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 1x8m_1_A DATA FIRST_RESID 1002 DATA SEQUENCE SLDVRQSIHS AHAKTLDTQG LRNEFLVEKV FVADEYTMVY SHIDRIIVGG DATA SEQUENCE IMPITKTVSV GGEVGKQLGV SYFLERRELG VINIGGAGTI TVDGQCYEIG DATA SEQUENCE HRDALYVGKG AKEVVFASID TGTPAKFYYN CAPAHTTYPT KKVTPDEVSP DATA SEQUENCE VTLGDNLTSN RRTINKYFVP DVLETCQLSM GLTELAPGNL WNTXXXXXXX DATA SEQUENCE XRMEVYFYFN MDDDACVFHM MGQPQETRHI VMHNEQAVIS PSWSIHSGVG DATA SEQUENCE TKAYTFIWGM VGENQVF 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 1002 S HA 0.000 nan 4.470 nan 0.000 0.327 1002 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1002 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1002 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 1003 L N 3.218 124.441 121.223 0.001 0.000 2.272 1003 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 1003 L C -0.398 176.485 176.870 0.021 0.000 1.032 1003 L CA -0.097 54.752 54.840 0.014 0.000 0.810 1003 L CB 1.227 43.280 42.059 -0.010 0.000 1.205 1003 L HN 0.119 nan 8.230 nan 0.000 0.422 1004 D N 4.298 124.722 120.400 0.040 0.000 2.346 1004 D HA 0.096 4.736 4.640 -0.000 0.000 0.267 1004 D C -0.751 175.592 176.300 0.072 0.000 1.320 1004 D CA 0.270 54.297 54.000 0.045 0.000 0.951 1004 D CB 0.362 41.187 40.800 0.041 0.000 1.079 1004 D HN 0.272 nan 8.370 nan 0.000 0.509 1005 V N 5.770 125.724 119.914 0.066 0.000 2.483 1005 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 1005 V C 0.365 176.532 176.094 0.122 0.000 1.035 1005 V CA -0.825 61.539 62.300 0.107 0.000 0.896 1005 V CB 1.695 33.559 31.823 0.069 0.000 0.986 1005 V HN 0.340 nan 8.190 nan 0.000 0.447 1006 R N 3.737 124.330 120.500 0.154 0.000 2.393 1006 R HA 0.473 4.813 4.340 -0.000 0.000 0.315 1006 R C -0.375 176.055 176.300 0.217 0.000 0.952 1006 R CA -0.500 55.667 56.100 0.111 0.000 0.842 1006 R CB 1.611 31.935 30.300 0.040 0.000 1.163 1006 R HN 0.745 nan 8.270 nan 0.000 0.450 1007 Q N 0.747 120.668 119.800 0.201 0.000 2.382 1007 Q HA 0.262 4.602 4.340 -0.000 0.000 0.229 1007 Q C 0.030 176.135 176.000 0.175 0.000 1.006 1007 Q CA -0.380 55.566 55.803 0.239 0.000 0.916 1007 Q CB 0.896 29.708 28.738 0.123 0.000 1.235 1007 Q HN 0.608 nan 8.270 nan 0.000 0.512 1008 S N 0.911 116.730 115.700 0.199 0.000 2.513 1008 S HA 0.574 5.044 4.470 -0.000 0.000 0.276 1008 S C -0.031 174.717 174.600 0.247 0.000 1.254 1008 S CA -0.898 57.433 58.200 0.218 0.000 1.053 1008 S CB 0.197 63.532 63.200 0.225 0.000 0.958 1008 S HN 0.561 nan 8.310 nan 0.000 0.491 1009 I N 0.060 120.829 120.570 0.330 0.000 2.530 1009 I HA 0.492 4.662 4.170 -0.000 0.000 0.297 1009 I C 0.086 176.499 176.117 0.494 0.000 1.011 1009 I CA -0.913 60.623 61.300 0.393 0.000 1.107 1009 I CB 1.420 39.584 38.000 0.273 0.000 1.285 1009 I HN 0.714 nan 8.210 nan 0.000 0.436 1010 H N 4.329 123.556 119.070 0.263 0.000 2.871 1010 H HA 0.055 4.611 4.556 -0.000 0.000 0.355 1010 H C 1.046 176.237 175.328 -0.228 0.000 1.092 1010 H CA 0.919 56.999 56.048 0.053 0.000 1.420 1010 H CB 1.661 31.452 29.762 0.048 0.000 1.400 1010 H HN 0.927 nan 8.280 nan 0.000 0.604 1011 S N 3.281 118.518 115.700 -0.772 0.000 2.382 1011 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 1011 S C 2.205 176.626 174.600 -0.299 0.000 1.027 1011 S CA 0.794 58.290 58.200 -1.173 0.000 0.991 1011 S CB -0.393 61.984 63.200 -1.373 0.000 0.823 1011 S HN 0.658 nan 8.310 nan 0.000 0.469 1012 A N 1.452 124.377 122.820 0.174 0.000 2.015 1012 A HA -0.077 4.242 4.320 -0.000 0.000 0.219 1012 A C 2.113 179.738 177.584 0.068 0.000 1.163 1012 A CA 1.685 53.751 52.037 0.049 0.000 0.646 1012 A CB -1.006 17.951 19.000 -0.071 0.000 0.806 1012 A HN 0.709 nan 8.150 nan 0.000 0.448 1013 H N -0.023 119.049 119.070 0.003 0.000 2.403 1013 H HA 0.247 4.802 4.556 -0.000 0.000 0.298 1013 H C 2.061 177.439 175.328 0.083 0.000 1.059 1013 H CA 1.336 57.400 56.048 0.026 0.000 1.363 1013 H CB -0.378 29.421 29.762 0.061 0.000 1.410 1013 H HN 0.322 nan 8.280 nan 0.000 0.528 1014 A N 1.137 123.977 122.820 0.034 0.000 1.930 1014 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 1014 A C 2.370 180.005 177.584 0.084 0.000 1.175 1014 A CA 1.488 53.582 52.037 0.095 0.000 0.627 1014 A CB -0.565 18.655 19.000 0.365 0.000 0.815 1014 A HN 0.487 nan 8.150 nan 0.000 0.443 1015 K N -0.022 120.399 120.400 0.034 0.000 2.113 1015 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 1015 K C 1.829 178.456 176.600 0.043 0.000 1.047 1015 K CA 2.033 58.338 56.287 0.029 0.000 0.928 1015 K CB -0.308 32.192 32.500 -0.001 0.000 0.716 1015 K HN 0.598 nan 8.250 nan 0.000 0.446 1016 T N -1.127 113.463 114.554 0.062 0.000 3.129 1016 T HA 0.157 4.507 4.350 -0.000 0.000 0.251 1016 T C 0.762 175.501 174.700 0.066 0.000 1.117 1016 T CA -0.279 61.860 62.100 0.066 0.000 1.034 1016 T CB -0.164 68.758 68.868 0.091 0.000 0.968 1016 T HN 0.030 nan 8.240 nan 0.000 0.526 1017 L N 3.380 124.638 121.223 0.060 0.000 2.416 1017 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 1017 L C 0.658 177.560 176.870 0.053 0.000 1.161 1017 L CA -0.787 54.087 54.840 0.056 0.000 0.845 1017 L CB 0.394 42.491 42.059 0.063 0.000 1.119 1017 L HN 0.420 nan 8.230 nan 0.000 0.464 1018 D N 0.776 121.204 120.400 0.047 0.000 2.478 1018 D HA 0.095 4.734 4.640 -0.000 0.000 0.269 1018 D C 0.931 177.253 176.300 0.037 0.000 1.232 1018 D CA -0.563 53.458 54.000 0.035 0.000 1.059 1018 D CB 0.351 41.170 40.800 0.032 0.000 1.104 1018 D HN 0.434 nan 8.370 nan 0.000 0.566 1019 T N -0.645 113.924 114.554 0.026 0.000 2.597 1019 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 1019 T C 1.585 176.313 174.700 0.046 0.000 1.053 1019 T CA 2.361 64.478 62.100 0.029 0.000 1.165 1019 T CB -0.401 68.485 68.868 0.030 0.000 0.863 1019 T HN 0.465 nan 8.240 nan 0.000 0.427 1020 Q N 0.746 120.571 119.800 0.041 0.000 2.170 1020 Q HA 0.006 4.345 4.340 -0.000 0.000 0.203 1020 Q C 2.347 178.374 176.000 0.044 0.000 0.976 1020 Q CA 1.894 57.721 55.803 0.040 0.000 0.858 1020 Q CB -1.014 27.743 28.738 0.032 0.000 0.907 1020 Q HN 0.560 nan 8.270 nan 0.000 0.433 1021 G N 0.062 108.890 108.800 0.046 0.000 2.421 1021 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 1021 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 1021 G C 1.330 176.268 174.900 0.064 0.000 1.171 1021 G CA 0.868 45.994 45.100 0.042 0.000 0.775 1021 G HN 0.391 nan 8.290 nan 0.000 0.543 1022 L N -0.208 121.091 121.223 0.126 0.000 2.046 1022 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 1022 L C 3.200 180.224 176.870 0.257 0.000 1.077 1022 L CA 0.961 55.964 54.840 0.273 0.000 0.747 1022 L CB -0.294 41.899 42.059 0.224 0.000 0.896 1022 L HN 0.145 nan 8.230 nan 0.000 0.432 1023 R N 0.087 120.670 120.500 0.138 0.000 2.073 1023 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 1023 R C 1.994 178.332 176.300 0.063 0.000 1.134 1023 R CA 1.799 57.963 56.100 0.106 0.000 0.952 1023 R CB -0.618 29.723 30.300 0.069 0.000 0.850 1023 R HN 0.535 nan 8.270 nan 0.000 0.433 1024 N N 0.061 118.777 118.700 0.026 0.000 2.223 1024 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 1024 N C 1.515 176.980 175.510 -0.075 0.000 1.016 1024 N CA 0.751 53.794 53.050 -0.011 0.000 0.863 1024 N CB 0.101 38.582 38.487 -0.009 0.000 0.983 1024 N HN 0.227 nan 8.380 nan 0.000 0.429 1025 E N 0.171 120.262 120.200 -0.182 0.000 2.075 1025 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 1025 E C 1.240 177.537 176.600 -0.506 0.000 0.969 1025 E CA 0.912 57.033 56.400 -0.466 0.000 0.815 1025 E CB -0.046 29.108 29.700 -0.909 0.000 0.776 1025 E HN 0.426 nan 8.360 nan 0.000 0.457 1026 F N 0.126 120.097 119.950 0.034 0.000 2.717 1026 F HA 0.245 4.772 4.527 -0.000 0.000 0.297 1026 F C 1.236 177.041 175.800 0.008 0.000 1.113 1026 F CA -0.224 57.788 58.000 0.020 0.000 1.319 1026 F CB 0.634 39.643 39.000 0.014 0.000 1.097 1026 F HN -0.116 nan 8.300 nan 0.000 0.595 1027 L N 1.663 122.986 121.223 0.166 0.000 2.350 1027 L HA 0.438 4.777 4.340 -0.000 0.000 0.275 1027 L C -0.642 176.271 176.870 0.070 0.000 1.099 1027 L CA -0.474 54.428 54.840 0.103 0.000 0.808 1027 L CB 1.662 43.771 42.059 0.084 0.000 1.149 1027 L HN -0.272 nan 8.230 nan 0.000 0.442 1028 V N 4.672 124.628 119.914 0.069 0.000 2.266 1028 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 1028 V C 0.771 176.900 176.094 0.059 0.000 1.032 1028 V CA -0.380 61.954 62.300 0.056 0.000 0.806 1028 V CB 1.173 33.031 31.823 0.059 0.000 1.052 1028 V HN 0.847 nan 8.190 nan 0.000 0.449 1029 E N 3.745 123.972 120.200 0.045 0.000 2.038 1029 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 1029 E C 0.578 177.205 176.600 0.044 0.000 1.000 1029 E CA 1.529 57.955 56.400 0.043 0.000 0.803 1029 E CB 0.248 29.966 29.700 0.030 0.000 0.750 1029 E HN 0.614 nan 8.360 nan 0.000 0.448 1030 K N -0.370 120.049 120.400 0.031 0.000 2.425 1030 K HA 0.253 4.573 4.320 -0.000 0.000 0.259 1030 K C -0.137 176.457 176.600 -0.011 0.000 0.978 1030 K CA -0.375 55.929 56.287 0.028 0.000 0.883 1030 K CB 2.290 34.807 32.500 0.029 0.000 1.110 1030 K HN -0.080 nan 8.250 nan 0.000 0.436 1031 V N 2.557 122.430 119.914 -0.069 0.000 2.949 1031 V HA 0.136 4.256 4.120 -0.000 0.000 0.245 1031 V C 0.120 176.009 176.094 -0.341 0.000 1.086 1031 V CA 0.564 62.687 62.300 -0.294 0.000 1.097 1031 V CB 0.014 31.537 31.823 -0.501 0.000 0.762 1031 V HN 0.569 nan 8.190 nan 0.000 0.470 1032 F N 0.191 120.194 119.950 0.087 0.000 2.427 1032 F HA 