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 2oec_1_B DATA FIRST_RESID 1003 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 XXXXXESHAV 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 1003 K HA 0.000 nan 4.320 nan 0.000 0.191 1003 K C 0.000 176.576 176.600 -0.040 0.000 0.988 1003 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 1003 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 1004 S N -0.673 114.996 115.700 -0.051 0.000 2.537 1004 S HA 0.385 4.860 4.470 0.009 0.000 0.271 1004 S C -1.009 173.571 174.600 -0.034 0.000 1.148 1004 S CA -0.746 57.421 58.200 -0.054 0.000 0.868 1004 S CB 1.679 64.814 63.200 -0.109 0.000 1.115 1004 S HN 0.542 nan 8.310 nan 0.000 0.461 1005 D N 0.681 121.071 120.400 -0.017 0.000 2.379 1005 D HA 0.206 4.851 4.640 0.009 0.000 0.208 1005 D C 0.816 177.126 176.300 0.016 0.000 1.065 1005 D CA 0.786 54.787 54.000 0.001 0.000 0.848 1005 D CB 0.984 41.788 40.800 0.007 0.000 0.949 1005 D HN 0.616 nan 8.370 nan 0.000 0.509 1006 V N -2.326 117.592 119.914 0.008 0.000 3.001 1006 V HA 0.403 4.529 4.120 0.009 0.000 0.314 1006 V C 0.862 176.976 176.094 0.034 0.000 1.099 1006 V CA -1.002 61.324 62.300 0.044 0.000 0.989 1006 V CB 1.778 33.623 31.823 0.038 0.000 1.040 1006 V HN -0.165 nan 8.190 nan 0.000 0.434 1007 F N 0.932 120.844 119.950 -0.064 0.000 2.163 1007 F HA 0.061 4.594 4.527 0.010 0.000 0.297 1007 F C 1.986 177.604 175.800 -0.303 0.000 1.094 1007 F CA 2.404 60.293 58.000 -0.185 0.000 1.290 1007 F CB 0.065 38.940 39.000 -0.207 0.000 1.017 1007 F HN 0.818 nan 8.300 nan 0.000 0.483 1008 H N -1.239 117.838 119.070 0.012 0.000 2.460 1008 H HA 0.220 4.782 4.556 0.010 0.000 0.297 1008 H C 2.074 177.349 175.328 -0.088 0.000 1.023 1008 H CA 0.958 56.983 56.048 -0.038 0.000 1.321 1008 H CB -0.261 29.526 29.762 0.042 0.000 1.455 1008 H HN 0.118 nan 8.280 nan 0.000 0.539 1009 L N -0.156 121.050 121.223 -0.028 0.000 2.201 1009 L HA 0.062 4.408 4.340 0.009 0.000 0.212 1009 L C 1.180 178.082 176.870 0.054 0.000 1.105 1009 L CA 0.841 55.685 54.840 0.007 0.000 0.775 1009 L CB -0.459 41.570 42.059 -0.050 0.000 0.913 1009 L HN 0.566 nan 8.230 nan 0.000 0.440 1010 G N 1.153 109.868 108.800 -0.141 0.000 2.246 1010 G HA2 -0.273 3.693 3.960 0.009 0.000 0.273 1010 G HA3 -0.273 3.693 3.960 0.009 0.000 0.273 1010 G C -0.147 174.745 174.900 -0.014 0.000 1.055 1010 G CA 0.049 45.015 45.100 -0.223 0.000 0.851 1010 G HN 0.239 nan 8.290 nan 0.000 0.500 1011 L N -0.504 120.713 121.223 -0.010 0.000 2.333 1011 L HA 0.723 5.068 4.340 0.009 0.000 0.269 1011 L C 0.528 177.396 176.870 -0.003 0.000 1.010 1011 L CA -0.925 53.922 54.840 0.011 0.000 0.818 1011 L CB 2.282 44.356 42.059 0.025 0.000 1.306 1011 L HN 0.135 nan 8.230 nan 0.000 0.430 1012 T N 0.161 114.714 114.554 -0.001 0.000 2.925 1012 T HA 0.170 4.526 4.350 0.009 0.000 0.285 1012 T C 0.812 175.512 174.700 0.001 0.000 1.021 1012 T CA -0.601 61.497 62.100 -0.003 0.000 1.042 1012 T CB 2.135 70.998 68.868 -0.007 0.000 1.037 1012 T HN 0.550 nan 8.240 nan 0.000 0.481 1013 K N 1.582 121.984 120.400 0.002 0.000 2.103 1013 K HA -0.173 4.153 4.320 0.009 0.000 0.207 1013 K C 1.920 178.521 176.600 0.000 0.000 1.048 1013 K CA 1.500 57.789 56.287 0.004 0.000 0.930 1013 K CB -0.066 32.437 32.500 0.005 0.000 0.716 1013 K HN 0.402 nan 8.250 nan 0.000 0.444 1014 N N 1.347 120.046 118.700 -0.002 0.000 2.149 1014 N HA -0.162 4.584 4.740 0.009 0.000 0.188 1014 N C 1.045 176.552 175.510 -0.006 0.000 1.019 1014 N CA 1.631 54.679 53.050 -0.004 0.000 0.857 1014 N CB -0.139 38.344 38.487 -0.006 0.000 0.997 1014 N HN 0.190 nan 8.380 nan 0.000 0.426 1015 D N -0.437 119.959 120.400 -0.006 0.000 2.221 1015 D HA -0.109 4.536 4.640 0.009 0.000 0.204 1015 D C 1.460 177.757 176.300 -0.005 0.000 0.982 1015 D CA 0.606 54.600 54.000 -0.009 0.000 0.857 1015 D CB -0.097 40.698 40.800 -0.008 0.000 0.934 1015 D HN 0.267 nan 8.370 nan 0.000 0.475 1016 L N 0.418 121.640 121.223 -0.001 0.000 2.492 1016 L HA 0.019 4.364 4.340 0.009 0.000 0.223 1016 L C 0.717 177.585 176.870 -0.002 0.000 1.132 1016 L CA 0.482 55.322 54.840 0.001 0.000 0.850 1016 L CB -0.275 41.783 42.059 -0.002 0.000 0.966 1016 L HN -0.078 nan 8.230 nan 0.000 0.454 1017 Q N 0.051 119.849 119.800 -0.003 0.000 2.435 1017 Q HA -0.279 4.067 4.340 0.009 0.000 0.286 1017 Q C 1.273 177.271 176.000 -0.004 0.000 1.229 1017 Q CA 0.978 56.779 55.803 -0.003 0.000 0.884 1017 Q CB -2.125 26.613 28.738 -0.001 0.000 1.245 1017 Q HN 0.672 nan 8.270 nan 0.000 0.488 1018 G N -2.129 106.667 108.800 -0.007 0.000 2.175 1018 G HA2 -0.257 3.708 3.960 0.009 0.000 0.244 1018 G HA3 -0.257 3.708 3.960 0.009 0.000 0.244 1018 G C 0.383 175.273 174.900 -0.017 0.000 0.982 1018 G CA 0.334 45.428 45.100 -0.010 0.000 0.641 1018 G HN 1.263 nan 8.290 nan 0.000 0.527 1019 A N -0.331 122.478 122.820 -0.019 0.000 2.587 1019 A HA 0.493 4.819 4.320 0.009 0.000 0.233 1019 A C 1.031 178.584 177.584 -0.053 0.000 1.049 1019 A CA 1.675 53.692 52.037 -0.032 0.000 0.754 1019 A CB 0.144 19.126 19.000 -0.029 0.000 0.977 1019 A HN 0.660 nan 8.150 nan 0.000 0.509 1020 Q N 0.136 119.893 119.800 -0.072 0.000 2.113 1020 Q HA 0.353 4.698 4.340 0.009 0.000 0.225 1020 Q C -0.752 175.153 176.000 -0.160 0.000 0.786 1020 Q CA -0.022 55.722 55.803 -0.098 0.000 0.989 1020 Q CB 0.782 29.483 28.738 -0.062 0.000 1.174 1020 Q HN 0.704 nan 8.270 nan 0.000 0.470 1021 L N 0.518 121.645 121.223 -0.159 0.000 2.408 1021 L HA 0.852 5.198 4.340 0.009 0.000 0.268 1021 L C -1.854 174.896 176.870 -0.200 0.000 0.986 1021 L CA -0.657 54.062 54.840 -0.202 0.000 0.820 1021 L CB 1.809 43.798 42.059 -0.117 0.000 1.303 1021 L HN -0.060 nan 8.230 nan 0.000 0.411 1022 A N 5.736 128.386 122.820 -0.284 0.000 2.356 1022 A HA 0.723 5.048 4.320 0.009 0.000 0.310 1022 A C -0.950 176.605 177.584 -0.047 0.000 1.075 1022 A CA -0.538 51.406 52.037 -0.155 0.000 0.746 1022 A CB 1.005 19.896 19.000 -0.181 0.000 1.221 1022 A HN 0.663 nan 8.150 nan 0.000 0.443 1023 I N 2.714 123.290 120.570 0.009 0.000 2.342 1023 I HA 0.375 4.551 4.170 0.009 0.000 0.291 1023 I C -0.255 175.911 176.117 0.081 0.000 1.010 1023 I CA -0.670 60.654 61.300 0.041 0.000 1.308 1023 I CB 1.702 39.715 38.000 0.021 0.000 1.400 1023 I HN 0.452 nan 8.210 nan 0.000 0.488 1024 V N 5.025 125.003 119.914 0.106 0.000 2.289 1024 V HA 0.480 4.605 4.120 0.009 0.000 0.272 1024 V C -2.686 173.462 176.094 0.090 0.000 1.026 1024 V CA -2.153 60.223 62.300 0.127 0.000 0.807 1024 V CB 0.373 32.306 31.823 0.183 0.000 1.044 1024 V HN 0.450 nan 8.190 nan 0.000 0.443 1025 P HA 0.360 nan 4.420 nan 0.000 0.274 1025 P C 1.085 178.416 177.300 0.053 0.000 1.256 1025 P CA 0.276 63.404 63.100 0.048 0.000 0.795 1025 P CB 1.245 32.962 31.700 0.030 0.000 1.038 1026 G N -0.717 108.102 108.800 0.031 0.000 2.441 1026 G HA2 -0.058 3.908 3.960 0.009 0.000 0.212 1026 G HA3 -0.058 3.908 3.960 0.009 0.000 0.212 1026 G C 0.137 175.039 174.900 0.003 0.000 1.164 1026 G CA 0.407 45.519 45.100 0.020 0.000 0.811 1026 G HN 0.486 nan 8.290 nan 0.000 0.535 1027 D N 0.861 121.260 120.400 -0.002 0.000 2.325 1027 D HA 0.212 4.857 4.640 0.009 0.000 0.251 1027 D C -1.030 175.270 176.300 0.001 0.000 1.196 1027 D CA -2.339 51.653 54.000 -0.014 0.000 0.866 1027 D CB 2.097 42.885 40.800 -0.020 0.000 1.101 1027 D HN 0.019 nan 8.370 nan 0.000 0.476 1028 P HA -0.154 nan 4.420 nan 0.000 0.218 1028 P C 0.693 178.013 177.300 0.033 0.000 1.148 1028 P CA 1.036 64.155 63.100 0.032 0.000 0.822 1028 P CB 0.442 32.151 31.700 0.015 0.000 0.784 1029 E N -0.548 119.656 120.200 0.006 0.000 2.338 1029 E HA -0.079 4.276 4.350 0.009 0.000 0.197 1029 E C 2.126 178.707 176.600 -0.032 0.000 1.007 1029 E CA 0.470 56.868 56.400 -0.004 0.000 0.849 1029 E CB -0.209 29.484 29.700 -0.012 0.000 0.774 1029 E HN 0.216 nan 8.360 nan 0.000 0.506 1030 R N 0.039 120.519 120.500 -0.033 0.000 2.276 1030 R HA 0.045 4.390 4.340 0.009 0.000 0.196 1030 R C 1.966 178.209 176.300 -0.095 0.000 0.961 1030 R CA 0.181 56.246 56.100 -0.058 0.000 1.024 1030 R CB 0.242 30.520 30.300 -0.037 0.000 0.940 1030 R HN 0.095 nan 8.270 nan 0.000 0.480 1031 V N 1.355 121.221 119.914 -0.080 0.000 2.261 1031 V HA -0.274 3.852 4.120 0.009 0.000 0.246 1031 V C 2.411 178.256 176.094 -0.414 0.000 1.047 1031 V CA 2.055 64.284 62.300 -0.119 0.000 1.015 1031 V CB -0.454 31.403 31.823 0.056 0.000 0.642 1031 V HN 0.383 nan 8.190 nan 0.000 0.446 1032 E N 0.405 120.237 120.200 -0.614 0.000 2.085 1032 E HA -0.288 4.068 4.350 0.009 0.000 0.194 1032 E C 2.222 178.428 176.600 -0.657 0.000 