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 2pga_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 RTQXXXXXXX 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 0.000 176.580 176.600 -0.033 0.000 0.988 5003 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 5003 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 5004 S N 0.744 116.416 115.700 -0.047 0.000 2.543 5004 S HA 0.356 4.825 4.470 -0.001 0.000 0.273 5004 S C -1.196 173.382 174.600 -0.036 0.000 1.152 5004 S CA -0.422 57.748 58.200 -0.050 0.000 0.910 5004 S CB 1.353 64.492 63.200 -0.103 0.000 1.105 5004 S HN 0.100 nan 8.310 nan 0.000 0.465 5005 D N 1.675 122.066 120.400 -0.015 0.000 2.339 5005 D HA 0.173 4.812 4.640 -0.001 0.000 0.217 5005 D C 0.677 176.986 176.300 0.015 0.000 1.050 5005 D CA 0.798 54.798 54.000 0.000 0.000 0.856 5005 D CB 0.652 41.457 40.800 0.008 0.000 0.922 5005 D HN 0.471 nan 8.370 nan 0.000 0.518 5006 V N -2.931 116.988 119.914 0.008 0.000 3.102 5006 V HA 0.397 4.517 4.120 -0.001 0.000 0.312 5006 V C 0.746 176.860 176.094 0.033 0.000 1.135 5006 V CA -1.032 61.297 62.300 0.047 0.000 1.022 5006 V CB 1.686 33.541 31.823 0.052 0.000 1.056 5006 V HN -0.155 nan 8.190 nan 0.000 0.436 5007 F N 0.539 120.457 119.950 -0.053 0.000 2.259 5007 F HA 0.077 4.603 4.527 -0.001 0.000 0.298 5007 F C 1.869 177.472 175.800 -0.327 0.000 1.088 5007 F CA 2.368 60.255 58.000 -0.188 0.000 1.358 5007 F CB 0.161 39.031 39.000 -0.217 0.000 1.040 5007 F HN 0.831 nan 8.300 nan 0.000 0.505 5008 H N -1.714 117.393 119.070 0.061 0.000 2.657 5008 H HA 0.253 4.808 4.556 -0.001 0.000 0.262 5008 H C 1.924 177.232 175.328 -0.033 0.000 0.965 5008 H CA 0.626 56.689 56.048 0.026 0.000 1.184 5008 H CB -0.088 29.720 29.762 0.078 0.000 1.443 5008 H HN 0.092 nan 8.280 nan 0.000 0.462 5009 L N -0.132 121.117 121.223 0.043 0.000 2.291 5009 L HA 0.120 4.459 4.340 -0.001 0.000 0.214 5009 L C 1.167 178.124 176.870 0.146 0.000 1.120 5009 L CA 0.812 55.700 54.840 0.080 0.000 0.799 5009 L CB -0.257 41.810 42.059 0.014 0.000 0.925 5009 L HN 0.563 nan 8.230 nan 0.000 0.446 5010 G N 1.077 109.841 108.800 -0.060 0.000 2.198 5010 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.257 5010 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.257 5010 G C -0.134 174.797 174.900 0.052 0.000 1.042 5010 G CA 0.071 45.110 45.100 -0.102 0.000 0.791 5010 G HN 0.247 nan 8.290 nan 0.000 0.502 5011 L N 0.017 121.256 121.223 0.027 0.000 2.341 5011 L HA 0.818 5.157 4.340 -0.001 0.000 0.267 5011 L C 0.790 177.665 176.870 0.010 0.000 1.009 5011 L CA -0.576 54.282 54.840 0.031 0.000 0.819 5011 L CB 2.364 44.449 42.059 0.042 0.000 1.323 5011 L HN 0.343 nan 8.230 nan 0.000 0.425 5012 T N -3.066 111.492 114.554 0.007 0.000 2.950 5012 T HA 0.373 4.722 4.350 -0.001 0.000 0.288 5012 T C 0.703 175.406 174.700 0.005 0.000 1.035 5012 T CA -0.894 61.207 62.100 0.002 0.000 1.028 5012 T CB 1.946 70.812 68.868 -0.003 0.000 1.109 5012 T HN 0.514 nan 8.240 nan 0.000 0.514 5013 K N 0.416 120.819 120.400 0.005 0.000 2.103 5013 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 5013 K C 2.134 178.734 176.600 -0.001 0.000 1.048 5013 K CA 1.653 57.943 56.287 0.004 0.000 0.930 5013 K CB -0.355 32.148 32.500 0.004 0.000 0.716 5013 K HN 0.579 nan 8.250 nan 0.000 0.444 5014 N N 1.432 120.131 118.700 -0.003 0.000 2.149 5014 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 5014 N C 1.147 176.653 175.510 -0.008 0.000 1.019 5014 N CA 1.520 54.566 53.050 -0.006 0.000 0.857 5014 N CB -0.125 38.358 38.487 -0.007 0.000 0.997 5014 N HN 0.115 nan 8.380 nan 0.000 0.426 5015 D N -0.357 120.039 120.400 -0.007 0.000 2.182 5015 D HA -0.126 4.514 4.640 -0.001 0.000 0.201 5015 D C 1.619 177.915 176.300 -0.007 0.000 0.986 5015 D CA 0.671 54.665 54.000 -0.010 0.000 0.847 5015 D CB -0.138 40.659 40.800 -0.004 0.000 0.942 5015 D HN 0.271 nan 8.370 nan 0.000 0.467 5016 L N 0.417 121.638 121.223 -0.003 0.000 2.313 5016 L HA -0.016 4.324 4.340 -0.001 0.000 0.214 5016 L C 0.784 177.649 176.870 -0.008 0.000 1.119 5016 L CA 0.700 55.538 54.840 -0.004 0.000 0.809 5016 L CB -0.433 41.622 42.059 -0.007 0.000 0.933 5016 L HN 0.036 nan 8.230 nan 0.000 0.449 5017 Q N -0.373 119.422 119.800 -0.008 0.000 2.453 5017 Q HA -0.293 4.047 4.340 -0.001 0.000 0.294 5017 Q C 1.132 177.127 176.000 -0.009 0.000 1.295 5017 Q CA 0.389 56.187 55.803 -0.008 0.000 0.853 5017 Q CB -2.157 26.577 28.738 -0.008 0.000 1.193 5017 Q HN 0.637 nan 8.270 nan 0.000 0.461 5018 G N -1.893 106.901 108.800 -0.010 0.000 2.176 5018 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.253 5018 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.253 5018 G C 0.313 175.201 174.900 -0.020 0.000 0.979 5018 G CA 0.200 45.292 45.100 -0.013 0.000 0.641 5018 G HN 1.173 nan 8.290 nan 0.000 0.530 5019 A N -0.330 122.476 122.820 -0.023 0.000 2.531 5019 A HA 0.546 4.866 4.320 -0.001 0.000 0.236 5019 A C 1.056 178.606 177.584 -0.056 0.000 1.062 5019 A CA 1.466 53.481 52.037 -0.036 0.000 0.760 5019 A CB 0.216 19.195 19.000 -0.034 0.000 0.995 5019 A HN 0.579 nan 8.150 nan 0.000 0.501 5020 Q N 0.541 120.298 119.800 -0.073 0.000 2.164 5020 Q HA 0.338 4.677 4.340 -0.001 0.000 0.226 5020 Q C -0.574 175.327 176.000 -0.165 0.000 0.813 5020 Q CA 0.006 55.750 55.803 -0.098 0.000 0.978 5020 Q CB 0.735 29.435 28.738 -0.063 0.000 1.149 5020 Q HN 0.720 nan 8.270 nan 0.000 0.489 5021 L N 0.610 121.736 121.223 -0.161 0.000 2.385 5021 L HA 0.808 5.147 4.340 -0.001 0.000 0.273 5021 L C -1.763 174.985 176.870 -0.204 0.000 0.990 5021 L CA -0.659 54.059 54.840 -0.203 0.000 0.821 5021 L CB 1.727 43.716 42.059 -0.117 0.000 1.279 5021 L HN -0.090 nan 8.230 nan 0.000 0.412 5022 A N 5.691 128.335 122.820 -0.294 0.000 2.371 5022 A HA 0.716 5.035 4.320 -0.001 0.000 0.311 5022 A C -0.928 176.618 177.584 -0.064 0.000 1.068 5022 A CA -0.569 51.369 52.037 -0.165 0.000 0.744 5022 A CB 1.070 19.960 19.000 -0.183 0.000 1.239 5022 A HN 0.672 nan 8.150 nan 0.000 0.435 5023 I N 2.408 122.976 120.570 -0.002 0.000 2.342 5023 I HA 0.368 4.537 4.170 -0.001 0.000 0.291 5023 I C -0.166 175.993 176.117 0.070 0.000 1.010 5023 I CA -0.572 60.748 61.300 0.032 0.000 1.308 5023 I CB 1.676 39.685 38.000 0.015 0.000 1.400 5023 I HN 0.447 nan 8.210 nan 0.000 0.488 5024 V N 5.363 125.336 119.914 0.098 0.000 2.276 5024 V HA 0.485 4.604 4.120 -0.001 0.000 0.268 5024 V C -2.530 173.613 176.094 0.082 0.000 1.032 5024 V CA -1.856 60.516 62.300 0.119 0.000 0.810 5024 V CB 0.361 32.294 31.823 0.184 0.000 1.060 5024 V HN 0.471 nan 8.190 nan 0.000 0.446 5025 P HA 0.321 nan 4.420 nan 0.000 0.276 5025 P C 0.999 178.326 177.300 0.044 0.000 1.261 5025 P CA 0.278 63.400 63.100 0.038 0.000 0.800 5025 P CB 1.734 33.443 31.700 0.015 0.000 1.066 5026 G N -0.459 108.357 108.800 0.026 0.000 2.411 5026 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.213 5026 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.213 5026 G C 0.252 175.154 174.900 0.004 0.000 1.166 5026 G CA 0.469 45.581 45.100 0.020 0.000 0.802 5026 G HN 0.512 nan 8.290 nan 0.000 0.533 5027 D N 0.164 120.561 120.400 -0.005 0.000 2.280 5027 D HA 0.314 4.954 4.640 -0.001 0.000 0.243 5027 D C -1.483 174.809 176.300 -0.014 0.000 1.129 5027 D CA -2.414 51.574 54.000 -0.019 0.000 0.848 5027 D CB 2.033 42.818 40.800 -0.026 0.000 1.107 5027 D HN -0.091 nan 8.370 nan 0.000 0.471 5028 P HA -0.141 nan 4.420 nan 0.000 0.217 5028 P C 0.837 178.130 177.300 -0.012 0.000 1.148 5028 P CA 0.970 64.074 63.100 0.007 0.000 0.828 5028 P CB 0.453 32.155 31.700 0.004 0.000 0.783 5029 E N -1.113 119.070 120.200 -0.027 0.000 2.204 5029 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 5029 E C 2.036 178.589 176.600 -0.077 0.000 0.990 5029 E CA 0.750 57.124 56.400 -0.044 0.000 0.821 5029 E CB -0.425 29.253 29.700 -0.037 0.000 0.750 5029 E HN 0.018 nan 8.360 nan 0.000 0.477 5030 R N -0.192 120.265 120.500 -0.071 0.000 2.276 5030 R HA 0.047 4.386 4.340 -0.001 0.000 0.196 5030 R C 1.730 177.946 176.300 -0.140 0.000 0.961 5030 R CA 0.220 56.267 56.100 -0.089 0.000 1.024 5030 R CB 0.093 30.361 30.300 -0.053 0.000 0.940 5030 R HN 0.131 nan 8.270 nan 0.000 0.480 5031 V N 0.912 120.736 119.914 -0.150 0.000 2.261 5031 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 5031 V C 2.360 178.161 176.094 -0.488 0.000 1.047 5031 V CA 2.188 64.365 62.300 -0.204 0.000 1.015 5031 V CB -0.477 31.297 31.823 -0.082 0.000 0.642 5031 V HN 0.403 nan 8.190 nan 0.000 0.446 5032 E N 0.230 119.978 120.200 -0.754 0.000 2.118 5032 E HA -0.274 4.076 4.350 -0.001 0.000 0.195 5032 E C 2.201 178.402 176.600 -0.664 0.000 0.992 5032 E CA 1.518 57.186 56.400 -1.220 0.000 0.804 5032 E CB -0.062 29.045 29.700 -0.988 0.000 0.741 5032 