0.635 5.162 4.527 -0.000 0.000 0.348 1032 F C -0.541 175.288 175.800 0.048 0.000 1.125 1032 F CA -0.858 57.179 58.000 0.061 0.000 0.989 1032 F CB 1.819 40.861 39.000 0.070 0.000 1.165 1032 F HN -0.258 nan 8.300 nan 0.000 0.442 1033 V N 3.404 123.457 119.914 0.233 0.000 2.483 1033 V HA 0.536 4.656 4.120 -0.000 0.000 0.297 1033 V C 0.141 176.295 176.094 0.101 0.000 1.027 1033 V CA -1.204 61.170 62.300 0.124 0.000 0.855 1033 V CB 1.517 33.376 31.823 0.060 0.000 0.995 1033 V HN 0.875 nan 8.190 nan 0.000 0.424 1034 A N 3.615 126.480 122.820 0.075 0.000 2.598 1034 A HA 0.180 4.500 4.320 -0.000 0.000 0.239 1034 A C 0.911 178.523 177.584 0.047 0.000 1.032 1034 A CA 0.613 52.682 52.037 0.053 0.000 0.760 1034 A CB -0.368 18.655 19.000 0.037 0.000 0.946 1034 A HN 1.083 nan 8.150 nan 0.000 0.512 1035 D N 0.764 121.198 120.400 0.056 0.000 2.860 1035 D HA -0.154 4.486 4.640 -0.000 0.000 0.229 1035 D C 0.276 176.608 176.300 0.052 0.000 1.169 1035 D CA 2.114 56.150 54.000 0.059 0.000 0.737 1035 D CB -0.999 39.826 40.800 0.041 0.000 1.080 1035 D HN 0.862 nan 8.370 nan 0.000 0.424 1036 E N -1.257 118.978 120.200 0.058 0.000 2.459 1036 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 1036 E C -0.635 176.015 176.600 0.083 0.000 0.987 1036 E CA -1.083 55.320 56.400 0.005 0.000 0.828 1036 E CB 1.620 31.274 29.700 -0.077 0.000 1.428 1036 E HN 0.125 nan 8.360 nan 0.000 0.457 1037 Y N -1.652 118.670 120.300 0.037 0.000 2.462 1037 Y HA 0.648 5.198 4.550 -0.000 0.000 0.346 1037 Y C -0.599 175.327 175.900 0.044 0.000 0.976 1037 Y CA -0.869 57.252 58.100 0.036 0.000 1.044 1037 Y CB 1.380 39.824 38.460 -0.026 0.000 1.230 1037 Y HN 0.189 nan 8.280 nan 0.000 0.455 1038 T N 5.710 120.425 114.554 0.269 0.000 2.928 1038 T HA 0.621 4.971 4.350 -0.000 0.000 0.284 1038 T C -0.982 173.885 174.700 0.279 0.000 1.008 1038 T CA -0.573 61.617 62.100 0.149 0.000 1.057 1038 T CB 0.736 69.624 68.868 0.034 0.000 1.018 1038 T HN 0.823 nan 8.240 nan 0.000 0.493 1039 M N 3.175 122.887 119.600 0.186 0.000 2.265 1039 M HA 0.512 4.992 4.480 -0.000 0.000 0.262 1039 M C -2.266 174.100 176.300 0.110 0.000 1.026 1039 M CA -0.487 54.934 55.300 0.202 0.000 0.987 1039 M CB 1.240 34.028 32.600 0.314 0.000 1.937 1039 M HN 0.349 nan 8.290 nan 0.000 0.481 1040 V N 4.866 124.816 119.914 0.059 0.000 2.487 1040 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 1040 V C -1.492 174.655 176.094 0.088 0.000 1.028 1040 V CA -0.583 61.753 62.300 0.060 0.000 0.860 1040 V CB 1.824 33.654 31.823 0.012 0.000 0.991 1040 V HN 0.784 nan 8.190 nan 0.000 0.427 1041 Y N 3.673 123.962 120.300 -0.019 0.000 2.342 1041 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 1041 Y C 0.383 176.233 175.900 -0.083 0.000 0.965 1041 Y CA -0.031 58.038 58.100 -0.051 0.000 1.159 1041 Y CB 1.637 40.052 38.460 -0.074 0.000 1.157 1041 Y HN 0.625 nan 8.280 nan 0.000 0.486 1042 S N 5.277 120.835 115.700 -0.237 0.000 2.433 1042 S HA 0.216 4.685 4.470 -0.000 0.000 0.310 1042 S C 0.515 174.995 174.600 -0.199 0.000 1.097 1042 S CA -0.626 57.510 58.200 -0.107 0.000 1.103 1042 S CB 0.347 63.510 63.200 -0.061 0.000 0.992 1042 S HN 0.913 nan 8.310 nan 0.000 0.469 1043 H N 3.904 123.033 119.070 0.098 0.000 2.560 1043 H HA 0.087 4.643 4.556 -0.000 0.000 0.283 1043 H C 0.210 175.575 175.328 0.062 0.000 1.028 1043 H CA 0.800 56.930 56.048 0.136 0.000 1.221 1043 H CB 0.047 29.921 29.762 0.187 0.000 1.363 1043 H HN 0.556 nan 8.280 nan 0.000 0.594 1044 I N 2.332 122.970 120.570 0.113 0.000 2.311 1044 I HA -0.072 4.098 4.170 -0.000 0.000 0.297 1044 I C 0.157 176.286 176.117 0.020 0.000 1.131 1044 I CA 0.193 61.544 61.300 0.086 0.000 1.289 1044 I CB 0.287 38.332 38.000 0.075 0.000 1.446 1044 I HN 0.092 nan 8.210 nan 0.000 0.524 1045 D N 4.738 125.160 120.400 0.037 0.000 3.059 1045 D HA -0.230 4.410 4.640 -0.000 0.000 0.220 1045 D C 0.549 176.811 176.300 -0.064 0.000 1.169 1045 D CA 0.567 54.570 54.000 0.006 0.000 0.902 1045 D CB -0.759 40.043 40.800 0.003 0.000 1.116 1045 D HN 0.716 nan 8.370 nan 0.000 0.417 1046 R N -1.134 119.287 120.500 -0.130 0.000 3.502 1046 R HA -0.209 4.131 4.340 -0.000 0.000 0.266 1046 R C 0.395 176.439 176.300 -0.427 0.000 1.077 1046 R CA 0.717 56.593 56.100 -0.373 0.000 0.718 1046 R CB -1.069 29.133 30.300 -0.164 0.000 1.120 1046 R HN 0.354 nan 8.270 nan 0.000 0.457 1047 I N 1.380 121.766 120.570 -0.307 0.000 2.519 1047 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 1047 I C 0.782 176.733 176.117 -0.276 0.000 1.047 1047 I CA -0.717 60.450 61.300 -0.222 0.000 1.381 1047 I CB 0.716 38.642 38.000 -0.123 0.000 1.417 1047 I HN 0.093 nan 8.210 nan 0.000 0.540 1048 I N 6.543 127.016 120.570 -0.162 0.000 2.530 1048 I HA 0.652 4.822 4.170 -0.000 0.000 0.297 1048 I C -0.853 175.199 176.117 -0.108 0.000 1.011 1048 I CA -0.258 60.996 61.300 -0.077 0.000 1.107 1048 I CB 1.917 39.989 38.000 0.120 0.000 1.285 1048 I HN 0.182 nan 8.210 nan 0.000 0.436 1049 V N 5.803 125.602 119.914 -0.192 0.000 2.864 1049 V HA 1.050 5.170 4.120 -0.000 0.000 0.314 1049 V C 0.378 176.090 176.094 -0.636 0.000 1.073 1049 V CA 0.056 62.075 62.300 -0.469 0.000 0.956 1049 V CB 1.219 32.888 31.823 -0.256 0.000 1.023 1049 V HN 1.231 nan 8.190 nan 0.000 0.435 1050 G N 1.043 109.115 108.800 -1.213 0.000 2.349 1050 G HA2 0.654 4.613 3.960 -0.000 0.000 0.294 1050 G HA3 0.654 4.613 3.960 -0.000 0.000 0.294 1050 G C -0.869 173.579 174.900 -0.754 0.000 1.380 1050 G CA 0.056 44.680 45.100 -0.792 0.000 0.811 1050 G HN 1.122 nan 8.290 nan 0.000 0.519 1051 G N -1.269 107.427 108.800 -0.174 0.000 2.574 1051 G HA2 0.718 4.678 3.960 -0.000 0.000 0.299 1051 G HA3 0.718 4.678 3.960 -0.000 0.000 0.299 1051 G C -1.349 173.772 174.900 0.368 0.000 1.298 1051 G CA -0.741 44.403 45.100 0.073 0.000 0.952 1051 G HN 0.769 nan 8.290 nan 0.000 0.477 1052 I N 0.955 121.786 120.570 0.434 0.000 2.534 1052 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 1052 I C -0.518 175.715 176.117 0.192 0.000 1.094 1052 I CA -0.333 61.096 61.300 0.215 0.000 1.055 1052 I CB 2.278 40.158 38.000 -0.201 0.000 1.225 1052 I HN 0.347 nan 8.210 nan 0.000 0.435 1053 M N 9.257 128.939 119.600 0.137 0.000 2.066 1053 M HA 0.418 4.898 4.480 -0.000 0.000 0.264 1053 M C -2.763 173.568 176.300 0.051 0.000 0.886 1053 M CA -1.557 53.729 55.300 -0.023 0.000 0.810 1053 M CB 1.327 33.855 32.600 -0.121 0.000 1.451 1053 M HN 0.130 nan 8.290 nan 0.000 0.373 1054 P HA 0.194 nan 4.420 nan 0.000 0.276 1054 P C -0.416 176.923 177.300 0.065 0.000 1.243 1054 P CA 0.031 63.201 63.100 0.117 0.000 0.768 1054 P CB 1.614 33.429 31.700 0.191 0.000 0.856 1055 I N 2.560 123.160 120.570 0.050 0.000 3.632 1055 I HA -0.009 4.161 4.170 -0.000 0.000 0.246 1055 I C 2.100 178.237 176.117 0.033 0.000 1.125 1055 I CA 0.816 62.135 61.300 0.031 0.000 1.519 1055 I CB -0.502 37.510 38.000 0.020 0.000 1.555 1055 I HN 0.287 nan 8.210 nan 0.000 0.452 1056 T N -1.544 113.029 114.554 0.032 0.000 3.044 1056 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 1056 T C 0.616 175.336 174.700 0.034 0.000 1.081 1056 T CA 0.115 62.232 62.100 0.028 0.000 1.040 1056 T CB 0.327 69.209 68.868 0.022 0.000 0.962 1056 T HN 0.073 nan 8.240 nan 0.000 0.506 1057 K N -0.351 120.076 120.400 0.044 0.000 2.208 1057 K HA 0.610 4.930 4.320 -0.000 0.000 0.241 1057 K C -1.113 175.529 176.600 0.070 0.000 1.087 1057 K CA -0.766 55.551 56.287 0.050 0.000 0.883 1057 K CB 2.168 34.697 32.500 0.048 0.000 1.360 1057 K HN -0.028 nan 8.250 nan 0.000 0.496 1058 T N 0.213 114.811 114.554 0.075 0.000 2.932 1058 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 1058 T C -1.580 173.191 174.700 0.119 0.000 1.039 1058 T CA -0.608 61.549 62.100 0.096 0.000 1.024 1058 T CB 1.352 70.258 68.868 0.064 0.000 1.090 1058 T HN 0.213 nan 8.240 nan 0.000 0.496 1059 V N 2.700 122.718 119.914 0.173 0.000 2.588 1059 V HA 0.668 4.788 4.120 -0.000 0.000 0.304 1059 V C -0.400 175.829 176.094 0.225 0.000 1.042 1059 V CA -0.703 61.724 62.300 0.211 0.000 0.877 1059 V CB 2.003 33.980 31.823 0.256 0.000 0.996 1059 V HN 0.946 nan 8.190 nan 0.000 0.425 1060 S N 2.572 118.370 115.700 0.164 0.000 2.542 1060 S HA 0.796 5.266 4.470 -0.000 0.000 0.293 1060 S C -0.953 173.662 174.600 0.024 0.000 1.089 1060 S CA -0.642 57.607 58.200 0.082 0.000 0.961 1060 S CB 2.256 65.468 63.200 0.020 0.000 1.062 1060 S HN 0.680 nan 8.310 nan 0.000 0.483 1061 V N 1.717 121.603 119.914 -0.046 0.000 2.686 1061 V HA 0.912 5.031 4.120 -0.000 0.000 0.306 1061 V C 0.142 176.197 176.094 -0.066 0.000 1.065 1061 V CA 0.540 62.720 62.300 -0.200 0.000 0.894 1061 V CB 1.193 32.776 31.823 -0.400 0.000 1.004 1061 V HN 1.094 nan 8.190 nan 0.000 0.424 1062 G N 4.202 112.970 108.800 -0.053 0.000 3.091 1062 G HA2 0.293 4.252 3.960 -0.000 0.000 0.137 1062 G HA3 0.293 4.252 3.960 -0.000 0.000 0.137 1062 G C 0.905 175.866 174.900 0.101 0.000 1.180 1062 G CA 0.663 45.803 45.100 0.066 0.000 1.466 1062 G HN 1.278 nan 8.290 nan 0.000 0.704 1063 G N 0.436 109.281 108.800 0.075 0.000 2.414 1063 G HA2 0.001 3.961 3.960 -0.000 0.000 0.215 1063 G HA3 0.001 3.961 3.960 -0.000 0.000 0.215 1063 G C 1.348 176.277 174.900 0.049 0.000 1.188 1063 G CA 1.630 46.783 45.100 0.088 0.000 0.783 1063 G HN 0.542 nan 8.290 nan 0.000 0.537 1064 E N -0.045 120.168 120.200 0.022 0.000 2.153 1064 E HA -0.085 4.264 4.350 -0.000 0.000 0.194 1064 E C 2.679 179.277 176.600 -0.002 0.000 0.988 1064 E CA 