S N 1.165 116.939 115.700 0.124 0.000 2.382 303 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 303 S C 1.899 176.665 174.600 0.277 0.000 1.027 303 S CA 1.046 59.434 58.200 0.314 0.000 0.991 303 S CB -0.133 63.273 63.200 0.344 0.000 0.823 303 S HN 0.316 nan 8.310 nan 0.000 0.469 304 R N 0.925 121.529 120.500 0.174 0.000 2.081 304 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 304 R C 1.922 178.287 176.300 0.108 0.000 1.131 304 R CA 1.282 57.465 56.100 0.138 0.000 0.960 304 R CB -0.283 30.078 30.300 0.102 0.000 0.856 304 R HN 0.270 nan 8.270 nan 0.000 0.436 305 I N 1.206 121.845 120.570 0.116 0.000 2.179 305 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 305 I C 2.376 178.430 176.117 -0.104 0.000 1.088 305 I CA 0.932 62.285 61.300 0.089 0.000 1.357 305 I CB -1.174 36.944 38.000 0.196 0.000 1.051 305 I HN 0.296 nan 8.210 nan 0.000 0.409 306 L N 0.577 121.726 121.223 -0.123 0.000 2.056 306 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 306 L C 2.308 178.955 176.870 -0.372 0.000 1.078 306 L CA 1.540 56.102 54.840 -0.462 0.000 0.749 306 L CB -0.814 40.894 42.059 -0.586 0.000 0.901 306 L HN 0.129 nan 8.230 nan 0.000 0.433 307 L N -0.681 120.532 121.223 -0.016 0.000 2.046 307 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 307 L C 2.520 179.406 176.870 0.027 0.000 1.077 307 L CA 2.274 57.202 54.840 0.147 0.000 0.747 307 L CB -0.642 41.582 42.059 0.274 0.000 0.896 307 L HN 0.469 nan 8.230 nan 0.000 0.432 308 M N -1.507 118.092 119.600 -0.002 0.000 2.108 308 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 308 M C 1.999 178.258 176.300 -0.068 0.000 1.066 308 M CA 1.889 57.189 55.300 0.001 0.000 1.107 308 M CB -0.097 32.528 32.600 0.043 0.000 1.356 308 M HN 0.342 nan 8.290 nan 0.000 0.406 309 L N -0.422 120.658 121.223 -0.238 0.000 2.240 309 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 309 L C 2.638 179.344 176.870 -0.274 0.000 1.106 309 L CA 0.689 55.305 54.840 -0.374 0.000 0.793 309 L CB -0.755 40.823 42.059 -0.802 0.000 0.927 309 L HN 0.368 nan 8.230 nan 0.000 0.446 310 A N 0.030 122.688 122.820 -0.269 0.000 1.968 310 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 310 A C 2.139 179.801 177.584 0.130 0.000 1.169 310 A CA 0.930 52.994 52.037 0.045 0.000 0.638 310 A CB -0.443 18.645 19.000 0.146 0.000 0.812 310 A HN 0.356 nan 8.150 nan 0.000 0.446 311 L N 0.306 121.573 121.223 0.073 0.000 2.465 311 L HA -0.085 4.255 4.340 -0.000 0.000 0.224 311 L C 2.638 179.549 176.870 0.068 0.000 1.145 311 L CA 1.371 56.260 54.840 0.083 0.000 0.834 311 L CB -0.417 41.685 42.059 0.071 0.000 0.944 311 L HN 0.629 nan 8.230 nan 0.000 0.451 312 T N -4.104 110.482 114.554 0.054 0.000 3.023 312 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 312 T C 1.703 176.436 174.700 0.054 0.000 1.093 312 T CA 0.568 62.696 62.100 0.047 0.000 1.129 312 T CB 0.117 69.004 68.868 0.031 0.000 0.899 312 T HN 0.296 nan 8.240 nan 0.000 0.491 313 K N -0.014 120.434 120.400 0.079 0.000 2.273 313 K HA 0.270 4.590 4.320 -0.000 0.000 0.206 313 K C 0.897 177.555 176.600 0.097 0.000 1.072 313 K CA 0.491 56.824 56.287 0.076 0.000 0.953 313 K CB 0.537 33.078 32.500 0.068 0.000 1.043 313 K HN 0.271 nan 8.250 nan 0.000 0.477 314 T N -0.608 114.030 114.554 0.140 0.000 2.843 314 T HA 0.181 4.531 4.350 -0.000 0.000 0.302 314 T C -0.242 174.534 174.700 0.128 0.000 1.232 314 T CA -0.549 61.628 62.100 0.129 0.000 1.009 314 T CB 1.909 70.865 68.868 0.146 0.000 1.254 314 T HN 0.218 nan 8.240 nan 0.000 0.504 315 T N -0.578 114.033 114.554 