E HN 0.611 nan 8.360 nan 0.000 0.458 5033 K N 0.123 120.296 120.400 -0.379 0.000 2.057 5033 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 5033 K C 2.217 178.703 176.600 -0.190 0.000 1.050 5033 K CA 1.504 57.652 56.287 -0.232 0.000 0.935 5033 K CB -0.121 32.288 32.500 -0.152 0.000 0.715 5033 K HN 0.225 nan 8.250 nan 0.000 0.439 5034 I N 1.135 121.597 120.570 -0.180 0.000 2.202 5034 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 5034 I C 2.540 178.587 176.117 -0.116 0.000 1.091 5034 I CA 1.040 62.269 61.300 -0.119 0.000 1.368 5034 I CB -0.401 37.548 38.000 -0.085 0.000 1.058 5034 I HN 0.137 nan 8.210 nan 0.000 0.410 5035 A N 0.844 123.560 122.820 -0.174 0.000 1.940 5035 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 5035 A C 2.479 180.024 177.584 -0.066 0.000 1.176 5035 A CA 1.854 53.836 52.037 -0.091 0.000 0.631 5035 A CB -0.848 18.096 19.000 -0.093 0.000 0.814 5035 A HN 0.442 nan 8.150 nan 0.000 0.446 5036 A N -0.609 122.124 122.820 -0.146 0.000 2.178 5036 A HA 0.085 4.404 4.320 -0.001 0.000 0.218 5036 A C 1.858 179.415 177.584 -0.046 0.000 1.157 5036 A CA 1.116 53.103 52.037 -0.083 0.000 0.689 5036 A CB -0.481 18.447 19.000 -0.121 0.000 0.787 5036 A HN 0.488 nan 8.150 nan 0.000 0.465 5037 L N -1.425 119.766 121.223 -0.052 0.000 2.554 5037 L HA 0.140 4.479 4.340 -0.001 0.000 0.226 5037 L C 0.971 177.828 176.870 -0.021 0.000 1.137 5037 L CA 0.110 54.926 54.840 -0.039 0.000 0.863 5037 L CB -0.363 41.667 42.059 -0.049 0.000 0.985 5037 L HN 0.449 nan 8.230 nan 0.000 0.451 5038 M N -1.484 118.112 119.600 -0.007 0.000 2.872 5038 M HA 0.314 4.794 4.480 -0.001 0.000 0.290 5038 M C -0.691 175.621 176.300 0.020 0.000 1.180 5038 M CA -0.846 54.457 55.300 0.006 0.000 0.839 5038 M CB 1.200 33.807 32.600 0.012 0.000 1.667 5038 M HN -0.204 nan 8.290 nan 0.000 0.512 5039 D N 1.040 121.453 120.400 0.022 0.000 2.264 5039 D HA 0.198 4.838 4.640 -0.001 0.000 0.249 5039 D C -0.463 175.861 176.300 0.041 0.000 1.070 5039 D CA 0.057 54.072 54.000 0.025 0.000 0.912 5039 D CB 0.802 41.611 40.800 0.015 0.000 1.193 5039 D HN 0.422 nan 8.370 nan 0.000 0.427 5040 K N -0.177 120.249 120.400 0.043 0.000 3.278 5040 K HA -0.132 4.188 4.320 -0.001 0.000 0.270 5040 K C -2.312 174.336 176.600 0.081 0.000 0.955 5040 K CA 0.118 56.434 56.287 0.049 0.000 0.723 5040 K CB -1.227 31.291 32.500 0.029 0.000 1.382 5040 K HN 0.384 nan 8.250 nan 0.000 0.461 5041 P HA 0.185 nan 4.420 nan 0.000 0.276 5041 P C -0.502 176.949 177.300 0.252 0.000 1.235 5041 P CA -0.169 63.085 63.100 0.257 0.000 0.772 5041 P CB 1.674 33.560 31.700 0.309 0.000 0.871 5042 V N 3.105 123.098 119.914 0.131 0.000 2.888 5042 V HA 0.359 4.478 4.120 -0.001 0.000 0.309 5042 V C -0.384 175.202 176.094 -0.847 0.000 1.114 5042 V CA -1.175 60.945 62.300 -0.300 0.000 0.940 5042 V CB 2.423 34.133 31.823 -0.189 0.000 1.021 5042 V HN 0.492 nan 8.190 nan 0.000 0.426 5043 K N 4.761 124.187 120.400 -1.624 0.000 2.448 5043 K HA 0.282 4.601 4.320 -0.001 0.000 0.278 5043 K C 0.057 176.242 176.600 -0.693 0.000 1.009 5043 K CA 0.595 55.874 56.287 -1.681 0.000 0.995 5043 K CB 0.680 32.485 32.500 -1.159 0.000 0.917 5043 K HN 0.673 nan 8.250 nan 0.000 0.481 5044 L N 1.841 122.790 121.223 -0.457 0.000 2.546 5044 L HA 0.470 4.809 4.340 -0.001 0.000 0.182 5044 L C 0.384 177.181 176.870 -0.121 0.000 1.167 5044 L CA 0.233 54.958 54.840 -0.191 0.000 0.845 5044 L CB -0.019 41.999 42.059 -0.069 0.000 1.134 5044 L HN 0.783 nan 8.230 nan 0.000 0.500 5045 A N -0.990 121.794 122.820 -0.059 0.000 2.610 5045 A HA 0.640 4.960 4.320 -0.001 0.000 0.291 5045 A C -1.261 176.290 177.584 -0.056 0.000 1.086 5045 A CA -0.260 51.750 52.037 -0.045 0.000 0.677 5045 A CB 1.848 20.908 19.000 0.100 0.000 1.278 5045 A HN -0.036 nan 8.150 nan 0.000 0.414 5046 S N 0.514 116.050 115.700 -0.273 0.000 2.776 5046 S HA 0.648 5.117 4.470 -0.001 0.000 0.284 5046 S C -1.697 172.605 174.600 -0.496 0.000 1.160 5046 S CA -0.506 57.572 58.200 -0.205 0.000 1.051 5046 S CB 0.324 63.464 63.200 -0.100 0.000 1.037 5046 S HN 0.706 nan 8.310 nan 0.000 0.485 5047 H N 4.214 123.371 119.070 0.145 0.000 2.877 5047 H HA 0.522 5.078 4.556 -0.001 0.000 0.347 5047 H C 0.502 175.924 175.328 0.157 0.000 1.042 5047 H CA -0.713 55.422 56.048 0.146 0.000 1.276 5047 H CB 1.304 31.168 29.762 0.169 0.000 1.681 5047 H HN 0.650 nan 8.280 nan 0.000 0.521 5048 R N 0.998 121.593 120.500 0.159 0.000 3.750 5048 R HA -0.230 4.110 4.340 -0.001 0.000 0.495 5048 R C 1.043 177.250 176.300 -0.155 0.000 0.241 5048 R CA 1.654 57.750 56.100 -0.006 0.000 1.551 5048 R CB -0.995 29.291 30.300 -0.022 0.000 0.956 5048 R HN 0.849 nan 8.270 nan 0.000 0.584 5049 E N 2.129 122.049 120.200 -0.467 0.000 2.445 5049 E HA 0.068 4.418 4.350 -0.001 0.000 0.189 5049 E C 0.119 176.461 176.600 -0.430 0.000 1.069 5049 E CA 0.389 56.516 56.400 -0.454 0.000 0.871 5049 E CB -0.174 29.235 29.700 -0.484 0.000 0.991 5049 E HN 0.408 nan 8.360 nan 0.000 0.481 5050 F N 1.600 121.604 119.950 0.091 0.000 2.309 5050 F HA 0.291 4.818 4.527 -0.001 0.000 0.366 5050 F C 0.234 176.097 175.800 0.105 0.000 1.104 5050 F CA -0.707 57.357 58.000 0.106 0.000 1.179 5050 F CB 1.320 40.405 39.000 0.141 0.000 1.437 5050 F HN -0.313 nan 8.300 nan 0.000 0.528 5051 T N 1.988 116.680 114.554 0.230 0.000 2.767 5051 T HA 0.461 4.810 4.350 -0.001 0.000 0.284 5051 T C -0.240 174.614 174.700 0.257 0.000 0.973 5051 T CA -0.729 61.495 62.100 0.207 0.000 0.996 5051 T CB 1.153 70.123 68.868 0.171 0.000 0.927 5051 T HN 0.527 nan 8.240 nan 0.000 0.456 5052 S N 2.287 118.145 115.700 0.264 0.000 2.521 5052 S HA 0.780 5.250 4.470 -0.001 0.000 0.295 5052 S C -1.573 173.219 174.600 0.321 0.000 1.098 5052 S CA -0.994 57.364 58.200 0.263 0.000 0.999 5052 S CB 1.244 64.547 63.200 0.172 0.000 1.034 5052 S HN 0.651 nan 8.310 nan 0.000 0.483 5053 W N 1.055 122.372 121.300 0.029 0.000 2.882 5053 W HA 0.676 5.335 4.660 -0.003 0.000 0.345 5053 W C 0.199 176.724 176.519 0.010 0.000 1.125 5053 W CA -0.848 56.506 57.345 0.016 0.000 1.167 5053 W CB 1.895 31.361 29.460 0.010 0.000 1.431 5053 W HN 0.736 nan 8.180 nan 0.000 0.543 5054 R N 1.317 121.928 120.500 0.184 0.000 2.711 5054 R HA 0.890 5.230 4.340 -0.001 0.000 0.284 5054 R C -0.594 175.791 176.300 0.141 0.000 0.968 5054 R CA -0.350 55.820 56.100 0.117 0.000 0.924 5054 R CB 1.745 32.068 30.300 0.037 0.000 1.162 5054 R HN 0.652 nan 8.270 nan 0.000 0.465 5055 A N 2.021 124.900 122.820 0.098 0.000 2.733 5055 A HA 0.540 4.860 4.320 -0.001 0.000 0.299 5055 A C -1.583 176.027 177.584 0.043 0.000 1.252 5055 A CA -0.606 51.481 52.037 0.084 0.000 0.677 5055 A CB 1.699 20.756 19.000 0.094 0.000 1.361 5055 A HN 0.672 nan 8.150 nan 0.000 0.528 5056 E N -0.292 119.927 120.200 0.033 0.000 2.308 5056 E HA 0.626 4.975 4.350 -0.001 0.000 0.275 5056 E C -2.138 174.468 176.600 0.010 0.000 0.890 5056 E CA -0.369 56.041 56.400 0.016 0.000 0.754 5056 E CB 1.776 31.485 29.700 0.015 0.000 1.207 5056 E HN 0.523 nan 8.360 nan 0.000 0.426 5057 L N 3.765 124.989 121.223 0.002 0.000 2.381 5057 L HA 0.342 4.682 4.340 -0.001 0.000 0.274 5057 L C -0.816 176.051 176.870 -0.005 0.000 0.988 5057 L CA -0.701 54.138 54.840 -0.003 0.000 0.824 5057 L CB 1.817 43.871 42.059 -0.007 0.000 1.263 5057 L HN 0.692 nan 8.230 nan 0.000 0.410 5058 D N 3.093 123.490 120.400 -0.005 0.000 2.751 5058 D HA -0.206 4.433 4.640 -0.001 0.000 0.233 5058 D C 1.141 177.438 176.300 -0.004 0.000 1.149 5058 D CA 1.565 55.562 54.000 -0.005 0.000 0.682 5058 D CB -0.873 39.923 40.800 -0.007 0.000 1.068 5058 D HN 1.106 nan 8.370 nan 0.000 0.429 5059 G N -1.193 107.606 108.800 -0.002 0.000 2.162 5059 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.260 5059 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.260 5059 G C 0.216 175.114 174.900 -0.003 0.000 0.976 5059 G CA 0.850 45.949 45.100 -0.002 0.000 0.655 5059 G HN 0.484 nan 8.290 nan 0.000 0.533 5060 K N 0.446 120.843 120.400 -0.005 0.000 2.164 5060 K HA 0.774 5.094 4.320 -0.001 0.000 0.258 5060 K C 0.487 177.083 176.600 -0.006 0.000 0.951 5060 K CA 0.156 56.439 56.287 -0.008 0.000 0.844 5060 K CB 1.910 34.403 32.500 -0.012 0.000 1.099 5060 K HN 0.611 nan 8.250 nan 0.000 0.435 5061 A N 2.048 124.863 122.820 -0.008 0.000 2.462 5061 A HA 0.428 4.747 4.320 -0.001 0.000 0.243 5061 A C -0.408 177.170 177.584 -0.011 0.000 1.076 5061 A CA -0.268 51.767 52.037 -0.005 0.000 0.773 5061 A CB 0.238 19.234 19.000 -0.006 0.000 1.010 5061 A HN 0.425 nan 8.150 nan 0.000 0.493 5062 V N 3.606 123.519 119.914 -0.001 0.000 2.876 5062 V HA 0.413 4.533 4.120 -0.001 0.000 0.312 5062 V C -0.471 175.630 176.094 0.011 0.000 1.085 5062 V CA -0.684 61.611 62.300 -0.009 0.000 0.945 5062 V CB 1.910 33.730 31.823 -0.005 0.000 