0.810 57.219 56.400 0.016 0.000 0.811 1064 E CB -0.069 29.646 29.700 0.026 0.000 0.746 1064 E HN 0.318 nan 8.360 nan 0.000 0.466 1065 V N 0.633 120.514 119.914 -0.054 0.000 2.379 1065 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 1065 V C 2.362 178.414 176.094 -0.070 0.000 1.044 1065 V CA 1.856 64.070 62.300 -0.143 0.000 1.036 1065 V CB -0.767 30.783 31.823 -0.455 0.000 0.664 1065 V HN 0.386 nan 8.190 nan 0.000 0.453 1066 G N -0.073 108.730 108.800 0.004 0.000 2.450 1066 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 1066 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 1066 G C 1.626 176.538 174.900 0.020 0.000 1.130 1066 G CA 0.936 46.066 45.100 0.050 0.000 0.760 1066 G HN 0.483 nan 8.290 nan 0.000 0.557 1067 K N 0.115 120.524 120.400 0.015 0.000 2.032 1067 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 1067 K C 2.690 179.287 176.600 -0.004 0.000 1.048 1067 K CA 1.520 57.811 56.287 0.008 0.000 0.927 1067 K CB -0.250 32.256 32.500 0.010 0.000 0.712 1067 K HN 0.363 nan 8.250 nan 0.000 0.441 1068 Q N 0.408 120.203 119.800 -0.009 0.000 2.234 1068 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 1068 Q C 1.786 177.764 176.000 -0.037 0.000 0.980 1068 Q CA 1.023 56.812 55.803 -0.022 0.000 0.869 1068 Q CB -0.058 28.669 28.738 -0.019 0.000 0.912 1068 Q HN 0.361 nan 8.270 nan 0.000 0.436 1069 L N -1.035 120.182 121.223 -0.010 0.000 2.607 1069 L HA 0.207 4.546 4.340 -0.000 0.000 0.228 1069 L C 0.912 177.779 176.870 -0.004 0.000 1.123 1069 L CA 0.207 55.047 54.840 0.001 0.000 0.890 1069 L CB 0.211 42.323 42.059 0.087 0.000 1.103 1069 L HN 0.310 nan 8.230 nan 0.000 0.468 1070 G N 1.298 110.091 108.800 -0.011 0.000 2.182 1070 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 1070 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 1070 G C -0.039 174.851 174.900 -0.018 0.000 1.042 1070 G CA 0.241 45.334 45.100 -0.012 0.000 0.775 1070 G HN 0.278 nan 8.290 nan 0.000 0.501 1071 V N -4.699 115.200 119.914 -0.025 0.000 3.181 1071 V HA 0.869 4.988 4.120 -0.000 0.000 0.308 1071 V C 1.173 177.235 176.094 -0.052 0.000 1.214 1071 V CA 0.370 62.630 62.300 -0.067 0.000 1.053 1071 V CB 1.091 32.837 31.823 -0.128 0.000 1.069 1071 V HN 0.283 nan 8.190 nan 0.000 0.441 1072 S N 0.409 116.064 115.700 -0.074 0.000 2.368 1072 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 1072 S C 0.219 174.929 174.600 0.183 0.000 1.030 1072 S CA 2.321 60.565 58.200 0.073 0.000 0.999 1072 S CB -0.569 62.753 63.200 0.203 0.000 0.844 1072 S HN 1.074 nan 8.310 nan 0.000 0.459 1073 Y N -3.599 116.717 120.300 0.026 0.000 2.571 1073 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 1073 Y C 0.621 176.585 175.900 0.106 0.000 1.076 1073 Y CA -1.862 56.265 58.100 0.045 0.000 1.029 1073 Y CB 0.088 38.559 38.460 0.018 0.000 1.308 1073 Y HN -0.053 nan 8.280 nan 0.000 0.461 1074 F N 1.398 121.364 119.950 0.026 0.000 2.054 1074 F HA -0.315 4.212 4.527 -0.000 0.000 0.294 1074 F C 1.047 176.788 175.800 -0.097 0.000 1.126 1074 F CA 2.011 59.978 58.000 -0.055 0.000 1.226 1074 F CB 0.083 39.038 39.000 -0.075 0.000 0.947 1074 F HN 0.528 nan 8.300 nan 0.000 0.509 1075 L N 0.448 121.620 121.223 -0.085 0.000 2.715 1075 L HA 0.033 4.373 4.340 -0.000 0.000 0.238 1075 L C 1.553 178.290 176.870 -0.222 0.000 1.212 1075 L CA 0.021 54.705 54.840 -0.261 0.000 1.017 1075 L CB -0.547 41.367 42.059 -0.243 0.000 1.269 1075 L HN 0.347 nan 8.230 nan 0.000 0.452 1076 E N 1.287 121.162 120.200 -0.542 0.000 2.110 1076 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 1076 E C 0.958 177.379 176.600 -0.298 0.000 0.988 1076 E CA 0.899 56.835 56.400 -0.774 0.000 0.804 1076 E CB 0.411 29.498 29.700 -1.021 0.000 0.745 1076 E HN 0.396 nan 8.360 nan 0.000 0.458 1077 R N 0.127 120.497 120.500 -0.217 0.000 2.698 1077 R HA 0.334 4.674 4.340 -0.000 0.000 0.422 1077 R C -0.494 175.747 176.300 -0.099 0.000 1.073 1077 R CA -0.066 55.969 56.100 -0.108 0.000 1.054 1077 R CB 0.981 31.243 30.300 -0.063 0.000 1.373 1077 R HN -0.014 nan 8.270 nan 0.000 0.593 1078 R N 0.626 121.026 120.500 -0.167 0.000 2.764 1078 R HA 0.288 4.628 4.340 -0.000 0.000 0.270 1078 R C -0.838 175.308 176.300 -0.257 0.000 1.014 1078 R CA -0.822 55.153 56.100 -0.209 0.000 0.904 1078 R CB 2.182 32.301 30.300 -0.302 0.000 1.236 1078 R HN 0.169 nan 8.270 nan 0.000 0.466 1079 E N 1.605 121.656 120.200 -0.248 0.000 2.256 1079 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 1079 E C -1.406 174.977 176.600 -0.360 0.000 0.892 1079 E CA -0.968 55.247 56.400 -0.308 0.000 0.775 1079 E CB 2.287 31.937 29.700 -0.084 0.000 1.207 1079 E HN 0.199 nan 8.360 nan 0.000 0.420 1080 L N 1.408 122.334 121.223 -0.494 0.000 2.346 1080 L HA 0.697 5.037 4.340 -0.000 0.000 0.276 1080 L C -0.574 176.107 176.870 -0.316 0.000 1.006 1080 L CA -0.196 54.428 54.840 -0.359 0.000 0.817 1080 L CB 2.030 43.867 42.059 -0.370 0.000 1.272 1080 L HN 0.761 nan 8.230 nan 0.000 0.421 1081 G N 4.411 113.135 108.800 -0.126 0.000 2.502 1081 G HA2 0.608 4.567 3.960 -0.000 0.000 0.311 1081 G HA3 0.608 4.567 3.960 -0.000 0.000 0.311 1081 G C -1.664 173.342 174.900 0.177 0.000 1.270 1081 G CA -0.367 44.710 45.100 -0.038 0.000 0.948 1081 G HN 0.509 nan 8.290 nan 0.000 0.487 1082 V N 3.528 123.611 119.914 0.282 0.000 2.604 1082 V HA 0.581 4.701 4.120 -0.000 0.000 0.305 1082 V C -0.299 175.926 176.094 0.219 0.000 1.043 1082 V CA -0.701 61.740 62.300 0.236 0.000 0.888 1082 V CB 1.845 33.803 31.823 0.225 0.000 0.995 1082 V HN 0.666 nan 8.190 nan 0.000 0.429 1083 I N 3.290 123.926 120.570 0.111 0.000 2.499 1083 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 1083 I C -0.609 175.507 176.117 -0.001 0.000 1.048 1083 I CA -0.593 60.664 61.300 -0.072 0.000 1.062 1083 I CB 2.185 39.977 38.000 -0.347 0.000 1.238 1083 I HN 0.586 nan 8.210 nan 0.000 0.426 1084 N N 5.516 124.204 118.700 -0.020 0.000 2.422 1084 N HA 0.261 5.001 4.740 -0.000 0.000 0.264 1084 N C 0.157 175.483 175.510 -0.306 0.000 1.063 1084 N CA 0.043 52.995 53.050 -0.163 0.000 0.959 1084 N CB 1.121 39.520 38.487 -0.145 0.000 1.087 1084 N HN 0.515 nan 8.380 nan 0.000 0.483 1085 I N 2.036 122.408 120.570 -0.331 0.000 3.462 1085 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 1085 I C 1.442 177.508 176.117 -0.086 0.000 1.236 1085 I CA 0.294 61.396 61.300 -0.329 0.000 1.418 1085 I CB -0.363 37.406 38.000 -0.386 0.000 1.102 1085 I HN 0.659 nan 8.210 nan 0.000 0.441 1086 G N -0.797 107.901 108.800 -0.171 0.000 2.773 1086 G HA2 0.495 4.455 3.960 -0.000 0.000 0.186 1086 G HA3 0.495 4.455 3.960 -0.000 0.000 0.186 1086 G C 0.345 175.272 174.900 0.045 0.000 1.411 1086 G CA -0.005 45.051 45.100 -0.073 0.000 1.054 1086 G HN 0.336 nan 8.290 nan 0.000 0.579 1087 G N -1.056 107.705 108.800 -0.065 0.000 2.616 1087 G HA2 0.556 4.516 3.960 -0.000 0.000 0.268 1087 G HA3 0.556 4.516 3.960 -0.000 0.000 0.268 1087 G C 0.485 175.364 174.900 -0.034 0.000 1.213 1087 G CA 0.362 45.442 45.100 -0.034 0.000 0.926 1087 G HN 1.069 nan 8.290 nan 0.000 0.523 1088 A N -0.990 121.837 122.820 0.011 0.000 2.561 1088 A HA 0.557 4.876 4.320 -0.000 0.000 0.234 1088 A C 0.917 178.525 177.584 0.041 0.000 1.055 1088 A CA 0.966 53.028 52.037 0.041 0.000 0.756 1088 A CB -0.136 18.893 19.000 0.050 0.000 0.986 1088 A HN 1.805 nan 8.150 nan 0.000 0.505 1089 G N -0.515 108.350 108.800 0.108 0.000 2.782 1089 G HA2 0.633 4.592 3.960 -0.000 0.000 0.304 1089 G HA3 0.633 4.592 3.960 -0.000 0.000 0.304 1089 G C -0.915 174.166 174.900 0.302 0.000 1.315 1089 G CA 0.130 45.358 45.100 0.213 0.000 0.791 1089 G HN 0.917 nan 8.290 nan 0.000 0.519 1090 T N -0.164 114.613 114.554 0.371 0.000 2.916 1090 T HA 0.609 4.959 4.350 -0.000 0.000 0.305 1090 T C -1.524 173.222 174.700 0.076 0.000 1.119 1090 T CA -0.303 61.923 62.100 0.209 0.000 1.008 1090 T CB 1.401 70.335 68.868 0.111 0.000 1.129 1090 T HN 0.681 nan 8.240 nan 0.000 0.480 1091 I N 2.843 123.391 120.570 -0.037 0.000 2.497 1091 I HA 0.465 4.635 4.170 -0.000 0.000 0.284 1091 I C -0.861 175.162 176.117 -0.156 0.000 1.060 1091 I CA -0.296 60.822 61.300 -0.303 0.000 1.071 1091 I CB 1.525 39.261 38.000 -0.440 0.000 1.216 1091 I HN 0.508 nan 8.210 nan 0.000 0.442 1092 T N 6.898 121.312 114.554 -0.233 0.000 2.753 1092 T HA 0.354 4.704 4.350 -0.000 0.000 0.297 1092 T C -0.264 174.337 174.700 -0.164 0.000 0.981 1092 T CA -0.317 61.698 62.100 -0.142 0.000 0.956 1092 T CB 1.201 69.990 68.868 -0.132 0.000 0.936 1092 T HN 0.284 nan 8.240 nan 0.000 0.463 1093 V N 4.514 124.393 119.914 -0.058 0.000 2.318 1093 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 1093 V C 0.119 176.170 176.094 -0.071 0.000 1.030 1093 V CA -0.778 61.481 62.300 -0.067 0.000 0.844 1093 V CB 0.464 32.309 31.823 0.037 0.000 1.015 1093 V HN 0.925 nan 8.190 nan 0.000 0.460 1094 D N 4.935 125.271 120.400 -0.105 0.000 2.697 1094 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 1094 D C 1.353 177.596 176.300 -0.094 0.000 1.167 1094 D CA 1.662 55.600 54.000 -0.104 0.000 0.656 1094 D CB -1.032 39.706 40.800 -0.104 0.000 1.025 1094 D HN 1.241 nan 8.370 nan 0.000 0.419 1095 G N -0.013 108.728 108.800 -0.098 0.000 2.363 1095 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.238 1095 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.238 1095 G C 0.324 175.153 174.900 -0.119 0.000 1.062 1095 G CA 0.514 45.556 45.100 -0.097 0.000 0.629 1095 G HN 0.603 nan 8.290 nan 0.000 