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 2i8a_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 RTQQXXXNAE TMKQTESHAV 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 -0.033 0.000 0.988 5003 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 5003 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 5004 S N 0.451 116.117 115.700 -0.057 0.000 2.541 5004 S HA 0.370 4.839 4.470 -0.001 0.000 0.271 5004 S C -0.871 173.659 174.600 -0.116 0.000 1.133 5004 S CA -0.640 57.511 58.200 -0.081 0.000 0.876 5004 S CB 1.094 64.232 63.200 -0.103 0.000 1.105 5004 S HN 0.583 nan 8.310 nan 0.000 0.470 5005 D N 1.317 121.644 120.400 -0.122 0.000 2.350 5005 D HA 0.167 4.807 4.640 -0.001 0.000 0.213 5005 D C 0.627 176.777 176.300 -0.251 0.000 1.031 5005 D CA 0.825 54.732 54.000 -0.155 0.000 0.861 5005 D CB 0.623 41.360 40.800 -0.104 0.000 0.926 5005 D HN 0.455 nan 8.370 nan 0.000 0.520 5006 V N -3.255 116.502 119.914 -0.261 0.000 3.130 5006 V HA 0.424 4.544 4.120 -0.001 0.000 0.310 5006 V C 0.763 176.667 176.094 -0.317 0.000 1.158 5006 V CA -0.950 61.150 62.300 -0.333 0.000 1.029 5006 V CB 1.278 33.014 31.823 -0.145 0.000 1.057 5006 V HN -0.188 nan 8.190 nan 0.000 0.436 5007 F N -0.214 119.710 119.950 -0.043 0.000 2.259 5007 F HA 0.041 4.568 4.527 -0.001 0.000 0.298 5007 F C 2.080 177.708 175.800 -0.287 0.000 1.088 5007 F CA 2.181 60.086 58.000 -0.158 0.000 1.358 5007 F CB -0.040 38.857 39.000 -0.171 0.000 1.040 5007 F HN 0.711 nan 8.300 nan 0.000 0.505 5008 H N -1.762 117.347 119.070 0.066 0.000 2.657 5008 H HA 0.216 4.771 4.556 -0.001 0.000 0.262 5008 H C 1.900 177.227 175.328 -0.001 0.000 0.965 5008 H CA 0.318 56.388 56.048 0.037 0.000 1.184 5008 H CB -0.056 29.706 29.762 -0.001 0.000 1.443 5008 H HN 0.013 nan 8.280 nan 0.000 0.462 5009 L N -0.156 121.096 121.223 0.049 0.000 2.291 5009 L HA 0.116 4.455 4.340 -0.001 0.000 0.214 5009 L C 1.127 178.095 176.870 0.164 0.000 1.120 5009 L CA 0.833 55.722 54.840 0.082 0.000 0.799 5009 L CB -0.283 41.772 42.059 -0.006 0.000 0.925 5009 L HN 0.562 nan 8.230 nan 0.000 0.446 5010 G N 1.119 109.905 108.800 -0.024 0.000 2.225 5010 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.264 5010 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.264 5010 G C -0.178 174.756 174.900 0.058 0.000 1.060 5010 G CA 0.030 45.093 45.100 -0.062 0.000 0.833 5010 G HN 0.241 nan 8.290 nan 0.000 0.498 5011 L N 0.019 121.251 121.223 0.014 0.000 2.354 5011 L HA 0.823 5.162 4.340 -0.001 0.000 0.264 5011 L C 0.756 177.611 176.870 -0.025 0.000 1.008 5011 L CA -0.572 54.275 54.840 0.010 0.000 0.819 5011 L CB 2.403 44.475 42.059 0.021 0.000 1.339 5011 L HN 0.357 nan 8.230 nan 0.000 0.420 5012 T N -3.014 111.527 114.554 -0.022 0.000 2.950 5012 T HA 0.380 4.729 4.350 -0.001 0.000 0.288 5012 T C 0.695 175.378 174.700 -0.027 0.000 1.035 5012 T CA -0.888 61.192 62.100 -0.033 0.000 1.028 5012 T CB 1.984 70.834 68.868 -0.030 0.000 1.109 5012 T HN 0.527 nan 8.240 nan 0.000 0.514 5013 K N 0.546 120.928 120.400 -0.030 0.000 2.063 5013 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 5013 K C 2.258 178.846 176.600 -0.022 0.000 1.048 5013 K CA 1.520 57.792 56.287 -0.025 0.000 0.928 5013 K CB -0.323 32.162 32.500 -0.025 0.000 0.713 5013 K HN 0.653 nan 8.250 nan 0.000 0.442 5014 N N 1.106 119.793 118.700 -0.022 0.000 2.094 5014 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 5014 N C 1.073 176.571 175.510 -0.020 0.000 1.023 5014 N CA 1.429 54.466 53.050 -0.020 0.000 0.857 5014 N CB -0.014 38.461 38.487 -0.020 0.000 1.013 5014 N HN 0.159 nan 8.380 nan 0.000 0.426 5015 D N 0.542 120.931 120.400 -0.019 0.000 2.221 5015 D HA -0.124 4.515 4.640 -0.001 0.000 0.204 5015 D C 1.744 178.034 176.300 -0.016 0.000 0.982 5015 D CA 0.634 54.622 54.000 -0.019 0.000 0.857 5015 D CB -0.068 40.724 40.800 -0.014 0.000 0.934 5015 D HN 0.287 nan 8.370 nan 0.000 0.475 5016 L N 0.232 121.446 121.223 -0.015 0.000 2.418 5016 L HA 0.044 4.383 4.340 -0.001 0.000 0.218 5016 L C 0.707 177.567 176.870 -0.016 0.000 1.125 5016 L CA 0.544 55.375 54.840 -0.014 0.000 0.835 5016 L CB -0.312 41.736 42.059 -0.019 0.000 0.953 5016 L HN -0.014 nan 8.230 nan 0.000 0.454 5017 Q N -0.186 119.603 119.800 -0.017 0.000 2.434 5017 Q HA -0.288 4.051 4.340 -0.001 0.000 0.299 5017 Q C 1.122 177.111 176.000 -0.018 0.000 1.286 5017 Q CA 0.416 56.209 55.803 -0.016 0.000 0.872 5017 Q CB -2.107 26.622 28.738 -0.014 0.000 1.193 5017 Q HN 0.628 nan 8.270 nan 0.000 0.466 5018 G N -1.902 106.886 108.800 -0.020 0.000 2.159 5018 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.256 5018 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.256 5018 G C 0.301 175.183 174.900 -0.030 0.000 0.977 5018 G CA 0.201 45.288 45.100 -0.023 0.000 0.652 5018 G HN 1.166 nan 8.290 nan 0.000 0.531 5019 A N -0.343 122.457 122.820 -0.033 0.000 2.540 5019 A HA 0.538 4.857 4.320 -0.001 0.000 0.239 5019 A C 1.090 178.633 177.584 -0.068 0.000 1.061 5019 A CA 1.438 53.447 52.037 -0.046 0.000 0.758 5019 A CB 0.205 19.180 19.000 -0.043 0.000 0.991 5019 A HN 0.585 nan 8.150 nan 0.000 0.502 5020 Q N 0.700 120.449 119.800 -0.085 0.000 2.185 5020 Q HA 0.318 4.658 4.340 -0.001 0.000 0.234 5020 Q C -0.516 175.373 176.000 -0.184 0.000 0.819 5020 Q CA 0.002 55.737 55.803 -0.114 0.000 0.961 5020 Q CB 0.723 29.414 28.738 -0.078 0.000 1.140 5020 Q HN 0.722 nan 8.270 nan 0.000 0.492 5021 L N 0.623 121.742 121.223 -0.174 0.000 2.386 5021 L HA 0.793 5.132 4.340 -0.001 0.000 0.271 5021 L C -1.718 175.026 176.870 -0.210 0.000 0.993 5021 L CA -0.650 54.061 54.840 -0.216 0.000 0.819 5021 L CB 1.731 43.714 42.059 -0.127 0.000 1.294 5021 L HN -0.093 nan 8.230 nan 0.000 0.414 5022 A N 5.739 128.385 122.820 -0.290 0.000 2.356 5022 A HA 0.715 5.034 4.320 -0.001 0.000 0.310 5022 A C -0.947 176.607 177.584 -0.050 0.000 1.075 5022 A CA -0.547 51.398 52.037 -0.153 0.000 0.746 5022 A CB 1.010 19.916 19.000 -0.157 0.000 1.221 5022 A HN 0.670 nan 8.150 nan 0.000 0.443 5023 I N 2.535 123.107 120.570 0.004 0.000 2.342 5023 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 5023 I C -0.143 176.016 176.117 0.069 0.000 1.010 5023 I CA -0.598 60.721 61.300 0.032 0.000 1.308 5023 I CB 1.763 39.770 38.000 0.012 0.000 1.400 5023 I HN 0.458 nan 8.210 nan 0.000 0.488 5024 V N 5.473 125.442 119.914 0.092 0.000 2.266 5024 V HA 0.479 4.598 4.120 -0.001 0.000 0.266 5024 V C -2.549 173.590 176.094 0.075 0.000 1.036 5024 V CA -1.897 60.470 62.300 0.112 0.000 0.828 5024 V CB 0.291 32.217 31.823 0.172 0.000 1.081 5024 V HN 0.461 nan 8.190 nan 0.000 0.449 5025 P HA 0.293 nan 4.420 nan 0.000 0.276 5025 P C 0.993 178.317 177.300 0.040 0.000 1.261 5025 P CA 0.331 63.452 63.100 0.034 0.000 0.800 5025 P CB 1.798 33.506 31.700 0.013 0.000 1.066 5026 G N -0.168 108.646 108.800 0.024 0.000 2.396 5026 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.214 5026 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.214 5026 G C 0.330 175.231 174.900 0.002 0.000 1.166 5026 G CA 0.483 45.593 45.100 0.017 0.000 0.793 5026 G HN 0.504 nan 8.290 nan 0.000 0.533 5027 D N 0.295 120.691 120.400 -0.007 0.000 2.280 5027 D HA 0.284 4.923 4.640 -0.001 0.000 0.243 5027 D C -1.472 174.819 176.300 -0.014 0.000 1.129 5027 D CA -2.304 51.684 54.000 -0.020 0.000 0.848 5027 D CB 2.014 42.798 40.800 -0.027 0.000 1.107 5027 D HN -0.087 nan 8.370 nan 0.000 0.471 5028 P HA -0.139 nan 4.420 nan 0.000 0.218 5028 P C 0.850 178.142 177.300 -0.014 0.000 1.146 5028 P CA 1.010 64.114 63.100 0.006 0.000 0.813 5028 P CB 0.348 32.051 31.700 0.006 0.000 0.778 5029 E N -0.835 119.347 120.200 -0.029 0.000 2.204 5029 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 5029 E C 2.024 178.576 176.600 -0.080 0.000 0.989 5029 E CA 0.747 57.120 56.400 -0.046 0.000 0.824 5029 E CB -0.265 29.413 29.700 -0.038 0.000 0.756 5029 E HN 0.270 nan 8.360 nan 0.000 0.477 5030 R N 0.772 121.228 120.500 -0.073 0.000 2.275 5030 R HA -0.007 4.333 4.340 -0.001 0.000 0.199 5030 R C 2.112 178.327 176.300 -0.142 0.000 0.989 5030 R CA 0.137 56.182 56.100 -0.092 0.000 1.016 5030 R CB 0.161 30.428 30.300 -0.055 0.000 0.918 5030 R HN -0.074 nan 8.270 nan 0.000 0.473 5031 V N 0.901 120.724 119.914 -0.152 0.000 2.255 5031 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 5031 V C 2.179 177.963 176.094 -0.518 0.000 1.051 5031 V CA 2.331 64.502 62.300 -0.215 0.000 1.018 5031 V CB -0.530 31.241 31.823 -0.086 0.000 0.641 5031 V HN 0.476 nan 8.190 nan 0.000 0.445 5032 E N 0.146 119.872 120.200 -0.789 0.000 2.085 5032 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 5032 E C 2.254 178.453 176.600 -0.670 0.000 0.994 5032 E CA 1.609 57.265 56.400 -1.240 0.000 0.801 5032 E CB -0.071 29.073 29.700 -0.926 0.000 0.743 5032 E HN 0.590 nan 8.360 nan 0.000 0.453 5033 K N 0.031 120.201 120.400 -0.383 0.000 2.057 5033 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 5033 K C 2.220 178.708 176.600 -0.187 0.000 1.049 5033 K CA 1.546 57.696 56.287 -0.229 0.000 0.931 