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 3fwp_1_E DATA FIRST_RESID 5003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTXXXXXXXX XXXQTESHAV KIVVEAARRL DATA SEQUENCE L 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 5003 K HA 0.000 nan 4.320 nan 0.000 0.191 5003 K C 0.000 176.581 176.600 -0.031 0.000 0.988 5003 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 5003 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 5004 S N 0.253 115.924 115.700 -0.047 0.000 2.562 5004 S HA 0.395 4.864 4.470 -0.001 0.000 0.274 5004 S C -1.359 173.216 174.600 -0.042 0.000 1.160 5004 S CA -0.504 57.664 58.200 -0.053 0.000 0.933 5004 S CB 1.340 64.478 63.200 -0.104 0.000 1.100 5004 S HN 0.255 nan 8.310 nan 0.000 0.468 5005 D N 1.787 122.175 120.400 -0.020 0.000 2.339 5005 D HA 0.153 4.792 4.640 -0.001 0.000 0.217 5005 D C 0.676 176.981 176.300 0.008 0.000 1.050 5005 D CA 0.818 54.815 54.000 -0.005 0.000 0.856 5005 D CB 0.590 41.392 40.800 0.004 0.000 0.922 5005 D HN 0.467 nan 8.370 nan 0.000 0.518 5006 V N -2.805 117.110 119.914 0.001 0.000 3.040 5006 V HA 0.376 4.495 4.120 -0.001 0.000 0.312 5006 V C 0.834 176.941 176.094 0.022 0.000 1.115 5006 V CA -1.062 61.262 62.300 0.039 0.000 0.998 5006 V CB 1.706 33.558 31.823 0.048 0.000 1.042 5006 V HN -0.151 nan 8.190 nan 0.000 0.433 5007 F N 0.891 120.798 119.950 -0.072 0.000 2.186 5007 F HA -0.012 4.514 4.527 -0.001 0.000 0.299 5007 F C 1.913 177.510 175.800 -0.339 0.000 1.090 5007 F CA 2.553 60.426 58.000 -0.212 0.000 1.307 5007 F CB 0.166 39.011 39.000 -0.260 0.000 1.019 5007 F HN 0.845 nan 8.300 nan 0.000 0.489 5008 H N -1.639 117.512 119.070 0.135 0.000 2.501 5008 H HA 0.228 4.784 4.556 -0.001 0.000 0.281 5008 H C 1.977 177.313 175.328 0.012 0.000 0.988 5008 H CA 0.702 56.811 56.048 0.102 0.000 1.232 5008 H CB -0.163 29.684 29.762 0.143 0.000 1.455 5008 H HN 0.089 nan 8.280 nan 0.000 0.501 5009 L N -0.047 121.218 121.223 0.070 0.000 2.291 5009 L HA 0.080 4.420 4.340 -0.001 0.000 0.214 5009 L C 1.148 178.105 176.870 0.144 0.000 1.120 5009 L CA 0.848 55.744 54.840 0.093 0.000 0.799 5009 L CB -0.373 41.698 42.059 0.019 0.000 0.925 5009 L HN 0.574 nan 8.230 nan 0.000 0.446 5010 G N 1.085 109.850 108.800 -0.058 0.000 2.246 5010 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.273 5010 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.273 5010 G C -0.171 174.757 174.900 0.047 0.000 1.055 5010 G CA 0.069 45.106 45.100 -0.105 0.000 0.851 5010 G HN 0.251 nan 8.290 nan 0.000 0.500 5011 L N -0.122 121.116 121.223 0.025 0.000 2.354 5011 L HA 0.830 5.170 4.340 -0.001 0.000 0.264 5011 L C 0.752 177.627 176.870 0.008 0.000 1.008 5011 L CA -0.598 54.259 54.840 0.029 0.000 0.819 5011 L CB 2.400 44.484 42.059 0.042 0.000 1.339 5011 L HN 0.351 nan 8.230 nan 0.000 0.420 5012 T N -3.181 111.377 114.554 0.005 0.000 2.950 5012 T HA 0.373 4.722 4.350 -0.001 0.000 0.288 5012 T C 0.688 175.390 174.700 0.003 0.000 1.035 5012 T CA -0.892 61.209 62.100 0.001 0.000 1.028 5012 T CB 1.928 70.793 68.868 -0.005 0.000 1.109 5012 T HN 0.531 nan 8.240 nan 0.000 0.514 5013 K N 0.469 120.871 120.400 0.003 0.000 2.113 5013 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 5013 K C 2.089 178.688 176.600 -0.002 0.000 1.047 5013 K CA 1.619 57.908 56.287 0.002 0.000 0.928 5013 K CB -0.348 32.153 32.500 0.003 0.000 0.716 5013 K HN 0.566 nan 8.250 nan 0.000 0.446 5014 N N 1.437 120.135 118.700 -0.004 0.000 2.149 5014 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 5014 N C 1.147 176.652 175.510 -0.009 0.000 1.019 5014 N CA 1.480 54.526 53.050 -0.007 0.000 0.857 5014 N CB -0.111 38.371 38.487 -0.008 0.000 0.997 5014 N HN 0.117 nan 8.380 nan 0.000 0.426 5015 D N -0.352 120.043 120.400 -0.007 0.000 2.182 5015 D HA -0.118 4.521 4.640 -0.001 0.000 0.201 5015 D C 1.659 177.954 176.300 -0.007 0.000 0.986 5015 D CA 0.682 54.676 54.000 -0.010 0.000 0.847 5015 D CB -0.154 40.644 40.800 -0.004 0.000 0.942 5015 D HN 0.263 nan 8.370 nan 0.000 0.467 5016 L N 0.398 121.619 121.223 -0.003 0.000 2.291 5016 L HA -0.021 4.319 4.340 -0.001 0.000 0.214 5016 L C 0.746 177.612 176.870 -0.008 0.000 1.120 5016 L CA 0.701 55.538 54.840 -0.004 0.000 0.799 5016 L CB -0.478 41.576 42.059 -0.007 0.000 0.925 5016 L HN 0.038 nan 8.230 nan 0.000 0.446 5017 Q N -0.346 119.449 119.800 -0.008 0.000 2.451 5017 Q HA -0.283 4.056 4.340 -0.001 0.000 0.305 5017 Q C 1.111 177.105 176.000 -0.010 0.000 1.345 5017 Q CA 0.366 56.163 55.803 -0.009 0.000 0.854 5017 Q CB -2.149 26.585 28.738 -0.008 0.000 1.162 5017 Q HN 0.636 nan 8.270 nan 0.000 0.440 5018 G N -1.853 106.940 108.800 -0.011 0.000 2.159 5018 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.256 5018 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.256 5018 G C 0.306 175.193 174.900 -0.021 0.000 0.977 5018 G CA 0.232 45.324 45.100 -0.013 0.000 0.652 5018 G HN 1.182 nan 8.290 nan 0.000 0.531 5019 A N -0.418 122.388 122.820 -0.024 0.000 2.540 5019 A HA 0.551 4.870 4.320 -0.001 0.000 0.239 5019 A C 1.075 178.624 177.584 -0.058 0.000 1.061 5019 A CA 1.444 53.458 52.037 -0.037 0.000 0.758 5019 A CB 0.229 19.209 19.000 -0.035 0.000 0.991 5019 A HN 0.582 nan 8.150 nan 0.000 0.502 5020 Q N 0.742 120.497 119.800 -0.075 0.000 2.185 5020 Q HA 0.319 4.659 4.340 -0.001 0.000 0.234 5020 Q C -0.446 175.452 176.000 -0.169 0.000 0.819 5020 Q CA -0.002 55.739 55.803 -0.102 0.000 0.961 5020 Q CB 0.725 29.423 28.738 -0.066 0.000 1.140 5020 Q HN 0.737 nan 8.270 nan 0.000 0.492 5021 L N 0.666 121.793 121.223 -0.160 0.000 2.365 5021 L HA 0.798 5.137 4.340 -0.001 0.000 0.273 5021 L C -1.692 175.059 176.870 -0.199 0.000 1.000 5021 L CA -0.659 54.061 54.840 -0.200 0.000 0.819 5021 L CB 1.684 43.674 42.059 -0.116 0.000 1.284 5021 L HN -0.097 nan 8.230 nan 0.000 0.418 5022 A N 5.722 128.372 122.820 -0.283 0.000 2.356 5022 A HA 0.698 5.018 4.320 -0.001 0.000 0.310 5022 A C -0.917 176.633 177.584 -0.056 0.000 1.075 5022 A CA -0.560 51.382 52.037 -0.159 0.000 0.746 5022 A CB 1.017 19.908 19.000 -0.180 0.000 1.221 5022 A HN 0.673 nan 8.150 nan 0.000 0.443 5023 I N 2.499 123.069 120.570 0.001 0.000 2.371 5023 I HA 0.350 4.520 4.170 -0.001 0.000 0.290 5023 I C -0.076 176.085 176.117 0.072 0.000 1.028 5023 I CA -0.511 60.809 61.300 0.034 0.000 1.345 5023 I CB 1.640 39.650 38.000 0.016 0.000 1.407 5023 I HN 0.446 nan 8.210 nan 0.000 0.501 5024 V N 5.574 125.547 119.914 0.098 0.000 2.276 5024 V HA 0.494 4.613 4.120 -0.001 0.000 0.268 5024 V C -2.512 173.631 176.094 0.082 0.000 1.032 5024 V CA -1.880 60.492 62.300 0.119 0.000 0.810 5024 V CB 0.298 32.231 31.823 0.183 0.000 1.060 5024 V HN 0.466 nan 8.190 nan 0.000 0.446 5025 P HA 0.311 nan 4.420 nan 0.000 0.276 5025 P C 1.010 178.338 177.300 0.047 0.000 1.261 5025 P CA 0.293 63.417 63.100 0.040 0.000 0.800 5025 P CB 1.724 33.435 31.700 0.018 0.000 1.066 5026 G N -0.351 108.466 108.800 0.029 0.000 2.396 5026 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.214 5026 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.214 5026 G C 0.257 175.162 174.900 0.008 0.000 1.166 5026 G CA 0.491 45.605 45.100 0.022 0.000 0.793 5026 G HN 0.511 nan 8.290 nan 0.000 0.533 5027 D N 0.156 120.555 120.400 -0.002 0.000 2.280 5027 D HA 0.315 4.955 4.640 -0.001 0.000 0.243 5027 D C -1.455 174.840 176.300 -0.008 0.000 1.129 5027 D CA -2.428 51.562 54.000 -0.016 0.000 0.848 5027 D CB 1.976 42.761 40.800 -0.024 0.000 1.107 5027 D HN -0.100 nan 8.370 nan 0.000 0.471 5028 P HA -0.158 nan 4.420 nan 0.000 0.217 5028 P C 0.785 178.083 177.300 -0.005 0.000 1.148 5028 P CA 1.078 64.187 63.100 0.015 0.000 0.834 5028 P CB 0.452 32.158 31.700 0.010 0.000 0.783 5029 E N -1.130 119.057 120.200 -0.023 0.000 2.153 5029 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 5029 E C 2.069 178.625 176.600 -0.075 0.000 0.988 5029 E CA 0.858 57.234 56.400 -0.040 0.000 0.811 5029 E CB -0.544 29.135 29.700 -0.035 0.000 0.746 5029 E HN 0.130 nan 8.360 nan 0.000 0.466 5030 R N -0.170 120.290 120.500 -0.067 0.000 2.236 5030 R HA -0.015 4.324 4.340 -0.001 0.000 0.208 5030 R C 1.742 177.962 176.300 -0.133 0.000 1.036 5030 R CA 0.316 56.365 56.100 -0.084 0.000 1.001 5030 R CB 0.113 30.383 30.300 -0.049 0.000 0.896 5030 R HN 0.061 nan 8.270 nan 0.000 0.464 5031 V N 1.046 120.877 119.914 -0.139 0.000 2.233 5031 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 5031 V C 2.250 178.058 176.094 -0.476 0.000 1.050 5031 V CA 2.331 64.516 62.300 -0.192 0.000 1.010 5031 V CB -0.551 31.233 31.823 -0.064 0.000 0.637 5031 V HN 0.470 nan 8.190 nan 0.000 0.444 5032 E N 0.134 119.879 120.200 -0.758 0.000 2.118 5032 E HA -0.290 4.059 4.350 -0.001 0.000 0.195 5032 E C 2.172 178.367 176.600 -0.675 0.000 0.992 5032 E CA 1.600 57.250 56.400 -1.250 0.000 0.804 5032 E CB -0.066 29.006 29.700 -1.047 0.000 0.741 5032 E HN 0.585 nan 8.360 nan 0.000 0.458 5033 K N 0.109 120.279 120.400 -0.384 0.000 2.057 5033 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 5033 K C 2.089 178.576 176.600 -0.190 0.000 1.050 5033 K CA 1.419 57.565 56.287 -0.234 0.000 0.935 5033 K CB -0.060 32.348 32.500 -0.153 0.000 0.715 5033 K HN 0.202 nan 8.250 nan 0.000 0.439 5034 I N 0.693 121.153 120.570 -0.182 0.000 2.202 5034 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 5034 I C 2.415 178.460 176.117 -0.119 0.000 1.091 5034 I CA 1.097 62.325 61.300 -0.121 0.000 1.368 5034 I CB -0.362 37.586 38.000 -0.086 0.000 1.058 5034 I HN 0.141 nan 8.210 nan 0.000 0.410 5035 A N 0.843 123.555 122.820 -0.179 0.000 1.908 5035 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 5035 A C 2.477 180.016 177.584 -0.075 0.000 1.181 5035 A CA 1.880 53.857 52.037 -0.100 0.000 0.627 5035 A CB -0.901 18.032 19.000 -0.113 0.000 0.818 5035 A HN 0.441 nan 8.150 nan 0.000 0.445 5036 A N -0.618 122.107 122.820 -0.159 0.000 2.178 5036 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 5036 A C 1.837 179.391 177.584 -0.051 0.000 1.157 5036 A CA 1.145 53.127 52.037 -0.092 0.000 0.689 5036 A CB -0.502 18.419 19.000 -0.131 0.000 0.787 5036 A HN 0.491 nan 8.150 nan 0.000 0.465 5037 L N -1.401 119.789 121.223 -0.055 0.000 2.591 5037 L HA 0.160 4.500 4.340 -0.001 0.000 0.228 5037 L C 0.816 177.673 176.870 -0.022 0.000 1.133 5037 L CA 0.074 54.890 54.840 -0.041 0.000 0.880 5037 L CB -0.364 41.664 42.059 -0.050 0.000 1.033 5037 L HN 0.445 nan 8.230 nan 0.000 0.450 5038 M N -1.463 118.132 119.600 -0.008 0.000 2.852 5038 M HA 0.329 4.808 4.480 -0.001 0.000 0.301 5038 M C -0.745 175.568 176.300 0.021 0.000 1.229 5038 M CA -0.879 54.425 55.300 0.006 0.000 0.832 5038 M CB 1.418 34.026 32.600 0.013 0.000 1.726 5038 M HN -0.194 nan 8.290 nan 0.000 0.497 5039 D N 1.345 121.758 120.400 0.022 0.000 2.302 5039 D HA 0.166 4.806 4.640 -0.001 0.000 0.248 5039 D C -0.378 175.948 176.300 0.042 0.000 1.094 5039 D CA 0.114 54.129 54.000 0.026 0.000 0.897 5039 D CB 0.715 41.524 40.800 0.016 0.000 1.200 5039 D HN 0.433 nan 8.370 nan 0.000 0.429 5040 K N -0.116 120.311 120.400 0.045 0.000 3.278 5040 K HA -0.134 4.185 4.320 -0.001 0.000 0.270 5040 K C -2.346 174.306 176.600 0.087 0.000 0.955 5040 K CA 0.099 56.417 56.287 0.052 0.000 0.723 5040 K CB -1.241 31.278 32.500 0.031 0.000 1.382 5040 K HN 0.386 nan 8.250 nan 0.000 0.461 5041 P HA 0.183 nan 4.420 nan 0.000 0.276 5041 P C -0.325 177.141 177.300 0.276 0.000 1.235 5041 P CA -0.126 63.137 63.100 0.272 0.000 0.772 5041 P CB 1.318 33.208 31.700 0.317 0.000 0.871 5042 V N 3.237 123.236 119.914 0.142 0.000 2.760 5042 V HA 0.276 4.396 4.120 -0.001 0.000 0.309 5042 V C 0.262 175.848 176.094 -0.846 0.000 1.077 5042 V CA -1.065 61.062 62.300 -0.288 0.000 0.910 5042 V CB 2.103 33.822 31.823 -0.173 0.000 1.008 5042 V HN 0.458 nan 8.190 nan 0.000 0.424 5043 K N 3.269 122.695 120.400 -1.623 0.000 2.448 5043 K HA 0.321 4.640 4.320 -0.001 0.000 0.278 5043 K C 0.023 176.202 176.600 -0.702 0.000 1.009 5043 K CA 0.484 55.735 56.287 -1.727 0.000 0.995 5043 K CB 0.502 32.276 32.500 -1.210 0.000 0.917 5043 K HN 0.606 nan 8.250 nan 0.000 0.481 5044 L N 1.844 122.791 121.223 -0.459 0.000 2.546 5044 L HA 0.472 4.811 4.340 -0.001 0.000 0.182 5044 L C 0.351 177.152 176.870 -0.115 0.000 1.167 5044 L CA 0.206 54.931 54.840 -0.192 0.000 0.845 5044 L CB 0.006 42.021 42.059 -0.073 0.000 1.134 5044 L HN 0.777 nan 8.230 nan 0.000 0.500 5045 A N -0.979 121.812 122.820 -0.049 0.000 2.609 5045 A HA 0.656 4.975 4.320 -0.001 0.000 0.291 5045 A C -1.239 176.332 177.584 -0.022 0.000 1.096 5045 A CA -0.274 51.753 52.037 -0.017 0.000 0.684 5045 A CB 1.872 20.952 19.000 0.133 0.000 1.282 5045 A HN -0.044 nan 8.150 nan 0.000 0.412 5046 S N 0.622 116.191 115.700 -0.218 0.000 2.776 5046 S HA 0.647 5.116 4.470 -0.001 0.000 0.284 5046 S C -1.697 172.624 174.600 -0.466 0.000 1.160 5046 S CA -0.502 57.597 58.200 -0.170 0.000 1.051 5046 S CB 0.341 63.489 63.200 -0.086 0.000 1.037 5046 S HN 0.706 nan 8.310 nan 0.000 0.485 5047 H N 4.247 123.404 119.070 0.146 0.000 2.877 5047 H HA 0.518 5.073 4.556 -0.001 0.000 0.347 5047 H C 0.495 175.907 175.328 0.141 0.000 1.042 5047 H CA -0.677 55.460 56.048 0.149 0.000 1.276 5047 H CB 1.321 31.197 29.762 0.189 0.000 1.681 5047 H HN 0.659 nan 8.280 nan 0.000 0.521 5048 R N 0.956 121.539 120.500 0.139 0.000 3.750 5048 R HA -0.231 4.109 4.340 -0.001 0.000 0.495 5048 R C 1.069 177.262 176.300 -0.178 0.000 0.241 5048 R CA 1.669 57.750 56.100 -0.031 0.000 1.551 5048 R CB -0.996 29.268 30.300 -0.060 0.000 0.956 5048 R HN 0.854 nan 8.270 nan 0.000 0.584 5049 E N 2.160 122.065 120.200 -0.492 0.000 2.445 5049 E HA 0.059 4.408 4.350 -0.001 0.000 0.189 5049 E C 0.105 176.452 176.600 -0.423 0.000 1.069 5049 E CA 0.423 56.542 56.400 -0.467 0.000 0.871 5049 E CB -0.172 29.241 29.700 -0.480 0.000 0.991 5049 E HN 0.412 nan 8.360 nan 0.000 0.481 5050 F N 1.628 121.634 119.950 0.094 0.000 2.291 5050 F HA 0.292 4.818 4.527 -0.001 0.000 0.368 5050 F C 0.171 176.039 175.800 0.114 0.000 1.085 5050 F CA -0.770 57.297 58.000 0.111 0.000 1.165 5050 F CB 1.298 40.384 39.000 0.144 0.000 1.429 5050 F HN -0.306 nan 8.300 nan 0.000 0.503 5051 T N 1.840 116.539 114.554 0.240 0.000 2.767 5051 T HA 0.440 4.790 4.350 -0.001 0.000 0.284 5051 T C -0.174 174.685 174.700 0.264 0.000 0.973 5051 T CA -0.725 61.505 62.100 0.217 0.000 0.996 5051 T CB 1.140 70.116 68.868 0.180 0.000 0.927 5051 T HN 0.516 nan 8.240 nan 0.000 0.456 5052 S N 2.306 118.166 115.700 0.266 0.000 2.500 5052 S HA 0.771 5.241 4.470 -0.001 0.000 0.301 5052 S C -1.529 173.259 174.600 0.314 0.000 1.092 5052 S CA -0.997 57.360 58.200 0.263 0.000 1.030 5052 S CB 1.205 64.510 63.200 0.174 0.000 1.031 5052 S HN 0.653 nan 8.310 nan 0.000 0.483 5053 W N 1.095 122.415 121.300 0.033 0.000 2.882 5053 W HA 0.671 5.329 4.660 -0.003 0.000 0.345 5053 W C 0.216 176.742 176.519 0.012 0.000 1.125 5053 W CA -0.862 56.494 57.345 0.019 0.000 1.167 5053 W CB 1.871 31.339 29.460 0.013 0.000 1.431 5053 W HN 0.724 nan 8.180 nan 0.000 0.543 5054 R N 1.380 121.994 120.500 0.190 0.000 2.711 5054 R HA 0.876 5.215 4.340 -0.001 0.000 0.284 5054 R C -0.584 175.805 176.300 0.149 0.000 0.968 5054 R CA -0.341 55.831 56.100 0.122 0.000 0.924 5054 R CB 1.663 31.987 30.300 0.040 0.000 1.162 5054 R HN 0.649 nan 8.270 nan 0.000 0.465 5055 A N 2.210 125.094 122.820 0.107 0.000 2.701 5055 A HA 0.563 4.882 4.320 -0.001 0.000 0.290 5055 A C -1.513 176.098 177.584 0.046 0.000 1.267 5055 A CA -0.598 51.493 52.037 0.089 0.000 0.709 5055 A CB 1.717 20.774 19.000 0.096 0.000 1.352 5055 A HN 0.681 nan 8.150 nan 0.000 0.519 5056 E N -0.289 119.931 120.200 0.035 0.000 2.308 5056 E HA 0.610 4.960 4.350 -0.001 0.000 0.275 5056 E C -2.160 174.447 176.600 0.011 0.000 0.890 5056 E CA -0.360 56.051 56.400 0.018 0.000 0.754 5056 E CB 1.740 31.449 29.700 0.015 0.000 1.207 5056 E HN 0.521 nan 8.360 nan 0.000 0.426 5057 L N 3.846 125.071 121.223 0.002 0.000 2.381 5057 L HA 0.343 4.683 4.340 -0.001 0.000 0.274 5057 L C -0.831 176.036 176.870 -0.005 0.000 0.988 5057 L CA -0.695 54.143 54.840 -0.003 0.000 0.824 5057 L CB 1.772 43.827 42.059 -0.008 0.000 1.263 5057 L HN 0.689 nan 8.230 nan 0.000 0.410 5058 D N 3.211 123.608 120.400 -0.005 0.000 2.708 5058 D HA -0.199 4.440 4.640 -0.001 0.000 0.236 5058 D C 1.111 177.408 176.300 -0.004 0.000 1.146 5058 D CA 1.502 55.499 54.000 -0.005 0.000 0.662 5058 D CB -0.866 39.930 40.800 -0.007 0.000 1.059 5058 D HN 1.104 nan 8.370 nan 0.000 0.428 5059 G N -1.068 107.731 108.800 -0.002 0.000 2.155 5059 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.257 5059 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.257 5059 G C 0.247 175.145 174.900 -0.003 0.000 0.983 5059 G CA 0.632 45.731 45.100 -0.002 0.000 0.676 5059 G HN 0.403 nan 8.290 nan 0.000 0.528 5060 K N 0.483 120.880 120.400 -0.004 0.000 2.292 5060 K HA 0.751 5.070 4.320 -0.001 0.000 0.257 5060 K C 0.367 176.964 176.600 -0.006 0.000 0.940 5060 K CA 0.031 56.313 56.287 -0.007 0.000 0.811 5060 K CB 1.585 34.078 32.500 -0.011 0.000 1.120 5060 K HN 0.593 nan 8.250 nan 0.000 0.428 5061 A N 2.999 125.814 122.820 -0.007 0.000 2.440 5061 A HA 0.409 4.729 4.320 -0.001 0.000 0.251 5061 A C -0.372 177.206 177.584 -0.011 0.000 1.089 5061 A CA -0.238 51.796 52.037 -0.004 0.000 0.779 5061 A CB 0.328 19.324 19.000 -0.005 0.000 1.022 5061 A HN 0.360 nan 8.150 nan 0.000 0.492 5062 V N 4.036 123.950 119.914 -0.001 0.000 2.735 5062 V HA 0.380 4.499 4.120 -0.001 0.000 0.310 