1.017 5062 V HN 0.757 nan 8.190 nan 0.000 0.428 5063 I N 3.320 123.889 120.570 -0.003 0.000 2.460 5063 I HA 0.542 4.711 4.170 -0.001 0.000 0.298 5063 I C -0.384 175.762 176.117 0.048 0.000 0.989 5063 I CA -0.547 60.772 61.300 0.031 0.000 1.173 5063 I CB 2.024 40.028 38.000 0.007 0.000 1.338 5063 I HN 0.275 nan 8.210 nan 0.000 0.456 5064 V N 5.065 125.040 119.914 0.102 0.000 2.448 5064 V HA 0.477 4.596 4.120 -0.001 0.000 0.295 5064 V C -0.463 175.715 176.094 0.141 0.000 1.025 5064 V CA -0.503 61.856 62.300 0.097 0.000 0.859 5064 V CB 2.075 33.942 31.823 0.072 0.000 0.988 5064 V HN 0.898 nan 8.190 nan 0.000 0.431 5065 C N 4.834 124.213 119.300 0.131 0.000 2.642 5065 C HA 0.689 5.148 4.460 -0.001 0.000 0.344 5065 C C 0.437 175.530 174.990 0.172 0.000 1.110 5065 C CA -0.316 58.804 59.018 0.170 0.000 1.298 5065 C CB 1.096 28.938 27.740 0.170 0.000 1.827 5065 C HN 1.081 nan 8.230 nan 0.000 0.467 5066 S N 3.239 119.049 115.700 0.183 0.000 2.603 5066 S HA 0.467 4.936 4.470 -0.001 0.000 0.268 5066 S C 0.866 175.612 174.600 0.244 0.000 1.317 5066 S CA 0.438 58.731 58.200 0.155 0.000 1.012 5066 S CB 1.345 64.602 63.200 0.095 0.000 0.926 5066 S HN 1.123 nan 8.310 nan 0.000 0.539 5067 T N -2.197 112.462 114.554 0.176 0.000 2.985 5067 T HA 0.544 4.893 4.350 -0.001 0.000 0.254 5067 T C 1.150 175.918 174.700 0.113 0.000 1.021 5067 T CA 0.341 62.581 62.100 0.233 0.000 0.957 5067 T CB -0.783 68.169 68.868 0.140 0.000 1.047 5067 T HN 1.959 nan 8.240 nan 0.000 0.511 5068 G N 1.646 110.437 108.800 -0.015 0.000 2.782 5068 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.228 5068 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.228 5068 G C -0.615 174.264 174.900 -0.034 0.000 1.372 5068 G CA -0.507 44.539 45.100 -0.091 0.000 0.862 5068 G HN 0.635 nan 8.290 nan 0.000 0.547 5069 I N 2.195 122.737 120.570 -0.047 0.000 2.371 5069 I HA 0.522 4.692 4.170 -0.001 0.000 0.290 5069 I C 1.117 177.226 176.117 -0.013 0.000 1.028 5069 I CA 0.973 62.257 61.300 -0.027 0.000 1.345 5069 I CB 0.551 38.526 38.000 -0.041 0.000 1.407 5069 I HN 2.003 nan 8.210 nan 0.000 0.501 5070 G N 3.976 112.775 108.800 -0.000 0.000 2.663 5070 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.686 5070 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.686 5070 G C 0.573 175.476 174.900 0.004 0.000 1.246 5070 G CA -0.465 44.636 45.100 0.001 0.000 0.795 5070 G HN 0.920 nan 8.290 nan 0.000 0.627 5071 G N 0.285 109.083 108.800 -0.004 0.000 2.440 5071 G HA2 0.033 3.992 3.960 -0.001 0.000 0.218 5071 G HA3 0.033 3.992 3.960 -0.001 0.000 0.218 5071 G C 0.126 175.025 174.900 -0.002 0.000 1.154 5071 G CA 2.213 47.308 45.100 -0.009 0.000 0.767 5071 G HN 0.693 nan 8.290 nan 0.000 0.552 5072 P HA -0.093 nan 4.420 nan 0.000 0.215 5072 P C 2.460 179.786 177.300 0.043 0.000 1.157 5072 P CA 2.278 65.378 63.100 -0.001 0.000 0.863 5072 P CB -0.202 31.493 31.700 -0.007 0.000 0.787 5073 S N -1.907 113.835 115.700 0.070 0.000 2.387 5073 S HA -0.114 4.355 4.470 -0.001 0.000 0.226 5073 S C 1.948 176.687 174.600 0.232 0.000 1.026 5073 S CA 1.726 60.037 58.200 0.186 0.000 0.972 5073 S CB -1.998 61.256 63.200 0.090 0.000 0.814 5073 S HN 0.076 nan 8.310 nan 0.000 0.477 5074 T N 3.117 117.739 114.554 0.114 0.000 2.720 5074 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 5074 T C 2.327 177.020 174.700 -0.011 0.000 1.037 5074 T CA 1.914 64.050 62.100 0.061 0.000 1.144 5074 T CB -0.758 68.111 68.868 0.000 0.000 0.864 5074 T HN 0.799 nan 8.240 nan 0.000 0.444 5075 S N 1.175 116.871 115.700 -0.006 0.000 2.402 5075 S HA -0.016 4.453 4.470 -0.001 0.000 0.229 5075 S C 2.074 176.662 174.600 -0.020 0.000 1.021 5075 S CA 0.711 58.905 58.200 -0.010 0.000 0.974 5075 S CB -0.725 62.557 63.200 0.137 0.000 0.800 5075 S HN 0.509 nan 8.310 nan 0.000 0.484 5076 I N 2.234 122.778 120.570 -0.045 0.000 2.163 5076 I HA -0.118 4.052 4.170 -0.001 0.000 0.240 5076 I C 3.129 179.093 176.117 -0.256 0.000 1.081 5076 I CA 1.175 62.371 61.300 -0.173 0.000 1.353 5076 I CB -0.717 37.099 38.000 -0.307 0.000 1.054 5076 I HN 0.430 nan 8.210 nan 0.000 0.407 5077 A N 0.393 123.051 122.820 -0.270 0.000 1.902 5077 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 5077 A C 2.419 179.957 177.584 -0.077 0.000 1.181 5077 A CA 1.791 53.678 52.037 -0.251 0.000 0.623 5077 A CB -0.962 18.026 19.000 -0.020 0.000 0.818 5077 A HN 0.246 nan 8.150 nan 0.000 0.443 5078 V N 0.121 119.964 119.914 -0.119 0.000 2.358 5078 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 5078 V C 2.617 178.637 176.094 -0.123 0.000 1.047 5078 V CA 2.386 64.533 62.300 -0.255 0.000 1.035 5078 V CB -0.689 30.782 31.823 -0.586 0.000 0.658 5078 V HN 0.763 nan 8.190 nan 0.000 0.452 5079 E N 0.981 121.126 120.200 -0.092 0.000 2.051 5079 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 5079 E C 2.078 178.699 176.600 0.036 0.000 0.991 5079 E CA 1.955 58.350 56.400 -0.008 0.000 0.799 5079 E CB -0.288 29.433 29.700 0.035 0.000 0.748 5079 E HN 0.677 nan 8.360 nan 0.000 0.449 5080 E N -0.099 120.109 120.200 0.013 0.000 2.107 5080 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 5080 E C 2.281 178.918 176.600 0.061 0.000 0.982 5080 E CA 0.878 57.297 56.400 0.032 0.000 0.809 5080 E CB -0.113 29.587 29.700 0.000 0.000 0.756 5080 E HN 0.305 nan 8.360 nan 0.000 0.459 5081 L N 0.746 122.030 121.223 0.101 0.000 2.046 5081 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 5081 L C 2.615 179.592 176.870 0.177 0.000 1.077 5081 L CA 1.026 55.959 54.840 0.156 0.000 0.747 5081 L CB -0.476 41.754 42.059 0.284 0.000 0.896 5081 L HN 0.137 nan 8.230 nan 0.000 0.432 5082 A N -0.495 122.481 122.820 0.259 0.000 1.902 5082 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 5082 A C 2.218 179.866 177.584 0.107 0.000 1.181 5082 A CA 1.563 53.727 52.037 0.211 0.000 0.623 5082 A CB -0.486 18.627 19.000 0.188 0.000 0.818 5082 A HN 0.485 nan 8.150 nan 0.000 0.443 5083 Q N -0.669 119.182 119.800 0.084 0.000 2.181 5083 Q HA -0.087 4.252 4.340 -0.001 0.000 0.205 5083 Q C 1.688 177.716 176.000 0.046 0.000 0.980 5083 Q CA 1.312 57.150 55.803 0.059 0.000 0.862 5083 Q CB -0.280 28.491 28.738 0.055 0.000 0.905 5083 Q HN 0.689 nan 8.270 nan 0.000 0.429 5084 L N -1.399 119.851 121.223 0.046 0.000 2.558 5084 L HA 0.124 4.463 4.340 -0.001 0.000 0.225 5084 L C 1.200 178.081 176.870 0.017 0.000 1.128 5084 L CA 0.539 55.397 54.840 0.029 0.000 0.868 5084 L CB 0.288 42.362 42.059 0.027 0.000 1.006 5084 L HN 0.411 nan 8.230 nan 0.000 0.454 5085 G N -0.521 108.292 108.800 0.022 0.000 2.205 5085 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.180 5085 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.180 5085 G C 0.198 175.082 174.900 -0.026 0.000 1.004 5085 G CA -0.727 44.375 45.100 0.004 0.000 0.670 5085 G HN 0.037 nan 8.290 nan 0.000 0.496 5086 I N 1.294 121.834 120.570 -0.050 0.000 2.618 5086 I HA 0.294 4.464 4.170 -0.001 0.000 0.284 5086 I C 1.339 177.363 176.117 -0.154 0.000 1.146 5086 I CA 0.277 61.456 61.300 -0.202 0.000 1.425 5086 I CB 0.994 38.745 38.000 -0.415 0.000 1.383 5086 I HN 0.095 nan 8.210 nan 0.000 0.562 5087 R N 3.033 123.421 120.500 -0.186 0.000 2.394 5087 R HA 0.199 4.538 4.340 -0.001 0.000 0.220 5087 R C -0.127 176.152 176.300 -0.036 0.000 0.887 5087 R CA 0.245 56.325 56.100 -0.034 0.000 1.034 5087 R CB 0.490 30.785 30.300 -0.007 0.000 1.179 5087 R HN 0.524 nan 8.270 nan 0.000 0.561 5088 T N 1.213 115.621 114.554 -0.243 0.000 2.848 5088 T HA 0.593 4.942 4.350 -0.001 0.000 0.285 5088 T C -1.080 173.410 174.700 -0.350 0.000 0.995 5088 T CA -0.290 61.730 62.100 -0.133 0.000 0.970 5088 T CB 1.348 70.166 68.868 -0.083 0.000 0.976 5088 T HN -0.177 nan 8.240 nan 0.000 0.441 5089 F N 2.538 122.484 119.950 -0.006 0.000 2.518 5089 F HA 0.576 5.103 4.527 -0.000 0.000 0.323 5089 F C -0.337 175.459 175.800 -0.007 0.000 1.129 5089 F CA -1.078 56.918 58.000 -0.007 0.000 0.920 5089 F CB 1.393 40.384 39.000 -0.015 0.000 1.160 5089 F HN 0.221 nan 8.300 nan 0.000 0.440 5090 L N 4.174 125.477 121.223 0.133 0.000 2.316 5090 L HA 0.526 4.866 4.340 -0.001 0.000 0.280 5090 L C -0.032 176.888 176.870 0.084 0.000 1.006 5090 L CA -0.690 54.199 54.840 0.082 0.000 0.836 5090 L CB 1.677 43.756 42.059 0.033 0.000 1.221 5090 L HN 0.590 nan 8.230 nan 0.000 0.418 5091 R N 3.990 124.535 120.500 0.075 0.000 2.390 5091 R HA 0.482 4.821 4.340 -0.001 0.000 0.291 5091 R C -0.902 175.421 176.300 0.038 0.000 1.070 5091 R CA -0.365 55.770 56.100 0.058 0.000 1.014 5091 R CB 1.117 31.443 30.300 0.044 0.000 1.007 5091 R HN 0.520 nan 8.270 nan 0.000 0.466 5092 I N 4.075 124.665 120.570 0.033 0.000 2.466 5092 I HA 0.562 4.732 4.170 -0.001 0.000 0.289 5092 I C -0.816 175.313 176.117 0.021 0.000 1.026 