0.994 1032 E CA 1.678 57.417 56.400 -1.101 0.000 0.801 1032 E CB -0.064 29.220 29.700 -0.693 0.000 0.743 1032 E HN 0.644 nan 8.360 nan 0.000 0.453 1033 K N 0.177 120.360 120.400 -0.360 0.000 2.026 1033 K HA -0.139 4.186 4.320 0.009 0.000 0.208 1033 K C 2.296 178.769 176.600 -0.210 0.000 1.048 1033 K CA 1.638 57.784 56.287 -0.235 0.000 0.929 1033 K CB -0.235 32.176 32.500 -0.149 0.000 0.713 1033 K HN 0.243 nan 8.250 nan 0.000 0.439 1034 I N 1.418 121.870 120.570 -0.195 0.000 2.202 1034 I HA -0.246 3.929 4.170 0.009 0.000 0.242 1034 I C 2.600 178.627 176.117 -0.149 0.000 1.091 1034 I CA 1.105 62.323 61.300 -0.137 0.000 1.368 1034 I CB -0.450 37.494 38.000 -0.095 0.000 1.058 1034 I HN 0.149 nan 8.210 nan 0.000 0.410 1035 A N 0.734 123.418 122.820 -0.227 0.000 2.019 1035 A HA -0.079 4.247 4.320 0.009 0.000 0.219 1035 A C 2.321 179.812 177.584 -0.155 0.000 1.164 1035 A CA 1.623 53.556 52.037 -0.173 0.000 0.644 1035 A CB -0.677 18.189 19.000 -0.224 0.000 0.805 1035 A HN 0.435 nan 8.150 nan 0.000 0.449 1036 A N -0.909 121.774 122.820 -0.228 0.000 2.252 1036 A HA 0.381 4.707 4.320 0.009 0.000 0.207 1036 A C 1.455 178.982 177.584 -0.094 0.000 1.194 1036 A CA 0.336 52.279 52.037 -0.157 0.000 0.809 1036 A CB -0.451 18.434 19.000 -0.192 0.000 0.814 1036 A HN 0.448 nan 8.150 nan 0.000 0.482 1037 L N -1.136 120.036 121.223 -0.085 0.000 2.667 1037 L HA 0.324 4.670 4.340 0.009 0.000 0.232 1037 L C 0.420 177.267 176.870 -0.038 0.000 1.138 1037 L CA 0.020 54.825 54.840 -0.059 0.000 0.921 1037 L CB -0.159 41.863 42.059 -0.061 0.000 1.180 1037 L HN 0.409 nan 8.230 nan 0.000 0.487 1038 M N -1.687 117.895 119.600 -0.030 0.000 2.745 1038 M HA 0.369 4.854 4.480 0.009 0.000 0.290 1038 M C -1.124 175.179 176.300 0.005 0.000 1.262 1038 M CA -0.938 54.356 55.300 -0.010 0.000 0.795 1038 M CB 1.817 34.415 32.600 -0.003 0.000 1.758 1038 M HN -0.208 nan 8.290 nan 0.000 0.461 1039 D N 1.323 121.731 120.400 0.012 0.000 2.341 1039 D HA 0.179 4.824 4.640 0.009 0.000 0.245 1039 D C -0.399 175.924 176.300 0.038 0.000 1.106 1039 D CA 0.164 54.176 54.000 0.020 0.000 0.905 1039 D CB 0.611 41.419 40.800 0.014 0.000 1.202 1039 D HN 0.442 nan 8.370 nan 0.000 0.426 1040 K N -0.630 119.796 120.400 0.043 0.000 3.156 1040 K HA -0.161 4.165 4.320 0.009 0.000 0.266 1040 K C -2.402 174.256 176.600 0.097 0.000 0.966 1040 K CA 0.038 56.359 56.287 0.058 0.000 0.719 1040 K CB -1.448 31.076 32.500 0.041 0.000 1.333 1040 K HN 0.323 nan 8.250 nan 0.000 0.468 1041 P HA 0.113 nan 4.420 nan 0.000 0.271 1041 P C -0.569 176.952 177.300 0.369 0.000 1.226 1041 P CA -0.292 62.967 63.100 0.265 0.000 0.765 1041 P CB 1.388 33.215 31.700 0.211 0.000 0.835 1042 V N 4.016 124.113 119.914 0.305 0.000 2.638 1042 V HA 0.369 4.494 4.120 0.009 0.000 0.306 1042 V C -0.261 175.561 176.094 -0.454 0.000 1.052 1042 V CA -1.212 61.080 62.300 -0.014 0.000 0.885 1042 V CB 1.800 33.594 31.823 -0.047 0.000 0.999 1042 V HN 0.458 nan 8.190 nan 0.000 0.424 1043 K N 5.631 125.278 120.400 -1.255 0.000 2.350 1043 K HA 0.332 4.657 4.320 0.009 0.000 0.279 1043 K C -0.041 176.137 176.600 -0.704 0.000 1.027 1043 K CA -0.076 55.194 56.287 -1.695 0.000 0.969 1043 K CB 1.013 32.585 32.500 -1.547 0.000 0.954 1043 K HN 0.769 nan 8.250 nan 0.000 0.474 1044 L N 2.447 123.364 121.223 -0.509 0.000 2.379 1044 L HA 0.375 4.720 4.340 0.009 0.000 0.190 1044 L C 0.630 177.405 176.870 -0.157 0.000 1.111 1044 L CA 0.226 54.931 54.840 -0.224 0.000 0.820 1044 L CB 0.059 42.059 42.059 -0.098 0.000 1.046 1044 L HN 0.828 nan 8.230 nan 0.000 0.485 1045 A N -1.170 121.578 122.820 -0.119 0.000 2.599 1045 A HA 0.663 4.989 4.320 0.009 0.000 0.290 1045 A C -1.171 176.372 177.584 -0.067 0.000 1.101 1045 A CA -0.286 51.717 52.037 -0.057 0.000 0.674 1045 A CB 1.819 20.888 19.000 0.116 0.000 1.277 1045 A HN -0.110 nan 8.150 nan 0.000 0.419 1046 S N 0.377 115.945 115.700 -0.221 0.000 2.609 1046 S HA 0.559 5.034 4.470 0.009 0.000 0.250 1046 S C -1.779 172.572 174.600 -0.415 0.000 1.112 1046 S CA -0.455 57.641 58.200 -0.173 0.000 1.102 1046 S CB 0.094 63.223 63.200 -0.119 0.000 1.124 1046 S HN 0.675 nan 8.310 nan 0.000 0.460 1047 H N 3.410 122.552 119.070 0.121 0.000 2.667 1047 H HA 0.529 5.091 4.556 0.009 0.000 0.353 1047 H C 0.633 176.052 175.328 0.152 0.000 1.072 1047 H CA -0.543 55.580 56.048 0.124 0.000 1.214 1047 H CB 1.537 31.379 29.762 0.132 0.000 1.600 1047 H HN 0.709 nan 8.280 nan 0.000 0.527 1048 R N 0.633 121.232 120.500 0.165 0.000 3.869 1048 R HA -0.236 4.109 4.340 0.009 0.000 0.424 1048 R C 1.033 177.274 176.300 -0.099 0.000 0.241 1048 R CA 2.018 58.139 56.100 0.035 0.000 1.351 1048 R CB -0.788 29.550 30.300 0.065 0.000 0.979 1048 R HN 0.753 nan 8.270 nan 0.000 0.572 1049 E N 1.818 121.802 120.200 -0.361 0.000 2.444 1049 E HA 0.062 4.418 4.350 0.009 0.000 0.191 1049 E C -0.411 175.935 176.600 -0.423 0.000 1.041 1049 E CA 0.384 56.542 56.400 -0.402 0.000 0.883 1049 E CB 0.272 29.698 29.700 -0.458 0.000 1.024 1049 E HN 0.297 nan 8.360 nan 0.000 0.470 1050 F N 1.586 121.590 119.950 0.090 0.000 2.308 1050 F HA 0.327 4.859 4.527 0.008 0.000 0.370 1050 F C 0.140 176.003 175.800 0.105 0.000 1.100 1050 F CA -0.607 57.456 58.000 0.105 0.000 1.108 1050 F CB 1.588 40.667 39.000 0.132 0.000 1.293 1050 F HN -0.321 nan 8.300 nan 0.000 0.478 1051 T N 2.156 116.854 114.554 0.240 0.000 2.771 1051 T HA 0.519 4.874 4.350 0.009 0.000 0.281 1051 T C -0.264 174.592 174.700 0.260 0.000 0.982 1051 T CA -0.740 61.485 62.100 0.209 0.000 0.978 1051 T CB 1.010 69.991 68.868 0.188 0.000 0.930 1051 T HN 0.524 nan 8.240 nan 0.000 0.447 1052 S N 2.506 118.340 115.700 0.223 0.000 2.500 1052 S HA 0.772 5.247 4.470 0.009 0.000 0.301 1052 S C -1.478 173.236 174.600 0.190 0.000 1.092 1052 S CA -0.968 57.366 58.200 0.222 0.000 1.030 1052 S CB 1.165 64.454 63.200 0.149 0.000 1.031 1052 S HN 0.658 nan 8.310 nan 0.000 0.483 1053 W N 1.276 122.598 121.300 0.035 0.000 2.882 1053 W HA 0.686 5.351 4.660 0.009 0.000 0.345 1053 W C 0.149 176.677 176.519 0.015 0.000 1.125 1053 W CA -0.826 56.531 57.345 0.021 0.000 1.167 1053 W CB 1.891 31.360 29.460 0.015 0.000 1.431 1053 W HN 0.859 nan 8.180 nan 0.000 0.543 1054 R N 1.596 122.229 120.500 0.222 0.000 2.562 1054 R HA 0.882 5.228 4.340 0.009 0.000 0.298 1054 R C -0.741 175.662 176.300 0.171 0.000 0.961 1054 R CA -0.311 55.875 56.100 0.144 0.000 0.881 1054 R CB 1.423 31.761 30.300 0.063 0.000 1.159 1054 R HN 0.596 nan 8.270 nan 0.000 0.450 1055 A N 2.564 125.454 122.820 0.117 0.000 2.486 1055 A HA 0.558 4.884 4.320 0.009 0.000 0.277 1055 A C -1.354 176.260 177.584 0.050 0.000 1.282 1055 A CA -0.698 51.394 52.037 0.091 0.000 0.784 1055 A CB 1.655 20.700 19.000 0.074 0.000 1.350 1055 A HN 0.744 nan 8.150 nan 0.000 0.454 1056 E N -0.437 119.784 120.200 0.035 0.000 2.256 1056 E HA 0.540 4.896 4.350 0.009 0.000 0.268 1056 E C -2.298 174.308 176.600 0.011 0.000 0.877 1056 E CA -0.563 55.849 56.400 0.020 0.000 0.757 1056 E CB 1.896 31.608 29.700 0.019 0.000 1.183 1056 E HN 0.386 nan 8.360 nan 0.000 0.418 1057 L N 4.443 125.668 121.223 0.004 0.000 2.404 1057 L HA 0.307 4.652 4.340 0.009 0.000 0.272 1057 L C -0.880 175.988 176.870 -0.003 0.000 0.980 1057 L CA -0.019 54.820 54.840 -0.002 0.000 0.836 1057 L CB 1.295 43.350 42.059 -0.006 0.000 1.238 1057 L HN 0.621 nan 8.230 nan 0.000 0.408 1058 D N 4.172 124.570 120.400 -0.003 0.000 2.811 1058 D HA -0.212 4.434 4.640 0.009 0.000 0.231 1058 D C 1.078 177.377 176.300 -0.002 0.000 1.157 1058 D CA 1.444 55.442 54.000 -0.003 0.000 0.716 1058 D CB -0.963 39.834 40.800 -0.005 0.000 1.077 1058 D HN 1.170 nan 8.370 nan 0.000 0.428 1059 G N -1.090 107.710 108.800 -0.000 0.000 2.143 1059 G HA2 -0.352 3.613 3.960 0.009 0.000 0.249 1059 G HA3 -0.352 3.613 3.960 0.009 0.000 0.249 1059 G C 0.212 175.111 174.900 -0.000 0.000 0.981 1059 G CA 0.704 45.805 45.100 0.001 0.000 0.665 1059 G HN 0.403 nan 8.290 nan 0.000 0.528 1060 K N 0.338 120.737 120.400 -0.002 0.000 2.207 1060 K HA 0.791 5.117 4.320 0.009 0.000 0.255 1060 K C 0.450 177.049 176.600 -0.002 0.000 0.941 1060 K CA 0.253 56.537 56.287 -0.004 0.000 0.825 1060 K CB 1.767 34.261 32.500 -0.009 0.000 1.119 1060 K HN 0.665 nan 8.250 nan 0.000 0.430 1061 A N 2.095 124.913 122.820 -0.003 0.000 2.450 1061 A HA 0.455 4.781 4.320 0.009 0.000 0.255 1061 A C -0.544 177.036 177.584 -0.006 0.000 1.096 1061 A CA -0.214 51.823 52.037 0.001 0.000 0.778 1061 A CB 0.158 19.158 19.000 -0.001 0.000 1.031 1061 A HN 0.401 nan 8.150 nan 0.000 0.494 1062 V N 3.995 123.912 119.914 