0.514 1096 Q N 1.023 120.740 119.800 -0.138 0.000 2.307 1096 Q HA 0.467 4.807 4.340 -0.000 0.000 0.261 1096 Q C 0.421 176.239 176.000 -0.303 0.000 1.051 1096 Q CA -0.210 55.451 55.803 -0.237 0.000 0.911 1096 Q CB 0.311 28.891 28.738 -0.264 0.000 1.227 1096 Q HN 0.557 nan 8.270 nan 0.000 0.418 1097 C N 6.038 125.161 119.300 -0.296 0.000 2.452 1097 C HA 0.478 4.938 4.460 -0.000 0.000 0.379 1097 C C -1.128 173.670 174.990 -0.320 0.000 1.275 1097 C CA -0.385 58.502 59.018 -0.217 0.000 2.056 1097 C CB -0.581 27.087 27.740 -0.121 0.000 2.506 1097 C HN 0.825 nan 8.230 nan 0.000 0.560 1098 Y N 3.155 123.427 120.300 -0.048 0.000 2.376 1098 Y HA 0.415 4.965 4.550 -0.000 0.000 0.340 1098 Y C 0.338 176.248 175.900 0.016 0.000 0.965 1098 Y CA -0.473 57.619 58.100 -0.014 0.000 1.078 1098 Y CB 1.179 39.627 38.460 -0.020 0.000 1.193 1098 Y HN 0.607 nan 8.280 nan 0.000 0.452 1099 E N 4.613 124.928 120.200 0.193 0.000 2.089 1099 E HA 0.353 4.703 4.350 -0.000 0.000 0.284 1099 E C -1.180 175.528 176.600 0.181 0.000 1.023 1099 E CA -0.686 55.807 56.400 0.155 0.000 0.819 1099 E CB 0.747 30.511 29.700 0.107 0.000 1.076 1099 E HN 0.390 nan 8.360 nan 0.000 0.396 1100 I N 0.571 121.270 120.570 0.214 0.000 2.359 1100 I HA 0.397 4.567 4.170 -0.000 0.000 0.284 1100 I C 0.617 176.851 176.117 0.194 0.000 1.018 1100 I CA -0.824 60.610 61.300 0.224 0.000 1.173 1100 I CB 1.180 39.360 38.000 0.301 0.000 1.326 1100 I HN 0.356 nan 8.210 nan 0.000 0.462 1101 G N 3.919 112.805 108.800 0.142 0.000 2.535 1101 G HA2 0.109 4.069 3.960 -0.000 0.000 0.282 1101 G HA3 0.109 4.069 3.960 -0.000 0.000 0.282 1101 G C -0.427 174.539 174.900 0.111 0.000 1.350 1101 G CA -0.593 44.579 45.100 0.120 0.000 1.039 1101 G HN 0.847 nan 8.290 nan 0.000 0.509 1102 H N 0.786 119.868 119.070 0.020 0.000 3.070 1102 H HA 0.006 4.562 4.556 -0.000 0.000 0.313 1102 H C 0.673 176.029 175.328 0.046 0.000 0.997 1102 H CA 0.565 56.616 56.048 0.006 0.000 1.438 1102 H CB 0.220 29.987 29.762 0.009 0.000 1.455 1102 H HN 0.578 nan 8.280 nan 0.000 0.575 1103 R N 1.955 122.207 120.500 -0.413 0.000 3.989 1103 R HA -0.171 4.169 4.340 -0.000 0.000 0.377 1103 R C -0.675 175.656 176.300 0.052 0.000 1.158 1103 R CA 0.787 56.762 56.100 -0.209 0.000 1.035 1103 R CB -1.915 28.334 30.300 -0.085 0.000 1.557 1103 R HN 0.630 nan 8.270 nan 0.000 0.551 1104 D N 0.038 120.470 120.400 0.053 0.000 2.312 1104 D HA 0.706 5.346 4.640 -0.000 0.000 0.248 1104 D C 0.154 176.531 176.300 0.129 0.000 1.086 1104 D CA 0.256 54.342 54.000 0.144 0.000 0.948 1104 D CB 1.450 42.331 40.800 0.135 0.000 1.162 1104 D HN 0.309 nan 8.370 nan 0.000 0.446 1105 A N 0.795 123.724 122.820 0.181 0.000 2.527 1105 A HA 0.741 5.061 4.320 -0.000 0.000 0.293 1105 A C -1.737 175.992 177.584 0.242 0.000 1.117 1105 A CA -0.535 51.604 52.037 0.170 0.000 0.723 1105 A CB 1.511 20.537 19.000 0.044 0.000 1.313 1105 A HN 0.391 nan 8.150 nan 0.000 0.411 1106 L N 0.251 121.665 121.223 0.317 0.000 2.455 1106 L HA 0.653 4.993 4.340 -0.000 0.000 0.264 1106 L C -1.678 175.282 176.870 0.150 0.000 0.968 1106 L CA -0.318 54.614 54.840 0.153 0.000 0.827 1106 L CB 1.962 43.982 42.059 -0.065 0.000 1.317 1106 L HN 0.770 nan 8.230 nan 0.000 0.407 1107 Y N 4.873 125.072 120.300 -0.168 0.000 2.328 1107 Y HA 0.763 5.313 4.550 -0.000 0.000 0.336 1107 Y C -1.420 174.299 175.900 -0.302 0.000 0.960 1107 Y CA -0.780 57.050 58.100 -0.451 0.000 1.134 1107 Y CB 1.648 39.702 38.460 -0.677 0.000 1.166 1107 Y HN 0.352 nan 8.280 nan 0.000 0.464 1108 V N 7.022 126.385 119.914 -0.919 0.000 2.357 1108 V HA 0.576 4.696 4.120 -0.000 0.000 0.284 1108 V C 0.619 176.145 176.094 -0.948 0.000 1.018 1108 V CA -0.393 61.482 62.300 -0.708 0.000 0.841 1108 V CB 0.961 32.522 31.823 -0.436 0.000 0.991 1108 V HN 1.027 nan 8.190 nan 0.000 0.437 1109 G N 2.991 111.382 108.800 -0.683 0.000 2.580 1109 G HA2 0.334 4.294 3.960 -0.000 0.000 0.278 1109 G HA3 0.334 4.294 3.960 -0.000 0.000 0.278 1109 G C -0.130 174.634 174.900 -0.228 0.000 1.212 1109 G CA -0.668 44.187 45.100 -0.408 0.000 0.939 1109 G HN 0.740 nan 8.290 nan 0.000 0.513 1110 K N -0.373 119.948 120.400 -0.131 0.000 2.491 1110 K HA 0.332 4.652 4.320 -0.000 0.000 0.279 1110 K C 1.194 177.775 176.600 -0.032 0.000 1.026 1110 K CA 1.164 57.398 56.287 -0.090 0.000 1.070 1110 K CB -0.124 32.336 32.500 -0.067 0.000 0.887 1110 K HN 1.025 nan 8.250 nan 0.000 0.481 1111 G N 2.413 111.244 108.800 0.052 0.000 2.541 1111 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.201 1111 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.201 1111 G C 0.017 174.976 174.900 0.098 0.000 1.026 1111 G CA -0.154 45.019 45.100 0.122 0.000 0.687 1111 G HN 0.961 nan 8.290 nan 0.000 0.492 1112 A N 1.202 124.025 122.820 0.005 0.000 2.566 1112 A HA 0.476 4.795 4.320 -0.000 0.000 0.245 1112 A C 1.525 179.063 177.584 -0.078 0.000 1.056 1112 A CA 1.385 53.383 52.037 -0.066 0.000 0.757 1112 A CB 0.320 19.256 19.000 -0.106 0.000 0.979 1112 A HN 0.300 nan 8.150 nan 0.000 0.508 1113 K N 1.171 121.408 120.400 -0.271 0.000 2.098 1113 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 1113 K C 0.611 177.105 176.600 -0.177 0.000 1.051 1113 K CA 1.221 57.217 56.287 -0.484 0.000 0.957 1113 K CB 0.186 32.374 32.500 -0.519 0.000 0.738 1113 K HN 0.887 nan 8.250 nan 0.000 0.447 1114 E N 0.263 120.384 120.200 -0.133 0.000 2.304 1114 E HA 0.275 4.625 4.350 -0.000 0.000 0.277 1114 E C -1.723 174.798 176.600 -0.132 0.000 0.898 1114 E CA -0.441 55.904 56.400 -0.092 0.000 0.764 1114 E CB 2.089 31.731 29.700 -0.096 0.000 1.216 1114 E HN -0.262 nan 8.360 nan 0.000 0.419 1115 V N 3.911 123.731 119.914 -0.155 0.000 2.448 1115 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 1115 V C -0.483 175.348 176.094 -0.438 0.000 1.025 1115 V CA -0.831 61.269 62.300 -0.333 0.000 0.859 1115 V CB 1.572 33.161 31.823 -0.389 0.000 0.988 1115 V HN 0.503 nan 8.190 nan 0.000 0.431 1116 V N 5.295 124.910 119.914 -0.498 0.000 2.384 1116 V HA 0.523 4.643 4.120 -0.000 0.000 0.287 1116 V C -0.611 175.157 176.094 -0.543 0.000 1.020 1116 V CA -0.426 61.651 62.300 -0.373 0.000 0.850 1116 V CB 1.339 33.056 31.823 -0.177 0.000 0.987 1116 V HN 0.656 nan 8.190 nan 0.000 0.436 1117 F N 3.060 122.933 119.950 -0.129 0.000 2.404 1117 F HA 0.831 5.358 4.527 -0.000 0.000 0.339 1117 F C 0.513 176.336 175.800 0.038 0.000 1.105 1117 F CA -0.285 57.615 58.000 -0.166 0.000 1.087 1117 F CB 1.816 40.693 39.000 -0.204 0.000 1.143 1117 F HN 0.604 nan 8.300 nan 0.000 0.491 1118 A N 1.303 124.310 122.820 0.311 0.000 2.604 1118 A HA 0.746 5.066 4.320 -0.000 0.000 0.295 1118 A C -1.208 176.561 177.584 0.308 0.000 1.067 1118 A CA -0.755 51.438 52.037 0.260 0.000 0.683 1118 A CB 1.215 20.294 19.000 0.131 0.000 1.281 1118 A HN 0.558 nan 8.150 nan 0.000 0.407 1119 S N 0.628 116.442 115.700 0.190 0.000 2.565 1119 S HA 0.539 5.009 4.470 -0.000 0.000 0.290 1119 S C 0.694 175.344 174.600 0.083 0.000 1.150 1119 S CA -0.270 58.000 58.200 0.116 0.000 1.058 1119 S CB 1.086 64.315 63.200 0.049 0.000 1.032 1119 S HN 1.066 nan 8.310 nan 0.000 0.510 1120 I N -0.870 119.738 120.570 0.064 0.000 3.850 1120 I HA 0.541 4.711 4.170 -0.000 0.000 0.333 1120 I C -0.472 175.663 176.117 0.030 0.000 1.511 1120 I CA -0.089 61.241 61.300 0.049 0.000 1.199 1120 I CB -0.304 37.728 38.000 0.053 0.000 1.217 1120 I HN 0.449 nan 8.210 nan 0.000 0.423 1121 D N 0.605 121.019 120.400 0.023 0.000 2.365 1121 D HA -0.058 4.582 4.640 -0.000 0.000 0.131 1121 D C 0.934 177.237 176.300 0.005 0.000 1.072 1121 D CA 0.426 54.433 54.000 0.012 0.000 1.280 1121 D CB 0.697 41.501 40.800 0.006 0.000 2.399 1121 D HN 0.253 nan 8.370 nan 0.000 0.669 1122 T N 0.011 114.570 114.554 0.008 0.000 2.946 1122 T HA -0.019 4.330 4.350 -0.000 0.000 0.271 1122 T C 1.931 176.629 174.700 -0.003 0.000 1.104 1122 T CA 1.380 63.483 62.100 0.005 0.000 1.114 1122 T CB -0.175 68.699 68.868 0.010 0.000 0.867 1122 T HN 0.394 nan 8.240 nan 0.000 0.513 1123 G N 1.910 110.708 108.800 -0.004 0.000 2.421 1123 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 1123 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 1123 G C 1.069 175.960 174.900 -0.014 0.000 1.171 1123 G CA 1.070 46.166 45.100 -0.006 0.000 0.775 1123 G HN 0.777 nan 8.290 nan 0.000 0.543 1124 T N -0.429 114.113 114.554 -0.021 0.000 3.410 1124 T HA 0.532 4.882 4.350 -0.000 0.000 0.328 1124 T C -2.715 171.954 174.700 -0.051 0.000 1.567 1124 T CA -1.668 60.411 62.100 -0.034 0.000 1.626 1124 T CB 2.285 71.132 68.868 -0.035 0.000 0.939 1124 T HN 0.081 nan 8.240 nan 0.000 0.656 1125 P HA 0.256 nan 4.420 nan 0.000 0.270 1125 P C 0.074 177.270 177.300 -0.174 0.000 1.221 1125 P CA -0.154 62.892 63.100 -0.090 0.000 0.788 1125 P CB 0.497 32.148 31.700 -0.082 0.000 0.904 1126 A N 2.281 124.958 122.820 -0.239 0.000 2.340 1126 A HA 0.325 4.645 4.320 -0.000 0.000 0.268 1126 A C 0.162 177.348 177.584 -0.662 0.000 1.100 1126 A CA -0.342 51.396 52.037 -0.498 0.000 0.803 1126 A CB 0.055 18.623 19.000 -0.720 0.000 1.043 1126 A HN 0.459 nan 8.150 nan 0.000 0.488 1127 K N 1.932 121.850 120.400 -0.803 0.000 2.530 1127 K HA 0.336 4.655 4.320 -0.000 0.000 0.230 1127 K C -1.745 174.434 176.600 -0.702 0.000 1.002 1127 K CA 0.059 55.712 56.287 -1.057 0.000 1.014 1127 K CB 0.898 32.690 32.500 -1.181 0.000 1.286 1127 K HN 0.539 nan 8.250 nan 0.000 0.480 1128 F N 2.543 122.376 119.950 -0.195 0.000 2.413 1128 F HA 0.153 4.680 