5033 K CB -0.145 32.264 32.500 -0.150 0.000 0.714 5033 K HN 0.233 nan 8.250 nan 0.000 0.440 5034 I N 1.020 121.482 120.570 -0.180 0.000 2.202 5034 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 5034 I C 2.520 178.568 176.117 -0.115 0.000 1.091 5034 I CA 1.056 62.285 61.300 -0.118 0.000 1.368 5034 I CB -0.398 37.551 38.000 -0.085 0.000 1.058 5034 I HN 0.125 nan 8.210 nan 0.000 0.410 5035 A N 0.817 123.535 122.820 -0.170 0.000 1.978 5035 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 5035 A C 2.467 180.017 177.584 -0.057 0.000 1.170 5035 A CA 1.867 53.855 52.037 -0.081 0.000 0.636 5035 A CB -0.837 18.132 19.000 -0.051 0.000 0.810 5035 A HN 0.451 nan 8.150 nan 0.000 0.448 5036 A N -0.898 121.840 122.820 -0.135 0.000 2.121 5036 A HA 0.092 4.412 4.320 -0.001 0.000 0.218 5036 A C 1.644 179.205 177.584 -0.038 0.000 1.154 5036 A CA 1.115 53.107 52.037 -0.075 0.000 0.679 5036 A CB -0.282 18.649 19.000 -0.114 0.000 0.795 5036 A HN 0.377 nan 8.150 nan 0.000 0.458 5037 L N -1.137 120.060 121.223 -0.043 0.000 2.599 5037 L HA 0.249 4.589 4.340 -0.001 0.000 0.230 5037 L C 0.872 177.733 176.870 -0.015 0.000 1.141 5037 L CA 0.766 55.588 54.840 -0.030 0.000 0.877 5037 L CB -1.314 40.722 42.059 -0.037 0.000 1.009 5037 L HN 0.454 nan 8.230 nan 0.000 0.447 5038 M N -1.337 118.261 119.600 -0.003 0.000 2.821 5038 M HA 0.308 4.787 4.480 -0.001 0.000 0.304 5038 M C -0.437 175.876 176.300 0.023 0.000 1.233 5038 M CA -0.859 54.447 55.300 0.009 0.000 0.851 5038 M CB 1.496 34.104 32.600 0.014 0.000 1.723 5038 M HN -0.172 nan 8.290 nan 0.000 0.493 5039 D N 1.061 121.474 120.400 0.022 0.000 2.304 5039 D HA 0.172 4.811 4.640 -0.001 0.000 0.247 5039 D C -0.391 175.933 176.300 0.040 0.000 1.089 5039 D CA 0.058 54.074 54.000 0.026 0.000 0.910 5039 D CB 0.748 41.557 40.800 0.015 0.000 1.199 5039 D HN 0.436 nan 8.370 nan 0.000 0.426 5040 K N -0.146 120.279 120.400 0.042 0.000 3.311 5040 K HA -0.142 4.178 4.320 -0.001 0.000 0.270 5040 K C -2.289 174.357 176.600 0.078 0.000 0.927 5040 K CA 0.108 56.424 56.287 0.047 0.000 0.706 5040 K CB -1.135 31.381 32.500 0.027 0.000 1.418 5040 K HN 0.378 nan 8.250 nan 0.000 0.459 5041 P HA 0.177 nan 4.420 nan 0.000 0.275 5041 P C -0.536 176.900 177.300 0.226 0.000 1.227 5041 P CA -0.182 63.064 63.100 0.244 0.000 0.781 5041 P CB 1.636 33.523 31.700 0.313 0.000 0.906 5042 V N 2.589 122.578 119.914 0.126 0.000 2.932 5042 V HA 0.322 4.442 4.120 -0.001 0.000 0.307 5042 V C -0.459 175.141 176.094 -0.823 0.000 1.147 5042 V CA -1.144 60.980 62.300 -0.292 0.000 0.951 5042 V CB 2.376 34.090 31.823 -0.181 0.000 1.031 5042 V HN 0.521 nan 8.190 nan 0.000 0.426 5043 K N 4.809 124.258 120.400 -1.585 0.000 2.448 5043 K HA 0.281 4.600 4.320 -0.001 0.000 0.278 5043 K C 0.012 176.208 176.600 -0.673 0.000 1.009 5043 K CA 0.640 55.957 56.287 -1.616 0.000 0.995 5043 K CB 0.651 32.484 32.500 -1.111 0.000 0.917 5043 K HN 0.662 nan 8.250 nan 0.000 0.481 5044 L N 1.888 122.845 121.223 -0.443 0.000 2.738 5044 L HA 0.489 4.829 4.340 -0.001 0.000 0.178 5044 L C 0.320 177.122 176.870 -0.114 0.000 1.281 5044 L CA 0.114 54.843 54.840 -0.184 0.000 0.864 5044 L CB -0.061 41.957 42.059 -0.068 0.000 1.224 5044 L HN 0.757 nan 8.230 nan 0.000 0.520 5045 A N -0.957 121.838 122.820 -0.042 0.000 2.594 5045 A HA 0.745 5.064 4.320 -0.001 0.000 0.291 5045 A C -1.186 176.378 177.584 -0.033 0.000 1.105 5045 A CA -0.284 51.740 52.037 -0.022 0.000 0.694 5045 A CB 1.920 20.997 19.000 0.129 0.000 1.291 5045 A HN 0.035 nan 8.150 nan 0.000 0.410 5046 S N 1.141 116.702 115.700 -0.231 0.000 2.733 5046 S HA 0.627 5.096 4.470 -0.001 0.000 0.294 5046 S C -1.516 172.809 174.600 -0.458 0.000 1.149 5046 S CA -0.444 57.651 58.200 -0.175 0.000 1.034 5046 S CB 0.525 63.678 63.200 -0.079 0.000 1.015 5046 S HN 0.608 nan 8.310 nan 0.000 0.486 5047 H N 3.208 122.374 119.070 0.160 0.000 2.840 5047 H HA 0.480 5.036 4.556 -0.001 0.000 0.340 5047 H C 0.498 175.923 175.328 0.161 0.000 1.004 5047 H CA -0.643 55.506 56.048 0.169 0.000 1.288 5047 H CB 1.091 30.983 29.762 0.217 0.000 1.607 5047 H HN 0.587 nan 8.280 nan 0.000 0.522 5048 R N 0.969 121.561 120.500 0.154 0.000 3.835 5048 R HA -0.225 4.115 4.340 -0.001 0.000 0.455 5048 R C 0.965 177.162 176.300 -0.172 0.000 0.241 5048 R CA 1.626 57.717 56.100 -0.015 0.000 1.439 5048 R CB -0.966 29.322 30.300 -0.020 0.000 0.987 5048 R HN 0.805 nan 8.270 nan 0.000 0.570 5049 E N 2.204 122.107 120.200 -0.495 0.000 2.445 5049 E HA 0.083 4.433 4.350 -0.001 0.000 0.189 5049 E C 0.087 176.426 176.600 -0.436 0.000 1.069 5049 E CA 0.412 56.529 56.400 -0.471 0.000 0.871 5049 E CB -0.162 29.259 29.700 -0.464 0.000 0.991 5049 E HN 0.391 nan 8.360 nan 0.000 0.481 5050 F N 1.429 121.433 119.950 0.090 0.000 2.293 5050 F HA 0.302 4.828 4.527 -0.001 0.000 0.370 5050 F C 0.200 176.065 175.800 0.109 0.000 1.090 5050 F CA -0.778 57.285 58.000 0.105 0.000 1.133 5050 F CB 1.488 40.570 39.000 0.137 0.000 1.360 5050 F HN -0.313 nan 8.300 nan 0.000 0.489 5051 T N 2.027 116.721 114.554 0.233 0.000 2.771 5051 T HA 0.451 4.800 4.350 -0.001 0.000 0.281 5051 T C -0.263 174.592 174.700 0.259 0.000 0.982 5051 T CA -0.722 61.505 62.100 0.211 0.000 0.978 5051 T CB 1.137 70.110 68.868 0.175 0.000 0.930 5051 T HN 0.534 nan 8.240 nan 0.000 0.447 5052 S N 2.431 118.290 115.700 0.266 0.000 2.500 5052 S HA 0.777 5.247 4.470 -0.001 0.000 0.301 5052 S C -1.527 173.265 174.600 0.319 0.000 1.092 5052 S CA -0.975 57.382 58.200 0.261 0.000 1.030 5052 S CB 1.194 64.496 63.200 0.170 0.000 1.031 5052 S HN 0.647 nan 8.310 nan 0.000 0.483 5053 W N 1.151 122.469 121.300 0.030 0.000 2.882 5053 W HA 0.680 5.338 4.660 -0.003 0.000 0.345 5053 W C 0.202 176.727 176.519 0.010 0.000 1.125 5053 W CA -0.838 56.517 57.345 0.017 0.000 1.167 5053 W CB 1.916 31.384 29.460 0.012 0.000 1.431 5053 W HN 0.761 nan 8.180 nan 0.000 0.543 5054 R N 1.365 121.978 120.500 0.188 0.000 2.778 5054 R HA 0.904 5.244 4.340 -0.001 0.000 0.277 5054 R C -0.680 175.703 176.300 0.138 0.000 0.977 5054 R CA -0.371 55.799 56.100 0.116 0.000 0.950 5054 R CB 1.800 32.123 30.300 0.037 0.000 1.165 5054 R HN 0.653 nan 8.270 nan 0.000 0.474 5055 A N 1.821 124.698 122.820 0.095 0.000 2.593 5055 A HA 0.508 4.828 4.320 -0.001 0.000 0.304 5055 A C -1.659 175.950 177.584 0.041 0.000 1.233 5055 A CA -0.638 51.449 52.037 0.083 0.000 0.661 5055 A CB 1.687 20.744 19.000 0.096 0.000 1.338 5055 A HN 0.691 nan 8.150 nan 0.000 0.495 5056 E N -0.146 120.073 120.200 0.031 0.000 2.290 5056 E HA 0.622 4.972 4.350 -0.001 0.000 0.274 5056 E C -2.147 174.458 176.600 0.008 0.000 0.889 5056 E CA -0.390 56.018 56.400 0.014 0.000 0.760 5056 E CB 1.594 31.301 29.700 0.012 0.000 1.206 5056 E HN 0.543 nan 8.360 nan 0.000 0.419 5057 L N 3.989 125.211 121.223 -0.001 0.000 2.381 5057 L HA 0.354 4.694 4.340 -0.001 0.000 0.274 5057 L C -0.653 176.211 176.870 -0.009 0.000 0.988 5057 L CA -0.776 54.060 54.840 -0.007 0.000 0.824 5057 L CB 1.799 43.850 42.059 -0.012 0.000 1.263 5057 L HN 0.728 nan 8.230 nan 0.000 0.410 5058 D N 3.491 123.886 120.400 -0.008 0.000 2.702 5058 D HA -0.223 4.416 4.640 -0.001 0.000 0.233 5058 D C 1.142 177.437 176.300 -0.008 0.000 1.164 5058 D CA 1.375 55.370 54.000 -0.009 0.000 0.638 5058 D CB -0.698 40.095 40.800 -0.011 0.000 1.041 5058 D HN 1.120 nan 8.370 nan 0.000 0.422 5059 G N -0.667 108.130 108.800 -0.006 0.000 2.179 5059 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.260 5059 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.260 5059 G C 0.265 175.161 174.900 -0.007 0.000 0.977 5059 G CA 0.746 45.843 45.100 -0.006 0.000 0.641 5059 G HN 0.493 nan 8.290 nan 0.000 0.533 5060 K N 0.584 120.979 120.400 -0.010 0.000 2.182 5060 K HA 0.713 5.032 4.320 -0.001 0.000 0.262 5060 K C 0.487 177.080 176.600 -0.012 0.000 0.957 5060 K CA -0.112 56.167 56.287 -0.013 0.000 0.842 5060 K CB 1.886 34.375 32.500 -0.018 0.000 1.099 5060 K HN 0.453 nan 8.250 nan 0.000 0.438 5061 A N 2.023 124.835 122.820 -0.013 0.000 2.425 5061 A HA 0.384 4.704 4.320 -0.001 0.000 0.249 5061 A C -0.027 177.547 177.584 -0.017 0.000 1.084 5061 A CA -0.390 51.641 52.037 -0.010 0.000 0.781 5061 A CB 0.058 19.052 19.000 -0.011 0.000 1.019 5061 A HN 0.525 nan 8.150 nan 0.000 0.490 5062 V N 0.686 120.596 119.914 -0.006 0.000 2.876 5062 V HA 0.726 4.845 4.120 -0.001 0.000 0.312 5062 V C -0.575 175.524 176.094 0.009 0.000 1.085 5062 V CA -1.054 61.238 62.300 -0.013 0.000 0.945 5062 V CB 1.700 33.515 31.823 -0.013 0.000 1.017 5062 V HN 0.666 nan 8.190 nan 0.000 0.428 5063 I N 2.880 123.449 120.570 -0.003 0.000 2.525 5063 I HA 0.623 4.793 4.170 -0.001 0.000 0.301 5063 I C -0.340 175.807 176.117 0.051 0.000 0.992 5063 I CA -0.700 60.620 61.300 0.033 0.000 1.162 5063 I CB 2.056 40.064 38.000 0.014 0.000 1.332 5063 I HN 0.546 nan 8.210 nan 0.000 0.458 5064 V N 4.788 124.764 119.914 0.104 0.000 2.444 5064 V HA 0.429 4.549 4.120 -0.001 0.000 0.294 5064 V C -0.516 175.662 176.094 0.140 0.000 1.022 5064 V CA -0.487 61.872 62.300 0.098 