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 2f6x_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MRWRKWRHIT KLDPDRTNTD EIIKAVADSG TDAVMISGTQ NVTYEKARTL DATA SEQUENCE IEKVSQYGLP IVVEPSDPSN VVYDVDYLFV PTVLNSADGD WITGKHAQWV DATA SEQUENCE RMHYENLQKF TEIIESEFIQ IEGYIVLNPD SAVARVTKAL CNIDKELAAS DATA SEQUENCE YALVGEKLFN LPIIYIEYSG TYGNPELVAE VKKVLDKARL FYGGGIDSRE DATA SEQUENCE KAREMLRYAD TIIVGNVIYE KGIDAFLETL P 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 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.147 176.300 -0.254 0.000 1.140 1001 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1001 M CB 0.000 32.747 32.600 0.246 0.000 1.302 1002 R N 1.345 121.818 120.500 -0.046 0.000 2.154 1002 R HA -0.176 4.172 4.340 0.012 0.000 0.248 1002 R C 1.454 177.516 176.300 -0.396 0.000 1.155 1002 R CA 2.433 58.491 56.100 -0.069 0.000 0.979 1002 R CB -0.916 29.496 30.300 0.188 0.000 0.869 1002 R HN 0.852 nan 8.270 nan 0.000 0.452 1003 W N 1.666 122.550 121.300 -0.693 0.000 2.421 1003 W HA -0.045 4.619 4.660 0.007 0.000 0.270 1003 W C 0.799 176.807 176.519 -0.852 0.000 1.233 1003 W CA 0.427 56.747 57.345 -1.708 0.000 1.226 1003 W CB -0.580 27.879 29.460 -1.668 0.000 1.121 1003 W HN 0.039 nan 8.180 nan 0.000 0.579 1004 R N 1.160 120.893 120.500 -1.279 0.000 2.328 1004 R HA -0.038 4.309 4.340 0.012 0.000 0.207 1004 R C 1.683 177.762 176.300 -0.369 0.000 1.056 1004 R CA 0.937 56.458 56.100 -0.965 0.000 1.016 1004 R CB -0.143 29.559 30.300 -0.996 0.000 0.872 1004 R HN 0.260 nan 8.270 nan 0.000 0.471 1005 K N -0.928 119.318 120.400 -0.256 0.000 2.354 1005 K HA 0.039 4.366 4.320 0.012 0.000 0.194 1005 K C -0.209 176.505 176.600 0.191 0.000 1.038 1005 K CA -0.177 56.101 56.287 -0.016 0.000 1.052 1005 K CB 0.362 32.881 32.500 0.032 0.000 0.861 1005 K HN -0.021 nan 8.250 nan 0.000 0.535 1006 W N 1.866 123.207 121.300 0.067 0.000 2.181 1006 W HA 0.103 4.774 4.660 0.018 0.000 0.335 1006 W C 1.063 177.597 176.519 0.025 0.000 1.310 1006 W CA -0.374 57.012 57.345 0.069 0.000 1.226 1006 W CB 0.151 29.677 29.460 0.109 0.000 1.155 1006 W HN 0.008 nan 8.180 nan 0.000 0.565 1007 R N 0.705 121.343 120.500 0.230 0.000 2.487 1007 R HA 0.043 4.390 4.340 0.012 0.000 0.272 1007 R C 0.000 176.362 176.300 0.102 0.000 0.928 1007 R CA -0.035 56.138 56.100 0.121 0.000 1.077 1007 R CB 0.686 31.039 30.300 0.088 0.000 1.265 1007 R HN 0.378 nan 8.270 nan 0.000 0.537 1008 H N 0.469 119.524 119.070 -0.025 0.000 3.017 1008 H HA 0.403 4.967 4.556 0.012 0.000 0.340 1008 H C -1.441 173.819 175.328 -0.113 0.000 1.014 1008 H CA -0.455 55.547 56.048 -0.076 0.000 1.341 1008 H CB 1.176 30.887 29.762 -0.085 0.000 1.739 1008 H HN -0.060 nan 8.280 nan 0.000 0.506 1009 I N 4.053 124.428 120.570 -0.325 0.000 2.465 1009 I HA 0.157 4.334 4.170 0.012 0.000 0.291 1009 I C 0.010 175.994 176.117 -0.222 0.000 1.014 1009 I CA -0.636 60.531 61.300 -0.222 0.000 1.093 1009 I CB 2.252 40.142 38.000 -0.184 0.000 1.267 1009 I HN 0.459 nan 8.210 nan 0.000 0.431 1010 T N 5.539 120.057 114.554 -0.060 0.000 2.744 1010 T HA 0.205 4.563 4.350 0.012 0.000 0.291 1010 T C -0.151 174.526 174.700 -0.037 0.000 0.957 1010 T CA -0.507 61.603 62.100 0.016 0.000 1.002 1010 T CB 0.722 69.654 68.868 0.106 0.000 0.919 1010 T HN 0.420 nan 8.240 nan 0.000 0.468 1011 K N 4.945 125.336 120.400 -0.014 0.000 2.264 1011 K HA 0.436 4.763 4.320 0.012 0.000 0.277 1011 K C -0.829 175.788 176.600 0.028 0.000 1.067 1011 K CA -0.528 55.770 56.287 0.018 0.000 0.900 1011 K CB 0.325 32.869 32.500 0.073 0.000 1.124 1011 K HN 0.539 nan 8.250 nan 0.000 0.469 1012 L N 3.177 124.415 121.223 0.025 0.000 2.317 1012 L HA 0.302 4.649 4.340 0.012 0.000 0.281 1012 L C -0.225 176.708 176.870 0.105 0.000 1.024 1012 L CA -0.959 53.935 54.840 0.091 0.000 0.810 1012 L CB 1.538 43.610 42.059 0.021 0.000 1.240 1012 L HN 0.659 nan 8.230 nan 0.000 0.427 1013 D N 4.012 124.507 120.400 0.158 0.000 2.274 1013 D HA 0.248 4.895 4.640 0.012 0.000 0.239 1013 D C -1.919 174.357 176.300 -0.038 0.000 1.104 1013 D CA -2.032 51.973 54.000 0.009 0.000 0.840 1013 D CB 2.262 43.010 40.800 -0.087 0.000 1.100 1013 D HN 0.162 nan 8.370 nan 0.000 0.477 1014 P HA -0.031 nan 4.420 nan 0.000 0.222 1014 P C 0.275 177.540 177.300 -0.058 0.000 1.147 1014 P CA 0.667 63.742 63.100 -0.041 0.000 0.790 1014 P CB 0.418 32.095 31.700 -0.039 0.000 0.780 1015 D N -1.307 119.045 120.400 -0.080 0.000 2.328 1015 D HA 0.080 4.727 4.640 0.012 0.000 0.226 1015 D C 0.779 176.995 176.300 -0.139 0.000 1.066 1015 D CA 0.348 54.294 54.000 -0.089 0.000 0.861 1015 D CB 0.167 40.922 40.800 -0.076 0.000 0.912 1015 D HN 0.218 nan 8.370 nan 0.000 0.521 1016 R N -0.676 119.702 120.500 -0.204 0.000 2.923 1016 R HA 0.453 4.800 4.340 0.012 0.000 0.252 1016 R C 0.015 176.215 176.300 -0.166 0.000 1.130 1016 R CA -0.679 55.239 56.100 -0.304 0.000 1.043 1016 R CB 0.704 30.541 30.300 -0.772 0.000 1.205 1016 R HN -0.066 nan 8.270 nan 0.000 0.495 1017 T N -0.302 114.180 114.554 -0.120 0.000 2.782 1017 T HA 0.231 4.588 4.350 0.012 0.000 0.298 1017 T C -0.097 174.653 174.700 0.083 0.000 0.944 1017 T CA -0.761 61.333 62.100 -0.010 0.000 1.001 1017 T CB -0.129 68.741 68.868 0.003 0.000 0.932 1017 T HN 0.315 nan 8.240 nan 0.000 0.524 1018 N N 4.214 122.957 118.700 0.072 0.000 2.949 1018 N HA 0.147 4.895 4.740 0.012 0.000 0.243 1018 N C 0.575 176.109 175.510 0.040 0.000 1.113 1018 N CA -0.259 52.846 53.050 0.092 0.000 0.980 1018 N CB 1.278 39.809 38.487 0.074 0.000 1.256 1018 N HN 0.855 nan 8.380 nan 0.000 0.508 1019 T N -1.640 112.935 114.554 0.034 0.000 2.855 1019 T HA 0.060 4.418 4.350 0.012 0.000 0.314 1019 T C 0.966 175.673 174.700 0.012 0.000 1.077 1019 T CA -0.260 61.852 62.100 0.019 0.000 1.095 1019 T CB 1.229 70.106 68.868 0.015 0.000 0.987 1019 T HN 0.131 nan 8.240 nan 0.000 0.546 1020 D N 0.868 121.282 120.400 0.023 0.000 2.221 1020 D HA -0.052 4.596 4.640 0.012 0.000 0.204 1020 D C 1.927 178.241 176.300 0.024 0.000 0.982 1020 D CA 1.108 55.132 54.000 0.040 0.000 0.857 1020 D CB -0.112 40.719 40.800 0.051 0.000 0.934 1020 D HN 0.719 nan 8.370 nan 0.000 0.475 1021 E N 0.113 120.315 120.200 0.004 0.000 2.047 1021 E HA -0.037 4.321 4.350 0.012 0.000 0.191 1021 E C 2.264 178.833 176.600 -0.051 0.000 0.987 1021 E CA 0.358 56.751 56.400 -0.012 0.000 0.799 1021 E CB -0.120 29.575 29.700 -0.008 0.000 0.752 1021 E HN 0.307 nan 8.360 nan 0.000 0.449 1022 I N 0.542 121.071 120.570 -0.068 0.000 2.142 1022 I HA -0.266 3.912 4.170 0.012 0.000 0.240 1022 I C 2.167 178.176 176.117 -0.180 0.000 1.078 1022 I CA 1.107 62.324 61.300 -0.139 0.000 1.343 1022 I CB -0.283 37.636 38.000 -0.136 0.000 1.046 1022 I HN 0.101 nan 8.210 nan 0.000 0.405 1023 I N 0.655 121.147 120.570 -0.129 0.000 2.264 1023 I HA -0.337 3.840 4.170 0.012 0.000 0.248 1023 I C 2.629 178.557 176.117 -0.315 0.000 1.111 1023 I CA 1.484 62.685 61.300 -0.164 0.000 1.382 1023 I CB -0.418 37.560 38.000 -0.037 0.000 1.060 1023 I HN 0.266 nan 8.210 nan 0.000 0.418 1024 K N 1.300 121.568 120.400 -0.220 0.000 2.076 1024 K HA -0.105 4.222 4.320 0.012 0.000 0.204 1024 K C 2.268 178.715 176.600 -0.255 0.000 1.051 1024 K CA 1.190 57.298 56.287 -0.299 0.000 0.949 1024 K CB -0.048 32.444 32.500 -0.013 0.000 0.726 1024 K HN 0.236 nan 8.250 nan 0.000 0.443 1025 A N 0.909 123.638 122.820 -0.151 0.000 1.883 1025 A HA -0.123 4.204 4.320 0.012 0.000 0.217 1025 A C 2.236 179.778 177.584 -0.069 0.000 1.186 1025 A CA 1.714 53.701 52.037 -0.082 0.000 0.624 1025 A CB -0.733 18.236 19.000 -0.051 0.000 0.822 1025 A HN 0.173 nan 8.150 nan 0.000 0.444 1026 V N -0.199 119.610 119.914 -0.176 0.000 2.261 1026 V HA -0.247 3.881 4.120 0.012 0.000 0.246 1026 V C 3.083 179.098 176.094 -0.131 0.000 1.047 1026 V CA 2.011 64.222 62.300 -0.148 0.000 1.015 1026 V CB -1.273 30.353 31.823 -0.329 0.000 0.642 1026 V HN 0.623 nan 8.190 nan 0.000 0.446 1027 A N -0.330 122.303 122.820 -0.312 0.000 1.978 1027 A HA -0.247 4.080 4.320 0.012 0.000 0.220 1027 A C 1.806 179.265 177.584 -0.209 0.000 1.170 1027 A CA 2.113 53.928 52.037 -0.369 0.000 0.636 1027 A CB -0.463 17.962 19.000 -0.957 0.000 0.810 1027 A HN 0.592 nan 8.150 nan 0.000 0.448 1028 D N -0.761 119.537 120.400 -0.170 0.000 2.349 1028 D HA 0.020 4.667 4.640 0.012 0.000 0.214 1028 D C 1.958 178.230 176.300 -0.046 0.000 1.063 1028 D CA 0.933 54.890 54.000 -0.072 0.000 0.847 1028 D CB 0.067 40.840 40.800 -0.044 0.000 0.933 1028 D HN 0.586 nan 8.370 nan 0.000 0.513 1029 S N -0.306 115.375 115.700 -0.031 0.000 2.453 1029 S HA 0.076 4.553 4.470 0.012 0.000 0.231 1029 S C 1.851 176.389 174.600 -0.104 0.000 1.005 1029 S CA 0.947 59.126 58.200 -0.034 0.000 0.949 1029 S CB 0.006 63.254 63.200 0.080 0.000 0.774 1029 S HN 0.272 nan 8.310 nan 0.000 0.510 1030 G N 0.276 109.023 108.800 -0.089 0.000 2.176 1030 G HA2 -0.231 3.736 3.960 0.012 0.000 0.232 1030 G HA3 -0.231 3.736 3.960 0.012 0.000 0.232 1030 G C 0.165 174.983 174.900 -0.136 0.000 0.986 1030 G CA 0.194 45.230 45.100 -0.107 0.000 0.643 1030 G HN 0.811 nan 8.290 nan 0.000 0.522 1031 T N 0.367 114.850 114.554 -0.119 0.000 2.930 1031 T HA 0.355 4.712 4.350 0.012 0.000 0.306 1031 T C 1.497 176.134 174.700 -0.106 0.000 1.045 1031 T CA 0.659 62.729 62.100 -0.050 0.000 1.134 1031 T CB 0.361 69.329 68.868 0.168 0.000 0.961 1031 T HN 0.175 nan 8.240 nan 0.000 0.545 1032 D N 2.249 122.553 120.400 -0.159 0.000 2.224 1032 D HA 0.177 4.824 4.640 0.012 0.000 0.205 1032 D C 0.617 176.433 176.300 -0.807 0.000 0.965 1032 D CA 0.842 54.571 54.000 -0.452 0.000 0.852 1032 D CB 0.216 40.717 40.800 -0.499 0.000 0.947 1032 D HN 0.687 nan 8.370 nan 0.000 0.494 1033 A N -0.433 122.012 122.820 -0.625 0.000 2.586 1033 A HA 0.466 4.793 4.320 0.012 0.000 0.291 1033 A C -1.510 175.888 177.584 -0.311 0.000 1.062 1033 A CA -0.611 51.052 52.037 -0.623 0.000 0.666 1033 A CB 1.283 19.541 19.000 -1.238 0.000 1.281 1033 A HN -0.108 nan 8.150 nan 0.000 0.421 1034 V N 1.493 121.278 119.914 -0.215 0.000 2.459 1034 V HA 0.636 4.763 4.120 0.012 0.000 0.295 1034 V C -0.043 175.983 176.094 -0.114 0.000 1.029 1034 V CA -0.209 62.014 62.300 -0.129 0.000 0.874 1034 V CB 1.507 33.273 31.823 -0.095 0.000 0.985 1034 V HN 0.897 nan 8.190 nan 0.000 0.438 1035 M N 6.217 125.767 119.600 -0.085 0.000 2.114 1035 M HA 0.539 5.027 4.480 0.012 0.000 0.332 1035 M C -1.190 175.084 176.300 -0.044 0.000 1.014 1035 M CA -0.552 54.708 55.300 -0.067 0.000 0.956 1035 M CB 0.881 33.474 32.600 -0.013 0.000 1.551 1035 M HN 0.401 nan 8.290 nan 0.000 0.427 1036 I N 3.878 124.405 120.570 -0.072 0.000 2.308 1036 I HA 0.283 4.461 4.170 0.012 0.000 0.293 1036 I C -0.137 175.940 176.117 -0.067 0.000 1.078 1036 I CA 0.178 61.433 61.300 -0.074 0.000 1.292 1036 I CB 0.066 37.991 38.000 -0.125 0.000 1.423 1036 I HN 0.686 nan 8.210 nan 0.000 0.493 1037 S N 3.984 119.671 115.700 -0.023 0.000 2.546 1037 S HA 0.887 5.364 4.470 0.012 0.000 0.272 1037 S C -0.335 174.264 174.600 -0.001 0.000 1.140 1037 S CA -0.313 57.882 58.200 -0.008 0.000 0.920 1037 S CB 1.849 65.070 63.200 0.035 0.000 1.083 1037 S HN 0.856 nan 8.310 nan 0.000 0.476 1038 G N 1.391 110.184 108.800 -0.013 0.000 2.911 1038 G HA2 0.678 4.645 3.960 0.012 0.000 0.299 1038 G HA3 0.678 4.645 3.960 0.012 0.000 0.299 1038 G C -0.109 174.782 174.900 -0.015 0.000 1.283 1038 G CA 0.074 45.165 45.100 -0.015 0.000 0.805 1038 G HN 1.013 nan 8.290 nan 0.000 0.548 1039 T N -1.666 112.878 114.554 -0.015 0.000 2.732 1039 T HA 0.455 4.812 4.350 0.012 0.000 0.287 1039 T C 0.468 175.175 174.700 0.012 0.000 0.993 1039 T CA -0.220 61.875 62.100 -0.007 0.000 0.966 1039 T CB 0.762 69.623 68.868 -0.012 0.000 1.047 1039 T HN 0.507 nan 8.240 nan 0.000 0.527 1040 Q N 0.895 120.714 119.800 0.032 0.000 2.454 1040 Q HA 0.158 4.506 4.340 0.012 0.000 0.247 1040 Q C 0.494 176.511 176.000 0.029 0.000 1.028 1040 Q CA -0.119 55.712 55.803 0.047 0.000 0.910 1040 Q CB 0.210 28.996 28.738 0.081 0.000 1.276 1040 Q HN 0.790 nan 8.270 nan 0.000 0.489 1041 N N -1.849 116.868 118.700 0.028 0.000 2.936 1041 N HA -0.190 4.558 4.740 0.012 0.000 0.236 1041 N C -0.173 175.355 175.510 0.030 0.000 0.930 1041 N CA 0.807 53.873 53.050 0.027 0.000 0.966 1041 N CB -1.435 37.063 38.487 0.020 0.000 1.090 1041 N HN 0.407 nan 8.380 nan 0.000 0.592 1042 V N 2.424 122.355 119.914 0.028 0.000 2.788 1042 V HA 0.194 4.321 4.120 0.012 0.000 0.307 1042 V C 1.149 177.277 176.094 0.056 0.000 1.069 1042 V CA 1.006 63.322 62.300 0.026 0.000 1.173 1042 V CB 0.940 32.772 31.823 0.014 0.000 0.925 1042 V HN 0.450 nan 8.190 nan 0.000 0.492 1043 T N 3.906 118.495 114.554 0.059 0.000 2.943 1043 T HA 0.299 4.656 4.350 0.012 0.000 0.284 1043 T C 0.557 175.347 174.700 0.149 0.000 1.015 1043 T CA 0.226 62.388 62.100 0.103 0.000 1.042 1043 T CB 0.996 69.914 68.868 0.083 0.000 1.055 1043 T HN 0.713 nan 8.240 nan 0.000 0.500 1044 Y N 1.589 121.952 120.300 0.106 0.000 2.165 1044 Y HA -0.123 4.434 4.550 0.011 0.000 0.286 1044 Y C 2.161 178.143 175.900 0.135 0.000 1.155 1044 Y CA 2.070 60.265 58.100 0.157 0.000 1.164 1044 Y CB -0.512 37.989 38.460 0.068 0.000 0.978 1044 Y HN 0.834 nan 8.280 nan 0.000 0.513 1045 E N 0.375 120.599 120.200 0.040 0.000 2.058 1045 E HA -0.203 4.154 4.350 0.012 0.000 0.194 1045 E C 2.110 178.657 176.600 -0.089 0.000 0.997 1045 E CA 1.612 57.983 56.400 -0.048 0.000 0.801 1045 E CB -0.190 29.544 29.700 0.056 0.000 0.746 1045 E HN 0.209 nan 8.360 nan 0.000 0.450 1046 K N 0.397 120.776 120.400 -0.034 0.000 2.057 1046 K HA -0.040 4.288 4.320 0.012 0.000 0.207 1046 K C 2.128 178.692 176.600 -0.059 0.000 1.049 1046 K CA 1.256 57.522 56.287 -0.034 0.000 0.931 1046 K CB -0.497 31.995 32.500 -0.014 0.000 0.714 1046 K HN 0.183 nan 8.250 nan 0.000 0.440 1047 A N 1.384 124.164 122.820 -0.066 0.000 1.877 1047 A HA -0.183 4.144 4.320 0.012 0.000 0.216 1047 A C 2.279 179.797 177.584 -0.111 0.000 1.186 1047 A CA 1.661 53.649 52.037 -0.082 0.000 0.620 1047 A CB -0.503 18.471 19.000 -0.042 0.000 0.822 1047 A HN 0.289 nan 8.150 nan 0.000 0.443 1048 R N -0.733 119.638 120.500 -0.215 0.000 2.091 1048 R HA -0.138 4.209 4.340 0.012 0.000 0.238 1048 R C 2.122 178.368 176.300 -0.090 0.000 1.136 1048 R CA 2.092 58.072 56.100 -0.200 0.000 0.959 1048 R CB -0.641 29.402 30.300 -0.429 0.000 0.856 1048 R HN 0.518 nan 8.270 nan 0.000 0.437 1049 T N 1.783 116.287 114.554 -0.083 0.000 2.684 1049 T HA -0.173 4.184 4.350 0.012 0.000 0.267 1049 T C 1.654 176.342 174.700 -0.019 0.000 1.036 1049 T CA 1.329 63.407 62.100 -0.037 0.000 1.148 1049 T CB -0.266 68.584 68.868 -0.030 0.000 0.863 1049 T HN 0.149 nan 8.240 nan 0.000 0.436 1050 L N 0.917 122.124 121.223 -0.026 0.000 2.056 1050 L HA 0.091 4.438 4.340 0.012 0.000 0.207 1050 L C 2.154 179.022 176.870 -0.003 0.000 1.078 1050 L CA 1.378 56.211 54.840 -0.012 0.000 0.749 1050 L CB -0.784 41.262 42.059 -0.022 0.000 0.901 1050 L HN 0.271 nan 8.230 nan 0.000 0.433 1051 I N -0.413 120.149 120.570 -0.014 0.000 2.163 1051 I HA -0.334 3.843 4.170 0.012 0.000 0.243 1051 I C 2.410 178.546 176.117 0.033 0.000 1.085 1051 I CA 1.606 62.911 61.300 0.009 0.000 1.347 1051 I CB -0.371 37.641 38.000 0.020 0.000 1.044 1051 I HN 0.337 nan 8.210 nan 0.000 0.408 1052 E N 0.726 120.941 120.200 0.025 0.000 2.097 1052 E HA -0.272 4.086 4.350 0.012 0.000 0.196 1052 E C 2.181 178.803 176.600 0.036 0.000 1.000 1052 E CA 1.390 57.807 56.400 0.030 0.000 0.804 1052 E CB -0.041 29.670 29.700 0.019 0.000 0.740 1052 E HN 0.442 nan 8.360 nan 0.000 0.454 1053 K N 0.155 120.580 120.400 0.042 0.000 2.057 1053 K HA -0.100 4.227 4.320 0.012 0.000 0.206 1053 K C 2.144 178.828 176.600 0.139 0.000 1.050 1053 K CA 1.151 57.481 56.287 0.071 0.000 0.935 1053 K CB 0.004 32.543 32.500 0.065 0.000 0.715 1053 K HN -0.014 nan 8.250 nan 0.000 0.439 1054 V N 1.062 121.046 119.914 0.117 0.000 2.427 1054 V HA -0.188 3.940 4.120 0.012 0.000 0.248 1054 V C 1.922 178.132 176.094 0.194 0.000 1.051 1054 V CA 1.661 64.058 62.300 0.162 0.000 1.048 1054 V CB -0.305 31.554 31.823 0.059 0.000 0.666 1054 V HN 0.230 nan 8.190 nan 0.000 0.456 1055 S N -0.344 115.421 115.700 0.108 0.000 2.465 1055 S HA -0.205 4.273 4.470 0.012 0.000 0.241 1055 S C 1.922 176.547 174.600 0.042 0.000 1.000 1055 S CA 0.881 59.129 58.200 0.080 0.000 0.964 1055 S CB -0.301 62.934 63.200 0.058 0.000 0.763 1055 S HN 0.559 nan 8.310 nan 0.000 0.512 1056 Q N -0.244 119.554 119.800 -0.004 0.000 2.364 1056 Q HA 0.077 4.425 4.340 0.012 0.000 0.207 1056 Q C -0.098 175.693 176.000 -0.347 0.000 0.970 1056 Q CA 0.847 56.530 55.803 -0.200 0.000 0.888 1056 Q CB -0.122 28.424 28.738 -0.321 0.000 0.951 1056 Q HN 0.609 nan 8.270 nan 0.000 0.469 1057 Y N -1.512 118.791 120.300 0.005 0.000 2.618 1057 Y HA 0.530 5.086 4.550 