5062 V C -0.414 175.688 176.094 0.014 0.000 1.061 5062 V CA -0.697 61.599 62.300 -0.007 0.000 0.913 5062 V CB 1.837 33.658 31.823 -0.004 0.000 1.005 5062 V HN 0.749 nan 8.190 nan 0.000 0.428 5063 I N 3.812 124.382 120.570 -0.000 0.000 2.437 5063 I HA 0.496 4.665 4.170 -0.001 0.000 0.298 5063 I C -0.251 175.896 176.117 0.051 0.000 0.984 5063 I CA -0.489 60.831 61.300 0.033 0.000 1.214 5063 I CB 1.914 39.919 38.000 0.008 0.000 1.365 5063 I HN 0.275 nan 8.210 nan 0.000 0.469 5064 V N 5.353 125.330 119.914 0.105 0.000 2.409 5064 V HA 0.436 4.556 4.120 -0.001 0.000 0.291 5064 V C -0.378 175.803 176.094 0.145 0.000 1.020 5064 V CA -0.497 61.864 62.300 0.101 0.000 0.848 5064 V CB 1.985 33.851 31.823 0.073 0.000 0.990 5064 V HN 0.892 nan 8.190 nan 0.000 0.430 5065 C N 4.978 124.358 119.300 0.134 0.000 2.551 5065 C HA 0.700 5.160 4.460 -0.001 0.000 0.332 5065 C C 0.529 175.623 174.990 0.173 0.000 1.139 5065 C CA -0.363 58.758 59.018 0.172 0.000 1.328 5065 C CB 1.133 28.974 27.740 0.169 0.000 1.903 5065 C HN 1.066 nan 8.230 nan 0.000 0.459 5066 S N 3.256 119.069 115.700 0.188 0.000 2.592 5066 S HA 0.394 4.863 4.470 -0.001 0.000 0.271 5066 S C 0.902 175.656 174.600 0.256 0.000 1.326 5066 S CA 0.438 58.736 58.200 0.164 0.000 1.024 5066 S CB 1.309 64.573 63.200 0.106 0.000 0.921 5066 S HN 1.074 nan 8.310 nan 0.000 0.527 5067 T N -1.689 112.977 114.554 0.187 0.000 2.990 5067 T HA 0.531 4.881 4.350 -0.001 0.000 0.250 5067 T C 1.185 175.971 174.700 0.144 0.000 1.041 5067 T CA 0.337 62.581 62.100 0.241 0.000 1.010 5067 T CB -0.864 68.088 68.868 0.140 0.000 1.003 5067 T HN 1.944 nan 8.240 nan 0.000 0.499 5068 G N 1.590 110.396 108.800 0.011 0.000 2.782 5068 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.228 5068 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.228 5068 G C -0.600 174.285 174.900 -0.025 0.000 1.372 5068 G CA -0.478 44.580 45.100 -0.070 0.000 0.862 5068 G HN 0.641 nan 8.290 nan 0.000 0.547 5069 I N 2.193 122.737 120.570 -0.043 0.000 2.371 5069 I HA 0.530 4.700 4.170 -0.001 0.000 0.290 5069 I C 1.105 177.214 176.117 -0.013 0.000 1.028 5069 I CA 1.023 62.307 61.300 -0.026 0.000 1.345 5069 I CB 0.666 38.640 38.000 -0.044 0.000 1.407 5069 I HN 2.011 nan 8.210 nan 0.000 0.501 5070 G N 3.938 112.738 108.800 -0.000 0.000 2.699 5070 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.686 5070 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.686 5070 G C 0.579 175.481 174.900 0.004 0.000 1.301 5070 G CA -0.468 44.633 45.100 0.001 0.000 0.816 5070 G HN 0.935 nan 8.290 nan 0.000 0.595 5071 G N 0.432 109.231 108.800 -0.003 0.000 2.476 5071 G HA2 0.005 3.964 3.960 -0.001 0.000 0.218 5071 G HA3 0.005 3.964 3.960 -0.001 0.000 0.218 5071 G C 0.162 175.060 174.900 -0.003 0.000 1.164 5071 G CA 2.232 47.327 45.100 -0.008 0.000 0.768 5071 G HN 0.711 nan 8.290 nan 0.000 0.560 5072 P HA -0.108 nan 4.420 nan 0.000 0.214 5072 P C 2.321 179.642 177.300 0.034 0.000 1.163 5072 P CA 1.963 65.058 63.100 -0.008 0.000 0.889 5072 P CB -0.134 31.556 31.700 -0.016 0.000 0.790 5073 S N -1.812 113.927 115.700 0.064 0.000 2.368 5073 S HA -0.128 4.342 4.470 -0.001 0.000 0.224 5073 S C 1.913 176.651 174.600 0.231 0.000 1.029 5073 S CA 1.944 60.250 58.200 0.178 0.000 0.988 5073 S CB -1.367 61.883 63.200 0.084 0.000 0.838 5073 S HN 0.125 nan 8.310 nan 0.000 0.462 5074 T N 1.823 116.445 114.554 0.113 0.000 2.720 5074 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 5074 T C 2.204 176.890 174.700 -0.024 0.000 1.037 5074 T CA 1.807 63.940 62.100 0.055 0.000 1.144 5074 T CB -0.675 68.193 68.868 -0.001 0.000 0.864 5074 T HN 0.726 nan 8.240 nan 0.000 0.444 5075 S N 1.288 116.977 115.700 -0.017 0.000 2.399 5075 S HA -0.045 4.424 4.470 -0.001 0.000 0.231 5075 S C 2.079 176.662 174.600 -0.029 0.000 1.022 5075 S CA 0.791 58.980 58.200 -0.019 0.000 0.983 5075 S CB -0.773 62.509 63.200 0.137 0.000 0.803 5075 S HN 0.517 nan 8.310 nan 0.000 0.480 5076 I N 2.225 122.762 120.570 -0.055 0.000 2.163 5076 I HA -0.131 4.039 4.170 -0.001 0.000 0.240 5076 I C 3.159 179.114 176.117 -0.269 0.000 1.081 5076 I CA 1.213 62.406 61.300 -0.179 0.000 1.353 5076 I CB -0.796 37.025 38.000 -0.299 0.000 1.054 5076 I HN 0.442 nan 8.210 nan 0.000 0.407 5077 A N 0.447 123.081 122.820 -0.310 0.000 1.883 5077 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 5077 A C 2.418 179.943 177.584 -0.098 0.000 1.186 5077 A CA 1.871 53.735 52.037 -0.287 0.000 0.624 5077 A CB -0.987 17.969 19.000 -0.073 0.000 0.822 5077 A HN 0.254 nan 8.150 nan 0.000 0.444 5078 V N 0.093 119.921 119.914 -0.142 0.000 2.358 5078 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 5078 V C 2.615 178.623 176.094 -0.143 0.000 1.047 5078 V CA 2.384 64.511 62.300 -0.288 0.000 1.035 5078 V CB -0.718 30.734 31.823 -0.618 0.000 0.658 5078 V HN 0.759 nan 8.190 nan 0.000 0.452 5079 E N 0.985 121.122 120.200 -0.105 0.000 2.051 5079 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 5079 E C 2.078 178.698 176.600 0.034 0.000 0.991 5079 E CA 1.969 58.360 56.400 -0.015 0.000 0.799 5079 E CB -0.282 29.436 29.700 0.031 0.000 0.748 5079 E HN 0.681 nan 8.360 nan 0.000 0.449 5080 E N -0.161 120.046 120.200 0.012 0.000 2.152 5080 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 5080 E C 2.273 178.908 176.600 0.058 0.000 0.983 5080 E CA 0.793 57.212 56.400 0.031 0.000 0.818 5080 E CB -0.090 29.611 29.700 0.002 0.000 0.758 5080 E HN 0.303 nan 8.360 nan 0.000 0.467 5081 L N 0.760 122.042 121.223 0.097 0.000 2.046 5081 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 5081 L C 2.617 179.592 176.870 0.175 0.000 1.077 5081 L CA 0.993 55.926 54.840 0.155 0.000 0.747 5081 L CB -0.467 41.761 42.059 0.281 0.000 0.896 5081 L HN 0.135 nan 8.230 nan 0.000 0.432 5082 A N -0.474 122.503 122.820 0.261 0.000 1.908 5082 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 5082 A C 2.215 179.862 177.584 0.105 0.000 1.181 5082 A CA 1.657 53.821 52.037 0.212 0.000 0.627 5082 A CB -0.517 18.596 19.000 0.188 0.000 0.818 5082 A HN 0.484 nan 8.150 nan 0.000 0.445 5083 Q N -0.721 119.129 119.800 0.083 0.000 2.181 5083 Q HA -0.084 4.255 4.340 -0.001 0.000 0.205 5083 Q C 1.719 177.746 176.000 0.044 0.000 0.980 5083 Q CA 1.309 57.146 55.803 0.057 0.000 0.862 5083 Q CB -0.270 28.501 28.738 0.054 0.000 0.905 5083 Q HN 0.696 nan 8.270 nan 0.000 0.429 5084 L N -1.470 119.779 121.223 0.044 0.000 2.558 5084 L HA 0.125 4.464 4.340 -0.001 0.000 0.225 5084 L C 1.194 178.072 176.870 0.014 0.000 1.128 5084 L CA 0.541 55.397 54.840 0.026 0.000 0.868 5084 L CB 0.294 42.368 42.059 0.025 0.000 1.006 5084 L HN 0.404 nan 8.230 nan 0.000 0.454 5085 G N -0.449 108.362 108.800 0.018 0.000 2.205 5085 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.180 5085 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.180 5085 G C 0.193 175.074 174.900 -0.033 0.000 1.004 5085 G CA -0.730 44.370 45.100 -0.000 0.000 0.670 5085 G HN 0.040 nan 8.290 nan 0.000 0.496 5086 I N 1.227 121.761 120.570 -0.060 0.000 2.618 5086 I HA 0.297 4.467 4.170 -0.001 0.000 0.284 5086 I C 1.325 177.338 176.117 -0.175 0.000 1.146 5086 I CA 0.286 61.454 61.300 -0.220 0.000 1.425 5086 I CB 0.967 38.700 38.000 -0.444 0.000 1.383 5086 I HN 0.099 nan 8.210 nan 0.000 0.562 5087 R N 3.013 123.390 120.500 -0.205 0.000 2.453 5087 R HA 0.193 4.533 4.340 -0.001 0.000 0.233 5087 R C -0.173 176.098 176.300 -0.049 0.000 0.895 5087 R CA 0.242 56.314 56.100 -0.047 0.000 1.028 5087 R CB 0.537 30.828 30.300 -0.015 0.000 1.255 5087 R HN 0.531 nan 8.270 nan 0.000 0.571 5088 T N 1.321 115.723 114.554 -0.255 0.000 2.841 5088 T HA 0.585 4.934 4.350 -0.001 0.000 0.285 5088 T C -1.025 173.461 174.700 -0.356 0.000 0.991 5088 T CA -0.302 61.710 62.100 -0.146 0.000 0.966 5088 T CB 1.270 70.086 68.868 -0.087 0.000 0.962 5088 T HN -0.174 nan 8.240 nan 0.000 0.438 5089 F N 2.547 122.493 119.950 -0.007 0.000 2.493 5089 F HA 0.587 5.114 4.527 0.000 0.000 0.329 5089 F C -0.294 175.502 175.800 -0.008 0.000 1.126 5089 F CA -1.129 56.866 58.000 -0.008 0.000 0.937 5089 F CB 1.413 40.403 39.000 -0.017 0.000 1.146 5089 F HN 0.234 nan 8.300 nan 0.000 0.442 5090 L N 4.184 125.490 121.223 0.139 0.000 2.318 5090 L HA 0.516 4.855 4.340 -0.001 0.000 0.277 5090 L C -0.035 176.885 176.870 0.084 0.000 1.008 5090 L CA -0.657 54.233 54.840 0.084 0.000 0.846 5090 L CB 1.660 43.739 42.059 0.033 0.000 1.220 5090 L HN 0.596 nan 8.230 nan 0.000 0.423 5091 R N 3.709 124.255 120.500 0.076 0.000 2.390 5091 R HA 0.568 4.907 4.340 -0.001 0.000 0.291 5091 R C -0.965 175.358 176.300 0.038 0.000 1.070 5091 R CA -0.289 55.846 56.100 0.058 0.000 1.014 5091 R CB 1.185 31.511 30.300 0.044 0.000 1.007 5091 R HN 0.651 nan 8.270 nan 0.000 