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 2hn9_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 RTQQEIPNXX XXKQTESHAV 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 0.000 176.582 176.600 -0.030 0.000 0.988 5003 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 5003 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 5004 S N 0.303 115.978 115.700 -0.041 0.000 2.546 5004 S HA 0.273 4.751 4.470 0.014 0.000 0.272 5004 S C -1.028 173.554 174.600 -0.030 0.000 1.140 5004 S CA -0.582 57.591 58.200 -0.046 0.000 0.920 5004 S CB 1.444 64.586 63.200 -0.097 0.000 1.083 5004 S HN 0.102 nan 8.310 nan 0.000 0.476 5005 D N 1.692 122.084 120.400 -0.013 0.000 2.350 5005 D HA 0.153 4.801 4.640 0.014 0.000 0.213 5005 D C 0.754 177.064 176.300 0.017 0.000 1.031 5005 D CA 0.832 54.834 54.000 0.003 0.000 0.861 5005 D CB 0.595 41.401 40.800 0.009 0.000 0.926 5005 D HN 0.471 nan 8.370 nan 0.000 0.520 5006 V N -2.686 117.233 119.914 0.008 0.000 3.001 5006 V HA 0.396 4.524 4.120 0.014 0.000 0.314 5006 V C 0.771 176.879 176.094 0.023 0.000 1.099 5006 V CA -1.030 61.294 62.300 0.040 0.000 0.989 5006 V CB 1.737 33.585 31.823 0.041 0.000 1.040 5006 V HN -0.163 nan 8.190 nan 0.000 0.434 5007 F N 0.748 120.646 119.950 -0.087 0.000 2.206 5007 F HA 0.081 4.617 4.527 0.015 0.000 0.298 5007 F C 1.889 177.480 175.800 -0.349 0.000 1.090 5007 F CA 2.359 60.223 58.000 -0.226 0.000 1.323 5007 F CB 0.092 38.922 39.000 -0.283 0.000 1.028 5007 F HN 0.829 nan 8.300 nan 0.000 0.492 5008 H N -1.512 117.552 119.070 -0.011 0.000 2.501 5008 H HA 0.242 4.807 4.556 0.014 0.000 0.281 5008 H C 1.975 177.246 175.328 -0.094 0.000 0.988 5008 H CA 0.830 56.842 56.048 -0.061 0.000 1.232 5008 H CB -0.098 29.649 29.762 -0.025 0.000 1.455 5008 H HN 0.093 nan 8.280 nan 0.000 0.501 5009 L N -0.231 120.990 121.223 -0.003 0.000 2.313 5009 L HA 0.132 4.480 4.340 0.014 0.000 0.214 5009 L C 1.154 178.097 176.870 0.121 0.000 1.119 5009 L CA 0.747 55.617 54.840 0.050 0.000 0.809 5009 L CB -0.246 41.808 42.059 -0.009 0.000 0.933 5009 L HN 0.553 nan 8.230 nan 0.000 0.449 5010 G N 1.139 109.895 108.800 -0.073 0.000 2.198 5010 G HA2 -0.264 3.704 3.960 0.014 0.000 0.257 5010 G HA3 -0.264 3.704 3.960 0.014 0.000 0.257 5010 G C -0.163 174.758 174.900 0.035 0.000 1.042 5010 G CA 0.026 45.060 45.100 -0.111 0.000 0.791 5010 G HN 0.241 nan 8.290 nan 0.000 0.502 5011 L N 0.130 121.362 121.223 0.016 0.000 2.354 5011 L HA 0.802 5.150 4.340 0.014 0.000 0.269 5011 L C 0.836 177.710 176.870 0.007 0.000 1.005 5011 L CA -0.583 54.272 54.840 0.025 0.000 0.819 5011 L CB 2.333 44.415 42.059 0.039 0.000 1.311 5011 L HN 0.346 nan 8.230 nan 0.000 0.423 5012 T N -2.949 111.609 114.554 0.006 0.000 2.952 5012 T HA 0.362 4.721 4.350 0.014 0.000 0.286 5012 T C 0.734 175.438 174.700 0.006 0.000 1.024 5012 T CA -0.879 61.223 62.100 0.003 0.000 1.029 5012 T CB 1.869 70.736 68.868 -0.002 0.000 1.094 5012 T HN 0.516 nan 8.240 nan 0.000 0.515 5013 K N 0.371 120.774 120.400 0.006 0.000 2.103 5013 K HA -0.166 4.162 4.320 0.014 0.000 0.207 5013 K C 2.098 178.698 176.600 0.001 0.000 1.048 5013 K CA 1.542 57.832 56.287 0.005 0.000 0.930 5013 K CB -0.335 32.168 32.500 0.005 0.000 0.716 5013 K HN 0.565 nan 8.250 nan 0.000 0.444 5014 N N 1.454 120.153 118.700 -0.001 0.000 2.205 5014 N HA -0.158 4.590 4.740 0.014 0.000 0.186 5014 N C 1.093 176.599 175.510 -0.007 0.000 1.015 5014 N CA 1.366 54.413 53.050 -0.005 0.000 0.862 5014 N CB -0.074 38.409 38.487 -0.006 0.000 0.986 5014 N HN 0.114 nan 8.380 nan 0.000 0.429 5015 D N -0.359 120.038 120.400 -0.006 0.000 2.178 5015 D HA -0.113 4.535 4.640 0.014 0.000 0.201 5015 D C 1.614 177.911 176.300 -0.006 0.000 0.980 5015 D CA 0.635 54.629 54.000 -0.009 0.000 0.842 5015 D CB -0.094 40.704 40.800 -0.004 0.000 0.948 5015 D HN 0.270 nan 8.370 nan 0.000 0.472 5016 L N 0.325 121.547 121.223 -0.001 0.000 2.240 5016 L HA -0.003 4.346 4.340 0.014 0.000 0.211 5016 L C 0.789 177.656 176.870 -0.005 0.000 1.106 5016 L CA 0.716 55.555 54.840 -0.001 0.000 0.793 5016 L CB -0.371 41.686 42.059 -0.004 0.000 0.927 5016 L HN 0.020 nan 8.230 nan 0.000 0.446 5017 Q N -0.504 119.293 119.800 -0.006 0.000 2.475 5017 Q HA -0.279 4.069 4.340 0.014 0.000 0.280 5017 Q C 1.089 177.084 176.000 -0.007 0.000 1.234 5017 Q CA 0.370 56.170 55.803 -0.006 0.000 0.873 5017 Q CB -2.224 26.510 28.738 -0.006 0.000 1.256 5017 Q HN 0.628 nan 8.270 nan 0.000 0.475 5018 G N -1.796 106.999 108.800 -0.009 0.000 2.159 5018 G HA2 -0.265 3.703 3.960 0.014 0.000 0.256 5018 G HA3 -0.265 3.703 3.960 0.014 0.000 0.256 5018 G C 0.299 175.188 174.900 -0.018 0.000 0.977 5018 G CA 0.222 45.316 45.100 -0.011 0.000 0.652 5018 G HN 1.175 nan 8.290 nan 0.000 0.531 5019 A N -0.334 122.473 122.820 -0.021 0.000 2.540 5019 A HA 0.562 4.891 4.320 0.014 0.000 0.239 5019 A C 1.060 178.611 177.584 -0.056 0.000 1.061 5019 A CA 1.395 53.412 52.037 -0.034 0.000 0.758 5019 A CB 0.223 19.206 19.000 -0.029 0.000 0.991 5019 A HN 0.581 nan 8.150 nan 0.000 0.502 5020 Q N 0.842 120.598 119.800 -0.073 0.000 2.185 5020 Q HA 0.323 4.671 4.340 0.014 0.000 0.234 5020 Q C -0.494 175.405 176.000 -0.169 0.000 0.819 5020 Q CA 0.001 55.743 55.803 -0.102 0.000 0.961 5020 Q CB 0.725 29.423 28.738 -0.067 0.000 1.140 5020 Q HN 0.725 nan 8.270 nan 0.000 0.492 5021 L N 0.766 121.896 121.223 -0.155 0.000 2.362 5021 L HA 0.786 5.134 4.340 0.014 0.000 0.275 5021 L C -1.662 175.096 176.870 -0.185 0.000 0.998 5021 L CA -0.659 54.067 54.840 -0.190 0.000 0.820 5021 L CB 1.638 43.632 42.059 -0.108 0.000 1.270 5021 L HN -0.092 nan 8.230 nan 0.000 0.415 5022 A N 5.387 128.049 122.820 -0.264 0.000 2.356 5022 A HA 0.721 5.049 4.320 0.014 0.000 0.310 5022 A C -1.065 176.499 177.584 -0.034 0.000 1.075 5022 A CA -0.510 51.444 52.037 -0.138 0.000 0.746 5022 A CB 1.063 19.972 19.000 -0.151 0.000 1.221 5022 A HN 0.595 nan 8.150 nan 0.000 0.443 5023 I N 2.214 122.795 120.570 0.017 0.000 2.371 5023 I HA 0.332 4.511 4.170 0.014 0.000 0.290 5023 I C 0.138 176.306 176.117 0.085 0.000 1.028 5023 I CA -0.073 61.255 61.300 0.047 0.000 1.345 5023 I CB 1.770 39.787 38.000 0.027 0.000 1.407 5023 I HN 0.426 nan 8.210 nan 0.000 0.501 5024 V N 6.171 126.150 119.914 0.108 0.000 2.276 5024 V HA 0.549 4.678 4.120 0.014 0.000 0.268 5024 V C -2.518 173.626 176.094 0.083 0.000 1.032 5024 V CA -1.781 60.594 62.300 0.125 0.000 0.810 5024 V CB 0.270 32.204 31.823 0.184 0.000 1.060 5024 V HN 0.481 nan 8.190 nan 0.000 0.446 5025 P HA 0.309 nan 4.420 nan 0.000 0.276 5025 P C 0.972 178.297 177.300 0.042 0.000 1.261 5025 P CA 0.284 63.408 63.100 0.039 0.000 0.800 5025 P CB 1.748 33.459 31.700 0.018 0.000 1.066 5026 G N -0.355 108.459 108.800 0.023 0.000 2.411 5026 G HA2 -0.069 3.900 3.960 0.014 0.000 0.213 5026 G HA3 -0.069 3.900 3.960 0.014 0.000 0.213 5026 G C 0.299 175.197 174.900 -0.003 0.000 1.166 5026 G CA 0.424 45.532 45.100 0.014 0.000 0.802 5026 G HN 0.495 nan 8.290 nan 0.000 0.533 5027 D N 0.513 120.907 120.400 -0.009 0.000 2.295 5027 D HA 0.274 4.922 4.640 0.014 0.000 0.248 5027 D C -1.445 174.846 176.300 -0.015 0.000 1.154 5027 D CA -2.189 51.797 54.000 -0.022 0.000 0.857 5027 D CB 1.996 42.780 40.800 -0.027 0.000 1.117 5027 D HN -0.063 nan 8.370 nan 0.000 0.468 5028 P HA -0.122 nan 4.420 nan 0.000 0.218 5028 P C 0.618 177.914 177.300 -0.007 0.000 1.146 5028 P CA 1.084 64.188 63.100 0.006 0.000 0.813 5028 P CB 0.399 32.098 31.700 -0.001 0.000 0.778 5029 E N -1.171 119.014 120.200 -0.025 0.000 2.274 5029 E HA -0.078 4.280 4.350 0.014 0.000 0.194 5029 E C 2.048 178.603 176.600 -0.074 0.000 0.996 5029 E CA 0.512 56.888 56.400 -0.040 0.000 0.840 5029 E CB -0.322 29.358 29.700 -0.034 0.000 0.772 5029 E HN 0.097 nan 8.360 nan 0.000 0.491 5030 R N 0.367 120.826 120.500 -0.070 0.000 2.297 5030 R HA 0.030 4.379 4.340 0.014 0.000 0.197 5030 R C 1.582 177.799 176.300 -0.139 0.000 0.943 5030 R CA 0.187 56.233 56.100 -0.090 0.000 1.038 5030 R CB 0.236 30.503 30.300 -0.055 0.000 0.957 5030 R HN 0.105 nan 8.270 nan 0.000 0.484 5031 V N 0.925 120.750 119.914 -0.148 0.000 2.287 5031 V HA -0.268 3.860 4.120 0.014 0.000 0.248 5031 V C 2.294 178.084 176.094 -0.507 0.000 1.053 5031 V CA 2.198 64.377 62.300 -0.203 0.000 1.027 5031 V CB -0.473 31.308 31.823 -0.070 0.000 0.646 5031 V HN 0.425 nan 8.190 nan 0.000 0.447 5032 E N 0.308 120.047 120.200 -0.769 0.000 2.077 5032 E HA -0.268 4.090 4.350 0.014 0.000 0.193 5032 E C 2.221 178.425 176.600 -0.660 0.000 0.989 5032 E CA 1.474 57.137 56.400 -1.227 0.000 0.800 5032 E CB -0.067 29.068 29.700 -0.942 0.000 0.746 5032 E HN 0.604 nan 8.360 nan 0.000 0.452 5033 K N 0.071 120.245 120.400 -0.376 0.000 2.097 5033 K HA -0.114 4.214 4.320 0.014 0.000 0.206 5033 K C 2.163 178.655 176.600 -0.180 0.000 1.049 5033 K CA 1.434 57.586 56.287 -0.225 