0.012 0.000 0.326 1057 Y C 1.600 177.506 175.900 0.010 0.000 1.168 1057 Y CA -0.743 57.359 58.100 0.004 0.000 1.269 1057 Y CB 0.747 39.205 38.460 -0.004 0.000 1.388 1057 Y HN -0.128 nan 8.280 nan 0.000 0.528 1058 G N 0.454 109.362 108.800 0.180 0.000 3.371 1058 G HA2 0.206 4.173 3.960 0.012 0.000 0.248 1058 G HA3 0.206 4.173 3.960 0.012 0.000 0.248 1058 G C -0.030 174.926 174.900 0.092 0.000 1.161 1058 G CA -0.161 45.005 45.100 0.110 0.000 0.796 1058 G HN 0.336 nan 8.290 nan 0.000 0.539 1059 L N 1.003 122.275 121.223 0.082 0.000 2.439 1059 L HA 0.254 4.602 4.340 0.012 0.000 0.269 1059 L C -1.842 175.043 176.870 0.025 0.000 1.179 1059 L CA -1.587 53.263 54.840 0.017 0.000 0.828 1059 L CB 1.291 43.327 42.059 -0.039 0.000 1.106 1059 L HN -0.025 nan 8.230 nan 0.000 0.467 1060 P HA 0.190 nan 4.420 nan 0.000 0.271 1060 P C -0.925 176.393 177.300 0.029 0.000 1.218 1060 P CA 0.132 63.292 63.100 0.101 0.000 0.780 1060 P CB 0.587 32.433 31.700 0.244 0.000 0.901 1061 I N 1.883 122.512 120.570 0.099 0.000 2.436 1061 I HA 0.320 4.498 4.170 0.012 0.000 0.289 1061 I C -0.532 175.626 176.117 0.067 0.000 1.010 1061 I CA -0.942 60.385 61.300 0.045 0.000 1.098 1061 I CB 1.960 39.989 38.000 0.047 0.000 1.266 1061 I HN -0.045 nan 8.210 nan 0.000 0.434 1062 V N 6.940 126.834 119.914 -0.033 0.000 2.555 1062 V HA 0.439 4.566 4.120 0.012 0.000 0.302 1062 V C -0.153 175.847 176.094 -0.156 0.000 1.038 1062 V CA -0.723 61.494 62.300 -0.140 0.000 0.887 1062 V CB 2.439 34.009 31.823 -0.421 0.000 0.991 1062 V HN 0.377 nan 8.190 nan 0.000 0.434 1063 V N 3.715 123.528 119.914 -0.167 0.000 2.417 1063 V HA 0.412 4.539 4.120 0.012 0.000 0.291 1063 V C -0.002 176.016 176.094 -0.128 0.000 1.024 1063 V CA -0.469 61.704 62.300 -0.211 0.000 0.861 1063 V CB 1.701 33.270 31.823 -0.423 0.000 0.985 1063 V HN 0.961 nan 8.190 nan 0.000 0.436 1064 E N 7.411 127.560 120.200 -0.085 0.000 2.121 1064 E HA 0.366 4.724 4.350 0.012 0.000 0.255 1064 E C -2.462 174.109 176.600 -0.048 0.000 0.906 1064 E CA -1.969 54.426 56.400 -0.009 0.000 0.745 1064 E CB 1.442 31.185 29.700 0.072 0.000 1.155 1064 E HN 0.474 nan 8.360 nan 0.000 0.424 1065 P HA -0.021 nan 4.420 nan 0.000 0.269 1065 P C 0.030 177.280 177.300 -0.083 0.000 1.209 1065 P CA 0.053 63.120 63.100 -0.056 0.000 0.776 1065 P CB 1.291 32.952 31.700 -0.065 0.000 0.876 1066 S N -0.691 114.981 115.700 -0.047 0.000 2.559 1066 S HA 0.238 4.715 4.470 0.012 0.000 0.226 1066 S C 0.123 174.700 174.600 -0.038 0.000 1.000 1066 S CA -0.288 57.895 58.200 -0.029 0.000 0.948 1066 S CB 0.170 63.371 63.200 0.002 0.000 0.870 1066 S HN 0.413 nan 8.310 nan 0.000 0.497 1067 D N 1.636 121.990 120.400 -0.075 0.000 2.736 1067 D HA 0.369 5.016 4.640 0.012 0.000 0.223 1067 D C -3.234 172.991 176.300 -0.126 0.000 1.231 1067 D CA -1.245 52.694 54.000 -0.102 0.000 0.818 1067 D CB 2.109 42.887 40.800 -0.037 0.000 1.587 1067 D HN -0.052 nan 8.370 nan 0.000 0.463 1068 P HA 0.185 nan 4.420 nan 0.000 0.267 1068 P C -0.857 176.488 177.300 0.075 0.000 1.209 1068 P CA 0.151 63.213 63.100 -0.064 0.000 0.763 1068 P CB 0.737 32.433 31.700 -0.006 0.000 0.816 1069 S N 1.586 117.418 115.700 0.220 0.000 2.579 1069 S HA 0.363 4.841 4.470 0.012 0.000 0.272 1069 S C 0.104 174.885 174.600 0.301 0.000 1.141 1069 S CA -0.796 57.525 58.200 0.201 0.000 0.843 1069 S CB 0.764 64.054 63.200 0.150 0.000 1.122 1069 S HN 0.579 nan 8.310 nan 0.000 0.468 1070 N N 0.874 119.600 118.700 0.043 0.000 2.204 1070 N HA 0.175 4.922 4.740 0.012 0.000 0.219 1070 N C 0.481 175.954 175.510 -0.061 0.000 1.151 1070 N CA -0.363 52.613 53.050 -0.123 0.000 0.867 1070 N CB 0.361 38.601 38.487 -0.411 0.000 1.043 1070 N HN 0.370 nan 8.380 nan 0.000 0.516 1071 V N -1.329 118.545 119.914 -0.066 0.000 3.083 1071 V HA 0.463 4.590 4.120 0.012 0.000 0.306 1071 V C 0.266 176.268 176.094 -0.153 0.000 1.077 1071 V CA -0.581 61.575 62.300 -0.239 0.000 1.073 1071 V CB 1.556 33.093 31.823 -0.477 0.000 1.081 1071 V HN -0.119 nan 8.190 nan 0.000 0.474 1072 V N 2.992 122.785 119.914 -0.201 0.000 2.495 1072 V HA 0.472 4.600 4.120 0.012 0.000 0.298 1072 V C -0.963 175.098 176.094 -0.054 0.000 1.031 1072 V CA -0.394 61.885 62.300 -0.034 0.000 0.871 1072 V CB 1.411 33.246 31.823 0.020 0.000 0.988 1072 V HN 0.852 nan 8.190 nan 0.000 0.432 1073 Y N 1.766 122.252 120.300 0.310 0.000 2.331 1073 Y HA 0.368 4.925 4.550 0.011 0.000 0.338 1073 Y C 0.398 176.455 175.900 0.262 0.000 0.992 1073 Y CA -0.668 57.616 58.100 0.306 0.000 1.121 1073 Y CB 1.461 40.107 38.460 0.311 0.000 1.184 1073 Y HN 0.566 nan 8.280 nan 0.000 0.469 1074 D N 4.494 125.094 120.400 0.334 0.000 2.558 1074 D HA 0.250 4.898 4.640 0.012 0.000 0.221 1074 D C -0.616 175.826 176.300 0.237 0.000 1.143 1074 D CA 0.138 54.267 54.000 0.214 0.000 1.010 1074 D CB -0.237 40.647 40.800 0.140 0.000 1.068 1074 D HN 0.358 nan 8.370 nan 0.000 0.511 1075 V N -0.593 119.519 119.914 0.329 0.000 3.145 1075 V HA 0.510 4.637 4.120 0.012 0.000 0.311 1075 V C 0.879 177.170 176.094 0.329 0.000 1.238 1075 V CA -0.648 61.820 62.300 0.279 0.000 1.066 1075 V CB 1.761 33.724 31.823 0.232 0.000 1.144 1075 V HN 0.005 nan 8.190 nan 0.000 0.465 1076 D N -1.161 119.361 120.400 0.205 0.000 2.213 1076 D HA 0.148 4.795 4.640 0.012 0.000 0.205 1076 D C -0.533 175.623 176.300 -0.240 0.000 0.961 1076 D CA 1.880 55.903 54.000 0.038 0.000 0.853 1076 D CB 0.337 41.172 40.800 0.059 0.000 0.967 1076 D HN 0.601 nan 8.370 nan 0.000 0.496 1077 Y N -0.947 119.365 120.300 0.020 0.000 2.609 1077 Y HA 0.408 4.963 4.550 0.008 0.000 0.336 1077 Y C -1.061 174.483 175.900 -0.592 0.000 1.129 1077 Y CA -1.090 56.765 58.100 -0.408 0.000 1.040 1077 Y CB 1.691 40.031 38.460 -0.199 0.000 1.310 1077 Y HN -0.302 nan 8.280 nan 0.000 0.460 1078 L N 2.620 123.535 121.223 -0.513 0.000 2.377 1078 L HA 0.605 4.952 4.340 0.012 0.000 0.270 1078 L C -1.980 174.968 176.870 0.130 0.000 0.991 1078 L CA -0.395 54.317 54.840 -0.213 0.000 0.851 1078 L CB 0.253 42.191 42.059 -0.202 0.000 1.218 1078 L HN 0.382 nan 8.230 nan 0.000 0.420 1079 F N 4.980 124.859 119.950 -0.118 0.000 2.391 1079 F HA 0.454 4.987 4.527 0.011 0.000 0.359 1079 F C 0.125 175.877 175.800 -0.080 0.000 1.122 1079 F CA -0.913 57.021 58.000 -0.109 0.000 1.120 1079 F CB 1.545 40.520 39.000 -0.043 0.000 1.142 1079 F HN 0.032 nan 8.300 nan 0.000 0.483 1080 V N 6.667 126.610 119.914 0.048 0.000 2.347 1080 V HA 0.346 4.473 4.120 0.012 0.000 0.280 1080 V C -2.219 173.877 176.094 0.003 0.000 1.021 1080 V CA -2.035 60.227 62.300 -0.063 0.000 0.847 1080 V CB 1.497 33.197 31.823 -0.206 0.000 0.990 1080 V HN 0.488 nan 8.190 nan 0.000 0.444 1081 P HA 0.324 nan 4.420 nan 0.000 0.278 1081 P C -0.418 176.959 177.300 0.128 0.000 1.238 1081 P CA -0.055 63.039 63.100 -0.011 0.000 0.794 1081 P CB 0.835 32.292 31.700 -0.406 0.000 0.955 1082 T N 1.408 116.045 114.554 0.138 0.000 2.928 1082 T HA 0.325 4.682 4.350 0.012 0.000 0.296 1082 T C -0.987 173.793 174.700 0.133 0.000 1.000 1082 T CA -0.591 61.595 62.100 0.142 0.000 0.989 1082 T CB 0.399 69.213 68.868 -0.089 0.000 1.005 1082 T HN -0.040 nan 8.240 nan 0.000 0.442 1083 V N 8.186 128.189 119.914 0.149 0.000 2.313 1083 V HA 0.211 4.338 4.120 0.012 0.000 0.252 1083 V C 1.842 177.994 176.094 0.096 0.000 1.112 1083 V CA -0.130 62.229 62.300 0.097 0.000 0.984 1083 V CB -0.068 31.773 31.823 0.030 0.000 1.157 1083 V HN 0.921 nan 8.190 nan 0.000 0.493 1084 L N 3.141 124.424 121.223 0.101 0.000 2.129 1084 L HA -0.154 4.194 4.340 0.012 0.000 0.212 1084 L C 1.986 178.876 176.870 0.033 0.000 1.087 1084 L CA 1.515 56.437 54.840 0.136 0.000 0.757 1084 L CB -0.264 41.900 42.059 0.175 0.000 0.896 1084 L HN 0.888 nan 8.230 nan 0.000 0.434 1085 N N -1.114 117.446 118.700 -0.233 0.000 2.321 1085 N HA -0.012 4.735 4.740 0.012 0.000 0.242 1085 N C 0.109 175.510 175.510 -0.182 0.000 1.141 1085 N CA -0.110 52.661 53.050 -0.466 0.000 0.864 1085 N CB 0.380 38.319 38.487 -0.913 0.000 1.100 1085 N HN -0.011 nan 8.380 nan 0.000 0.510 1086 S N -0.349 115.322 115.700 -0.048 0.000 2.565 1086 S HA 0.520 4.997 4.470 0.012 0.000 0.276 1086 S C 1.118 175.748 174.600 0.050 0.000 1.326 1086 S CA -0.147 58.045 58.200 -0.013 0.000 1.045 1086 S CB 0.988 64.234 63.200 0.077 0.000 0.918 1086 S HN 0.414 nan 8.310 nan 0.000 0.505 1087 A N 2.953 125.796 122.820 0.038 0.000 2.169 1087 A HA 0.183 4.510 4.320 