0.000 0.850 5064 V CB 2.046 33.911 31.823 0.071 0.000 0.992 5064 V HN 0.886 nan 8.190 nan 0.000 0.426 5065 C N 4.884 124.262 119.300 0.130 0.000 2.551 5065 C HA 0.701 5.161 4.460 -0.001 0.000 0.332 5065 C C 0.518 175.608 174.990 0.167 0.000 1.139 5065 C CA -0.420 58.699 59.018 0.167 0.000 1.328 5065 C CB 1.188 29.029 27.740 0.169 0.000 1.903 5065 C HN 1.046 nan 8.230 nan 0.000 0.459 5066 S N 3.142 118.948 115.700 0.178 0.000 2.592 5066 S HA 0.403 4.873 4.470 -0.001 0.000 0.271 5066 S C 0.903 175.644 174.600 0.233 0.000 1.326 5066 S CA 0.379 58.669 58.200 0.150 0.000 1.024 5066 S CB 1.340 64.595 63.200 0.091 0.000 0.921 5066 S HN 1.029 nan 8.310 nan 0.000 0.527 5067 T N -1.823 112.830 114.554 0.165 0.000 2.990 5067 T HA 0.532 4.882 4.350 -0.001 0.000 0.250 5067 T C 1.172 175.936 174.700 0.106 0.000 1.041 5067 T CA 0.374 62.601 62.100 0.212 0.000 1.010 5067 T CB -0.845 68.099 68.868 0.127 0.000 1.003 5067 T HN 1.941 nan 8.240 nan 0.000 0.499 5068 G N 1.615 110.407 108.800 -0.012 0.000 2.760 5068 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.246 5068 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.246 5068 G C -0.626 174.254 174.900 -0.035 0.000 1.359 5068 G CA -0.497 44.553 45.100 -0.083 0.000 0.861 5068 G HN 0.649 nan 8.290 nan 0.000 0.541 5069 I N 2.128 122.669 120.570 -0.048 0.000 2.371 5069 I HA 0.531 4.700 4.170 -0.001 0.000 0.290 5069 I C 1.105 177.213 176.117 -0.015 0.000 1.028 5069 I CA 0.851 62.133 61.300 -0.029 0.000 1.345 5069 I CB 0.588 38.562 38.000 -0.043 0.000 1.407 5069 I HN 2.039 nan 8.210 nan 0.000 0.501 5070 G N 3.938 112.737 108.800 -0.002 0.000 2.663 5070 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.686 5070 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.686 5070 G C 0.558 175.461 174.900 0.005 0.000 1.246 5070 G CA -0.462 44.639 45.100 0.002 0.000 0.795 5070 G HN 0.932 nan 8.290 nan 0.000 0.627 5071 G N 0.399 109.198 108.800 -0.000 0.000 2.440 5071 G HA2 0.034 3.993 3.960 -0.001 0.000 0.218 5071 G HA3 0.034 3.993 3.960 -0.001 0.000 0.218 5071 G C 0.157 175.058 174.900 0.002 0.000 1.154 5071 G CA 2.139 47.237 45.100 -0.004 0.000 0.767 5071 G HN 0.699 nan 8.290 nan 0.000 0.552 5072 P HA -0.119 nan 4.420 nan 0.000 0.215 5072 P C 2.314 179.635 177.300 0.036 0.000 1.157 5072 P CA 1.922 65.022 63.100 -0.001 0.000 0.874 5072 P CB -0.108 31.586 31.700 -0.009 0.000 0.790 5073 S N -1.929 113.806 115.700 0.060 0.000 2.383 5073 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 5073 S C 1.908 176.630 174.600 0.203 0.000 1.026 5073 S CA 1.836 60.131 58.200 0.158 0.000 0.981 5073 S CB -1.277 61.966 63.200 0.072 0.000 0.818 5073 S HN 0.136 nan 8.310 nan 0.000 0.472 5074 T N 1.799 116.410 114.554 0.095 0.000 2.720 5074 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 5074 T C 2.202 176.881 174.700 -0.035 0.000 1.037 5074 T CA 1.746 63.870 62.100 0.039 0.000 1.144 5074 T CB -0.599 68.263 68.868 -0.010 0.000 0.864 5074 T HN 0.719 nan 8.240 nan 0.000 0.444 5075 S N 1.308 116.993 115.700 -0.025 0.000 2.382 5075 S HA -0.055 4.415 4.470 -0.001 0.000 0.228 5075 S C 2.065 176.647 174.600 -0.029 0.000 1.027 5075 S CA 0.868 59.053 58.200 -0.026 0.000 0.991 5075 S CB -0.777 62.506 63.200 0.139 0.000 0.823 5075 S HN 0.506 nan 8.310 nan 0.000 0.469 5076 I N 2.230 122.769 120.570 -0.052 0.000 2.202 5076 I HA -0.112 4.058 4.170 -0.001 0.000 0.242 5076 I C 3.103 179.064 176.117 -0.259 0.000 1.091 5076 I CA 1.203 62.399 61.300 -0.174 0.000 1.368 5076 I CB -0.658 37.146 38.000 -0.327 0.000 1.058 5076 I HN 0.432 nan 8.210 nan 0.000 0.410 5077 A N 0.291 122.948 122.820 -0.272 0.000 1.898 5077 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 5077 A C 2.420 179.939 177.584 -0.110 0.000 1.181 5077 A CA 1.602 53.482 52.037 -0.263 0.000 0.620 5077 A CB -0.929 18.030 19.000 -0.067 0.000 0.819 5077 A HN 0.230 nan 8.150 nan 0.000 0.442 5078 V N 0.221 120.036 119.914 -0.166 0.000 2.343 5078 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 5078 V C 2.625 178.610 176.094 -0.183 0.000 1.051 5078 V CA 2.433 64.530 62.300 -0.339 0.000 1.036 5078 V CB -0.728 30.716 31.823 -0.632 0.000 0.654 5078 V HN 0.751 nan 8.190 nan 0.000 0.451 5079 E N 0.901 121.030 120.200 -0.119 0.000 2.058 5079 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 5079 E C 2.095 178.708 176.600 0.021 0.000 0.997 5079 E CA 2.034 58.423 56.400 -0.018 0.000 0.801 5079 E CB -0.275 29.451 29.700 0.043 0.000 0.746 5079 E HN 0.683 nan 8.360 nan 0.000 0.450 5080 E N -0.248 119.949 120.200 -0.005 0.000 2.112 5080 E HA -0.067 4.283 4.350 -0.001 0.000 0.190 5080 E C 2.288 178.904 176.600 0.028 0.000 0.979 5080 E CA 0.766 57.166 56.400 -0.001 0.000 0.814 5080 E CB -0.096 29.580 29.700 -0.040 0.000 0.762 5080 E HN 0.293 nan 8.360 nan 0.000 0.460 5081 L N 0.758 122.027 121.223 0.077 0.000 2.083 5081 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 5081 L C 2.587 179.565 176.870 0.179 0.000 1.083 5081 L CA 1.039 55.971 54.840 0.153 0.000 0.752 5081 L CB -0.445 41.801 42.059 0.311 0.000 0.899 5081 L HN 0.142 nan 8.230 nan 0.000 0.433 5082 A N -0.605 122.367 122.820 0.253 0.000 1.902 5082 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 5082 A C 2.215 179.854 177.584 0.091 0.000 1.181 5082 A CA 1.460 53.622 52.037 0.207 0.000 0.623 5082 A CB -0.449 18.663 19.000 0.187 0.000 0.818 5082 A HN 0.469 nan 8.150 nan 0.000 0.443 5083 Q N -0.632 119.204 119.800 0.060 0.000 2.135 5083 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 5083 Q C 1.741 177.744 176.000 0.005 0.000 0.981 5083 Q CA 1.346 57.163 55.803 0.022 0.000 0.856 5083 Q CB -0.282 28.456 28.738 -0.000 0.000 0.902 5083 Q HN 0.689 nan 8.270 nan 0.000 0.425 5084 L N -1.477 119.751 121.223 0.008 0.000 2.554 5084 L HA 0.097 4.436 4.340 -0.001 0.000 0.226 5084 L C 1.224 178.089 176.870 -0.008 0.000 1.137 5084 L CA 0.593 55.429 54.840 -0.007 0.000 0.863 5084 L CB 0.251 42.305 42.059 -0.007 0.000 0.985 5084 L HN 0.421 nan 8.230 nan 0.000 0.451 5085 G N -0.573 108.228 108.800 0.001 0.000 2.205 5085 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.180 5085 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.180 5085 G C 0.195 175.071 174.900 -0.041 0.000 1.004 5085 G CA -0.727 44.365 45.100 -0.013 0.000 0.670 5085 G HN 0.034 nan 8.290 nan 0.000 0.496 5086 I N 1.092 121.623 120.570 -0.064 0.000 2.588 5086 I HA 0.344 4.514 4.170 -0.001 0.000 0.283 5086 I C 1.285 177.290 176.117 -0.188 0.000 1.119 5086 I CA 0.181 61.344 61.300 -0.227 0.000 1.419 5086 I CB 1.023 38.745 38.000 -0.464 0.000 1.394 5086 I HN 0.083 nan 8.210 nan 0.000 0.562 5087 R N 2.779 123.139 120.500 -0.235 0.000 2.469 5087 R HA 0.200 4.539 4.340 -0.001 0.000 0.250 5087 R C -0.240 176.017 176.300 -0.071 0.000 0.909 5087 R CA 0.210 56.271 56.100 -0.065 0.000 1.050 5087 R CB 0.599 30.884 30.300 -0.026 0.000 1.256 5087 R HN 0.545 nan 8.270 nan 0.000 0.550 5088 T N 1.241 115.620 114.554 -0.291 0.000 2.879 5088 T HA 0.592 4.942 4.350 -0.001 0.000 0.290 5088 T C -1.063 173.408 174.700 -0.382 0.000 0.993 5088 T CA -0.298 61.701 62.100 -0.168 0.000 0.975 5088 T CB 1.343 70.150 68.868 -0.103 0.000 0.981 5088 T HN -0.169 nan 8.240 nan 0.000 0.439 5089 F N 2.503 122.446 119.950 -0.010 0.000 2.493 5089 F HA 0.584 5.111 4.527 0.000 0.000 0.329 5089 F C -0.327 175.466 175.800 -0.010 0.000 1.126 5089 F CA -1.101 56.892 58.000 -0.011 0.000 0.937 5089 F CB 1.414 40.403 39.000 -0.018 0.000 1.146 5089 F HN 0.231 nan 8.300 nan 0.000 0.442 5090 L N 4.054 125.355 121.223 0.129 0.000 2.318 5090 L HA 0.541 4.880 4.340 -0.001 0.000 0.277 5090 L C -0.152 176.765 176.870 0.078 0.000 1.008 5090 L CA -0.930 53.957 54.840 0.077 0.000 0.846 5090 L CB 1.444 43.520 42.059 0.027 0.000 1.220 5090 L HN 0.468 nan 8.230 nan 0.000 0.423 5091 R N 3.412 123.954 120.500 0.070 0.000 2.389 5091 R HA 0.478 4.818 4.340 -0.001 0.000 0.295 5091 R C -1.030 175.290 176.300 0.034 0.000 1.075 5091 R CA -0.076 56.056 56.100 0.053 0.000 1.005 5091 R CB 0.756 31.079 30.300 0.038 0.000 0.987 5091 R HN 0.536 nan 8.270 nan 0.000 0.452 5092 I N 3.559 124.147 120.570 0.030 0.000 2.447 5092 I HA 0.711 4.880 4.170 -0.001 0.000 0.287 5092 I C -0.617 175.511 176.117 0.020 0.000 1.023 5092 I CA -0.028 61.284 61.300 0.020 0.000 1.083 5092 I CB 1.919 39.926 38.000 0.011 0.000 1.245 5092 I HN 0.718 nan 8.210 nan 0.000 0.434 5093 G N 4.011 112.824 108.800 0.021 0.000 2.730 5093 G HA2 0.713 4.672 3.960 -0.001 0.000 0.289 5093 G HA3 0.713 4.672 3.960 -0.001 0.000 0.289 5093 G C -1.144 173.770 174.900 0.024 0.000 1.341 5093 G CA -0.498 44.615 45.100 0.021 0.000 0.932 5093 G HN 0.633 nan 8.290 nan 0.000 0.481 5094 T N -2.436 112.133 114.554 0.024 0.000 2.918 5094 T HA 0.763 5.112 4.350 -0.001 0.000 0.286 5094 T C -0.353 174.367 174.700 0.032 0.000 1.026 5094 T CA -0.744 61.372 62.100 0.027 0.000 1.031 5094 T CB 2.109 70.991 68.868 0.023 0.000 1.046 5094 T HN 0.736 nan 8.240 nan 0.000 0.479 5095 T N -0.030 114.543 114.554 0.032 0.000 2.821 5095 T HA 