0.096 0.000 3.043 315 T HA 0.314 4.664 4.350 -0.000 0.000 0.272 315 T C 0.530 175.274 174.700 0.073 0.000 0.990 315 T CA -0.390 61.761 62.100 0.085 0.000 0.897 315 T CB -0.186 68.720 68.868 0.064 0.000 1.111 315 T HN 0.498 nan 8.240 nan 0.000 0.529 316 N N 3.172 121.913 118.700 0.069 0.000 2.438 316 N HA 0.108 4.848 4.740 -0.000 0.000 0.267 316 N C -1.832 173.706 175.510 0.046 0.000 1.222 316 N CA -1.335 51.742 53.050 0.045 0.000 0.930 316 N CB 1.678 40.183 38.487 0.029 0.000 1.083 316 N HN 0.028 nan 8.380 nan 0.000 0.476 317 P HA -0.101 nan 4.420 nan 0.000 0.215 317 P C 0.774 178.090 177.300 0.027 0.000 1.153 317 P CA 1.401 64.521 63.100 0.033 0.000 0.853 317 P CB 0.169 31.880 31.700 0.019 0.000 0.788 318 A N -0.858 121.970 122.820 0.013 0.000 1.968 318 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 318 A C 2.260 179.826 177.584 -0.029 0.000 1.169 318 A CA 1.444 53.484 52.037 0.006 0.000 0.638 318 A CB -1.517 17.485 19.000 0.003 0.000 0.812 318 A HN 0.043 nan 8.150 nan 0.000 0.446 319 V N 0.129 120.001 119.914 -0.070 0.000 2.379 319 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 319 V C 2.347 178.219 176.094 -0.369 0.000 1.044 319 V CA 1.719 63.881 62.300 -0.230 0.000 1.036 319 V CB -0.618 31.097 31.823 -0.179 0.000 0.664 319 V HN 0.559 nan 8.190 nan 0.000 0.453 320 I N -0.022 120.528 120.570 -0.033 0.000 2.315 320 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 320 I C 2.614 178.920 176.117 0.315 0.000 1.117 320 I CA 1.348 62.802 61.300 0.257 0.000 1.404 320 I CB -0.311 37.875 38.000 0.309 0.000 1.071 320 I HN 0.334 nan 8.210 nan 0.000 0.419 321 Q N 1.272 121.157 119.800 0.143 0.000 2.124 321 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 321 Q C 1.674 177.775 176.000 0.168 0.000 0.977 321 Q CA 1.992 57.866 55.803 0.118 0.000 0.850 321 Q CB -0.250 28.535 28.738 0.079 0.000 0.901 321 Q HN 0.431 nan 8.270 nan 0.000 0.429 322 D N -1.421 119.048 120.400 0.116 0.000 2.144 322 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 322 D C 1.329 177.774 176.300 0.241 0.000 0.978 322 D CA 1.138 55.225 54.000 0.144 0.000 0.833 322 D CB -0.153 40.635 40.800 -0.020 0.000 0.961 322 D HN 0.494 nan 8.370 nan 0.000 0.470 323 Y N -1.124 119.360 120.300 0.307 0.000 2.181 323 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 323 Y C 2.006 178.077 175.900 0.285 0.000 1.146 323 Y CA 0.414 58.739 58.100 0.374 0.000 1.164 323 Y CB -0.268 38.350 38.460 0.264 0.000 0.982 323 Y HN -0.033 nan 8.280 nan 0.000 0.515 324 F N -0.964 119.135 119.950 0.248 0.000 2.333 324 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 324 F C 2.062 177.862 175.800 -0.001 0.000 1.083 324 F CA 1.220 59.258 58.000 0.063 0.000 1.395 324 F CB -0.170 38.768 39.000 -0.104 0.000 1.056 324 F HN 0.244 nan 8.300 nan 0.000 0.529 325 H N -1.945 117.328 119.070 0.338 0.000 2.563 325 H HA 0.348 4.904 4.556 -0.000 0.000 0.264 325 H C 1.930 177.362 175.328 0.175 0.000 0.957 325 H CA 0.928 57.109 56.048 0.221 0.000 1.173 325 H CB 0.132 29.991 29.762 0.162 0.000 1.420 325 H HN 0.274 nan 8.280 nan 0.000 0.551 326 A N -0.378 122.620 122.820 0.296 0.000 2.108 326 A HA 0.185 4.505 4.320 -0.000 0.000 0.206 326 A C 0.282 177.857 177.584 -0.015 0.000 1.212 326 A CA -0.049 52.061 52.037 0.122 0.000 0.843 326 A CB 0.229 19.275 19.000 0.076 0.000 0.902 326 A HN 0.099 nan 8.150 nan 0.000 0.477 327 Y N 0.000 120.397 120.300 0.161 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 327 Y CB 0.000 38.531 38.460 0.119 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758