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 2p3v_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MDRLDFSIKL LRKVGHLLMI HWGRVDNVEK KTGFKDIVTE IDREAQRMIV DATA SEQUENCE DEIRKFFPDE NIMAEEGIFE KGDRLWIIDP IDGTINFVHG LPNFSISLAY DATA SEQUENCE VENGEVKLGV VHAPALNETL YAEEGSGAFF NGERIRVSEN ASLEECVGST DATA SEQUENCE GSYVDFTGKF IERMEKRTRR IRILGSAALN AAYVGAGRVD FFVTWRINPW DATA SEQUENCE DIAAGLIIVK EAGGMVTDFS GKEANAFSKN FIFSNGLIHD EVVKVVNEVV DATA SEQUENCE EEIG 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 0.000 176.302 176.300 0.003 0.000 1.140 1001 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1001 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1002 D N 0.549 120.962 120.400 0.022 0.000 2.137 1002 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 1002 D C 1.714 178.081 176.300 0.112 0.000 0.993 1002 D CA 2.558 56.590 54.000 0.053 0.000 0.846 1002 D CB 0.145 40.977 40.800 0.055 0.000 0.990 1002 D HN 0.390 nan 8.370 nan 0.000 0.448 1003 R N -0.729 119.825 120.500 0.090 0.000 2.105 1003 R HA -0.112 4.227 4.340 -0.000 0.000 0.239 1003 R C 2.313 178.716 176.300 0.171 0.000 1.135 1003 R CA 0.975 57.144 56.100 0.115 0.000 0.967 1003 R CB -0.475 29.698 30.300 -0.211 0.000 0.861 1003 R HN 0.267 nan 8.270 nan 0.000 0.442 1004 L N 1.204 122.461 121.223 0.057 0.000 2.005 1004 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 1004 L C 1.733 178.568 176.870 -0.058 0.000 1.072 1004 L CA 2.044 56.886 54.840 0.003 0.000 0.744 1004 L CB -0.644 41.394 42.059 -0.034 0.000 0.895 1004 L HN 0.026 nan 8.230 nan 0.000 0.433 1005 D N -1.284 119.084 120.400 -0.054 0.000 2.123 1005 D HA -0.308 4.332 4.640 -0.000 0.000 0.196 1005 D C 2.091 178.356 176.300 -0.058 0.000 0.992 1005 D CA 1.517 55.458 54.000 -0.099 0.000 0.833 1005 D CB -0.303 40.460 40.800 -0.063 0.000 0.954 1005 D HN 0.412 nan 8.370 nan 0.000 0.455 1006 F N 0.724 120.615 119.950 -0.099 0.000 2.126 1006 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 1006 F C 2.353 178.095 175.800 -0.096 0.000 1.096 1006 F CA 1.719 59.655 58.000 -0.106 0.000 1.255 1006 F CB -0.472 38.526 39.000 -0.003 0.000 0.997 1006 F HN -0.108 nan 8.300 nan 0.000 0.479 1007 S N 1.156 116.824 115.700 -0.053 0.000 2.355 1007 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 1007 S C 2.118 176.568 174.600 -0.250 0.000 1.031 1007 S CA 1.558 59.675 58.200 -0.140 0.000 0.993 1007 S CB -0.546 62.715 63.200 0.101 0.000 0.859 1007 S HN 0.426 nan 8.310 nan 0.000 0.453 1008 I N 1.607 122.019 120.570 -0.264 0.000 2.099 1008 I HA -0.263 3.907 4.170 -0.000 0.000 0.239 1008 I C 2.442 178.359 176.117 -0.334 0.000 1.066 1008 I CA 1.392 62.495 61.300 -0.329 0.000 1.324 1008 I CB -0.367 37.375 38.000 -0.429 0.000 1.037 1008 I HN 0.226 nan 8.210 nan 0.000 0.401 1009 K N 0.325 120.542 120.400 -0.306 0.000 2.063 1009 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 1009 K C 2.103 178.505 176.600 -0.330 0.000 1.048 1009 K CA 1.392 57.509 56.287 -0.283 0.000 0.928 1009 K CB -0.396 31.963 32.500 -0.236 0.000 0.713 1009 K HN 0.136 nan 8.250 nan 0.000 0.442 1010 L N 1.531 122.480 121.223 -0.456 0.000 2.012 1010 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 1010 L C 1.879 178.566 176.870 -0.306 0.000 1.073 1010 L CA 1.641 56.205 54.840 -0.460 0.000 0.748 1010 L CB -0.347 41.266 