0.675 5.024 4.350 -0.001 0.000 0.306 5095 T C 0.228 174.945 174.700 0.028 0.000 1.313 5095 T CA -0.185 61.935 62.100 0.034 0.000 1.012 5095 T CB 1.291 70.175 68.868 0.027 0.000 1.298 5095 T HN 1.092 nan 8.240 nan 0.000 0.502 5096 G N 0.650 109.468 108.800 0.029 0.000 2.557 5096 G HA2 0.711 4.671 3.960 -0.001 0.000 0.292 5096 G HA3 0.711 4.671 3.960 -0.001 0.000 0.292 5096 G C -0.570 174.333 174.900 0.005 0.000 1.237 5096 G CA -0.082 45.029 45.100 0.019 0.000 0.978 5096 G HN 1.010 nan 8.290 nan 0.000 0.498 5097 A N -0.992 121.823 122.820 -0.009 0.000 2.469 5097 A HA 0.639 4.959 4.320 -0.001 0.000 0.299 5097 A C 0.384 177.949 177.584 -0.033 0.000 1.098 5097 A CA -0.506 51.507 52.037 -0.040 0.000 0.737 5097 A CB 1.339 20.297 19.000 -0.071 0.000 1.312 5097 A HN 1.227 nan 8.150 nan 0.000 0.414 5098 I N -2.564 117.968 120.570 -0.063 0.000 4.154 5098 I HA 0.279 4.449 4.170 -0.001 0.000 0.334 5098 I C -0.317 175.767 176.117 -0.055 0.000 1.371 5098 I CA -0.130 61.143 61.300 -0.044 0.000 1.110 5098 I CB 0.370 38.328 38.000 -0.069 0.000 1.085 5098 I HN 0.315 nan 8.210 nan 0.000 0.398 5099 Q N 2.946 122.696 119.800 -0.083 0.000 2.257 5099 Q HA 0.354 4.694 4.340 -0.001 0.000 0.255 5099 Q C -1.740 174.184 176.000 -0.126 0.000 0.920 5099 Q CA -2.136 53.612 55.803 -0.091 0.000 0.927 5099 Q CB 1.661 30.341 28.738 -0.096 0.000 1.229 5099 Q HN 0.073 nan 8.270 nan 0.000 0.433 5100 P HA -0.145 nan 4.420 nan 0.000 0.219 5100 P C 0.139 177.194 177.300 -0.409 0.000 1.146 5100 P CA 1.483 64.400 63.100 -0.306 0.000 0.808 5100 P CB 0.270 31.723 31.700 -0.412 0.000 0.779 5101 H N -1.437 117.611 119.070 -0.038 0.000 2.520 5101 H HA 0.310 4.865 4.556 -0.001 0.000 0.284 5101 H C 0.625 175.910 175.328 -0.071 0.000 1.037 5101 H CA -0.390 55.644 56.048 -0.024 0.000 1.168 5101 H CB -0.280 29.489 29.762 0.013 0.000 1.497 5101 H HN 0.101 nan 8.280 nan 0.000 0.547 5102 I N 2.151 122.656 120.570 -0.109 0.000 2.304 5102 I HA 0.095 4.264 4.170 -0.001 0.000 0.291 5102 I C -0.309 175.765 176.117 -0.072 0.000 1.018 5102 I CA -0.588 60.569 61.300 -0.239 0.000 1.260 5102 I CB 0.636 38.400 38.000 -0.393 0.000 1.390 5102 I HN 0.256 nan 8.210 nan 0.000 0.475 5103 N N 5.192 123.901 118.700 0.015 0.000 2.492 5103 N HA 0.304 5.043 4.740 -0.001 0.000 0.289 5103 N C -0.383 175.137 175.510 0.017 0.000 1.133 5103 N CA -0.596 52.470 53.050 0.026 0.000 0.961 5103 N CB 2.012 40.532 38.487 0.054 0.000 1.186 5103 N HN 0.158 nan 8.380 nan 0.000 0.493 5104 V N 0.981 120.899 119.914 0.006 0.000 2.617 5104 V HA 0.184 4.303 4.120 -0.001 0.000 0.304 5104 V C 1.519 177.607 176.094 -0.010 0.000 1.040 5104 V CA 1.652 63.952 62.300 -0.000 0.000 1.149 5104 V CB 0.136 31.958 31.823 -0.002 0.000 0.914 5104 V HN 1.058 nan 8.190 nan 0.000 0.487 5105 G N 3.829 112.615 108.800 -0.023 0.000 2.232 5105 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.226 5105 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.226 5105 G C -0.020 174.837 174.900 -0.072 0.000 0.996 5105 G CA 0.025 45.081 45.100 -0.072 0.000 0.626 5105 G HN 0.668 nan 8.290 nan 0.000 0.509 5106 D N 0.248 120.657 120.400 0.014 0.000 2.368 5106 D HA 0.489 5.128 4.640 -0.001 0.000 0.240 5106 D C 0.502 176.863 176.300 0.101 0.000 1.169 5106 D CA 0.105 54.158 54.000 0.089 0.000 0.906 5106 D CB 1.683 42.619 40.800 0.227 0.000 1.187 5106 D HN 0.216 nan 8.370 nan 0.000 0.435 5107 V N 1.795 121.791 119.914 0.136 0.000 2.513 5107 V HA 0.365 4.485 4.120 -0.001 0.000 0.299 5107 V C -0.012 176.165 176.094 0.137 0.000 1.035 5107 V CA -0.747 61.632 62.300 0.131 0.000 0.889 5107 V CB 1.433 33.343 31.823 0.144 0.000 0.988 5107 V HN 0.267 nan 8.190 nan 0.000 0.440 5108 L N 5.116 126.401 121.223 0.104 0.000 2.313 5108 L HA 0.669 5.008 4.340 -0.001 0.000 0.283 5108 L C -0.781 176.123 176.870 0.057 0.000 1.013 5108 L CA -0.805 54.091 54.840 0.094 0.000 0.816 5108 L CB 1.913 44.010 42.059 0.062 0.000 1.236 5108 L HN 0.312 nan 8.230 nan 0.000 0.419 5109 V N 1.635 121.579 119.914 0.050 0.000 2.384 5109 V HA 0.320 4.439 4.120 -0.001 0.000 0.287 5109 V C 0.179 176.288 176.094 0.025 0.000 1.020 5109 V CA -0.426 61.889 62.300 0.026 0.000 0.850 5109 V CB 1.823 33.651 31.823 0.009 0.000 0.987 5109 V HN 0.745 nan 8.190 nan 0.000 0.436 5110 T N 3.298 117.862 114.554 0.017 0.000 2.743 5110 T HA 0.208 4.557 4.350 -0.001 0.000 0.293 5110 T C 1.322 176.033 174.700 0.020 0.000 0.945 5110 T CA 0.164 62.272 62.100 0.012 0.000 1.030 5110 T CB 1.197 70.066 68.868 0.002 0.000 0.912 5110 T HN 0.954 nan 8.240 nan 0.000 0.483 5111 T N 0.657 115.227 114.554 0.026 0.000 2.978 5111 T HA 0.483 4.832 4.350 -0.001 0.000 0.262 5111 T C 0.737 175.456 174.700 0.031 0.000 1.063 5111 T CA 0.276 62.403 62.100 0.044 0.000 1.140 5111 T CB 0.165 69.068 68.868 0.058 0.000 0.886 5111 T HN 0.768 nan 8.240 nan 0.000 0.470 5112 A N -0.058 122.768 122.820 0.009 0.000 2.586 5112 A HA 0.675 4.995 4.320 -0.001 0.000 0.291 5112 A C -1.168 176.399 177.584 -0.028 0.000 1.062 5112 A CA -0.864 51.171 52.037 -0.003 0.000 0.666 5112 A CB 1.128 20.123 19.000 -0.008 0.000 1.281 5112 A HN 0.202 nan 8.150 nan 0.000 0.421 5113 S N -0.323 115.357 115.700 -0.035 0.000 2.526 5113 S HA 0.588 5.057 4.470 -0.001 0.000 0.293 5113 S C -0.444 174.100 174.600 -0.093 0.000 1.092 5113 S CA -0.565 57.593 58.200 -0.069 0.000 0.980 5113 S CB 1.705 64.875 63.200 -0.051 0.000 1.048 5113 S HN 0.952 nan 8.310 nan 0.000 0.483 5114 V N 3.284 123.089 119.914 -0.182 0.000 2.529 5114 V HA 0.146 4.265 4.120 -0.001 0.000 0.292 5114 V C 0.609 176.611 176.094 -0.153 0.000 1.028 5114 V CA 0.086 62.237 62.300 -0.247 0.000 1.074 5114 V CB -0.189 31.279 31.823 -0.591 0.000 0.958 5114 V HN 0.701 nan 8.190 nan 0.000 0.481 5115 R N 5.431 125.894 120.500 -0.061 0.000 2.891 5115 R HA 0.324 4.664 4.340 -0.001 0.000 0.248 5115 R C -0.024 176.308 176.300 0.055 0.000 1.439 5115 R CA -0.127 55.979 56.100 0.011 0.000 1.288 5115 R CB 0.011 30.344 30.300 0.054 0.000 1.212 5115 R HN 0.668 nan 8.270 nan 0.000 0.605 5116 L N 2.022 123.282 121.223 0.061 0.000 2.912 5116 L HA 0.150 4.489 4.340 -0.001 0.000 0.240 5116 L C 0.253 177.211 176.870 0.147 0.000 1.262 5116 L CA -0.290 54.657 54.840 0.178 0.000 1.058 5116 L CB -0.672 41.535 42.059 0.248 0.000 1.383 5116 L HN 0.499 nan 8.230 nan 0.000 0.512 5117 D N -1.294 119.167 120.400 0.102 0.000 2.525 5117 D HA 0.310 4.950 4.640 -0.001 0.000 0.249 5117 D C 0.735 177.088 176.300 0.089 0.000 1.072 5117 D CA -0.348 53.698 54.000 0.077 0.000 1.067 5117 D CB 1.899 42.727 40.800 0.046 0.000 1.282 5117 D HN -0.068 nan 8.370 nan 0.000 0.587 5118 G N -0.992 107.845 108.800 0.061 0.000 2.651 5118 G HA2 0.211 4.171 3.960 -0.001 0.000 0.207 5118 G HA3 0.211 4.171 3.960 -0.001 0.000 0.207 5118 G C 1.316 176.233 174.900 0.029 0.000 1.131 5118 G CA 0.617 45.758 45.100 0.068 0.000 0.816 5118 G HN 0.614 nan 8.290 nan 0.000 0.534 5119 A N 1.748 124.537 122.820 -0.051 0.000 1.969 5119 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 5119 A C 2.679 180.355 177.584 0.153 0.000 1.169 5119 A CA 2.366 54.329 52.037 -0.123 0.000 0.635 5119 A CB -0.689 18.285 19.000 -0.044 0.000 0.810 5119 A HN 0.715 nan 8.150 nan 0.000 0.445 5120 S N 0.334 116.136 115.700 0.171 0.000 2.383 5120 S HA -0.147 4.322 4.470 -0.001 0.000 0.229 5120 S C 1.703 176.461 174.600 0.263 0.000 1.030 5120 S CA 1.574 59.914 58.200 0.234 0.000 1.002 5120 S CB -0.786 62.495 63.200 0.135 0.000 0.829 5120 S HN 0.451 nan 8.310 nan 0.000 0.467 5121 L N 0.800 122.155 121.223 0.220 0.000 2.456 5121 L HA 0.018 4.358 4.340 -0.001 0.000 0.224 5121 L C 2.304 179.260 176.870 0.145 0.000 1.148 5121 L CA 0.965 55.913 54.840 0.180 0.000 0.825 5121 L CB -0.677 41.480 42.059 0.164 0.000 0.937 5121 L HN 0.501 nan 8.230 nan 0.000 0.450 5122 H N -1.788 117.229 119.070 -0.088 0.000 2.551 5122 H HA 0.021 4.577 4.556 -0.001 0.000 0.266 5122 H C 1.281 176.225 175.328 -0.640 0.000 0.977 5122 H CA 0.624 56.463 56.048 -0.349 0.000 1.163 5122 H CB 0.414 29.908 29.762 -0.447 0.000 1.381 5122 H HN 0.360 nan 8.280 nan 0.000 0.581 5123 F N -0.275 119.700 119.950 0.041 0.000 2.667 5123 F HA 0.429 4.956 4.527 -0.000 0.000 0.288 5123 F C 0.893 176.603 175.800 -0.151 0.000 1.086 5123 F CA 0.001 57.965 58.000 -0.061 0.000 1.297 5123 F CB 0.992 39.942 39.000 -0.083 0.000 1.059 5123 F HN -0.038 nan 8.300 nan 0.000 0.624 5124 A N 0.306 123.142 122.820 0.027 0.000 2.604 5124 A HA 0.635 4.955 4.320 -0.001 0.000 0.295 5124 A C -2.817 174.784 177.584 0.029 0.000 1.067 5124 A CA -1.439 50.542 52.037 -0.094 0.000 0.683 5124 A CB 0.708 19.469 19.000 -0.399 0.000 1.281 5124 A HN -0.179 nan 8.150 nan 0.000 0.407 5125 P HA 0.156 nan 4.420 nan 0.000 0.272 5125 P C 0.831 178.209 177.300 0.131 0.000 1.230 5125 P CA -0.272 62.876 63.100 0.080 0.000 0.788 5125 P CB 0.502 32.245 31.700 0.072 0.000 0.949 5126 M N 1.590 121.255 119.600 0.108 0.000 2.195 5126 M HA -0.210 4.269 4.480 -0.001 0.000 0.260 5126 M C 1.472 177.847 176.300 0.125 0.000 1.066 5126 M CA 1.968 57.336 55.300 