4.527 -0.000 0.000 0.359 1128 F C 0.209 176.127 175.800 0.196 0.000 1.122 1128 F CA -0.641 57.352 58.000 -0.013 0.000 1.160 1128 F CB 0.187 39.090 39.000 -0.161 0.000 1.146 1128 F HN 0.383 nan 8.300 nan 0.000 0.514 1129 Y N 6.210 126.607 120.300 0.161 0.000 2.330 1129 Y HA 0.497 5.047 4.550 -0.000 0.000 0.336 1129 Y C -1.057 174.815 175.900 -0.046 0.000 1.036 1129 Y CA -1.486 56.541 58.100 -0.122 0.000 1.125 1129 Y CB 0.578 38.754 38.460 -0.474 0.000 1.194 1129 Y HN 0.527 nan 8.280 nan 0.000 0.469 1130 Y N 2.946 122.658 120.300 -0.980 0.000 2.581 1130 Y HA 0.716 5.266 4.550 -0.000 0.000 0.345 1130 Y C -1.762 173.690 175.900 -0.747 0.000 1.036 1130 Y CA -1.476 56.225 58.100 -0.663 0.000 1.042 1130 Y CB 1.401 39.670 38.460 -0.317 0.000 1.289 1130 Y HN 0.546 nan 8.280 nan 0.000 0.471 1131 N N 0.809 119.331 118.700 -0.296 0.000 2.249 1131 N HA 0.543 5.283 4.740 -0.000 0.000 0.296 1131 N C -2.010 173.500 175.510 0.000 0.000 1.051 1131 N CA -0.402 52.517 53.050 -0.219 0.000 0.815 1131 N CB 2.151 40.551 38.487 -0.144 0.000 1.487 1131 N HN 0.968 nan 8.380 nan 0.000 0.475 1132 C N 1.993 121.301 119.300 0.013 0.000 2.431 1132 C HA 0.936 5.396 4.460 -0.000 0.000 0.321 1132 C C -0.698 174.244 174.990 -0.081 0.000 1.202 1132 C CA -0.180 58.818 59.018 -0.033 0.000 1.398 1132 C CB -0.377 27.380 27.740 0.029 0.000 2.047 1132 C HN 0.788 nan 8.230 nan 0.000 0.465 1133 A N 6.377 129.132 122.820 -0.108 0.000 2.423 1133 A HA 0.949 5.269 4.320 -0.000 0.000 0.304 1133 A C -3.035 174.487 177.584 -0.103 0.000 1.104 1133 A CA -1.457 50.522 52.037 -0.096 0.000 0.757 1133 A CB 1.305 20.264 19.000 -0.068 0.000 1.313 1133 A HN 0.645 nan 8.150 nan 0.000 0.423 1134 P HA 0.358 nan 4.420 nan 0.000 0.268 1134 P C -0.717 176.522 177.300 -0.103 0.000 1.205 1134 P CA 0.460 63.524 63.100 -0.061 0.000 0.771 1134 P CB 0.937 32.630 31.700 -0.011 0.000 0.858 1135 A N 2.465 125.243 122.820 -0.069 0.000 2.359 1135 A HA 0.460 4.780 4.320 -0.000 0.000 0.303 1135 A C -0.012 177.603 177.584 0.051 0.000 1.066 1135 A CA -0.325 51.668 52.037 -0.074 0.000 0.730 1135 A CB 0.586 19.560 19.000 -0.043 0.000 1.211 1135 A HN 0.560 nan 8.150 nan 0.000 0.439 1136 H N 1.154 120.213 119.070 -0.018 0.000 2.497 1136 H HA 0.147 4.703 4.556 -0.000 0.000 0.282 1136 H C 0.388 175.673 175.328 -0.072 0.000 1.003 1136 H CA 1.555 57.583 56.048 -0.034 0.000 1.307 1136 H CB 0.326 30.079 29.762 -0.015 0.000 1.437 1136 H HN 0.622 nan 8.280 nan 0.000 0.544 1137 T N -0.186 114.362 114.554 -0.010 0.000 2.916 1137 T HA 0.417 4.767 4.350 -0.000 0.000 0.292 1137 T C 0.140 174.680 174.700 -0.266 0.000 1.055 1137 T CA -1.013 60.982 62.100 -0.176 0.000 1.009 1137 T CB 2.490 71.151 68.868 -0.345 0.000 1.118 1137 T HN 0.191 nan 8.240 nan 0.000 0.497 1138 T N 0.066 114.457 114.554 -0.271 0.000 2.837 1138 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 1138 T C -1.050 173.469 174.700 -0.303 0.000 0.984 1138 T CA -0.523 61.462 62.100 -0.192 0.000 1.049 1138 T CB 0.151 68.965 68.868 -0.090 0.000 0.947 1138 T HN 0.557 nan 8.240 nan 0.000 0.472 1139 Y N 2.372 122.722 120.300 0.085 0.000 2.549 1139 Y HA 0.538 5.088 4.550 -0.000 0.000 0.339 1139 Y C -1.877 174.101 175.900 0.129 0.000 1.053 1139 Y CA -2.687 55.474 58.100 0.100 0.000 1.105 1139 Y CB 1.870 40.390 38.460 0.101 0.000 1.258 1139 Y HN 0.580 nan 8.280 nan 0.000 0.478 1140 P HA -0.013 nan 4.420 nan 0.000 0.266 1140 P C -0.489 176.938 177.300 0.212 0.000 1.195 1140 P CA -0.002 63.207 63.100 0.182 0.000 0.768 1140 P CB 0.666 32.449 31.700 0.138 0.000 0.838 1141 T N 3.264 117.881 114.554 0.105 0.000 2.916 1141 T HA 0.178 4.528 4.350 -0.000 0.000 0.303 1141 T C 0.239 174.965 174.700 0.042 0.000 1.025 1141 T CA 0.404 62.513 62.100 0.015 0.000 1.142 1141 T CB 0.096 68.933 68.868 -0.051 0.000 0.947 1141 T HN 0.435 nan 8.240 nan 0.000 0.544 1142 K N 2.261 122.677 120.400 0.027 0.000 2.525 1142 K HA 0.385 4.705 4.320 -0.000 0.000 0.254 1142 K C -1.089 175.511 176.600 -0.001 0.000 0.934 1142 K CA -0.876 55.426 56.287 0.024 0.000 0.802 1142 K CB 1.601 34.157 32.500 0.094 0.000 1.295 1142 K HN 0.466 nan 8.250 nan 0.000 0.433 1143 K N 3.157 123.543 120.400 -0.023 0.000 2.172 1143 K HA 0.383 4.703 4.320 -0.000 0.000 0.276 1143 K C -1.335 175.330 176.600 0.108 0.000 1.013 1143 K CA -0.587 55.717 56.287 0.028 0.000 0.913 1143 K CB 1.322 33.849 32.500 0.045 0.000 1.055 1143 K HN 0.315 nan 8.250 nan 0.000 0.461 1144 V N 3.807 123.814 119.914 0.154 0.000 2.483 1144 V HA 0.282 4.402 4.120 -0.000 0.000 0.297 1144 V C -0.159 175.983 176.094 0.080 0.000 1.027 1144 V CA -0.845 61.516 62.300 0.100 0.000 0.855 1144 V CB 1.502 33.392 31.823 0.111 0.000 0.995 1144 V HN 1.035 nan 8.190 nan 0.000 0.424 1145 T N 2.173 116.727 114.554 0.000 0.000 2.952 1145 T HA 0.514 4.864 4.350 -0.000 0.000 0.286 1145 T C -2.032 172.586 174.700 -0.137 0.000 1.024 1145 T CA -2.201 59.899 62.100 -0.000 0.000 1.029 1145 T CB 2.179 71.059 68.868 0.022 0.000 1.094 1145 T HN 0.320 nan 8.240 nan 0.000 0.515 1146 P HA -0.148 nan 4.420 nan 0.000 0.217 1146 P C 1.165 178.374 177.300 -0.151 0.000 1.151 1146 P CA 1.168 64.172 63.100 -0.160 0.000 0.849 1146 P CB -0.001 31.684 31.700 -0.026 0.000 0.787 1147 D N -0.145 120.205 120.400 -0.083 0.000 2.137 1147 D HA -0.206 4.434 4.640 -0.000 0.000 0.189 1147 D C 1.812 178.061 176.300 -0.086 0.000 0.998 1147 D CA 1.478 55.440 54.000 -0.062 0.000 0.839 1147 D CB -0.595 40.187 40.800 -0.030 0.000 0.962 1147 D HN 0.441 nan 8.370 nan 0.000 0.446 1148 E N 0.836 120.979 120.200 -0.096 0.000 2.333 1148 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 1148 E C 0.759 177.273 176.600 -0.143 0.000 1.007 1148 E CA 0.259 56.601 56.400 -0.097 0.000 0.845 1148 E CB -0.017 29.637 29.700 -0.076 0.000 0.766 1148 E HN 0.058 nan 8.360 nan 0.000 0.507 1149 V N 2.077 121.853 119.914 -0.230 0.000 2.614 1149 V HA 0.010 4.130 4.120 -0.000 0.000 0.291 1149 V C 0.274 176.274 176.094 -0.157 0.000 1.049 1149 V CA -0.155 61.980 62.300 -0.276 0.000 1.038 1149 V CB 1.547 33.065 31.823 -0.509 0.000 0.980 1149 V HN 0.099 nan 8.190 nan 0.000 0.481 1150 S N 6.812 122.449 115.700 -0.104 0.000 3.170 1150 S HA 0.274 4.744 4.470 -0.000 0.000 0.257 1150 S C -2.026 172.554 174.600 -0.034 0.000 1.284 1150 S CA -0.836 57.331 58.200 -0.054 0.000 0.973 1150 S CB 0.159 63.342 63.200 -0.029 0.000 1.330 1150 S HN 0.718 nan 8.310 nan 0.000 0.493 1151 P HA 0.083 nan 4.420 nan 0.000 0.264 1151 P C -0.746 176.561 177.300 0.011 0.000 1.183 1151 P CA -0.052 63.041 63.100 -0.011 0.000 0.763 1151 P CB 0.637 32.327 31.700 -0.016 0.000 0.807 1152 V N 3.682 123.617 119.914 0.034 0.000 2.540 1152 V HA 0.290 4.410 4.120 -0.000 0.000 0.302 1152 V C 0.402 176.520 176.094 0.040 0.000 1.035 1152 V CA -0.306 62.017 62.300 0.039 0.000 0.873 1152 V CB 2.035 33.894 31.823 0.059 0.000 0.992 1152 V HN 0.550 nan 8.190 nan 0.000 0.428 1153 T N 6.382 120.953 114.554 0.029 0.000 2.767 1153 T HA 0.719 5.069 4.350 -0.000 0.000 0.284 1153 T C -0.629 174.087 174.700 0.027 0.000 0.973 1153 T CA -0.184 61.931 62.100 0.026 0.000 0.996 1153 T CB 1.085 69.964 68.868 0.017 0.000 0.927 1153 T HN 0.226 nan 8.240 nan 0.000 0.456 1154 L N 1.756 122.999 121.223 0.033 0.000 2.250 1154 L HA 0.884 5.224 4.340 -0.000 0.000 0.252 1154 L C 0.721 177.611 176.870 0.032 0.000 1.054 1154 L CA 0.104 54.962 54.840 0.031 0.000 0.856 1154 L CB 1.256 43.337 42.059 0.038 0.000 1.443 1154 L HN 0.936 nan 8.230 nan 0.000 0.427 1155 G N 0.842 109.658 108.800 0.026 0.000 2.855 1155 G HA2 0.022 3.982 3.960 -0.000 0.000 0.352 1155 G HA3 0.022 3.982 3.960 -0.000 0.000 0.352 1155 G C -1.297 173.615 174.900 0.020 0.000 1.415 1155 G CA -0.109 45.008 45.100 0.028 0.000 0.871 1155 G HN 0.798 nan 8.290 nan 0.000 0.543 1156 D N -1.254 119.157 120.400 0.019 0.000 2.756 1156 D HA 0.358 4.998 4.640 -0.000 0.000 0.226 1156 D C 1.380 177.692 176.300 0.020 0.000 1.186 1156 D CA -0.385 53.623 54.000 0.013 0.000 0.845 1156 D CB 0.874 41.675 40.800 0.002 0.000 1.610 1156 D HN 0.406 nan 8.370 nan 0.000 0.465 1157 N N 1.393 120.104 118.700 0.019 0.000 2.348 1157 N HA -0.168 4.571 4.740 -0.000 0.000 0.185 1157 N C 1.563 177.087 175.510 0.023 0.000 1.019 1157 N CA 0.327 53.392 53.050 0.024 0.000 0.880 1157 N CB 0.321 38.819 38.487 0.017 0.000 0.965 1157 N HN 0.273 nan 8.380 nan 0.000 0.437 1158 L N 1.428 122.658 121.223 0.011 0.000 1.961 1158 L HA -0.134 4.205 4.340 -0.000 0.000 0.210 1158 L C 2.285 179.155 176.870 -0.000 0.000 1.072 1158 L CA 1.760 56.601 54.840 0.002 0.000 0.749 1158 L CB -1.008 41.046 42.059 -0.009 0.000 0.889 1158 L HN 0.219 nan 8.230 nan 0.000 0.432 1159 T N -3.807 110.741 114.554 -0.009 0.000 3.160 1159 T HA 0.024 4.373 4.350 -0.000 0.000 0.257 1159 T C 1.158 175.873 174.700 0.025 0.000 1.147 1159 T CA 0.658 62.738 62.100 -0.034 0.000 1.064 1159 T CB -0.315 68.516 68.868 -0.063 0.000 0.949 1159 T HN 0.403 nan 8.240 nan 0.000 0.526 1160 S N 0.783 116.526 115.700 0.071 0.000 3.635 1160 S HA -0.241 4.229 4.470 -0.000 0.000 0.328 1160 S C 0.805 175.509 174.600 0.173 0.000 1.135 1160 S CA 1.083 59.366 58.200 0.139 0.000 0.942 1160 S CB -2.179 61.164 63.200 0.239 0.000 0.930 1160 S HN 0.882 nan 8.310 nan 0.000 0.512 1161 N N 0.546 119.315 118.700 0.116 0.000 2.349 1161 N HA 0.198 4.938 4.740 -0.000 0.000 0.216 1161 N C 0.381 175.939 175.510 0.080 0.000 1.025 1161 N CA -0.181 52.943 53.050 0.124 0.000 1.074 1161 N CB -0.088 38.452 38.487 0.088 0.000 1.323 1161 N HN 0.315 nan 8.380 nan 0.000 0.560 1162 R N 1.980 122.512 120.500 0.054 0.000 2.533 1162 R HA -0.178 4.162 4.340 -0.000 0.000 0.280 1162 R C -1.180 175.135 176.300 0.024 0.000 0.989 1162 R CA 0.608 56.728 56.100 0.034 0.000 0.864 1162 R CB -1.044 29.270 30.300 0.025 0.000 2.274 1162 R HN 0.485 nan 8.270 nan 0.000 0.522 1163 R N 0.519 121.037 120.500 0.031 0.000 2.740 1163 R HA 0.635 4.975 4.340 -0.000 0.000 0.273 1163 R C -1.136 175.177 176.300 0.022 0.000 0.998 1163 R CA -1.006 55.104 56.100 0.016 0.000 0.900 1163 R CB 1.485 31.811 30.300 0.043 0.000 1.223 1163 R HN 0.183 nan 8.270 nan 0.000 0.466 1164 T N 3.223 117.781 114.554 0.007 0.000 2.758 1164 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 1164 T C 0.271 174.989 174.700 0.031 0.000 0.981 1164 T CA -0.761 61.351 62.100 0.020 0.000 0.965 1164 T CB 0.528 69.403 68.868 0.011 0.000 0.927 1164 T HN 0.520 nan 8.240 nan 0.000 0.448 1165 I N 1.543 122.155 120.570 0.070 0.000 2.304 1165 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 1165 I C -0.747 175.441 176.117 0.118 0.000 1.018 1165 I CA -0.898 60.478 61.300 0.127 0.000 1.260 1165 I CB 0.657 38.780 38.000 0.205 0.000 1.390 1165 I HN 0.360 nan 8.210 nan 0.000 0.475 1166 N N 6.222 124.992 118.700 0.116 0.000 2.501 1166 N HA 0.311 5.051 4.740 -0.000 0.000 0.245 1166 N C -1.143 174.412 175.510 0.076 0.000 0.974 1166 N CA -0.784 52.295 53.050 0.049 0.000 0.941 1166 N CB 1.403 39.912 38.487 0.037 0.000 1.122 1166 N HN 0.535 nan 8.380 nan 0.000 0.507 1167 K N 2.177 122.597 120.400 0.034 0.000 2.273 1167 K HA 0.149 4.469 4.320 -0.000 0.000 0.287 1167 K C -0.079 176.442 176.600 -0.132 0.000 1.089 1167 K CA -0.216 56.091 56.287 0.033 0.000 0.909 1167 K CB 0.692 33.264 32.500 0.120 0.000 1.123 1167 K HN 0.596 nan 8.250 nan 0.000 0.473 1168 Y N 1.313 121.373 120.300 -0.400 0.000 2.177 1168 Y HA 0.010 4.560 4.550 -0.000 0.000 0.291 1168 Y C 0.553 176.165 175.900 -0.480 0.000 1.117 1168 Y CA 0.623 58.390 58.100 -0.554 0.000 1.114 1168 Y CB 0.330 38.213 38.460 -0.962 0.000 1.017 1168 Y HN 0.377 nan 8.280 nan 0.000 0.505 1169 F N 1.391 121.331 119.950 -0.017 0.000 2.308 1169 F HA 0.499 5.026 4.527 -0.000 0.000 0.370 1169 F C -0.481 175.265 175.800 -0.090 0.000 1.100 1169 F CA -0.925 57.018 58.000 -0.095 0.000 1.108 1169 F CB 0.762 39.691 39.000 -0.117 0.000 1.293 1169 F HN -0.316 nan 8.300 nan 0.000 0.478 1170 V N 0.678 120.643 119.914 0.084 0.000 3.178 1170 V HA 0.439 4.559 4.120 -0.000 0.000 0.302 1170 V C -2.550 173.541 176.094 -0.005 0.000 1.262 1170 V CA -2.259 60.076 62.300 0.058 0.000 1.030 1170 V CB 1.803 33.686 31.823 0.099 0.000 1.074 1170 V HN 0.138 nan 8.190 nan 0.000 0.438 1171 P HA -0.225 nan 4.420 nan 0.000 0.219 1171 P C 0.852 178.123 177.300 -0.048 0.000 1.158 1171 P CA 2.443 65.512 63.100 -0.052 0.000 0.895 1171 P CB -0.038 31.649 31.700 -0.021 0.000 0.792 1172 D N -1.357 119.033 120.400 -0.016 0.000 2.378 1172 D HA -0.064 4.576 4.640 -0.000 0.000 0.227 1172 D C 1.603 177.887 176.300 -0.027 0.000 1.012 1172 D CA 0.415 54.404 54.000 -0.017 0.000 0.905 1172 D CB -0.791 40.008 40.800 -0.001 0.000 0.895 1172 D HN 0.188 nan 8.370 nan 0.000 0.532 1173 V N -0.497 119.397 119.914 -0.033 0.000 3.151 1173 V HA 0.339 4.458 4.120 -0.000 0.000 0.241 1173 V C 0.337 176.405 176.094 -0.044 0.000 1.173 1173 V CA 0.707 62.987 62.300 -0.034 0.000 1.154 1173 V CB 0.261 32.066 31.823 -0.031 0.000 0.898 1173 V HN 0.357 nan 8.190 nan 0.000 0.473 1174 L N -1.885 119.288 121.223 -0.082 0.000 3.041 1174 L HA 0.666 5.006 4.340 -0.000 0.000 0.278 1174 L C -1.411 175.291 176.870 -0.279 0.000 1.051 1174 L CA -0.972 53.775 54.840 -0.156 0.000 0.957 1174 L CB 1.748 43.713 42.059 -0.157 0.000 1.538 1174 L HN -0.014 nan 8.230 nan 0.000 0.393 1175 E N 0.755 120.695 120.200 -0.433 0.000 2.204 1175 E HA 0.652 5.001 4.350 -0.000 0.000 0.276 1175 E C -1.075 174.969 176.600 -0.928 0.000 0.974 1175 E CA -0.401 55.571 56.400 -0.712 0.000 0.815 1175 E CB 2.159 31.253 29.700 -1.009 0.000 1.119 1175 E HN 0.768 nan 8.360 nan 0.000 0.393 1176 T N -1.857 112.255 114.554 -0.737 0.000 2.843 1176 T HA 0.248 4.598 4.350 -0.000 0.000 0.302 1176 T C 0.641 175.278 174.700 -0.104 0.000 1.232 1176 T CA -0.796 61.054 62.100 -0.415 0.000 1.009 1176 T CB 0.733 69.348 68.868 -0.421 0.000 1.254 1176 T HN 0.546 nan 8.240 nan 0.000 0.504 1177 C N 0.045 119.426 119.300 0.135 0.000 2.518 1177 C HA 0.130 4.589 4.460 -0.000 0.000 0.279 1177 C C 2.500 177.496 174.990 0.009 0.000 1.279 1177 C CA 0.595 59.684 59.018 0.119 0.000 1.703 1177 C CB -0.959 26.814 27.740 0.056 0.000 2.072 1177 C HN 0.945 nan 8.230 nan 0.000 0.487 1178 Q N -1.492 118.303 119.800 -0.008 0.000 2.563 1178 Q HA 0.235 4.575 4.340 -0.000 0.000 0.236 1178 Q C 0.018 176.023 176.000 0.008 0.000 0.792 1178 Q CA -0.392 55.404 55.803 -0.011 0.000 0.960 1178 Q CB -0.104 28.614 28.738 -0.033 0.000 1.304 1178 Q HN 0.315 nan 8.270 nan 0.000 0.566 1179 L N 1.982 123.209 121.223 0.006 0.000 2.578 1179 L HA 0.010 4.349 4.340 -0.000 0.000 0.279 1179 L C -0.811 176.085 176.870 0.044 0.000 1.227 1179 L CA 1.163 56.016 54.840 0.022 0.000 0.900 1179 L CB 0.591 42.658 42.059 0.014 0.000 1.144 1179 L HN -0.050 nan 8.230 nan 0.000 0.496 1180 S N 6.228 121.986 115.700 0.096 0.000 2.672 1180 S HA 0.745 5.215 4.470 -0.000 0.000 0.291 1180 S C -0.610 174.016 174.600 0.042 0.000 1.145 1180 S CA -0.665 57.620 58.200 0.141 0.000 1.013 1180 S CB 1.323 64.667 63.200 0.241 0.000 1.017 1180 S HN 0.602 nan 8.310 nan 0.000 0.487 1181 M N 1.940 121.425 119.600 -0.191 0.000 2.550 1181 M HA 0.780 5.260 4.480 -0.000 0.000 0.292 1181 M C 0.038 175.498 176.300 -1.400 0.000 1.221 1181 M CA -0.563 54.298 55.300 -0.732 0.000 0.873 1181 M CB 2.740 35.200 32.600 -0.233 0.000 1.727 1181 M HN 0.782 nan 8.290 nan 0.000 0.459 1182 G N 0.886 108.374 108.800 -2.188 0.000 2.649 1182 G HA2 0.734 4.694 3.960 -0.000 0.000 0.290 1182 G HA3 0.734 4.694 3.960 -0.000 0.000 0.290 1182 G C -2.584 171.680 174.900 -1.061 0.000 1.426 1182 G CA -0.719 43.457 45.100 -1.539 0.000 0.794 1182 G HN 0.731 nan 8.290 nan 0.000 0.483 1183 L N 0.579 121.596 121.223 -0.343 0.000 2.376 1183 L HA 0.749 5.089 4.340 -0.000 0.000 0.275 1183 L C -0.744 176.090 176.870 -0.060 0.000 0.987 1183 L CA -0.414 54.326 54.840 -0.168 0.000 0.828 1183 L CB 2.074 44.112 42.059 -0.036 0.000 1.249 1183 L HN 0.524 nan 8.230 nan 0.000 0.409 1184 T N 3.647 118.038 114.554 -0.272 0.000 2.807 1184 T HA 0.354 4.704 4.350 -0.000 0.000 0.279 1184 T C -0.961 173.531 174.700 -0.348 0.000 0.993 1184 T CA -0.324 61.580 62.100 -0.326 0.000 0.970 1184 T CB 1.521 70.038 68.868 -0.584 0.000 0.950 1184 T HN 0.602 nan 8.240 nan 0.000 0.441 1185 E N 3.301 123.401 120.200 -0.166 0.000 2.199 1185 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 1185 E C -0.847 175.680 176.600 -0.122 0.000 0.882 1185 E CA -0.634 55.676 56.400 -0.150 0.000 0.759 1185 E CB 0.922 30.570 29.700 -0.088 0.000 1.148 1185 E HN 0.507 nan 8.360 nan 0.000 0.412 1186 L N 3.205 124.315 121.223 -0.188 0.000 2.331 1186 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 1186 L C 0.338 177.143 176.870 -0.108 0.000 1.106 1186 L CA -0.557 54.183 54.840 -0.167 0.000 0.824 1186 L CB 1.112 42.967 42.059 -0.340 0.000 1.142 1186 L HN 0.634 nan 8.230 nan 0.000 0.443 1187 A N 6.144 128.932 122.820 -0.054 0.000 2.492 1187 A HA 0.378 4.698 4.320 -0.000 0.000 0.254 1187 A C -2.171 175.397 177.584 -0.027 0.000 1.091 1187 A CA -1.172 50.847 52.037 -0.030 0.000 0.768 1187 A CB -0.463 18.532 19.000 -0.010 0.000 1.028 1187 A HN 0.464 nan 8.150 nan 0.000 0.498 1188 P HA 0.052 nan 4.420 nan 0.000 0.264 1188 P C 1.191 178.491 177.300 -0.001 0.000 1.156 1188 P CA 2.291 65.384 63.100 -0.012 0.000 0.756 1188 P CB 0.377 32.074 31.700 -0.004 0.000 0.764 1189 G N 1.685 110.489 108.800 0.005 0.000 2.234 1189 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 1189 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 1189 G C 0.173 175.091 174.900 0.029 0.000 0.997 1189 G CA -0.420 44.690 45.100 0.017 0.000 0.623 1189 G HN 0.599 nan 8.290 nan 0.000 0.514 1190 N N 0.129 118.842 118.700 0.021 0.000 2.443 1190 N HA 0.673 5.413 4.740 -0.000 0.000 0.295 1190 N C 0.673 176.201 175.510 0.030 0.000 1.076 1190 N CA -0.176 52.901 53.050 0.044 0.000 0.919 1190 N CB 1.471 39.976 38.487 0.030 0.000 1.176 1190 N HN 0.200 nan 8.380 nan 0.000 0.487 1191 L N -0.418 120.856 121.223 0.086 0.000 3.217 1191 L HA 0.386 4.725 4.340 -0.000 0.000 0.288 1191 L C -0.625 176.254 176.870 0.016 0.000 1.202 1191 L CA -0.274 54.593 54.840 0.044 0.000 1.027 1191 L CB 0.359 42.387 42.059 -0.052 0.000 1.427 1191 L HN 0.370 nan 8.230 nan 0.000 0.600 1192 W N 1.627 122.998 121.300 0.119 0.000 2.573 1192 W HA 0.309 4.969 4.660 -0.000 0.000 0.326 1192 W C 0.830 177.443 176.519 0.158 0.000 1.049 1192 W CA -0.545 56.879 57.345 0.131 0.000 1.220 1192 W CB 0.947 30.441 29.460 0.058 0.000 1.373 1192 W HN 0.016 nan 8.180 nan 0.000 0.507 1193 N N 1.198 120.175 118.700 0.461 0.000 2.380 1193 N HA 0.313 5.053 4.740 -0.000 0.000 0.255 1193 N C -0.632 175.086 175.510 0.347 0.000 1.158 1193 N CA -0.241 53.069 53.050 0.434 0.000 0.878 1193 N CB 0.326 39.132 38.487 0.532 0.000 1.138 1193 N HN 0.358 nan 8.380 nan 0.000 0.509 1204 M N 0.977 120.596 119.600 0.031 0.000 2.508 1204 M HA 0.799 5.279 4.480 -0.000 0.000 0.327 