5092 I CA -0.122 61.191 61.300 0.023 0.000 1.078 5092 I CB 1.420 39.429 38.000 0.015 0.000 1.249 5092 I HN 0.872 nan 8.210 nan 0.000 0.429 5093 G N 4.665 113.477 108.800 0.021 0.000 2.733 5093 G HA2 0.702 4.661 3.960 -0.001 0.000 0.288 5093 G HA3 0.702 4.661 3.960 -0.001 0.000 0.288 5093 G C -1.037 173.877 174.900 0.022 0.000 1.373 5093 G CA -0.431 44.681 45.100 0.021 0.000 0.895 5093 G HN 0.603 nan 8.290 nan 0.000 0.479 5094 T N -2.465 112.103 114.554 0.024 0.000 2.940 5094 T HA 0.776 5.125 4.350 -0.001 0.000 0.288 5094 T C -0.296 174.425 174.700 0.034 0.000 1.033 5094 T CA -0.731 61.386 62.100 0.027 0.000 1.033 5094 T CB 2.093 70.976 68.868 0.025 0.000 1.079 5094 T HN 0.831 nan 8.240 nan 0.000 0.496 5095 T N -0.539 114.035 114.554 0.034 0.000 2.802 5095 T HA 0.653 5.002 4.350 -0.001 0.000 0.311 5095 T C -0.825 173.893 174.700 0.030 0.000 1.405 5095 T CA -0.458 61.663 62.100 0.036 0.000 1.016 5095 T CB 1.390 70.273 68.868 0.026 0.000 1.352 5095 T HN 1.148 nan 8.240 nan 0.000 0.498 5096 G N 1.315 110.135 108.800 0.033 0.000 2.370 5096 G HA2 0.667 4.627 3.960 -0.001 0.000 0.317 5096 G HA3 0.667 4.627 3.960 -0.001 0.000 0.317 5096 G C -0.113 174.798 174.900 0.017 0.000 1.162 5096 G CA -0.178 44.937 45.100 0.024 0.000 0.922 5096 G HN 0.957 nan 8.290 nan 0.000 0.454 5097 A N 2.070 124.884 122.820 -0.009 0.000 2.351 5097 A HA 0.577 4.896 4.320 -0.001 0.000 0.257 5097 A C 1.117 178.675 177.584 -0.042 0.000 1.087 5097 A CA -0.461 51.548 52.037 -0.046 0.000 0.798 5097 A CB 0.377 19.335 19.000 -0.069 0.000 1.033 5097 A HN 1.284 nan 8.150 nan 0.000 0.488 5098 I N -2.346 118.176 120.570 -0.081 0.000 4.082 5098 I HA 0.229 4.398 4.170 -0.001 0.000 0.337 5098 I C -0.152 175.925 176.117 -0.067 0.000 1.352 5098 I CA -0.252 61.010 61.300 -0.064 0.000 1.097 5098 I CB 0.206 38.138 38.000 -0.113 0.000 1.048 5098 I HN 0.328 nan 8.210 nan 0.000 0.393 5099 Q N 2.906 122.651 119.800 -0.091 0.000 2.257 5099 Q HA 0.344 4.684 4.340 -0.001 0.000 0.255 5099 Q C -1.674 174.253 176.000 -0.122 0.000 0.920 5099 Q CA -2.121 53.624 55.803 -0.097 0.000 0.927 5099 Q CB 1.567 30.241 28.738 -0.106 0.000 1.229 5099 Q HN 0.055 nan 8.270 nan 0.000 0.433 5100 P HA -0.188 nan 4.420 nan 0.000 0.217 5100 P C 0.415 177.533 177.300 -0.305 0.000 1.151 5100 P CA 1.638 64.572 63.100 -0.276 0.000 0.849 5100 P CB 0.309 31.752 31.700 -0.429 0.000 0.787 5101 H N -1.421 117.622 119.070 -0.046 0.000 2.505 5101 H HA 0.325 4.880 4.556 -0.001 0.000 0.289 5101 H C 0.775 176.051 175.328 -0.088 0.000 1.052 5101 H CA -0.329 55.699 56.048 -0.035 0.000 1.156 5101 H CB -0.170 29.592 29.762 -0.001 0.000 1.507 5101 H HN 0.225 nan 8.280 nan 0.000 0.548 5102 I N 2.434 122.945 120.570 -0.098 0.000 2.312 5102 I HA 0.093 4.262 4.170 -0.001 0.000 0.290 5102 I C -0.116 175.960 176.117 -0.067 0.000 1.008 5102 I CA -0.458 60.701 61.300 -0.236 0.000 1.226 5102 I CB 0.784 38.554 38.000 -0.384 0.000 1.371 5102 I HN 0.025 nan 8.210 nan 0.000 0.468 5103 N N 5.304 124.014 118.700 0.017 0.000 2.443 5103 N HA 0.372 5.112 4.740 -0.001 0.000 0.293 5103 N C -0.443 175.082 175.510 0.024 0.000 1.159 5103 N CA -0.648 52.419 53.050 0.028 0.000 0.904 5103 N CB 1.990 40.509 38.487 0.052 0.000 1.214 5103 N HN 0.121 nan 8.380 nan 0.000 0.513 5104 V N 0.613 120.535 119.914 0.014 0.000 2.720 5104 V HA 0.161 4.280 4.120 -0.001 0.000 0.307 5104 V C 1.596 177.693 176.094 0.005 0.000 1.071 5104 V CA 1.439 63.745 62.300 0.009 0.000 1.199 5104 V CB 0.023 31.849 31.823 0.007 0.000 0.900 5104 V HN 1.079 nan 8.190 nan 0.000 0.494 5105 G N 3.246 112.044 108.800 -0.003 0.000 2.217 5105 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.246 5105 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.246 5105 G C -0.064 174.823 174.900 -0.022 0.000 0.990 5105 G CA 0.110 45.191 45.100 -0.033 0.000 0.627 5105 G HN 0.697 nan 8.290 nan 0.000 0.522 5106 D N 0.001 120.419 120.400 0.031 0.000 2.344 5106 D HA 0.538 5.177 4.640 -0.001 0.000 0.244 5106 D C 0.447 176.791 176.300 0.074 0.000 1.134 5106 D CA -0.022 54.026 54.000 0.081 0.000 0.930 5106 D CB 1.751 42.674 40.800 0.204 0.000 1.175 5106 D HN 0.188 nan 8.370 nan 0.000 0.437 5107 V N 1.978 121.941 119.914 0.081 0.000 2.513 5107 V HA 0.379 4.498 4.120 -0.001 0.000 0.299 5107 V C -0.084 176.066 176.094 0.093 0.000 1.035 5107 V CA -0.747 61.592 62.300 0.065 0.000 0.889 5107 V CB 1.420 33.267 31.823 0.040 0.000 0.988 5107 V HN 0.280 nan 8.190 nan 0.000 0.440 5108 L N 5.069 126.337 121.223 0.074 0.000 2.322 5108 L HA 0.664 5.003 4.340 -0.001 0.000 0.281 5108 L C -0.738 176.158 176.870 0.042 0.000 1.014 5108 L CA -0.815 54.070 54.840 0.075 0.000 0.815 5108 L CB 1.961 44.050 42.059 0.051 0.000 1.247 5108 L HN 0.316 nan 8.230 nan 0.000 0.421 5109 V N 1.655 121.592 119.914 0.038 0.000 2.417 5109 V HA 0.341 4.460 4.120 -0.001 0.000 0.291 5109 V C 0.181 176.286 176.094 0.017 0.000 1.024 5109 V CA -0.403 61.908 62.300 0.018 0.000 0.861 5109 V CB 1.876 33.702 31.823 0.005 0.000 0.985 5109 V HN 0.742 nan 8.190 nan 0.000 0.436 5110 T N 3.233 117.792 114.554 0.009 0.000 2.744 5110 T HA 0.228 4.577 4.350 -0.001 0.000 0.291 5110 T C 1.264 175.968 174.700 0.007 0.000 0.957 5110 T CA 0.107 62.209 62.100 0.003 0.000 1.002 5110 T CB 1.245 70.110 68.868 -0.005 0.000 0.919 5110 T HN 0.957 nan 8.240 nan 0.000 0.468 5111 T N 0.617 115.178 114.554 0.010 0.000 2.978 5111 T HA 0.494 4.844 4.350 -0.001 0.000 0.262 5111 T C 0.724 175.433 174.700 0.014 0.000 1.063 5111 T CA 0.250 62.362 62.100 0.021 0.000 1.140 5111 T CB 0.178 69.063 68.868 0.029 0.000 0.886 5111 T HN 0.764 nan 8.240 nan 0.000 0.470 5112 A N -0.034 122.785 122.820 -0.002 0.000 2.586 5112 A HA 0.667 4.986 4.320 -0.001 0.000 0.291 5112 A C -1.103 176.461 177.584 -0.033 0.000 1.062 5112 A CA -0.856 51.175 52.037 -0.011 0.000 0.666 5112 A CB 1.127 20.119 19.000 -0.013 0.000 1.281 5112 A HN 0.190 nan 8.150 nan 0.000 0.421 5113 S N -0.302 115.375 115.700 -0.038 0.000 2.536 5113 S HA 0.601 5.070 4.470 -0.001 0.000 0.298 5113 S C -0.384 174.159 174.600 -0.094 0.000 1.083 5113 S CA -0.566 57.592 58.200 -0.071 0.000 0.995 5113 S CB 1.712 64.880 63.200 -0.053 0.000 1.058 5113 S HN 0.930 nan 8.310 nan 0.000 0.488 5114 V N 3.226 123.032 119.914 -0.180 0.000 2.521 5114 V HA 0.169 4.289 4.120 -0.001 0.000 0.286 5114 V C 0.615 176.618 176.094 -0.152 0.000 1.034 5114 V CA 0.054 62.208 62.300 -0.245 0.000 1.045 5114 V CB -0.068 31.405 31.823 -0.583 0.000 0.974 5114 V HN 0.696 nan 8.190 nan 0.000 0.480 5115 R N 5.364 125.826 120.500 -0.063 0.000 2.891 5115 R HA 0.321 4.661 4.340 -0.001 0.000 0.248 5115 R C 0.027 176.357 176.300 0.050 0.000 1.439 5115 R CA -0.133 55.971 56.100 0.008 0.000 1.288 5115 R CB 0.038 30.368 30.300 0.049 0.000 1.212 5115 R HN 0.668 nan 8.270 nan 0.000 0.605 5116 L N 2.110 123.366 121.223 0.056 0.000 2.851 5116 L HA 0.137 4.477 4.340 -0.001 0.000 0.237 5116 L C 0.233 177.183 176.870 0.134 0.000 1.257 5116 L CA -0.256 54.685 54.840 0.168 0.000 1.061 5116 L CB -0.682 41.516 42.059 0.231 0.000 1.372 5116 L HN 0.492 nan 8.230 nan 0.000 0.493 5117 D N -1.357 119.098 120.400 0.090 0.000 2.525 5117 D HA 0.310 4.949 4.640 -0.001 0.000 0.249 5117 D C 0.763 177.107 176.300 0.074 0.000 1.072 5117 D CA -0.384 53.654 54.000 0.064 0.000 1.067 5117 D CB 1.856 42.676 40.800 0.033 0.000 1.282 5117 D HN -0.070 nan 8.370 nan 0.000 0.587 5118 G N -1.067 107.758 108.800 0.043 0.000 2.673 5118 G HA2 0.220 4.179 3.960 -0.001 0.000 0.208 5118 G HA3 0.220 4.179 3.960 -0.001 0.000 0.208 5118 G C 1.298 176.182 174.900 -0.027 0.000 1.128 5118 G CA 0.590 45.716 45.100 0.043 0.000 0.805 5118 G HN 0.614 nan 8.290 nan 0.000 0.526 5119 A N 1.739 124.494 122.820 -0.107 0.000 1.969 5119 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 5119 A C 2.677 180.327 177.584 0.109 0.000 1.169 5119 A CA 2.348 54.271 52.037 -0.191 0.000 0.635 5119 A CB -0.680 18.271 19.000 -0.081 0.000 0.810 5119 A HN 0.717 nan 8.150 nan 0.000 0.445 5120 S N 0.318 116.099 115.700 0.136 0.000 2.383 5120 S HA -0.143 4.327 4.470 -0.001 0.000 0.229 5120 S C 1.718 176.463 174.600 0.241 0.000 1.030 5120 S CA 1.554 59.875 58.200 0.202 0.000 1.002 5120 S CB -0.784 62.483 63.200 0.111 0.000 0.829 5120 S HN 0.452 nan 8.310 nan 0.000 0.467 5121 L N 0.758 122.103 121.223 0.204 0.000 2.456 5121 L HA 0.010 4.349 4.340 -0.001 0.000 0.224 5121 L C 2.286 179.263 176.870 0.179 0.000 1.148 5121 L CA 1.037 55.989 54.840 0.186 0.000 0.825 5121 L CB -0.691 41.475 42.059 0.178 0.000 0.937 5121 L HN 0.506 nan 8.230 nan 0.000 0.450 5122 H N -1.846 117.182 119.070 -0.069 0.000 2.547 5122 H HA 0.028 4.583 4.556 -0.001 0.000 0.266 5122 H C 1.248 176.219 175.328 -0.595 0.000 0.988 5122 H CA 0.490 56.346 56.048 -0.320 