0.114 0.000 1.089 5126 M CB -1.295 31.357 32.600 0.088 0.000 1.377 5126 M HN 0.332 nan 8.290 nan 0.000 0.411 5127 E N -0.972 119.301 120.200 0.121 0.000 2.209 5127 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 5127 E C 0.378 177.051 176.600 0.121 0.000 0.993 5127 E CA 0.652 57.114 56.400 0.103 0.000 0.819 5127 E CB -0.528 29.227 29.700 0.092 0.000 0.745 5127 E HN 0.502 nan 8.360 nan 0.000 0.477 5128 F N 2.528 122.497 119.950 0.033 0.000 2.484 5128 F HA 0.175 4.701 4.527 -0.001 0.000 0.360 5128 F C -2.044 173.773 175.800 0.028 0.000 1.101 5128 F CA -2.951 55.069 58.000 0.032 0.000 1.251 5128 F CB 0.638 39.663 39.000 0.042 0.000 1.132 5128 F HN -0.144 nan 8.300 nan 0.000 0.570 5129 P HA 0.175 nan 4.420 nan 0.000 0.281 5129 P C -1.305 176.020 177.300 0.041 0.000 1.252 5129 P CA -0.439 62.577 63.100 -0.141 0.000 0.778 5129 P CB 1.285 32.838 31.700 -0.244 0.000 0.895 5130 A N 3.934 126.807 122.820 0.089 0.000 3.026 5130 A HA 0.281 4.601 4.320 -0.001 0.000 0.272 5130 A C 0.207 177.820 177.584 0.049 0.000 1.782 5130 A CA -0.280 51.818 52.037 0.101 0.000 1.451 5130 A CB -0.962 18.076 19.000 0.063 0.000 1.081 5130 A HN 0.469 nan 8.150 nan 0.000 0.611 5131 V N 2.033 121.979 119.914 0.053 0.000 2.483 5131 V HA 0.730 4.850 4.120 -0.001 0.000 0.295 5131 V C 0.558 176.684 176.094 0.055 0.000 1.035 5131 V CA -0.246 62.070 62.300 0.028 0.000 0.896 5131 V CB 1.462 33.275 31.823 -0.016 0.000 0.986 5131 V HN 0.948 nan 8.190 nan 0.000 0.447 5132 A N 4.246 127.099 122.820 0.055 0.000 2.332 5132 A HA 0.416 4.736 4.320 -0.001 0.000 0.258 5132 A C 0.046 177.686 177.584 0.092 0.000 1.087 5132 A CA -0.167 51.908 52.037 0.064 0.000 0.802 5132 A CB 0.196 19.226 19.000 0.051 0.000 1.042 5132 A HN 1.042 nan 8.150 nan 0.000 0.489 5133 D N -0.098 120.356 120.400 0.090 0.000 2.414 5133 D HA 0.132 4.772 4.640 -0.001 0.000 0.242 5133 D C 0.542 176.923 176.300 0.135 0.000 1.129 5133 D CA -0.042 54.025 54.000 0.111 0.000 0.885 5133 D CB 0.174 41.027 40.800 0.088 0.000 1.198 5133 D HN 0.355 nan 8.370 nan 0.000 0.437 5134 F N 3.560 123.518 119.950 0.014 0.000 2.186 5134 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 5134 F C 2.093 177.898 175.800 0.008 0.000 1.090 5134 F CA 1.388 59.393 58.000 0.008 0.000 1.307 5134 F CB -0.421 38.581 39.000 0.004 0.000 1.019 5134 F HN 0.525 nan 8.300 nan 0.000 0.489 5135 A N -0.755 122.064 122.820 -0.001 0.000 1.902 5135 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 5135 A C 2.397 179.910 177.584 -0.117 0.000 1.181 5135 A CA 1.838 53.827 52.037 -0.079 0.000 0.623 5135 A CB -1.612 17.388 19.000 0.001 0.000 0.818 5135 A HN 0.517 nan 8.150 nan 0.000 0.443 5136 C N -1.228 118.034 119.300 -0.064 0.000 2.432 5136 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 5136 C C 3.060 177.992 174.990 -0.096 0.000 1.249 5136 C CA 1.549 60.534 59.018 -0.055 0.000 1.725 5136 C CB -1.517 26.221 27.740 -0.003 0.000 2.028 5136 C HN 0.646 nan 8.230 nan 0.000 0.477 5137 T N 0.544 115.023 114.554 -0.125 0.000 2.684 5137 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 5137 T C 1.790 176.347 174.700 -0.239 0.000 1.036 5137 T CA 2.211 64.220 62.100 -0.150 0.000 1.148 5137 T CB -0.563 68.233 68.868 -0.120 0.000 0.863 5137 T HN 0.598 nan 8.240 nan 0.000 0.436 5138 T N 2.038 116.345 114.554 -0.412 0.000 2.652 5138 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 5138 T C 2.394 176.973 174.700 -0.202 0.000 1.039 5138 T CA 1.343 63.209 62.100 -0.390 0.000 1.153 5138 T CB -0.663 67.910 68.868 -0.490 0.000 0.863 5138 T HN 0.446 nan 8.240 nan 0.000 0.428 5139 A N 0.995 123.720 122.820 -0.158 0.000 1.940 5139 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 5139 A C 2.320 179.855 177.584 -0.083 0.000 1.176 5139 A CA 1.362 53.340 52.037 -0.100 0.000 0.631 5139 A CB -0.862 18.092 19.000 -0.077 0.000 0.814 5139 A HN 0.491 nan 8.150 nan 0.000 0.446 5140 L N -0.841 120.333 121.223 -0.082 0.000 2.027 5140 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 5140 L C 2.532 179.366 176.870 -0.059 0.000 1.074 5140 L CA 1.013 55.817 54.840 -0.060 0.000 0.745 5140 L CB -0.554 41.478 42.059 -0.045 0.000 0.898 5140 L HN 0.238 nan 8.230 nan 0.000 0.433 5141 V N -0.160 119.711 119.914 -0.073 0.000 2.343 5141 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 5141 V C 2.364 178.423 176.094 -0.058 0.000 1.051 5141 V CA 1.775 64.038 62.300 -0.061 0.000 1.036 5141 V CB -0.477 31.304 31.823 -0.070 0.000 0.654 5141 V HN 0.451 nan 8.190 nan 0.000 0.451 5142 E N 0.166 120.324 120.200 -0.070 0.000 2.106 5142 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 5142 E C 2.318 178.887 176.600 -0.053 0.000 0.984 5142 E CA 1.224 57.589 56.400 -0.058 0.000 0.806 5142 E CB -0.288 29.374 29.700 -0.063 0.000 0.750 5142 E HN 0.609 nan 8.360 nan 0.000 0.458 5143 A N 1.480 124.266 122.820 -0.058 0.000 1.898 5143 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 5143 A C 2.392 179.935 177.584 -0.068 0.000 1.181 5143 A CA 1.496 53.496 52.037 -0.061 0.000 0.620 5143 A CB -0.541 18.421 19.000 -0.064 0.000 0.819 5143 A HN 0.284 nan 8.150 nan 0.000 0.442 5144 A N -0.106 122.679 122.820 -0.058 0.000 1.902 5144 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 5144 A C 2.129 179.693 177.584 -0.032 0.000 1.181 5144 A CA 1.819 53.828 52.037 -0.047 0.000 0.623 5144 A CB -0.427 18.561 19.000 -0.020 0.000 0.818 5144 A HN 0.517 nan 8.150 nan 0.000 0.443 5145 K N 0.212 120.592 120.400 -0.032 0.000 2.057 5145 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 5145 K C 2.363 178.948 176.600 -0.024 0.000 1.049 5145 K CA 1.587 57.859 56.287 -0.025 0.000 0.931 5145 K CB -0.268 32.216 32.500 -0.027 0.000 0.714 5145 K HN 0.673 nan 8.250 nan 0.000 0.440 5146 S N 1.354 117.033 115.700 -0.034 0.000 2.469 5146 S HA -0.123 4.347 4.470 -0.001 0.000 0.238 5146 S C 1.764 176.344 174.600 -0.033 0.000 0.998 5146 S CA 1.143 59.324 58.200 -0.033 0.000 0.957 5146 S CB -0.593 62.584 63.200 -0.038 0.000 0.764 5146 S HN 0.489 nan 8.310 nan 0.000 0.514 5147 I N -3.446 117.099 120.570 -0.042 0.000 4.081 5147 I HA 0.619 4.789 4.170 -0.001 0.000 0.333 5147 I C 1.115 177.242 176.117 0.017 0.000 1.413 5147 I CA -0.002 61.275 61.300 -0.039 0.000 1.110 5147 I CB 0.003 37.934 38.000 -0.114 0.000 1.082 5147 I HN 0.241 nan 8.210 nan 0.000 0.402 5148 G N 1.846 110.659 108.800 0.021 0.000 2.160 5148 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.251 5148 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.251 5148 G C 0.455 175.406 174.900 0.085 0.000 1.008 5148 G CA 0.114 45.239 45.100 0.042 0.000 0.724 5148 G HN 0.995 nan 8.290 nan 0.000 0.514 5149 A N -0.227 122.673 122.820 0.133 0.000 2.445 5149 A HA 0.612 4.931 4.320 -0.001 0.000 0.242 5149 A C 0.923 178.544 177.584 0.062 0.000 1.075 5149 A CA 1.076 53.238 52.037 0.208 0.000 0.777 5149 A CB 0.334 19.556 19.000 0.370 0.000 1.013 5149 A HN 0.856 nan 8.150 nan 0.000 0.493 5150 T N 2.964 117.531 114.554 0.021 0.000 2.738 5150 T HA 0.389 4.738 4.350 -0.001 0.000 0.294 5150 T C 0.086 174.733 174.700 -0.090 0.000 0.914 5150 T CA 0.409 62.480 62.100 -0.049 0.000 1.052 5150 T CB -0.139 68.712 68.868 -0.028 0.000 0.897 5150 T HN 0.622 nan 8.240 nan 0.000 0.522 5151 T N 4.744 119.194 114.554 -0.174 0.000 2.824 5151 T HA 0.355 4.704 4.350 -0.001 0.000 0.280 5151 T C -0.350 174.138 174.700 -0.353 0.000 0.995 5151 T CA -0.742 61.270 62.100 -0.146 0.000 1.009 5151 T CB 0.706 69.538 68.868 -0.059 0.000 0.955 5151 T HN 0.515 nan 8.240 nan 0.000 0.452 5152 H N 1.385 120.467 119.070 0.020 0.000 2.489 5152 H HA 0.524 5.080 4.556 -0.001 0.000 0.343 5152 H C -0.884 174.452 175.328 0.012 0.000 1.086 5152 H CA -0.527 55.531 56.048 0.017 0.000 1.198 5152 H CB 1.729 31.501 29.762 0.017 0.000 1.490 5152 H HN 0.272 nan 8.280 nan 0.000 0.504 5153 V N 2.570 122.545 119.914 0.102 0.000 2.409 5153 V HA 0.698 4.818 4.120 -0.001 0.000 0.291 5153 V C 0.550 176.683 176.094 0.065 0.000 1.020 5153 V CA -0.299 62.039 62.300 0.064 0.000 0.848 5153 V CB 1.291 33.137 31.823 0.038 0.000 0.990 5153 V HN 1.095 nan 8.190 nan 0.000 0.430 5154 G N 3.225 112.055 108.800 0.049 0.000 2.399 5154 G HA2 0.397 4.357 3.960 -0.001 0.000 0.256 5154 G HA3 0.397 4.357 3.960 -0.001 0.000 0.256 5154 G C -1.452 173.453 174.900 0.009 0.000 1.236 5154 G CA -0.403 44.718 45.100 0.034 0.000 0.914 5154 G HN 0.503 nan 8.290 nan 0.000 0.482 5155 V N 0.804 120.712 119.914 -0.010 0.000 2.509 5155 V HA 0.663 4.783 4.120 -0.001 0.000 0.284 5155 V C 0.272 176.318 176.094 -0.080 0.000 1.047 5155 V CA -0.089 62.185 62.300 -0.043 0.000 0.952 5155 V CB 1.324 33.119 31.823 -0.047 0.000 0.988 5155 V HN 0.776 nan 8.190 nan 0.000 0.469 5156 T N 3.398 117.891 114.554 -0.102 0.000 2.863 5156 T HA 0.682 5.031 4.350 -0.001 0.000 0.285 5156 T C -0.165 174.413 174.700 -0.203 0.000 1.009 5156 T CA -0.308 61.712 62.100 -0.133 0.000 0.989 5156 T CB 1.701 70.523 68.868 -0.076 0.000 1.004 5156 T HN 0.916 nan 8.240 nan 0.000 0.455 5157 A N 1.972 124.618 122.820 -0.290 0.000 