0.005 0.000 2.789 1062 V HA 0.395 4.521 4.120 0.009 0.000 0.311 1062 V C -0.505 175.601 176.094 0.019 0.000 1.073 1062 V CA -0.686 61.612 62.300 -0.003 0.000 0.921 1062 V CB 1.909 33.730 31.823 -0.002 0.000 1.009 1062 V HN 0.750 nan 8.190 nan 0.000 0.426 1063 I N 3.616 124.189 120.570 0.006 0.000 2.412 1063 I HA 0.504 4.680 4.170 0.009 0.000 0.296 1063 I C -0.317 175.835 176.117 0.060 0.000 0.987 1063 I CA -0.555 60.770 61.300 0.041 0.000 1.180 1063 I CB 1.922 39.933 38.000 0.018 0.000 1.340 1063 I HN 0.266 nan 8.210 nan 0.000 0.455 1064 V N 5.542 125.525 119.914 0.115 0.000 2.409 1064 V HA 0.396 4.521 4.120 0.009 0.000 0.291 1064 V C -0.413 175.779 176.094 0.164 0.000 1.020 1064 V CA -0.458 61.911 62.300 0.115 0.000 0.848 1064 V CB 1.966 33.841 31.823 0.086 0.000 0.990 1064 V HN 0.886 nan 8.190 nan 0.000 0.430 1065 C N 5.163 124.555 119.300 0.153 0.000 2.481 1065 C HA 0.700 5.165 4.460 0.009 0.000 0.324 1065 C C 0.572 175.678 174.990 0.193 0.000 1.170 1065 C CA -0.456 58.676 59.018 0.190 0.000 1.361 1065 C CB 1.146 28.997 27.740 0.186 0.000 1.977 1065 C HN 1.026 nan 8.230 nan 0.000 0.459 1066 S N 3.234 119.057 115.700 0.205 0.000 2.592 1066 S HA 0.405 4.880 4.470 0.009 0.000 0.271 1066 S C 0.893 175.644 174.600 0.252 0.000 1.326 1066 S CA 0.389 58.689 58.200 0.167 0.000 1.024 1066 S CB 1.329 64.592 63.200 0.104 0.000 0.921 1066 S HN 1.013 nan 8.310 nan 0.000 0.527 1067 T N -1.871 112.787 114.554 0.173 0.000 2.969 1067 T HA 0.545 4.901 4.350 0.009 0.000 0.250 1067 T C 1.143 175.883 174.700 0.067 0.000 1.021 1067 T CA 0.342 62.580 62.100 0.230 0.000 1.003 1067 T CB -0.764 68.195 68.868 0.152 0.000 1.040 1067 T HN 1.982 nan 8.240 nan 0.000 0.492 1068 G N 1.432 110.207 108.800 -0.043 0.000 2.757 1068 G HA2 -0.078 3.888 3.960 0.009 0.000 0.638 1068 G HA3 -0.078 3.888 3.960 0.009 0.000 0.638 1068 G C -0.710 174.164 174.900 -0.043 0.000 1.344 1068 G CA -0.582 44.453 45.100 -0.109 0.000 0.855 1068 G HN 0.616 nan 8.290 nan 0.000 0.537 1069 I N 2.104 122.643 120.570 -0.052 0.000 2.371 1069 I HA 0.530 4.706 4.170 0.009 0.000 0.290 1069 I C 1.062 177.172 176.117 -0.013 0.000 1.028 1069 I CA 1.101 62.385 61.300 -0.027 0.000 1.345 1069 I CB 0.710 38.687 38.000 -0.040 0.000 1.407 1069 I HN 1.982 nan 8.210 nan 0.000 0.501 1070 G N 3.850 112.652 108.800 0.003 0.000 2.617 1070 G HA2 -0.056 3.910 3.960 0.009 0.000 0.686 1070 G HA3 -0.056 3.910 3.960 0.009 0.000 0.686 1070 G C 0.524 175.432 174.900 0.013 0.000 1.214 1070 G CA -0.515 44.590 45.100 0.008 0.000 0.796 1070 G HN 0.918 nan 8.290 nan 0.000 0.654 1071 G N 0.983 109.790 108.800 0.011 0.000 2.513 1071 G HA2 -0.046 3.920 3.960 0.009 0.000 0.219 1071 G HA3 -0.046 3.920 3.960 0.009 0.000 0.219 1071 G C 0.162 175.071 174.900 0.015 0.000 1.160 1071 G CA 2.275 47.383 45.100 0.012 0.000 0.767 1071 G HN 0.700 nan 8.290 nan 0.000 0.571 1072 P HA -0.132 nan 4.420 nan 0.000 0.214 1072 P C 2.492 179.813 177.300 0.035 0.000 1.163 1072 P CA 2.522 65.616 63.100 -0.011 0.000 0.889 1072 P CB -0.276 31.408 31.700 -0.026 0.000 0.790 1073 S N -2.220 113.521 115.700 0.069 0.000 2.406 1073 S HA -0.100 4.375 4.470 0.009 0.000 0.228 1073 S C 1.924 176.671 174.600 0.245 0.000 1.020 1073 S CA 1.664 59.980 58.200 0.194 0.000 0.965 1073 S CB -1.917 61.343 63.200 0.101 0.000 0.798 1073 S HN 0.078 nan 8.310 nan 0.000 0.488 1074 T N 3.067 117.697 114.554 0.126 0.000 2.720 1074 T HA -0.122 4.234 4.350 0.009 0.000 0.268 1074 T C 2.316 177.024 174.700 0.013 0.000 1.037 1074 T CA 1.911 64.061 62.100 0.082 0.000 1.144 1074 T CB -0.734 68.150 68.868 0.027 0.000 0.864 1074 T HN 0.802 nan 8.240 nan 0.000 0.444 1075 S N 1.111 116.821 115.700 0.017 0.000 2.402 1075 S HA 0.015 4.491 4.470 0.009 0.000 0.229 1075 S C 2.084 176.680 174.600 -0.008 0.000 1.021 1075 S CA 0.580 58.789 58.200 0.016 0.000 0.974 1075 S CB -0.697 62.602 63.200 0.165 0.000 0.800 1075 S HN 0.494 nan 8.310 nan 0.000 0.484 1076 I N 2.150 122.703 120.570 -0.029 0.000 2.202 1076 I HA -0.122 4.053 4.170 0.009 0.000 0.242 1076 I C 3.131 179.117 176.117 -0.218 0.000 1.091 1076 I CA 1.161 62.375 61.300 -0.143 0.000 1.368 1076 I CB -0.741 37.102 38.000 -0.263 0.000 1.058 1076 I HN 0.434 nan 8.210 nan 0.000 0.410 1077 A N 0.449 123.133 122.820 -0.225 0.000 1.908 1077 A HA -0.160 4.166 4.320 0.009 0.000 0.218 1077 A C 2.413 179.953 177.584 -0.074 0.000 1.181 1077 A CA 1.844 53.752 52.037 -0.216 0.000 0.627 1077 A CB -0.953 18.050 19.000 0.005 0.000 0.818 1077 A HN 0.253 nan 8.150 nan 0.000 0.445 1078 V N 0.089 119.922 119.914 -0.135 0.000 2.307 1078 V HA -0.233 3.892 4.120 0.009 0.000 0.245 1078 V C 2.620 178.613 176.094 -0.169 0.000 1.045 1078 V CA 2.402 64.505 62.300 -0.330 0.000 1.024 1078 V CB -0.773 30.651 31.823 -0.665 0.000 0.651 1078 V HN 0.760 nan 8.190 nan 0.000 0.449 1079 E N 1.048 121.180 120.200 -0.112 0.000 2.070 1079 E HA -0.267 4.088 4.350 0.009 0.000 0.197 1079 E C 2.063 178.677 176.600 0.025 0.000 1.004 1079 E CA 2.148 58.535 56.400 -0.022 0.000 0.805 1079 E CB -0.346 29.368 29.700 0.024 0.000 0.744 1079 E HN 0.679 nan 8.360 nan 0.000 0.451 1080 E N -0.271 119.933 120.200 0.006 0.000 2.152 1080 E HA -0.094 4.262 4.350 0.009 0.000 0.192 1080 E C 2.244 178.878 176.600 0.056 0.000 0.983 1080 E CA 0.873 57.288 56.400 0.024 0.000 0.818 1080 E CB -0.096 29.597 29.700 -0.011 0.000 0.758 1080 E HN 0.322 nan 8.360 nan 0.000 0.467 1081 L N 0.439 121.725 121.223 0.104 0.000 2.109 1081 L HA -0.109 4.237 4.340 0.009 0.000 0.207 1081 L C 2.521 179.510 176.870 0.199 0.000 1.086 1081 L CA 0.793 55.736 54.840 0.171 0.000 0.760 1081 L CB -0.319 41.926 42.059 0.311 0.000 0.910 1081 L HN 0.132 nan 8.230 nan 0.000 0.437 1082 A N -0.562 122.419 122.820 0.268 0.000 1.930 1082 A HA -0.219 4.106 4.320 0.009 0.000 0.217 1082 A C 2.191 179.841 177.584 0.110 0.000 1.175 1082 A CA 1.224 53.397 52.037 0.225 0.000 0.627 1082 A CB -0.369 18.751 19.000 0.200 0.000 0.815 1082 A HN 0.450 nan 8.150 nan 0.000 0.443 1083 Q N -1.151 118.699 119.800 0.084 0.000 2.170 1083 Q HA -0.099 4.246 4.340 0.009 0.000 0.203 1083 Q C 0.935 176.961 176.000 0.045 0.000 0.976 1083 Q CA 0.925 56.761 55.803 0.056 0.000 0.858 1083 Q CB -0.153 28.614 28.738 0.049 0.000 0.907 1083 Q HN 0.472 nan 8.270 nan 0.000 0.433 1084 L N -1.253 119.998 121.223 0.047 0.000 2.611 1084 L HA 0.182 4.527 4.340 0.009 0.000 0.229 1084 L C 1.175 178.056 176.870 0.018 0.000 1.137 1084 L CA 1.187 56.044 54.840 0.029 0.000 0.901 1084 L CB 0.281 42.356 42.059 0.026 0.000 1.098 1084 L HN 0.327 nan 8.230 nan 0.000 0.456 1085 G N -1.202 107.612 108.800 0.024 0.000 2.184 1085 G HA2 -0.191 3.775 3.960 0.009 0.000 0.206 1085 G HA3 -0.191 3.775 3.960 0.009 0.000 0.206 1085 G C 0.378 175.264 174.900 -0.023 0.000 0.995 1085 G CA -0.418 44.686 45.100 0.006 0.000 0.651 1085 G HN 0.083 nan 8.290 nan 0.000 0.511 1086 I N 1.308 121.852 120.570 -0.042 0.000 2.598 1086 I HA 0.262 4.437 4.170 0.009 0.000 0.284 1086 I C 1.313 177.337 176.117 -0.154 0.000 1.140 1086 I CA 0.319 61.503 61.300 -0.193 0.000 1.420 1086 I CB 0.909 38.681 38.000 -0.380 0.000 1.387 1086 I HN 0.092 nan 8.210 nan 0.000 0.553 1087 R N 3.180 123.569 120.500 -0.186 0.000 2.446 1087 R HA 0.205 4.550 4.340 0.009 0.000 0.254 1087 R C -0.178 176.094 176.300 -0.047 0.000 0.918 1087 R CA 0.188 56.267 56.100 -0.036 0.000 1.069 1087 R CB 0.557 30.854 30.300 -0.006 0.000 1.194 1087 R HN 0.520 nan 8.270 nan 0.000 0.534 1088 T N 1.197 115.585 114.554 -0.275 0.000 2.879 1088 T HA 0.560 4.915 4.350 0.009 0.000 0.290 1088 T C -1.128 173.342 174.700 -0.383 0.000 0.993 1088 T CA -0.317 61.687 62.100 -0.159 0.000 0.975 1088 T CB 1.240 70.053 68.868 -0.091 0.000 0.981 1088 T HN -0.167 nan 8.240 nan 0.000 0.439 1089 F N 2.777 122.725 119.950 -0.004 0.000 2.477 1089 F HA 0.577 5.111 4.527 0.011 0.000 0.335 1089 F C -0.247 175.551 175.800 -0.002 0.000 1.130 1089 F CA -1.068 56.930 58.000 -0.003 0.000 0.948 1089 F CB 1.281 40.275 39.000 -0.010 0.000 1.154 1089 F HN 0.220 nan 8.300 nan 0.000 0.439 1090 L N 4.167 125.469 121.223 0.131 0.000 2.298 1090 L HA 0.546 4.891 4.340 0.009 0.000 0.284 1090 L C -0.036 176.887 176.870 0.088 0.000 1.013 1090 L CA -0.738 54.153 54.840 0.084 0.000 0.824 1090 L CB 1.785 43.865 42.059 0.036 0.000 1.221 1090 L HN 0.590 nan 8.230 nan 0.000 0.418 1091 R N 3.218 123.763 120.500 0.076 0.000 2.357 1091 R HA 0.547 4.893 4.340 0.009 0.000 0.296 1091 R C -0.991 175.333 176.300 0.041 0.000 1.052 1091 R CA -0.560 55.577 56.100 0.062 0.000 0.988 1091 R CB 1.267 31.597 30.300 0.050 