0.000 0.933 5033 K CB -0.084 32.328 32.500 -0.147 0.000 0.717 5033 K HN 0.248 nan 8.250 nan 0.000 0.442 5034 I N 0.830 121.293 120.570 -0.179 0.000 2.286 5034 I HA -0.203 3.975 4.170 0.014 0.000 0.245 5034 I C 2.477 178.530 176.117 -0.108 0.000 1.104 5034 I CA 0.927 62.160 61.300 -0.113 0.000 1.397 5034 I CB -0.318 37.635 38.000 -0.078 0.000 1.072 5034 I HN 0.106 nan 8.210 nan 0.000 0.417 5035 A N 0.783 123.502 122.820 -0.168 0.000 1.969 5035 A HA -0.075 4.253 4.320 0.014 0.000 0.218 5035 A C 2.457 180.004 177.584 -0.062 0.000 1.169 5035 A CA 1.552 53.539 52.037 -0.083 0.000 0.635 5035 A CB -0.711 18.258 19.000 -0.052 0.000 0.810 5035 A HN 0.416 nan 8.150 nan 0.000 0.445 5036 A N -0.629 122.102 122.820 -0.147 0.000 2.172 5036 A HA 0.116 4.444 4.320 0.014 0.000 0.216 5036 A C 1.837 179.397 177.584 -0.040 0.000 1.154 5036 A CA 1.038 53.026 52.037 -0.083 0.000 0.701 5036 A CB -0.454 18.471 19.000 -0.125 0.000 0.789 5036 A HN 0.475 nan 8.150 nan 0.000 0.465 5037 L N -1.253 119.944 121.223 -0.043 0.000 2.558 5037 L HA 0.188 4.536 4.340 0.014 0.000 0.225 5037 L C 0.867 177.732 176.870 -0.009 0.000 1.128 5037 L CA -0.062 54.762 54.840 -0.026 0.000 0.868 5037 L CB -0.172 41.868 42.059 -0.032 0.000 1.006 5037 L HN 0.410 nan 8.230 nan 0.000 0.454 5038 M N -1.534 118.068 119.600 0.003 0.000 2.849 5038 M HA 0.312 4.800 4.480 0.014 0.000 0.299 5038 M C -0.668 175.650 176.300 0.029 0.000 1.223 5038 M CA -0.868 54.441 55.300 0.016 0.000 0.856 5038 M CB 1.227 33.841 32.600 0.022 0.000 1.680 5038 M HN -0.183 nan 8.290 nan 0.000 0.506 5039 D N 1.027 121.444 120.400 0.029 0.000 2.313 5039 D HA 0.161 4.809 4.640 0.014 0.000 0.247 5039 D C -0.415 175.913 176.300 0.047 0.000 1.094 5039 D CA 0.008 54.028 54.000 0.032 0.000 0.925 5039 D CB 0.716 41.529 40.800 0.021 0.000 1.188 5039 D HN 0.441 nan 8.370 nan 0.000 0.430 5040 K N -0.103 120.325 120.400 0.048 0.000 3.490 5040 K HA -0.145 4.184 4.320 0.014 0.000 0.273 5040 K C -2.315 174.337 176.600 0.088 0.000 0.916 5040 K CA 0.086 56.405 56.287 0.054 0.000 0.718 5040 K CB -1.175 31.344 32.500 0.033 0.000 1.477 5040 K HN 0.349 nan 8.250 nan 0.000 0.452 5041 P HA 0.199 nan 4.420 nan 0.000 0.276 5041 P C -0.538 176.920 177.300 0.262 0.000 1.230 5041 P CA -0.236 63.026 63.100 0.269 0.000 0.776 5041 P CB 1.669 33.561 31.700 0.321 0.000 0.888 5042 V N 2.882 122.883 119.914 0.145 0.000 2.932 5042 V HA 0.346 4.474 4.120 0.014 0.000 0.307 5042 V C -0.389 175.187 176.094 -0.862 0.000 1.147 5042 V CA -1.119 61.003 62.300 -0.296 0.000 0.951 5042 V CB 2.442 34.161 31.823 -0.173 0.000 1.031 5042 V HN 0.504 nan 8.190 nan 0.000 0.426 5043 K N 4.726 124.199 120.400 -1.545 0.000 2.382 5043 K HA 0.353 4.681 4.320 0.014 0.000 0.275 5043 K C -0.027 176.166 176.600 -0.678 0.000 1.009 5043 K CA 0.526 55.841 56.287 -1.619 0.000 0.970 5043 K CB 0.808 32.639 32.500 -1.116 0.000 0.934 5043 K HN 0.645 nan 8.250 nan 0.000 0.479 5044 L N 1.586 122.534 121.223 -0.457 0.000 2.783 5044 L HA 0.498 4.846 4.340 0.014 0.000 0.174 5044 L C 0.244 177.043 176.870 -0.119 0.000 1.235 5044 L CA 0.034 54.757 54.840 -0.195 0.000 0.862 5044 L CB -0.003 42.008 42.059 -0.080 0.000 1.249 5044 L HN 0.739 nan 8.230 nan 0.000 0.518 5045 A N -0.786 122.004 122.820 -0.051 0.000 2.587 5045 A HA 0.670 4.998 4.320 0.014 0.000 0.293 5045 A C -1.154 176.414 177.584 -0.027 0.000 1.087 5045 A CA -0.274 51.752 52.037 -0.019 0.000 0.692 5045 A CB 1.914 20.993 19.000 0.132 0.000 1.291 5045 A HN 0.004 nan 8.150 nan 0.000 0.407 5046 S N 0.894 116.462 115.700 -0.220 0.000 2.776 5046 S HA 0.631 5.109 4.470 0.014 0.000 0.284 5046 S C -1.624 172.705 174.600 -0.452 0.000 1.160 5046 S CA -0.508 57.587 58.200 -0.175 0.000 1.051 5046 S CB 0.237 63.380 63.200 -0.094 0.000 1.037 5046 S HN 0.693 nan 8.310 nan 0.000 0.485 5047 H N 4.417 123.570 119.070 0.139 0.000 2.934 5047 H HA 0.509 5.074 4.556 0.013 0.000 0.340 5047 H C 0.480 175.908 175.328 0.166 0.000 1.008 5047 H CA -0.644 55.490 56.048 0.143 0.000 1.317 5047 H CB 1.273 31.131 29.762 0.161 0.000 1.670 5047 H HN 0.658 nan 8.280 nan 0.000 0.516 5048 R N 0.948 121.543 120.500 0.157 0.000 3.835 5048 R HA -0.223 4.125 4.340 0.014 0.000 0.455 5048 R C 1.126 177.329 176.300 -0.162 0.000 0.241 5048 R CA 1.646 57.743 56.100 -0.004 0.000 1.439 5048 R CB -1.002 29.300 30.300 0.002 0.000 0.987 5048 R HN 0.836 nan 8.270 nan 0.000 0.570 5049 E N 2.243 122.153 120.200 -0.483 0.000 2.476 5049 E HA 0.048 4.407 4.350 0.014 0.000 0.191 5049 E C 0.121 176.449 176.600 -0.452 0.000 1.064 5049 E CA 0.459 56.569 56.400 -0.484 0.000 0.866 5049 E CB -0.145 29.250 29.700 -0.509 0.000 0.952 5049 E HN 0.409 nan 8.360 nan 0.000 0.492 5050 F N 1.712 121.712 119.950 0.084 0.000 2.309 5050 F HA 0.294 4.828 4.527 0.012 0.000 0.366 5050 F C 0.148 176.010 175.800 0.104 0.000 1.104 5050 F CA -0.716 57.345 58.000 0.102 0.000 1.179 5050 F CB 1.256 40.335 39.000 0.131 0.000 1.437 5050 F HN -0.313 nan 8.300 nan 0.000 0.528 5051 T N 1.858 116.546 114.554 0.224 0.000 2.749 5051 T HA 0.425 4.783 4.350 0.014 0.000 0.287 5051 T C -0.144 174.711 174.700 0.259 0.000 0.970 5051 T CA -0.729 61.494 62.100 0.205 0.000 0.980 5051 T CB 1.039 70.009 68.868 0.169 0.000 0.924 5051 T HN 0.517 nan 8.240 nan 0.000 0.456 5052 S N 2.441 118.296 115.700 0.259 0.000 2.500 5052 S HA 0.770 5.248 4.470 0.014 0.000 0.301 5052 S C -1.491 173.292 174.600 0.304 0.000 1.092 5052 S CA -0.984 57.371 58.200 0.259 0.000 1.030 5052 S CB 1.189 64.493 63.200 0.172 0.000 1.031 5052 S HN 0.651 nan 8.310 nan 0.000 0.483 5053 W N 1.149 122.471 121.300 0.035 0.000 2.864 5053 W HA 0.651 5.319 4.660 0.013 0.000 0.343 5053 W C 0.192 176.721 176.519 0.016 0.000 1.109 5053 W CA -0.829 56.529 57.345 0.021 0.000 1.192 5053 W CB 1.893 31.362 29.460 0.016 0.000 1.426 5053 W HN 0.712 nan 8.180 nan 0.000 0.529 5054 R N 1.606 122.215 120.500 0.181 0.000 2.637 5054 R HA 0.876 5.224 4.340 0.014 0.000 0.291 5054 R C -0.597 175.789 176.300 0.143 0.000 0.963 5054 R CA -0.317 55.853 56.100 0.117 0.000 0.901 5054 R CB 1.583 31.906 30.300 0.038 0.000 1.160 5054 R HN 0.655 nan 8.270 nan 0.000 0.457 5055 A N 2.395 125.281 122.820 0.109 0.000 2.566 5055 A HA 0.552 4.880 4.320 0.014 0.000 0.291 5055 A C -1.519 176.095 177.584 0.051 0.000 1.278 5055 A CA -0.617 51.477 52.037 0.095 0.000 0.711 5055 A CB 1.731 20.794 19.000 0.105 0.000 1.332 5055 A HN 0.692 nan 8.150 nan 0.000 0.478 5056 E N -0.234 119.990 120.200 0.041 0.000 2.290 5056 E HA 0.619 4.977 4.350 0.014 0.000 0.274 5056 E C -2.160 174.450 176.600 0.017 0.000 0.889 5056 E CA -0.365 56.049 56.400 0.023 0.000 0.760 5056 E CB 1.666 31.378 29.700 0.020 0.000 1.206 5056 E HN 0.526 nan 8.360 nan 0.000 0.419 5057 L N 3.945 125.173 121.223 0.008 0.000 2.406 5057 L HA 0.338 4.686 4.340 0.014 0.000 0.272 5057 L C -0.754 176.116 176.870 0.001 0.000 0.980 5057 L CA -0.704 54.138 54.840 0.004 0.000 0.831 5057 L CB 1.811 43.870 42.059 -0.000 0.000 1.253 5057 L HN 0.699 nan 8.230 nan 0.000 0.406 5058 D N 3.197 123.597 120.400 0.001 0.000 2.737 5058 D HA -0.212 4.436 4.640 0.014 0.000 0.233 5058 D C 1.123 177.423 176.300 -0.000 0.000 1.155 5058 D CA 1.536 55.535 54.000 -0.001 0.000 0.667 5058 D CB -0.795 40.003 40.800 -0.003 0.000 1.060 5058 D HN 1.118 nan 8.370 nan 0.000 0.427 5059 G N -1.115 107.686 108.800 0.001 0.000 2.179 5059 G HA2 -0.368 3.601 3.960 0.014 0.000 0.260 5059 G HA3 -0.368 3.601 3.960 0.014 0.000 0.260 5059 G C 0.209 175.109 174.900 -0.000 0.000 0.977 5059 G CA 0.714 45.815 45.100 0.001 0.000 0.641 5059 G HN 0.459 nan 8.290 nan 0.000 0.533 5060 K N 0.549 120.948 120.400 -0.001 0.000 2.221 5060 K HA 0.762 5.091 4.320 0.014 0.000 0.258 5060 K C 0.473 177.072 176.600 -0.002 0.000 0.944 5060 K CA 0.218 56.503 56.287 -0.004 0.000 0.823 5060 K CB 1.910 34.405 32.500 -0.008 0.000 1.113 5060 K HN 0.613 nan 8.250 nan 0.000 0.431 5061 A N 2.249 125.067 122.820 -0.004 0.000 2.477 5061 A HA 0.418 4.746 4.320 0.014 0.000 0.246 5061 A C -0.426 177.155 177.584 -0.005 0.000 1.078 5061 A CA -0.239 51.798 52.037 -0.000 0.000 0.770 5061 A CB 0.232 19.231 19.000 -0.002 0.000 1.011 5061 A HN 0.435 nan 8.150 nan 0.000 0.494 5062 V N 3.840 123.757 119.914 0.006 0.000 2.789 5062 V HA 0.400 4.528 4.120 0.014 0.000 0.311 5062 V C -0.496 175.612 176.094 0.023 0.000 1.073 5062 V CA -0.673 61.628 62.300 0.001 0.000 0.921 5062 V CB 1.901 33.727 31.823 0.005 0.000 1.009 5062 V HN 0.747 nan 8.190 nan 0.000 0.426 5063 I N 3.707 124.284 120.570 0.010 0.000 2.412 5063 I HA 0.517 4.695 4.170 0.014 0.000 0.296 5063 I C -0.359 175.795 176.117 0.063 0.000 0.987 5063 I CA -0.562 60.764 61.300 0.043 0.000 1.180 5063 I CB 1.922 39.934 38.000 0.019 0.000 1.340 5063 I HN 0.274 nan 8.210 nan 0.000 0.455 5064 V N 5.313 125.296 119.914 0.116 0.000 2.409 5064 V HA 0.427 