2.274 5157 A HA 0.671 4.990 4.320 -0.001 0.000 0.309 5157 A C 0.201 177.715 177.584 -0.117 0.000 1.226 5157 A CA -0.525 51.295 52.037 -0.362 0.000 0.853 5157 A CB 0.621 19.211 19.000 -0.682 0.000 1.146 5157 A HN 0.630 nan 8.150 nan 0.000 0.518 5158 S N 1.971 117.618 115.700 -0.089 0.000 2.594 5158 S HA 0.530 4.999 4.470 -0.001 0.000 0.322 5158 S C -0.235 174.371 174.600 0.009 0.000 1.085 5158 S CA -0.331 57.858 58.200 -0.017 0.000 1.116 5158 S CB 0.411 63.595 63.200 -0.026 0.000 0.979 5158 S HN 0.995 nan 8.310 nan 0.000 0.465 5159 S N 3.218 118.928 115.700 0.017 0.000 2.509 5159 S HA 0.372 4.841 4.470 -0.001 0.000 0.297 5159 S C 0.399 174.979 174.600 -0.033 0.000 1.118 5159 S CA -0.595 57.591 58.200 -0.023 0.000 1.074 5159 S CB 1.184 64.309 63.200 -0.125 0.000 1.038 5159 S HN 0.708 nan 8.310 nan 0.000 0.498 5160 D N 1.992 122.379 120.400 -0.022 0.000 2.363 5160 D HA 0.109 4.749 4.640 -0.001 0.000 0.220 5160 D C 0.662 176.946 176.300 -0.027 0.000 0.994 5160 D CA 0.792 54.787 54.000 -0.008 0.000 0.890 5160 D CB 0.190 41.005 40.800 0.024 0.000 0.906 5160 D HN 0.714 nan 8.370 nan 0.000 0.530 5161 T N -4.117 110.386 114.554 -0.086 0.000 2.906 5161 T HA 0.280 4.630 4.350 -0.001 0.000 0.295 5161 T C 0.512 175.144 174.700 -0.114 0.000 1.061 5161 T CA -0.875 61.185 62.100 -0.065 0.000 1.000 5161 T CB 1.142 69.962 68.868 -0.080 0.000 1.103 5161 T HN -0.124 nan 8.240 nan 0.000 0.486 5162 F N 0.259 120.069 119.950 -0.232 0.000 2.293 5162 F HA 0.159 4.686 4.527 -0.001 0.000 0.297 5162 F C 1.006 176.470 175.800 -0.559 0.000 1.089 5162 F CA 0.891 58.636 58.000 -0.425 0.000 1.377 5162 F CB -0.023 38.661 39.000 -0.527 0.000 1.051 5162 F HN 0.697 nan 8.300 nan 0.000 0.511 5163 Y N 0.320 120.562 120.300 -0.096 0.000 2.435 5163 Y HA 0.146 4.695 4.550 -0.001 0.000 0.251 5163 Y C -0.544 175.172 175.900 -0.306 0.000 1.077 5163 Y CA 0.278 58.274 58.100 -0.174 0.000 1.243 5163 Y CB -1.808 36.641 38.460 -0.018 0.000 1.107 5163 Y HN -0.234 nan 8.280 nan 0.000 0.496 5164 P HA -0.069 nan 4.420 nan 0.000 0.219 5164 P C 1.460 178.471 177.300 -0.482 0.000 1.150 5164 P CA 2.049 65.010 63.100 -0.232 0.000 0.814 5164 P CB -0.191 31.442 31.700 -0.112 0.000 0.787 5165 G N 0.125 108.525 108.800 -0.666 0.000 2.471 5165 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 5165 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 5165 G C 1.370 175.787 174.900 -0.806 0.000 1.125 5165 G CA 0.307 44.728 45.100 -1.132 0.000 0.775 5165 G HN 0.369 nan 8.290 nan 0.000 0.548 5166 Q N -0.611 118.723 119.800 -0.778 0.000 2.188 5166 Q HA 0.209 4.548 4.340 -0.001 0.000 0.212 5166 Q C 0.108 175.770 176.000 -0.564 0.000 0.846 5166 Q CA -0.248 54.868 55.803 -1.145 0.000 0.989 5166 Q CB 0.471 28.441 28.738 -1.281 0.000 1.114 5166 Q HN 0.577 nan 8.270 nan 0.000 0.488 5167 E N 1.628 121.614 120.200 -0.356 0.000 2.360 5167 E HA -0.230 4.120 4.350 -0.001 0.000 0.238 5167 E C -0.945 175.469 176.600 -0.310 0.000 1.186 5167 E CA 0.127 56.372 56.400 -0.258 0.000 0.719 5167 E CB -0.340 29.356 29.700 -0.006 0.000 1.236 5167 E HN 0.361 nan 8.360 nan 0.000 0.386 5168 R N 0.096 120.408 120.500 -0.313 0.000 2.265 5168 R HA 0.174 4.513 4.340 -0.001 0.000 0.314 5168 R C 0.245 176.421 176.300 -0.207 0.000 1.053 5168 R CA -0.067 55.942 56.100 -0.152 0.000 0.931 5168 R CB 0.414 30.689 30.300 -0.041 0.000 1.024 5168 R HN 0.200 nan 8.270 nan 0.000 0.457 5169 Y N 0.234 120.561 120.300 0.044 0.000 2.444 5169 Y HA -0.003 4.547 4.550 -0.001 0.000 0.249 5169 Y C 0.696 176.613 175.900 0.028 0.000 1.134 5169 Y CA -0.349 57.769 58.100 0.031 0.000 1.261 5169 Y CB 0.488 38.959 38.460 0.018 0.000 1.143 5169 Y HN 0.546 nan 8.280 nan 0.000 0.523 5170 D N 1.238 121.743 120.400 0.176 0.000 2.688 5170 D HA 0.064 4.703 4.640 -0.001 0.000 0.228 5170 D C 0.089 176.430 176.300 0.068 0.000 1.116 5170 D CA 0.189 54.263 54.000 0.124 0.000 1.023 5170 D CB -0.325 40.555 40.800 0.132 0.000 1.100 5170 D HN 0.225 nan 8.370 nan 0.000 0.487 5171 T N -3.564 111.001 114.554 0.017 0.000 2.865 5171 T HA 0.216 4.566 4.350 -0.001 0.000 0.294 5171 T C 0.824 175.516 174.700 -0.014 0.000 1.119 5171 T CA -0.967 61.087 62.100 -0.075 0.000 1.007 5171 T CB 1.097 69.898 68.868 -0.111 0.000 1.225 5171 T HN 0.095 nan 8.240 nan 0.000 0.515 5172 Y N 1.727 121.952 120.300 -0.126 0.000 2.069 5172 Y HA -0.233 4.316 4.550 -0.001 0.000 0.278 5172 Y C 2.761 178.638 175.900 -0.039 0.000 1.175 5172 Y CA 2.986 61.040 58.100 -0.077 0.000 1.134 5172 Y CB -0.335 38.072 38.460 -0.087 0.000 0.965 5172 Y HN 0.782 nan 8.280 nan 0.000 0.498 5173 S N -1.165 114.449 115.700 -0.144 0.000 2.425 5173 S HA 0.135 4.605 4.470 -0.001 0.000 0.225 5173 S C 1.865 176.406 174.600 -0.098 0.000 1.024 5173 S CA 0.700 58.785 58.200 -0.192 0.000 0.951 5173 S CB -0.400 62.782 63.200 -0.030 0.000 0.796 5173 S HN 1.056 nan 8.310 nan 0.000 0.498 5174 G N 1.537 110.324 108.800 -0.021 0.000 2.168 5174 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.263 5174 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.263 5174 G C 0.050 175.048 174.900 0.163 0.000 0.977 5174 G CA 0.444 45.586 45.100 0.071 0.000 0.659 5174 G HN 0.859 nan 8.290 nan 0.000 0.533 5175 R N -0.426 120.128 120.500 0.089 0.000 2.532 5175 R HA 0.685 5.024 4.340 -0.001 0.000 0.295 5175 R C -0.925 175.397 176.300 0.037 0.000 0.968 5175 R CA -0.620 55.545 56.100 0.107 0.000 0.916 5175 R CB 1.740 32.076 30.300 0.059 0.000 1.124 5175 R HN 0.122 nan 8.270 nan 0.000 0.463 5176 V N 4.654 124.601 119.914 0.054 0.000 2.531 5176 V HA 0.218 4.337 4.120 -0.001 0.000 0.301 5176 V C 0.035 176.182 176.094 0.089 0.000 1.034 5176 V CA -0.896 61.392 62.300 -0.020 0.000 0.865 5176 V CB 1.690 33.372 31.823 -0.235 0.000 0.995 5176 V HN 0.676 nan 8.190 nan 0.000 0.424 5177 V N 5.967 125.949 119.914 0.114 0.000 2.901 5177 V HA 0.033 4.152 4.120 -0.001 0.000 0.307 5177 V C 1.888 178.042 176.094 0.100 0.000 1.084 5177 V CA 0.764 63.134 62.300 0.117 0.000 1.184 5177 V CB 0.860 32.768 31.823 0.141 0.000 0.941 5177 V HN 0.978 nan 8.190 nan 0.000 0.493 5178 R N 3.654 124.185 120.500 0.052 0.000 2.134 5178 R HA -0.242 4.097 4.340 -0.001 0.000 0.248 5178 R C 2.278 178.557 176.300 -0.035 0.000 1.143 5178 R CA 2.608 58.718 56.100 0.017 0.000 0.957 5178 R CB -0.356 29.945 30.300 0.000 0.000 0.867 5178 R HN 0.838 nan 8.270 nan 0.000 0.441 5179 R N -0.655 119.782 120.500 -0.104 0.000 2.117 5179 R HA -0.169 4.171 4.340 -0.001 0.000 0.243 5179 R C 1.427 177.469 176.300 -0.430 0.000 1.143 5179 R CA 2.045 57.957 56.100 -0.313 0.000 0.968 5179 R CB -0.211 29.803 30.300 -0.478 0.000 0.863 5179 R HN 0.319 nan 8.270 nan 0.000 0.444 5180 F N 0.278 120.246 119.950 0.031 0.000 2.721 5180 F HA 0.268 4.795 4.527 -0.001 0.000 0.301 5180 F C 0.385 176.189 175.800 0.007 0.000 1.096 5180 F CA -0.402 57.615 58.000 0.028 0.000 1.308 5180 F CB 0.442 39.459 39.000 0.029 0.000 1.086 5180 F HN -0.283 nan 8.300 nan 0.000 0.587 5181 K N 0.988 121.474 120.400 0.143 0.000 2.419 5181 K HA 0.225 4.544 4.320 -0.001 0.000 0.282 5181 K C 1.112 177.759 176.600 0.079 0.000 1.056 5181 K CA 0.851 57.226 56.287 0.146 0.000 1.035 5181 K CB 0.155 32.732 32.500 0.127 0.000 0.921 5181 K HN 0.374 nan 8.250 nan 0.000 0.472 5182 G N 1.888 110.749 108.800 0.101 0.000 2.179 5182 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 5182 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 5182 G C 0.971 175.830 174.900 -0.068 0.000 0.977 5182 G CA 0.755 45.867 45.100 0.021 0.000 0.641 5182 G HN 0.678 nan 8.290 nan 0.000 0.533 5183 S N -0.566 115.102 115.700 -0.055 0.000 2.383 5183 S HA 0.040 4.509 4.470 -0.001 0.000 0.227 5183 S C 2.273 176.672 174.600 -0.336 0.000 1.026 5183 S CA 1.652 59.688 58.200 -0.274 0.000 0.981 5183 S CB -0.285 62.920 63.200 0.009 0.000 0.818 5183 S HN 0.647 nan 8.310 nan 0.000 0.472 5184 M N 1.648 121.281 119.600 0.055 0.000 2.080 5184 M HA -0.142 4.337 4.480 -0.001 0.000 0.260 5184 M C 2.528 178.854 176.300 0.042 0.000 1.068 5184 M CA 2.159 57.574 55.300 0.192 0.000 1.109 5184 M CB -0.328 32.441 32.600 0.283 0.000 1.342 5184 M HN 0.462 nan 8.290 nan 0.000 0.405 5185 E N 0.711 120.905 120.200 -0.010 0.000 2.085 5185 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 5185 E C 1.507 178.059 176.600 -0.079 0.000 0.994 5185 E CA 2.097 58.479 56.400 -0.029 0.000 0.801 5185 E CB -0.298 29.384 29.700 -0.030 0.000 0.743 5185 E HN 0.697 nan 8.360 nan 0.000 0.453 5186 E N -0.299 119.776 120.200 -0.208 0.000 2.031 5186 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 5186 E C 2.125 178.632 176.600 -0.154 0.000 0.994 5186 E CA 1.667 57.900 56.400 -0.279 0.000 0.800 5186 E CB -0.425 28.971 29.700 -0.506 0.000 0.752 5186 E HN 0.456 nan 8.360 nan 0.000 0.447 5187 W N 1.385 122.688 121.300 0.006 0.000 2.358 5187 W HA -0.185 4.474 4.660 -0.001 0.000 0.303 5187 W C 2.595 179.079 176.519 -0.059 0.000 1.208 5187 W CA 0.380 57.701 57.345 -0.040 0.000 1.274 5187 W CB -0.218 29.180 29.460 -0.103 0.000 1.138 5187 W HN 0.170 nan 8.180 