0.466 5092 I N 3.675 124.265 120.570 0.034 0.000 2.466 5092 I HA 0.582 4.752 4.170 -0.001 0.000 0.289 5092 I C -0.764 175.366 176.117 0.022 0.000 1.026 5092 I CA -0.346 60.968 61.300 0.023 0.000 1.078 5092 I CB 1.791 39.801 38.000 0.016 0.000 1.249 5092 I HN 0.805 nan 8.210 nan 0.000 0.429 5093 G N 3.800 112.612 108.800 0.021 0.000 2.798 5093 G HA2 0.687 4.647 3.960 -0.001 0.000 0.286 5093 G HA3 0.687 4.647 3.960 -0.001 0.000 0.286 5093 G C -1.121 173.793 174.900 0.022 0.000 1.389 5093 G CA -0.544 44.569 45.100 0.021 0.000 0.894 5093 G HN 0.555 nan 8.290 nan 0.000 0.488 5094 T N -2.522 112.047 114.554 0.024 0.000 2.918 5094 T HA 0.762 5.111 4.350 -0.001 0.000 0.286 5094 T C -0.364 174.358 174.700 0.036 0.000 1.026 5094 T CA -0.730 61.387 62.100 0.028 0.000 1.031 5094 T CB 2.098 70.981 68.868 0.025 0.000 1.046 5094 T HN 0.743 nan 8.240 nan 0.000 0.479 5095 T N -0.333 114.242 114.554 0.035 0.000 2.821 5095 T HA 0.676 5.025 4.350 -0.001 0.000 0.306 5095 T C -0.731 173.988 174.700 0.032 0.000 1.313 5095 T CA -0.504 61.619 62.100 0.038 0.000 1.012 5095 T CB 1.455 70.339 68.868 0.027 0.000 1.298 5095 T HN 1.128 nan 8.240 nan 0.000 0.502 5096 G N 1.397 110.218 108.800 0.035 0.000 2.437 5096 G HA2 0.647 4.607 3.960 -0.001 0.000 0.315 5096 G HA3 0.647 4.607 3.960 -0.001 0.000 0.315 5096 G C -0.061 174.847 174.900 0.014 0.000 1.210 5096 G CA -0.207 44.909 45.100 0.026 0.000 0.943 5096 G HN 0.949 nan 8.290 nan 0.000 0.471 5097 A N 2.198 125.009 122.820 -0.014 0.000 2.407 5097 A HA 0.528 4.847 4.320 -0.001 0.000 0.248 5097 A C 1.158 178.713 177.584 -0.048 0.000 1.082 5097 A CA -0.305 51.701 52.037 -0.051 0.000 0.785 5097 A CB 0.266 19.222 19.000 -0.074 0.000 1.020 5097 A HN 1.313 nan 8.150 nan 0.000 0.489 5098 I N -2.235 118.283 120.570 -0.086 0.000 4.154 5098 I HA 0.230 4.399 4.170 -0.001 0.000 0.334 5098 I C -0.117 175.959 176.117 -0.068 0.000 1.371 5098 I CA -0.268 60.990 61.300 -0.070 0.000 1.110 5098 I CB 0.213 38.136 38.000 -0.127 0.000 1.085 5098 I HN 0.332 nan 8.210 nan 0.000 0.398 5099 Q N 2.225 121.971 119.800 -0.091 0.000 2.257 5099 Q HA 0.345 4.684 4.340 -0.001 0.000 0.255 5099 Q C -1.819 174.109 176.000 -0.121 0.000 0.920 5099 Q CA -1.967 53.781 55.803 -0.091 0.000 0.927 5099 Q CB 1.636 30.316 28.738 -0.096 0.000 1.229 5099 Q HN 0.019 nan 8.270 nan 0.000 0.433 5100 P HA -0.156 nan 4.420 nan 0.000 0.216 5100 P C 0.413 177.482 177.300 -0.384 0.000 1.150 5100 P CA 1.487 64.411 63.100 -0.294 0.000 0.843 5100 P CB 0.290 31.746 31.700 -0.407 0.000 0.787 5101 H N -1.930 117.112 119.070 -0.047 0.000 2.505 5101 H HA 0.284 4.839 4.556 -0.001 0.000 0.289 5101 H C 0.552 175.821 175.328 -0.099 0.000 1.052 5101 H CA -0.162 55.864 56.048 -0.038 0.000 1.156 5101 H CB -0.141 29.621 29.762 -0.001 0.000 1.507 5101 H HN 0.218 nan 8.280 nan 0.000 0.548 5102 I N 2.454 122.949 120.570 -0.124 0.000 2.307 5102 I HA 0.089 4.258 4.170 -0.001 0.000 0.289 5102 I C -0.078 175.984 176.117 -0.090 0.000 1.021 5102 I CA -0.490 60.654 61.300 -0.260 0.000 1.224 5102 I CB 0.765 38.524 38.000 -0.401 0.000 1.376 5102 I HN 0.010 nan 8.210 nan 0.000 0.470 5103 N N 5.152 123.849 118.700 -0.005 0.000 2.477 5103 N HA 0.368 5.107 4.740 -0.001 0.000 0.284 5103 N C -0.403 175.117 175.510 0.016 0.000 1.182 5103 N CA -0.647 52.412 53.050 0.016 0.000 0.949 5103 N CB 1.878 40.392 38.487 0.045 0.000 1.204 5103 N HN 0.129 nan 8.380 nan 0.000 0.526 5104 V N 0.636 120.555 119.914 0.008 0.000 2.694 5104 V HA 0.193 4.313 4.120 -0.001 0.000 0.306 5104 V C 1.555 177.651 176.094 0.004 0.000 1.054 5104 V CA 1.338 63.641 62.300 0.006 0.000 1.161 5104 V CB 0.054 31.879 31.823 0.003 0.000 0.916 5104 V HN 1.060 nan 8.190 nan 0.000 0.490 5105 G N 3.403 112.203 108.800 -0.001 0.000 2.195 5105 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.246 5105 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.246 5105 G C -0.058 174.837 174.900 -0.008 0.000 0.984 5105 G CA 0.089 45.174 45.100 -0.024 0.000 0.633 5105 G HN 0.689 nan 8.290 nan 0.000 0.525 5106 D N -0.079 120.344 120.400 0.039 0.000 2.357 5106 D HA 0.518 5.158 4.640 -0.001 0.000 0.242 5106 D C 0.467 176.819 176.300 0.085 0.000 1.153 5106 D CA -0.004 54.052 54.000 0.094 0.000 0.918 5106 D CB 1.712 42.639 40.800 0.212 0.000 1.181 5106 D HN 0.171 nan 8.370 nan 0.000 0.435 5107 V N 2.079 122.050 119.914 0.095 0.000 2.459 5107 V HA 0.352 4.471 4.120 -0.001 0.000 0.295 5107 V C -0.064 176.090 176.094 0.100 0.000 1.029 5107 V CA -0.724 61.620 62.300 0.073 0.000 0.874 5107 V CB 1.303 33.154 31.823 0.046 0.000 0.985 5107 V HN 0.272 nan 8.190 nan 0.000 0.438 5108 L N 5.361 126.630 121.223 0.078 0.000 2.313 5108 L HA 0.654 4.994 4.340 -0.001 0.000 0.283 5108 L C -0.679 176.217 176.870 0.043 0.000 1.013 5108 L CA -0.809 54.076 54.840 0.076 0.000 0.816 5108 L CB 1.912 44.002 42.059 0.052 0.000 1.236 5108 L HN 0.316 nan 8.230 nan 0.000 0.419 5109 V N 1.735 121.672 119.914 0.038 0.000 2.370 5109 V HA 0.318 4.438 4.120 -0.001 0.000 0.283 5109 V C 0.220 176.323 176.094 0.016 0.000 1.023 5109 V CA -0.404 61.907 62.300 0.018 0.000 0.857 5109 V CB 1.769 33.594 31.823 0.004 0.000 0.985 5109 V HN 0.742 nan 8.190 nan 0.000 0.443 5110 T N 3.329 117.888 114.554 0.009 0.000 2.743 5110 T HA 0.214 4.563 4.350 -0.001 0.000 0.293 5110 T C 1.306 176.010 174.700 0.007 0.000 0.945 5110 T CA 0.142 62.244 62.100 0.003 0.000 1.030 5110 T CB 1.222 70.087 68.868 -0.005 0.000 0.912 5110 T HN 0.959 nan 8.240 nan 0.000 0.483 5111 T N 0.720 115.280 114.554 0.010 0.000 2.937 5111 T HA 0.473 4.822 4.350 -0.001 0.000 0.260 5111 T C 0.739 175.447 174.700 0.014 0.000 1.051 5111 T CA 0.291 62.403 62.100 0.021 0.000 1.141 5111 T CB 0.159 69.043 68.868 0.028 0.000 0.879 5111 T HN 0.762 nan 8.240 nan 0.000 0.459 5112 A N -0.061 122.758 122.820 -0.003 0.000 2.586 5112 A HA 0.668 4.987 4.320 -0.001 0.000 0.291 5112 A C -1.094 176.469 177.584 -0.034 0.000 1.062 5112 A CA -0.850 51.180 52.037 -0.012 0.000 0.666 5112 A CB 1.180 20.171 19.000 -0.015 0.000 1.281 5112 A HN 0.197 nan 8.150 nan 0.000 0.421 5113 S N -0.217 115.460 115.700 -0.039 0.000 2.513 5113 S HA 0.591 5.061 4.470 -0.001 0.000 0.299 5113 S C -0.342 174.200 174.600 -0.095 0.000 1.087 5113 S CA -0.555 57.602 58.200 -0.071 0.000 1.012 5113 S CB 1.672 64.841 63.200 -0.051 0.000 1.044 5113 S HN 0.917 nan 8.310 nan 0.000 0.485 5114 V N 3.357 123.161 119.914 -0.183 0.000 2.521 5114 V HA 0.170 4.289 4.120 -0.001 0.000 0.286 5114 V C 0.618 176.621 176.094 -0.151 0.000 1.034 5114 V CA 0.044 62.194 62.300 -0.249 0.000 1.045 5114 V CB -0.086 31.377 31.823 -0.600 0.000 0.974 5114 V HN 0.705 nan 8.190 nan 0.000 0.480 5115 R N 5.260 125.723 120.500 -0.062 0.000 2.891 5115 R HA 0.337 4.677 4.340 -0.001 0.000 0.248 5115 R C -0.059 176.273 176.300 0.053 0.000 1.439 5115 R CA -0.144 55.962 56.100 0.010 0.000 1.288 5115 R CB 0.042 30.372 30.300 0.050 0.000 1.212 5115 R HN 0.667 nan 8.270 nan 0.000 0.605 5116 L N 2.110 123.370 121.223 0.061 0.000 2.912 5116 L HA 0.147 4.487 4.340 -0.001 0.000 0.240 5116 L C 0.222 177.176 176.870 0.141 0.000 1.262 5116 L CA -0.283 54.663 54.840 0.176 0.000 1.058 5116 L CB -0.669 41.543 42.059 0.256 0.000 1.383 5116 L HN 0.484 nan 8.230 nan 0.000 0.512 5117 D N -1.332 119.125 120.400 0.096 0.000 2.467 5117 D HA 0.305 4.944 4.640 -0.001 0.000 0.245 5117 D C 0.750 177.096 176.300 0.077 0.000 1.038 5117 D CA -0.403 53.638 54.000 0.068 0.000 1.038 5117 D CB 1.944 42.767 40.800 0.037 0.000 1.278 5117 D HN -0.060 nan 8.370 nan 0.000 0.564 5118 G N -0.963 107.864 108.800 0.046 0.000 2.673 5118 G HA2 0.205 4.165 3.960 -0.001 0.000 0.208 5118 G HA3 0.205 4.165 3.960 -0.001 0.000 0.208 5118 G C 1.310 176.197 174.900 -0.020 0.000 1.128 5118 G CA 0.606 45.734 45.100 0.046 0.000 0.805 5118 G HN 0.615 nan 8.290 nan 0.000 0.526 5119 A N 1.767 124.527 122.820 -0.100 0.000 1.969 5119 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 5119 A C 2.686 180.340 177.584 0.117 0.000 1.169 5119 A CA 2.364 54.294 52.037 -0.178 0.000 0.635 5119 A CB -0.708 18.246 19.000 -0.077 0.000 0.810 5119 A HN 0.709 nan 8.150 nan 0.000 0.445 5120 S N 0.297 116.085 115.700 0.147 0.000 2.383 5120 S HA -0.148 4.321 4.470 -0.001 0.000 0.229 5120 S C 1.708 176.457 174.600 0.247 0.000 1.030 5120 S CA 1.580 59.909 58.200 0.214 0.000 1.002 5120 S CB -0.770 62.503 63.200 0.122 0.000 0.829 5120 S HN 0.450 nan 8.310 nan 0.000 0.467 5121 L N 0.720 122.067 121.223 0.206 0.000 2.456 5121 L HA 0.022 4.362 4.340 -0.001 0.000 0.224 5121 L C 2.282 179.250 176.870 0.165 0.000 1.148 5121 L CA 0.976 55.925 54.840 0.182 0.000 0.825 5121 L CB -0.621 41.543 42.059 0.174 0.000 0.937 5121 L HN 0.506 nan 8.230 nan 0.000 0.450 5122 H N -1.896 