42.059 -0.742 0.000 0.891 1010 L HN 0.145 nan 8.230 nan 0.000 0.431 1011 L N -1.116 119.931 121.223 -0.292 0.000 2.201 1011 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 1011 L C 2.695 179.386 176.870 -0.298 0.000 1.105 1011 L CA 1.019 55.730 54.840 -0.216 0.000 0.775 1011 L CB -0.612 41.358 42.059 -0.148 0.000 0.913 1011 L HN 0.288 nan 8.230 nan 0.000 0.440 1012 R N 0.255 120.458 120.500 -0.494 0.000 2.090 1012 R HA -0.140 4.200 4.340 -0.000 0.000 0.228 1012 R C 2.321 178.460 176.300 -0.269 0.000 1.110 1012 R CA 1.003 56.758 56.100 -0.575 0.000 0.973 1012 R CB -0.103 29.903 30.300 -0.489 0.000 0.869 1012 R HN 0.271 nan 8.270 nan 0.000 0.440 1013 K N 0.841 121.150 120.400 -0.151 0.000 1.973 1013 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 1013 K C 1.873 178.478 176.600 0.008 0.000 1.047 1013 K CA 1.579 57.863 56.287 -0.005 0.000 0.937 1013 K CB -0.056 32.411 32.500 -0.055 0.000 0.721 1013 K HN -0.035 nan 8.250 nan 0.000 0.440 1014 V N 1.206 121.091 119.914 -0.047 0.000 2.568 1014 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 1014 V C 2.400 178.498 176.094 0.007 0.000 1.072 1014 V CA 1.982 64.274 62.300 -0.013 0.000 1.084 1014 V CB -1.008 30.790 31.823 -0.042 0.000 0.676 1014 V HN 0.653 nan 8.190 nan 0.000 0.469 1015 G N -0.824 107.957 108.800 -0.032 0.000 2.450 1015 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.220 1015 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.220 1015 G C 1.357 176.229 174.900 -0.047 0.000 1.130 1015 G CA 0.857 45.944 45.100 -0.021 0.000 0.760 1015 G HN 0.590 nan 8.290 nan 0.000 0.557 1016 H N -0.440 118.681 119.070 0.085 0.000 2.457 1016 H HA 0.010 4.566 4.556 0.000 0.000 0.294 1016 H C 2.470 177.849 175.328 0.085 0.000 1.064 1016 H CA 1.145 57.239 56.048 0.077 0.000 1.330 1016 H CB -0.202 29.588 29.762 0.047 0.000 1.395 1016 H HN 0.369 nan 8.280 nan 0.000 0.541 1017 L N 0.857 122.190 121.223 0.184 0.000 2.046 1017 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 1017 L C 2.106 179.113 176.870 0.227 0.000 1.077 1017 L CA 1.326 56.267 54.840 0.169 0.000 0.747 1017 L CB -0.739 41.403 42.059 0.138 0.000 0.896 1017 L HN 0.102 nan 8.230 nan 0.000 0.432 1018 L N -1.252 120.099 121.223 0.214 0.000 2.141 1018 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 1018 L C 2.449 179.612 176.870 0.488 0.000 1.094 1018 L CA 0.664 55.686 54.840 0.303 0.000 0.763 1018 L CB -0.588 41.522 42.059 0.084 0.000 0.908 1018 L HN 0.334 nan 8.230 nan 0.000 0.437 1019 M N -0.415 119.385 119.600 0.333 0.000 2.279 1019 M HA -0.146 4.333 4.480 -0.000 0.000 0.264 1019 M C 2.267 178.722 176.300 0.258 0.000 1.062 1019 M CA 1.612 57.111 55.300 0.332 0.000 1.099 1019 M CB -0.752 32.001 32.600 0.256 0.000 1.394 1019 M HN 0.235 nan 8.290 nan 0.000 0.426 1020 I N -0.866 119.758 120.570 0.089 0.000 2.315 1020 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 1020 I C 1.910 177.869 176.117 -0.264 0.000 1.117 1020 I CA 1.060 62.263 61.300 -0.162 0.000 1.404 1020 I CB -0.431 37.317 38.000 -0.420 0.000 1.071 1020 I HN 0.343 nan 8.210 nan 0.000 0.419 1021 H N -1.859 117.336 119.070 0.208 0.000 2.586 1021 H HA 0.014 4.570 4.556 -0.000 0.000 0.273 1021 H C 0.125 175.385 175.328 -0.112 0.000 0.997 1021 H CA -0.517 55.595 56.048 0.108 0.000 1.177 1021 H CB -0.216 29.662 29.762 0.194 