4.555 4.120 0.014 0.000 0.291 5064 V C -0.393 175.795 176.094 0.156 0.000 1.020 5064 V CA -0.489 61.879 62.300 0.113 0.000 0.848 5064 V CB 1.991 33.865 31.823 0.085 0.000 0.990 5064 V HN 0.894 nan 8.190 nan 0.000 0.430 5065 C N 5.041 124.428 119.300 0.144 0.000 2.551 5065 C HA 0.699 5.167 4.460 0.014 0.000 0.332 5065 C C 0.555 175.651 174.990 0.177 0.000 1.139 5065 C CA -0.370 58.756 59.018 0.180 0.000 1.328 5065 C CB 1.130 28.981 27.740 0.184 0.000 1.903 5065 C HN 1.059 nan 8.230 nan 0.000 0.459 5066 S N 3.306 119.116 115.700 0.183 0.000 2.585 5066 S HA 0.376 4.854 4.470 0.014 0.000 0.273 5066 S C 0.917 175.654 174.600 0.230 0.000 1.339 5066 S CA 0.440 58.730 58.200 0.149 0.000 1.028 5066 S CB 1.322 64.575 63.200 0.088 0.000 0.906 5066 S HN 1.056 nan 8.310 nan 0.000 0.528 5067 T N -1.322 113.327 114.554 0.160 0.000 2.990 5067 T HA 0.531 4.889 4.350 0.014 0.000 0.250 5067 T C 1.200 175.946 174.700 0.076 0.000 1.041 5067 T CA 0.370 62.593 62.100 0.206 0.000 1.010 5067 T CB -0.865 68.080 68.868 0.128 0.000 1.003 5067 T HN 1.957 nan 8.240 nan 0.000 0.499 5068 G N 1.548 110.330 108.800 -0.030 0.000 2.782 5068 G HA2 -0.122 3.847 3.960 0.014 0.000 0.228 5068 G HA3 -0.122 3.847 3.960 0.014 0.000 0.228 5068 G C -0.621 174.254 174.900 -0.041 0.000 1.372 5068 G CA -0.484 44.559 45.100 -0.096 0.000 0.862 5068 G HN 0.641 nan 8.290 nan 0.000 0.547 5069 I N 2.225 122.765 120.570 -0.052 0.000 2.371 5069 I HA 0.535 4.714 4.170 0.014 0.000 0.290 5069 I C 1.056 177.163 176.117 -0.016 0.000 1.028 5069 I CA 1.095 62.378 61.300 -0.028 0.000 1.345 5069 I CB 0.651 38.628 38.000 -0.039 0.000 1.407 5069 I HN 1.968 nan 8.210 nan 0.000 0.501 5070 G N 3.868 112.667 108.800 -0.002 0.000 2.587 5070 G HA2 -0.064 3.904 3.960 0.014 0.000 0.686 5070 G HA3 -0.064 3.904 3.960 0.014 0.000 0.686 5070 G C 0.496 175.399 174.900 0.004 0.000 1.236 5070 G CA -0.483 44.617 45.100 0.000 0.000 0.820 5070 G HN 0.891 nan 8.290 nan 0.000 0.645 5071 G N 0.510 109.309 108.800 -0.002 0.000 2.446 5071 G HA2 0.050 4.018 3.960 0.014 0.000 0.217 5071 G HA3 0.050 4.018 3.960 0.014 0.000 0.217 5071 G C 0.160 175.061 174.900 0.002 0.000 1.168 5071 G CA 2.132 47.229 45.100 -0.005 0.000 0.771 5071 G HN 0.691 nan 8.290 nan 0.000 0.551 5072 P HA -0.166 nan 4.420 nan 0.000 0.214 5072 P C 2.505 179.829 177.300 0.040 0.000 1.169 5072 P CA 2.587 65.685 63.100 -0.002 0.000 0.908 5072 P CB -0.277 31.418 31.700 -0.008 0.000 0.791 5073 S N -2.146 113.594 115.700 0.067 0.000 2.383 5073 S HA -0.120 4.358 4.470 0.014 0.000 0.227 5073 S C 1.936 176.676 174.600 0.234 0.000 1.026 5073 S CA 1.819 60.126 58.200 0.179 0.000 0.981 5073 S CB -1.956 61.292 63.200 0.079 0.000 0.818 5073 S HN 0.098 nan 8.310 nan 0.000 0.472 5074 T N 3.134 117.756 114.554 0.113 0.000 2.684 5074 T HA -0.135 4.223 4.350 0.014 0.000 0.267 5074 T C 2.351 177.046 174.700 -0.007 0.000 1.036 5074 T CA 1.963 64.099 62.100 0.061 0.000 1.148 5074 T CB -0.839 68.031 68.868 0.003 0.000 0.863 5074 T HN 0.798 nan 8.240 nan 0.000 0.436 5075 S N 1.380 117.078 115.700 -0.003 0.000 2.383 5075 S HA -0.070 4.408 4.470 0.014 0.000 0.229 5075 S C 2.078 176.673 174.600 -0.008 0.000 1.030 5075 S CA 0.918 59.118 58.200 0.000 0.000 1.002 5075 S CB -0.813 62.475 63.200 0.147 0.000 0.829 5075 S HN 0.511 nan 8.310 nan 0.000 0.467 5076 I N 2.199 122.750 120.570 -0.031 0.000 2.202 5076 I HA -0.110 4.068 4.170 0.014 0.000 0.242 5076 I C 3.128 179.108 176.117 -0.229 0.000 1.091 5076 I CA 1.131 62.342 61.300 -0.148 0.000 1.368 5076 I CB -0.725 37.103 38.000 -0.286 0.000 1.058 5076 I HN 0.435 nan 8.210 nan 0.000 0.410 5077 A N 0.443 123.125 122.820 -0.230 0.000 1.883 5077 A HA -0.163 4.165 4.320 0.014 0.000 0.217 5077 A C 2.415 179.956 177.584 -0.073 0.000 1.186 5077 A CA 1.951 53.866 52.037 -0.203 0.000 0.624 5077 A CB -1.025 17.997 19.000 0.037 0.000 0.822 5077 A HN 0.242 nan 8.150 nan 0.000 0.444 5078 V N 0.166 119.998 119.914 -0.137 0.000 2.358 5078 V HA -0.227 3.901 4.120 0.014 0.000 0.246 5078 V C 2.616 178.615 176.094 -0.159 0.000 1.047 5078 V CA 2.401 64.506 62.300 -0.325 0.000 1.035 5078 V CB -0.759 30.666 31.823 -0.662 0.000 0.658 5078 V HN 0.760 nan 8.190 nan 0.000 0.452 5079 E N 1.011 121.149 120.200 -0.103 0.000 2.051 5079 E HA -0.237 4.122 4.350 0.014 0.000 0.192 5079 E C 2.078 178.702 176.600 0.039 0.000 0.991 5079 E CA 1.917 58.312 56.400 -0.009 0.000 0.799 5079 E CB -0.285 29.439 29.700 0.041 0.000 0.748 5079 E HN 0.680 nan 8.360 nan 0.000 0.449 5080 E N -0.202 120.010 120.200 0.019 0.000 2.158 5080 E HA -0.062 4.296 4.350 0.014 0.000 0.191 5080 E C 2.229 178.867 176.600 0.064 0.000 0.982 5080 E CA 0.704 57.125 56.400 0.036 0.000 0.823 5080 E CB -0.052 29.649 29.700 0.002 0.000 0.766 5080 E HN 0.314 nan 8.360 nan 0.000 0.468 5081 L N 0.661 121.950 121.223 0.109 0.000 2.093 5081 L HA -0.128 4.220 4.340 0.014 0.000 0.208 5081 L C 2.595 179.577 176.870 0.187 0.000 1.085 5081 L CA 0.895 55.837 54.840 0.169 0.000 0.755 5081 L CB -0.414 41.828 42.059 0.305 0.000 0.904 5081 L HN 0.124 nan 8.230 nan 0.000 0.435 5082 A N -0.447 122.533 122.820 0.266 0.000 1.902 5082 A HA -0.256 4.072 4.320 0.014 0.000 0.217 5082 A C 2.218 179.868 177.584 0.109 0.000 1.181 5082 A CA 1.529 53.696 52.037 0.218 0.000 0.623 5082 A CB -0.479 18.641 19.000 0.200 0.000 0.818 5082 A HN 0.463 nan 8.150 nan 0.000 0.443 5083 Q N -0.670 119.182 119.800 0.087 0.000 2.181 5083 Q HA -0.096 4.253 4.340 0.014 0.000 0.205 5083 Q C 1.822 177.850 176.000 0.047 0.000 0.980 5083 Q CA 1.360 57.199 55.803 0.060 0.000 0.862 5083 Q CB -0.277 28.494 28.738 0.055 0.000 0.905 5083 Q HN 0.693 nan 8.270 nan 0.000 0.429 5084 L N -1.661 119.591 121.223 0.049 0.000 2.492 5084 L HA 0.080 4.429 4.340 0.014 0.000 0.223 5084 L C 1.300 178.181 176.870 0.019 0.000 1.132 5084 L CA 0.674 55.532 54.840 0.031 0.000 0.850 5084 L CB 0.266 42.343 42.059 0.031 0.000 0.966 5084 L HN 0.435 nan 8.230 nan 0.000 0.454 5085 G N -0.211 108.602 108.800 0.022 0.000 2.273 5085 G HA2 -0.168 3.800 3.960 0.014 0.000 0.162 5085 G HA3 -0.168 3.800 3.960 0.014 0.000 0.162 5085 G C 0.034 174.915 174.900 -0.031 0.000 1.006 5085 G CA -0.692 44.409 45.100 0.002 0.000 0.704 5085 G HN 0.088 nan 8.290 nan 0.000 0.487 5086 I N 1.648 122.183 120.570 -0.058 0.000 2.556 5086 I HA 0.362 4.540 4.170 0.014 0.000 0.284 5086 I C 1.562 177.560 176.117 -0.199 0.000 1.114 5086 I CA 0.010 61.177 61.300 -0.221 0.000 1.418 5086 I CB 0.955 38.691 38.000 -0.441 0.000 1.394 5086 I HN 0.007 nan 8.210 nan 0.000 0.552 5087 R N 2.842 123.211 120.500 -0.218 0.000 2.394 5087 R HA 0.256 4.604 4.340 0.014 0.000 0.220 5087 R C -0.221 176.030 176.300 -0.081 0.000 0.887 5087 R CA 0.226 56.285 56.100 -0.068 0.000 1.034 5087 R CB 0.355 30.641 30.300 -0.022 0.000 1.179 5087 R HN 0.499 nan 8.270 nan 0.000 0.561 5088 T N 1.471 115.858 114.554 -0.278 0.000 2.840 5088 T HA 0.557 4.915 4.350 0.014 0.000 0.287 5088 T C -0.989 173.491 174.700 -0.366 0.000 0.991 5088 T CA -0.299 61.699 62.100 -0.170 0.000 0.964 5088 T CB 1.104 69.915 68.868 -0.096 0.000 0.954 5088 T HN -0.169 nan 8.240 nan 0.000 0.438 5089 F N 2.826 122.774 119.950 -0.003 0.000 2.449 5089 F HA 0.546 5.083 4.527 0.016 0.000 0.342 5089 F C -0.131 175.667 175.800 -0.004 0.000 1.127 5089 F CA -1.085 56.913 58.000 -0.004 0.000 0.975 5089 F CB 1.277 40.270 39.000 -0.011 0.000 1.146 5089 F HN 0.219 nan 8.300 nan 0.000 0.444 5090 L N 4.460 125.764 121.223 0.135 0.000 2.294 5090 L HA 0.505 4.853 4.340 0.014 0.000 0.283 5090 L C 0.001 176.922 176.870 0.084 0.000 1.015 5090 L CA -0.649 54.241 54.840 0.083 0.000 0.831 5090 L CB 1.581 43.661 42.059 0.034 0.000 1.217 5090 L HN 0.597 nan 8.230 nan 0.000 0.420 5091 R N 3.195 123.739 120.500 0.073 0.000 2.308 5091 R HA 0.526 4.874 4.340 0.014 0.000 0.305 5091 R C -0.999 175.322 176.300 0.034 0.000 1.053 5091 R CA -0.512 55.621 56.100 0.056 0.000 0.957 5091 R CB 1.234 31.559 30.300 0.042 0.000 1.022 5091 R HN 0.540 nan 8.270 nan 0.000 0.461 5092 I N 3.620 124.209 120.570 0.031 0.000 2.436 5092 I HA 0.625 4.803 4.170 0.014 0.000 0.289 5092 I C -0.693 175.435 176.117 0.018 0.000 1.010 5092 I CA -0.024 61.288 61.300 0.020 0.000 1.098 5092 I CB 1.916 39.925 38.000 0.016 0.000 1.266 5092 I HN 0.747 nan 8.210 nan 0.000 0.434 5093 G N 3.825 112.634 108.800 0.014 0.000 2.788 5093 G HA2 0.661 4.629 3.960 0.014 0.000 0.293 5093 G HA3 0.661 4.629 3.960 0.014 0.000 0.293 5093 G C -1.190 173.719 174.900 0.015 0.000 1.392 5093 G CA -0.280 44.829 45.100 0.015 0.000 0.810 5093 G HN 0.631 nan 8.290 nan 0.000 0.508 5094 T N -2.645 111.922 114.554 0.021 0.000 2.918 5094 T HA 0.752 5.110 4.350 0.014 0.000 0.286 5094 T C -0.346 174.374 174.700 0.032 0.000 1.026 5094 T CA -0.620 61.495 62.100 0.026 0.000 1.031 5094 T CB 2.066 70.953 68.868 0.031 0.000 1.046 