117.124 119.070 -0.084 0.000 2.547 5122 H HA 0.030 4.586 4.556 -0.001 0.000 0.266 5122 H C 1.252 176.209 175.328 -0.618 0.000 0.988 5122 H CA 0.513 56.356 56.048 -0.342 0.000 1.147 5122 H CB 0.450 29.946 29.762 -0.444 0.000 1.365 5122 H HN 0.347 nan 8.280 nan 0.000 0.589 5123 F N -0.228 119.741 119.950 0.031 0.000 2.667 5123 F HA 0.421 4.948 4.527 -0.000 0.000 0.288 5123 F C 0.898 176.608 175.800 -0.150 0.000 1.086 5123 F CA -0.033 57.926 58.000 -0.068 0.000 1.297 5123 F CB 0.961 39.905 39.000 -0.093 0.000 1.059 5123 F HN -0.047 nan 8.300 nan 0.000 0.624 5124 A N 0.435 123.276 122.820 0.035 0.000 2.574 5124 A HA 0.653 4.973 4.320 -0.001 0.000 0.297 5124 A C -2.780 174.824 177.584 0.034 0.000 1.062 5124 A CA -1.502 50.483 52.037 -0.086 0.000 0.686 5124 A CB 0.778 19.553 19.000 -0.376 0.000 1.285 5124 A HN -0.178 nan 8.150 nan 0.000 0.403 5125 P HA 0.141 nan 4.420 nan 0.000 0.272 5125 P C 0.804 178.183 177.300 0.132 0.000 1.240 5125 P CA -0.279 62.870 63.100 0.081 0.000 0.791 5125 P CB 0.478 32.221 31.700 0.072 0.000 0.978 5126 M N 1.126 120.791 119.600 0.108 0.000 2.267 5126 M HA -0.178 4.301 4.480 -0.001 0.000 0.263 5126 M C 1.405 177.778 176.300 0.123 0.000 1.063 5126 M CA 1.914 57.282 55.300 0.113 0.000 1.090 5126 M CB -1.292 31.360 32.600 0.086 0.000 1.392 5126 M HN 0.291 nan 8.290 nan 0.000 0.422 5127 E N -0.915 119.357 120.200 0.120 0.000 2.204 5127 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 5127 E C 0.305 176.974 176.600 0.114 0.000 0.990 5127 E CA 0.510 56.969 56.400 0.099 0.000 0.821 5127 E CB -0.546 29.204 29.700 0.085 0.000 0.750 5127 E HN 0.481 nan 8.360 nan 0.000 0.477 5128 F N 2.749 122.717 119.950 0.031 0.000 2.495 5128 F HA 0.169 4.695 4.527 -0.001 0.000 0.365 5128 F C -2.007 173.808 175.800 0.026 0.000 1.090 5128 F CA -2.943 55.075 58.000 0.030 0.000 1.235 5128 F CB 0.608 39.632 39.000 0.039 0.000 1.119 5128 F HN -0.131 nan 8.300 nan 0.000 0.562 5129 P HA 0.155 nan 4.420 nan 0.000 0.281 5129 P C -1.214 176.111 177.300 0.041 0.000 1.252 5129 P CA -0.395 62.624 63.100 -0.134 0.000 0.778 5129 P CB 1.215 32.772 31.700 -0.240 0.000 0.895 5130 A N 4.045 126.915 122.820 0.082 0.000 3.026 5130 A HA 0.251 4.571 4.320 -0.001 0.000 0.272 5130 A C 0.282 177.891 177.584 0.042 0.000 1.782 5130 A CA -0.271 51.821 52.037 0.092 0.000 1.451 5130 A CB -0.996 18.037 19.000 0.054 0.000 1.081 5130 A HN 0.472 nan 8.150 nan 0.000 0.611 5131 V N 1.785 121.726 119.914 0.046 0.000 2.532 5131 V HA 0.707 4.827 4.120 -0.001 0.000 0.295 5131 V C 0.603 176.725 176.094 0.045 0.000 1.041 5131 V CA -0.238 62.075 62.300 0.022 0.000 0.926 5131 V CB 1.414 33.227 31.823 -0.017 0.000 0.992 5131 V HN 0.903 nan 8.190 nan 0.000 0.457 5132 A N 4.259 127.103 122.820 0.041 0.000 2.351 5132 A HA 0.406 4.725 4.320 -0.001 0.000 0.257 5132 A C 0.045 177.673 177.584 0.074 0.000 1.087 5132 A CA -0.186 51.880 52.037 0.049 0.000 0.798 5132 A CB 0.191 19.212 19.000 0.035 0.000 1.033 5132 A HN 1.041 nan 8.150 nan 0.000 0.488 5133 D N 0.170 120.616 120.400 0.078 0.000 2.424 5133 D HA 0.132 4.772 4.640 -0.001 0.000 0.244 5133 D C 0.663 177.033 176.300 0.115 0.000 1.134 5133 D CA -0.086 53.976 54.000 0.103 0.000 0.881 5133 D CB 0.193 41.047 40.800 0.089 0.000 1.191 5133 D HN 0.385 nan 8.370 nan 0.000 0.445 5134 F N 4.055 124.015 119.950 0.016 0.000 2.146 5134 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 5134 F C 2.020 177.826 175.800 0.011 0.000 1.096 5134 F CA 1.656 59.662 58.000 0.010 0.000 1.275 5134 F CB -0.398 38.606 39.000 0.006 0.000 1.008 5134 F HN 0.489 nan 8.300 nan 0.000 0.480 5135 A N -0.468 122.329 122.820 -0.038 0.000 1.902 5135 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 5135 A C 2.354 179.847 177.584 -0.152 0.000 1.181 5135 A CA 1.814 53.773 52.037 -0.131 0.000 0.623 5135 A CB -1.669 17.338 19.000 0.012 0.000 0.818 5135 A HN 0.574 nan 8.150 nan 0.000 0.443 5136 C N -1.171 118.083 119.300 -0.077 0.000 2.453 5136 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 5136 C C 3.057 177.991 174.990 -0.093 0.000 1.262 5136 C CA 1.505 60.489 59.018 -0.057 0.000 1.718 5136 C CB -1.500 26.239 27.740 -0.002 0.000 2.031 5136 C HN 0.652 nan 8.230 nan 0.000 0.480 5137 T N 0.687 115.173 114.554 -0.113 0.000 2.684 5137 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 5137 T C 1.772 176.353 174.700 -0.197 0.000 1.036 5137 T CA 2.225 64.252 62.100 -0.121 0.000 1.148 5137 T CB -0.652 68.167 68.868 -0.082 0.000 0.863 5137 T HN 0.592 nan 8.240 nan 0.000 0.436 5138 T N 2.114 116.443 114.554 -0.375 0.000 2.635 5138 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 5138 T C 2.409 176.988 174.700 -0.202 0.000 1.040 5138 T CA 1.417 63.288 62.100 -0.382 0.000 1.156 5138 T CB -0.709 67.787 68.868 -0.620 0.000 0.863 5138 T HN 0.465 nan 8.240 nan 0.000 0.430 5139 A N 0.980 123.701 122.820 -0.165 0.000 1.908 5139 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 5139 A C 2.339 179.880 177.584 -0.073 0.000 1.181 5139 A CA 1.382 53.360 52.037 -0.098 0.000 0.627 5139 A CB -0.879 18.075 19.000 -0.077 0.000 0.818 5139 A HN 0.489 nan 8.150 nan 0.000 0.445 5140 L N -0.840 120.341 121.223 -0.070 0.000 2.027 5140 L HA -0.143 4.196 4.340 -0.001 0.000 0.206 5140 L C 2.547 179.391 176.870 -0.044 0.000 1.074 5140 L CA 1.043 55.855 54.840 -0.046 0.000 0.745 5140 L CB -0.569 41.469 42.059 -0.035 0.000 0.898 5140 L HN 0.240 nan 8.230 nan 0.000 0.433 5141 V N -0.114 119.765 119.914 -0.059 0.000 2.295 5141 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 5141 V C 2.390 178.456 176.094 -0.047 0.000 1.049 5141 V CA 1.847 64.117 62.300 -0.051 0.000 1.024 5141 V CB -0.452 31.335 31.823 -0.060 0.000 0.648 5141 V HN 0.457 nan 8.190 nan 0.000 0.447 5142 E N 0.128 120.294 120.200 -0.057 0.000 2.072 5142 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 5142 E C 2.327 178.906 176.600 -0.034 0.000 0.985 5142 E CA 1.215 57.587 56.400 -0.045 0.000 0.801 5142 E CB -0.321 29.347 29.700 -0.053 0.000 0.750 5142 E HN 0.600 nan 8.360 nan 0.000 0.452 5143 A N 1.594 124.393 122.820 -0.035 0.000 1.902 5143 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 5143 A C 2.402 179.975 177.584 -0.017 0.000 1.181 5143 A CA 1.686 53.708 52.037 -0.026 0.000 0.623 5143 A CB -0.611 18.373 19.000 -0.027 0.000 0.818 5143 A HN 0.292 nan 8.150 nan 0.000 0.443 5144 A N -0.265 122.545 122.820 -0.016 0.000 1.902 5144 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 5144 A C 2.115 179.695 177.584 -0.007 0.000 1.181 5144 A CA 1.886 53.920 52.037 -0.005 0.000 0.623 5144 A CB -0.409 18.586 19.000 -0.009 0.000 0.818 5144 A HN 0.536 nan 8.150 nan 0.000 0.443 5145 K N 0.237 120.627 120.400 -0.018 0.000 2.148 5145 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 5145 K C 2.318 178.911 176.600 -0.012 0.000 1.050 5145 K CA 1.382 57.658 56.287 -0.018 0.000 0.942 5145 K CB -0.156 32.330 32.500 -0.023 0.000 0.724 5145 K HN 0.640 nan 8.250 nan 0.000 0.446 5146 S N 1.254 116.947 115.700 -0.013 0.000 2.447 5146 S HA -0.114 4.356 4.470 -0.001 0.000 0.233 5146 S C 1.790 176.386 174.600 -0.006 0.000 1.006 5146 S CA 1.032 59.225 58.200 -0.011 0.000 0.957 5146 S CB -0.530 62.661 63.200 -0.016 0.000 0.773 5146 S HN 0.466 nan 8.310 nan 0.000 0.507 5147 I N -3.171 117.400 120.570 0.002 0.000 4.018 5147 I HA 0.605 4.775 4.170 -0.001 0.000 0.337 5147 I C 1.252 177.392 176.117 0.038 0.000 1.327 5147 I CA 0.103 61.412 61.300 0.015 0.000 1.100 5147 I CB -0.066 37.940 38.000 0.010 0.000 1.025 5147 I HN 0.269 nan 8.210 nan 0.000 0.396 5148 G N 1.697 110.510 108.800 0.021 0.000 2.147 5148 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 5148 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 5148 G C 0.436 175.346 174.900 0.018 0.000 1.005 5148 G CA 0.056 45.165 45.100 0.015 0.000 0.713 5148 G HN 0.972 nan 8.290 nan 0.000 0.515 5149 A N -0.164 122.673 122.820 0.028 0.000 2.425 5149 A HA 0.628 4.947 4.320 -0.001 0.000 0.242 5149 A C 0.910 178.478 177.584 -0.026 0.000 1.077 5149 A CA 1.058 53.105 52.037 0.017 0.000 0.781 5149 A CB 0.327 19.352 19.000 0.042 0.000 1.020 5149 A HN 0.864 nan 8.150 nan 0.000 0.494 5150 T N 2.838 117.369 114.554 -0.039 0.000 2.727 5150 T HA 0.418 4.767 4.350 -0.001 0.000 0.295 5150 T C 0.036 174.655 174.700 -0.135 0.000 0.915 5150 T CA 0.414 62.462 62.100 -0.088 0.000 1.066 5150 T CB -0.053 68.788 68.868 -0.044 0.000 0.891 5150 T HN 0.626 nan 8.240 nan 0.000 0.516 5151 T N 4.621 119.032 114.554 -0.238 0.000 2.829 5151 T HA 0.387 4.736 4.350 -0.001 0.000 0.280 5151 T C -0.516 173.947 174.700 -0.395 0.000 0.999 5151 T CA -0.792 61.190 62.100 -0.196 0.000 0.983 5151 T CB 0.847 69.661 68.868 -0.091 0.000 0.968 5151 T HN 0.538 nan 8.240 nan 0.000 0.446 