1204 M C -1.022 175.276 176.300 -0.003 0.000 1.160 1204 M CA 0.111 55.408 55.300 -0.005 0.000 0.980 1204 M CB 2.258 34.856 32.600 -0.003 0.000 1.693 1204 M HN 0.386 nan 8.290 nan 0.000 0.452 1205 E N 1.188 121.368 120.200 -0.034 0.000 2.392 1205 E HA 0.836 5.186 4.350 -0.000 0.000 0.269 1205 E C -1.507 175.138 176.600 0.075 0.000 0.924 1205 E CA -1.026 55.377 56.400 0.005 0.000 0.784 1205 E CB 2.733 32.415 29.700 -0.030 0.000 1.292 1205 E HN 0.576 nan 8.360 nan 0.000 0.447 1206 V N 1.886 121.832 119.914 0.052 0.000 2.588 1206 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 1206 V C -1.504 174.620 176.094 0.050 0.000 1.042 1206 V CA -0.823 61.544 62.300 0.111 0.000 0.877 1206 V CB 0.937 32.808 31.823 0.080 0.000 0.996 1206 V HN 0.566 nan 8.190 nan 0.000 0.425 1207 Y N 4.035 124.325 120.300 -0.016 0.000 2.341 1207 Y HA 0.598 5.148 4.550 -0.000 0.000 0.338 1207 Y C -0.517 175.254 175.900 -0.217 0.000 0.965 1207 Y CA -1.110 56.920 58.100 -0.116 0.000 1.108 1207 Y CB 1.864 40.119 38.460 -0.341 0.000 1.180 1207 Y HN 0.630 nan 8.280 nan 0.000 0.458 1208 F N 4.432 124.224 119.950 -0.263 0.000 2.427 1208 F HA 0.544 5.071 4.527 -0.000 0.000 0.348 1208 F C -1.567 174.128 175.800 -0.175 0.000 1.125 1208 F CA -1.070 56.720 58.000 -0.350 0.000 0.989 1208 F CB 0.530 38.994 39.000 -0.894 0.000 1.165 1208 F HN 0.367 nan 8.300 nan 0.000 0.442 1209 Y N 7.492 127.433 120.300 -0.598 0.000 2.326 1209 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 1209 Y C -0.343 175.281 175.900 -0.461 0.000 1.023 1209 Y CA -0.686 57.199 58.100 -0.358 0.000 1.143 1209 Y CB 0.792 39.064 38.460 -0.313 0.000 1.183 1209 Y HN 0.567 nan 8.280 nan 0.000 0.485 1210 F N -0.825 119.025 119.950 -0.166 0.000 3.049 1210 F HA 0.482 5.009 4.527 -0.000 0.000 0.329 1210 F C 0.183 176.035 175.800 0.087 0.000 1.208 1210 F CA -2.047 55.906 58.000 -0.079 0.000 0.956 1210 F CB 0.506 39.503 39.000 -0.005 0.000 1.469 1210 F HN 0.272 nan 8.300 nan 0.000 0.516 1211 N N 0.728 119.552 118.700 0.207 0.000 2.727 1211 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 1211 N C -1.231 174.300 175.510 0.034 0.000 1.048 1211 N CA 1.313 54.422 53.050 0.099 0.000 0.714 1211 N CB -0.918 37.533 38.487 -0.059 0.000 0.959 1211 N HN 0.839 nan 8.380 nan 0.000 0.544 1212 M N -1.488 118.150 119.600 0.063 0.000 2.263 1212 M HA 0.455 4.935 4.480 -0.000 0.000 0.295 1212 M C -0.728 175.602 176.300 0.049 0.000 1.028 1212 M CA -0.983 54.346 55.300 0.048 0.000 0.921 1212 M CB 1.394 34.012 32.600 0.030 0.000 1.601 1212 M HN -0.135 nan 8.290 nan 0.000 0.440 1213 D N 2.447 122.872 120.400 0.042 0.000 2.622 1213 D HA -0.089 4.551 4.640 -0.000 0.000 0.227 1213 D C 0.230 176.556 176.300 0.043 0.000 1.159 1213 D CA 0.744 54.768 54.000 0.040 0.000 0.865 1213 D CB 0.525 41.343 40.800 0.029 0.000 1.207 1213 D HN 0.609 nan 8.370 nan 0.000 0.492 1214 D N 0.228 120.655 120.400 0.045 0.000 2.263 1214 D HA -0.127 4.512 4.640 -0.000 0.000 0.208 1214 D C 1.363 177.696 176.300 0.056 0.000 0.971 1214 D CA 1.034 55.063 54.000 0.049 0.000 0.867 1214 D CB -0.058 40.763 40.800 0.035 0.000 0.929 1214 D HN 0.549 nan 8.370 nan 0.000 0.492 1215 D N 0.195 120.622 120.400 0.045 0.000 2.301 1215 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 1215 D C 0.895 177.223 176.300 0.048 0.000 0.979 1215 D CA 0.090 54.119 54.000 0.048 0.000 0.874 1215 D CB -0.603 40.215 40.800 0.030 0.000 0.968 1215 D HN 0.077 nan 8.370 nan 0.000 0.510 1216 A N 0.003 122.834 122.820 0.020 0.000 2.406 1216 A HA 0.516 4.836 4.320 -0.000 0.000 0.243 1216 A C 0.711 178.229 177.584 -0.110 0.000 1.082 1216 A CA 0.091 52.110 52.037 -0.031 0.000 0.786 1216 A CB 0.010 18.995 19.000 -0.025 0.000 1.029 1216 A HN 0.787 nan 8.150 nan 0.000 0.495 1217 C N -1.414 117.745 119.300 -0.236 0.000 3.332 1217 C HA 0.834 5.294 4.460 -0.000 0.000 0.329 1217 C C -0.977 173.683 174.990 -0.551 0.000 1.434 1217 C CA -0.627 58.092 59.018 -0.498 0.000 1.314 1217 C CB 0.802 28.114 27.740 -0.713 0.000 1.664 1217 C HN 0.907 nan 8.230 nan 0.000 0.457 1218 V N 0.967 120.416 119.914 -0.775 0.000 2.638 1218 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 1218 V C -1.158 174.450 176.094 -0.810 0.000 1.052 1218 V CA -0.074 61.724 62.300 -0.836 0.000 0.885 1218 V CB 1.671 32.695 31.823 -1.331 0.000 0.999 1218 V HN 0.753 nan 8.190 nan 0.000 0.424 1219 F N 4.020 123.637 119.950 -0.556 0.000 2.368 1219 F HA 0.341 4.868 4.527 -0.000 0.000 0.362 1219 F C 0.715 176.299 175.800 -0.359 0.000 1.137 1219 F CA -0.158 57.584 58.000 -0.432 0.000 1.161 1219 F CB 0.164 38.873 39.000 -0.484 0.000 1.265 1219 F HN 0.500 nan 8.300 nan 0.000 0.530 1220 H N 5.685 124.596 119.070 -0.264 0.000 2.723 1220 H HA 0.247 4.803 4.556 -0.000 0.000 0.294 1220 H C -0.403 174.894 175.328 -0.051 0.000 1.079 1220 H CA -0.607 55.330 56.048 -0.185 0.000 1.411 1220 H CB 0.803 30.470 29.762 -0.159 0.000 1.439 1220 H HN 0.325 nan 8.280 nan 0.000 0.474 1221 M N 7.097 126.440 119.600 -0.429 0.000 2.180 1221 M HA 0.208 4.688 4.480 -0.000 0.000 0.358 1221 M C 0.292 176.440 176.300 -0.253 0.000 1.233 1221 M CA -0.081 55.096 55.300 -0.206 0.000 1.114 1221 M CB 0.453 32.982 32.600 -0.118 0.000 1.594 1221 M HN 0.692 nan 8.290 nan 0.000 0.467 1222 M N 0.729 120.278 119.600 -0.086 0.000 3.079 1222 M HA 0.975 5.455 4.480 -0.000 0.000 0.277 1222 M C -0.096 176.197 176.300 -0.012 0.000 1.317 1222 M CA -0.402 54.849 55.300 -0.082 0.000 0.793 1222 M CB 2.268 34.791 32.600 -0.129 0.000 1.690 1222 M HN 0.759 nan 8.290 nan 0.000 0.451 1223 G N 0.536 109.369 108.800 0.056 0.000 2.612 1223 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.686 1223 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.686 1223 G C -1.560 173.509 174.900 0.281 0.000 1.274 1223 G CA -0.721 44.541 45.100 0.270 0.000 0.849 1223 G HN 1.038 nan 8.290 nan 0.000 0.595 1224 Q N 1.277 121.260 119.800 0.306 0.000 2.432 1224 Q HA 0.230 4.570 4.340 -0.000 0.000 0.264 1224 Q C -0.983 175.078 176.000 0.101 0.000 1.035 1224 Q CA -0.780 55.151 55.803 0.214 0.000 0.908 1224 Q CB 0.964 29.769 28.738 0.112 0.000 1.280 1224 Q HN 0.439 nan 8.270 nan 0.000 0.455 1225 P HA -0.254 nan 4.420 nan 0.000 0.218 1225 P C 0.469 177.779 177.300 0.017 0.000 1.146 1225 P CA 1.544 64.656 63.100 0.021 0.000 0.820 1225 P CB 0.375 32.080 31.700 0.007 0.000 0.778 1226 Q N -1.048 118.767 119.800 0.024 0.000 2.391 1226 Q HA 0.079 4.418 4.340 -0.000 0.000 0.211 1226 Q C 0.797 176.808 176.000 0.018 0.000 0.908 1226 Q CA 0.730 56.542 55.803 0.015 0.000 0.920 1226 Q CB 0.374 29.118 28.738 0.010 0.000 1.056 1226 Q HN 0.342 nan 8.270 nan 0.000 0.523 1227 E N 2.059 122.277 120.200 0.029 0.000 3.351 1227 E HA 0.116 4.466 4.350 -0.000 0.000 0.220 1227 E C -0.395 176.231 176.600 0.044 0.000 1.150 1227 E CA -0.110 56.307 56.400 0.028 0.000 1.359 1227 E CB 0.586 30.297 29.700 0.019 0.000 1.365 1227 E HN 0.193 nan 8.360 nan 0.000 0.434 1228 T N -0.569 114.006 114.554 0.036 0.000 2.907 1228 T HA 0.463 4.813 4.350 -0.000 0.000 0.298 1228 T C 0.479 175.193 174.700 0.024 0.000 1.017 1228 T CA -0.629 61.493 62.100 0.037 0.000 1.118 1228 T CB 1.590 70.477 68.868 0.031 0.000 0.948 1228 T HN 0.001 nan 8.240 nan 0.000 0.531 1229 R N 1.225 121.732 120.500 0.013 0.000 2.905 1229 R HA 0.533 4.873 4.340 -0.000 0.000 0.260 1229 R C -0.797 175.503 176.300 0.001 0.000 1.086 1229 R CA -0.833 55.239 56.100 -0.046 0.000 0.978 1229 R CB 1.368 31.636 30.300 -0.055 0.000 1.215 1229 R HN 1.056 nan 8.270 nan 0.000 0.480 1230 H N -1.940 117.159 119.070 0.047 0.000 2.821 1230 H HA 0.679 5.235 4.556 -0.000 0.000 0.373 1230 H C -0.815 174.533 175.328 0.034 0.000 1.165 1230 H CA -0.852 55.225 56.048 0.048 0.000 1.154 1230 H CB 1.323 31.156 29.762 0.118 0.000 1.765 1230 H HN 0.421 nan 8.280 nan 0.000 0.549 1231 I N 2.466 123.159 120.570 0.206 0.000 2.418 1231 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 1231 I C -0.564 175.518 176.117 -0.059 0.000 1.008 1231 I CA -1.324 60.033 61.300 0.096 0.000 1.104 1231 I CB 2.121 40.162 38.000 0.069 0.000 1.264 1231 I HN 0.413 nan 8.210 nan 0.000 0.438 1232 V N 7.304 127.125 119.914 -0.155 0.000 2.479 1232 V HA 0.237 4.357 4.120 -0.000 0.000 0.281 1232 V C 0.318 176.165 176.094 -0.413 0.000 1.031 1232 V CA 0.242 62.234 62.300 -0.513 0.000 1.038 1232 V CB 0.512 32.037 31.823 -0.497 0.000 0.981 1232 V HN 0.642 nan 8.190 nan 0.000 0.478 1233 M N 4.718 123.968 119.600 -0.584 0.000 2.393 1233 M HA 0.526 5.006 4.480 -0.000 0.000 0.316 1233 M C -0.785 175.161 176.300 -0.590 0.000 1.087 1233 M CA -0.514 54.528 55.300 -0.431 0.000 0.937 1233 M CB 2.083 34.490 32.600 -0.322 0.000 1.668 1233 M HN 0.688 nan 8.290 nan 0.000 0.438 1234 H N 0.022 118.976 119.070 -0.193 0.000 2.570 1234 H HA 0.331 4.887 4.556 -0.000 0.000 0.342 1234 H C -0.311 174.949 175.328 -0.113 0.000 1.245 1234 H CA -0.579 55.376 56.048 -0.154 0.000 1.318 1234 H CB 0.590 30.293 29.762 -0.100 0.000 1.694 1234 H HN 0.548 nan 8.280 nan 0.000 0.592 1235 N N 1.240 119.977 118.700 0.062 0.000 2.292 1235 N HA -0.120 4.620 4.740 -0.000 0.000 0.258 1235 N C -0.775 174.764 175.510 0.049 0.000 1.261 1235 N CA 0.598 53.676 53.050 0.045 0.000 0.845 1235 N CB 0.030 38.570 38.487 0.087 0.000 1.064 1235 N HN 0.688 nan 8.380 nan 0.000 0.471 1236 E N -0.136 120.041 120.200 -0.039 0.000 2.246 1236 E HA -0.284 4.066 4.350 -0.000 0.000 0.211 1236 E C -1.024 175.575 176.600 -0.002 0.000 1.278 