nan 0.000 0.515 5188 Q N 0.791 120.677 119.800 0.144 0.000 2.061 5188 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 5188 Q C 2.415 178.445 176.000 0.049 0.000 0.984 5188 Q CA 2.224 58.065 55.803 0.062 0.000 0.846 5188 Q CB -0.449 28.308 28.738 0.032 0.000 0.902 5188 Q HN 0.271 nan 8.270 nan 0.000 0.421 5189 A N 0.129 122.972 122.820 0.038 0.000 2.019 5189 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 5189 A C 1.821 179.434 177.584 0.047 0.000 1.164 5189 A CA 1.243 53.297 52.037 0.028 0.000 0.644 5189 A CB -0.357 18.646 19.000 0.005 0.000 0.805 5189 A HN 0.447 nan 8.150 nan 0.000 0.449 5190 M N -1.195 118.455 119.600 0.083 0.000 2.618 5190 M HA 0.153 4.632 4.480 -0.001 0.000 0.240 5190 M C 1.332 177.682 176.300 0.082 0.000 1.123 5190 M CA 0.754 56.116 55.300 0.103 0.000 1.060 5190 M CB 0.149 32.860 32.600 0.185 0.000 1.535 5190 M HN 0.613 nan 8.290 nan 0.000 0.507 5191 G N 0.617 109.455 108.800 0.064 0.000 2.159 5191 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.256 5191 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.256 5191 G C 0.094 175.005 174.900 0.019 0.000 0.977 5191 G CA -0.173 44.950 45.100 0.039 0.000 0.652 5191 G HN 0.317 nan 8.290 nan 0.000 0.531 5192 V N 1.700 121.628 119.914 0.023 0.000 2.599 5192 V HA 0.183 4.302 4.120 -0.001 0.000 0.300 5192 V C 1.860 177.905 176.094 -0.082 0.000 1.034 5192 V CA 1.155 63.427 62.300 -0.046 0.000 1.115 5192 V CB 1.204 32.980 31.823 -0.078 0.000 0.934 5192 V HN 0.406 nan 8.190 nan 0.000 0.485 5193 M N 3.256 122.797 119.600 -0.099 0.000 2.287 5193 M HA 0.100 4.580 4.480 -0.001 0.000 0.266 5193 M C 0.646 176.868 176.300 -0.131 0.000 1.079 5193 M CA 1.039 56.278 55.300 -0.101 0.000 1.146 5193 M CB 0.011 32.569 32.600 -0.070 0.000 1.374 5193 M HN 0.955 nan 8.290 nan 0.000 0.435 5194 N N -1.741 116.855 118.700 -0.173 0.000 3.046 5194 N HA 0.152 4.891 4.740 -0.001 0.000 0.243 5194 N C -1.986 173.378 175.510 -0.244 0.000 1.452 5194 N CA -0.667 52.286 53.050 -0.162 0.000 0.882 5194 N CB 1.089 39.535 38.487 -0.067 0.000 1.425 5194 N HN -0.101 nan 8.380 nan 0.000 0.517 5195 Y N -0.137 120.117 120.300 -0.076 0.000 2.387 5195 Y HA 0.482 5.032 4.550 -0.001 0.000 0.336 5195 Y C 0.487 176.337 175.900 -0.083 0.000 1.067 5195 Y CA -0.063 57.977 58.100 -0.101 0.000 1.114 5195 Y CB 1.479 39.862 38.460 -0.128 0.000 1.208 5195 Y HN 0.789 nan 8.280 nan 0.000 0.458 5196 E N -0.106 120.156 120.200 0.104 0.000 2.391 5196 E HA 0.510 4.860 4.350 -0.001 0.000 0.256 5196 E C -0.936 175.685 176.600 0.036 0.000 0.975 5196 E CA -0.720 55.714 56.400 0.055 0.000 0.881 5196 E CB 1.104 30.824 29.700 0.034 0.000 1.728 5196 E HN 0.462 nan 8.360 nan 0.000 0.446 5197 M N -0.659 118.955 119.600 0.025 0.000 2.289 5197 M HA 0.322 4.802 4.480 -0.001 0.000 0.335 5197 M C 0.042 176.347 176.300 0.007 0.000 0.961 5197 M CA 0.238 55.547 55.300 0.014 0.000 1.018 5197 M CB 0.668 33.281 32.600 0.021 0.000 1.678 5197 M HN 0.490 nan 8.290 nan 0.000 0.589 5198 E N -0.395 119.808 120.200 0.005 0.000 2.474 5198 E HA 0.065 4.414 4.350 -0.001 0.000 0.215 5198 E C 1.867 178.458 176.600 -0.015 0.000 0.867 5198 E CA 0.616 57.014 56.400 -0.004 0.000 1.135 5198 E CB 0.378 30.079 29.700 0.001 0.000 1.147 5198 E HN 0.312 nan 8.360 nan 0.000 0.534 5199 S N 0.684 116.377 115.700 -0.012 0.000 2.406 5199 S HA -0.021 4.448 4.470 -0.001 0.000 0.228 5199 S C 2.214 176.801 174.600 -0.021 0.000 1.020 5199 S CA 0.808 58.998 58.200 -0.018 0.000 0.965 5199 S CB -0.191 63.002 63.200 -0.013 0.000 0.798 5199 S HN 0.211 nan 8.310 nan 0.000 0.488 5200 A N 1.772 124.583 122.820 -0.015 0.000 1.940 5200 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 5200 A C 2.402 179.983 177.584 -0.004 0.000 1.176 5200 A CA 2.141 54.177 52.037 -0.001 0.000 0.631 5200 A CB -1.590 17.415 19.000 0.009 0.000 0.814 5200 A HN 0.584 nan 8.150 nan 0.000 0.446 5201 T N -0.107 114.434 114.554 -0.022 0.000 2.770 5201 T HA -0.078 4.271 4.350 -0.001 0.000 0.263 5201 T C 1.862 176.469 174.700 -0.155 0.000 1.039 5201 T CA 1.319 63.386 62.100 -0.055 0.000 1.142 5201 T CB -0.409 68.435 68.868 -0.039 0.000 0.868 5201 T HN 0.318 nan 8.240 nan 0.000 0.435 5202 L N 1.237 122.379 121.223 -0.135 0.000 1.990 5202 L HA -0.055 4.284 4.340 -0.001 0.000 0.213 5202 L C 2.156 178.927 176.870 -0.164 0.000 1.072 5202 L CA 1.768 56.498 54.840 -0.184 0.000 0.755 5202 L CB -0.751 41.239 42.059 -0.116 0.000 0.889 5202 L HN 0.251 nan 8.230 nan 0.000 0.432 5203 L N -1.578 119.599 121.223 -0.078 0.000 2.072 5203 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 5203 L C 2.320 179.191 176.870 0.002 0.000 1.079 5203 L CA 1.539 56.365 54.840 -0.023 0.000 0.752 5203 L CB -1.100 40.966 42.059 0.013 0.000 0.906 5203 L HN 0.287 nan 8.230 nan 0.000 0.436 5204 T N 0.653 115.206 114.554 -0.002 0.000 2.737 5204 T HA -0.204 4.145 4.350 -0.001 0.000 0.265 5204 T C 1.876 176.506 174.700 -0.118 0.000 1.038 5204 T CA 1.845 63.972 62.100 0.045 0.000 1.144 5204 T CB -0.238 68.678 68.868 0.079 0.000 0.866 5204 T HN 0.432 nan 8.240 nan 0.000 0.434 5205 M N 0.369 119.766 119.600 -0.338 0.000 2.175 5205 M HA -0.028 4.452 4.480 -0.001 0.000 0.264 5205 M C 2.198 178.276 176.300 -0.369 0.000 1.063 5205 M CA 1.541 56.447 55.300 -0.657 0.000 1.119 5205 M CB -1.082 30.674 32.600 -1.405 0.000 1.377 5205 M HN 0.188 nan 8.290 nan 0.000 0.415 5206 C N 1.365 120.514 119.300 -0.251 0.000 2.500 5206 C HA 0.172 4.632 4.460 -0.001 0.000 0.279 5206 C C 3.268 178.254 174.990 -0.006 0.000 1.288 5206 C CA 0.949 59.894 59.018 -0.123 0.000 1.710 5206 C CB -1.169 26.522 27.740 -0.082 0.000 2.052 5206 C HN 0.764 nan 8.230 nan 0.000 0.488 5207 A N 0.986 123.840 122.820 0.057 0.000 2.070 5207 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 5207 A C 2.125 179.839 177.584 0.217 0.000 1.159 5207 A CA 2.061 54.210 52.037 0.186 0.000 0.656 5207 A CB -0.532 18.657 19.000 0.316 0.000 0.800 5207 A HN 0.711 nan 8.150 nan 0.000 0.453 5208 S N -2.028 113.677 115.700 0.007 0.000 2.540 5208 S HA 0.193 4.662 4.470 -0.001 0.000 0.218 5208 S C 0.861 175.425 174.600 -0.061 0.000 0.977 5208 S CA 0.110 58.208 58.200 -0.171 0.000 0.918 5208 S CB 0.102 62.955 63.200 -0.578 0.000 0.806 5208 S HN 0.617 nan 8.310 nan 0.000 0.496 5209 Q N 0.366 120.157 119.800 -0.015 0.000 2.086 5209 Q HA 0.348 4.688 4.340 -0.001 0.000 0.220 5209 Q C 0.614 176.635 176.000 0.036 0.000 0.792 5209 Q CA 0.035 55.844 55.803 0.010 0.000 1.062 5209 Q CB 1.077 29.813 28.738 -0.003 0.000 1.198 5209 Q HN 0.624 nan 8.270 nan 0.000 0.466 5210 G N 1.482 110.313 108.800 0.053 0.000 2.176 5210 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.252 5210 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.252 5210 G C -0.109 174.836 174.900 0.075 0.000 1.024 5210 G CA 0.240 45.379 45.100 0.065 0.000 0.755 5210 G HN 0.259 nan 8.290 nan 0.000 0.507 5211 L N -0.677 120.597 121.223 0.084 0.000 2.334 5211 L HA 0.667 5.007 4.340 -0.001 0.000 0.272 5211 L C 0.949 177.901 176.870 0.136 0.000 1.020 5211 L CA -1.168 53.754 54.840 0.136 0.000 0.812 5211 L CB 1.363 43.533 42.059 0.186 0.000 1.264 5211 L HN 0.036 nan 8.230 nan 0.000 0.439 5212 R N 1.554 122.149 120.500 0.159 0.000 2.312 5212 R HA 0.761 5.100 4.340 -0.001 0.000 0.311 5212 R C -0.785 175.622 176.300 0.177 0.000 1.004 5212 R CA -0.490 55.687 56.100 0.128 0.000 0.902 5212 R CB 1.645 31.993 30.300 0.081 0.000 1.073 5212 R HN 0.719 nan 8.270 nan 0.000 0.457 5213 A N 1.520 124.417 122.820 0.128 0.000 2.475 5213 A HA 0.829 5.148 4.320 -0.001 0.000 0.301 5213 A C -0.746 176.883 177.584 0.075 0.000 1.059 5213 A CA -0.642 51.469 52.037 0.124 0.000 0.710 5213 A CB 2.236 21.285 19.000 0.082 0.000 1.288 5213 A HN 0.767 nan 8.150 nan 0.000 0.408 5214 G N -0.242 108.597 108.800 0.066 0.000 2.694 5214 G HA2 0.687 4.646 3.960 -0.001 0.000 0.290 5214 G HA3 0.687 4.646 3.960 -0.001 0.000 0.290 5214 G C -1.157 173.763 174.900 0.033 0.000 1.386 5214 G CA -0.428 44.694 45.100 0.036 0.000 0.872 5214 G HN 1.195 nan 8.290 nan 0.000 0.475 5215 M N 1.140 120.752 119.600 0.020 0.000 2.371 5215 M HA 0.689 5.168 4.480 -0.001 0.000 0.287 5215 M C -2.016 174.293 176.300 0.014 0.000 1.149 5215 M CA -0.804 54.508 55.300 0.019 0.000 0.929 5215 M CB 2.344 34.954 32.600 0.016 0.000 1.683 5215 M HN 0.676 nan 8.290 nan 0.000 0.470 5216 V N 3.894 123.818 119.914 0.016 0.000 2.789 5216 V HA 1.039 5.158 4.120 -0.001 0.000 0.311 5216 V C -1.501 174.608 176.094 0.026 0.000 1.073 5216 V CA -0.018 62.294 62.300 0.019 0.000 0.921 5216 V CB 1.987 33.816 31.823 0.011 0.000 1.009 5216 V HN 1.085 nan 8.190 nan 0.000 0.426 5217 A N 3.771 126.612 122.820 0.035 0.000 2.515 5217 A HA 0.908 5.228 4.320 -0.001 0.000 0.298 5217 A C -0.223 177.393 177.584 0.053 0.000 1.059 5217 A CA -0.153 51.907 52.037 0.038 0.000 0.698 5217 A CB 1.859 20.877 19.000 0.030 0.000 1.289 5217 A HN 1.546 nan 8.150 nan 0.000 0.404 5218 G N 0.050 108.882 108.800 0.053 0.000 2.348 5218 G HA2 0.525 4.485 3.960 -0.001 0.000 0.312 5218 G HA3 0.525 4.485 