0.000 1.025 1091 R HN 0.539 nan 8.270 nan 0.000 0.469 1092 I N 3.713 124.305 120.570 0.037 0.000 2.406 1092 I HA 0.628 4.803 4.170 0.009 0.000 0.290 1092 I C -0.664 175.467 176.117 0.024 0.000 0.999 1092 I CA -0.114 61.201 61.300 0.025 0.000 1.124 1092 I CB 1.754 39.765 38.000 0.018 0.000 1.289 1092 I HN 0.756 nan 8.210 nan 0.000 0.441 1093 G N 4.075 112.889 108.800 0.022 0.000 2.866 1093 G HA2 0.698 4.663 3.960 0.009 0.000 0.289 1093 G HA3 0.698 4.663 3.960 0.009 0.000 0.289 1093 G C -1.096 173.817 174.900 0.023 0.000 1.396 1093 G CA -0.284 44.830 45.100 0.022 0.000 0.848 1093 G HN 0.664 nan 8.290 nan 0.000 0.515 1094 T N -2.831 111.739 114.554 0.026 0.000 2.940 1094 T HA 0.766 5.122 4.350 0.009 0.000 0.288 1094 T C -0.354 174.369 174.700 0.038 0.000 1.033 1094 T CA -0.618 61.501 62.100 0.030 0.000 1.033 1094 T CB 2.075 70.961 68.868 0.031 0.000 1.079 1094 T HN 0.981 nan 8.240 nan 0.000 0.496 1095 T N -0.433 114.143 114.554 0.037 0.000 2.885 1095 T HA 0.629 4.984 4.350 0.009 0.000 0.322 1095 T C -0.608 174.111 174.700 0.032 0.000 1.387 1095 T CA -0.401 61.722 62.100 0.038 0.000 1.041 1095 T CB 1.275 70.155 68.868 0.020 0.000 1.287 1095 T HN 1.182 nan 8.240 nan 0.000 0.491 1096 G N 1.764 110.587 108.800 0.038 0.000 2.335 1096 G HA2 0.648 4.614 3.960 0.009 0.000 0.314 1096 G HA3 0.648 4.614 3.960 0.009 0.000 0.314 1096 G C 0.103 175.005 174.900 0.003 0.000 1.129 1096 G CA -0.141 44.976 45.100 0.027 0.000 0.912 1096 G HN 1.000 nan 8.290 nan 0.000 0.443 1097 A N 2.249 125.047 122.820 -0.035 0.000 2.351 1097 A HA 0.569 4.895 4.320 0.009 0.000 0.257 1097 A C 1.063 178.599 177.584 -0.080 0.000 1.087 1097 A CA -0.402 51.581 52.037 -0.091 0.000 0.798 1097 A CB 0.296 19.214 19.000 -0.137 0.000 1.033 1097 A HN 1.304 nan 8.150 nan 0.000 0.488 1098 I N -2.425 118.075 120.570 -0.117 0.000 4.147 1098 I HA 0.263 4.439 4.170 0.009 0.000 0.329 1098 I C -0.342 175.735 176.117 -0.067 0.000 1.424 1098 I CA -0.306 60.947 61.300 -0.078 0.000 1.127 1098 I CB 0.237 38.164 38.000 -0.121 0.000 1.128 1098 I HN 0.328 nan 8.210 nan 0.000 0.417 1099 Q N 2.025 121.751 119.800 -0.123 0.000 2.293 1099 Q HA 0.400 4.746 4.340 0.009 0.000 0.261 1099 Q C -1.978 173.947 176.000 -0.124 0.000 0.960 1099 Q CA -1.911 53.831 55.803 -0.101 0.000 0.882 1099 Q CB 2.028 30.653 28.738 -0.189 0.000 1.275 1099 Q HN -0.016 nan 8.270 nan 0.000 0.445 1100 P HA -0.184 nan 4.420 nan 0.000 0.218 1100 P C 0.918 178.224 177.300 0.009 0.000 1.148 1100 P CA 1.500 64.611 63.100 0.019 0.000 0.822 1100 P CB 0.102 31.841 31.700 0.066 0.000 0.784 1101 H N -1.599 117.440 119.070 -0.052 0.000 2.548 1101 H HA 0.135 4.696 4.556 0.009 0.000 0.268 1101 H C 0.587 175.873 175.328 -0.070 0.000 0.975 1101 H CA 0.084 56.109 56.048 -0.039 0.000 1.195 1101 H CB -0.787 28.963 29.762 -0.021 0.000 1.397 1101 H HN 0.142 nan 8.280 nan 0.000 0.572 1102 I N 2.989 123.212 120.570 -0.578 0.000 2.365 1102 I HA 0.091 4.267 4.170 0.009 0.000 0.291 1102 I C -0.201 175.810 176.117 -0.176 0.000 1.004 1102 I CA -0.513 60.495 61.300 -0.487 0.000 1.311 1102 I CB 0.916 38.500 38.000 -0.693 0.000 1.401 1102 I HN 0.049 nan 8.210 nan 0.000 0.491 1103 N N 4.889 123.559 118.700 -0.050 0.000 2.430 1103 N HA 0.326 5.072 4.740 0.009 0.000 0.298 1103 N C -0.557 174.948 175.510 -0.009 0.000 1.130 1103 N CA -0.588 52.453 53.050 -0.016 0.000 0.894 1103 N CB 2.302 40.797 38.487 0.014 0.000 1.209 1103 N HN 0.412 nan 8.380 nan 0.000 0.503 1104 V N -1.079 118.832 119.914 -0.006 0.000 2.673 1104 V HA 0.482 4.608 4.120 0.009 0.000 0.303 1104 V C 1.263 177.363 176.094 0.009 0.000 1.046 1104 V CA 0.667 62.968 62.300 0.002 0.000 1.126 1104 V CB 0.126 31.954 31.823 0.007 0.000 0.934 1104 V HN 0.985 nan 8.190 nan 0.000 0.487 1105 G N 2.848 111.656 108.800 0.013 0.000 2.213 1105 G HA2 -0.192 3.773 3.960 0.009 0.000 0.226 1105 G HA3 -0.192 3.773 3.960 0.009 0.000 0.226 1105 G C -0.062 174.831 174.900 -0.011 0.000 0.992 1105 G CA 0.153 45.261 45.100 0.012 0.000 0.632 1105 G HN 0.888 nan 8.290 nan 0.000 0.511 1106 D N 0.095 120.497 120.400 0.003 0.000 2.360 1106 D HA 0.507 5.153 4.640 0.009 0.000 0.242 1106 D C 0.509 176.820 176.300 0.020 0.000 1.184 1106 D CA 0.088 54.097 54.000 0.015 0.000 0.930 1106 D CB 1.709 42.577 40.800 0.113 0.000 1.161 1106 D HN 0.183 nan 8.370 nan 0.000 0.447 1107 V N 1.936 121.856 119.914 0.009 0.000 2.459 1107 V HA 0.363 4.489 4.120 0.009 0.000 0.295 1107 V C 0.019 176.143 176.094 0.050 0.000 1.029 1107 V CA -0.719 61.592 62.300 0.018 0.000 0.874 1107 V CB 1.378 33.197 31.823 -0.008 0.000 0.985 1107 V HN 0.262 nan 8.190 nan 0.000 0.438 1108 L N 5.223 126.474 121.223 0.047 0.000 2.333 1108 L HA 0.665 5.011 4.340 0.009 0.000 0.280 1108 L C -0.724 176.161 176.870 0.026 0.000 1.004 1108 L CA -0.815 54.056 54.840 0.052 0.000 0.820 1108 L CB 1.981 44.059 42.059 0.031 0.000 1.247 1108 L HN 0.335 nan 8.230 nan 0.000 0.416 1109 V N 1.446 121.374 119.914 0.024 0.000 2.435 1109 V HA 0.366 4.491 4.120 0.009 0.000 0.290 1109 V C 0.231 176.330 176.094 0.008 0.000 1.030 1109 V CA -0.465 61.840 62.300 0.008 0.000 0.881 1109 V CB 1.760 33.580 31.823 -0.006 0.000 0.983 1109 V HN 0.733 nan 8.190 nan 0.000 0.445 1110 T N 3.090 117.645 114.554 0.002 0.000 2.744 1110 T HA 0.245 4.601 4.350 0.009 0.000 0.291 1110 T C 1.280 175.981 174.700 0.003 0.000 0.957 1110 T CA 0.156 62.256 62.100 -0.001 0.000 1.002 1110 T CB 1.314 70.178 68.868 -0.006 0.000 0.919 1110 T HN 0.977 nan 8.240 nan 0.000 0.468 1111 T N 0.721 115.279 114.554 0.006 0.000 2.937 1111 T HA 0.484 4.840 4.350 0.009 0.000 0.260 1111 T C 0.745 175.455 174.700 0.017 0.000 1.051 1111 T CA 0.300 62.411 62.100 0.017 0.000 1.141 1111 T CB 0.154 69.038 68.868 0.026 0.000 0.879 1111 T HN 0.765 nan 8.240 nan 0.000 0.459 1112 A N -0.116 122.706 122.820 0.003 0.000 2.601 1112 A HA 0.687 5.012 4.320 0.009 0.000 0.291 1112 A C -1.073 176.497 177.584 -0.024 0.000 1.075 1112 A CA -0.828 51.208 52.037 -0.002 0.000 0.671 1112 A CB 1.250 20.248 19.000 -0.003 0.000 1.277 1112 A HN 0.203 nan 8.150 nan 0.000 0.417 1113 S N -0.472 115.213 115.700 -0.026 0.000 2.536 1113 S HA 0.601 5.077 4.470 0.009 0.000 0.298 1113 S C -0.492 174.060 174.600 -0.079 0.000 1.083 1113 S CA -0.518 57.648 58.200 -0.057 0.000 0.995 1113 S CB 1.726 64.904 63.200 -0.036 0.000 1.058 1113 S HN 0.904 nan 8.310 nan 0.000 0.488 1114 V N 3.275 123.093 119.914 -0.162 0.000 2.470 1114 V HA 0.185 4.310 4.120 0.009 0.000 0.276 1114 V C 0.539 176.559 176.094 -0.123 0.000 1.040 1114 V CA -0.033 62.138 62.300 -0.216 0.000 1.008 1114 V CB -0.014 31.493 31.823 -0.527 0.000 0.990 1114 V HN 0.694 nan 8.190 nan 0.000 0.477 1115 R N 5.478 125.955 120.500 -0.039 0.000 2.893 1115 R HA 0.294 4.640 4.340 0.009 0.000 0.243 1115 R C 0.042 176.380 176.300 0.062 0.000 1.481 1115 R CA -0.112 56.003 56.100 0.025 0.000 1.250 1115 R CB -0.036 30.301 30.300 0.063 0.000 1.213 1115 R HN 0.664 nan 8.270 nan 0.000 0.609 1116 L N 2.387 123.651 121.223 0.068 0.000 2.851 1116 L HA 0.116 4.461 4.340 0.009 0.000 0.237 1116 L C 0.276 177.234 176.870 0.147 0.000 1.257 1116 L CA -0.169 54.775 54.840 0.173 0.000 1.061 1116 L CB -0.803 41.393 42.059 0.228 0.000 1.372 1116 L HN 0.538 nan 8.230 nan 0.000 0.493 1117 D N -1.609 118.854 120.400 0.105 0.000 2.654 1117 D HA 0.324 4.969 4.640 0.009 0.000 0.255 1117 D C 0.674 177.026 176.300 0.086 0.000 1.101 1117 D CA -0.309 53.739 54.000 0.081 0.000 1.116 1117 D CB 1.830 42.662 40.800 0.054 0.000 1.348 1117 D HN -0.078 nan 8.370 nan 0.000 0.609 1118 G N -1.085 107.750 108.800 0.057 0.000 2.768 1118 G HA2 0.241 4.206 3.960 0.009 0.000 0.201 1118 G HA3 0.241 4.206 3.960 0.009 0.000 0.201 1118 G C 1.294 176.207 174.900 0.022 0.000 1.089 1118 G CA 0.634 45.770 45.100 0.060 0.000 0.787 1118 G HN 0.609 nan 8.290 nan 0.000 0.547 1119 A N 1.801 124.585 122.820 -0.060 0.000 1.972 1119 A HA -0.013 4.312 4.320 0.009 0.000 0.219 1119 A C 2.665 180.319 177.584 0.117 0.000 1.169 1119 A CA 2.435 54.389 52.037 -0.138 0.000 0.635 1119 A CB -0.696 18.271 19.000 -0.055 0.000 0.810 1119 A HN 0.738 nan 8.150 nan 0.000 0.446 1120 S N 0.141 115.942 115.700 0.168 0.000 2.400 1120 S HA -0.103 4.373 4.470 0.009 0.000 0.232 1120 S C 1.678 176.414 174.600 0.225 0.000 1.025 1120 S CA 1.460 59.803 58.200 0.237 0.000 0.993 1120 S CB -0.696 62.591 63.200 0.144 0.000 0.808 1120 S HN 0.457 nan 8.310 nan 0.000 0.478 1121 L N 0.369 121.705 121.223 0.188 0.000 2.465 1121 L HA 0.052 4.398 4.340 0.009 0.000 0.224 1121 L C 1.876 178.810 176.870 0.106 0.000 1.145 