0.012 0.000 0.212 1087 A C 0.626 178.270 177.584 0.100 0.000 1.153 1087 A CA 0.281 52.357 52.037 0.065 0.000 0.756 1087 A CB -0.132 18.891 19.000 0.039 0.000 0.813 1087 A HN 0.784 nan 8.150 nan 0.000 0.471 1088 D N -0.707 119.781 120.400 0.147 0.000 2.349 1088 D HA 0.420 5.068 4.640 0.012 0.000 0.232 1088 D C 1.304 177.731 176.300 0.212 0.000 1.071 1088 D CA 0.243 54.362 54.000 0.198 0.000 0.832 1088 D CB 1.395 42.382 40.800 0.312 0.000 1.086 1088 D HN 0.025 nan 8.370 nan 0.000 0.504 1089 G N 3.301 112.183 108.800 0.136 0.000 2.479 1089 G HA2 -0.294 3.673 3.960 0.012 0.000 0.220 1089 G HA3 -0.294 3.673 3.960 0.012 0.000 0.220 1089 G C 1.217 176.169 174.900 0.087 0.000 1.115 1089 G CA 0.489 45.656 45.100 0.112 0.000 0.757 1089 G HN 0.524 nan 8.290 nan 0.000 0.560 1090 D N -0.450 119.971 120.400 0.036 0.000 2.218 1090 D HA -0.097 4.551 4.640 0.012 0.000 0.204 1090 D C 1.662 177.822 176.300 -0.233 0.000 0.976 1090 D CA 0.672 54.592 54.000 -0.134 0.000 0.853 1090 D CB -0.172 40.473 40.800 -0.258 0.000 0.939 1090 D HN 0.567 nan 8.370 nan 0.000 0.481 1091 W N -0.334 121.002 121.300 0.059 0.000 3.290 1091 W HA 0.340 5.007 4.660 0.011 0.000 0.287 1091 W C 1.597 178.201 176.519 0.142 0.000 1.288 1091 W CA -0.261 57.124 57.345 0.067 0.000 1.725 1091 W CB 0.205 29.666 29.460 0.002 0.000 1.103 1091 W HN 0.012 nan 8.180 nan 0.000 0.670 1092 I N -1.278 119.447 120.570 0.258 0.000 3.443 1092 I HA 0.013 4.191 4.170 0.012 0.000 0.277 1092 I C 2.145 178.186 176.117 -0.126 0.000 1.169 1092 I CA 1.478 62.835 61.300 0.095 0.000 1.419 1092 I CB -0.200 37.865 38.000 0.109 0.000 1.331 1092 I HN -0.107 nan 8.210 nan 0.000 0.458 1093 T N -3.284 111.306 114.554 0.060 0.000 3.029 1093 T HA 0.221 4.578 4.350 0.012 0.000 0.256 1093 T C 1.724 176.542 174.700 0.197 0.000 0.914 1093 T CA 0.551 62.687 62.100 0.061 0.000 0.880 1093 T CB 0.020 68.878 68.868 -0.017 0.000 1.246 1093 T HN 0.202 nan 8.240 nan 0.000 0.523 1094 G N 2.330 111.204 108.800 0.124 0.000 2.453 1094 G HA2 -0.118 3.849 3.960 0.012 0.000 0.215 1094 G HA3 -0.118 3.849 3.960 0.012 0.000 0.215 1094 G C 1.556 176.456 174.900 -0.001 0.000 1.201 1094 G CA 0.802 45.923 45.100 0.035 0.000 0.784 1094 G HN 0.520 nan 8.290 nan 0.000 0.545 1095 K N -0.208 120.128 120.400 -0.107 0.000 2.147 1095 K HA -0.070 4.257 4.320 0.012 0.000 0.205 1095 K C 2.210 178.714 176.600 -0.159 0.000 1.049 1095 K CA 1.094 57.235 56.287 -0.243 0.000 0.936 1095 K CB -0.233 31.965 32.500 -0.502 0.000 0.722 1095 K HN 0.485 nan 8.250 nan 0.000 0.446 1096 H N -0.114 118.986 119.070 0.049 0.000 2.389 1096 H HA -0.028 4.535 4.556 0.012 0.000 0.299 1096 H C 2.138 177.638 175.328 0.287 0.000 1.081 1096 H CA 1.248 57.432 56.048 0.228 0.000 1.345 1096 H CB 0.000 29.866 29.762 0.174 0.000 1.393 1096 H HN 0.240 nan 8.280 nan 0.000 0.520 1097 A N 1.366 124.343 122.820 0.261 0.000 1.930 1097 A HA -0.176 4.151 4.320 0.012 0.000 0.217 1097 A C 2.362 180.036 177.584 0.150 0.000 1.175 1097 A CA 1.233 53.379 52.037 0.182 0.000 0.627 1097 A CB -0.394 18.671 19.000 0.109 0.000 0.815 1097 A HN 0.409 nan 8.150 nan 0.000 0.443 1098 Q N -2.020 117.849 119.800 0.115 0.000 2.124 1098 Q HA -0.219 4.129 4.340 0.012 0.000 0.202 1098 Q C 1.871 177.967 176.000 0.160 0.000 0.977 1098 Q CA 1.591 57.440 55.803 0.077 0.000 0.850 1098 Q CB -0.273 28.473 28.738 0.013 0.000 0.901 1098 Q HN 0.892 nan 8.270 nan 0.000 0.429 1099 W N 0.585 121.889 121.300 0.007 0.000 2.358 1099 W HA -0.174 4.493 4.660 0.011 0.000 0.303 1099 W C 1.771 178.348 176.519 0.097 0.000 1.208 1099 W CA 1.136 58.517 57.345 0.060 0.000 1.274 1099 W CB -0.458 29.054 29.460 0.087 0.000 1.138 1099 W HN -0.148 nan 8.180 nan 0.000 0.515 1100 V N 1.302 121.285 119.914 0.115 0.000 2.358 1100 V HA -0.264 3.863 4.120 0.012 0.000 0.246 1100 V C 2.482 178.585 176.094 0.016 0.000 1.047 1100 V CA 2.295 64.576 62.300 -0.032 0.000 1.035 1100 V CB -1.018 30.906 31.823 0.168 0.000 0.658 1100 V HN 0.062 nan 8.190 nan 0.000 0.452 1101 R N 0.355 120.909 120.500 0.091 0.000 2.127 1101 R HA -0.107 4.240 4.340 0.012 0.000 0.238 1101 R C 1.996 178.299 176.300 0.005 0.000 1.134 1101 R CA 1.793 57.942 56.100 0.082 0.000 0.975 1101 R CB -0.634 29.665 30.300 -0.003 0.000 0.865 1101 R HN 0.490 nan 8.270 nan 0.000 0.447 1102 M N -0.589 118.965 119.600 -0.075 0.000 2.557 1102 M HA -0.077 4.411 4.480 0.012 0.000 0.259 1102 M C 0.577 176.578 176.300 -0.498 0.000 1.086 1102 M CA 1.119 56.274 55.300 -0.241 0.000 1.096 1102 M CB 0.074 32.526 32.600 -0.248 0.000 1.424 1102 M HN 0.227 nan 8.290 nan 0.000 0.488 1103 H N -2.537 116.320 119.070 -0.355 0.000 2.581 1103 H HA 0.079 4.643 4.556 0.014 0.000 0.275 1103 H C 0.790 175.995 175.328 -0.205 0.000 1.126 1103 H CA -0.092 55.706 56.048 -0.416 0.000 1.097 1103 H CB 0.265 29.425 29.762 -1.003 0.000 1.626 1103 H HN 0.305 nan 8.280 nan 0.000 0.565 1104 Y N 2.350 122.577 120.300 -0.122 0.000 2.315 1104 Y HA -0.185 4.373 4.550 0.015 0.000 0.288 1104 Y C 2.042 177.914 175.900 -0.046 0.000 1.154 1104 Y CA 1.282 59.344 58.100 -0.064 0.000 1.229 1104 Y CB 0.402 38.825 38.460 -0.062 0.000 0.980 1104 Y HN 0.114 nan 8.280 nan 0.000 0.540 1105 E N -0.533 119.690 120.200 0.037 0.000 2.347 1105 E HA -0.121 4.236 4.350 0.012 0.000 0.196 1105 E C 0.196 176.774 176.600 -0.037 0.000 1.008 1105 E CA 0.712 57.114 56.400 0.004 0.000 0.852 1105 E CB -0.140 29.556 29.700 -0.007 0.000 0.783 1105 E HN 0.271 nan 8.360 nan 0.000 0.505 1106 N N 0.080 118.751 118.700 -0.047 0.000 2.732 1106 N HA 0.103 4.850 4.740 0.012 0.000 0.235 1106 N C 0.381 175.884 175.510 -0.012 0.000 1.466 1106 N CA -0.011 53.021 53.050 -0.031 0.000 0.751 1106 N CB 0.020 38.505 38.487 -0.002 0.000 1.317 1106 N HN -0.047 nan 8.380 nan 0.000 0.525 1107 L N 0.229 121.408 121.223 -0.073 0.000 2.141 1107 L HA -0.093 4.254 4.340 0.012 0.000 0.209 1107 L C 2.347 179.217 176.870 0.001 0.000 1.094 1107 L CA 1.030 55.848 54.840 -0.035 0.000 0.763 1107 L CB -0.008 41.953 42.059 -0.164 0.000 0.908 1107 L HN 0.523 nan 8.230 nan 0.000 0.437 1108 Q N 0.884 120.668 119.800 -0.027 0.000 2.050 1108 Q HA -0.286 4.061 4.340 0.012 0.000 0.202 1108 Q C 2.256 178.252 176.000 -0.006 0.000 0.980 1108 Q CA 1.950 57.739 55.803 -0.024 0.000 0.840 1108 Q CB 0.034 28.756 28.738 -0.027 0.000 0.898 1108 Q HN 0.374 nan 8.270 nan 0.000 0.424 1109 K N -0.564 119.847 120.400 0.019 0.000 2.025 1109 K HA -0.172 4.155 4.320 0.012 0.000 0.207 1109 K C 1.970 178.605 176.600 0.058 0.000 1.049 1109 K CA 1.266 57.572 56.287 0.032 0.000 0.933 1109 K CB -0.352 32.174 32.500 0.043 0.000 0.714 1109 K HN 0.218 nan 8.250 nan 0.000 0.438 1110 F N 2.117 122.005 119.950 -0.105 0.000 2.126 1110 F HA -0.186 4.352 4.527 0.017 0.000 0.299 1110 F C 2.074 177.765 175.800 -0.182 0.000 1.096 1110 F CA 1.838 59.719 58.000 -0.199 0.000 1.255 1110 F CB -0.777 38.045 39.000 -0.297 0.000 0.997 1110 F HN 0.022 nan 8.300 nan 0.000 0.479 1111 T N 0.206 114.655 114.554 -0.175 0.000 2.720 1111 T HA -0.207 4.151 4.350 0.012 0.000 0.268 1111 T C 1.757 176.345 174.700 -0.187 0.000 1.037 1111 T CA 1.864 63.822 62.100 -0.237 0.000 1.144 1111 T CB -0.297 68.503 68.868 -0.113 0.000 0.864 1111 T HN 0.407 nan 8.240 nan 0.000 0.444 1112 E N 0.319 120.454 120.200 -0.108 0.000 2.150 1112 E HA -0.012 4.345 4.350 0.012 0.000 0.193 1112 E C 2.122 178.687 176.600 -0.059 0.000 0.985 1112 E CA 0.715 57.076 56.400 -0.065 0.000 0.814 1112 E CB -0.180 29.500 29.700 -0.034 0.000 0.752 1112 E HN 0.503 nan 8.360 nan 0.000 0.466 1113 I N 0.924 121.443 120.570 -0.086 0.000 2.286 1113 I HA -0.235 3.943 4.170 0.012 0.000 0.245 1113 I C 2.335 178.442 176.117 -0.017 0.000 1.104 1113 I CA 0.891 62.181 61.300 -0.016 0.000 1.397 1113 I CB -0.167 37.845 38.000 0.020 0.000 1.072 1113 I HN 0.090 nan 8.210 nan 0.000 0.417 1114 I N 0.797 121.233 120.570 -0.224 0.000 2.208 1114 I HA -0.295 3.882 4.170 0.012 0.000 0.245 1114 I C 2.378 178.460 176.117 -0.058 0.000 1.097 1114 I CA 1.622 62.804 61.300 -0.197 0.000 1.363 1114 I CB -0.398 37.361 38.000 -0.402 0.000 1.051 1114 I HN 0.268 nan 8.210 nan 0.000 0.413 1115 E N 0.553 120.716 120.200 -0.062 0.000 2.204 1115 E HA -0.112 4.246 4.350 0.012 0.000 0.194 1115 E C 1.242 177.868 176.600 0.044 0.000 0.989 1115 E CA 0.852 57.246 56.400 -0.010 0.000 0.824 1115 E CB -0.027 29.660 29.700 -0.022 0.000 0.756 1115 E HN 0.538 nan 