0.000 1.147 5122 H CB 0.413 29.928 29.762 -0.413 0.000 1.365 5122 H HN 0.351 nan 8.280 nan 0.000 0.589 5123 F N -0.255 119.714 119.950 0.032 0.000 2.667 5123 F HA 0.428 4.955 4.527 -0.001 0.000 0.288 5123 F C 0.875 176.585 175.800 -0.150 0.000 1.086 5123 F CA -0.021 57.938 58.000 -0.069 0.000 1.297 5123 F CB 0.998 39.941 39.000 -0.096 0.000 1.059 5123 F HN -0.039 nan 8.300 nan 0.000 0.624 5124 A N 0.346 123.188 122.820 0.036 0.000 2.574 5124 A HA 0.646 4.965 4.320 -0.001 0.000 0.297 5124 A C -2.791 174.814 177.584 0.035 0.000 1.062 5124 A CA -1.456 50.534 52.037 -0.077 0.000 0.686 5124 A CB 0.690 19.465 19.000 -0.373 0.000 1.285 5124 A HN -0.176 nan 8.150 nan 0.000 0.403 5125 P HA 0.148 nan 4.420 nan 0.000 0.272 5125 P C 0.807 178.184 177.300 0.128 0.000 1.240 5125 P CA -0.260 62.889 63.100 0.080 0.000 0.791 5125 P CB 0.455 32.198 31.700 0.072 0.000 0.978 5126 M N 1.005 120.669 119.600 0.107 0.000 2.267 5126 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 5126 M C 1.417 177.791 176.300 0.123 0.000 1.063 5126 M CA 1.874 57.242 55.300 0.112 0.000 1.090 5126 M CB -1.179 31.473 32.600 0.087 0.000 1.392 5126 M HN 0.290 nan 8.290 nan 0.000 0.422 5127 E N -0.865 119.408 120.200 0.121 0.000 2.265 5127 E HA -0.068 4.281 4.350 -0.001 0.000 0.196 5127 E C 0.158 176.829 176.600 0.119 0.000 0.996 5127 E CA 0.512 56.973 56.400 0.101 0.000 0.832 5127 E CB -0.383 29.368 29.700 0.086 0.000 0.756 5127 E HN 0.484 nan 8.360 nan 0.000 0.491 5128 F N 2.127 122.096 119.950 0.031 0.000 2.443 5128 F HA 0.193 4.719 4.527 -0.001 0.000 0.353 5128 F C -2.024 173.791 175.800 0.025 0.000 1.101 5128 F CA -2.949 55.069 58.000 0.030 0.000 1.226 5128 F CB 0.621 39.644 39.000 0.039 0.000 1.140 5128 F HN -0.133 nan 8.300 nan 0.000 0.557 5129 P HA 0.183 nan 4.420 nan 0.000 0.280 5129 P C -1.249 176.088 177.300 0.061 0.000 1.244 5129 P CA -0.444 62.589 63.100 -0.111 0.000 0.784 5129 P CB 1.209 32.779 31.700 -0.217 0.000 0.913 5130 A N 3.773 126.646 122.820 0.089 0.000 3.037 5130 A HA 0.273 4.592 4.320 -0.001 0.000 0.272 5130 A C 0.246 177.857 177.584 0.045 0.000 1.723 5130 A CA -0.284 51.810 52.037 0.095 0.000 1.413 5130 A CB -0.980 18.052 19.000 0.054 0.000 1.112 5130 A HN 0.464 nan 8.150 nan 0.000 0.606 5131 V N 1.705 121.649 119.914 0.050 0.000 2.532 5131 V HA 0.718 4.837 4.120 -0.001 0.000 0.295 5131 V C 0.599 176.721 176.094 0.046 0.000 1.041 5131 V CA -0.223 62.091 62.300 0.024 0.000 0.926 5131 V CB 1.462 33.278 31.823 -0.013 0.000 0.992 5131 V HN 0.898 nan 8.190 nan 0.000 0.457 5132 A N 4.175 127.020 122.820 0.042 0.000 2.351 5132 A HA 0.428 4.748 4.320 -0.001 0.000 0.257 5132 A C 0.010 177.638 177.584 0.074 0.000 1.087 5132 A CA -0.220 51.846 52.037 0.050 0.000 0.798 5132 A CB 0.240 19.262 19.000 0.036 0.000 1.033 5132 A HN 1.041 nan 8.150 nan 0.000 0.488 5133 D N 0.106 120.553 120.400 0.078 0.000 2.414 5133 D HA 0.129 4.769 4.640 -0.001 0.000 0.242 5133 D C 0.645 177.015 176.300 0.117 0.000 1.129 5133 D CA -0.105 53.957 54.000 0.103 0.000 0.885 5133 D CB 0.200 41.054 40.800 0.089 0.000 1.198 5133 D HN 0.380 nan 8.370 nan 0.000 0.437 5134 F N 4.003 123.963 119.950 0.016 0.000 2.146 5134 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 5134 F C 1.994 177.801 175.800 0.012 0.000 1.096 5134 F CA 1.603 59.609 58.000 0.011 0.000 1.275 5134 F CB -0.391 38.613 39.000 0.007 0.000 1.008 5134 F HN 0.485 nan 8.300 nan 0.000 0.480 5135 A N -0.495 122.296 122.820 -0.048 0.000 1.902 5135 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 5135 A C 2.354 179.841 177.584 -0.161 0.000 1.181 5135 A CA 1.746 53.695 52.037 -0.146 0.000 0.623 5135 A CB -1.660 17.342 19.000 0.004 0.000 0.818 5135 A HN 0.565 nan 8.150 nan 0.000 0.443 5136 C N -1.159 118.093 119.300 -0.080 0.000 2.432 5136 C HA -0.074 4.386 4.460 -0.001 0.000 0.277 5136 C C 3.051 177.983 174.990 -0.096 0.000 1.249 5136 C CA 1.542 60.524 59.018 -0.060 0.000 1.725 5136 C CB -1.486 26.252 27.740 -0.004 0.000 2.028 5136 C HN 0.644 nan 8.230 nan 0.000 0.477 5137 T N 0.507 114.990 114.554 -0.118 0.000 2.746 5137 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 5137 T C 1.795 176.381 174.700 -0.189 0.000 1.039 5137 T CA 2.129 64.158 62.100 -0.118 0.000 1.142 5137 T CB -0.533 68.289 68.868 -0.077 0.000 0.866 5137 T HN 0.589 nan 8.240 nan 0.000 0.444 5138 T N 2.055 116.393 114.554 -0.360 0.000 2.684 5138 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 5138 T C 2.409 176.990 174.700 -0.199 0.000 1.036 5138 T CA 1.301 63.180 62.100 -0.369 0.000 1.148 5138 T CB -0.625 67.873 68.868 -0.617 0.000 0.863 5138 T HN 0.445 nan 8.240 nan 0.000 0.436 5139 A N 1.039 123.759 122.820 -0.167 0.000 1.908 5139 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 5139 A C 2.316 179.857 177.584 -0.072 0.000 1.181 5139 A CA 1.326 53.303 52.037 -0.099 0.000 0.627 5139 A CB -0.853 18.101 19.000 -0.078 0.000 0.818 5139 A HN 0.487 nan 8.150 nan 0.000 0.445 5140 L N -0.821 120.361 121.223 -0.069 0.000 2.056 5140 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 5140 L C 2.523 179.368 176.870 -0.042 0.000 1.078 5140 L CA 0.950 55.764 54.840 -0.044 0.000 0.749 5140 L CB -0.526 41.513 42.059 -0.033 0.000 0.901 5140 L HN 0.239 nan 8.230 nan 0.000 0.433 5141 V N -0.123 119.757 119.914 -0.057 0.000 2.358 5141 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 5141 V C 2.352 178.420 176.094 -0.044 0.000 1.047 5141 V CA 1.774 64.046 62.300 -0.048 0.000 1.035 5141 V CB -0.444 31.346 31.823 -0.055 0.000 0.658 5141 V HN 0.460 nan 8.190 nan 0.000 0.452 5142 E N 0.257 120.424 120.200 -0.054 0.000 2.150 5142 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 5142 E C 2.299 178.879 176.600 -0.032 0.000 0.985 5142 E CA 1.153 57.527 56.400 -0.043 0.000 0.814 5142 E CB -0.280 29.390 29.700 -0.051 0.000 0.752 5142 E HN 0.603 nan 8.360 nan 0.000 0.466 5143 A N 1.648 124.448 122.820 -0.033 0.000 1.898 5143 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 5143 A C 2.413 179.989 177.584 -0.014 0.000 1.181 5143 A CA 1.516 53.539 52.037 -0.023 0.000 0.620 5143 A CB -0.533 18.453 19.000 -0.024 0.000 0.819 5143 A HN 0.279 nan 8.150 nan 0.000 0.442 5144 A N -0.142 122.670 122.820 -0.013 0.000 1.933 5144 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 5144 A C 2.095 179.676 177.584 -0.005 0.000 1.175 5144 A CA 1.839 53.875 52.037 -0.002 0.000 0.628 5144 A CB -0.386 18.609 19.000 -0.008 0.000 0.814 5144 A HN 0.539 nan 8.150 nan 0.000 0.444 5145 K N 0.217 120.608 120.400 -0.016 0.000 2.217 5145 K HA -0.067 4.253 4.320 -0.001 0.000 0.202 5145 K C 2.200 178.794 176.600 -0.010 0.000 1.051 5145 K CA 1.237 57.514 56.287 -0.016 0.000 0.952 5145 K CB -0.102 32.384 32.500 -0.022 0.000 0.736 5145 K HN 0.626 nan 8.250 nan 0.000 0.453 5146 S N 1.157 116.851 115.700 -0.010 0.000 2.481 5146 S HA -0.070 4.399 4.470 -0.001 0.000 0.231 5146 S C 1.682 176.281 174.600 -0.003 0.000 0.996 5146 S CA 0.645 58.840 58.200 -0.008 0.000 0.942 5146 S CB -0.475 62.718 63.200 -0.013 0.000 0.768 5146 S HN 0.459 nan 8.310 nan 0.000 0.520 5147 I N -3.493 117.081 120.570 0.006 0.000 4.081 5147 I HA 0.620 4.790 4.170 -0.001 0.000 0.333 5147 I C 1.161 177.304 176.117 0.043 0.000 1.413 5147 I CA 0.007 61.320 61.300 0.022 0.000 1.110 5147 I CB 0.060 38.072 38.000 0.022 0.000 1.082 5147 I HN 0.236 nan 8.210 nan 0.000 0.402 5148 G N 1.777 110.591 108.800 0.023 0.000 2.153 5148 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.252 5148 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.252 5148 G C 0.471 175.378 174.900 0.012 0.000 0.994 5148 G CA 0.084 45.192 45.100 0.014 0.000 0.698 5148 G HN 0.989 nan 8.290 nan 0.000 0.521 5149 A N -0.111 122.723 122.820 0.023 0.000 2.483 5149 A HA 0.600 4.919 4.320 -0.001 0.000 0.238 5149 A C 0.932 178.493 177.584 -0.037 0.000 1.070 5149 A CA 1.124 53.163 52.037 0.003 0.000 0.770 5149 A CB 0.287 19.306 19.000 0.031 0.000 1.008 5149 A HN 0.888 nan 8.150 nan 0.000 0.497 5150 T N 2.936 117.457 114.554 -0.054 0.000 2.738 5150 T HA 0.411 4.760 4.350 -0.001 0.000 0.293 5150 T C 0.099 174.712 174.700 -0.145 0.000 0.913 5150 T CA 0.411 62.451 62.100 -0.099 0.000 1.103 5150 T CB -0.077 68.754 68.868 -0.062 0.000 0.880 5150 T HN 0.634 nan 8.240 nan 0.000 0.526 5151 T N 4.493 118.907 114.554 -0.234 0.000 2.829 5151 T HA 0.400 4.749 4.350 -0.001 0.000 0.280 5151 T C -0.503 173.962 174.700 -0.392 0.000 0.999 5151 T CA -0.797 61.186 62.100 -0.194 0.000 0.983 5151 T CB 0.913 69.725 68.868 -0.092 0.000 0.968 5151 T HN 0.539 nan 8.240 nan 0.000 0.446 5152 H N 0.968 120.038 119.070 0.000 0.000 2.529 5152 H HA 0.565 5.120 4.556 -0.001 0.000 0.348 5152 H C -1.003 174.325 175.328 -0.001 0.000 1.079 5152 H CA -0.567 55.482 56.048 