1121 L CA 0.804 55.733 54.840 0.149 0.000 0.834 1121 L CB -0.525 41.621 42.059 0.145 0.000 0.944 1121 L HN 0.337 nan 8.230 nan 0.000 0.451 1122 H N -1.956 117.017 119.070 -0.162 0.000 2.547 1122 H HA 0.057 4.618 4.556 0.008 0.000 0.266 1122 H C 1.041 175.985 175.328 -0.639 0.000 0.988 1122 H CA 0.677 56.481 56.048 -0.407 0.000 1.147 1122 H CB 0.134 29.573 29.762 -0.539 0.000 1.365 1122 H HN 0.220 nan 8.280 nan 0.000 0.589 1123 F N -1.235 118.723 119.950 0.014 0.000 2.699 1123 F HA 0.572 5.104 4.527 0.009 0.000 0.295 1123 F C 0.891 176.581 175.800 -0.183 0.000 1.052 1123 F CA 0.308 58.255 58.000 -0.089 0.000 1.239 1123 F CB 0.783 39.714 39.000 -0.115 0.000 1.018 1123 F HN 0.021 nan 8.300 nan 0.000 0.627 1124 A N 0.318 123.139 122.820 0.001 0.000 2.594 1124 A HA 0.650 4.976 4.320 0.009 0.000 0.295 1124 A C -2.807 174.787 177.584 0.018 0.000 1.071 1124 A CA -1.475 50.496 52.037 -0.110 0.000 0.685 1124 A CB 0.719 19.438 19.000 -0.470 0.000 1.285 1124 A HN -0.185 nan 8.150 nan 0.000 0.405 1125 P HA 0.097 nan 4.420 nan 0.000 0.270 1125 P C 0.825 178.201 177.300 0.127 0.000 1.223 1125 P CA -0.184 62.962 63.100 0.077 0.000 0.785 1125 P CB 0.452 32.197 31.700 0.076 0.000 0.923 1126 M N 1.753 121.415 119.600 0.103 0.000 2.195 1126 M HA -0.204 4.281 4.480 0.009 0.000 0.260 1126 M C 1.434 177.809 176.300 0.125 0.000 1.066 1126 M CA 1.962 57.329 55.300 0.111 0.000 1.089 1126 M CB -1.259 31.392 32.600 0.085 0.000 1.377 1126 M HN 0.296 nan 8.290 nan 0.000 0.411 1127 E N -0.883 119.389 120.200 0.120 0.000 2.265 1127 E HA -0.082 4.274 4.350 0.009 0.000 0.196 1127 E C 0.198 176.870 176.600 0.121 0.000 0.996 1127 E CA 0.552 57.012 56.400 0.101 0.000 0.832 1127 E CB -0.471 29.279 29.700 0.083 0.000 0.756 1127 E HN 0.491 nan 8.360 nan 0.000 0.491 1128 F N 2.237 122.207 119.950 0.033 0.000 2.456 1128 F HA 0.186 4.715 4.527 0.004 0.000 0.358 1128 F C -2.055 173.763 175.800 0.029 0.000 1.095 1128 F CA -3.049 54.970 58.000 0.033 0.000 1.216 1128 F CB 0.633 39.658 39.000 0.042 0.000 1.125 1128 F HN -0.138 nan 8.300 nan 0.000 0.549 1129 P HA 0.142 nan 4.420 nan 0.000 0.281 1129 P C -1.217 176.153 177.300 0.116 0.000 1.252 1129 P CA -0.362 62.694 63.100 -0.074 0.000 0.778 1129 P CB 1.142 32.718 31.700 -0.207 0.000 0.895 1130 A N 4.048 126.940 122.820 0.119 0.000 3.037 1130 A HA 0.257 4.583 4.320 0.009 0.000 0.272 1130 A C 0.270 177.895 177.584 0.067 0.000 1.723 1130 A CA -0.300 51.809 52.037 0.120 0.000 1.413 1130 A CB -0.981 18.063 19.000 0.073 0.000 1.112 1130 A HN 0.469 nan 8.150 nan 0.000 0.606 1131 V N 1.829 121.788 119.914 0.075 0.000 2.532 1131 V HA 0.716 4.842 4.120 0.009 0.000 0.295 1131 V C 0.590 176.720 176.094 0.059 0.000 1.041 1131 V CA -0.209 62.116 62.300 0.042 0.000 0.926 1131 V CB 1.384 33.210 31.823 0.005 0.000 0.992 1131 V HN 0.906 nan 8.190 nan 0.000 0.457 1132 A N 4.267 127.116 122.820 0.049 0.000 2.304 1132 A HA 0.433 4.758 4.320 0.009 0.000 0.271 1132 A C 0.010 177.639 177.584 0.075 0.000 1.091 1132 A CA -0.264 51.804 52.037 0.051 0.000 0.812 1132 A CB 0.261 19.281 19.000 0.033 0.000 1.056 1132 A HN 1.032 nan 8.150 nan 0.000 0.489 1133 D N -0.122 120.324 120.400 0.075 0.000 2.414 1133 D HA 0.134 4.780 4.640 0.009 0.000 0.242 1133 D C 0.643 177.011 176.300 0.114 0.000 1.129 1133 D CA -0.010 54.051 54.000 0.102 0.000 0.885 1133 D CB 0.190 41.043 40.800 0.087 0.000 1.198 1133 D HN 0.374 nan 8.370 nan 0.000 0.437 1134 F N 3.819 123.780 119.950 0.017 0.000 2.113 1134 F HA -0.053 4.478 4.527 0.008 0.000 0.297 1134 F C 2.062 177.870 175.800 0.012 0.000 1.103 1134 F CA 1.659 59.666 58.000 0.012 0.000 1.248 1134 F CB -0.326 38.679 39.000 0.008 0.000 0.999 1134 F HN 0.492 nan 8.300 nan 0.000 0.475 1135 A N -0.707 122.147 122.820 0.058 0.000 1.933 1135 A HA -0.191 4.135 4.320 0.009 0.000 0.218 1135 A C 2.313 179.838 177.584 -0.098 0.000 1.175 1135 A CA 1.726 53.739 52.037 -0.042 0.000 0.628 1135 A CB -1.654 17.383 19.000 0.060 0.000 0.814 1135 A HN 0.571 nan 8.150 nan 0.000 0.444 1136 C N -1.311 117.958 119.300 -0.051 0.000 2.453 1136 C HA -0.055 4.410 4.460 0.009 0.000 0.277 1136 C C 3.042 177.980 174.990 -0.086 0.000 1.262 1136 C CA 1.498 60.490 59.018 -0.044 0.000 1.718 1136 C CB -1.394 26.348 27.740 0.003 0.000 2.031 1136 C HN 0.641 nan 8.230 nan 0.000 0.480 1137 T N 0.599 115.081 114.554 -0.121 0.000 2.746 1137 T HA -0.160 4.195 4.350 0.009 0.000 0.267 1137 T C 1.788 176.365 174.700 -0.205 0.000 1.039 1137 T CA 2.137 64.154 62.100 -0.138 0.000 1.142 1137 T CB -0.522 68.268 68.868 -0.130 0.000 0.866 1137 T HN 0.586 nan 8.240 nan 0.000 0.444 1138 T N 2.032 116.375 114.554 -0.352 0.000 2.708 1138 T HA -0.051 4.304 4.350 0.009 0.000 0.266 1138 T C 2.417 177.012 174.700 -0.176 0.000 1.037 1138 T CA 1.227 63.123 62.100 -0.338 0.000 1.146 1138 T CB -0.581 67.994 68.868 -0.489 0.000 0.865 1138 T HN 0.443 nan 8.240 nan 0.000 0.435 1139 A N 1.114 123.852 122.820 -0.136 0.000 1.902 1139 A HA -0.001 4.325 4.320 0.009 0.000 0.217 1139 A C 2.313 179.860 177.584 -0.062 0.000 1.181 1139 A CA 1.239 53.229 52.037 -0.079 0.000 0.623 1139 A CB -0.857 18.109 19.000 -0.056 0.000 0.818 1139 A HN 0.475 nan 8.150 nan 0.000 0.443 1140 L N -0.712 120.473 121.223 -0.063 0.000 2.017 1140 L HA -0.162 4.184 4.340 0.009 0.000 0.208 1140 L C 2.532 179.375 176.870 -0.045 0.000 1.073 1140 L CA 1.125 55.939 54.840 -0.043 0.000 0.745 1140 L CB -0.565 41.472 42.059 -0.036 0.000 0.894 1140 L HN 0.243 nan 8.230 nan 0.000 0.432 1141 V N -0.545 119.330 119.914 -0.064 0.000 2.358 1141 V HA -0.215 3.910 4.120 0.009 0.000 0.246 1141 V C 2.524 178.588 176.094 -0.050 0.000 1.047 1141 V CA 1.534 63.799 62.300 -0.058 0.000 1.035 1141 V CB -0.430 31.349 31.823 -0.073 0.000 0.658 1141 V HN 0.415 nan 8.190 nan 0.000 0.452 1142 E N 0.301 120.468 120.200 -0.055 0.000 2.106 1142 E HA -0.107 4.249 4.350 0.009 0.000 0.192 1142 E C 2.339 178.922 176.600 -0.028 0.000 0.984 1142 E CA 1.369 57.744 56.400 -0.040 0.000 0.806 1142 E CB -0.500 29.174 29.700 -0.043 0.000 0.750 1142 E HN 0.566 nan 8.360 nan 0.000 0.458 1143 A N 1.539 124.343 122.820 -0.027 0.000 1.933 1143 A HA -0.063 4.262 4.320 0.009 0.000 0.218 1143 A C 2.432 180.013 177.584 -0.006 0.000 1.175 1143 A CA 1.885 53.913 52.037 -0.015 0.000 0.628 1143 A CB -0.557 18.434 19.000 -0.014 0.000 0.814 1143 A HN 0.255 nan 8.150 nan 0.000 0.444 1144 A N 0.174 122.987 122.820 -0.012 0.000 1.940 1144 A HA -0.215 4.111 4.320 0.009 0.000 0.219 1144 A C 2.096 179.673 177.584 -0.012 0.000 1.176 1144 A CA 1.924 53.956 52.037 -0.010 0.000 0.631 1144 A CB -0.460 18.523 19.000 -0.028 0.000 0.814 1144 A HN 0.589 nan 8.150 nan 0.000 0.446 1145 K N -0.481 119.907 120.400 -0.019 0.000 2.057 1145 K HA -0.112 4.213 4.320 0.009 0.000 0.207 1145 K C 2.430 179.027 176.600 -0.005 0.000 1.049 1145 K CA 1.385 57.661 56.287 -0.018 0.000 0.931 1145 K CB -0.317 32.171 32.500 -0.021 0.000 0.714 1145 K HN 0.453 nan 8.250 nan 0.000 0.440 1146 S N 0.985 116.684 115.700 -0.002 0.000 2.370 1146 S HA -0.113 4.363 4.470 0.009 0.000 0.226 1146 S C 1.893 176.504 174.600 0.019 0.000 1.033 1146 S CA 0.922 59.125 58.200 0.004 0.000 1.011 1146 S CB -0.082 63.117 63.200 -0.001 0.000 0.852 1146 S HN 0.134 nan 8.310 nan 0.000 0.457 1147 I N 1.090 121.682 120.570 0.035 0.000 2.761 1147 I HA 0.150 4.325 4.170 0.009 0.000 0.261 1147 I C 1.714 177.906 176.117 0.125 0.000 1.198 1147 I CA 1.151 62.499 61.300 0.079 0.000 1.482 1147 I CB -1.717 36.352 38.000 0.115 0.000 1.100 1147 I HN 0.548 nan 8.210 nan 0.000 0.445 1148 G N 2.080 110.918 108.800 0.063 0.000 2.401 1148 G HA2 -0.061 3.905 3.960 0.009 0.000 0.283 1148 G HA3 -0.061 3.905 3.960 0.009 0.000 0.283 1148 G C 0.171 175.046 174.900 -0.042 0.000 1.117 1148 G CA 0.254 45.373 45.100 0.030 0.000 1.051 1148 G HN 0.688 nan 8.290 nan 0.000 0.510 1149 A N 0.104 122.863 122.820 -0.102 0.000 2.355 1149 A HA 0.899 5.225 4.320 0.009 0.000 0.324 1149 A C 0.510 177.981 177.584 -0.189 0.000 1.117 1149 A CA 0.044 51.922 52.037 -0.266 0.000 0.785 1149 A CB 1.186 20.059 19.000 -0.212 0.000 1.254 1149 A HN 0.877 nan 8.150 nan 0.000 0.453 1150 T N 2.802 117.231 114.554 -0.209 0.000 2.738 1150 T HA 0.414 4.770 4.350 0.009 0.000 0.293 1150 T C -0.020 174.541 174.700 -0.232 0.000 0.913 1150 T CA 0.664 62.649 62.100 -0.193 0.000 1.103 1150 T CB -0.247 68.535 68.868 -0.143 0.000 0.880 1150 T HN 0.593 nan 8.240 nan 0.000 0.526 1151 T N 4.787 119.164 114.554 -0.295 0.000 2.824 1151 T HA 0.386 4.742 4.350 0.009 0.000 0.282 1151 T C -0.525 173.947 174.700 -0.380 