3.960 -0.001 0.000 0.312 5218 G C -0.579 174.344 174.900 0.039 0.000 1.126 5218 G CA -0.340 44.795 45.100 0.059 0.000 0.865 5218 G HN 0.888 nan 8.290 nan 0.000 0.474 5219 V N 3.729 123.663 119.914 0.033 0.000 2.408 5219 V HA 0.154 4.273 4.120 -0.001 0.000 0.267 5219 V C 1.245 177.347 176.094 0.012 0.000 1.047 5219 V CA -0.086 62.225 62.300 0.020 0.000 0.937 5219 V CB 0.712 32.544 31.823 0.014 0.000 0.999 5219 V HN 0.779 nan 8.190 nan 0.000 0.472 5220 I N 3.832 124.411 120.570 0.014 0.000 4.187 5220 I HA 0.406 4.576 4.170 -0.001 0.000 0.326 5220 I C 0.411 176.536 176.117 0.013 0.000 1.302 5220 I CA 0.107 61.414 61.300 0.012 0.000 1.196 5220 I CB 1.010 39.020 38.000 0.017 0.000 1.095 5220 I HN 0.447 nan 8.210 nan 0.000 0.411 5221 V N -1.197 118.726 119.914 0.014 0.000 3.159 5221 V HA 0.650 4.769 4.120 -0.001 0.000 0.308 5221 V C -1.623 174.473 176.094 0.004 0.000 1.190 5221 V CA -0.667 61.640 62.300 0.012 0.000 1.037 5221 V CB 1.879 33.714 31.823 0.021 0.000 1.060 5221 V HN 0.280 nan 8.190 nan 0.000 0.437 5222 N N 0.932 119.632 118.700 0.001 0.000 2.571 5222 N HA 0.446 5.185 4.740 -0.001 0.000 0.286 5222 N C 0.488 175.996 175.510 -0.003 0.000 1.138 5222 N CA -0.508 52.537 53.050 -0.007 0.000 0.859 5222 N CB 2.288 40.762 38.487 -0.021 0.000 1.414 5222 N HN 0.789 nan 8.380 nan 0.000 0.529 5223 R N 0.502 121.005 120.500 0.005 0.000 2.083 5223 R HA -0.095 4.244 4.340 -0.001 0.000 0.237 5223 R C 1.311 177.615 176.300 0.006 0.000 1.137 5223 R CA 1.882 57.989 56.100 0.012 0.000 0.951 5223 R CB -0.234 30.080 30.300 0.023 0.000 0.851 5223 R HN 0.460 nan 8.270 nan 0.000 0.434 5224 T N -0.019 114.534 114.554 -0.003 0.000 3.160 5224 T HA -0.010 4.339 4.350 -0.001 0.000 0.257 5224 T C 0.972 175.652 174.700 -0.033 0.000 1.147 5224 T CA 0.691 62.781 62.100 -0.016 0.000 1.064 5224 T CB 0.074 68.926 68.868 -0.026 0.000 0.949 5224 T HN 0.260 nan 8.240 nan 0.000 0.526 5225 Q N 0.094 119.878 119.800 -0.027 0.000 2.159 5225 Q HA 0.282 4.622 4.340 -0.001 0.000 0.217 5225 Q C -0.044 175.950 176.000 -0.010 0.000 0.818 5225 Q CA -0.331 55.456 55.803 -0.026 0.000 1.008 5225 Q CB 0.609 29.330 28.738 -0.028 0.000 1.148 5225 Q HN 0.451 nan 8.270 nan 0.000 0.491 5231 A N 0.741 123.563 122.820 0.004 0.000 1.850 5231 A HA 0.071 4.390 4.320 -0.001 0.000 0.212 5231 A C 1.845 179.430 177.584 0.001 0.000 1.208 5231 A CA 1.652 53.690 52.037 0.002 0.000 0.609 5231 A CB -0.469 18.532 19.000 0.001 0.000 0.860 5231 A HN 0.350 nan 8.150 nan 0.000 0.448 5232 E N -0.165 120.036 120.200 0.000 0.000 2.152 5232 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 5232 E C 2.051 178.650 176.600 -0.002 0.000 0.983 5232 E CA 1.678 58.077 56.400 -0.001 0.000 0.818 5232 E CB -0.164 29.536 29.700 -0.001 0.000 0.758 5232 E HN 0.737 nan 8.360 nan 0.000 0.467 5233 T N -0.313 114.239 114.554 -0.002 0.000 2.684 5233 T HA -0.262 4.088 4.350 -0.001 0.000 0.267 5233 T C 1.978 176.676 174.700 -0.004 0.000 1.036 5233 T CA 1.469 63.566 62.100 -0.006 0.000 1.148 5233 T CB -0.415 68.450 68.868 -0.005 0.000 0.863 5233 T HN 0.162 nan 8.240 nan 0.000 0.436 5234 M N 0.607 120.207 119.600 0.001 0.000 2.080 5234 M HA -0.131 4.349 4.480 -0.001 0.000 0.260 5234 M C 2.342 178.645 176.300 0.005 0.000 1.068 5234 M CA 1.727 57.029 55.300 0.004 0.000 1.109 5234 M CB -0.199 32.404 32.600 0.005 0.000 1.342 5234 M HN 0.051 nan 8.290 nan 0.000 0.405 5235 K N -0.006 120.395 120.400 0.002 0.000 2.097 5235 K HA -0.232 4.087 4.320 -0.001 0.000 0.206 5235 K C 1.936 178.541 176.600 0.009 0.000 1.049 5235 K CA 1.776 58.064 56.287 0.002 0.000 0.933 5235 K CB -0.451 32.048 32.500 -0.002 0.000 0.717 5235 K HN 0.486 nan 8.250 nan 0.000 0.442 5236 Q N 0.520 120.325 119.800 0.008 0.000 2.046 5236 Q HA -0.093 4.247 4.340 -0.001 0.000 0.200 5236 Q C 1.743 177.759 176.000 0.028 0.000 0.975 5236 Q CA 2.233 58.044 55.803 0.014 0.000 0.836 5236 Q CB -0.193 28.543 28.738 -0.002 0.000 0.896 5236 Q HN 0.216 nan 8.270 nan 0.000 0.428 5237 T N 1.056 115.617 114.554 0.012 0.000 2.777 5237 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 5237 T C 1.373 176.112 174.700 0.065 0.000 1.040 5237 T CA 1.118 63.230 62.100 0.021 0.000 1.141 5237 T CB -0.221 68.647 68.868 -0.000 0.000 0.868 5237 T HN 0.321 nan 8.240 nan 0.000 0.444 5238 E N 1.325 121.549 120.200 0.040 0.000 2.026 5238 E HA -0.203 4.147 4.350 -0.001 0.000 0.206 5238 E C 2.515 179.140 176.600 0.042 0.000 1.028 5238 E CA 1.560 57.979 56.400 0.032 0.000 0.845 5238 E CB -0.707 28.999 29.700 0.010 0.000 0.772 5238 E HN 0.445 nan 8.360 nan 0.000 0.462 5239 S N 0.118 115.842 115.700 0.040 0.000 2.392 5239 S HA -0.263 4.207 4.470 -0.001 0.000 0.232 5239 S C 2.008 176.642 174.600 0.056 0.000 1.041 5239 S CA 1.739 59.960 58.200 0.035 0.000 1.026 5239 S CB -0.354 62.866 63.200 0.034 0.000 0.845 5239 S HN 0.368 nan 8.310 nan 0.000 0.465 5240 H N 0.359 119.423 119.070 -0.010 0.000 2.307 5240 H HA 0.082 4.638 4.556 -0.000 0.000 0.303 5240 H C 2.369 177.692 175.328 -0.008 0.000 1.073 5240 H CA 1.498 57.541 56.048 -0.008 0.000 1.338 5240 H CB -0.537 29.223 29.762 -0.002 0.000 1.389 5240 H HN 0.535 nan 8.280 nan 0.000 0.503 5241 A N 0.519 123.405 122.820 0.111 0.000 1.969 5241 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 5241 A C 2.763 180.340 177.584 -0.012 0.000 1.169 5241 A CA 1.253 53.315 52.037 0.043 0.000 0.635 5241 A CB -0.712 18.329 19.000 0.070 0.000 0.810 5241 A HN 0.288 nan 8.150 nan 0.000 0.445 5242 V N 0.189 120.097 119.914 -0.010 0.000 2.295 5242 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 5242 V C 2.496 178.560 176.094 -0.050 0.000 1.049 5242 V CA 2.345 64.628 62.300 -0.028 0.000 1.024 5242 V CB -0.651 31.156 31.823 -0.027 0.000 0.648 5242 V HN 0.649 nan 8.190 nan 0.000 0.447 5243 K N -0.139 120.219 120.400 -0.070 0.000 2.074 5243 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 5243 K C 2.070 178.608 176.600 -0.104 0.000 1.048 5243 K CA 1.844 58.075 56.287 -0.094 0.000 0.926 5243 K CB -0.251 32.170 32.500 -0.133 0.000 0.713 5243 K HN 0.427 nan 8.250 nan 0.000 0.444 5244 I N 0.011 120.505 120.570 -0.127 0.000 2.202 5244 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 5244 I C 2.298 178.376 176.117 -0.065 0.000 1.091 5244 I CA 0.771 62.007 61.300 -0.107 0.000 1.368 5244 I CB -0.195 37.741 38.000 -0.108 0.000 1.058 5244 I HN 0.052 nan 8.210 nan 0.000 0.410 5245 V N 0.480 120.366 119.914 -0.048 0.000 2.490 5245 V HA -0.196 3.924 4.120 -0.001 0.000 0.250 5245 V C 2.316 178.390 176.094 -0.034 0.000 1.061 5245 V CA 1.614 63.895 62.300 -0.032 0.000 1.064 5245 V CB 0.151 31.963 31.823 -0.018 0.000 0.670 5245 V HN 0.217 nan 8.190 nan 0.000 0.461 5246 V N -0.115 119.775 119.914 -0.039 0.000 2.379 5246 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 5246 V C 2.482 178.553 176.094 -0.039 0.000 1.044 5246 V CA 2.018 64.296 62.300 -0.036 0.000 1.036 5246 V CB -0.544 31.257 31.823 -0.036 0.000 0.664 5246 V HN 0.640 nan 8.190 nan 0.000 0.453 5247 E N 1.087 121.259 120.200 -0.047 0.000 2.106 5247 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 5247 E C 2.118 178.691 176.600 -0.045 0.000 0.984 5247 E CA 1.612 57.983 56.400 -0.047 0.000 0.806 5247 E CB -0.459 29.207 29.700 -0.057 0.000 0.750 5247 E HN 0.484 nan 8.360 nan 0.000 0.458 5248 A N 0.942 123.734 122.820 -0.047 0.000 1.877 5248 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 5248 A C 2.480 180.040 177.584 -0.040 0.000 1.186 5248 A CA 2.209 54.219 52.037 -0.046 0.000 0.620 5248 A CB -1.142 17.831 19.000 -0.045 0.000 0.822 5248 A HN 0.392 nan 8.150 nan 0.000 0.443 5249 A N 0.041 122.840 122.820 -0.036 0.000 1.940 5249 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 5249 A C 2.200 179.764 177.584 -0.034 0.000 1.176 5249 A CA 1.633 53.648 52.037 -0.035 0.000 0.631 5249 A CB -0.537 18.444 19.000 -0.032 0.000 0.814 5249 A HN 0.600 nan 8.150 nan 0.000 0.446 5250 R N -0.583 119.897 120.500 -0.032 0.000 2.105 5250 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 5250 R C 2.203 178.485 176.300 -0.029 0.000 1.135 5250 R CA 1.693 57.776 56.100 -0.029 0.000 0.967 5250 R CB -0.339 29.945 30.300 -0.028 0.000 0.861 5250 R HN 0.532 nan 8.270 nan 0.000 0.442 5251 R N 0.371 120.851 120.500 -0.033 0.000 2.236 5251 R HA 0.045 4.385 4.340 -0.001 0.000 0.208 5251 R C 1.709 177.990 176.300 -0.032 0.000 1.036 5251 R CA 0.639 56.719 56.100 -0.033 0.000 1.001 5251 R CB 0.044 30.320 30.300 -0.040 0.000 0.896 5251 R HN 0.215 nan 8.270 nan 0.000 0.464 5252 L N 0.496 121.698 121.223 -0.034 0.000 2.640 5252 L HA 0.198 4.537 4.340 -0.001 0.000 0.230 5252 L C 0.555 177.405 176.870 -0.032 0.000 1.123 5252 L CA -0.155 54.665 54.840 -0.033 0.000 0.900 5252 L CB 0.127 42.165 42.059 -0.036 0.000 1.146 5252 L HN 0.039 nan 8.230 nan 0.000 0.484 5253 L N 0.000 121.204 121.223 -0.031 0.000 2.949 5253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 5253 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 5253 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502