5094 T HN 0.828 nan 8.240 nan 0.000 0.479 5095 T N -0.179 114.392 114.554 0.029 0.000 2.868 5095 T HA 0.671 5.029 4.350 0.014 0.000 0.306 5095 T C -0.550 174.164 174.700 0.023 0.000 1.224 5095 T CA -0.485 61.631 62.100 0.026 0.000 1.012 5095 T CB 1.401 70.275 68.868 0.010 0.000 1.221 5095 T HN 1.137 nan 8.240 nan 0.000 0.499 5096 G N 1.576 110.391 108.800 0.025 0.000 2.384 5096 G HA2 0.637 4.606 3.960 0.014 0.000 0.316 5096 G HA3 0.637 4.606 3.960 0.014 0.000 0.316 5096 G C -0.038 174.868 174.900 0.010 0.000 1.160 5096 G CA -0.252 44.861 45.100 0.021 0.000 0.936 5096 G HN 0.962 nan 8.290 nan 0.000 0.455 5097 A N 2.322 125.131 122.820 -0.019 0.000 2.388 5097 A HA 0.526 4.854 4.320 0.014 0.000 0.257 5097 A C 1.183 178.734 177.584 -0.056 0.000 1.095 5097 A CA -0.380 51.621 52.037 -0.060 0.000 0.791 5097 A CB 0.254 19.209 19.000 -0.075 0.000 1.029 5097 A HN 1.237 nan 8.150 nan 0.000 0.489 5098 I N -1.837 118.675 120.570 -0.097 0.000 4.181 5098 I HA 0.196 4.374 4.170 0.014 0.000 0.331 5098 I C 0.015 176.089 176.117 -0.071 0.000 1.312 5098 I CA -0.294 60.961 61.300 -0.075 0.000 1.146 5098 I CB 0.087 38.012 38.000 -0.126 0.000 1.074 5098 I HN 0.354 nan 8.210 nan 0.000 0.402 5099 Q N 3.050 122.792 119.800 -0.096 0.000 2.288 5099 Q HA 0.291 4.639 4.340 0.014 0.000 0.254 5099 Q C -1.620 174.304 176.000 -0.127 0.000 0.932 5099 Q CA -2.026 53.720 55.803 -0.096 0.000 0.902 5099 Q CB 1.216 29.892 28.738 -0.103 0.000 1.203 5099 Q HN 0.095 nan 8.270 nan 0.000 0.415 5100 P HA -0.154 nan 4.420 nan 0.000 0.218 5100 P C 0.374 177.448 177.300 -0.376 0.000 1.148 5100 P CA 1.556 64.471 63.100 -0.308 0.000 0.822 5100 P CB 0.304 31.732 31.700 -0.454 0.000 0.784 5101 H N -1.209 117.829 119.070 -0.054 0.000 2.520 5101 H HA 0.318 4.882 4.556 0.014 0.000 0.284 5101 H C 0.726 175.993 175.328 -0.103 0.000 1.037 5101 H CA -0.226 55.797 56.048 -0.043 0.000 1.168 5101 H CB 0.112 29.869 29.762 -0.009 0.000 1.497 5101 H HN 0.222 nan 8.280 nan 0.000 0.547 5102 I N 2.681 123.173 120.570 -0.130 0.000 2.307 5102 I HA 0.081 4.259 4.170 0.014 0.000 0.289 5102 I C -0.149 175.920 176.117 -0.081 0.000 1.021 5102 I CA -0.489 60.661 61.300 -0.251 0.000 1.224 5102 I CB 0.716 38.474 38.000 -0.404 0.000 1.376 5102 I HN 0.016 nan 8.210 nan 0.000 0.470 5103 N N 5.251 123.956 118.700 0.008 0.000 2.472 5103 N HA 0.338 5.086 4.740 0.014 0.000 0.289 5103 N C -0.398 175.125 175.510 0.021 0.000 1.156 5103 N CA -0.662 52.402 53.050 0.022 0.000 0.940 5103 N CB 1.960 40.478 38.487 0.051 0.000 1.200 5103 N HN 0.133 nan 8.380 nan 0.000 0.511 5104 V N 0.890 120.814 119.914 0.016 0.000 2.584 5104 V HA 0.169 4.297 4.120 0.014 0.000 0.303 5104 V C 1.530 177.637 176.094 0.022 0.000 1.035 5104 V CA 1.575 63.886 62.300 0.017 0.000 1.172 5104 V CB -0.066 31.769 31.823 0.020 0.000 0.896 5104 V HN 1.070 nan 8.190 nan 0.000 0.486 5105 G N 3.794 112.602 108.800 0.014 0.000 2.213 5105 G HA2 -0.185 3.783 3.960 0.014 0.000 0.236 5105 G HA3 -0.185 3.783 3.960 0.014 0.000 0.236 5105 G C -0.056 174.810 174.900 -0.058 0.000 0.991 5105 G CA 0.037 45.140 45.100 0.004 0.000 0.629 5105 G HN 0.679 nan 8.290 nan 0.000 0.517 5106 D N 0.097 120.485 120.400 -0.019 0.000 2.357 5106 D HA 0.493 5.141 4.640 0.014 0.000 0.242 5106 D C 0.536 176.806 176.300 -0.050 0.000 1.153 5106 D CA 0.030 54.022 54.000 -0.013 0.000 0.918 5106 D CB 1.665 42.555 40.800 0.150 0.000 1.181 5106 D HN 0.188 nan 8.370 nan 0.000 0.435 5107 V N 2.228 122.095 119.914 -0.079 0.000 2.435 5107 V HA 0.354 4.482 4.120 0.014 0.000 0.290 5107 V C 0.007 176.106 176.094 0.008 0.000 1.030 5107 V CA -0.699 61.557 62.300 -0.074 0.000 0.881 5107 V CB 1.178 32.915 31.823 -0.144 0.000 0.983 5107 V HN 0.272 nan 8.190 nan 0.000 0.445 5108 L N 5.360 126.593 121.223 0.016 0.000 2.333 5108 L HA 0.641 4.989 4.340 0.014 0.000 0.280 5108 L C -0.743 176.132 176.870 0.009 0.000 1.004 5108 L CA -0.799 54.063 54.840 0.036 0.000 0.820 5108 L CB 2.008 44.083 42.059 0.027 0.000 1.247 5108 L HN 0.323 nan 8.230 nan 0.000 0.416 5109 V N 1.744 121.664 119.914 0.010 0.000 2.370 5109 V HA 0.299 4.427 4.120 0.014 0.000 0.283 5109 V C 0.249 176.343 176.094 0.000 0.000 1.023 5109 V CA -0.416 61.883 62.300 -0.002 0.000 0.857 5109 V CB 1.706 33.521 31.823 -0.013 0.000 0.985 5109 V HN 0.739 nan 8.190 nan 0.000 0.443 5110 T N 3.478 118.030 114.554 -0.005 0.000 2.749 5110 T HA 0.199 4.558 4.350 0.014 0.000 0.295 5110 T C 1.358 176.057 174.700 -0.002 0.000 0.936 5110 T CA 0.219 62.314 62.100 -0.008 0.000 1.060 5110 T CB 1.237 70.095 68.868 -0.015 0.000 0.904 5110 T HN 0.959 nan 8.240 nan 0.000 0.500 5111 T N 0.796 115.350 114.554 0.001 0.000 2.894 5111 T HA 0.462 4.820 4.350 0.014 0.000 0.258 5111 T C 0.742 175.447 174.700 0.007 0.000 1.043 5111 T CA 0.311 62.418 62.100 0.013 0.000 1.141 5111 T CB 0.146 69.026 68.868 0.020 0.000 0.873 5111 T HN 0.762 nan 8.240 nan 0.000 0.449 5112 A N -0.022 122.792 122.820 -0.009 0.000 2.601 5112 A HA 0.685 5.013 4.320 0.014 0.000 0.291 5112 A C -1.051 176.510 177.584 -0.039 0.000 1.075 5112 A CA -0.846 51.181 52.037 -0.017 0.000 0.671 5112 A CB 1.321 20.310 19.000 -0.018 0.000 1.277 5112 A HN 0.223 nan 8.150 nan 0.000 0.417 5113 S N -0.277 115.397 115.700 -0.042 0.000 2.513 5113 S HA 0.586 5.064 4.470 0.014 0.000 0.299 5113 S C -0.367 174.175 174.600 -0.097 0.000 1.087 5113 S CA -0.554 57.602 58.200 -0.074 0.000 1.012 5113 S CB 1.675 64.842 63.200 -0.055 0.000 1.044 5113 S HN 0.873 nan 8.310 nan 0.000 0.485 5114 V N 3.299 123.104 119.914 -0.182 0.000 2.479 5114 V HA 0.166 4.294 4.120 0.014 0.000 0.281 5114 V C 0.611 176.615 176.094 -0.150 0.000 1.031 5114 V CA 0.031 62.185 62.300 -0.244 0.000 1.038 5114 V CB -0.137 31.334 31.823 -0.586 0.000 0.981 5114 V HN 0.695 nan 8.190 nan 0.000 0.478 5115 R N 5.334 125.799 120.500 -0.060 0.000 2.891 5115 R HA 0.322 4.670 4.340 0.014 0.000 0.248 5115 R C 0.012 176.343 176.300 0.052 0.000 1.439 5115 R CA -0.113 55.993 56.100 0.010 0.000 1.288 5115 R CB 0.037 30.368 30.300 0.051 0.000 1.212 5115 R HN 0.671 nan 8.270 nan 0.000 0.605 5116 L N 2.241 123.500 121.223 0.059 0.000 2.912 5116 L HA 0.156 4.504 4.340 0.014 0.000 0.240 5116 L C 0.210 177.162 176.870 0.138 0.000 1.262 5116 L CA -0.293 54.649 54.840 0.170 0.000 1.058 5116 L CB -0.630 41.572 42.059 0.237 0.000 1.383 5116 L HN 0.510 nan 8.230 nan 0.000 0.512 5117 D N -1.332 119.125 120.400 0.095 0.000 2.525 5117 D HA 0.320 4.968 4.640 0.014 0.000 0.249 5117 D C 0.713 177.061 176.300 0.080 0.000 1.072 5117 D CA -0.383 53.659 54.000 0.070 0.000 1.067 5117 D CB 1.956 42.779 40.800 0.039 0.000 1.282 5117 D HN -0.067 nan 8.370 nan 0.000 0.587 5118 G N -1.097 107.733 108.800 0.051 0.000 2.724 5118 G HA2 0.231 4.199 3.960 0.014 0.000 0.205 5118 G HA3 0.231 4.199 3.960 0.014 0.000 0.205 5118 G C 1.277 176.174 174.900 -0.004 0.000 1.112 5118 G CA 0.585 45.719 45.100 0.057 0.000 0.793 5118 G HN 0.612 nan 8.290 nan 0.000 0.526 5119 A N 1.734 124.498 122.820 -0.092 0.000 1.969 5119 A HA 0.013 4.341 4.320 0.014 0.000 0.218 5119 A C 2.658 180.312 177.584 0.118 0.000 1.169 5119 A CA 2.313 54.241 52.037 -0.183 0.000 0.635 5119 A CB -0.619 18.335 19.000 -0.076 0.000 0.810 5119 A HN 0.674 nan 8.150 nan 0.000 0.445 5120 S N 0.202 115.996 115.700 0.157 0.000 2.399 5120 S HA -0.094 4.384 4.470 0.014 0.000 0.231 5120 S C 1.689 176.439 174.600 0.250 0.000 1.022 5120 S CA 1.413 59.749 58.200 0.227 0.000 0.983 5120 S CB -0.707 62.570 63.200 0.128 0.000 0.803 5120 S HN 0.444 nan 8.310 nan 0.000 0.480 5121 L N 0.791 122.141 121.223 0.212 0.000 2.456 5121 L HA 0.021 4.369 4.340 0.014 0.000 0.224 5121 L C 2.251 179.214 176.870 0.154 0.000 1.148 5121 L CA 0.975 55.923 54.840 0.180 0.000 0.825 5121 L CB -0.654 41.507 42.059 0.170 0.000 0.937 5121 L HN 0.493 nan 8.230 nan 0.000 0.450 5122 H N -1.848 117.171 119.070 -0.086 0.000 2.547 5122 H HA 0.030 4.592 4.556 0.010 0.000 0.266 5122 H C 1.199 176.165 175.328 -0.603 0.000 0.988 5122 H CA 0.541 56.386 56.048 -0.339 0.000 1.147 5122 H CB 0.431 29.926 29.762 -0.444 0.000 1.365 5122 H HN 0.356 nan 8.280 nan 0.000 0.589 5123 F N -0.381 119.589 119.950 0.033 0.000 2.699 5123 F HA 0.428 4.963 4.527 0.012 0.000 0.295 5123 F C 0.820 176.528 175.800 -0.153 0.000 1.052 5123 F CA -0.044 57.917 58.000 -0.066 0.000 1.239 5123 F CB 1.045 39.993 39.000 -0.087 0.000 1.018 5123 F HN -0.041 nan 8.300 nan 0.000 0.627 5124 A N 0.451 123.290 122.820 0.033 0.000 2.574 5124 A HA 0.638 4.967 4.320 0.014 0.000 0.297 5124 A C -2.799 174.803 177.584 0.029 0.000 1.062 5124 A CA -1.448 50.534 52.037 -0.092 0.000 0.686 5124 A CB 0.695 19.450 19.000 -0.407 0.000 1.285 5124 A HN -0.175 nan 8.150 nan 0.000 0.403 5125 P HA 0.119 nan 4.420 nan 0.000 0.271 5125 P C 0.820 178.199 177.300 0.132 0.000 1.233 5125 P CA -0.237 62.911 63.100 0.081 