0.000 0.993 1151 T CA -0.808 61.148 62.100 -0.241 0.000 0.967 1151 T CB 0.918 69.715 68.868 -0.119 0.000 0.960 1151 T HN 0.543 nan 8.240 nan 0.000 0.441 1152 H N 0.931 119.991 119.070 -0.017 0.000 2.524 1152 H HA 0.613 5.175 4.556 0.009 0.000 0.353 1152 H C -0.936 174.389 175.328 -0.005 0.000 1.136 1152 H CA -0.674 55.375 56.048 0.001 0.000 1.193 1152 H CB 1.974 31.737 29.762 0.002 0.000 1.558 1152 H HN 0.261 nan 8.280 nan 0.000 0.515 1153 V N 1.975 121.957 119.914 0.113 0.000 2.487 1153 V HA 0.661 4.786 4.120 0.009 0.000 0.298 1153 V C 0.464 176.593 176.094 0.059 0.000 1.028 1153 V CA -0.167 62.169 62.300 0.058 0.000 0.860 1153 V CB 1.324 33.163 31.823 0.026 0.000 0.991 1153 V HN 1.118 nan 8.190 nan 0.000 0.427 1154 G N 3.362 112.184 108.800 0.037 0.000 2.392 1154 G HA2 0.391 4.357 3.960 0.009 0.000 0.260 1154 G HA3 0.391 4.357 3.960 0.009 0.000 0.260 1154 G C -1.430 173.470 174.900 -0.000 0.000 1.226 1154 G CA -0.374 44.741 45.100 0.025 0.000 0.913 1154 G HN 0.509 nan 8.290 nan 0.000 0.483 1155 V N 1.033 120.938 119.914 -0.015 0.000 2.509 1155 V HA 0.629 4.755 4.120 0.009 0.000 0.284 1155 V C 0.234 176.278 176.094 -0.083 0.000 1.047 1155 V CA -0.122 62.151 62.300 -0.045 0.000 0.952 1155 V CB 1.210 33.004 31.823 -0.048 0.000 0.988 1155 V HN 0.749 nan 8.190 nan 0.000 0.469 1156 T N 3.612 118.107 114.554 -0.099 0.000 2.856 1156 T HA 0.640 4.996 4.350 0.009 0.000 0.283 1156 T C 0.009 174.596 174.700 -0.189 0.000 1.008 1156 T CA -0.303 61.720 62.100 -0.128 0.000 0.997 1156 T CB 1.662 70.486 68.868 -0.074 0.000 0.992 1156 T HN 0.898 nan 8.240 nan 0.000 0.454 1157 A N 2.289 124.953 122.820 -0.260 0.000 2.279 1157 A HA 0.575 4.901 4.320 0.009 0.000 0.306 1157 A C 0.442 177.986 177.584 -0.066 0.000 1.300 1157 A CA -0.441 51.416 52.037 -0.301 0.000 0.925 1157 A CB 0.188 18.867 19.000 -0.535 0.000 1.152 1157 A HN 0.632 nan 8.150 nan 0.000 0.544 1158 S N 2.500 118.163 115.700 -0.062 0.000 2.423 1158 S HA 0.476 4.951 4.470 0.009 0.000 0.317 1158 S C 0.031 174.641 174.600 0.018 0.000 1.065 1158 S CA -0.315 57.883 58.200 -0.002 0.000 1.111 1158 S CB 0.233 63.428 63.200 -0.010 0.000 0.968 1158 S HN 0.847 nan 8.310 nan 0.000 0.474 1159 S N 3.239 118.949 115.700 0.017 0.000 2.525 1159 S HA 0.328 4.804 4.470 0.009 0.000 0.290 1159 S C 0.558 175.143 174.600 -0.026 0.000 1.152 1159 S CA -0.635 57.551 58.200 -0.023 0.000 1.072 1159 S CB 1.100 64.213 63.200 -0.144 0.000 1.027 1159 S HN 0.745 nan 8.310 nan 0.000 0.500 1160 D N 1.858 122.252 120.400 -0.010 0.000 2.371 1160 D HA 0.084 4.730 4.640 0.009 0.000 0.221 1160 D C 0.797 177.088 176.300 -0.016 0.000 0.986 1160 D CA 0.857 54.858 54.000 0.003 0.000 0.899 1160 D CB 0.174 40.995 40.800 0.034 0.000 0.902 1160 D HN 0.706 nan 8.370 nan 0.000 0.530 1161 T N -4.275 110.235 114.554 -0.072 0.000 2.906 1161 T HA 0.297 4.652 4.350 0.009 0.000 0.295 1161 T C 0.460 175.101 174.700 -0.099 0.000 1.075 1161 T CA -0.886 61.184 62.100 -0.050 0.000 1.005 1161 T CB 1.117 69.952 68.868 -0.056 0.000 1.136 1161 T HN -0.110 nan 8.240 nan 0.000 0.498 1162 F N -0.159 119.663 119.950 -0.213 0.000 2.473 1162 F HA 0.216 4.748 4.527 0.009 0.000 0.294 1162 F C 0.998 176.470 175.800 -0.546 0.000 1.103 1162 F CA 0.680 58.437 58.000 -0.406 0.000 1.442 1162 F CB 0.044 38.743 39.000 -0.502 0.000 1.097 1162 F HN 0.677 nan 8.300 nan 0.000 0.547 1163 Y N 0.534 120.766 120.300 -0.114 0.000 2.382 1163 Y HA 0.161 4.716 4.550 0.008 0.000 0.263 1163 Y C -0.529 175.186 175.900 -0.308 0.000 1.103 1163 Y CA 0.353 58.344 58.100 -0.181 0.000 1.223 1163 Y CB -1.834 36.613 38.460 -0.022 0.000 1.124 1163 Y HN -0.230 nan 8.280 nan 0.000 0.501 1164 P HA -0.087 nan 4.420 nan 0.000 0.217 1164 P C 1.432 178.441 177.300 -0.485 0.000 1.150 1164 P CA 2.173 65.134 63.100 -0.233 0.000 0.832 1164 P CB -0.149 31.482 31.700 -0.115 0.000 0.787 1165 G N -0.092 108.302 108.800 -0.677 0.000 2.534 1165 G HA2 -0.170 3.795 3.960 0.009 0.000 0.217 1165 G HA3 -0.170 3.795 3.960 0.009 0.000 0.217 1165 G C 1.324 175.714 174.900 -0.850 0.000 1.128 1165 G CA 0.207 44.575 45.100 -1.218 0.000 0.784 1165 G HN 0.372 nan 8.290 nan 0.000 0.542 1166 Q N -0.443 118.886 119.800 -0.784 0.000 2.188 1166 Q HA 0.203 4.548 4.340 0.009 0.000 0.212 1166 Q C -0.056 175.611 176.000 -0.555 0.000 0.846 1166 Q CA -0.276 54.836 55.803 -1.152 0.000 0.989 1166 Q CB 0.477 28.402 28.738 -1.354 0.000 1.114 1166 Q HN 0.597 nan 8.270 nan 0.000 0.488 1167 E N 1.776 121.765 120.200 -0.350 0.000 2.228 1167 E HA -0.235 4.120 4.350 0.009 0.000 0.213 1167 E C -0.971 175.495 176.600 -0.222 0.000 1.282 1167 E CA 0.156 56.420 56.400 -0.227 0.000 0.707 1167 E CB -0.333 29.387 29.700 0.033 0.000 1.150 1167 E HN 0.328 nan 8.360 nan 0.000 0.362 1168 R N 0.318 120.657 120.500 -0.268 0.000 2.312 1168 R HA 0.225 4.571 4.340 0.009 0.000 0.311 1168 R C 0.161 176.369 176.300 -0.154 0.000 1.004 1168 R CA -0.269 55.773 56.100 -0.097 0.000 0.902 1168 R CB 0.540 30.826 30.300 -0.023 0.000 1.073 1168 R HN 0.218 nan 8.270 nan 0.000 0.457 1169 Y N 0.062 120.390 120.300 0.047 0.000 2.442 1169 Y HA -0.008 4.547 4.550 0.009 0.000 0.250 1169 Y C 0.810 176.731 175.900 0.035 0.000 1.113 1169 Y CA -0.244 57.878 58.100 0.037 0.000 1.273 1169 Y CB 0.453 38.926 38.460 0.023 0.000 1.138 1169 Y HN 0.554 nan 8.280 nan 0.000 0.522 1170 D N 1.215 121.725 120.400 0.184 0.000 2.885 1170 D HA 0.021 4.667 4.640 0.009 0.000 0.234 1170 D C 0.252 176.597 176.300 0.075 0.000 1.129 1170 D CA 0.220 54.296 54.000 0.126 0.000 0.991 1170 D CB -0.605 40.274 40.800 0.133 0.000 1.137 1170 D HN 0.243 nan 8.370 nan 0.000 0.459 1171 T N -3.955 110.615 114.554 0.027 0.000 2.883 1171 T HA 0.223 4.579 4.350 0.009 0.000 0.284 1171 T C 0.934 175.628 174.700 -0.011 0.000 1.041 1171 T CA -0.933 61.133 62.100 -0.057 0.000 1.007 1171 T CB 0.987 69.793 68.868 -0.103 0.000 1.220 1171 T HN 0.033 nan 8.240 nan 0.000 0.552 1172 Y N 1.510 121.742 120.300 -0.113 0.000 2.114 1172 Y HA -0.160 4.395 4.550 0.008 0.000 0.282 1172 Y C 2.764 178.643 175.900 -0.036 0.000 1.165 1172 Y CA 2.803 60.862 58.100 -0.069 0.000 1.148 1172 Y CB -0.581 37.831 38.460 -0.079 0.000 0.972 1172 Y HN 0.743 nan 8.280 nan 0.000 0.504 1173 S N -1.247 114.412 115.700 -0.070 0.000 2.446 1173 S HA 0.161 4.636 4.470 0.009 0.000 0.225 1173 S C 1.950 176.498 174.600 -0.088 0.000 1.016 1173 S CA 0.650 58.775 58.200 -0.126 0.000 0.943 1173 S CB -0.555 62.666 63.200 0.035 0.000 0.786 1173 S HN 1.013 nan 8.310 nan 0.000 0.508 1174 G N 1.526 110.309 108.800 -0.029 0.000 2.168 1174 G HA2 -0.335 3.630 3.960 0.009 0.000 0.263 1174 G HA3 -0.335 3.630 3.960 0.009 0.000 0.263 1174 G C 0.088 175.056 174.900 0.113 0.000 0.977 1174 G CA 0.488 45.615 45.100 0.046 0.000 0.659 1174 G HN 0.821 nan 8.290 nan 0.000 0.533 1175 R N -0.242 120.291 120.500 0.055 0.000 2.460 1175 R HA 0.657 5.002 4.340 0.009 0.000 0.303 1175 R C -0.261 176.039 176.300 -0.001 0.000 0.968 1175 R CA -0.149 55.992 56.100 0.068 0.000 0.889 1175 R CB 1.774 32.103 30.300 0.047 0.000 1.123 1175 R HN 0.678 nan 8.270 nan 0.000 0.455 1176 V N 3.975 123.885 119.914 -0.007 0.000 2.588 1176 V HA 0.400 4.525 4.120 0.009 0.000 0.304 1176 V C -0.435 175.696 176.094 0.061 0.000 1.042 1176 V CA -0.838 61.427 62.300 -0.058 0.000 0.877 1176 V CB 1.750 33.399 31.823 -0.290 0.000 0.996 1176 V HN 0.662 nan 8.190 nan 0.000 0.425 1177 V N 6.857 126.830 119.914 0.099 0.000 2.901 1177 V HA 0.140 4.265 4.120 0.009 0.000 0.307 1177 V C 1.964 178.114 176.094 0.094 0.000 1.084 1177 V CA 1.220 63.584 62.300 0.106 0.000 1.184 1177 V CB 0.691 32.594 31.823 0.133 0.000 0.941 1177 V HN 1.162 nan 8.190 nan 0.000 0.493 1178 R N 3.733 124.264 120.500 0.051 0.000 2.224 1178 R HA -0.311 4.035 4.340 0.009 0.000 0.251 1178 R C 2.243 178.529 176.300 -0.024 0.000 1.123 1178 R CA 2.915 59.026 56.100 0.019 0.000 0.944 1178 R CB -0.485 29.816 30.300 0.000 0.000 0.910 1178 R HN 0.873 nan 8.270 nan 0.000 0.440 1179 R N -0.782 119.662 120.500 -0.094 0.000 2.119 1179 R HA -0.176 4.170 4.340 0.009 0.000 0.246 1179 R C 1.641 177.729 176.300 -0.353 0.000 1.146 1179 R CA 2.314 58.247 56.100 -0.279 0.000 0.962 1179 R CB -0.335 29.687 30.300 -0.464 0.000 0.863 1179 R HN 0.324 nan 8.270 nan 0.000 0.442 1180 F N 0.651 120.613 119.950 0.020 0.000 2.727 1180 F HA 0.300 4.841 4.527 0.022 0.000 0.302 1180 F C 0.245 176.045 175.800 0.000 0.000 1.097 1180 F CA -0.144 57.865 58.000 0.016 0.000 1.330 1180 F CB 0.251 39.262 39.000 0.019 0.000 1.084 1180 F HN -0.221 nan 8.300 nan 0.000 0.578 1181 K N 0.595 121.080 