5152 H N 1.204 120.275 119.070 0.002 0.000 2.529 5152 H HA 0.546 5.102 4.556 -0.001 0.000 0.348 5152 H C -0.943 174.384 175.328 -0.001 0.000 1.079 5152 H CA -0.586 55.464 56.048 0.003 0.000 1.198 5152 H CB 1.827 31.592 29.762 0.005 0.000 1.521 5152 H HN 0.273 nan 8.280 nan 0.000 0.514 5153 V N 2.379 122.349 119.914 0.094 0.000 2.448 5153 V HA 0.703 4.822 4.120 -0.001 0.000 0.295 5153 V C 0.574 176.699 176.094 0.051 0.000 1.025 5153 V CA -0.186 62.145 62.300 0.052 0.000 0.859 5153 V CB 1.298 33.136 31.823 0.026 0.000 0.988 5153 V HN 1.120 nan 8.190 nan 0.000 0.431 5154 G N 3.301 112.122 108.800 0.034 0.000 2.404 5154 G HA2 0.336 4.295 3.960 -0.001 0.000 0.253 5154 G HA3 0.336 4.295 3.960 -0.001 0.000 0.253 5154 G C -1.417 173.482 174.900 -0.002 0.000 1.253 5154 G CA -0.343 44.770 45.100 0.020 0.000 0.917 5154 G HN 0.540 nan 8.290 nan 0.000 0.480 5155 V N 0.847 120.750 119.914 -0.019 0.000 2.567 5155 V HA 0.684 4.803 4.120 -0.001 0.000 0.289 5155 V C 0.229 176.272 176.094 -0.085 0.000 1.049 5155 V CA -0.101 62.170 62.300 -0.049 0.000 0.969 5155 V CB 1.386 33.178 31.823 -0.052 0.000 0.995 5155 V HN 0.793 nan 8.190 nan 0.000 0.471 5156 T N 3.393 117.884 114.554 -0.106 0.000 2.841 5156 T HA 0.658 5.007 4.350 -0.001 0.000 0.283 5156 T C -0.136 174.443 174.700 -0.201 0.000 1.000 5156 T CA -0.302 61.717 62.100 -0.134 0.000 0.977 5156 T CB 1.662 70.484 68.868 -0.077 0.000 0.979 5156 T HN 0.914 nan 8.240 nan 0.000 0.446 5157 A N 2.198 124.849 122.820 -0.282 0.000 2.276 5157 A HA 0.641 4.961 4.320 -0.001 0.000 0.300 5157 A C 0.317 177.850 177.584 -0.084 0.000 1.235 5157 A CA -0.457 51.382 52.037 -0.332 0.000 0.867 5157 A CB 0.439 19.083 19.000 -0.593 0.000 1.137 5157 A HN 0.630 nan 8.150 nan 0.000 0.527 5158 S N 1.966 117.622 115.700 -0.074 0.000 2.498 5158 S HA 0.532 5.001 4.470 -0.001 0.000 0.324 5158 S C -0.204 174.402 174.600 0.009 0.000 1.071 5158 S CA -0.339 57.854 58.200 -0.012 0.000 1.113 5158 S CB 0.439 63.625 63.200 -0.023 0.000 0.976 5158 S HN 0.963 nan 8.310 nan 0.000 0.462 5159 S N 3.258 118.963 115.700 0.009 0.000 2.472 5159 S HA 0.361 4.830 4.470 -0.001 0.000 0.303 5159 S C 0.429 175.004 174.600 -0.041 0.000 1.099 5159 S CA -0.622 57.559 58.200 -0.033 0.000 1.077 5159 S CB 1.185 64.295 63.200 -0.150 0.000 1.031 5159 S HN 0.713 nan 8.310 nan 0.000 0.487 5160 D N 2.081 122.464 120.400 -0.028 0.000 2.371 5160 D HA 0.081 4.721 4.640 -0.001 0.000 0.221 5160 D C 0.808 177.087 176.300 -0.035 0.000 0.986 5160 D CA 0.897 54.887 54.000 -0.016 0.000 0.899 5160 D CB 0.149 40.957 40.800 0.013 0.000 0.902 5160 D HN 0.720 nan 8.370 nan 0.000 0.530 5161 T N -3.988 110.508 114.554 -0.096 0.000 2.916 5161 T HA 0.307 4.656 4.350 -0.001 0.000 0.292 5161 T C 0.496 175.125 174.700 -0.118 0.000 1.055 5161 T CA -0.897 61.159 62.100 -0.073 0.000 1.009 5161 T CB 1.274 70.086 68.868 -0.092 0.000 1.118 5161 T HN -0.105 nan 8.240 nan 0.000 0.497 5162 F N -0.105 119.702 119.950 -0.240 0.000 2.473 5162 F HA 0.223 4.749 4.527 -0.001 0.000 0.294 5162 F C 0.890 176.335 175.800 -0.591 0.000 1.103 5162 F CA 0.598 58.338 58.000 -0.434 0.000 1.442 5162 F CB 0.037 38.727 39.000 -0.517 0.000 1.097 5162 F HN 0.676 nan 8.300 nan 0.000 0.547 5163 Y N 0.591 120.819 120.300 -0.119 0.000 2.503 5163 Y HA 0.172 4.721 4.550 -0.001 0.000 0.236 5163 Y C -0.535 175.172 175.900 -0.322 0.000 1.047 5163 Y CA 0.263 58.248 58.100 -0.192 0.000 1.267 5163 Y CB -1.814 36.626 38.460 -0.033 0.000 1.093 5163 Y HN -0.256 nan 8.280 nan 0.000 0.490 5164 P HA -0.091 nan 4.420 nan 0.000 0.218 5164 P C 1.447 178.439 177.300 -0.514 0.000 1.149 5164 P CA 2.142 65.089 63.100 -0.254 0.000 0.817 5164 P CB -0.220 31.396 31.700 -0.140 0.000 0.785 5165 G N -0.026 108.351 108.800 -0.705 0.000 2.509 5165 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.218 5165 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.218 5165 G C 1.350 175.765 174.900 -0.807 0.000 1.124 5165 G CA 0.284 44.664 45.100 -1.199 0.000 0.776 5165 G HN 0.373 nan 8.290 nan 0.000 0.547 5166 Q N -0.580 118.760 119.800 -0.767 0.000 2.188 5166 Q HA 0.205 4.545 4.340 -0.001 0.000 0.212 5166 Q C 0.031 175.689 176.000 -0.570 0.000 0.846 5166 Q CA -0.279 54.843 55.803 -1.135 0.000 0.989 5166 Q CB 0.495 28.443 28.738 -1.316 0.000 1.114 5166 Q HN 0.572 nan 8.270 nan 0.000 0.488 5167 E N 1.595 121.583 120.200 -0.352 0.000 2.269 5167 E HA -0.238 4.112 4.350 -0.001 0.000 0.223 5167 E C -0.832 175.574 176.600 -0.323 0.000 1.244 5167 E CA 0.168 56.407 56.400 -0.268 0.000 0.713 5167 E CB -0.324 29.372 29.700 -0.007 0.000 1.178 5167 E HN 0.329 nan 8.360 nan 0.000 0.370 5168 R N -0.050 120.249 120.500 -0.335 0.000 2.297 5168 R HA 0.198 4.538 4.340 -0.001 0.000 0.308 5168 R C 0.255 176.418 176.300 -0.228 0.000 1.029 5168 R CA -0.106 55.891 56.100 -0.173 0.000 0.929 5168 R CB 0.490 30.746 30.300 -0.075 0.000 1.046 5168 R HN 0.206 nan 8.270 nan 0.000 0.461 5169 Y N 0.052 120.380 120.300 0.046 0.000 2.444 5169 Y HA 0.004 4.553 4.550 -0.001 0.000 0.249 5169 Y C 0.687 176.608 175.900 0.034 0.000 1.134 5169 Y CA -0.299 57.821 58.100 0.035 0.000 1.261 5169 Y CB 0.573 39.045 38.460 0.020 0.000 1.143 5169 Y HN 0.545 nan 8.280 nan 0.000 0.523 5170 D N 1.452 121.962 120.400 0.182 0.000 2.885 5170 D HA 0.024 4.664 4.640 -0.001 0.000 0.234 5170 D C 0.221 176.571 176.300 0.084 0.000 1.129 5170 D CA 0.294 54.373 54.000 0.132 0.000 0.991 5170 D CB -0.384 40.500 40.800 0.141 0.000 1.137 5170 D HN 0.238 nan 8.370 nan 0.000 0.459 5171 T N -4.035 110.541 114.554 0.036 0.000 2.858 5171 T HA 0.209 4.559 4.350 -0.001 0.000 0.285 5171 T C 0.896 175.595 174.700 -0.002 0.000 1.052 5171 T CA -0.965 61.103 62.100 -0.053 0.000 1.009 5171 T CB 1.260 70.073 68.868 -0.092 0.000 1.241 5171 T HN 0.085 nan 8.240 nan 0.000 0.542 5172 Y N 1.486 121.714 120.300 -0.120 0.000 2.081 5172 Y HA -0.189 4.361 4.550 -0.001 0.000 0.280 5172 Y C 2.801 178.680 175.900 -0.036 0.000 1.163 5172 Y CA 2.811 60.867 58.100 -0.073 0.000 1.135 5172 Y CB -0.347 38.062 38.460 -0.086 0.000 0.970 5172 Y HN 0.754 nan 8.280 nan 0.000 0.498 5173 S N -0.958 114.649 115.700 -0.154 0.000 2.446 5173 S HA 0.114 4.584 4.470 -0.001 0.000 0.225 5173 S C 1.851 176.394 174.600 -0.095 0.000 1.016 5173 S CA 0.629 58.712 58.200 -0.195 0.000 0.943 5173 S CB -0.512 62.664 63.200 -0.040 0.000 0.786 5173 S HN 1.000 nan 8.310 nan 0.000 0.508 5174 G N 2.072 110.860 108.800 -0.020 0.000 2.166 5174 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 5174 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 5174 G C 0.043 175.046 174.900 0.172 0.000 0.986 5174 G CA 0.570 45.715 45.100 0.076 0.000 0.683 5174 G HN 1.035 nan 8.290 nan 0.000 0.527 5175 R N -1.311 119.251 120.500 0.102 0.000 2.778 5175 R HA 0.799 5.138 4.340 -0.001 0.000 0.277 5175 R C -1.031 175.300 176.300 0.051 0.000 0.977 5175 R CA -0.983 55.196 56.100 0.132 0.000 0.950 5175 R CB 2.238 32.584 30.300 0.077 0.000 1.165 5175 R HN 0.226 nan 8.270 nan 0.000 0.474 5176 V N 3.271 123.231 119.914 0.076 0.000 2.531 5176 V HA 0.230 4.349 4.120 -0.001 0.000 0.301 5176 V C 0.028 176.179 176.094 0.097 0.000 1.034 5176 V CA -1.053 61.242 62.300 -0.009 0.000 0.865 5176 V CB 1.734 33.429 31.823 -0.214 0.000 0.995 5176 V HN 0.719 nan 8.190 nan 0.000 0.424 5177 V N 6.010 125.994 119.914 0.117 0.000 2.928 5177 V HA -0.011 4.108 4.120 -0.001 0.000 0.307 5177 V C 1.918 178.082 176.094 0.117 0.000 1.105 5177 V CA 0.941 63.318 62.300 0.127 0.000 1.223 5177 V CB 0.777 32.696 31.823 0.159 0.000 0.930 5177 V HN 0.991 nan 8.190 nan 0.000 0.499 5178 R N 3.827 124.366 120.500 0.065 0.000 2.134 5178 R HA -0.238 4.101 4.340 -0.001 0.000 0.248 5178 R C 2.305 178.592 176.300 -0.022 0.000 1.143 5178 R CA 2.600 58.716 56.100 0.027 0.000 0.957 5178 R CB -0.382 29.923 30.300 0.008 0.000 0.867 5178 R HN 0.843 nan 8.270 nan 0.000 0.441 5179 R N -0.644 119.808 120.500 -0.081 0.000 2.119 5179 R HA -0.187 4.153 4.340 -0.001 0.000 0.246 5179 R C 1.498 177.564 176.300 -0.391 0.000 1.146 5179 R CA 2.200 58.128 56.100 -0.286 0.000 0.962 5179 R CB -0.250 29.787 30.300 -0.438 0.000 0.863 5179 R HN 0.333 nan 8.270 nan 0.000 0.442 5180 F N 0.222 120.185 119.950 0.023 0.000 2.721 5180 F HA 0.258 4.785 4.527 -0.001 0.000 0.301 5180 F C 0.407 176.207 175.800 0.000 0.000 1.096 5180 F CA -0.339 57.672 58.000 0.019 0.000 1.308 5180 F CB 0.436 39.449 39.000 0.022 0.000 1.086 5180 F HN -0.273 nan 8.300 nan 0.000 0.587 5181 K N 0.844 121.330 120.400 0.143 0.000 2.436 5181 K HA 0.227 4.547 4.320 -0.001 0.000 0.282 5181 K C 1.154 177.797 176.600 0.072 0.000 1.044 5181 K CA 0.829 57.202 56.287 0.143 0.000 1.028 5181 K CB 0.194 32.764 32.500 0.118 0.000 0.919 5181 K HN 0.360 nan 8.250 nan 0.000 