0.001 0.000 1.198 5152 H CB 1.898 31.662 29.762 0.004 0.000 1.521 5152 H HN 0.267 nan 8.280 nan 0.000 0.514 5153 V N 2.274 122.246 119.914 0.096 0.000 2.448 5153 V HA 0.701 4.821 4.120 -0.001 0.000 0.295 5153 V C 0.518 176.643 176.094 0.053 0.000 1.025 5153 V CA -0.195 62.137 62.300 0.055 0.000 0.859 5153 V CB 1.379 33.219 31.823 0.029 0.000 0.988 5153 V HN 1.111 nan 8.190 nan 0.000 0.431 5154 G N 3.262 112.083 108.800 0.035 0.000 2.399 5154 G HA2 0.361 4.321 3.960 -0.001 0.000 0.256 5154 G HA3 0.361 4.321 3.960 -0.001 0.000 0.256 5154 G C -1.401 173.498 174.900 -0.002 0.000 1.236 5154 G CA -0.366 44.746 45.100 0.021 0.000 0.914 5154 G HN 0.519 nan 8.290 nan 0.000 0.482 5155 V N 0.862 120.764 119.914 -0.019 0.000 2.567 5155 V HA 0.654 4.773 4.120 -0.001 0.000 0.289 5155 V C 0.262 176.305 176.094 -0.085 0.000 1.049 5155 V CA -0.042 62.229 62.300 -0.049 0.000 0.969 5155 V CB 1.354 33.146 31.823 -0.053 0.000 0.995 5155 V HN 0.772 nan 8.190 nan 0.000 0.471 5156 T N 3.473 117.964 114.554 -0.105 0.000 2.841 5156 T HA 0.654 5.003 4.350 -0.001 0.000 0.283 5156 T C -0.119 174.461 174.700 -0.201 0.000 1.000 5156 T CA -0.292 61.728 62.100 -0.133 0.000 0.977 5156 T CB 1.645 70.466 68.868 -0.077 0.000 0.979 5156 T HN 0.915 nan 8.240 nan 0.000 0.446 5157 A N 2.220 124.867 122.820 -0.288 0.000 2.289 5157 A HA 0.643 4.962 4.320 -0.001 0.000 0.298 5157 A C 0.314 177.840 177.584 -0.097 0.000 1.208 5157 A CA -0.459 51.370 52.037 -0.348 0.000 0.845 5157 A CB 0.441 19.051 19.000 -0.649 0.000 1.125 5157 A HN 0.634 nan 8.150 nan 0.000 0.517 5158 S N 1.976 117.626 115.700 -0.083 0.000 2.566 5158 S HA 0.536 5.005 4.470 -0.001 0.000 0.324 5158 S C -0.272 174.329 174.600 0.003 0.000 1.081 5158 S CA -0.343 57.847 58.200 -0.018 0.000 1.105 5158 S CB 0.483 63.666 63.200 -0.029 0.000 0.981 5158 S HN 0.983 nan 8.310 nan 0.000 0.464 5159 S N 3.279 118.981 115.700 0.003 0.000 2.472 5159 S HA 0.364 4.834 4.470 -0.001 0.000 0.303 5159 S C 0.422 174.995 174.600 -0.045 0.000 1.099 5159 S CA -0.612 57.565 58.200 -0.038 0.000 1.077 5159 S CB 1.188 64.297 63.200 -0.151 0.000 1.031 5159 S HN 0.718 nan 8.310 nan 0.000 0.487 5160 D N 2.139 122.520 120.400 -0.031 0.000 2.371 5160 D HA 0.080 4.720 4.640 -0.001 0.000 0.221 5160 D C 0.836 177.117 176.300 -0.033 0.000 0.986 5160 D CA 0.902 54.892 54.000 -0.017 0.000 0.899 5160 D CB 0.158 40.965 40.800 0.011 0.000 0.902 5160 D HN 0.724 nan 8.370 nan 0.000 0.530 5161 T N -4.051 110.448 114.554 -0.092 0.000 2.916 5161 T HA 0.311 4.660 4.350 -0.001 0.000 0.292 5161 T C 0.471 175.105 174.700 -0.110 0.000 1.055 5161 T CA -0.896 61.165 62.100 -0.064 0.000 1.009 5161 T CB 1.257 70.078 68.868 -0.078 0.000 1.118 5161 T HN -0.107 nan 8.240 nan 0.000 0.497 5162 F N -0.195 119.620 119.950 -0.226 0.000 2.473 5162 F HA 0.235 4.761 4.527 -0.001 0.000 0.294 5162 F C 0.910 176.358 175.800 -0.586 0.000 1.103 5162 F CA 0.539 58.284 58.000 -0.425 0.000 1.442 5162 F CB 0.044 38.741 39.000 -0.505 0.000 1.097 5162 F HN 0.671 nan 8.300 nan 0.000 0.547 5163 Y N 0.711 120.954 120.300 -0.095 0.000 2.414 5163 Y HA 0.168 4.718 4.550 -0.001 0.000 0.248 5163 Y C -0.521 175.195 175.900 -0.307 0.000 1.054 5163 Y CA 0.329 58.327 58.100 -0.170 0.000 1.156 5163 Y CB -1.852 36.597 38.460 -0.019 0.000 1.051 5163 Y HN -0.248 nan 8.280 nan 0.000 0.485 5164 P HA -0.084 nan 4.420 nan 0.000 0.217 5164 P C 1.454 178.460 177.300 -0.490 0.000 1.151 5164 P CA 2.125 65.080 63.100 -0.241 0.000 0.828 5164 P CB -0.213 31.409 31.700 -0.130 0.000 0.788 5165 G N -0.005 108.385 108.800 -0.683 0.000 2.509 5165 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 5165 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 5165 G C 1.319 175.754 174.900 -0.775 0.000 1.124 5165 G CA 0.299 44.697 45.100 -1.170 0.000 0.776 5165 G HN 0.381 nan 8.290 nan 0.000 0.547 5166 Q N -0.643 118.717 119.800 -0.733 0.000 2.175 5166 Q HA 0.212 4.551 4.340 -0.001 0.000 0.225 5166 Q C 0.050 175.734 176.000 -0.527 0.000 0.837 5166 Q CA -0.277 54.880 55.803 -1.077 0.000 1.032 5166 Q CB 0.513 28.463 28.738 -1.313 0.000 1.137 5166 Q HN 0.588 nan 8.270 nan 0.000 0.483 5167 E N 1.619 121.623 120.200 -0.326 0.000 2.328 5167 E HA -0.240 4.109 4.350 -0.001 0.000 0.233 5167 E C -0.845 175.569 176.600 -0.309 0.000 1.219 5167 E CA 0.156 56.406 56.400 -0.250 0.000 0.717 5167 E CB -0.310 29.394 29.700 0.007 0.000 1.210 5167 E HN 0.331 nan 8.360 nan 0.000 0.381 5168 R N -0.032 120.276 120.500 -0.321 0.000 2.308 5168 R HA 0.177 4.517 4.340 -0.001 0.000 0.305 5168 R C 0.247 176.416 176.300 -0.219 0.000 1.053 5168 R CA -0.079 55.923 56.100 -0.164 0.000 0.957 5168 R CB 0.459 30.716 30.300 -0.072 0.000 1.022 5168 R HN 0.213 nan 8.270 nan 0.000 0.461 5169 Y N 0.111 120.442 120.300 0.052 0.000 2.444 5169 Y HA 0.001 4.551 4.550 -0.001 0.000 0.249 5169 Y C 0.649 176.576 175.900 0.044 0.000 1.134 5169 Y CA -0.297 57.828 58.100 0.042 0.000 1.261 5169 Y CB 0.543 39.017 38.460 0.025 0.000 1.143 5169 Y HN 0.539 nan 8.280 nan 0.000 0.523 5170 D N 1.470 121.985 120.400 0.192 0.000 2.767 5170 D HA 0.039 4.679 4.640 -0.001 0.000 0.231 5170 D C 0.211 176.573 176.300 0.103 0.000 1.105 5170 D CA 0.302 54.388 54.000 0.143 0.000 1.024 5170 D CB -0.313 40.577 40.800 0.149 0.000 1.123 5170 D HN 0.244 nan 8.370 nan 0.000 0.470 5171 T N -3.765 110.820 114.554 0.052 0.000 2.804 5171 T HA 0.199 4.548 4.350 -0.001 0.000 0.290 5171 T C 0.818 175.522 174.700 0.007 0.000 1.099 5171 T CA -0.959 61.121 62.100 -0.032 0.000 1.011 5171 T CB 1.141 69.968 68.868 -0.069 0.000 1.291 5171 T HN 0.090 nan 8.240 nan 0.000 0.523 5172 Y N 1.485 121.717 120.300 -0.113 0.000 2.097 5172 Y HA -0.160 4.389 4.550 -0.001 0.000 0.282 5172 Y C 2.761 178.641 175.900 -0.033 0.000 1.152 5172 Y CA 2.766 60.824 58.100 -0.070 0.000 1.136 5172 Y CB -0.285 38.124 38.460 -0.085 0.000 0.975 5172 Y HN 0.746 nan 8.280 nan 0.000 0.498 5173 S N -1.020 114.594 115.700 -0.145 0.000 2.470 5173 S HA 0.143 4.612 4.470 -0.001 0.000 0.225 5173 S C 1.857 176.403 174.600 -0.090 0.000 1.006 5173 S CA 0.570 58.654 58.200 -0.192 0.000 0.934 5173 S CB -0.411 62.769 63.200 -0.034 0.000 0.778 5173 S HN 0.968 nan 8.310 nan 0.000 0.517 5174 G N 2.135 110.926 108.800 -0.016 0.000 2.175 5174 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.265 5174 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.265 5174 G C 0.074 175.078 174.900 0.173 0.000 0.979 5174 G CA 0.633 45.780 45.100 0.078 0.000 0.663 5174 G HN 1.029 nan 8.290 nan 0.000 0.533 5175 R N -1.263 119.299 120.500 0.104 0.000 2.732 5175 R HA 0.802 5.142 4.340 -0.001 0.000 0.278 5175 R C -0.998 175.337 176.300 0.058 0.000 0.976 5175 R CA -0.956 55.226 56.100 0.137 0.000 0.963 5175 R CB 2.166 32.515 30.300 0.081 0.000 1.150 5175 R HN 0.232 nan 8.270 nan 0.000 0.478 5176 V N 2.934 122.899 119.914 0.086 0.000 2.531 5176 V HA 0.228 4.348 4.120 -0.001 0.000 0.301 5176 V C -0.049 176.105 176.094 0.100 0.000 1.034 5176 V CA -1.056 61.244 62.300 0.001 0.000 0.865 5176 V CB 1.740 33.448 31.823 -0.191 0.000 0.995 5176 V HN 0.711 nan 8.190 nan 0.000 0.424 5177 V N 5.952 125.937 119.914 0.118 0.000 2.928 5177 V HA 0.024 4.144 4.120 -0.001 0.000 0.307 5177 V C 1.891 178.052 176.094 0.112 0.000 1.105 5177 V CA 0.847 63.221 62.300 0.123 0.000 1.223 5177 V CB 0.856 32.769 31.823 0.149 0.000 0.930 5177 V HN 0.986 nan 8.190 nan 0.000 0.499 5178 R N 3.845 124.382 120.500 0.061 0.000 2.134 5178 R HA -0.238 4.101 4.340 -0.001 0.000 0.248 5178 R C 2.291 178.575 176.300 -0.028 0.000 1.143 5178 R CA 2.590 58.704 56.100 0.024 0.000 0.957 5178 R CB -0.390 29.914 30.300 0.006 0.000 0.867 5178 R HN 0.853 nan 8.270 nan 0.000 0.441 5179 R N -0.597 119.851 120.500 -0.086 0.000 2.119 5179 R HA -0.185 4.155 4.340 -0.001 0.000 0.246 5179 R C 1.502 177.556 176.300 -0.409 0.000 1.146 5179 R CA 2.186 58.111 56.100 -0.292 0.000 0.962 5179 R CB -0.275 29.762 30.300 -0.439 0.000 0.863 5179 R HN 0.330 nan 8.270 nan 0.000 0.442 5180 F N 0.250 120.217 119.950 0.027 0.000 2.721 5180 F HA 0.231 4.757 4.527 -0.001 0.000 0.301 5180 F C 0.648 176.451 175.800 0.005 0.000 1.096 5180 F CA -0.373 57.642 58.000 0.024 0.000 1.308 5180 F CB 0.348 39.364 39.000 0.027 0.000 1.086 5180 F HN -0.132 nan 8.300 nan 0.000 0.587 5181 K N 0.725 121.208 120.400 0.139 0.000 2.412 5181 K HA 0.304 4.623 4.320 -0.001 0.000 0.284 5181 K C 1.169 177.813 176.600 0.073 0.000 1.046 5181 K CA 0.927 57.302 56.287 0.146 0.000 0.999 5181 K CB 0.224 32.802 32.500 0.130 0.000 0.941 5181 K HN 0.346 nan 8.250 nan 0.000 0.474 5182 G N 2.472 111.329 108.800 0.095 0.000 2.159 5182 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.256 5182 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.256 5182 G C 