8.360 nan 0.000 0.477 1116 S N 0.669 116.410 115.700 0.069 0.000 2.617 1116 S HA 0.054 4.532 4.470 0.012 0.000 0.259 1116 S C 1.042 175.758 174.600 0.194 0.000 1.301 1116 S CA -0.648 57.627 58.200 0.124 0.000 0.984 1116 S CB 1.056 64.335 63.200 0.132 0.000 0.954 1116 S HN -0.055 nan 8.310 nan 0.000 0.572 1117 E N -0.148 120.200 120.200 0.247 0.000 2.338 1117 E HA -0.031 4.326 4.350 0.012 0.000 0.197 1117 E C 1.310 178.186 176.600 0.460 0.000 1.007 1117 E CA 0.319 56.935 56.400 0.360 0.000 0.849 1117 E CB -0.429 29.523 29.700 0.421 0.000 0.774 1117 E HN 0.765 nan 8.360 nan 0.000 0.506 1118 F N 1.250 121.329 119.950 0.215 0.000 2.120 1118 F HA -0.142 4.390 4.527 0.008 0.000 0.300 1118 F C 1.056 177.057 175.800 0.335 0.000 1.095 1118 F CA 1.071 59.196 58.000 0.208 0.000 1.249 1118 F CB 0.152 39.225 39.000 0.122 0.000 0.995 1118 F HN -0.180 nan 8.300 nan 0.000 0.480 1119 I N 1.800 122.517 120.570 0.245 0.000 2.359 1119 I HA 0.220 4.397 4.170 0.012 0.000 0.294 1119 I C -0.676 175.465 176.117 0.040 0.000 0.987 1119 I CA -0.663 60.712 61.300 0.125 0.000 1.225 1119 I CB 1.185 39.309 38.000 0.206 0.000 1.366 1119 I HN 0.002 nan 8.210 nan 0.000 0.466 1120 Q N 6.272 126.007 119.800 -0.108 0.000 2.323 1120 Q HA 0.500 4.848 4.340 0.012 0.000 0.271 1120 Q C -0.887 174.911 176.000 -0.337 0.000 1.048 1120 Q CA -0.784 54.778 55.803 -0.402 0.000 0.792 1120 Q CB 3.217 31.258 28.738 -1.162 0.000 1.280 1120 Q HN 0.433 nan 8.270 nan 0.000 0.441 1121 I N 1.761 122.198 120.570 -0.221 0.000 2.365 1121 I HA 0.230 4.407 4.170 0.012 0.000 0.291 1121 I C 0.444 176.456 176.117 -0.175 0.000 1.004 1121 I CA -0.236 60.993 61.300 -0.119 0.000 1.311 1121 I CB 0.740 38.724 38.000 -0.027 0.000 1.401 1121 I HN 0.482 nan 8.210 nan 0.000 0.491 1122 E N 4.304 124.459 120.200 -0.074 0.000 2.109 1122 E HA 0.393 4.750 4.350 0.012 0.000 0.278 1122 E C 0.358 177.033 176.600 0.125 0.000 0.954 1122 E CA -0.463 55.928 56.400 -0.016 0.000 0.779 1122 E CB 1.520 31.328 29.700 0.179 0.000 1.093 1122 E HN 0.783 nan 8.360 nan 0.000 0.401 1123 G N 3.521 112.357 108.800 0.060 0.000 2.621 1123 G HA2 0.078 4.045 3.960 0.012 0.000 0.306 1123 G HA3 0.078 4.045 3.960 0.012 0.000 0.306 1123 G C -0.660 174.321 174.900 0.135 0.000 0.893 1123 G CA -0.149 45.020 45.100 0.115 0.000 1.486 1123 G HN 0.389 nan 8.290 nan 0.000 0.477 1124 Y N 1.393 121.685 120.300 -0.013 0.000 2.346 1124 Y HA 0.361 4.918 4.550 0.011 0.000 0.330 1124 Y C 0.852 176.703 175.900 -0.082 0.000 1.178 1124 Y CA -0.088 57.972 58.100 -0.068 0.000 1.331 1124 Y CB 1.201 39.565 38.460 -0.161 0.000 1.253 1124 Y HN 0.326 nan 8.280 nan 0.000 0.529 1125 I N 4.431 124.992 120.570 -0.015 0.000 2.521 1125 I HA 0.198 4.375 4.170 0.012 0.000 0.277 1125 I C -1.218 174.806 176.117 -0.155 0.000 1.054 1125 I CA -0.675 60.559 61.300 -0.110 0.000 1.117 1125 I CB 1.047 38.989 38.000 -0.096 0.000 1.217 1125 I HN 0.168 nan 8.210 nan 0.000 0.469 1126 V N 7.222 127.037 119.914 -0.164 0.000 2.432 1126 V HA 0.224 4.351 4.120 0.012 0.000 0.271 1126 V C 0.814 176.729 176.094 -0.298 0.000 1.046 1126 V CA 0.053 62.234 62.300 -0.198 0.000 0.945 1126 V CB 1.341 33.069 31.823 -0.159 0.000 0.992 1126 V HN 0.648 nan 8.190 nan 0.000 0.471 1127 L N 3.130 124.075 121.223 -0.463 0.000 2.966 1127 L HA 0.351 4.698 4.340 0.012 0.000 0.262 1127 L C 0.732 177.368 176.870 -0.390 0.000 1.165 1127 L CA 0.005 54.507 54.840 -0.563 0.000 0.978 1127 L CB 0.241 41.697 42.059 -1.006 0.000 1.337 1127 L HN 0.589 nan 8.230 nan 0.000 0.563 1128 N N 2.028 120.590 118.700 -0.230 0.000 2.558 1128 N HA 0.167 4.915 4.740 0.012 0.000 0.233 1128 N C -1.574 173.915 175.510 -0.035 0.000 1.038 1128 N CA -2.263 50.783 53.050 -0.007 0.000 0.934 1128 N CB 1.213 39.758 38.487 0.097 0.000 1.175 1128 N HN -0.111 nan 8.380 nan 0.000 0.512 1129 P HA -0.127 nan 4.420 nan 0.000 0.219 1129 P C 0.389 177.675 177.300 -0.024 0.000 1.146 1129 P CA 0.978 64.056 63.100 -0.037 0.000 0.808 1129 P CB 0.431 32.118 31.700 -0.022 0.000 0.779 1130 D N 0.316 120.716 120.400 0.001 0.000 2.336 1130 D HA -0.013 4.634 4.640 0.012 0.000 0.229 1130 D C 0.273 176.572 176.300 -0.002 0.000 1.061 1130 D CA -0.007 53.995 54.000 0.004 0.000 0.875 1130 D CB -0.242 40.571 40.800 0.022 0.000 0.904 1130 D HN 0.166 nan 8.370 nan 0.000 0.525 1131 S N -1.539 114.152 115.700 -0.015 0.000 2.616 1131 S HA 0.610 5.087 4.470 0.012 0.000 0.277 1131 S C 1.369 175.937 174.600 -0.053 0.000 1.234 1131 S CA -0.268 57.918 58.200 -0.023 0.000 1.028 1131 S CB 1.911 65.098 63.200 -0.023 0.000 0.988 1131 S HN 0.039 nan 8.310 nan 0.000 0.522 1132 A N 1.676 124.464 122.820 -0.052 0.000 1.969 1132 A HA 0.024 4.352 4.320 0.012 0.000 0.218 1132 A C 2.103 179.613 177.584 -0.124 0.000 1.169 1132 A CA 1.322 53.317 52.037 -0.071 0.000 0.635 1132 A CB -1.103 17.866 19.000 -0.052 0.000 0.810 1132 A HN 1.008 nan 8.150 nan 0.000 0.445 1133 V N -0.110 119.723 119.914 -0.134 0.000 2.343 1133 V HA -0.188 3.940 4.120 0.012 0.000 0.247 1133 V C 2.770 178.699 176.094 -0.275 0.000 1.051 1133 V CA 2.350 64.521 62.300 -0.216 0.000 1.036 1133 V CB -0.732 30.987 31.823 -0.173 0.000 0.654 1133 V HN 0.588 nan 8.190 nan 0.000 0.451 1134 A N -0.174 122.528 122.820 -0.196 0.000 1.933 1134 A HA -0.200 4.127 4.320 0.012 0.000 0.218 1134 A C 2.310 179.771 177.584 -0.206 0.000 1.175 1134 A CA 1.845 53.762 52.037 -0.199 0.000 0.628 1134 A CB -0.534 18.383 19.000 -0.138 0.000 0.814 1134 A HN 0.600 nan 8.150 nan 0.000 0.444 1135 R N -0.813 119.588 120.500 -0.165 0.000 2.057 1135 R HA -0.046 4.301 4.340 0.012 0.000 0.229 1135 R C 2.060 178.254 176.300 -0.176 0.000 1.136 1135 R CA 1.418 57.437 56.100 -0.135 0.000 0.952 1135 R CB -0.608 29.640 30.300 -0.086 0.000 0.848 1135 R HN 0.371 nan 8.270 nan 0.000 0.430 1136 V N 1.022 120.800 119.914 -0.226 0.000 2.407 1136 V HA -0.208 3.919 4.120 0.012 0.000 0.248 1136 V C 2.314 178.066 176.094 -0.570 0.000 1.055 1136 V CA 2.268 64.413 62.300 -0.258 0.000 1.049 1136 V CB -0.634 31.048 31.823 -0.236 0.000 0.662 1136 V HN 0.568 nan 8.190 nan 0.000 0.455 1137 T N -3.812 110.221 114.554 -0.869 0.000 3.107 1137 T HA 0.049 4.406 4.350 0.012 0.000 0.249 1137 T C 0.782 175.112 174.700 -0.615 0.000 1.096 1137 T CA -0.162 61.133 62.100 -1.341 0.000 1.012 1137 T CB -0.064 68.102 68.868 -1.169 0.000 0.977 1137 T HN 0.404 nan 8.240 nan 0.000 0.527 1138 K N 0.474 120.678 120.400 -0.328 0.000 3.071 1138 K HA -0.127 4.201 4.320 0.012 0.000 0.265 1138 K C 0.371 176.883 176.600 -0.146 0.000 1.060 1138 K CA 0.772 56.966 56.287 -0.154 0.000 0.767 1138 K CB -2.899 29.571 32.500 -0.049 0.000 1.241 1138 K HN 0.809 nan 8.250 nan 0.000 0.486 1139 A N 0.690 123.391 122.820 -0.197 0.000 2.462 1139 A HA 0.328 4.655 4.320 0.012 0.000 0.243 1139 A C 0.906 178.409 177.584 -0.135 0.000 1.076 1139 A CA -0.210 51.720 52.037 -0.177 0.000 0.773 1139 A CB 0.177 19.052 19.000 -0.208 0.000 1.010 1139 A HN 0.347 nan 8.150 nan 0.000 0.493 1140 L N 3.234 124.375 121.223 -0.136 0.000 2.422 1140 L HA 0.086 4.433 4.340 0.012 0.000 0.256 1140 L C 0.567 177.360 176.870 -0.128 0.000 1.202 1140 L CA -0.617 54.164 54.840 -0.099 0.000 1.119 1140 L CB -0.136 41.886 42.059 -0.062 0.000 1.383 1140 L HN 0.919 nan 8.230 nan 0.000 0.411 1141 C N -0.200 119.029 119.300 -0.119 0.000 2.432 1141 C HA -0.077 4.391 4.460 0.012 0.000 0.280 1141 C C 1.481 176.423 174.990 -0.080 0.000 1.353 1141 C CA 0.052 58.994 59.018 -0.128 0.000 1.766 1141 C CB -0.897 26.775 27.740 -0.114 0.000 1.924 1141 C HN 0.689 nan 8.230 nan 0.000 0.509 1142 N N 2.612 121.285 118.700 -0.045 0.000 3.124 1142 N HA 0.324 5.072 4.740 0.012 0.000 0.284 1142 N C -0.451 175.059 175.510 0.000 0.000 1.209 1142 N CA 0.392 53.434 53.050 -0.015 0.000 1.149 1142 N CB -0.027 38.457 38.487 -0.005 0.000 1.434 1142 N HN 0.681 nan 8.380 nan 0.000 0.529 1143 I N -2.387 118.183 120.570 -0.000 0.000 2.730 1143 I HA 0.529 4.706 4.170 0.012 0.000 0.298 1143 I C -0.325 175.810 176.117 0.031 0.000 1.089 1143 I CA -1.251 60.067 61.300 0.030 0.000 1.041 1143 I CB 1.983 40.016 38.000 0.055 0.000 1.235 1143 I HN -0.116 nan 8.210 nan 0.000 0.423 1144 D N 3.644 124.067 120.400 0.039 0.000 2.433 1144 D HA 0.144 4.791 4.640 0.012 0.000 0.255 1144 D C 0.927 177.249 176.300 0.037 0.000 1.226 1144 D CA -0.575 53.444 54.000 0.032 0.000 1.015 1144 D CB 0.788 41.602 40.800 0.024 0.000 1.091 