0.474 5182 G N 1.929 110.787 108.800 0.097 0.000 2.162 5182 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 5182 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 5182 G C 0.924 175.779 174.900 -0.076 0.000 0.976 5182 G CA 0.828 45.938 45.100 0.016 0.000 0.655 5182 G HN 0.688 nan 8.290 nan 0.000 0.533 5183 S N -0.811 114.849 115.700 -0.067 0.000 2.406 5183 S HA 0.092 4.561 4.470 -0.001 0.000 0.228 5183 S C 2.247 176.633 174.600 -0.356 0.000 1.020 5183 S CA 1.523 59.542 58.200 -0.300 0.000 0.965 5183 S CB -0.239 62.939 63.200 -0.037 0.000 0.798 5183 S HN 0.608 nan 8.310 nan 0.000 0.488 5184 M N 1.391 121.022 119.600 0.052 0.000 2.117 5184 M HA -0.101 4.378 4.480 -0.001 0.000 0.262 5184 M C 2.505 178.836 176.300 0.052 0.000 1.065 5184 M CA 1.936 57.356 55.300 0.200 0.000 1.114 5184 M CB -0.251 32.522 32.600 0.287 0.000 1.361 5184 M HN 0.346 nan 8.290 nan 0.000 0.408 5185 E N 0.639 120.837 120.200 -0.003 0.000 2.085 5185 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 5185 E C 1.598 178.157 176.600 -0.070 0.000 0.994 5185 E CA 1.832 58.219 56.400 -0.022 0.000 0.801 5185 E CB -0.179 29.507 29.700 -0.023 0.000 0.743 5185 E HN 0.661 nan 8.360 nan 0.000 0.453 5186 E N -0.457 119.628 120.200 -0.193 0.000 2.031 5186 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 5186 E C 2.085 178.603 176.600 -0.135 0.000 0.994 5186 E CA 1.636 57.875 56.400 -0.268 0.000 0.800 5186 E CB -0.372 29.016 29.700 -0.521 0.000 0.752 5186 E HN 0.430 nan 8.360 nan 0.000 0.447 5187 W N 1.138 122.442 121.300 0.007 0.000 2.338 5187 W HA -0.192 4.467 4.660 -0.001 0.000 0.304 5187 W C 2.643 179.125 176.519 -0.061 0.000 1.212 5187 W CA 0.016 57.339 57.345 -0.037 0.000 1.264 5187 W CB -0.170 29.236 29.460 -0.090 0.000 1.142 5187 W HN 0.138 nan 8.180 nan 0.000 0.512 5188 Q N 1.278 121.164 119.800 0.143 0.000 2.061 5188 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 5188 Q C 2.318 178.347 176.000 0.049 0.000 0.984 5188 Q CA 2.275 58.113 55.803 0.059 0.000 0.846 5188 Q CB -0.740 28.014 28.738 0.027 0.000 0.902 5188 Q HN 0.290 nan 8.270 nan 0.000 0.421 5189 A N 0.273 123.116 122.820 0.039 0.000 2.019 5189 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 5189 A C 2.016 179.629 177.584 0.048 0.000 1.164 5189 A CA 1.411 53.465 52.037 0.029 0.000 0.644 5189 A CB -0.428 18.575 19.000 0.006 0.000 0.805 5189 A HN 0.461 nan 8.150 nan 0.000 0.449 5190 M N -1.306 118.345 119.600 0.085 0.000 2.618 5190 M HA 0.166 4.646 4.480 -0.001 0.000 0.240 5190 M C 1.316 177.665 176.300 0.081 0.000 1.123 5190 M CA 0.753 56.115 55.300 0.103 0.000 1.060 5190 M CB 0.213 32.925 32.600 0.187 0.000 1.535 5190 M HN 0.610 nan 8.290 nan 0.000 0.507 5191 G N 0.643 109.480 108.800 0.062 0.000 2.143 5191 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.249 5191 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.249 5191 G C 0.076 174.984 174.900 0.014 0.000 0.981 5191 G CA -0.211 44.910 45.100 0.035 0.000 0.665 5191 G HN 0.308 nan 8.290 nan 0.000 0.528 5192 V N 1.819 121.746 119.914 0.020 0.000 2.599 5192 V HA 0.147 4.267 4.120 -0.001 0.000 0.300 5192 V C 1.918 177.960 176.094 -0.086 0.000 1.034 5192 V CA 1.151 63.421 62.300 -0.049 0.000 1.115 5192 V CB 1.126 32.902 31.823 -0.079 0.000 0.934 5192 V HN 0.415 nan 8.190 nan 0.000 0.485 5193 M N 3.296 122.834 119.600 -0.102 0.000 2.193 5193 M HA 0.044 4.524 4.480 -0.001 0.000 0.265 5193 M C 0.749 176.963 176.300 -0.144 0.000 1.071 5193 M CA 1.329 56.565 55.300 -0.107 0.000 1.140 5193 M CB -0.036 32.520 32.600 -0.074 0.000 1.369 5193 M HN 0.969 nan 8.290 nan 0.000 0.423 5194 N N -1.999 116.590 118.700 -0.185 0.000 3.116 5194 N HA 0.167 4.907 4.740 -0.001 0.000 0.244 5194 N C -1.959 173.394 175.510 -0.261 0.000 1.485 5194 N CA -0.675 52.266 53.050 -0.182 0.000 0.884 5194 N CB 1.110 39.550 38.487 -0.079 0.000 1.415 5194 N HN -0.098 nan 8.380 nan 0.000 0.524 5195 Y N -0.254 120.003 120.300 -0.073 0.000 2.377 5195 Y HA 0.487 5.036 4.550 -0.001 0.000 0.339 5195 Y C 0.362 176.215 175.900 -0.079 0.000 1.011 5195 Y CA -0.168 57.875 58.100 -0.096 0.000 1.093 5195 Y CB 1.528 39.914 38.460 -0.123 0.000 1.201 5195 Y HN 0.791 nan 8.280 nan 0.000 0.455 5196 E N -0.022 120.245 120.200 0.112 0.000 2.368 5196 E HA 0.528 4.877 4.350 -0.001 0.000 0.257 5196 E C -0.966 175.657 176.600 0.037 0.000 1.022 5196 E CA -0.710 55.726 56.400 0.060 0.000 0.886 5196 E CB 1.106 30.829 29.700 0.039 0.000 1.740 5196 E HN 0.439 nan 8.360 nan 0.000 0.456 5197 M N -0.689 118.927 119.600 0.027 0.000 2.289 5197 M HA 0.339 4.818 4.480 -0.001 0.000 0.335 5197 M C -0.087 176.217 176.300 0.007 0.000 0.961 5197 M CA 0.225 55.533 55.300 0.014 0.000 1.018 5197 M CB 0.730 33.343 32.600 0.022 0.000 1.678 5197 M HN 0.491 nan 8.290 nan 0.000 0.589 5198 E N -0.567 119.636 120.200 0.005 0.000 2.500 5198 E HA 0.071 4.420 4.350 -0.001 0.000 0.217 5198 E C 1.823 178.413 176.600 -0.017 0.000 0.848 5198 E CA 0.594 56.992 56.400 -0.004 0.000 1.217 5198 E CB 0.415 30.116 29.700 0.003 0.000 1.217 5198 E HN 0.307 nan 8.360 nan 0.000 0.573 5199 S N 0.868 116.560 115.700 -0.013 0.000 2.383 5199 S HA -0.073 4.397 4.470 -0.001 0.000 0.227 5199 S C 2.249 176.834 174.600 -0.025 0.000 1.026 5199 S CA 0.896 59.084 58.200 -0.020 0.000 0.981 5199 S CB -0.299 62.892 63.200 -0.015 0.000 0.818 5199 S HN 0.220 nan 8.310 nan 0.000 0.472 5200 A N 1.907 124.716 122.820 -0.018 0.000 1.892 5200 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 5200 A C 2.449 180.028 177.584 -0.008 0.000 1.188 5200 A CA 2.328 54.361 52.037 -0.005 0.000 0.631 5200 A CB -1.773 17.230 19.000 0.004 0.000 0.822 5200 A HN 0.585 nan 8.150 nan 0.000 0.447 5201 T N -0.058 114.482 114.554 -0.023 0.000 2.701 5201 T HA -0.122 4.227 4.350 -0.001 0.000 0.263 5201 T C 1.881 176.490 174.700 -0.151 0.000 1.040 5201 T CA 1.474 63.542 62.100 -0.053 0.000 1.147 5201 T CB -0.484 68.361 68.868 -0.038 0.000 0.865 5201 T HN 0.347 nan 8.240 nan 0.000 0.426 5202 L N 1.115 122.255 121.223 -0.139 0.000 1.990 5202 L HA -0.072 4.268 4.340 -0.001 0.000 0.213 5202 L C 2.204 178.968 176.870 -0.177 0.000 1.072 5202 L CA 1.777 56.500 54.840 -0.194 0.000 0.755 5202 L CB -0.764 41.220 42.059 -0.125 0.000 0.889 5202 L HN 0.259 nan 8.230 nan 0.000 0.432 5203 L N -1.460 119.711 121.223 -0.087 0.000 2.056 5203 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 5203 L C 2.343 179.207 176.870 -0.010 0.000 1.078 5203 L CA 1.606 56.426 54.840 -0.033 0.000 0.749 5203 L CB -1.101 40.960 42.059 0.004 0.000 0.901 5203 L HN 0.304 nan 8.230 nan 0.000 0.433 5204 T N 0.633 115.180 114.554 -0.012 0.000 2.737 5204 T HA -0.208 4.141 4.350 -0.001 0.000 0.265 5204 T C 1.867 176.487 174.700 -0.132 0.000 1.038 5204 T CA 1.869 63.989 62.100 0.034 0.000 1.144 5204 T CB -0.241 68.669 68.868 0.071 0.000 0.866 5204 T HN 0.438 nan 8.240 nan 0.000 0.434 5205 M N 0.258 119.647 119.600 -0.352 0.000 2.229 5205 M HA -0.014 4.465 4.480 -0.001 0.000 0.264 5205 M C 2.180 178.231 176.300 -0.415 0.000 1.063 5205 M CA 1.489 56.368 55.300 -0.702 0.000 1.114 5205 M CB -1.060 30.676 32.600 -1.440 0.000 1.387 5205 M HN 0.185 nan 8.290 nan 0.000 0.420 5206 C N 1.297 120.432 119.300 -0.275 0.000 2.500 5206 C HA 0.199 4.658 4.460 -0.001 0.000 0.279 5206 C C 3.271 178.249 174.990 -0.020 0.000 1.288 5206 C CA 0.922 59.855 59.018 -0.143 0.000 1.710 5206 C CB -1.077 26.603 27.740 -0.101 0.000 2.052 5206 C HN 0.760 nan 8.230 nan 0.000 0.488 5207 A N 1.044 123.890 122.820 0.044 0.000 2.015 5207 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 5207 A C 2.136 179.847 177.584 0.211 0.000 1.163 5207 A CA 2.053 54.198 52.037 0.180 0.000 0.646 5207 A CB -0.560 18.623 19.000 0.305 0.000 0.806 5207 A HN 0.703 nan 8.150 nan 0.000 0.448 5208 S N -1.946 113.745 115.700 -0.015 0.000 2.556 5208 S HA 0.177 4.646 4.470 -0.001 0.000 0.216 5208 S C 0.912 175.460 174.600 -0.086 0.000 0.970 5208 S CA 0.223 58.289 58.200 -0.222 0.000 0.912 5208 S CB 0.093 62.907 63.200 -0.643 0.000 0.790 5208 S HN 0.622 nan 8.310 nan 0.000 0.504 5209 Q N 0.307 120.088 119.800 -0.032 0.000 2.086 5209 Q HA 0.342 4.681 4.340 -0.001 0.000 0.220 5209 Q C 0.547 176.563 176.000 0.027 0.000 0.792 5209 Q CA 0.036 55.837 55.803 -0.004 0.000 1.062 5209 Q CB 1.110 29.835 28.738 -0.022 0.000 1.198 5209 Q HN 0.627 nan 8.270 nan 0.000 0.466 5210 G N 1.578 110.405 108.800 0.046 0.000 2.221 5210 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.265 5210 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.265 5210 G C -0.200 174.744 174.900 0.073 0.000 1.041 5210 G CA 0.229 45.366 45.100 0.061 0.000 0.807 5210 G HN 0.250 nan 8.290 nan 0.000 0.502 5211 L N -0.738 120.533 121.223 0.081 0.000 2.334 5211 L HA 0.664 5.003 