0.000 0.789 5125 P CB 0.454 32.199 31.700 0.074 0.000 0.951 5126 M N 1.437 121.102 119.600 0.108 0.000 2.267 5126 M HA -0.190 4.298 4.480 0.014 0.000 0.263 5126 M C 1.410 177.783 176.300 0.122 0.000 1.063 5126 M CA 1.921 57.289 55.300 0.113 0.000 1.090 5126 M CB -1.249 31.403 32.600 0.086 0.000 1.392 5126 M HN 0.299 nan 8.290 nan 0.000 0.422 5127 E N -0.876 119.395 120.200 0.119 0.000 2.204 5127 E HA -0.099 4.259 4.350 0.014 0.000 0.195 5127 E C 0.344 177.016 176.600 0.119 0.000 0.990 5127 E CA 0.558 57.019 56.400 0.101 0.000 0.821 5127 E CB -0.544 29.208 29.700 0.086 0.000 0.750 5127 E HN 0.486 nan 8.360 nan 0.000 0.477 5128 F N 2.736 122.705 119.950 0.032 0.000 2.538 5128 F HA 0.138 4.670 4.527 0.008 0.000 0.371 5128 F C -1.954 173.861 175.800 0.026 0.000 1.087 5128 F CA -2.744 55.274 58.000 0.031 0.000 1.250 5128 F CB 0.555 39.580 39.000 0.040 0.000 1.110 5128 F HN -0.115 nan 8.300 nan 0.000 0.570 5129 P HA 0.165 nan 4.420 nan 0.000 0.280 5129 P C -1.268 176.058 177.300 0.044 0.000 1.244 5129 P CA -0.441 62.591 63.100 -0.113 0.000 0.784 5129 P CB 1.266 32.835 31.700 -0.219 0.000 0.913 5130 A N 3.875 126.740 122.820 0.076 0.000 3.037 5130 A HA 0.270 4.598 4.320 0.014 0.000 0.272 5130 A C 0.247 177.853 177.584 0.037 0.000 1.723 5130 A CA -0.329 51.759 52.037 0.085 0.000 1.413 5130 A CB -0.965 18.066 19.000 0.051 0.000 1.112 5130 A HN 0.466 nan 8.150 nan 0.000 0.606 5131 V N 1.837 121.773 119.914 0.038 0.000 2.472 5131 V HA 0.708 4.836 4.120 0.014 0.000 0.290 5131 V C 0.614 176.732 176.094 0.040 0.000 1.037 5131 V CA -0.233 62.076 62.300 0.016 0.000 0.908 5131 V CB 1.359 33.170 31.823 -0.021 0.000 0.985 5131 V HN 0.908 nan 8.190 nan 0.000 0.454 5132 A N 4.332 127.173 122.820 0.036 0.000 2.332 5132 A HA 0.400 4.728 4.320 0.014 0.000 0.258 5132 A C 0.066 177.691 177.584 0.068 0.000 1.087 5132 A CA -0.153 51.911 52.037 0.045 0.000 0.802 5132 A CB 0.180 19.198 19.000 0.030 0.000 1.042 5132 A HN 1.046 nan 8.150 nan 0.000 0.489 5133 D N -0.091 120.353 120.400 0.073 0.000 2.414 5133 D HA 0.142 4.790 4.640 0.014 0.000 0.242 5133 D C 0.675 177.043 176.300 0.112 0.000 1.129 5133 D CA -0.090 53.969 54.000 0.099 0.000 0.885 5133 D CB 0.206 41.058 40.800 0.085 0.000 1.198 5133 D HN 0.376 nan 8.370 nan 0.000 0.437 5134 F N 3.770 123.728 119.950 0.013 0.000 2.146 5134 F HA -0.054 4.481 4.527 0.013 0.000 0.298 5134 F C 2.000 177.805 175.800 0.008 0.000 1.096 5134 F CA 1.689 59.694 58.000 0.007 0.000 1.275 5134 F CB -0.425 38.578 39.000 0.004 0.000 1.008 5134 F HN 0.474 nan 8.300 nan 0.000 0.480 5135 A N -0.522 122.254 122.820 -0.074 0.000 1.902 5135 A HA -0.187 4.141 4.320 0.014 0.000 0.217 5135 A C 2.350 179.834 177.584 -0.166 0.000 1.181 5135 A CA 1.737 53.675 52.037 -0.164 0.000 0.623 5135 A CB -1.653 17.343 19.000 -0.005 0.000 0.818 5135 A HN 0.570 nan 8.150 nan 0.000 0.443 5136 C N -1.095 118.154 119.300 -0.085 0.000 2.462 5136 C HA -0.075 4.394 4.460 0.014 0.000 0.278 5136 C C 3.050 177.984 174.990 -0.093 0.000 1.253 5136 C CA 1.530 60.511 59.018 -0.061 0.000 1.713 5136 C CB -1.499 26.237 27.740 -0.007 0.000 2.049 5136 C HN 0.649 nan 8.230 nan 0.000 0.477 5137 T N 0.664 115.152 114.554 -0.110 0.000 2.720 5137 T HA -0.179 4.179 4.350 0.014 0.000 0.268 5137 T C 1.753 176.344 174.700 -0.183 0.000 1.037 5137 T CA 2.196 64.227 62.100 -0.114 0.000 1.144 5137 T CB -0.599 68.223 68.868 -0.076 0.000 0.864 5137 T HN 0.601 nan 8.240 nan 0.000 0.444 5138 T N 2.070 116.419 114.554 -0.341 0.000 2.652 5138 T HA -0.062 4.296 4.350 0.014 0.000 0.267 5138 T C 2.440 177.023 174.700 -0.194 0.000 1.039 5138 T CA 1.278 63.164 62.100 -0.356 0.000 1.153 5138 T CB -0.651 67.854 68.868 -0.606 0.000 0.863 5138 T HN 0.456 nan 8.240 nan 0.000 0.428 5139 A N 1.018 123.741 122.820 -0.162 0.000 1.940 5139 A HA -0.016 4.312 4.320 0.014 0.000 0.219 5139 A C 2.316 179.858 177.584 -0.070 0.000 1.176 5139 A CA 1.283 53.263 52.037 -0.096 0.000 0.631 5139 A CB -0.844 18.110 19.000 -0.075 0.000 0.814 5139 A HN 0.480 nan 8.150 nan 0.000 0.446 5140 L N -0.822 120.359 121.223 -0.070 0.000 2.027 5140 L HA -0.139 4.209 4.340 0.014 0.000 0.206 5140 L C 2.544 179.387 176.870 -0.046 0.000 1.074 5140 L CA 1.032 55.844 54.840 -0.046 0.000 0.745 5140 L CB -0.556 41.480 42.059 -0.038 0.000 0.898 5140 L HN 0.240 nan 8.230 nan 0.000 0.433 5141 V N -0.151 119.727 119.914 -0.061 0.000 2.295 5141 V HA -0.272 3.856 4.120 0.014 0.000 0.246 5141 V C 2.363 178.429 176.094 -0.047 0.000 1.049 5141 V CA 1.843 64.111 62.300 -0.054 0.000 1.024 5141 V CB -0.484 31.303 31.823 -0.060 0.000 0.648 5141 V HN 0.449 nan 8.190 nan 0.000 0.447 5142 E N 0.160 120.328 120.200 -0.054 0.000 2.106 5142 E HA -0.163 4.195 4.350 0.014 0.000 0.192 5142 E C 2.313 178.895 176.600 -0.029 0.000 0.984 5142 E CA 1.198 57.572 56.400 -0.042 0.000 0.806 5142 E CB -0.307 29.363 29.700 -0.049 0.000 0.750 5142 E HN 0.603 nan 8.360 nan 0.000 0.458 5143 A N 1.518 124.321 122.820 -0.029 0.000 1.902 5143 A HA -0.101 4.228 4.320 0.014 0.000 0.217 5143 A C 2.393 179.975 177.584 -0.004 0.000 1.181 5143 A CA 1.599 53.626 52.037 -0.015 0.000 0.623 5143 A CB -0.571 18.420 19.000 -0.015 0.000 0.818 5143 A HN 0.290 nan 8.150 nan 0.000 0.443 5144 A N -0.154 122.660 122.820 -0.010 0.000 1.902 5144 A HA -0.160 4.169 4.320 0.014 0.000 0.217 5144 A C 2.112 179.694 177.584 -0.003 0.000 1.181 5144 A CA 1.812 53.846 52.037 -0.005 0.000 0.623 5144 A CB -0.395 18.589 19.000 -0.028 0.000 0.818 5144 A HN 0.546 nan 8.150 nan 0.000 0.443 5145 K N 0.286 120.677 120.400 -0.016 0.000 2.155 5145 K HA -0.090 4.238 4.320 0.014 0.000 0.203 5145 K C 2.349 178.946 176.600 -0.005 0.000 1.052 5145 K CA 1.361 57.639 56.287 -0.015 0.000 0.948 5145 K CB -0.176 32.311 32.500 -0.022 0.000 0.728 5145 K HN 0.652 nan 8.250 nan 0.000 0.448 5146 S N 1.556 117.253 115.700 -0.005 0.000 2.419 5146 S HA -0.141 4.337 4.470 0.014 0.000 0.233 5146 S C 1.942 176.543 174.600 0.003 0.000 1.016 5146 S CA 1.271 59.469 58.200 -0.003 0.000 0.974 5146 S CB -0.499 62.698 63.200 -0.006 0.000 0.786 5146 S HN 0.421 nan 8.310 nan 0.000 0.492 5147 I N -2.409 118.170 120.570 0.014 0.000 3.968 5147 I HA 0.608 4.786 4.170 0.014 0.000 0.328 5147 I C 1.292 177.433 176.117 0.040 0.000 1.290 5147 I CA 0.298 61.610 61.300 0.020 0.000 1.163 5147 I CB -0.161 37.853 38.000 0.024 0.000 1.024 5147 I HN 0.299 nan 8.210 nan 0.000 0.413 5148 G N 1.322 110.146 108.800 0.040 0.000 2.171 5148 G HA2 -0.103 3.866 3.960 0.014 0.000 0.238 5148 G HA3 -0.103 3.866 3.960 0.014 0.000 0.238 5148 G C 0.374 175.318 174.900 0.074 0.000 1.039 5148 G CA -0.058 45.065 45.100 0.039 0.000 0.759 5148 G HN 0.962 nan 8.290 nan 0.000 0.501 5149 A N -0.050 122.827 122.820 0.094 0.000 2.407 5149 A HA 0.661 4.989 4.320 0.014 0.000 0.248 5149 A C 0.949 178.494 177.584 -0.066 0.000 1.082 5149 A CA 0.922 52.986 52.037 0.046 0.000 0.785 5149 A CB 0.348 19.314 19.000 -0.056 0.000 1.020 5149 A HN 0.916 nan 8.150 nan 0.000 0.489 5150 T N 3.110 117.599 114.554 -0.108 0.000 2.743 5150 T HA 0.371 4.729 4.350 0.014 0.000 0.290 5150 T C 0.072 174.632 174.700 -0.233 0.000 0.908 5150 T CA 0.539 62.551 62.100 -0.147 0.000 1.092 5150 T CB -0.389 68.430 68.868 -0.082 0.000 0.882 5150 T HN 0.625 nan 8.240 nan 0.000 0.531 5151 T N 4.713 119.082 114.554 -0.308 0.000 2.829 5151 T HA 0.392 4.750 4.350 0.014 0.000 0.280 5151 T C -0.469 173.961 174.700 -0.451 0.000 0.999 5151 T CA -0.816 61.121 62.100 -0.272 0.000 0.983 5151 T CB 0.923 69.707 68.868 -0.141 0.000 0.968 5151 T HN 0.536 nan 8.240 nan 0.000 0.446 5152 H N 1.065 120.117 119.070 -0.031 0.000 2.529 5152 H HA 0.557 5.122 4.556 0.014 0.000 0.348 5152 H C -0.945 174.369 175.328 -0.023 0.000 1.079 5152 H CA -0.623 55.413 56.048 -0.021 0.000 1.198 5152 H CB 1.840 31.591 29.762 -0.017 0.000 1.521 5152 H HN 0.279 nan 8.280 nan 0.000 0.514 5153 V N 2.122 122.085 119.914 0.083 0.000 2.495 5153 V HA 0.720 4.848 4.120 0.014 0.000 0.298 5153 V C 0.585 176.704 176.094 0.040 0.000 1.031 5153 V CA -0.192 62.133 62.300 0.041 0.000 0.871 5153 V CB 1.311 33.145 31.823 0.017 0.000 0.988 5153 V HN 1.121 nan 8.190 nan 0.000 0.432 5154 G N 3.098 111.911 108.800 0.022 0.000 2.404 5154 G HA2 0.345 4.313 3.960 0.014 0.000 0.253 5154 G HA3 0.345 4.313 3.960 0.014 0.000 0.253 5154 G C -1.376 173.517 174.900 -0.013 0.000 1.253 5154 G CA -0.364 44.741 45.100 0.009 0.000 0.917 5154 G HN 0.551 nan 8.290 nan 0.000 0.480 5155 V N 0.895 120.792 119.914 -0.029 0.000 2.607 5155 V HA 0.647 4.775 4.120 0.014 0.000 0.289 5155 V C 0.308 176.346 176.094 -0.094 0.000 1.053 5155 V CA -0.053 62.212 62.300 -0.057 0.000 0.996 5155 V CB 1.306 33.093 31.823 -0.059 0.000 0.995 5155 V HN 0.783 nan 8.190 nan 0.000 0.476 5156 T N 3.402 117.888 114.554 -0.113 0.000 2.856 5156 T HA 0.659 5.017 4.350 0.014 0.000 