0.752 175.604 174.900 -0.081 0.000 0.977 5182 G CA 0.782 45.889 45.100 0.012 0.000 0.652 5182 G HN 0.775 nan 8.290 nan 0.000 0.531 5183 S N -0.677 114.983 115.700 -0.068 0.000 2.387 5183 S HA 0.104 4.573 4.470 -0.001 0.000 0.226 5183 S C 2.255 176.646 174.600 -0.349 0.000 1.026 5183 S CA 1.522 59.543 58.200 -0.299 0.000 0.972 5183 S CB -0.255 62.922 63.200 -0.037 0.000 0.814 5183 S HN 0.610 nan 8.310 nan 0.000 0.477 5184 M N 1.369 120.999 119.600 0.049 0.000 2.117 5184 M HA -0.097 4.383 4.480 -0.001 0.000 0.262 5184 M C 2.472 178.795 176.300 0.038 0.000 1.065 5184 M CA 1.881 57.294 55.300 0.189 0.000 1.114 5184 M CB -0.224 32.545 32.600 0.282 0.000 1.361 5184 M HN 0.370 nan 8.290 nan 0.000 0.408 5185 E N 0.365 120.555 120.200 -0.017 0.000 2.150 5185 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 5185 E C 1.584 178.136 176.600 -0.080 0.000 0.985 5185 E CA 1.466 57.848 56.400 -0.030 0.000 0.814 5185 E CB -0.051 29.633 29.700 -0.027 0.000 0.752 5185 E HN 0.662 nan 8.360 nan 0.000 0.466 5186 E N -0.412 119.666 120.200 -0.204 0.000 2.031 5186 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 5186 E C 1.987 178.498 176.600 -0.149 0.000 0.994 5186 E CA 1.524 57.759 56.400 -0.274 0.000 0.800 5186 E CB -0.319 29.069 29.700 -0.520 0.000 0.752 5186 E HN 0.409 nan 8.360 nan 0.000 0.447 5187 W N 1.443 122.744 121.300 0.001 0.000 2.342 5187 W HA -0.195 4.464 4.660 -0.001 0.000 0.297 5187 W C 2.471 178.950 176.519 -0.066 0.000 1.213 5187 W CA 0.310 57.629 57.345 -0.044 0.000 1.251 5187 W CB -0.184 29.215 29.460 -0.101 0.000 1.136 5187 W HN 0.123 nan 8.180 nan 0.000 0.526 5188 Q N 0.395 120.275 119.800 0.134 0.000 2.061 5188 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 5188 Q C 2.519 178.543 176.000 0.040 0.000 0.984 5188 Q CA 1.745 57.579 55.803 0.052 0.000 0.846 5188 Q CB -0.700 28.049 28.738 0.018 0.000 0.902 5188 Q HN 0.348 nan 8.270 nan 0.000 0.421 5189 A N 0.608 123.446 122.820 0.029 0.000 2.019 5189 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 5189 A C 1.869 179.478 177.584 0.041 0.000 1.164 5189 A CA 1.139 53.188 52.037 0.021 0.000 0.644 5189 A CB -0.352 18.647 19.000 -0.002 0.000 0.805 5189 A HN 0.300 nan 8.150 nan 0.000 0.449 5190 M N -1.328 118.319 119.600 0.078 0.000 2.561 5190 M HA 0.173 4.652 4.480 -0.001 0.000 0.238 5190 M C 1.316 177.663 176.300 0.077 0.000 1.131 5190 M CA 0.760 56.118 55.300 0.097 0.000 1.046 5190 M CB 0.250 32.956 32.600 0.176 0.000 1.532 5190 M HN 0.603 nan 8.290 nan 0.000 0.497 5191 G N 0.577 109.412 108.800 0.058 0.000 2.157 5191 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.248 5191 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.248 5191 G C 0.081 174.988 174.900 0.011 0.000 0.979 5191 G CA -0.214 44.905 45.100 0.032 0.000 0.650 5191 G HN 0.303 nan 8.290 nan 0.000 0.529 5192 V N 1.880 121.805 119.914 0.018 0.000 2.599 5192 V HA 0.142 4.261 4.120 -0.001 0.000 0.300 5192 V C 1.926 177.966 176.094 -0.090 0.000 1.034 5192 V CA 1.190 63.459 62.300 -0.052 0.000 1.115 5192 V CB 1.112 32.887 31.823 -0.080 0.000 0.934 5192 V HN 0.409 nan 8.190 nan 0.000 0.485 5193 M N 3.194 122.731 119.600 -0.105 0.000 2.193 5193 M HA 0.055 4.535 4.480 -0.001 0.000 0.265 5193 M C 0.727 176.941 176.300 -0.144 0.000 1.071 5193 M CA 1.261 56.495 55.300 -0.111 0.000 1.140 5193 M CB -0.042 32.511 32.600 -0.078 0.000 1.369 5193 M HN 0.979 nan 8.290 nan 0.000 0.423 5194 N N -2.011 116.577 118.700 -0.187 0.000 3.116 5194 N HA 0.162 4.902 4.740 -0.001 0.000 0.244 5194 N C -1.983 173.380 175.510 -0.245 0.000 1.485 5194 N CA -0.670 52.275 53.050 -0.174 0.000 0.884 5194 N CB 1.181 39.623 38.487 -0.075 0.000 1.415 5194 N HN -0.099 nan 8.380 nan 0.000 0.524 5195 Y N -0.336 119.917 120.300 -0.078 0.000 2.429 5195 Y HA 0.513 5.062 4.550 -0.001 0.000 0.342 5195 Y C 0.255 176.104 175.900 -0.086 0.000 1.004 5195 Y CA -0.141 57.897 58.100 -0.103 0.000 1.075 5195 Y CB 1.664 40.047 38.460 -0.128 0.000 1.214 5195 Y HN 0.816 nan 8.280 nan 0.000 0.455 5196 E N -0.138 120.127 120.200 0.108 0.000 2.368 5196 E HA 0.509 4.858 4.350 -0.001 0.000 0.257 5196 E C -1.011 175.607 176.600 0.031 0.000 1.022 5196 E CA -0.711 55.721 56.400 0.054 0.000 0.886 5196 E CB 1.101 30.823 29.700 0.036 0.000 1.740 5196 E HN 0.435 nan 8.360 nan 0.000 0.456 5197 M N -0.693 118.920 119.600 0.021 0.000 2.289 5197 M HA 0.344 4.823 4.480 -0.001 0.000 0.335 5197 M C -0.030 176.272 176.300 0.004 0.000 0.961 5197 M CA 0.202 55.508 55.300 0.009 0.000 1.018 5197 M CB 0.734 33.344 32.600 0.018 0.000 1.678 5197 M HN 0.473 nan 8.290 nan 0.000 0.589 5198 E N -0.367 119.835 120.200 0.003 0.000 2.508 5198 E HA 0.071 4.421 4.350 -0.001 0.000 0.217 5198 E C 1.846 178.435 176.600 -0.019 0.000 0.896 5198 E CA 0.581 56.977 56.400 -0.006 0.000 1.118 5198 E CB 0.432 30.133 29.700 0.002 0.000 1.133 5198 E HN 0.319 nan 8.360 nan 0.000 0.526 5199 S N 0.650 116.341 115.700 -0.015 0.000 2.406 5199 S HA -0.020 4.449 4.470 -0.001 0.000 0.228 5199 S C 2.215 176.798 174.600 -0.028 0.000 1.020 5199 S CA 0.782 58.969 58.200 -0.022 0.000 0.965 5199 S CB -0.181 63.010 63.200 -0.016 0.000 0.798 5199 S HN 0.214 nan 8.310 nan 0.000 0.488 5200 A N 1.974 124.782 122.820 -0.021 0.000 1.883 5200 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 5200 A C 2.443 180.018 177.584 -0.016 0.000 1.186 5200 A CA 2.262 54.293 52.037 -0.010 0.000 0.624 5200 A CB -1.756 17.244 19.000 0.000 0.000 0.822 5200 A HN 0.573 nan 8.150 nan 0.000 0.444 5201 T N 0.030 114.566 114.554 -0.030 0.000 2.674 5201 T HA -0.134 4.216 4.350 -0.001 0.000 0.265 5201 T C 1.880 176.484 174.700 -0.160 0.000 1.039 5201 T CA 1.512 63.574 62.100 -0.063 0.000 1.150 5201 T CB -0.474 68.365 68.868 -0.047 0.000 0.864 5201 T HN 0.346 nan 8.240 nan 0.000 0.427 5202 L N 1.045 122.183 121.223 -0.142 0.000 1.990 5202 L HA -0.048 4.291 4.340 -0.001 0.000 0.213 5202 L C 2.198 178.959 176.870 -0.182 0.000 1.072 5202 L CA 1.755 56.478 54.840 -0.195 0.000 0.755 5202 L CB -0.747 41.238 42.059 -0.123 0.000 0.889 5202 L HN 0.253 nan 8.230 nan 0.000 0.432 5203 L N -1.428 119.741 121.223 -0.091 0.000 2.056 5203 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 5203 L C 2.349 179.207 176.870 -0.021 0.000 1.078 5203 L CA 1.588 56.405 54.840 -0.039 0.000 0.749 5203 L CB -1.066 40.994 42.059 0.002 0.000 0.901 5203 L HN 0.298 nan 8.230 nan 0.000 0.433 5204 T N 0.648 115.187 114.554 -0.025 0.000 2.737 5204 T HA -0.212 4.137 4.350 -0.001 0.000 0.265 5204 T C 1.859 176.469 174.700 -0.151 0.000 1.038 5204 T CA 1.895 64.003 62.100 0.014 0.000 1.144 5204 T CB -0.242 68.656 68.868 0.049 0.000 0.866 5204 T HN 0.437 nan 8.240 nan 0.000 0.434 5205 M N 0.179 119.557 119.600 -0.370 0.000 2.296 5205 M HA -0.004 4.476 4.480 -0.001 0.000 0.265 5205 M C 2.182 178.226 176.300 -0.427 0.000 1.064 5205 M CA 1.441 56.305 55.300 -0.726 0.000 1.109 5205 M CB -1.040 30.666 32.600 -1.491 0.000 1.396 5205 M HN 0.179 nan 8.290 nan 0.000 0.430 5206 C N 1.302 120.430 119.300 -0.286 0.000 2.500 5206 C HA 0.199 4.658 4.460 -0.001 0.000 0.279 5206 C C 3.256 178.229 174.990 -0.029 0.000 1.288 5206 C CA 0.948 59.874 59.018 -0.154 0.000 1.710 5206 C CB -1.044 26.629 27.740 -0.111 0.000 2.052 5206 C HN 0.758 nan 8.230 nan 0.000 0.488 5207 A N 0.988 123.830 122.820 0.037 0.000 2.067 5207 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 5207 A C 2.119 179.825 177.584 0.203 0.000 1.158 5207 A CA 2.000 54.141 52.037 0.173 0.000 0.661 5207 A CB -0.532 18.646 19.000 0.297 0.000 0.801 5207 A HN 0.706 nan 8.150 nan 0.000 0.452 5208 S N -1.847 113.837 115.700 -0.026 0.000 2.556 5208 S HA 0.168 4.638 4.470 -0.001 0.000 0.216 5208 S C 0.842 175.392 174.600 -0.083 0.000 0.970 5208 S CA 0.187 58.255 58.200 -0.220 0.000 0.912 5208 S CB 0.059 62.889 63.200 -0.617 0.000 0.790 5208 S HN 0.631 nan 8.310 nan 0.000 0.504 5209 Q N 0.359 120.141 119.800 -0.030 0.000 2.055 5209 Q HA 0.367 4.707 4.340 -0.001 0.000 0.226 5209 Q C 0.557 176.574 176.000 0.029 0.000 0.805 5209 Q CA -0.003 55.800 55.803 0.000 0.000 1.072 5209 Q CB 1.065 29.798 28.738 -0.009 0.000 1.219 5209 Q HN 0.584 nan 8.270 nan 0.000 0.451 5210 G N 1.456 110.284 108.800 0.047 0.000 2.176 5210 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.252 5210 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.252 5210 G C -0.153 174.790 174.900 0.073 0.000 1.024 5210 G CA 0.167 45.304 45.100 0.062 0.000 0.755 5210 G HN 0.269 nan 8.290 nan 0.000 0.507 5211 L N -0.569 120.702 121.223 0.079 0.000 2.331 5211 L HA 0.653 4.992 4.340 -0.001 0.000 0.275 5211 L C 0.930 177.878 176.870 0.131 0.000 1.022 5211 L CA -1.170 53.748 54.840 0.131 0.000 0.812 5211 L CB 1.400 43.557 42.059 0.162 0.000 1.257 5211 L HN 0.065 