4.340 -0.001 0.000 0.273 5211 L C 0.865 177.815 176.870 0.134 0.000 1.013 5211 L CA -1.196 53.724 54.840 0.132 0.000 0.816 5211 L CB 1.543 43.708 42.059 0.175 0.000 1.278 5211 L HN 0.065 nan 8.230 nan 0.000 0.431 5212 R N 1.705 122.300 120.500 0.158 0.000 2.297 5212 R HA 0.775 5.115 4.340 -0.001 0.000 0.308 5212 R C -0.709 175.699 176.300 0.180 0.000 1.029 5212 R CA -0.492 55.687 56.100 0.131 0.000 0.929 5212 R CB 1.593 31.946 30.300 0.088 0.000 1.046 5212 R HN 0.710 nan 8.270 nan 0.000 0.461 5213 A N 1.424 124.320 122.820 0.127 0.000 2.475 5213 A HA 0.815 5.135 4.320 -0.001 0.000 0.301 5213 A C -0.749 176.879 177.584 0.073 0.000 1.059 5213 A CA -0.638 51.473 52.037 0.124 0.000 0.710 5213 A CB 2.230 21.275 19.000 0.075 0.000 1.288 5213 A HN 0.766 nan 8.150 nan 0.000 0.408 5214 G N -0.156 108.683 108.800 0.065 0.000 2.642 5214 G HA2 0.671 4.630 3.960 -0.001 0.000 0.293 5214 G HA3 0.671 4.630 3.960 -0.001 0.000 0.293 5214 G C -1.160 173.759 174.900 0.032 0.000 1.341 5214 G CA -0.507 44.614 45.100 0.034 0.000 0.916 5214 G HN 0.996 nan 8.290 nan 0.000 0.474 5215 M N 1.175 120.786 119.600 0.018 0.000 2.378 5215 M HA 0.671 5.150 4.480 -0.001 0.000 0.289 5215 M C -1.920 174.388 176.300 0.013 0.000 1.136 5215 M CA -0.831 54.480 55.300 0.018 0.000 0.917 5215 M CB 2.387 34.995 32.600 0.014 0.000 1.669 5215 M HN 0.582 nan 8.290 nan 0.000 0.461 5216 V N 3.720 123.644 119.914 0.015 0.000 2.876 5216 V HA 1.033 5.152 4.120 -0.001 0.000 0.312 5216 V C -1.442 174.664 176.094 0.021 0.000 1.085 5216 V CA -0.115 62.194 62.300 0.016 0.000 0.945 5216 V CB 2.000 33.831 31.823 0.013 0.000 1.017 5216 V HN 1.034 nan 8.190 nan 0.000 0.428 5217 A N 3.657 126.492 122.820 0.025 0.000 2.572 5217 A HA 0.900 5.219 4.320 -0.001 0.000 0.295 5217 A C -0.280 177.324 177.584 0.033 0.000 1.072 5217 A CA -0.145 51.908 52.037 0.027 0.000 0.691 5217 A CB 1.867 20.881 19.000 0.023 0.000 1.291 5217 A HN 1.504 nan 8.150 nan 0.000 0.404 5218 G N 0.104 108.924 108.800 0.033 0.000 2.332 5218 G HA2 0.531 4.490 3.960 -0.001 0.000 0.310 5218 G HA3 0.531 4.490 3.960 -0.001 0.000 0.310 5218 G C -0.541 174.377 174.900 0.029 0.000 1.123 5218 G CA -0.349 44.772 45.100 0.035 0.000 0.873 5218 G HN 0.912 nan 8.290 nan 0.000 0.460 5219 V N 3.663 123.594 119.914 0.028 0.000 2.455 5219 V HA 0.161 4.280 4.120 -0.001 0.000 0.273 5219 V C 1.226 177.330 176.094 0.016 0.000 1.045 5219 V CA -0.040 62.272 62.300 0.019 0.000 0.976 5219 V CB 0.791 32.622 31.823 0.013 0.000 0.993 5219 V HN 0.782 nan 8.190 nan 0.000 0.475 5220 I N 3.088 123.668 120.570 0.018 0.000 4.227 5220 I HA 0.573 4.743 4.170 -0.001 0.000 0.334 5220 I C 0.149 176.276 176.117 0.017 0.000 1.341 5220 I CA 0.132 61.442 61.300 0.017 0.000 1.123 5220 I CB 1.182 39.195 38.000 0.022 0.000 1.097 5220 I HN 0.427 nan 8.210 nan 0.000 0.399 5221 V N 1.146 121.070 119.914 0.016 0.000 3.098 5221 V HA 0.460 4.580 4.120 -0.001 0.000 0.294 5221 V C -2.020 174.078 176.094 0.007 0.000 1.351 5221 V CA -0.521 61.788 62.300 0.015 0.000 0.999 5221 V CB 2.343 34.182 31.823 0.027 0.000 1.104 5221 V HN 0.340 nan 8.190 nan 0.000 0.438 5222 N N 4.523 123.224 118.700 0.002 0.000 2.407 5222 N HA 0.442 5.181 4.740 -0.001 0.000 0.277 5222 N C 0.448 175.958 175.510 0.000 0.000 0.995 5222 N CA -0.612 52.433 53.050 -0.008 0.000 0.903 5222 N CB 2.002 40.476 38.487 -0.022 0.000 1.218 5222 N HN 0.646 nan 8.380 nan 0.000 0.487 5223 R N 0.716 121.221 120.500 0.008 0.000 2.316 5223 R HA 0.007 4.347 4.340 -0.001 0.000 0.202 5223 R C 0.677 176.991 176.300 0.024 0.000 1.029 5223 R CA 0.361 56.477 56.100 0.026 0.000 1.018 5223 R CB -0.542 29.797 30.300 0.066 0.000 0.888 5223 R HN 0.687 nan 8.270 nan 0.000 0.471 5237 T N 1.072 115.652 114.554 0.043 0.000 2.737 5237 T HA -0.098 4.251 4.350 -0.001 0.000 0.265 5237 T C 1.355 176.100 174.700 0.075 0.000 1.038 5237 T CA 1.551 63.667 62.100 0.027 0.000 1.144 5237 T CB -0.202 68.669 68.868 0.004 0.000 0.866 5237 T HN 0.457 nan 8.240 nan 0.000 0.434 5238 E N 1.416 121.649 120.200 0.056 0.000 2.058 5238 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 5238 E C 2.245 178.876 176.600 0.052 0.000 0.997 5238 E CA 1.719 58.145 56.400 0.043 0.000 0.801 5238 E CB -0.144 29.568 29.700 0.020 0.000 0.746 5238 E HN 0.574 nan 8.360 nan 0.000 0.450 5239 S N -0.981 114.758 115.700 0.064 0.000 2.474 5239 S HA -0.166 4.303 4.470 -0.001 0.000 0.235 5239 S C 1.584 176.181 174.600 -0.005 0.000 0.997 5239 S CA 1.222 59.437 58.200 0.024 0.000 0.949 5239 S CB -0.409 62.798 63.200 0.013 0.000 0.766 5239 S HN 0.382 nan 8.310 nan 0.000 0.517 5240 H N 1.628 120.692 119.070 -0.010 0.000 2.384 5240 H HA 0.433 4.989 4.556 0.000 0.000 0.300 5240 H C 2.508 177.832 175.328 -0.008 0.000 1.057 5240 H CA 1.147 57.190 56.048 -0.008 0.000 1.370 5240 H CB -0.565 29.195 29.762 -0.004 0.000 1.417 5240 H HN 0.510 nan 8.280 nan 0.000 0.527 5241 A N 0.309 123.198 122.820 0.115 0.000 1.933 5241 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 5241 A C 2.475 180.071 177.584 0.021 0.000 1.175 5241 A CA 1.631 53.701 52.037 0.056 0.000 0.628 5241 A CB -0.840 18.188 19.000 0.047 0.000 0.814 5241 A HN 0.242 nan 8.150 nan 0.000 0.444 5242 V N 0.105 120.024 119.914 0.008 0.000 2.343 5242 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 5242 V C 2.527 178.601 176.094 -0.033 0.000 1.051 5242 V CA 2.414 64.704 62.300 -0.017 0.000 1.036 5242 V CB -0.646 31.159 31.823 -0.030 0.000 0.654 5242 V HN 0.695 nan 8.190 nan 0.000 0.451 5243 K N -0.031 120.338 120.400 -0.052 0.000 2.097 5243 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 5243 K C 2.012 178.585 176.600 -0.044 0.000 1.049 5243 K CA 1.649 57.895 56.287 -0.070 0.000 0.933 5243 K CB -0.258 32.164 32.500 -0.130 0.000 0.717 5243 K HN 0.428 nan 8.250 nan 0.000 0.442 5244 I N -0.040 120.516 120.570 -0.024 0.000 2.179 5244 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 5244 I C 2.241 178.349 176.117 -0.016 0.000 1.088 5244 I CA 0.859 62.152 61.300 -0.013 0.000 1.357 5244 I CB -0.214 37.789 38.000 0.005 0.000 1.051 5244 I HN 0.053 nan 8.210 nan 0.000 0.409 5245 V N 0.332 120.239 119.914 -0.011 0.000 2.490 5245 V HA -0.202 3.918 4.120 -0.001 0.000 0.250 5245 V C 2.323 178.407 176.094 -0.017 0.000 1.061 5245 V CA 1.653 63.946 62.300 -0.010 0.000 1.064 5245 V CB 0.141 31.962 31.823 -0.003 0.000 0.670 5245 V HN 0.218 nan 8.190 nan 0.000 0.461 5246 V N 0.005 119.906 119.914 -0.022 0.000 2.323 5246 V HA -0.168 3.951 4.120 -0.001 0.000 0.244 5246 V C 2.503 178.582 176.094 -0.025 0.000 1.041 5246 V CA 2.132 64.418 62.300 -0.024 0.000 1.025 5246 V CB -0.619 31.186 31.823 -0.030 0.000 0.656 5246 V HN 0.673 nan 8.190 nan 0.000 0.451 5247 E N 1.065 121.249 120.200 -0.028 0.000 2.110 5247 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 5247 E C 2.070 178.654 176.600 -0.027 0.000 0.988 5247 E CA 1.696 58.079 56.400 -0.027 0.000 0.804 5247 E CB -0.456 29.227 29.700 -0.029 0.000 0.745 5247 E HN 0.496 nan 8.360 nan 0.000 0.458 5248 A N 0.910 123.713 122.820 -0.027 0.000 1.902 5248 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 5248 A C 2.488 180.055 177.584 -0.030 0.000 1.181 5248 A CA 2.127 54.146 52.037 -0.031 0.000 0.623 5248 A CB -1.137 17.845 19.000 -0.030 0.000 0.818 5248 A HN 0.403 nan 8.150 nan 0.000 0.443 5249 A N -0.312 122.493 122.820 -0.025 0.000 1.908 5249 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 5249 A C 2.236 179.804 177.584 -0.026 0.000 1.181 5249 A CA 1.903 53.925 52.037 -0.026 0.000 0.627 5249 A CB -0.569 18.417 19.000 -0.024 0.000 0.818 5249 A HN 0.557 nan 8.150 nan 0.000 0.445 5250 R N -0.387 120.099 120.500 -0.023 0.000 2.117 5250 R HA -0.163 4.177 4.340 -0.001 0.000 0.243 5250 R C 2.078 178.365 176.300 -0.021 0.000 1.143 5250 R CA 1.879 57.966 56.100 -0.021 0.000 0.968 5250 R CB -0.187 30.101 30.300 -0.020 0.000 0.863 5250 R HN 0.543 nan 8.270 nan 0.000 0.444 5251 R N -0.387 120.098 120.500 -0.025 0.000 2.299 5251 R HA 0.054 4.393 4.340 -0.001 0.000 0.197 5251 R C 1.279 177.563 176.300 -0.026 0.000 0.971 5251 R CA 0.456 56.541 56.100 -0.026 0.000 1.030 5251 R CB 0.267 30.547 30.300 -0.033 0.000 0.932 5251 R HN 0.258 nan 8.270 nan 0.000 0.477 5252 L N 0.142 121.349 121.223 -0.026 0.000 2.766 5252 L HA 0.250 4.589 4.340 -0.001 0.000 0.242 5252 L C 0.254 177.110 176.870 -0.024 0.000 1.136 5252 L CA -0.221 54.604 54.840 -0.025 0.000 0.933 5252 L CB 0.321 42.362 42.059 -0.029 0.000 1.241 5252 L HN 0.031 nan 8.230 nan 0.000 0.522 5253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 5253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 5253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 5253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502