0.283 5156 T C -0.096 174.478 174.700 -0.211 0.000 1.008 5156 T CA -0.305 61.709 62.100 -0.144 0.000 0.997 5156 T CB 1.672 70.486 68.868 -0.089 0.000 0.992 5156 T HN 0.916 nan 8.240 nan 0.000 0.454 5157 A N 2.152 124.797 122.820 -0.292 0.000 2.276 5157 A HA 0.629 4.957 4.320 0.014 0.000 0.300 5157 A C 0.321 177.842 177.584 -0.105 0.000 1.235 5157 A CA -0.472 51.357 52.037 -0.346 0.000 0.867 5157 A CB 0.406 19.037 19.000 -0.615 0.000 1.137 5157 A HN 0.630 nan 8.150 nan 0.000 0.527 5158 S N 2.166 117.812 115.700 -0.089 0.000 2.520 5158 S HA 0.527 5.005 4.470 0.014 0.000 0.324 5158 S C -0.163 174.436 174.600 -0.002 0.000 1.069 5158 S CA -0.335 57.850 58.200 -0.024 0.000 1.121 5158 S CB 0.397 63.578 63.200 -0.031 0.000 0.971 5158 S HN 0.903 nan 8.310 nan 0.000 0.463 5159 S N 3.141 118.838 115.700 -0.005 0.000 2.509 5159 S HA 0.366 4.844 4.470 0.014 0.000 0.297 5159 S C 0.398 174.969 174.600 -0.048 0.000 1.118 5159 S CA -0.625 57.548 58.200 -0.045 0.000 1.074 5159 S CB 1.175 64.276 63.200 -0.165 0.000 1.038 5159 S HN 0.726 nan 8.310 nan 0.000 0.498 5160 D N 1.877 122.258 120.400 -0.032 0.000 2.363 5160 D HA 0.099 4.747 4.640 0.014 0.000 0.220 5160 D C 0.657 176.937 176.300 -0.032 0.000 0.994 5160 D CA 0.789 54.780 54.000 -0.015 0.000 0.890 5160 D CB 0.184 40.995 40.800 0.018 0.000 0.906 5160 D HN 0.694 nan 8.370 nan 0.000 0.530 5161 T N -3.881 110.618 114.554 -0.093 0.000 2.907 5161 T HA 0.283 4.642 4.350 0.014 0.000 0.292 5161 T C 0.558 175.183 174.700 -0.125 0.000 1.043 5161 T CA -0.877 61.180 62.100 -0.072 0.000 1.003 5161 T CB 1.254 70.070 68.868 -0.086 0.000 1.084 5161 T HN -0.128 nan 8.240 nan 0.000 0.483 5162 F N 0.340 120.148 119.950 -0.238 0.000 2.293 5162 F HA 0.145 4.681 4.527 0.013 0.000 0.297 5162 F C 1.006 176.452 175.800 -0.590 0.000 1.089 5162 F CA 0.905 58.639 58.000 -0.443 0.000 1.377 5162 F CB -0.057 38.611 39.000 -0.553 0.000 1.051 5162 F HN 0.698 nan 8.300 nan 0.000 0.511 5163 Y N 0.346 120.599 120.300 -0.078 0.000 2.344 5163 Y HA 0.136 4.693 4.550 0.012 0.000 0.261 5163 Y C -0.482 175.240 175.900 -0.298 0.000 1.080 5163 Y CA 0.312 58.322 58.100 -0.150 0.000 1.151 5163 Y CB -1.902 36.552 38.460 -0.010 0.000 1.059 5163 Y HN -0.232 nan 8.280 nan 0.000 0.490 5164 P HA -0.086 nan 4.420 nan 0.000 0.217 5164 P C 1.489 178.499 177.300 -0.483 0.000 1.150 5164 P CA 2.163 65.124 63.100 -0.233 0.000 0.832 5164 P CB -0.232 31.398 31.700 -0.116 0.000 0.787 5165 G N -0.027 108.350 108.800 -0.704 0.000 2.509 5165 G HA2 -0.198 3.770 3.960 0.014 0.000 0.218 5165 G HA3 -0.198 3.770 3.960 0.014 0.000 0.218 5165 G C 1.361 175.753 174.900 -0.846 0.000 1.124 5165 G CA 0.288 44.622 45.100 -1.278 0.000 0.776 5165 G HN 0.373 nan 8.290 nan 0.000 0.547 5166 Q N -0.576 118.752 119.800 -0.787 0.000 2.188 5166 Q HA 0.201 4.549 4.340 0.014 0.000 0.212 5166 Q C 0.043 175.675 176.000 -0.613 0.000 0.846 5166 Q CA -0.259 54.833 55.803 -1.186 0.000 0.989 5166 Q CB 0.483 28.401 28.738 -1.367 0.000 1.114 5166 Q HN 0.581 nan 8.270 nan 0.000 0.488 5167 E N 1.720 121.697 120.200 -0.372 0.000 2.269 5167 E HA -0.229 4.129 4.350 0.014 0.000 0.223 5167 E C -0.944 175.475 176.600 -0.301 0.000 1.244 5167 E CA 0.122 56.363 56.400 -0.266 0.000 0.713 5167 E CB -0.337 29.357 29.700 -0.010 0.000 1.178 5167 E HN 0.341 nan 8.360 nan 0.000 0.370 5168 R N 0.028 120.344 120.500 -0.308 0.000 2.349 5168 R HA 0.215 4.563 4.340 0.014 0.000 0.299 5168 R C 0.319 176.501 176.300 -0.196 0.000 1.027 5168 R CA -0.131 55.886 56.100 -0.137 0.000 0.958 5168 R CB 0.491 30.782 30.300 -0.014 0.000 1.047 5168 R HN 0.218 nan 8.270 nan 0.000 0.468 5169 Y N -0.320 120.016 120.300 0.059 0.000 2.442 5169 Y HA 0.081 4.639 4.550 0.014 0.000 0.250 5169 Y C 0.176 176.102 175.900 0.043 0.000 1.113 5169 Y CA -0.234 57.893 58.100 0.045 0.000 1.273 5169 Y CB 0.731 39.208 38.460 0.028 0.000 1.138 5169 Y HN 0.468 nan 8.280 nan 0.000 0.522 5170 D N 1.641 122.157 120.400 0.194 0.000 2.671 5170 D HA 0.081 4.729 4.640 0.014 0.000 0.228 5170 D C 0.392 176.744 176.300 0.086 0.000 1.102 5170 D CA 0.370 54.450 54.000 0.134 0.000 1.044 5170 D CB -0.264 40.617 40.800 0.135 0.000 1.113 5170 D HN 0.251 nan 8.370 nan 0.000 0.480 5171 T N -3.539 111.041 114.554 0.043 0.000 2.831 5171 T HA 0.218 4.577 4.350 0.014 0.000 0.287 5171 T C 0.953 175.660 174.700 0.011 0.000 1.070 5171 T CA -0.877 61.200 62.100 -0.038 0.000 1.010 5171 T CB 0.881 69.706 68.868 -0.072 0.000 1.264 5171 T HN 0.114 nan 8.240 nan 0.000 0.532 5172 Y N 1.499 121.734 120.300 -0.110 0.000 2.097 5172 Y HA -0.157 4.400 4.550 0.012 0.000 0.282 5172 Y C 2.822 178.703 175.900 -0.032 0.000 1.152 5172 Y CA 2.808 60.868 58.100 -0.068 0.000 1.136 5172 Y CB -0.381 38.030 38.460 -0.081 0.000 0.975 5172 Y HN 0.750 nan 8.280 nan 0.000 0.498 5173 S N -1.004 114.630 115.700 -0.110 0.000 2.414 5173 S HA 0.098 4.576 4.470 0.014 0.000 0.227 5173 S C 1.924 176.476 174.600 -0.080 0.000 1.022 5173 S CA 0.742 58.844 58.200 -0.163 0.000 0.958 5173 S CB -0.623 62.570 63.200 -0.012 0.000 0.797 5173 S HN 1.020 nan 8.310 nan 0.000 0.493 5174 G N 2.057 110.854 108.800 -0.005 0.000 2.168 5174 G HA2 -0.341 3.627 3.960 0.014 0.000 0.263 5174 G HA3 -0.341 3.627 3.960 0.014 0.000 0.263 5174 G C 0.084 175.092 174.900 0.180 0.000 0.977 5174 G CA 0.469 45.619 45.100 0.084 0.000 0.659 5174 G HN 1.022 nan 8.290 nan 0.000 0.533 5175 R N -1.102 119.461 120.500 0.105 0.000 2.668 5175 R HA 0.808 5.156 4.340 0.014 0.000 0.279 5175 R C -0.950 175.379 176.300 0.048 0.000 0.976 5175 R CA -0.953 55.227 56.100 0.133 0.000 0.978 5175 R CB 2.194 32.542 30.300 0.082 0.000 1.133 5175 R HN 0.230 nan 8.270 nan 0.000 0.484 5176 V N 2.947 122.902 119.914 0.069 0.000 2.531 5176 V HA 0.226 4.354 4.120 0.014 0.000 0.301 5176 V C -0.015 176.136 176.094 0.094 0.000 1.034 5176 V CA -1.053 61.240 62.300 -0.012 0.000 0.865 5176 V CB 1.771 33.467 31.823 -0.211 0.000 0.995 5176 V HN 0.708 nan 8.190 nan 0.000 0.424 5177 V N 5.889 125.873 119.914 0.117 0.000 3.032 5177 V HA 0.030 4.158 4.120 0.014 0.000 0.307 5177 V C 1.874 178.033 176.094 0.109 0.000 1.097 5177 V CA 0.808 63.181 62.300 0.122 0.000 1.191 5177 V CB 0.860 32.772 31.823 0.148 0.000 0.964 5177 V HN 0.979 nan 8.190 nan 0.000 0.494 5178 R N 3.480 124.016 120.500 0.059 0.000 2.133 5178 R HA -0.234 4.114 4.340 0.014 0.000 0.245 5178 R C 2.328 178.612 176.300 -0.026 0.000 1.137 5178 R CA 2.605 58.718 56.100 0.022 0.000 0.947 5178 R CB -0.393 29.909 30.300 0.004 0.000 0.865 5178 R HN 0.839 nan 8.270 nan 0.000 0.437 5179 R N -0.673 119.774 120.500 -0.088 0.000 2.133 5179 R HA -0.187 4.161 4.340 0.014 0.000 0.247 5179 R C 1.462 177.526 176.300 -0.392 0.000 1.151 5179 R CA 2.166 58.094 56.100 -0.288 0.000 0.971 5179 R CB -0.228 29.810 30.300 -0.437 0.000 0.866 5179 R HN 0.325 nan 8.270 nan 0.000 0.447 5180 F N 0.009 119.976 119.950 0.028 0.000 2.695 5180 F HA 0.250 4.793 4.527 0.027 0.000 0.303 5180 F C 0.593 176.398 175.800 0.008 0.000 1.091 5180 F CA -0.423 57.594 58.000 0.028 0.000 1.300 5180 F CB 0.424 39.443 39.000 0.032 0.000 1.071 5180 F HN -0.185 nan 8.300 nan 0.000 0.578 5181 K N 0.877 121.364 120.400 0.146 0.000 2.402 5181 K HA 0.280 4.608 4.320 0.014 0.000 0.285 5181 K C 1.108 177.756 176.600 0.081 0.000 1.054 5181 K CA 0.861 57.235 56.287 0.146 0.000 1.001 5181 K CB 0.149 32.724 32.500 0.126 0.000 0.946 5181 K HN 0.371 nan 8.250 nan 0.000 0.473 5182 G N 2.567 111.432 108.800 0.108 0.000 2.148 5182 G HA2 -0.336 3.632 3.960 0.014 0.000 0.254 5182 G HA3 -0.336 3.632 3.960 0.014 0.000 0.254 5182 G C 0.732 175.598 174.900 -0.057 0.000 0.981 5182 G CA 0.800 45.919 45.100 0.030 0.000 0.670 5182 G HN 0.750 nan 8.290 nan 0.000 0.528 5183 S N -0.714 114.962 115.700 -0.039 0.000 2.387 5183 S HA 0.047 4.525 4.470 0.014 0.000 0.226 5183 S C 2.275 176.689 174.600 -0.311 0.000 1.026 5183 S CA 1.580 59.630 58.200 -0.251 0.000 0.972 5183 S CB -0.283 62.943 63.200 0.043 0.000 0.814 5183 S HN 0.684 nan 8.310 nan 0.000 0.477 5184 M N 1.429 121.079 119.600 0.084 0.000 2.108 5184 M HA -0.115 4.373 4.480 0.014 0.000 0.261 5184 M C 2.464 178.807 176.300 0.072 0.000 1.066 5184 M CA 1.981 57.417 55.300 0.227 0.000 1.107 5184 M CB -0.263 32.520 32.600 0.305 0.000 1.356 5184 M HN 0.354 nan 8.290 nan 0.000 0.406 5185 E N 0.597 120.802 120.200 0.009 0.000 2.110 5185 E HA -0.240 4.119 4.350 0.014 0.000 0.193 5185 E C 1.601 178.164 176.600 -0.062 0.000 0.988 5185 E CA 1.806 58.197 56.400 -0.015 0.000 0.804 5185 E CB -0.149 29.540 29.700 -0.018 0.000 0.745 5185 E HN 0.682 nan 8.360 nan 0.000 0.458 5186 E N -0.503 119.588 120.200 -0.182 0.000 2.051 5186 E HA -0.175 4.184 4.350 0.014 0.000 0.192 5186 E C 2.067 178.590 176.600 -0.128 0.000 0.991 5186 E CA 1.525 57.771 56.400 -0.257 0.000 0.799 5186 E CB -0.346 29.050 29.700 -0.506 0.000 0.748 