1144 D HN 0.785 nan 8.370 nan 0.000 0.527 1145 K N -0.385 120.031 120.400 0.026 0.000 2.097 1145 K HA -0.186 4.141 4.320 0.012 0.000 0.206 1145 K C 1.359 177.973 176.600 0.024 0.000 1.049 1145 K CA 1.141 57.442 56.287 0.023 0.000 0.933 1145 K CB -0.234 32.266 32.500 0.000 0.000 0.717 1145 K HN 0.248 nan 8.250 nan 0.000 0.442 1146 E N 1.166 121.377 120.200 0.018 0.000 2.110 1146 E HA -0.136 4.221 4.350 0.012 0.000 0.193 1146 E C 1.833 178.449 176.600 0.026 0.000 0.988 1146 E CA 0.872 57.280 56.400 0.013 0.000 0.804 1146 E CB -0.208 29.494 29.700 0.004 0.000 0.745 1146 E HN 0.236 nan 8.360 nan 0.000 0.458 1147 L N 0.231 121.482 121.223 0.047 0.000 2.109 1147 L HA 0.064 4.412 4.340 0.012 0.000 0.207 1147 L C 2.002 178.981 176.870 0.182 0.000 1.086 1147 L CA 1.763 56.653 54.840 0.082 0.000 0.760 1147 L CB -0.795 41.326 42.059 0.104 0.000 0.910 1147 L HN 0.099 nan 8.230 nan 0.000 0.437 1148 A N -0.303 122.606 122.820 0.148 0.000 1.902 1148 A HA -0.124 4.203 4.320 0.012 0.000 0.217 1148 A C 2.441 180.105 177.584 0.133 0.000 1.181 1148 A CA 1.801 53.924 52.037 0.144 0.000 0.623 1148 A CB -1.160 17.877 19.000 0.061 0.000 0.818 1148 A HN 0.547 nan 8.150 nan 0.000 0.443 1149 A N -0.808 122.059 122.820 0.079 0.000 1.972 1149 A HA -0.033 4.295 4.320 0.012 0.000 0.219 1149 A C 2.402 180.010 177.584 0.041 0.000 1.169 1149 A CA 1.954 54.021 52.037 0.051 0.000 0.635 1149 A CB -0.689 18.325 19.000 0.023 0.000 0.810 1149 A HN 0.441 nan 8.150 nan 0.000 0.446 1150 S N -1.624 114.095 115.700 0.032 0.000 2.383 1150 S HA -0.098 4.379 4.470 0.012 0.000 0.227 1150 S C 1.752 176.320 174.600 -0.053 0.000 1.026 1150 S CA 1.199 59.376 58.200 -0.039 0.000 0.981 1150 S CB -0.501 62.643 63.200 -0.092 0.000 0.818 1150 S HN 0.687 nan 8.310 nan 0.000 0.472 1151 Y N 1.726 122.004 120.300 -0.036 0.000 2.242 1151 Y HA -0.100 4.457 4.550 0.011 0.000 0.291 1151 Y C 2.602 178.477 175.900 -0.042 0.000 1.137 1151 Y CA 0.820 58.896 58.100 -0.040 0.000 1.181 1151 Y CB -0.509 37.939 38.460 -0.019 0.000 0.989 1151 Y HN 0.272 nan 8.280 nan 0.000 0.527 1152 A N 0.090 122.992 122.820 0.136 0.000 1.883 1152 A HA -0.194 4.133 4.320 0.012 0.000 0.217 1152 A C 2.206 179.801 177.584 0.019 0.000 1.186 1152 A CA 1.649 53.728 52.037 0.070 0.000 0.624 1152 A CB -1.105 17.930 19.000 0.058 0.000 0.822 1152 A HN 0.484 nan 8.150 nan 0.000 0.444 1153 L N -0.520 120.699 121.223 -0.007 0.000 2.131 1153 L HA -0.167 4.181 4.340 0.012 0.000 0.210 1153 L C 2.523 179.334 176.870 -0.099 0.000 1.092 1153 L CA 0.948 55.761 54.840 -0.045 0.000 0.759 1153 L CB -0.442 41.586 42.059 -0.052 0.000 0.903 1153 L HN 0.270 nan 8.230 nan 0.000 0.435 1154 V N -0.031 119.801 119.914 -0.137 0.000 2.343 1154 V HA -0.215 3.913 4.120 0.012 0.000 0.247 1154 V C 2.601 178.495 176.094 -0.333 0.000 1.051 1154 V CA 2.017 64.148 62.300 -0.281 0.000 1.036 1154 V CB -1.148 30.489 31.823 -0.310 0.000 0.654 1154 V HN 0.571 nan 8.190 nan 0.000 0.451 1155 G N -0.824 107.898 108.800 -0.130 0.000 2.421 1155 G HA2 -0.296 3.672 3.960 0.012 0.000 0.216 1155 G HA3 -0.296 3.672 3.960 0.012 0.000 0.216 1155 G C 1.564 176.474 174.900 0.016 0.000 1.171 1155 G CA 1.032 46.132 45.100 -0.001 0.000 0.775 1155 G HN 0.570 nan 8.290 nan 0.000 0.543 1156 E N -0.060 120.134 120.200 -0.010 0.000 2.046 1156 E HA -0.080 4.277 4.350 0.012 0.000 0.190 1156 E C 2.331 178.926 176.600 -0.008 0.000 0.982 1156 E CA 0.747 57.149 56.400 0.003 0.000 0.800 1156 E CB 0.063 29.762 29.700 -0.001 0.000 0.756 1156 E HN 0.143 nan 8.360 nan 0.000 0.449 1157 K N 0.241 120.613 120.400 -0.047 0.000 2.137 1157 K HA 0.016 4.344 4.320 0.012 0.000 0.202 1157 K C 2.230 178.796 176.600 -0.057 0.000 1.052 1157 K CA 0.627 56.885 56.287 -0.048 0.000 0.961 1157 K CB -0.024 32.440 32.500 -0.060 0.000 0.741 1157 K HN 0.272 nan 8.250 nan 0.000 0.452 1158 L N -0.827 120.308 121.223 -0.146 0.000 2.298 1158 L HA 0.083 4.431 4.340 0.012 0.000 0.209 1158 L C 1.375 178.292 176.870 0.078 0.000 1.084 1158 L CA 0.514 55.259 54.840 -0.158 0.000 0.816 1158 L CB -0.067 41.734 42.059 -0.430 0.000 0.967 1158 L HN -0.042 nan 8.230 nan 0.000 0.460 1159 F N -0.332 119.618 119.950 -0.001 0.000 2.678 1159 F HA 0.208 4.741 4.527 0.011 0.000 0.305 1159 F C 0.731 176.528 175.800 -0.004 0.000 1.090 1159 F CA -1.195 56.803 58.000 -0.003 0.000 1.272 1159 F CB -1.175 37.823 39.000 -0.004 0.000 1.060 1159 F HN 0.075 nan 8.300 nan 0.000 0.576 1160 N N 0.933 119.729 118.700 0.159 0.000 2.721 1160 N HA -0.217 4.530 4.740 0.012 0.000 0.249 1160 N C -0.594 174.964 175.510 0.079 0.000 1.072 1160 N CA -0.023 53.081 53.050 0.090 0.000 0.710 1160 N CB -1.333 37.198 38.487 0.073 0.000 0.993 1160 N HN 0.192 nan 8.380 nan 0.000 0.547 1161 L N 0.618 121.896 121.223 0.091 0.000 2.426 1161 L HA 0.160 4.507 4.340 0.012 0.000 0.271 1161 L C -0.596 176.279 176.870 0.010 0.000 1.169 1161 L CA -1.305 53.562 54.840 0.046 0.000 0.836 1161 L CB 0.382 42.477 42.059 0.059 0.000 1.112 1161 L HN 0.019 nan 8.230 nan 0.000 0.465 1162 P HA 0.065 nan 4.420 nan 0.000 0.231 1162 P C 0.126 177.417 177.300 -0.016 0.000 1.168 1162 P CA 0.943 64.062 63.100 0.032 0.000 0.779 1162 P CB 0.690 32.446 31.700 0.092 0.000 0.844 1163 I N 0.357 120.816 120.570 -0.185 0.000 2.569 1163 I HA 0.317 4.494 4.170 0.012 0.000 0.290 1163 I C -0.471 175.505 176.117 -0.235 0.000 1.088 1163 I CA -1.100 59.980 61.300 -0.366 0.000 1.047 1163 I CB 2.673 40.181 38.000 -0.820 0.000 1.237 1163 I HN -0.301 nan 8.210 nan 0.000 0.421 1164 I N 5.849 126.313 120.570 -0.176 0.000 2.378 1164 I HA 0.278 4.456 4.170 0.012 0.000 0.291 1164 I C -1.000 175.095 176.117 -0.036 0.000 0.992 1164 I CA -0.589 60.679 61.300 -0.053 0.000 1.154 1164 I CB 1.458 39.463 38.000 0.009 0.000 1.315 1164 I HN 0.552 nan 8.210 nan 0.000 0.448 1165 Y N 6.768 126.941 120.300 -0.212 0.000 2.447 1165 Y HA 0.495 5.052 4.550 0.011 0.000 0.325 1165 Y C -0.082 175.635 175.900 -0.304 0.000 0.976 1165 Y CA -0.795 57.131 58.100 -0.291 0.000 1.280 1165 Y CB 1.173 39.245 38.460 -0.647 0.000 1.104 1165 Y HN 0.413 nan 8.280 nan 0.000 0.486 1166 I N 5.439 126.120 120.570 0.185 0.000 2.379 1166 I HA 0.056 4.233 4.170 0.012 0.000 0.290 1166 I C -0.314 175.861 176.117 0.097 0.000 1.063 1166 I CA 0.218 61.596 61.300 0.131 0.000 1.351 1166 I CB 0.803 38.967 38.000 0.272 0.000 1.410 1166 I HN 0.599 nan 8.210 nan 0.000 0.505 1167 E N 6.344 126.509 120.200 -0.059 0.000 2.114 1167 E HA 0.235 4.593 4.350 0.012 0.000 0.266 1167 E C -1.055 175.476 176.600 -0.114 0.000 0.896 1167 E CA -0.257 56.096 56.400 -0.079 0.000 0.750 1167 E CB 0.626 30.234 29.700 -0.153 0.000 1.121 1167 E HN 0.426 nan 8.360 nan 0.000 0.413 1168 Y N 2.533 122.768 120.300 -0.108 0.000 2.660 1168 Y HA 0.252 4.809 4.550 0.012 0.000 0.254 1168 Y C 0.671 176.565 175.900 -0.011 0.000 1.176 1168 Y CA -0.311 57.769 58.100 -0.032 0.000 1.195 1168 Y CB 0.721 39.197 38.460 0.026 0.000 1.190 1168 Y HN 0.532 nan 8.280 nan 0.000 0.535 1169 S N 1.015 116.777 115.700 0.104 0.000 4.531 1169 S HA -0.043 4.434 4.470 0.012 0.000 0.544 1169 S C 1.372 176.029 174.600 0.096 0.000 0.972 1169 S CA 1.482 59.733 58.200 0.085 0.000 1.138 1169 S CB -0.742 62.487 63.200 0.048 0.000 1.052 1169 S HN 1.088 nan 8.310 nan 0.000 0.472 1170 G N 2.638 111.505 108.800 0.112 0.000 2.259 1170 G HA2 -0.186 3.781 3.960 0.012 0.000 0.217 1170 G HA3 -0.186 3.781 3.960 0.012 0.000 0.217 1170 G C 0.350 175.325 174.900 0.125 0.000 1.001 1170 G CA 0.345 45.508 45.100 0.105 0.000 0.627 1170 G HN 1.293 nan 8.290 nan 0.000 0.501 1171 T N -0.721 113.929 114.554 0.160 0.000 2.903 1171 T HA 0.545 4.902 4.350 0.012 0.000 0.299 1171 T C -1.283 173.532 174.700 0.192 0.000 1.093 1171 T CA -0.447 61.754 62.100 0.168 0.000 1.002 1171 T CB 1.443 70.402 68.868 0.152 0.000 1.127 1171 T HN 0.669 nan 8.240 nan 0.000 0.488 1172 Y N 2.567 122.886 120.300 0.032 0.000 2.402 1172 Y HA 0.536 5.093 4.550 0.012 0.000 0.333 1172 Y C 0.726 176.501 175.900 -0.209 0.000 1.076 1172 Y CA 0.136 58.228 58.100 -0.014 0.000 1.299 1172 Y CB 0.305 38.754 38.460 -0.019 0.000 1.197 1172 Y HN 0.767 nan 8.280 nan 0.000 0.517 1173 G N 3.857 112.084 108.800 -0.954 0.000 2.535 1173 G HA2 0.015 3.983 3.960 0.012 0.000 0.282 1173 G HA3 0.015 3.983 3.960 0.012 0.000 0.282 1173 G C -0.766 173.545 174.900 -0.981 0.000 1.350 1173 G CA -0.911 43.249 45.100 -1.566 0.000 1.039 