nan 8.230 nan 0.000 0.435 5212 R N 1.741 122.336 120.500 0.158 0.000 2.297 5212 R HA 0.757 5.097 4.340 -0.001 0.000 0.308 5212 R C -0.713 175.694 176.300 0.179 0.000 1.029 5212 R CA -0.478 55.701 56.100 0.132 0.000 0.929 5212 R CB 1.565 31.919 30.300 0.090 0.000 1.046 5212 R HN 0.705 nan 8.270 nan 0.000 0.461 5213 A N 1.479 124.374 122.820 0.125 0.000 2.475 5213 A HA 0.828 5.147 4.320 -0.001 0.000 0.301 5213 A C -0.719 176.908 177.584 0.072 0.000 1.059 5213 A CA -0.648 51.462 52.037 0.122 0.000 0.710 5213 A CB 2.228 21.271 19.000 0.071 0.000 1.288 5213 A HN 0.764 nan 8.150 nan 0.000 0.408 5214 G N -0.201 108.638 108.800 0.066 0.000 2.680 5214 G HA2 0.676 4.636 3.960 -0.001 0.000 0.290 5214 G HA3 0.676 4.636 3.960 -0.001 0.000 0.290 5214 G C -1.152 173.768 174.900 0.033 0.000 1.355 5214 G CA -0.495 44.626 45.100 0.035 0.000 0.903 5214 G HN 1.031 nan 8.290 nan 0.000 0.474 5215 M N 1.145 120.756 119.600 0.019 0.000 2.371 5215 M HA 0.660 5.139 4.480 -0.001 0.000 0.287 5215 M C -1.962 174.346 176.300 0.013 0.000 1.149 5215 M CA -0.818 54.493 55.300 0.018 0.000 0.929 5215 M CB 2.341 34.950 32.600 0.014 0.000 1.683 5215 M HN 0.643 nan 8.290 nan 0.000 0.470 5216 V N 3.651 123.575 119.914 0.016 0.000 2.962 5216 V HA 1.047 5.167 4.120 -0.001 0.000 0.313 5216 V C -1.594 174.513 176.094 0.021 0.000 1.099 5216 V CA -0.047 62.263 62.300 0.017 0.000 0.971 5216 V CB 2.081 33.913 31.823 0.014 0.000 1.028 5216 V HN 1.073 nan 8.190 nan 0.000 0.430 5217 A N 3.389 126.224 122.820 0.025 0.000 2.574 5217 A HA 0.883 5.202 4.320 -0.001 0.000 0.297 5217 A C -0.317 177.286 177.584 0.033 0.000 1.062 5217 A CA -0.136 51.917 52.037 0.027 0.000 0.686 5217 A CB 1.781 20.795 19.000 0.023 0.000 1.285 5217 A HN 1.622 nan 8.150 nan 0.000 0.403 5218 G N 0.118 108.938 108.800 0.032 0.000 2.332 5218 G HA2 0.532 4.492 3.960 -0.001 0.000 0.310 5218 G HA3 0.532 4.492 3.960 -0.001 0.000 0.310 5218 G C -0.557 174.360 174.900 0.029 0.000 1.123 5218 G CA -0.340 44.781 45.100 0.034 0.000 0.873 5218 G HN 0.931 nan 8.290 nan 0.000 0.460 5219 V N 3.865 123.796 119.914 0.028 0.000 2.432 5219 V HA 0.172 4.292 4.120 -0.001 0.000 0.271 5219 V C 1.193 177.297 176.094 0.017 0.000 1.046 5219 V CA -0.122 62.190 62.300 0.020 0.000 0.945 5219 V CB 0.836 32.670 31.823 0.017 0.000 0.992 5219 V HN 0.776 nan 8.190 nan 0.000 0.471 5220 I N 3.072 123.653 120.570 0.018 0.000 4.081 5220 I HA 0.626 4.795 4.170 -0.001 0.000 0.333 5220 I C -0.038 176.090 176.117 0.018 0.000 1.413 5220 I CA 0.026 61.337 61.300 0.018 0.000 1.110 5220 I CB 1.093 39.106 38.000 0.022 0.000 1.082 5220 I HN 0.423 nan 8.210 nan 0.000 0.402 5221 V N 1.105 121.029 119.914 0.017 0.000 3.155 5221 V HA 0.407 4.526 4.120 -0.001 0.000 0.272 5221 V C -2.057 174.043 176.094 0.009 0.000 1.639 5221 V CA -0.591 61.719 62.300 0.016 0.000 1.006 5221 V CB 2.350 34.188 31.823 0.025 0.000 1.244 5221 V HN 0.414 nan 8.190 nan 0.000 0.458 5222 N N 4.250 122.954 118.700 0.006 0.000 2.410 5222 N HA 0.457 5.196 4.740 -0.001 0.000 0.287 5222 N C 0.771 176.283 175.510 0.003 0.000 1.044 5222 N CA -0.641 52.408 53.050 -0.002 0.000 0.881 5222 N CB 2.188 40.667 38.487 -0.014 0.000 1.405 5222 N HN 0.646 nan 8.380 nan 0.000 0.490 5223 R N 0.899 121.405 120.500 0.009 0.000 2.097 5223 R HA -0.078 4.262 4.340 -0.001 0.000 0.236 5223 R C 0.607 176.913 176.300 0.011 0.000 1.135 5223 R CA 1.729 57.841 56.100 0.019 0.000 0.934 5223 R CB -1.359 28.968 30.300 0.045 0.000 0.846 5223 R HN 0.663 nan 8.270 nan 0.000 0.431 5224 T N 1.398 115.950 114.554 -0.003 0.000 4.354 5224 T HA 0.077 4.427 4.350 -0.001 0.000 0.234 5224 T C 0.594 175.281 174.700 -0.022 0.000 0.798 5224 T CA -0.125 61.964 62.100 -0.018 0.000 0.885 5224 T CB -0.705 68.137 68.868 -0.043 0.000 1.350 5224 T HN 0.397 nan 8.240 nan 0.000 0.755 5237 T N 0.774 115.366 114.554 0.063 0.000 2.708 5237 T HA -0.175 4.175 4.350 -0.001 0.000 0.266 5237 T C 1.246 175.997 174.700 0.086 0.000 1.037 5237 T CA 1.576 63.709 62.100 0.055 0.000 1.146 5237 T CB -0.167 68.714 68.868 0.022 0.000 0.865 5237 T HN 0.430 nan 8.240 nan 0.000 0.435 5238 E N 0.802 121.036 120.200 0.057 0.000 2.065 5238 E HA -0.193 4.157 4.350 -0.001 0.000 0.201 5238 E C 2.293 178.920 176.600 0.045 0.000 1.016 5238 E CA 1.707 58.130 56.400 0.039 0.000 0.818 5238 E CB -0.172 29.537 29.700 0.014 0.000 0.749 5238 E HN 0.413 nan 8.360 nan 0.000 0.453 5239 S N -0.302 115.430 115.700 0.054 0.000 2.387 5239 S HA -0.207 4.262 4.470 -0.001 0.000 0.230 5239 S C 1.677 176.254 174.600 -0.038 0.000 1.035 5239 S CA 1.706 59.908 58.200 0.002 0.000 1.014 5239 S CB -0.462 62.737 63.200 -0.003 0.000 0.836 5239 S HN 0.422 nan 8.310 nan 0.000 0.466 5240 H N 1.067 120.131 119.070 -0.010 0.000 2.343 5240 H HA 0.298 4.854 4.556 0.000 0.000 0.303 5240 H C 2.408 177.731 175.328 -0.008 0.000 1.068 5240 H CA 1.127 57.170 56.048 -0.009 0.000 1.359 5240 H CB -0.558 29.201 29.762 -0.004 0.000 1.402 5240 H HN 0.392 nan 8.280 nan 0.000 0.515 5241 A N 0.358 123.250 122.820 0.120 0.000 1.940 5241 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 5241 A C 2.481 180.079 177.584 0.024 0.000 1.176 5241 A CA 1.727 53.799 52.037 0.059 0.000 0.631 5241 A CB -0.849 18.180 19.000 0.047 0.000 0.814 5241 A HN 0.252 nan 8.150 nan 0.000 0.446 5242 V N 0.189 120.109 119.914 0.010 0.000 2.358 5242 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 5242 V C 2.528 178.604 176.094 -0.030 0.000 1.047 5242 V CA 2.216 64.506 62.300 -0.016 0.000 1.035 5242 V CB -0.570 31.236 31.823 -0.029 0.000 0.658 5242 V HN 0.673 nan 8.190 nan 0.000 0.452 5243 K N 0.031 120.403 120.400 -0.048 0.000 2.097 5243 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 5243 K C 2.089 178.667 176.600 -0.038 0.000 1.049 5243 K CA 1.695 57.944 56.287 -0.064 0.000 0.933 5243 K CB -0.213 32.214 32.500 -0.121 0.000 0.717 5243 K HN 0.424 nan 8.250 nan 0.000 0.442 5244 I N 0.351 120.911 120.570 -0.017 0.000 2.252 5244 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 5244 I C 2.335 178.445 176.117 -0.012 0.000 1.102 5244 I CA 0.712 62.008 61.300 -0.007 0.000 1.385 5244 I CB -0.134 37.873 38.000 0.011 0.000 1.064 5244 I HN 0.023 nan 8.210 nan 0.000 0.414 5245 V N 0.258 120.167 119.914 -0.009 0.000 2.515 5245 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 5245 V C 2.305 178.390 176.094 -0.015 0.000 1.058 5245 V CA 1.571 63.866 62.300 -0.009 0.000 1.064 5245 V CB 0.194 32.016 31.823 -0.002 0.000 0.675 5245 V HN 0.209 nan 8.190 nan 0.000 0.461 5246 V N 0.022 119.924 119.914 -0.020 0.000 2.379 5246 V HA -0.165 3.954 4.120 -0.001 0.000 0.245 5246 V C 2.505 178.585 176.094 -0.023 0.000 1.044 5246 V CA 2.121 64.408 62.300 -0.023 0.000 1.036 5246 V CB -0.582 31.224 31.823 -0.028 0.000 0.664 5246 V HN 0.667 nan 8.190 nan 0.000 0.453 5247 E N 1.023 121.208 120.200 -0.025 0.000 2.110 5247 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 5247 E C 2.064 178.649 176.600 -0.025 0.000 0.988 5247 E CA 1.651 58.036 56.400 -0.025 0.000 0.804 5247 E CB -0.421 29.264 29.700 -0.026 0.000 0.745 5247 E HN 0.504 nan 8.360 nan 0.000 0.458 5248 A N 0.827 123.632 122.820 -0.025 0.000 1.898 5248 A HA 0.008 4.327 4.320 -0.001 0.000 0.216 5248 A C 2.471 180.038 177.584 -0.029 0.000 1.181 5248 A CA 1.934 53.954 52.037 -0.030 0.000 0.620 5248 A CB -1.057 17.926 19.000 -0.029 0.000 0.819 5248 A HN 0.390 nan 8.150 nan 0.000 0.442 5249 A N -0.300 122.505 122.820 -0.025 0.000 1.908 5249 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 5249 A C 2.237 179.806 177.584 -0.025 0.000 1.181 5249 A CA 1.831 53.853 52.037 -0.026 0.000 0.627 5249 A CB -0.551 18.435 19.000 -0.023 0.000 0.818 5249 A HN 0.541 nan 8.150 nan 0.000 0.445 5250 R N -0.497 119.989 120.500 -0.023 0.000 2.105 5250 R HA -0.128 4.211 4.340 -0.001 0.000 0.239 5250 R C 2.099 178.386 176.300 -0.021 0.000 1.135 5250 R CA 1.687 57.775 56.100 -0.020 0.000 0.967 5250 R CB -0.162 30.126 30.300 -0.019 0.000 0.861 5250 R HN 0.543 nan 8.270 nan 0.000 0.442 5251 R N -0.434 120.052 120.500 -0.025 0.000 2.299 5251 R HA 0.059 4.398 4.340 -0.001 0.000 0.197 5251 R C 1.388 177.672 176.300 -0.026 0.000 0.971 5251 R CA 0.444 56.529 56.100 -0.026 0.000 1.030 5251 R CB 0.275 30.555 30.300 -0.033 0.000 0.932 5251 R HN 0.240 nan 8.270 nan 0.000 0.477 5252 L N 0.294 121.501 121.223 -0.027 0.000 2.693 5252 L HA 0.237 4.577 4.340 -0.001 0.000 0.235 5252 L C 0.426 177.282 176.870 -0.024 0.000 1.127 5252 L CA -0.195 54.630 54.840 -0.026 0.000 0.914 5252 L CB 0.283 42.325 42.059 -0.029 0.000 1.193 5252 L HN 0.046 nan 8.230 nan 0.000 0.502 5253 L N 0.000 121.210 121.223 -0.022 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 -0.020 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502