5186 E HN 0.415 nan 8.360 nan 0.000 0.449 5187 W N 1.381 122.685 121.300 0.007 0.000 2.338 5187 W HA -0.193 4.467 4.660 0.001 0.000 0.304 5187 W C 2.507 178.990 176.519 -0.061 0.000 1.212 5187 W CA 0.254 57.577 57.345 -0.036 0.000 1.264 5187 W CB -0.201 29.209 29.460 -0.084 0.000 1.142 5187 W HN 0.121 nan 8.180 nan 0.000 0.512 5188 Q N 0.349 120.236 119.800 0.144 0.000 2.061 5188 Q HA -0.229 4.119 4.340 0.014 0.000 0.204 5188 Q C 2.497 178.525 176.000 0.047 0.000 0.984 5188 Q CA 1.859 57.696 55.803 0.058 0.000 0.846 5188 Q CB -0.657 28.097 28.738 0.028 0.000 0.902 5188 Q HN 0.357 nan 8.270 nan 0.000 0.421 5189 A N 0.463 123.306 122.820 0.038 0.000 2.019 5189 A HA -0.118 4.210 4.320 0.014 0.000 0.219 5189 A C 1.840 179.453 177.584 0.047 0.000 1.164 5189 A CA 1.136 53.190 52.037 0.028 0.000 0.644 5189 A CB -0.330 18.673 19.000 0.005 0.000 0.805 5189 A HN 0.308 nan 8.150 nan 0.000 0.449 5190 M N -1.228 118.423 119.600 0.085 0.000 2.561 5190 M HA 0.167 4.655 4.480 0.014 0.000 0.238 5190 M C 1.301 177.648 176.300 0.078 0.000 1.131 5190 M CA 0.721 56.082 55.300 0.103 0.000 1.046 5190 M CB 0.201 32.916 32.600 0.191 0.000 1.532 5190 M HN 0.603 nan 8.290 nan 0.000 0.497 5191 G N 0.777 109.611 108.800 0.057 0.000 2.143 5191 G HA2 -0.209 3.759 3.960 0.014 0.000 0.249 5191 G HA3 -0.209 3.759 3.960 0.014 0.000 0.249 5191 G C 0.065 174.969 174.900 0.006 0.000 0.981 5191 G CA -0.165 44.952 45.100 0.028 0.000 0.665 5191 G HN 0.323 nan 8.290 nan 0.000 0.528 5192 V N 1.746 121.667 119.914 0.012 0.000 2.540 5192 V HA 0.157 4.285 4.120 0.014 0.000 0.297 5192 V C 1.901 177.937 176.094 -0.096 0.000 1.024 5192 V CA 1.099 63.364 62.300 -0.058 0.000 1.105 5192 V CB 1.099 32.869 31.823 -0.087 0.000 0.938 5192 V HN 0.411 nan 8.190 nan 0.000 0.482 5193 M N 3.250 122.782 119.600 -0.114 0.000 2.193 5193 M HA 0.053 4.541 4.480 0.014 0.000 0.265 5193 M C 0.757 176.962 176.300 -0.160 0.000 1.071 5193 M CA 1.269 56.495 55.300 -0.122 0.000 1.140 5193 M CB -0.051 32.494 32.600 -0.092 0.000 1.369 5193 M HN 0.970 nan 8.290 nan 0.000 0.423 5194 N N -1.923 116.653 118.700 -0.206 0.000 3.116 5194 N HA 0.162 4.910 4.740 0.014 0.000 0.244 5194 N C -1.981 173.353 175.510 -0.292 0.000 1.485 5194 N CA -0.668 52.258 53.050 -0.207 0.000 0.884 5194 N CB 1.173 39.600 38.487 -0.099 0.000 1.415 5194 N HN -0.104 nan 8.380 nan 0.000 0.524 5195 Y N -0.219 120.024 120.300 -0.095 0.000 2.352 5195 Y HA 0.470 5.026 4.550 0.011 0.000 0.339 5195 Y C 0.278 176.114 175.900 -0.108 0.000 0.992 5195 Y CA -0.227 57.799 58.100 -0.123 0.000 1.100 5195 Y CB 1.552 39.917 38.460 -0.159 0.000 1.192 5195 Y HN 0.783 nan 8.280 nan 0.000 0.458 5196 E N 0.115 120.368 120.200 0.087 0.000 2.391 5196 E HA 0.552 4.910 4.350 0.014 0.000 0.256 5196 E C -0.896 175.715 176.600 0.018 0.000 0.975 5196 E CA -0.715 55.707 56.400 0.037 0.000 0.881 5196 E CB 1.211 30.924 29.700 0.022 0.000 1.728 5196 E HN 0.437 nan 8.360 nan 0.000 0.446 5197 M N -0.730 118.878 119.600 0.013 0.000 2.289 5197 M HA 0.324 4.813 4.480 0.014 0.000 0.335 5197 M C -0.031 176.270 176.300 0.001 0.000 0.961 5197 M CA 0.246 55.549 55.300 0.004 0.000 1.018 5197 M CB 0.736 33.345 32.600 0.015 0.000 1.678 5197 M HN 0.497 nan 8.290 nan 0.000 0.589 5198 E N -0.581 119.619 120.200 -0.000 0.000 2.500 5198 E HA 0.070 4.428 4.350 0.014 0.000 0.217 5198 E C 1.818 178.407 176.600 -0.018 0.000 0.848 5198 E CA 0.628 57.024 56.400 -0.007 0.000 1.217 5198 E CB 0.387 30.087 29.700 -0.000 0.000 1.217 5198 E HN 0.303 nan 8.360 nan 0.000 0.573 5199 S N 0.848 116.538 115.700 -0.016 0.000 2.382 5199 S HA -0.089 4.389 4.470 0.014 0.000 0.228 5199 S C 2.211 176.796 174.600 -0.025 0.000 1.027 5199 S CA 0.934 59.121 58.200 -0.022 0.000 0.991 5199 S CB -0.256 62.933 63.200 -0.019 0.000 0.823 5199 S HN 0.226 nan 8.310 nan 0.000 0.469 5200 A N 1.891 124.700 122.820 -0.019 0.000 1.877 5200 A HA -0.044 4.284 4.320 0.014 0.000 0.216 5200 A C 2.448 180.028 177.584 -0.006 0.000 1.186 5200 A CA 2.176 54.209 52.037 -0.006 0.000 0.620 5200 A CB -1.710 17.292 19.000 0.003 0.000 0.822 5200 A HN 0.574 nan 8.150 nan 0.000 0.443 5201 T N 0.093 114.636 114.554 -0.019 0.000 2.643 5201 T HA -0.138 4.220 4.350 0.014 0.000 0.264 5201 T C 1.891 176.507 174.700 -0.139 0.000 1.045 5201 T CA 1.543 63.616 62.100 -0.045 0.000 1.155 5201 T CB -0.493 68.356 68.868 -0.030 0.000 0.863 5201 T HN 0.356 nan 8.240 nan 0.000 0.420 5202 L N 1.024 122.168 121.223 -0.131 0.000 1.989 5202 L HA -0.045 4.304 4.340 0.014 0.000 0.211 5202 L C 2.202 178.973 176.870 -0.166 0.000 1.071 5202 L CA 1.739 56.467 54.840 -0.187 0.000 0.749 5202 L CB -0.712 41.272 42.059 -0.126 0.000 0.890 5202 L HN 0.253 nan 8.230 nan 0.000 0.431 5203 L N -1.337 119.838 121.223 -0.079 0.000 2.056 5203 L HA -0.161 4.187 4.340 0.014 0.000 0.207 5203 L C 2.347 179.218 176.870 0.001 0.000 1.078 5203 L CA 1.591 56.415 54.840 -0.026 0.000 0.749 5203 L CB -1.091 40.971 42.059 0.006 0.000 0.901 5203 L HN 0.307 nan 8.230 nan 0.000 0.433 5204 T N 0.617 115.169 114.554 -0.003 0.000 2.737 5204 T HA -0.203 4.156 4.350 0.014 0.000 0.265 5204 T C 1.851 176.480 174.700 -0.119 0.000 1.038 5204 T CA 1.847 63.975 62.100 0.047 0.000 1.144 5204 T CB -0.237 68.678 68.868 0.079 0.000 0.866 5204 T HN 0.439 nan 8.240 nan 0.000 0.434 5205 M N 0.157 119.553 119.600 -0.341 0.000 2.296 5205 M HA 0.023 4.511 4.480 0.014 0.000 0.265 5205 M C 2.155 178.214 176.300 -0.401 0.000 1.064 5205 M CA 1.355 56.242 55.300 -0.688 0.000 1.109 5205 M CB -1.032 30.701 32.600 -1.444 0.000 1.396 5205 M HN 0.171 nan 8.290 nan 0.000 0.430 5206 C N 1.310 120.460 119.300 -0.250 0.000 2.500 5206 C HA 0.209 4.677 4.460 0.014 0.000 0.279 5206 C C 3.247 178.236 174.990 -0.002 0.000 1.288 5206 C CA 0.952 59.902 59.018 -0.113 0.000 1.710 5206 C CB -1.007 26.696 27.740 -0.062 0.000 2.052 5206 C HN 0.753 nan 8.230 nan 0.000 0.488 5207 A N 0.904 123.762 122.820 0.064 0.000 2.067 5207 A HA -0.092 4.236 4.320 0.014 0.000 0.219 5207 A C 2.062 179.796 177.584 0.251 0.000 1.158 5207 A CA 1.942 54.099 52.037 0.200 0.000 0.661 5207 A CB -0.502 18.684 19.000 0.311 0.000 0.801 5207 A HN 0.704 nan 8.150 nan 0.000 0.452 5208 S N -2.121 113.584 115.700 0.009 0.000 2.557 5208 S HA 0.245 4.724 4.470 0.014 0.000 0.223 5208 S C 0.764 175.316 174.600 -0.080 0.000 0.969 5208 S CA 0.038 58.114 58.200 -0.206 0.000 0.927 5208 S CB 0.147 62.945 63.200 -0.670 0.000 0.806 5208 S HN 0.599 nan 8.310 nan 0.000 0.489 5209 Q N 0.203 119.990 119.800 -0.021 0.000 2.057 5209 Q HA 0.325 4.673 4.340 0.014 0.000 0.216 5209 Q C 0.608 176.628 176.000 0.033 0.000 0.788 5209 Q CA 0.086 55.891 55.803 0.002 0.000 1.053 5209 Q CB 1.152 29.879 28.738 -0.018 0.000 1.210 5209 Q HN 0.633 nan 8.270 nan 0.000 0.455 5210 G N 1.502 110.333 108.800 0.053 0.000 2.176 5210 G HA2 -0.269 3.699 3.960 0.014 0.000 0.252 5210 G HA3 -0.269 3.699 3.960 0.014 0.000 0.252 5210 G C -0.130 174.815 174.900 0.075 0.000 1.024 5210 G CA 0.239 45.378 45.100 0.065 0.000 0.755 5210 G HN 0.240 nan 8.290 nan 0.000 0.507 5211 L N -0.613 120.661 121.223 0.085 0.000 2.334 5211 L HA 0.688 5.036 4.340 0.014 0.000 0.272 5211 L C 0.915 177.865 176.870 0.133 0.000 1.020 5211 L CA -1.195 53.725 54.840 0.133 0.000 0.812 5211 L CB 1.372 43.544 42.059 0.188 0.000 1.264 5211 L HN 0.059 nan 8.230 nan 0.000 0.439 5212 R N 1.559 122.150 120.500 0.152 0.000 2.368 5212 R HA 0.801 5.149 4.340 0.014 0.000 0.302 5212 R C -0.800 175.603 176.300 0.172 0.000 1.002 5212 R CA -0.578 55.598 56.100 0.126 0.000 0.929 5212 R CB 1.699 32.048 30.300 0.081 0.000 1.073 5212 R HN 0.714 nan 8.270 nan 0.000 0.464 5213 A N 1.291 124.186 122.820 0.125 0.000 2.515 5213 A HA 0.808 5.136 4.320 0.014 0.000 0.298 5213 A C -0.808 176.819 177.584 0.071 0.000 1.059 5213 A CA -0.660 51.451 52.037 0.123 0.000 0.698 5213 A CB 2.235 21.285 19.000 0.084 0.000 1.289 5213 A HN 0.767 nan 8.150 nan 0.000 0.404 5214 G N 0.553 109.392 108.800 0.064 0.000 2.619 5214 G HA2 0.633 4.601 3.960 0.014 0.000 0.296 5214 G HA3 0.633 4.601 3.960 0.014 0.000 0.296 5214 G C -1.225 173.693 174.900 0.029 0.000 1.334 5214 G CA -0.475 44.644 45.100 0.032 0.000 0.934 5214 G HN 0.550 nan 8.290 nan 0.000 0.476 5215 M N 1.616 121.224 119.600 0.013 0.000 2.213 5215 M HA 0.471 4.959 4.480 0.014 0.000 0.286 5215 M C -1.486 174.816 176.300 0.003 0.000 1.008 5215 M CA -0.721 54.585 55.300 0.010 0.000 0.937 5215 M CB 1.624 34.227 32.600 0.004 0.000 1.600 5215 M HN 0.444 nan 8.290 nan 0.000 0.450 5216 V N 3.483 123.400 119.914 0.005 0.000 2.789 5216 V HA 1.006 5.134 4.120 0.014 0.000 0.311 5216 V C -1.375 174.721 176.094 0.003 0.000 1.073 5216 V CA -0.223 62.078 62.300 0.001 0.000 0.921 5216 V CB 1.945 33.767 31.823 -0.001 0.000 1.009 5216 V HN 0.992 nan 8.190 nan 0.000 0.426 5217 A N 3.852 126.671 122.820 -0.001 0.000 2.572 5217 A HA 0.912 5.240 4.320 0.014 0.000 0.295 5217 A C -0.288 177.293 177.584 -0.005 0.000 1.072 5217 A CA -0.162 51.876 52.037 0.001 0.000 0.691 5217 A CB 1.866 20.868 19.000 0.003 0.000 1.291 5217 A HN 1.568 nan 8.150 nan 0.000 0.404 5218 G N 0.023 108.823 108.800 -0.001 0.000 2.356 5218 G HA2 0.537 4.505 3.960 0.014 0.000 0.322 5218 G HA3 0.537 4.505 3.960 0.014 0.000 0.322 5218 G C -0.572 174.330 174.900 0.002 0.000 1.125 5218 G CA -0.383 44.713 45.100 -0.006 0.000 0.885 5218 G HN 0.920 nan 8.290 nan 0.000 0.467 5219 V N 3.331 123.245 119.914 -0.001 0.000 2.455 5219 V HA 0.151 4.279 4.120 0.014 0.000 0.273 5219 V C 1.230 177.332 176.094 0.013 0.000 1.045 5219 V CA 0.060 62.363 62.300 0.004 0.000 0.976 5219 V CB 0.802 32.625 31.823 -0.000 0.000 0.993 5219 V HN 0.780 nan 8.190 nan 0.000 0.475 5220 I N 3.069 123.651 120.570 0.019 0.000 4.288 5220 I HA 0.545 4.723 4.170 0.014 0.000 0.331 5220 I C 0.164 176.298 176.117 0.028 0.000 1.322 5220 I CA 0.224 61.540 61.300 0.026 0.000 1.149 5220 I CB 1.138 39.158 38.000 0.033 0.000 1.112 5220 I HN 0.409 nan 8.210 nan 0.000 0.403 5221 V N 1.564 121.492 119.914 0.023 0.000 2.969 5221 V HA 0.436 4.565 4.120 0.014 0.000 0.304 5221 V C -1.717 174.383 176.094 0.009 0.000 1.192 5221 V CA -0.562 61.750 62.300 0.020 0.000 0.962 5221 V CB 2.316 34.157 31.823 0.029 0.000 1.045 5221 V HN 0.344 nan 8.190 nan 0.000 0.428 5222 N N 5.135 123.837 118.700 0.004 0.000 2.425 5222 N HA 0.365 5.113 4.740 0.014 0.000 0.268 5222 N C 0.650 176.161 175.510 0.003 0.000 0.991 5222 N CA -0.542 52.504 53.050 -0.007 0.000 0.931 5222 N CB 1.600 40.076 38.487 -0.019 0.000 1.130 5222 N HN 0.601 nan 8.380 nan 0.000 0.493 5223 R N 1.089 121.596 120.500 0.011 0.000 2.280 5223 R HA -0.037 4.311 4.340 0.014 0.000 0.207 5223 R C 1.478 177.795 176.300 0.029 0.000 1.043 5223 R CA 0.839 56.959 56.100 0.033 0.000 1.006 5223 R CB -0.694 29.653 30.300 0.078 0.000 0.885 5223 R HN 0.696 nan 8.270 nan 0.000 0.467 5224 T N -2.682 111.875 114.554 0.005 0.000 3.072 5224 T HA -0.019 4.339 4.350 0.014 0.000 0.266 5224 T C 1.584 176.282 174.700 -0.003 0.000 1.127 5224 T CA 0.752 62.849 62.100 -0.005 0.000 1.107 5224 T CB 0.217 69.063 68.868 -0.037 0.000 0.910 5224 T HN 0.241 nan 8.240 nan 0.000 0.513 5225 Q N 0.352 120.153 119.800 0.002 0.000 2.511 5225 Q HA 0.240 4.588 4.340 0.014 0.000 0.236 5225 Q C 0.651 176.662 176.000 0.018 0.000 0.893 5225 Q CA 0.150 55.957 55.803 0.006 0.000 0.947 5225 Q CB 0.539 29.278 28.738 0.002 0.000 1.110 5225 Q HN 0.778 nan 8.270 nan 0.000 0.591 5226 Q N -1.241 118.573 119.800 0.024 0.000 2.522 5226 Q HA 0.301 4.649 4.340 0.014 0.000 0.285 5226 Q C -0.490 175.531 176.000 0.036 0.000 0.982 5226 Q CA -0.497 55.327 55.803 0.034 0.000 0.805 5226 Q CB 1.073 29.832 28.738 0.034 0.000 1.457 5226 Q HN -0.063 nan 8.270 nan 0.000 0.394 5227 E N 0.369 120.598 120.200 0.048 0.000 2.086 5227 E HA 0.100 4.458 4.350 0.014 0.000 0.190 5227 E C 0.332 176.957 176.600 0.041 0.000 0.975 5227 E CA 0.631 57.052 56.400 0.036 0.000 0.813 5227 E CB 0.433 30.174 29.700 0.068 0.000 0.768 5227 E HN 0.418 nan 8.360 nan 0.000 0.457 5228 I N 2.520 123.140 120.570 0.084 0.000 2.377 5228 I HA 0.253 4.431 4.170 0.014 0.000 0.293 5228 I C -2.253 173.915 176.117 0.085 0.000 0.987 5228 I CA -2.913 58.457 61.300 0.118 0.000 1.185 5228 I CB 0.794 38.879 38.000 0.141 0.000 1.341 5228 I HN -0.194 nan 8.210 nan 0.000 0.455 5229 P HA 0.176 nan 4.420 nan 0.000 0.271 5229 P C -0.491 176.840 177.300 0.052 0.000 1.233 5229 P CA -0.277 62.861 63.100 0.064 0.000 0.789 5229 P CB 0.677 32.418 31.700 0.070 0.000 0.951 5236 Q N 1.485 121.299 119.800 0.024 0.000 2.137 5236 Q HA 0.051 4.400 4.340 0.014 0.000 0.198 5236 Q C 1.462 177.510 176.000 0.080 0.000 0.960 5236 Q CA 2.299 58.123 55.803 0.034 0.000 0.847 5236 Q CB 0.077 28.834 28.738 0.033 0.000 0.915 5236 Q HN 0.294 nan 8.270 nan 0.000 0.448 5237 T N 0.393 114.995 114.554 0.080 0.000 2.867 5237 T HA -0.115 4.243 4.350 0.014 0.000 0.268 5237 T C 1.372 176.123 174.700 0.086 0.000 1.057 5237 T CA 1.189 63.346 62.100 0.095 0.000 1.136 5237 T CB -0.121 68.777 68.868 0.050 0.000 0.874 5237 T HN 0.428 nan 8.240 nan 0.000 0.466 5238 E N 1.471 121.703 120.200 0.054 0.000 2.001 5238 E HA -0.157 4.201 4.350 0.014 0.000 0.195 5238 E C 2.349 178.976 176.600 0.045 0.000 1.002 5238 E CA 1.599 58.020 56.400 0.035 0.000 0.819 5238 E CB -0.095 29.612 29.700 0.013 0.000 0.769 5238 E HN 0.565 nan 8.360 nan 0.000 0.454 5239 S N -0.868 114.852 115.700 0.033 0.000 2.500 5239 S HA -0.197 4.281 4.470 0.014 0.000 0.239 5239 S C 1.738 176.364 174.600 0.043 0.000 0.989 5239 S CA 1.311 59.521 58.200 0.015 0.000 0.951 5239 S CB -0.505 62.686 63.200 -0.015 0.000 0.759 5239 S HN 0.399 nan 8.310 nan 0.000 0.523 5240 H N 1.378 120.441 119.070 -0.011 0.000 2.307 5240 H HA 0.171 4.735 4.556 0.014 0.000 0.303 5240 H C 2.402 177.725 175.328 -0.009 0.000 1.073 5240 H CA 1.194 57.237 56.048 -0.009 0.000 1.338 5240 H CB -0.298 29.462 29.762 -0.003 0.000 1.389 5240 H HN 0.531 nan 8.280 nan 0.000 0.503 5241 A N -0.045 122.868 122.820 0.155 0.000 2.014 5241 A HA -0.051 4.277 4.320 0.014 0.000 0.218 5241 A C 2.463 180.074 177.584 0.045 0.000 1.163 5241 A CA 1.037 53.113 52.037 0.065 0.000 0.652 5241 A CB -0.428 18.587 19.000 0.026 0.000 0.808 5241 A HN 0.306 nan 8.150 nan 0.000 0.449 5242 V N 0.217 120.155 119.914 0.039 0.000 2.427 5242 V HA -0.234 3.894 4.120 0.014 0.000 0.248 5242 V C 2.465 178.565 176.094 0.010 0.000 1.051 5242 V CA 2.209 64.517 62.300 0.013 0.000 1.048 5242 V CB -0.572 31.249 31.823 -0.003 0.000 0.666 5242 V HN 0.612 nan 8.190 nan 0.000 0.456 5243 K N -0.176 120.236 120.400 0.020 0.000 2.097 5243 K HA -0.169 4.159 4.320 0.014 0.000 0.206 5243 K C 2.086 178.696 176.600 0.018 0.000 1.049 5243 K CA 1.394 57.688 56.287 0.011 0.000 0.933 5243 K CB -0.073 32.430 32.500 0.006 0.000 0.717 5243 K HN 0.293 nan 8.250 nan 0.000 0.442 5244 I N 0.694 121.285 120.570 0.035 0.000 2.163 5244 I HA -0.215 3.963 4.170 0.014 0.000 0.240 5244 I C 2.415 178.536 176.117 0.007 0.000 1.081 5244 I CA 0.927 62.241 61.300 0.024 0.000 1.353 5244 I CB -1.263 36.754 38.000 0.028 0.000 1.054 5244 I HN 0.018 nan 8.210 nan 0.000 0.407 5245 V N 0.503 120.422 119.914 0.008 0.000 2.490 5245 V HA -0.193 3.935 4.120 0.014 0.000 0.250 5245 V C 2.504 178.597 176.094 -0.002 0.000 1.061 5245 V CA 1.383 63.684 62.300 0.003 0.000 1.064 5245 V CB 0.021 31.848 31.823 0.007 0.000 0.670 5245 V HN 0.190 nan 8.190 nan 0.000 0.461 5246 V N -0.106 119.806 119.914 -0.003 0.000 2.407 5246 V HA -0.136 3.992 4.120 0.014 0.000 0.245 5246 V C 2.457 178.546 176.094 -0.007 0.000 1.041 5246 V CA 2.005 64.301 62.300 -0.006 0.000 1.040 5246 V CB -0.489 31.329 31.823 -0.008 0.000 0.671 5246 V HN 0.662 nan 8.190 nan 0.000 0.455 5247 E N 1.048 121.244 120.200 -0.007 0.000 2.106 5247 E HA -0.119 4.239 4.350 0.014 0.000 0.192 5247 E C 2.074 178.666 176.600 -0.014 0.000 0.984 5247 E CA 1.494 57.889 56.400 -0.009 0.000 0.806 5247 E CB -0.371 29.325 29.700 -0.007 0.000 0.750 5247 E HN 0.489 nan 8.360 nan 0.000 0.458 5248 A N 0.864 123.675 122.820 -0.015 0.000 1.898 5248 A HA -0.006 4.322 4.320 0.014 0.000 0.216 5248 A C 2.456 180.027 177.584 -0.023 0.000 1.181 5248 A CA 1.884 53.907 52.037 -0.023 0.000 0.620 5248 A CB -1.026 17.960 19.000 -0.023 0.000 0.819 5248 A HN 0.389 nan 8.150 nan 0.000 0.442 5249 A N -0.342 122.468 122.820 -0.017 0.000 1.908 5249 A HA -0.204 4.124 4.320 0.014 0.000 0.218 5249 A C 2.246 179.819 177.584 -0.019 0.000 1.181 5249 A CA 1.766 53.792 52.037 -0.019 0.000 0.627 5249 A CB -0.537 18.454 19.000 -0.015 0.000 0.818 5249 A HN 0.536 nan 8.150 nan 0.000 0.445 5250 R N -0.407 120.084 120.500 -0.015 0.000 2.105 5250 R HA -0.126 4.222 4.340 0.014 0.000 0.239 5250 R C 2.111 178.402 176.300 -0.016 0.000 1.135 5250 R CA 1.678 57.770 56.100 -0.014 0.000 0.967 5250 R CB -0.176 30.117 30.300 -0.011 0.000 0.861 5250 R HN 0.538 nan 8.270 nan 0.000 0.442 5251 R N -0.289 120.199 120.500 -0.020 0.000 2.307 5251 R HA 0.031 4.380 4.340 0.014 0.000 0.199 5251 R C 1.331 177.617 176.300 -0.023 0.000 1.000 5251 R CA 0.483 56.570 56.100 -0.022 0.000 1.023 5251 R CB 0.219 30.501 30.300 -0.030 0.000 0.908 5251 R HN 0.246 nan 8.270 nan 0.000 0.473 5252 L N 0.299 121.508 121.223 -0.024 0.000 2.808 5252 L HA 0.253 4.601 4.340 0.014 0.000 0.246 5252 L C 0.220 177.077 176.870 -0.022 0.000 1.153 5252 L CA -0.167 54.658 54.840 -0.024 0.000 0.956 5252 L CB 0.306 42.347 42.059 -0.028 0.000 1.270 5252 L HN 0.022 nan 8.230 nan 0.000 0.528 5253 L N 0.000 121.211 121.223 -0.020 0.000 2.949 5253 L HA 0.000 4.348 4.340 0.014 0.000 0.249 5253 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 5253 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502