1173 G HN 0.664 nan 8.290 nan 0.000 0.509 1174 N N 0.896 119.212 118.700 -0.641 0.000 2.415 1174 N HA 0.213 4.960 4.740 0.012 0.000 0.246 1174 N C -0.979 174.352 175.510 -0.299 0.000 1.078 1174 N CA -2.246 50.625 53.050 -0.299 0.000 0.942 1174 N CB 1.577 40.014 38.487 -0.083 0.000 1.140 1174 N HN 0.035 nan 8.380 nan 0.000 0.501 1175 P HA -0.154 nan 4.420 nan 0.000 0.219 1175 P C 0.449 177.514 177.300 -0.393 0.000 1.146 1175 P CA 1.261 64.190 63.100 -0.285 0.000 0.808 1175 P CB 0.525 32.181 31.700 -0.074 0.000 0.779 1176 E N -0.324 119.716 120.200 -0.266 0.000 2.150 1176 E HA -0.102 4.255 4.350 0.012 0.000 0.193 1176 E C 2.157 178.628 176.600 -0.215 0.000 0.985 1176 E CA 0.482 56.727 56.400 -0.258 0.000 0.814 1176 E CB -0.472 29.146 29.700 -0.136 0.000 0.752 1176 E HN 0.227 nan 8.360 nan 0.000 0.466 1177 L N 0.607 121.750 121.223 -0.135 0.000 2.109 1177 L HA -0.125 4.222 4.340 0.012 0.000 0.207 1177 L C 2.181 179.017 176.870 -0.058 0.000 1.086 1177 L CA 0.719 55.529 54.840 -0.049 0.000 0.760 1177 L CB 0.105 42.196 42.059 0.053 0.000 0.910 1177 L HN -0.048 nan 8.230 nan 0.000 0.437 1178 V N 0.174 120.022 119.914 -0.110 0.000 2.427 1178 V HA -0.226 3.901 4.120 0.012 0.000 0.248 1178 V C 2.794 178.804 176.094 -0.141 0.000 1.051 1178 V CA 1.520 63.783 62.300 -0.062 0.000 1.048 1178 V CB -1.093 30.681 31.823 -0.082 0.000 0.666 1178 V HN 0.574 nan 8.190 nan 0.000 0.456 1179 A N 0.040 122.589 122.820 -0.451 0.000 1.933 1179 A HA -0.241 4.087 4.320 0.012 0.000 0.218 1179 A C 2.196 179.683 177.584 -0.161 0.000 1.175 1179 A CA 1.988 53.742 52.037 -0.473 0.000 0.628 1179 A CB -0.460 18.019 19.000 -0.869 0.000 0.814 1179 A HN 0.538 nan 8.150 nan 0.000 0.444 1180 E N -0.057 120.060 120.200 -0.137 0.000 2.051 1180 E HA -0.128 4.229 4.350 0.012 0.000 0.192 1180 E C 1.855 178.446 176.600 -0.016 0.000 0.991 1180 E CA 1.637 58.002 56.400 -0.059 0.000 0.799 1180 E CB -0.393 29.280 29.700 -0.045 0.000 0.748 1180 E HN 0.242 nan 8.360 nan 0.000 0.449 1181 V N 0.780 120.695 119.914 0.001 0.000 2.343 1181 V HA -0.253 3.874 4.120 0.012 0.000 0.247 1181 V C 2.358 178.475 176.094 0.039 0.000 1.051 1181 V CA 2.043 64.362 62.300 0.032 0.000 1.036 1181 V CB -0.615 31.243 31.823 0.058 0.000 0.654 1181 V HN 0.221 nan 8.190 nan 0.000 0.451 1182 K N 1.127 121.556 120.400 0.049 0.000 2.063 1182 K HA -0.208 4.120 4.320 0.012 0.000 0.208 1182 K C 2.137 178.767 176.600 0.051 0.000 1.048 1182 K CA 1.754 58.083 56.287 0.070 0.000 0.928 1182 K CB -0.483 32.088 32.500 0.117 0.000 0.713 1182 K HN 0.387 nan 8.250 nan 0.000 0.442 1183 K N 0.203 120.624 120.400 0.035 0.000 2.103 1183 K HA -0.113 4.214 4.320 0.012 0.000 0.207 1183 K C 1.690 178.300 176.600 0.017 0.000 1.048 1183 K CA 1.687 57.989 56.287 0.025 0.000 0.930 1183 K CB -0.033 32.473 32.500 0.010 0.000 0.716 1183 K HN 0.198 nan 8.250 nan 0.000 0.444 1184 V N -0.885 119.038 119.914 0.015 0.000 3.235 1184 V HA 0.157 4.284 4.120 0.012 0.000 0.259 1184 V C 1.073 177.173 176.094 0.009 0.000 1.133 1184 V CA 0.150 62.455 62.300 0.008 0.000 1.128 1184 V CB -0.366 31.459 31.823 0.003 0.000 0.757 1184 V HN 0.025 nan 8.190 nan 0.000 0.469 1185 L N 0.861 122.096 121.223 0.019 0.000 2.456 1185 L HA 0.439 4.786 4.340 0.012 0.000 0.257 1185 L C 0.995 177.874 176.870 0.015 0.000 1.162 1185 L CA 0.662 55.513 54.840 0.018 0.000 0.808 1185 L CB 1.047 43.123 42.059 0.029 0.000 1.136 1185 L HN 0.288 nan 8.230 nan 0.000 0.466 1186 D N -1.031 119.375 120.400 0.009 0.000 2.887 1186 D HA 0.010 4.657 4.640 0.012 0.000 0.162 1186 D C 1.397 177.697 176.300 0.000 0.000 1.495 1186 D CA 0.296 54.299 54.000 0.005 0.000 1.531 1186 D CB 0.316 41.116 40.800 0.000 0.000 1.459 1186 D HN 0.323 nan 8.370 nan 0.000 0.256 1187 K N 0.604 121.003 120.400 -0.002 0.000 2.167 1187 K HA 0.350 4.678 4.320 0.012 0.000 0.203 1187 K C 0.760 177.357 176.600 -0.005 0.000 1.052 1187 K CA 0.637 56.919 56.287 -0.008 0.000 0.956 1187 K CB 0.187 32.685 32.500 -0.004 0.000 0.735 1187 K HN 0.154 nan 8.250 nan 0.000 0.451 1188 A N 2.031 124.854 122.820 0.006 0.000 2.388 1188 A HA 0.218 4.545 4.320 0.012 0.000 0.257 1188 A C -0.076 177.522 177.584 0.022 0.000 1.095 1188 A CA -0.444 51.600 52.037 0.011 0.000 0.791 1188 A CB 0.399 19.401 19.000 0.003 0.000 1.029 1188 A HN 0.058 nan 8.150 nan 0.000 0.489 1189 R N 0.575 121.099 120.500 0.041 0.000 2.441 1189 R HA 0.284 4.632 4.340 0.012 0.000 0.284 1189 R C -0.952 175.412 176.300 0.107 0.000 1.070 1189 R CA -0.664 55.502 56.100 0.109 0.000 1.047 1189 R CB 0.959 31.415 30.300 0.260 0.000 1.016 1189 R HN 0.565 nan 8.270 nan 0.000 0.477 1190 L N 4.528 125.866 121.223 0.192 0.000 2.262 1190 L HA 0.382 4.730 4.340 0.012 0.000 0.288 1190 L C -1.170 175.928 176.870 0.380 0.000 1.035 1190 L CA -0.158 54.803 54.840 0.201 0.000 0.820 1190 L CB 0.216 42.370 42.059 0.158 0.000 1.204 1190 L HN 0.253 nan 8.230 nan 0.000 0.424 1191 F N 5.060 124.978 119.950 -0.053 0.000 2.399 1191 F HA 0.403 4.937 4.527 0.012 0.000 0.334 1191 F C -0.367 175.309 175.800 -0.207 0.000 1.097 1191 F CA -0.718 57.150 58.000 -0.220 0.000 1.076 1191 F CB 1.176 39.830 39.000 -0.578 0.000 1.162 1191 F HN 0.446 nan 8.300 nan 0.000 0.495 1192 Y N 0.970 121.200 120.300 -0.117 0.000 2.373 1192 Y HA 0.700 5.258 4.550 0.012 0.000 0.336 1192 Y C -0.615 175.251 175.900 -0.058 0.000 0.979 1192 Y CA -0.877 57.203 58.100 -0.033 0.000 1.080 1192 Y CB 1.849 40.331 38.460 0.035 0.000 1.190 1192 Y HN 0.658 nan 8.280 nan 0.000 0.446 1193 G N 1.935 110.157 108.800 -0.963 0.000 2.571 1193 G HA2 0.609 4.576 3.960 0.012 0.000 0.304 1193 G HA3 0.609 4.576 3.960 0.012 0.000 0.304 1193 G C -0.768 173.742 174.900 -0.650 0.000 1.314 1193 G CA -0.781 44.000 45.100 -0.532 0.000 0.975 1193 G HN 1.462 nan 8.290 nan 0.000 0.485 1194 G N -0.884 107.801 108.800 -0.192 0.000 2.661 1194 G HA2 0.491 4.458 3.960 0.012 0.000 0.262 1194 G HA3 0.491 4.458 3.960 0.012 0.000 0.262 1194 G C 0.721 175.782 174.900 0.268 0.000 1.310 1194 G CA 0.597 45.727 45.100 0.050 0.000 1.160 1194 G HN 2.356 nan 8.290 nan 0.000 0.598 1195 G N 0.501 109.436 108.800 0.225 0.000 2.258 1195 G HA2 -0.242 3.725 3.960 0.012 0.000 0.274 1195 G HA3 -0.242 3.725 3.960 0.012 0.000 0.274 1195 G C 0.543 175.607 174.900 0.273 0.000 1.021 1195 G CA 0.643 45.892 45.100 0.249 0.000 0.798 1195 G HN 1.447 nan 8.290 nan 0.000 0.507 1196 I N 1.263 121.988 120.570 0.258 0.000 2.308 1196 I HA 0.272 4.450 4.170 0.012 0.000 0.293 1196 I C 0.492 176.669 176.117 0.099 0.000 1.078 1196 I CA 0.030 61.447 61.300 0.195 0.000 1.292 1196 I CB 0.881 39.020 38.000 0.231 0.000 1.423 1196 I HN 0.275 nan 8.210 nan 0.000 0.493 1197 D N 2.741 123.160 120.400 0.031 0.000 2.556 1197 D HA 0.074 4.722 4.640 0.012 0.000 0.237 1197 D C 0.010 176.296 176.300 -0.023 0.000 1.296 1197 D CA -0.161 53.852 54.000 0.021 0.000 0.807 1197 D CB 0.320 41.138 40.800 0.029 0.000 1.084 1197 D HN 0.367 nan 8.370 nan 0.000 0.510 1198 S N -1.452 114.213 115.700 -0.059 0.000 2.607 1198 S HA 0.439 4.916 4.470 0.012 0.000 0.273 1198 S C 0.630 175.179 174.600 -0.085 0.000 1.148 1198 S CA -0.955 57.198 58.200 -0.079 0.000 0.833 1198 S CB 2.768 65.904 63.200 -0.106 0.000 1.130 1198 S HN -0.002 nan 8.310 nan 0.000 0.470 1199 R N 0.382 120.832 120.500 -0.083 0.000 2.096 1199 R HA -0.087 4.261 4.340 0.012 0.000 0.235 1199 R C 1.232 177.483 176.300 -0.081 0.000 1.127 1199 R CA 1.956 58.007 56.100 -0.081 0.000 0.968 1199 R CB -0.400 29.853 30.300 -0.078 0.000 0.861 1199 R HN 0.787 nan 8.270 nan 0.000 0.440 1200 E N 0.413 120.557 120.200 -0.094 0.000 2.110 1200 E HA -0.145 4.212 4.350 0.012 0.000 0.193 1200 E C 1.817 178.345 176.600 -0.120 0.000 0.988 1200 E CA 1.447 57.787 56.400 -0.099 0.000 0.804 1200 E CB 0.073 29.709 29.700 -0.107 0.000 0.745 1200 E HN 0.316 nan 8.360 nan 0.000 0.458 1201 K N -0.008 120.281 120.400 -0.186 0.000 2.076 1201 K HA 0.066 4.393 4.320 0.012 0.000 0.204 1201 K C 2.123 178.722 176.600 -0.003 0.000 1.051 1201 K CA 0.920 57.060 56.287 -0.245 0.000 0.949 1201 K CB -0.084 32.114 32.500 -0.504 0.000 0.726 1201 K HN 0.100 nan 8.250 nan 0.000 0.443 1202 A N 1.759 124.574 122.820 -0.009 0.000 1.858 1202 A HA -0.184 4.143 4.320 0.012 0.000 0.216 1202 A C 2.062 179.648 177.584 0.004 0.000 1.190 1202 A CA 1.409 53.465 52.037 0.033 0.000 0.617 1202 A CB -0.447 18.561 19.000 0.013 0.000 0.827 1202 