1236 E CA 0.603 56.965 56.400 -0.063 0.000 0.694 1236 E CB -0.903 28.996 29.700 0.331 0.000 1.166 1236 E HN 0.651 nan 8.360 nan 0.000 0.370 1237 Q N -0.845 118.835 119.800 -0.199 0.000 2.495 1237 Q HA 0.850 5.190 4.340 -0.000 0.000 0.287 1237 Q C -0.909 175.129 176.000 0.063 0.000 1.078 1237 Q CA -0.588 55.245 55.803 0.050 0.000 0.793 1237 Q CB 2.450 31.214 28.738 0.044 0.000 1.459 1237 Q HN 0.185 nan 8.270 nan 0.000 0.422 1238 A N 0.532 123.465 122.820 0.187 0.000 2.469 1238 A HA 0.881 5.201 4.320 -0.000 0.000 0.299 1238 A C -1.095 176.540 177.584 0.085 0.000 1.098 1238 A CA -0.635 51.510 52.037 0.181 0.000 0.737 1238 A CB 1.601 20.794 19.000 0.322 0.000 1.312 1238 A HN 0.450 nan 8.150 nan 0.000 0.414 1239 V N -0.510 119.423 119.914 0.031 0.000 2.789 1239 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 1239 V C -0.731 175.396 176.094 0.056 0.000 1.073 1239 V CA -0.870 61.427 62.300 -0.004 0.000 0.921 1239 V CB 1.590 33.263 31.823 -0.250 0.000 1.009 1239 V HN 0.643 nan 8.190 nan 0.000 0.426 1240 I N 2.814 123.466 120.570 0.135 0.000 2.325 1240 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 1240 I C 0.593 176.781 176.117 0.118 0.000 1.019 1240 I CA 0.395 61.787 61.300 0.153 0.000 1.302 1240 I CB 1.190 39.316 38.000 0.211 0.000 1.401 1240 I HN 0.866 nan 8.210 nan 0.000 0.485 1241 S N 9.392 125.120 115.700 0.046 0.000 2.488 1241 S HA 0.440 4.909 4.470 -0.000 0.000 0.310 1241 S C -2.210 172.304 174.600 -0.143 0.000 1.093 1241 S CA -1.422 56.743 58.200 -0.058 0.000 1.129 1241 S CB 0.409 63.616 63.200 0.012 0.000 0.989 1241 S HN 0.373 nan 8.310 nan 0.000 0.479 1242 P HA 0.083 nan 4.420 nan 0.000 0.270 1242 P C 0.747 177.765 177.300 -0.469 0.000 1.227 1242 P CA -0.085 62.758 63.100 -0.429 0.000 0.788 1242 P CB 0.482 31.742 31.700 -0.734 0.000 0.926 1243 S N 0.846 116.367 115.700 -0.298 0.000 2.372 1243 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 1243 S C 1.582 176.146 174.600 -0.060 0.000 1.044 1243 S CA 1.641 59.782 58.200 -0.100 0.000 1.050 1243 S CB -0.839 62.380 63.200 0.031 0.000 0.901 1243 S HN 0.721 nan 8.310 nan 0.000 0.447 1244 W N 1.719 123.065 121.300 0.076 0.000 3.077 1244 W HA 0.440 5.100 4.660 -0.000 0.000 0.245 1244 W C 0.668 177.212 176.519 0.043 0.000 1.316 1244 W CA 0.019 57.392 57.345 0.046 0.000 1.537 1244 W CB -0.691 28.778 29.460 0.015 0.000 1.131 1244 W HN 0.210 nan 8.180 nan 0.000 0.695 1245 S N 0.921 116.493 115.700 -0.214 0.000 2.690 1245 S HA 0.581 5.051 4.470 -0.000 0.000 0.291 1245 S C -0.003 174.579 174.600 -0.031 0.000 1.138 1245 S CA -0.663 57.464 58.200 -0.122 0.000 1.013 1245 S CB 1.158 64.052 63.200 -0.510 0.000 1.053 1245 S HN -0.006 nan 8.310 nan 0.000 0.539 1246 I N 2.734 123.253 120.570 -0.085 0.000 2.783 1246 I HA 0.376 4.546 4.170 -0.000 0.000 0.312 1246 I C 0.105 176.061 176.117 -0.269 0.000 0.988 1246 I CA -0.457 60.667 61.300 -0.294 0.000 1.182 1246 I CB 0.962 38.847 38.000 -0.192 0.000 1.368 1246 I HN 0.786 nan 8.210 nan 0.000 0.511 1247 H N 0.856 119.827 119.070 -0.164 0.000 2.616 1247 H HA 0.459 5.014 4.556 -0.000 0.000 0.229 1247 H C -0.638 174.438 175.328 -0.420 0.000 1.418 1247 H CA -0.396 55.441 56.048 -0.353 0.000 1.248 1247 H CB 0.047 29.623 29.762 -0.310 0.000 1.822 1247 H HN 0.297 nan 8.280 nan 0.000 0.522 1248 S N 0.519 116.023 115.700 -0.326 0.000 2.687 1248 S HA 0.772 5.241 4.470 -0.000 0.000 0.283 1248 S C 0.762 175.190 174.600 -0.288 0.000 1.170 1248 S CA -0.331 57.781 58.200 -0.147 0.000 1.008 1248 S CB 2.023 65.249 63.200 0.044 0.000 1.026 1248 S HN 0.729 nan 8.310 nan 0.000 0.541 1249 G N 0.034 108.768 108.800 -0.109 0.000 2.746 1249 G HA2 0.586 4.546 3.960 -0.000 0.000 0.297 1249 G HA3 0.586 4.546 3.960 -0.000 0.000 0.297 1249 G C -1.653 173.012 174.900 -0.392 0.000 1.426 1249 G CA -0.546 44.392 45.100 -0.270 0.000 0.989 1249 G HN 0.641 nan 8.290 nan 0.000 0.520 1250 V N 0.257 119.781 119.914 -0.650 0.000 2.656 1250 V HA 0.915 5.035 4.120 -0.000 0.000 0.307 1250 V C 0.639 176.410 176.094 -0.538 0.000 1.051 1250 V CA -0.434 61.292 62.300 -0.955 0.000 0.893 1250 V CB 1.531 32.495 31.823 -1.432 0.000 0.999 1250 V HN 1.115 nan 8.190 nan 0.000 0.426 1251 G N 1.207 109.800 108.800 -0.346 0.000 2.454 1251 G HA2 0.511 4.471 3.960 -0.000 0.000 0.329 1251 G HA3 0.511 4.471 3.960 -0.000 0.000 0.329 1251 G C 0.525 175.353 174.900 -0.119 0.000 1.177 1251 G CA -0.090 44.872 45.100 -0.230 0.000 0.951 1251 G HN 0.631 nan 8.290 nan 0.000 0.485 1252 T N 0.024 114.527 114.554 -0.086 0.000 2.951 1252 T HA 0.090 4.440 4.350 -0.000 0.000 0.268 1252 T C 0.818 175.507 174.700 -0.017 0.000 1.073 1252 T CA 1.141 63.217 62.100 -0.041 0.000 1.134 1252 T CB -0.128 68.721 68.868 -0.030 0.000 0.884 1252 T HN 0.419 nan 8.240 nan 0.000 0.479 1253 K N -0.643 119.763 120.400 0.009 0.000 2.499 1253 K HA 0.690 5.010 4.320 -0.000 0.000 0.277 1253 K C -1.010 175.654 176.600 0.106 0.000 1.025 1253 K CA -1.011 55.298 56.287 0.038 0.000 0.900 1253 K CB 1.680 34.196 32.500 0.026 0.000 1.494 1253 K HN 0.049 nan 8.250 nan 0.000 0.442 1254 A N 0.610 123.468 122.820 0.063 0.000 2.507 1254 A HA 0.366 4.686 4.320 -0.000 0.000 0.235 1254 A C -0.827 176.819 177.584 0.104 0.000 1.070 1254 A CA 0.648 52.699 52.037 0.023 0.000 0.768 1254 A CB -0.456 18.526 19.000 -0.030 0.000 1.011 1254 A HN 0.653 nan 8.150 nan 0.000 0.502 1255 Y N -1.661 118.632 120.300 -0.012 0.000 2.689 1255 Y HA 0.741 5.291 4.550 -0.000 0.000 0.333 1255 Y C -0.407 175.488 175.900 -0.009 0.000 1.208 1255 Y CA -0.483 57.599 58.100 -0.030 0.000 1.055 1255 Y CB 0.839 39.289 38.460 -0.017 0.000 1.304 1255 Y HN 0.915 nan 8.280 nan 0.000 0.455 1256 T N 0.811 115.353 114.554 -0.020 0.000 2.906 1256 T HA 0.838 5.188 4.350 -0.000 0.000 0.295 1256 T C -1.538 173.089 174.700 -0.121 0.000 1.075 1256 T CA -0.556 61.419 62.100 -0.208 0.000 1.005 1256 T CB 1.492 70.088 68.868 -0.455 0.000 1.136 1256 T HN 1.209 nan 8.240 nan 0.000 0.498 1257 F N 1.370 121.275 119.950 -0.076 0.000 2.668 1257 F HA 0.815 5.342 4.527 -0.000 0.000 0.309 1257 F C -1.810 174.118 175.800 0.213 0.000 1.117 1257 F CA -1.601 56.442 58.000 0.072 0.000 0.951 1257 F CB 1.035 40.058 39.000 0.039 0.000 1.323 1257 F HN 0.413 nan 8.300 nan 0.000 0.451 1258 I N 3.048 123.828 120.570 0.351 0.000 2.412 1258 I HA 0.315 4.485 4.170 -0.000 0.000 0.296 1258 I C -0.800 175.351 176.117 0.057 0.000 0.987 1258 I CA -0.923 60.384 61.300 0.012 0.000 1.180 1258 I CB 1.325 39.258 38.000 -0.111 0.000 1.340 1258 I HN 0.877 nan 8.210 nan 0.000 0.455 1259 W N 4.091 125.348 121.300 -0.071 0.000 2.781 1259 W HA 0.835 5.495 4.660 -0.000 0.000 0.345 1259 W C -0.655 175.760 176.519 -0.174 0.000 1.085 1259 W CA -1.435 55.761 57.345 -0.248 0.000 1.198 1259 W CB 1.572 30.837 29.460 -0.323 0.000 1.423 1259 W HN 0.606 nan 8.180 nan 0.000 0.532 1260 G N 2.287 111.129 108.800 0.070 0.000 2.667 1260 G HA2 0.787 4.747 3.960 -0.000 0.000 0.298 1260 G HA3 0.787 4.747 3.960 -0.000 0.000 0.298 1260 G C -1.328 173.652 174.900 0.132 0.000 1.377 1260 G CA -1.236 43.901 45.100 0.062 0.000 0.964 1260 G HN 0.685 nan 8.290 nan 0.000 0.493 1261 M N 0.053 119.746 119.600 0.156 0.000 2.682 1261 M HA 0.827 5.306 4.480 -0.000 0.000 0.272 1261 M C -1.061 175.298 176.300 0.097 0.000 1.232 1261 M CA -1.131 54.245 55.300 0.127 0.000 0.849 1261 M CB 2.137 34.844 32.600 0.178 0.000 1.695 1261 M HN 1.106 nan 8.290 nan 0.000 0.481 1262 V N -2.278 117.677 119.914 0.068 0.000 3.206 1262 V HA 1.080 5.200 4.120 -0.000 0.000 0.305 1262 V C -0.348 175.777 176.094 0.051 0.000 1.257 1262 V CA 0.489 62.818 62.300 0.048 0.000 1.057 1262 V CB 1.222 33.054 31.823 0.015 0.000 1.075 1262 V HN 1.529 nan 8.190 nan 0.000 0.443 1263 G N 0.487 109.314 108.800 0.045 0.000 2.294 1263 G HA2 0.170 4.130 3.960 -0.000 0.000 0.061 1263 G HA3 0.170 4.130 3.960 -0.000 0.000 0.061 1263 G C -0.031 174.898 174.900 0.048 0.000 0.835 1263 G CA 0.489 45.619 45.100 0.050 0.000 1.182 1263 G HN 0.706 nan 8.290 nan 0.000 0.449 1264 E N 0.897 121.129 120.200 0.053 0.000 2.372 1264 E HA 0.105 4.455 4.350 -0.000 0.000 0.201 1264 E C 0.902 177.530 176.600 0.047 0.000 0.938 1264 E CA 1.049 57.479 56.400 0.049 0.000 0.944 1264 E CB 0.588 30.318 29.700 0.050 0.000 0.937 1264 E HN 0.582 nan 8.360 nan 0.000 0.495 1265 N N -0.658 118.073 118.700 0.052 0.000 2.127 1265 N HA -0.046 4.694 4.740 -0.000 0.000 0.229 1265 N C -0.283 175.262 175.510 0.058 0.000 1.374 1265 N CA 0.064 53.143 53.050 0.050 0.000 0.763 1265 N CB -0.033 38.481 38.487 0.045 0.000 1.269 1265 N HN -0.140 nan 8.380 nan 0.000 0.516 1266 Q N -0.091 119.752 119.800 0.072 0.000 2.436 1266 Q HA -0.144 4.196 4.340 -0.000 0.000 0.264 1266 Q C -1.018 175.051 176.000 0.116 0.000 1.093 1266 Q CA 0.907 56.765 55.803 0.092 0.000 0.994 1266 Q CB -1.417 27.354 28.738 0.056 0.000 1.434 1266 Q HN 0.294 nan 8.270 nan 0.000 0.520 1267 V N 1.730 121.711 119.914 0.112 0.000 2.318 1267 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 1267 V C -0.033 176.148 176.094 0.144 0.000 1.030 1267 V CA -0.380 61.986 62.300 0.111 0.000 0.844 1267 V CB 0.365 32.225 31.823 0.061 0.000 1.015 1267 V HN 0.220 nan 8.190 nan 0.000 0.460 1268 F N 0.000 119.951 119.950 0.002 0.000 2.286 1268 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1268 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 1268 F CB 0.000 38.930 39.000 -0.117 0.000 1.145 1268 F HN 0.000 nan 8.300 nan 0.000 0.574