120.400 0.141 0.000 2.436 1181 K HA 0.283 4.609 4.320 0.009 0.000 0.282 1181 K C 1.209 177.853 176.600 0.074 0.000 1.044 1181 K CA 0.763 57.136 56.287 0.143 0.000 1.028 1181 K CB 0.034 32.602 32.500 0.114 0.000 0.919 1181 K HN 0.354 nan 8.250 nan 0.000 0.474 1182 G N 2.024 110.882 108.800 0.096 0.000 2.153 1182 G HA2 -0.335 3.630 3.960 0.009 0.000 0.252 1182 G HA3 -0.335 3.630 3.960 0.009 0.000 0.252 1182 G C 0.874 175.724 174.900 -0.084 0.000 0.994 1182 G CA 0.769 45.877 45.100 0.013 0.000 0.698 1182 G HN 0.683 nan 8.290 nan 0.000 0.521 1183 S N -0.885 114.773 115.700 -0.071 0.000 2.395 1183 S HA 0.091 4.566 4.470 0.009 0.000 0.225 1183 S C 2.244 176.592 174.600 -0.420 0.000 1.027 1183 S CA 1.452 59.458 58.200 -0.323 0.000 0.965 1183 S CB -0.249 62.936 63.200 -0.025 0.000 0.812 1183 S HN 0.651 nan 8.310 nan 0.000 0.482 1184 M N 1.554 121.160 119.600 0.009 0.000 2.117 1184 M HA -0.095 4.391 4.480 0.009 0.000 0.262 1184 M C 2.115 178.439 176.300 0.041 0.000 1.065 1184 M CA 1.722 57.123 55.300 0.167 0.000 1.114 1184 M CB -0.255 32.512 32.600 0.278 0.000 1.361 1184 M HN 0.346 nan 8.290 nan 0.000 0.408 1185 E N -0.159 120.033 120.200 -0.013 0.000 2.110 1185 E HA -0.256 4.099 4.350 0.009 0.000 0.193 1185 E C 1.871 178.435 176.600 -0.060 0.000 0.988 1185 E CA 1.507 57.895 56.400 -0.020 0.000 0.804 1185 E CB -0.115 29.573 29.700 -0.020 0.000 0.745 1185 E HN 0.637 nan 8.360 nan 0.000 0.458 1186 E N 0.082 120.172 120.200 -0.184 0.000 2.072 1186 E HA -0.174 4.181 4.350 0.009 0.000 0.191 1186 E C 1.690 178.249 176.600 -0.069 0.000 0.985 1186 E CA 0.979 57.248 56.400 -0.219 0.000 0.801 1186 E CB -0.078 29.369 29.700 -0.422 0.000 0.750 1186 E HN 0.349 nan 8.360 nan 0.000 0.452 1187 W N 0.986 122.295 121.300 0.015 0.000 2.358 1187 W HA -0.189 4.471 4.660 -0.001 0.000 0.303 1187 W C 2.582 179.073 176.519 -0.047 0.000 1.208 1187 W CA 0.509 57.837 57.345 -0.027 0.000 1.274 1187 W CB -0.133 29.277 29.460 -0.084 0.000 1.138 1187 W HN 0.179 nan 8.180 nan 0.000 0.515 1188 Q N 0.323 120.224 119.800 0.168 0.000 2.050 1188 Q HA -0.185 4.160 4.340 0.009 0.000 0.202 1188 Q C 2.469 178.513 176.000 0.073 0.000 0.980 1188 Q CA 1.769 57.624 55.803 0.086 0.000 0.840 1188 Q CB -0.650 28.120 28.738 0.054 0.000 0.898 1188 Q HN 0.314 nan 8.270 nan 0.000 0.424 1189 A N 0.410 123.265 122.820 0.058 0.000 2.067 1189 A HA -0.100 4.226 4.320 0.009 0.000 0.219 1189 A C 1.808 179.428 177.584 0.059 0.000 1.158 1189 A CA 1.058 53.120 52.037 0.041 0.000 0.661 1189 A CB -0.307 18.702 19.000 0.016 0.000 0.801 1189 A HN 0.304 nan 8.150 nan 0.000 0.452 1190 M N -1.337 118.324 119.600 0.101 0.000 2.495 1190 M HA 0.186 4.671 4.480 0.009 0.000 0.237 1190 M C 1.290 177.644 176.300 0.088 0.000 1.131 1190 M CA 0.714 56.082 55.300 0.113 0.000 1.032 1190 M CB 0.304 33.021 32.600 0.196 0.000 1.513 1190 M HN 0.583 nan 8.290 nan 0.000 0.488 1191 G N 0.802 109.648 108.800 0.077 0.000 2.143 1191 G HA2 -0.207 3.758 3.960 0.009 0.000 0.249 1191 G HA3 -0.207 3.758 3.960 0.009 0.000 0.249 1191 G C 0.087 175.014 174.900 0.045 0.000 0.981 1191 G CA -0.180 44.956 45.100 0.061 0.000 0.665 1191 G HN 0.317 nan 8.290 nan 0.000 0.528 1192 V N 1.661 121.600 119.914 0.042 0.000 2.673 1192 V HA 0.161 4.287 4.120 0.009 0.000 0.303 1192 V C 1.900 177.952 176.094 -0.069 0.000 1.046 1192 V CA 1.076 63.358 62.300 -0.030 0.000 1.126 1192 V CB 1.223 33.008 31.823 -0.064 0.000 0.934 1192 V HN 0.397 nan 8.190 nan 0.000 0.487 1193 M N 3.118 122.658 119.600 -0.099 0.000 2.193 1193 M HA 0.083 4.569 4.480 0.009 0.000 0.265 1193 M C 0.663 176.861 176.300 -0.170 0.000 1.071 1193 M CA 1.156 56.381 55.300 -0.125 0.000 1.140 1193 M CB -0.007 32.533 32.600 -0.099 0.000 1.369 1193 M HN 0.972 nan 8.290 nan 0.000 0.423 1194 N N -1.906 116.675 118.700 -0.198 0.000 3.046 1194 N HA 0.147 4.893 4.740 0.009 0.000 0.243 1194 N C -1.993 173.366 175.510 -0.251 0.000 1.452 1194 N CA -0.645 52.290 53.050 -0.192 0.000 0.882 1194 N CB 1.166 39.594 38.487 -0.098 0.000 1.425 1194 N HN -0.117 nan 8.380 nan 0.000 0.517 1195 Y N -0.081 120.173 120.300 -0.077 0.000 2.361 1195 Y HA 0.486 5.040 4.550 0.006 0.000 0.332 1195 Y C 0.499 176.351 175.900 -0.080 0.000 1.101 1195 Y CA 0.008 58.050 58.100 -0.097 0.000 1.137 1195 Y CB 1.433 39.818 38.460 -0.125 0.000 1.207 1195 Y HN 0.816 nan 8.280 nan 0.000 0.463 1196 E N -0.208 120.063 120.200 0.119 0.000 2.343 1196 E HA 0.496 4.851 4.350 0.009 0.000 0.257 1196 E C -1.072 175.553 176.600 0.042 0.000 1.079 1196 E CA -0.696 55.742 56.400 0.064 0.000 0.891 1196 E CB 1.031 30.755 29.700 0.040 0.000 1.732 1196 E HN 0.425 nan 8.360 nan 0.000 0.465 1197 M N -0.692 118.928 119.600 0.033 0.000 2.268 1197 M HA 0.351 4.837 4.480 0.009 0.000 0.355 1197 M C -0.128 176.183 176.300 0.017 0.000 0.938 1197 M CA 0.181 55.495 55.300 0.023 0.000 1.025 1197 M CB 0.756 33.375 32.600 0.031 0.000 1.773 1197 M HN 0.491 nan 8.290 nan 0.000 0.613 1198 E N -0.366 119.843 120.200 0.016 0.000 2.500 1198 E HA 0.070 4.426 4.350 0.009 0.000 0.217 1198 E C 1.845 178.446 176.600 0.002 0.000 0.848 1198 E CA 0.674 57.080 56.400 0.011 0.000 1.217 1198 E CB 0.396 30.105 29.700 0.015 0.000 1.217 1198 E HN 0.311 nan 8.360 nan 0.000 0.573 1199 S N 0.928 116.629 115.700 0.002 0.000 2.383 1199 S HA -0.087 4.388 4.470 0.009 0.000 0.227 1199 S C 2.246 176.843 174.600 -0.005 0.000 1.026 1199 S CA 0.950 59.148 58.200 -0.004 0.000 0.981 1199 S CB -0.326 62.872 63.200 -0.003 0.000 0.818 1199 S HN 0.222 nan 8.310 nan 0.000 0.472 1200 A N 1.923 124.744 122.820 0.001 0.000 1.892 1200 A HA -0.090 4.236 4.320 0.009 0.000 0.218 1200 A C 2.469 180.064 177.584 0.019 0.000 1.188 1200 A CA 2.370 54.415 52.037 0.014 0.000 0.631 1200 A CB -1.805 17.208 19.000 0.020 0.000 0.822 1200 A HN 0.586 nan 8.150 nan 0.000 0.447 1201 T N -0.073 114.489 114.554 0.013 0.000 2.701 1201 T HA -0.124 4.231 4.350 0.009 0.000 0.263 1201 T C 1.881 176.530 174.700 -0.085 0.000 1.040 1201 T CA 1.477 63.581 62.100 0.006 0.000 1.147 1201 T CB -0.471 68.409 68.868 0.021 0.000 0.865 1201 T HN 0.355 nan 8.240 nan 0.000 0.426 1202 L N 1.080 122.253 121.223 -0.085 0.000 1.990 1202 L HA -0.067 4.278 4.340 0.009 0.000 0.213 1202 L C 2.207 178.990 176.870 -0.146 0.000 1.072 1202 L CA 1.777 56.533 54.840 -0.141 0.000 0.755 1202 L CB -0.698 41.312 42.059 -0.082 0.000 0.889 1202 L HN 0.252 nan 8.230 nan 0.000 0.432 1203 L N -1.445 119.739 121.223 -0.065 0.000 2.056 1203 L HA -0.166 4.179 4.340 0.009 0.000 0.207 1203 L C 2.373 179.237 176.870 -0.010 0.000 1.078 1203 L CA 1.603 56.430 54.840 -0.022 0.000 0.749 1203 L CB -1.094 40.975 42.059 0.017 0.000 0.901 1203 L HN 0.311 nan 8.230 nan 0.000 0.433 1204 T N 0.658 115.205 114.554 -0.012 0.000 2.737 1204 T HA -0.210 4.145 4.350 0.009 0.000 0.265 1204 T C 1.861 176.456 174.700 -0.174 0.000 1.038 1204 T CA 1.893 64.003 62.100 0.016 0.000 1.144 1204 T CB -0.218 68.690 68.868 0.066 0.000 0.866 1204 T HN 0.441 nan 8.240 nan 0.000 0.434 1205 M N -0.016 119.344 119.600 -0.400 0.000 2.296 1205 M HA 0.016 4.501 4.480 0.009 0.000 0.265 1205 M C 2.134 178.133 176.300 -0.502 0.000 1.064 1205 M CA 1.417 56.201 55.300 -0.859 0.000 1.109 1205 M CB -0.921 30.683 32.600 -1.661 0.000 1.396 1205 M HN 0.175 nan 8.290 nan 0.000 0.430 1206 C N 1.176 120.294 119.300 -0.303 0.000 2.505 1206 C HA 0.248 4.714 4.460 0.009 0.000 0.279 1206 C C 3.241 178.203 174.990 -0.046 0.000 1.316 1206 C CA 0.862 59.781 59.018 -0.164 0.000 1.720 1206 C CB -0.908 26.769 27.740 -0.104 0.000 2.050 1206 C HN 0.757 nan 8.230 nan 0.000 0.493 1207 A N 1.001 123.831 122.820 0.017 0.000 2.015 1207 A HA -0.108 4.217 4.320 0.009 0.000 0.219 1207 A C 2.137 179.823 177.584 0.170 0.000 1.163 1207 A CA 2.029 54.155 52.037 0.148 0.000 0.646 1207 A CB -0.557 18.611 19.000 0.280 0.000 0.806 1207 A HN 0.688 nan 8.150 nan 0.000 0.448 1208 S N -1.878 113.796 115.700 -0.045 0.000 2.556 1208 S HA 0.166 4.641 4.470 0.009 0.000 0.216 1208 S C 0.981 175.531 174.600 -0.084 0.000 0.970 1208 S CA 0.280 58.365 58.200 -0.192 0.000 0.912 1208 S CB 0.087 62.921 63.200 -0.609 0.000 0.790 1208 S HN 0.626 nan 8.310 nan 0.000 0.504 1209 Q N 0.144 119.911 119.800 -0.055 0.000 2.093 1209 Q HA 0.336 4.681 4.340 0.009 0.000 0.217 1209 Q C 0.678 176.683 176.000 0.008 0.000 0.785 1209 Q CA 0.105 55.891 55.803 -0.027 0.000 1.038 1209 Q CB 1.148 29.847 28.738 -0.065 0.000 1.190 1209 Q HN 0.644 nan 8.270 nan 0.000 0.468 1210 G N 1.560 110.378 108.800 0.029 0.000 2.160 1210 G HA2 -0.264 3.701 3.960 0.009 0.000 0.251 1210 G HA3 -0.264 