A HN 0.185 nan 8.150 nan 0.000 0.443 1203 R N -0.656 119.825 120.500 -0.032 0.000 2.091 1203 R HA -0.165 4.182 4.340 0.012 0.000 0.238 1203 R C 2.335 178.593 176.300 -0.070 0.000 1.136 1203 R CA 1.573 57.641 56.100 -0.053 0.000 0.959 1203 R CB -0.319 29.945 30.300 -0.061 0.000 0.856 1203 R HN 0.822 nan 8.270 nan 0.000 0.437 1204 E N 0.392 120.569 120.200 -0.038 0.000 2.051 1204 E HA -0.186 4.172 4.350 0.012 0.000 0.192 1204 E C 1.851 178.417 176.600 -0.056 0.000 0.991 1204 E CA 1.066 57.450 56.400 -0.026 0.000 0.799 1204 E CB 0.145 29.892 29.700 0.080 0.000 0.748 1204 E HN 0.114 nan 8.360 nan 0.000 0.449 1205 M N 0.382 119.980 119.600 -0.004 0.000 2.296 1205 M HA -0.069 4.418 4.480 0.012 0.000 0.265 1205 M C 2.180 178.440 176.300 -0.067 0.000 1.064 1205 M CA 0.977 56.237 55.300 -0.066 0.000 1.109 1205 M CB -0.541 31.941 32.600 -0.197 0.000 1.396 1205 M HN 0.238 nan 8.290 nan 0.000 0.430 1206 L N -0.824 120.355 121.223 -0.074 0.000 2.551 1206 L HA -0.122 4.225 4.340 0.012 0.000 0.228 1206 L C 2.341 179.111 176.870 -0.166 0.000 1.153 1206 L CA 0.413 55.209 54.840 -0.072 0.000 0.851 1206 L CB -0.341 41.692 42.059 -0.043 0.000 0.959 1206 L HN 0.270 nan 8.230 nan 0.000 0.451 1207 R N -1.324 118.960 120.500 -0.359 0.000 2.148 1207 R HA -0.085 4.262 4.340 0.012 0.000 0.223 1207 R C 1.454 177.373 176.300 -0.634 0.000 1.088 1207 R CA 1.315 57.058 56.100 -0.596 0.000 0.985 1207 R CB 0.010 29.713 30.300 -0.996 0.000 0.880 1207 R HN 0.394 nan 8.270 nan 0.000 0.451 1208 Y N -0.635 119.652 120.300 -0.021 0.000 2.594 1208 Y HA 0.365 4.922 4.550 0.012 0.000 0.283 1208 Y C 1.013 176.922 175.900 0.016 0.000 1.140 1208 Y CA -0.496 57.597 58.100 -0.012 0.000 1.261 1208 Y CB 0.113 38.550 38.460 -0.038 0.000 1.358 1208 Y HN -0.090 nan 8.280 nan 0.000 0.513 1209 A N 1.087 124.002 122.820 0.159 0.000 2.371 1209 A HA 0.112 4.439 4.320 0.012 0.000 0.257 1209 A C 0.413 178.062 177.584 0.109 0.000 1.089 1209 A CA -0.171 51.958 52.037 0.154 0.000 0.794 1209 A CB 0.134 19.245 19.000 0.186 0.000 1.029 1209 A HN 0.359 nan 8.150 nan 0.000 0.488 1210 D N 0.400 120.882 120.400 0.136 0.000 2.194 1210 D HA 0.016 4.664 4.640 0.012 0.000 0.204 1210 D C 0.024 176.379 176.300 0.091 0.000 0.964 1210 D CA 1.604 55.672 54.000 0.114 0.000 0.846 1210 D CB 0.149 41.038 40.800 0.149 0.000 0.962 1210 D HN 0.521 nan 8.370 nan 0.000 0.490 1211 T N 1.356 115.952 114.554 0.070 0.000 2.928 1211 T HA 0.482 4.840 4.350 0.012 0.000 0.296 1211 T C 0.162 174.770 174.700 -0.152 0.000 1.000 1211 T CA -0.730 61.310 62.100 -0.100 0.000 0.989 1211 T CB 2.135 70.760 68.868 -0.405 0.000 1.005 1211 T HN -0.000 nan 8.240 nan 0.000 0.442 1212 I N 0.669 121.175 120.570 -0.107 0.000 2.437 1212 I HA 0.671 4.849 4.170 0.012 0.000 0.298 1212 I C -0.874 175.088 176.117 -0.257 0.000 0.984 1212 I CA -1.142 60.116 61.300 -0.070 0.000 1.214 1212 I CB 0.929 38.967 38.000 0.064 0.000 1.365 1212 I HN 0.339 nan 8.210 nan 0.000 0.469 1213 I N 6.171 126.604 120.570 -0.228 0.000 2.354 1213 I HA 0.451 4.628 4.170 0.012 0.000 0.292 1213 I C -0.113 175.928 176.117 -0.126 0.000 0.989 1213 I CA -0.874 60.287 61.300 -0.231 0.000 1.188 1213 I CB 1.391 39.293 38.000 -0.164 0.000 1.342 1213 I HN 0.391 nan 8.210 nan 0.000 0.457 1214 V N 5.596 125.424 119.914 -0.144 0.000 2.487 1214 V HA 0.768 4.896 4.120 0.012 0.000 0.298 1214 V C 0.604 176.736 176.094 0.065 0.000 1.028 1214 V CA -0.131 62.171 62.300 0.004 0.000 0.860 1214 V CB 1.505 33.356 31.823 0.046 0.000 0.991 1214 V HN 1.025 nan 8.190 nan 0.000 0.427 1215 G N 2.303 111.152 108.800 0.081 0.000 2.467 1215 G HA2 0.043 4.011 3.960 0.012 0.000 0.178 1215 G HA3 0.043 4.011 3.960 0.012 0.000 0.178 1215 G C 0.930 175.863 174.900 0.055 0.000 1.461 1215 G CA 0.149 45.289 45.100 0.067 0.000 0.675 1215 G HN 0.490 nan 8.290 nan 0.000 0.659 1216 N N 0.922 119.702 118.700 0.133 0.000 2.247 1216 N HA -0.150 4.597 4.740 0.012 0.000 0.189 1216 N C 2.210 177.775 175.510 0.092 0.000 1.009 1216 N CA 1.359 54.514 53.050 0.176 0.000 0.872 1216 N CB -0.031 38.548 38.487 0.153 0.000 0.980 1216 N HN 0.136 nan 8.380 nan 0.000 0.436 1217 V N 1.578 121.531 119.914 0.064 0.000 2.469 1217 V HA -0.197 3.930 4.120 0.012 0.000 0.251 1217 V C 2.165 178.250 176.094 -0.015 0.000 1.064 1217 V CA 1.126 63.462 62.300 0.061 0.000 1.066 1217 V CB -0.309 31.587 31.823 0.121 0.000 0.667 1217 V HN 0.202 nan 8.190 nan 0.000 0.461 1218 I N -0.467 119.984 120.570 -0.197 0.000 2.179 1218 I HA -0.213 3.965 4.170 0.012 0.000 0.242 1218 I C 2.404 178.310 176.117 -0.351 0.000 1.088 1218 I CA 2.118 63.169 61.300 -0.416 0.000 1.357 1218 I CB -1.062 36.413 38.000 -0.874 0.000 1.051 1218 I HN 0.398 nan 8.210 nan 0.000 0.409 1219 Y N 0.970 121.254 120.300 -0.026 0.000 2.314 1219 Y HA -0.056 4.501 4.550 0.012 0.000 0.294 1219 Y C 2.604 178.504 175.900 -0.000 0.000 1.119 1219 Y CA 0.466 58.554 58.100 -0.019 0.000 1.179 1219 Y CB -0.645 37.804 38.460 -0.019 0.000 1.025 1219 Y HN 0.143 nan 8.280 nan 0.000 0.541 1220 E N 0.663 120.950 120.200 0.145 0.000 2.051 1220 E HA -0.069 4.288 4.350 0.012 0.000 0.189 1220 E C 1.492 178.128 176.600 0.059 0.000 0.979 1220 E CA 1.153 57.611 56.400 0.096 0.000 0.803 1220 E CB -0.146 29.607 29.700 0.088 0.000 0.761 1220 E HN 0.492 nan 8.360 nan 0.000 0.451 1221 K N -0.374 120.053 120.400 0.045 0.000 2.391 1221 K HA 0.288 4.616 4.320 0.012 0.000 0.197 1221 K C 0.623 177.238 176.600 0.025 0.000 1.087 1221 K CA 0.489 56.796 56.287 0.033 0.000 1.012 1221 K CB 1.615 34.135 32.500 0.033 0.000 0.925 1221 K HN 0.150 nan 8.250 nan 0.000 0.547 1222 G N 1.488 110.295 108.800 0.012 0.000 2.661 1222 G HA2 -0.218 3.749 3.960 0.012 0.000 0.685 1222 G HA3 -0.218 3.749 3.960 0.012 0.000 0.685 1222 G C 0.488 175.401 174.900 0.021 0.000 1.298 1222 G CA -0.577 44.523 45.100 -0.002 0.000 0.855 1222 G HN 0.023 nan 8.290 nan 0.000 0.560 1223 I N 0.277 120.851 120.570 0.007 0.000 2.145 1223 I HA -0.243 3.934 4.170 0.012 0.000 0.244 1223 I C 2.458 178.652 176.117 0.128 0.000 1.075 1223 I CA 2.188 63.525 61.300 0.062 0.000 1.332 1223 I CB -0.367 37.645 38.000 0.019 0.000 1.033 1223 I HN 0.595 nan 8.210 nan 0.000 0.410 1224 D N 1.167 121.604 120.400 0.060 0.000 2.097 1224 D HA -0.167 4.480 4.640 0.012 0.000 0.195 1224 D C 2.277 178.593 176.300 0.028 0.000 0.989 1224 D CA 1.715 55.736 54.000 0.035 0.000 0.827 1224 D CB -0.218 40.589 40.800 0.012 0.000 0.966 1224 D HN 0.422 nan 8.370 nan 0.000 0.456 1225 A N 0.877 123.722 122.820 0.042 0.000 1.902 1225 A HA -0.178 4.149 4.320 0.012 0.000 0.217 1225 A C 2.079 179.689 177.584 0.043 0.000 1.181 1225 A CA 1.086 53.141 52.037 0.030 0.000 0.623 1225 A CB -0.988 18.035 19.000 0.038 0.000 0.818 1225 A HN 0.247 nan 8.150 nan 0.000 0.443 1226 F N 0.830 120.753 119.950 -0.046 0.000 2.095 1226 F HA -0.150 4.383 4.527 0.012 0.000 0.298 1226 F C 1.803 177.579 175.800 -0.039 0.000 1.104 1226 F CA 1.811 59.786 58.000 -0.042 0.000 1.232 1226 F CB -0.427 38.529 39.000 -0.073 0.000 0.987 1226 F HN 0.131 nan 8.300 nan 0.000 0.475 1227 L N 0.184 121.264 121.223 -0.238 0.000 2.261 1227 L HA -0.207 4.140 4.340 0.012 0.000 0.216 1227 L C 2.329 179.012 176.870 -0.312 0.000 1.114 1227 L CA 1.551 56.183 54.840 -0.347 0.000 0.777 1227 L CB -0.819 41.176 42.059 -0.106 0.000 0.910 1227 L HN 0.296 nan 8.230 nan 0.000 0.440 1228 E N -0.135 119.937 120.200 -0.213 0.000 2.418 1228 E HA -0.163 4.195 4.350 0.012 0.000 0.197 1228 E C 1.853 178.345 176.600 -0.180 0.000 1.026 1228 E CA 1.273 57.578 56.400 -0.159 0.000 0.862 1228 E CB 0.211 29.852 29.700 -0.098 0.000 0.799 1228 E HN 0.525 nan 8.360 nan 0.000 0.518 1229 T N -1.425 112.977 114.554 -0.253 0.000 3.100 1229 T HA 0.108 4.465 4.350 0.012 0.000 0.253 1229 T C 0.880 175.459 174.700 -0.202 0.000 1.118 1229 T CA -0.366 61.635 62.100 -0.165 0.000 1.058 1229 T CB 0.104 68.930 68.868 -0.068 0.000 0.953 1229 T HN -0.104 nan 8.240 nan 0.000 0.515 1230 L N 2.549 123.513 121.223 -0.431 0.000 2.461 1230 L HA 0.369 4.716 4.340 0.012 0.000 0.272 1230 L C -1.569 175.144 176.870 -0.261 0.000 1.197 1230 L CA -1.334 53.177 54.840 -0.549 0.000 0.836 1230 L CB -0.113 41.623 42.059 -0.538 0.000 1.105 1230 L HN 0.141 nan 8.230 nan 0.000 0.477 1231 P HA 0.000 nan 4.420 nan 0.000 0.216 1231 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 1231 P CB 0.000 31.666 31.700 -0.057 0.000 0.726