3.701 3.960 0.009 0.000 0.251 1210 G C -0.149 174.787 174.900 0.059 0.000 1.008 1210 G CA 0.160 45.289 45.100 0.049 0.000 0.724 1210 G HN 0.229 nan 8.290 nan 0.000 0.514 1211 L N -0.407 120.852 121.223 0.061 0.000 2.331 1211 L HA 0.649 4.994 4.340 0.009 0.000 0.275 1211 L C 0.956 177.899 176.870 0.121 0.000 1.022 1211 L CA -1.164 53.746 54.840 0.116 0.000 0.812 1211 L CB 1.352 43.506 42.059 0.159 0.000 1.257 1211 L HN 0.050 nan 8.230 nan 0.000 0.435 1212 R N 1.822 122.410 120.500 0.146 0.000 2.308 1212 R HA 0.730 5.076 4.340 0.009 0.000 0.305 1212 R C -0.621 175.780 176.300 0.169 0.000 1.053 1212 R CA -0.431 55.743 56.100 0.123 0.000 0.957 1212 R CB 1.354 31.705 30.300 0.085 0.000 1.022 1212 R HN 0.716 nan 8.270 nan 0.000 0.461 1213 A N 1.553 124.444 122.820 0.119 0.000 2.414 1213 A HA 0.788 5.113 4.320 0.009 0.000 0.306 1213 A C -0.623 177.003 177.584 0.071 0.000 1.054 1213 A CA -0.667 51.441 52.037 0.118 0.000 0.724 1213 A CB 2.141 21.183 19.000 0.069 0.000 1.267 1213 A HN 0.758 nan 8.150 nan 0.000 0.418 1214 G N -0.167 108.672 108.800 0.066 0.000 2.574 1214 G HA2 0.663 4.628 3.960 0.009 0.000 0.299 1214 G HA3 0.663 4.628 3.960 0.009 0.000 0.299 1214 G C -1.148 173.772 174.900 0.033 0.000 1.298 1214 G CA -0.565 44.556 45.100 0.034 0.000 0.952 1214 G HN 1.060 nan 8.290 nan 0.000 0.477 1215 M N 2.059 121.670 119.600 0.018 0.000 2.213 1215 M HA 0.681 5.167 4.480 0.009 0.000 0.286 1215 M C -1.762 174.544 176.300 0.011 0.000 1.008 1215 M CA -0.809 54.502 55.300 0.017 0.000 0.937 1215 M CB 1.819 34.427 32.600 0.013 0.000 1.600 1215 M HN 0.703 nan 8.290 nan 0.000 0.450 1216 V N 4.108 124.031 119.914 0.014 0.000 2.925 1216 V HA 1.059 5.184 4.120 0.009 0.000 0.311 1216 V C -1.770 174.335 176.094 0.017 0.000 1.104 1216 V CA 0.167 62.475 62.300 0.013 0.000 0.954 1216 V CB 2.073 33.902 31.823 0.010 0.000 1.022 1216 V HN 1.250 nan 8.190 nan 0.000 0.427 1217 A N 3.456 126.288 122.820 0.019 0.000 2.566 1217 A HA 0.840 5.165 4.320 0.009 0.000 0.297 1217 A C -0.288 177.311 177.584 0.025 0.000 1.059 1217 A CA -0.094 51.956 52.037 0.021 0.000 0.691 1217 A CB 1.592 20.603 19.000 0.018 0.000 1.282 1217 A HN 1.711 nan 8.150 nan 0.000 0.401 1218 G N 0.254 109.070 108.800 0.028 0.000 2.372 1218 G HA2 0.518 4.484 3.960 0.009 0.000 0.283 1218 G HA3 0.518 4.484 3.960 0.009 0.000 0.283 1218 G C -0.297 174.618 174.900 0.025 0.000 1.177 1218 G CA -0.300 44.819 45.100 0.031 0.000 0.842 1218 G HN 1.038 nan 8.290 nan 0.000 0.503 1219 V N 3.845 123.771 119.914 0.020 0.000 2.439 1219 V HA 0.095 4.220 4.120 0.009 0.000 0.271 1219 V C 1.355 177.459 176.094 0.016 0.000 1.040 1219 V CA 0.022 62.329 62.300 0.011 0.000 1.002 1219 V CB 0.667 32.488 31.823 -0.003 0.000 1.000 1219 V HN 0.766 nan 8.190 nan 0.000 0.477 1220 I N 3.182 123.765 120.570 0.022 0.000 4.057 1220 I HA 0.522 4.697 4.170 0.009 0.000 0.334 1220 I C 0.281 176.414 176.117 0.026 0.000 1.308 1220 I CA 0.306 61.622 61.300 0.026 0.000 1.125 1220 I CB 0.920 38.940 38.000 0.033 0.000 1.034 1220 I HN 0.431 nan 8.210 nan 0.000 0.401 1221 V N 1.003 120.929 119.914 0.020 0.000 3.167 1221 V HA 0.433 4.559 4.120 0.009 0.000 0.293 1221 V C -1.967 174.130 176.094 0.004 0.000 1.379 1221 V CA -0.638 61.672 62.300 0.018 0.000 1.019 1221 V CB 2.381 34.223 31.823 0.031 0.000 1.115 1221 V HN 0.361 nan 8.190 nan 0.000 0.442 1222 N N 3.963 122.664 118.700 0.001 0.000 2.399 1222 N HA 0.443 5.188 4.740 0.009 0.000 0.280 1222 N C 0.506 176.019 175.510 0.005 0.000 1.008 1222 N CA -0.600 52.444 53.050 -0.011 0.000 0.894 1222 N CB 1.985 40.456 38.487 -0.026 0.000 1.273 1222 N HN 0.624 nan 8.380 nan 0.000 0.486 1223 R N 0.922 121.430 120.500 0.014 0.000 2.235 1223 R HA -0.032 4.314 4.340 0.009 0.000 0.213 1223 R C 1.434 177.754 176.300 0.034 0.000 1.059 1223 R CA 1.090 57.211 56.100 0.035 0.000 0.997 1223 R CB -0.559 29.784 30.300 0.073 0.000 0.884 1223 R HN 0.715 nan 8.270 nan 0.000 0.462 1224 T N -2.302 112.264 114.554 0.019 0.000 3.043 1224 T HA -0.025 4.331 4.350 0.009 0.000 0.263 1224 T C 0.824 175.534 174.700 0.017 0.000 1.094 1224 T CA 0.363 62.475 62.100 0.019 0.000 1.127 1224 T CB 0.216 69.091 68.868 0.012 0.000 0.905 1224 T HN 0.239 nan 8.240 nan 0.000 0.490 1239 S N -0.311 115.397 115.700 0.014 0.000 2.412 1239 S HA 0.004 4.480 4.470 0.009 0.000 0.223 1239 S C 1.711 176.277 174.600 -0.057 0.000 1.048 1239 S CA 0.547 58.723 58.200 -0.041 0.000 0.954 1239 S CB -0.171 62.982 63.200 -0.079 0.000 0.840 1239 S HN 0.269 nan 8.310 nan 0.000 0.503 1240 H N 1.346 120.408 119.070 -0.013 0.000 2.290 1240 H HA -0.026 4.535 4.556 0.009 0.000 0.298 1240 H C 2.472 177.792 175.328 -0.014 0.000 1.087 1240 H CA 1.623 57.663 56.048 -0.013 0.000 1.291 1240 H CB -0.721 29.034 29.762 -0.011 0.000 1.369 1240 H HN 0.521 nan 8.280 nan 0.000 0.492 1241 A N 0.539 123.433 122.820 0.123 0.000 1.908 1241 A HA -0.135 4.191 4.320 0.009 0.000 0.218 1241 A C 2.883 180.485 177.584 0.029 0.000 1.181 1241 A CA 1.761 53.835 52.037 0.061 0.000 0.627 1241 A CB -0.898 18.129 19.000 0.046 0.000 0.818 1241 A HN 0.230 nan 8.150 nan 0.000 0.445 1242 V N -0.126 119.795 119.914 0.012 0.000 2.358 1242 V HA -0.250 3.875 4.120 0.009 0.000 0.246 1242 V C 2.461 178.545 176.094 -0.017 0.000 1.047 1242 V CA 2.365 64.659 62.300 -0.010 0.000 1.035 1242 V CB -0.584 31.222 31.823 -0.027 0.000 0.658 1242 V HN 0.570 nan 8.190 nan 0.000 0.452 1243 K N -0.227 120.159 120.400 -0.024 0.000 2.057 1243 K HA -0.110 4.215 4.320 0.009 0.000 0.207 1243 K C 2.002 178.598 176.600 -0.007 0.000 1.049 1243 K CA 1.559 57.829 56.287 -0.028 0.000 0.931 1243 K CB -0.293 32.175 32.500 -0.053 0.000 0.714 1243 K HN 0.388 nan 8.250 nan 0.000 0.440 1244 I N 0.348 120.926 120.570 0.013 0.000 2.179 1244 I HA -0.274 3.901 4.170 0.009 0.000 0.242 1244 I C 2.342 178.460 176.117 0.002 0.000 1.088 1244 I CA 0.979 62.287 61.300 0.014 0.000 1.357 1244 I CB -0.291 37.725 38.000 0.026 0.000 1.051 1244 I HN -0.004 nan 8.210 nan 0.000 0.409 1245 V N 0.433 120.349 119.914 0.002 0.000 2.490 1245 V HA -0.195 3.931 4.120 0.009 0.000 0.250 1245 V C 2.327 178.417 176.094 -0.007 0.000 1.061 1245 V CA 1.582 63.882 62.300 -0.001 0.000 1.064 1245 V CB 0.144 31.970 31.823 0.005 0.000 0.670 1245 V HN 0.219 nan 8.190 nan 0.000 0.461 1246 V N 0.012 119.920 119.914 -0.011 0.000 2.379 1246 V HA -0.169 3.957 4.120 0.009 0.000 0.245 1246 V C 2.485 178.570 176.094 -0.015 0.000 1.044 1246 V CA 2.133 64.423 62.300 -0.016 0.000 1.036 1246 V CB -0.579 31.231 31.823 -0.022 0.000 0.664 1246 V HN 0.674 nan 8.190 nan 0.000 0.453 1247 E N 1.066 121.258 120.200 -0.013 0.000 2.106 1247 E HA -0.137 4.218 4.350 0.009 0.000 0.192 1247 E C 2.067 178.658 176.600 -0.014 0.000 0.984 1247 E CA 1.591 57.983 56.400 -0.013 0.000 0.806 1247 E CB -0.420 29.274 29.700 -0.010 0.000 0.750 1247 E HN 0.490 nan 8.360 nan 0.000 0.458 1248 A N 0.787 123.598 122.820 -0.015 0.000 1.930 1248 A HA 0.028 4.353 4.320 0.009 0.000 0.217 1248 A C 2.438 180.010 177.584 -0.019 0.000 1.175 1248 A CA 1.772 53.797 52.037 -0.019 0.000 0.627 1248 A CB -0.944 18.043 19.000 -0.020 0.000 0.815 1248 A HN 0.388 nan 8.150 nan 0.000 0.443 1249 A N 0.200 123.010 122.820 -0.017 0.000 1.940 1249 A HA -0.202 4.124 4.320 0.009 0.000 0.219 1249 A C 2.210 179.783 177.584 -0.019 0.000 1.176 1249 A CA 1.559 53.584 52.037 -0.019 0.000 0.631 1249 A CB -0.505 18.484 19.000 -0.019 0.000 0.814 1249 A HN 0.582 nan 8.150 nan 0.000 0.446 1250 R N -0.643 119.847 120.500 -0.016 0.000 2.091 1250 R HA -0.143 4.202 4.340 0.009 0.000 0.238 1250 R C 2.189 178.480 176.300 -0.014 0.000 1.136 1250 R CA 1.742 57.833 56.100 -0.014 0.000 0.959 1250 R CB -0.333 29.959 30.300 -0.013 0.000 0.856 1250 R HN 0.485 nan 8.270 nan 0.000 0.437 1251 R N 0.380 120.871 120.500 -0.016 0.000 2.316 1251 R HA 0.031 4.377 4.340 0.009 0.000 0.202 1251 R C 1.479 177.770 176.300 -0.015 0.000 1.029 1251 R CA 0.616 56.707 56.100 -0.015 0.000 1.018 1251 R CB 0.100 30.388 30.300 -0.020 0.000 0.888 1251 R HN 0.222 nan 8.270 nan 0.000 0.471 1252 L N 0.116 121.329 121.223 -0.017 0.000 2.766 1252 L HA 0.228 4.573 4.340 0.009 0.000 0.242 1252 L C 0.430 177.290 176.870 -0.017 0.000 1.136 1252 L CA -0.232 54.598 54.840 -0.016 0.000 0.933 1252 L CB 0.249 42.297 42.059 -0.019 0.000 1.241 1252 L HN 0.039 nan 8.230 nan 0.000 0.522 1253 L N 0.000 121.213 121.223 -0.017 0.000 2.949 1253 L HA 0.000 4.346 4.340 0.009 0.000 0.249 1253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 1253 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502