0.000 1.471 1021 H HN 0.285 nan 8.280 nan 0.000 0.538 1022 W N 3.421 124.568 121.300 -0.255 0.000 2.703 1022 W HA 0.163 4.822 4.660 -0.001 0.000 0.356 1022 W C 1.209 177.416 176.519 -0.520 0.000 1.361 1022 W CA 1.602 58.531 57.345 -0.693 0.000 1.322 1022 W CB -0.555 28.817 29.460 -0.147 0.000 1.402 1022 W HN 0.523 nan 8.180 nan 0.000 0.579 1023 G N 4.462 112.818 108.800 -0.739 0.000 2.267 1023 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 1023 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 1023 G C 1.063 175.747 174.900 -0.361 0.000 0.998 1023 G CA 0.383 45.136 45.100 -0.578 0.000 0.620 1023 G HN 0.564 nan 8.290 nan 0.000 0.529 1024 R N 0.555 120.893 120.500 -0.269 0.000 3.472 1024 R HA 0.518 4.858 4.340 -0.000 0.000 0.322 1024 R C -0.282 175.976 176.300 -0.069 0.000 1.330 1024 R CA -0.172 55.846 56.100 -0.137 0.000 1.387 1024 R CB 0.257 30.511 30.300 -0.077 0.000 1.446 1024 R HN 0.158 nan 8.270 nan 0.000 0.628 1025 V N 1.552 121.397 119.914 -0.115 0.000 2.427 1025 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 1025 V C 0.132 176.194 176.094 -0.054 0.000 1.034 1025 V CA -0.383 61.884 62.300 -0.055 0.000 0.893 1025 V CB 1.770 33.566 31.823 -0.046 0.000 0.982 1025 V HN 0.415 nan 8.190 nan 0.000 0.452 1026 D N 2.235 122.617 120.400 -0.031 0.000 2.269 1026 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 1026 D C 0.848 177.134 176.300 -0.024 0.000 0.962 1026 D CA 0.688 54.671 54.000 -0.029 0.000 0.884 1026 D CB 0.096 40.885 40.800 -0.018 0.000 1.023 1026 D HN 0.565 nan 8.370 nan 0.000 0.484 1027 N N 0.341 119.029 118.700 -0.020 0.000 2.420 1027 N HA 0.283 5.022 4.740 -0.000 0.000 0.249 1027 N C -1.692 173.815 175.510 -0.005 0.000 1.033 1027 N CA -0.105 52.938 53.050 -0.012 0.000 0.944 1027 N CB 0.746 39.225 38.487 -0.014 0.000 1.113 1027 N HN -0.288 nan 8.380 nan 0.000 0.502 1028 V N 3.480 123.393 119.914 -0.002 0.000 2.462 1028 V HA 0.392 4.512 4.120 -0.000 0.000 0.288 1028 V C -0.750 175.355 176.094 0.017 0.000 1.020 1028 V CA -0.788 61.517 62.300 0.009 0.000 0.857 1028 V CB 1.282 33.103 31.823 -0.003 0.000 1.013 1028 V HN 0.560 nan 8.190 nan 0.000 0.431 1029 E N 3.006 123.220 120.200 0.024 0.000 2.256 1029 E HA 0.468 4.818 4.350 -0.000 0.000 0.267 1029 E C -0.744 175.880 176.600 0.039 0.000 0.892 1029 E CA -1.200 55.218 56.400 0.030 0.000 0.775 1029 E CB 2.360 32.075 29.700 0.026 0.000 1.207 1029 E HN 0.612 nan 8.360 nan 0.000 0.420 1030 K N 1.444 121.873 120.400 0.048 0.000 2.228 1030 K HA 0.191 4.511 4.320 -0.000 0.000 0.284 1030 K C 0.165 176.793 176.600 0.047 0.000 1.088 1030 K CA -0.527 55.793 56.287 0.055 0.000 0.941 1030 K CB 0.240 32.789 32.500 0.081 0.000 1.158 1030 K HN 0.061 nan 8.250 nan 0.000 0.438 1031 K N 1.758 122.179 120.400 0.034 0.000 2.159 1031 K HA 0.015 4.335 4.320 -0.000 0.000 0.242 1031 K C -0.372 176.240 176.600 0.020 0.000 1.043 1031 K CA 0.123 56.427 56.287 0.029 0.000 0.856 1031 K CB 0.157 32.673 32.500 0.027 0.000 1.072 1031 K HN 0.604 nan 8.250 nan 0.000 0.514 1032 T N 1.914 116.480 114.554 0.019 0.000 2.409 1032 T HA 0.180 4.530 4.350 -0.000 0.000 0.211 1032 T C 0.482 175.166 174.700 -0.026 0.000 1.195 1032 T CA 0.955 63.060 62.100 0.009 0.000 3.342 1032 T CB -1.549 67.322 68.868 0.005 0.000 0.851 1032 T HN 0.714 nan 8.240 nan 0.000 0.302 1033 G N 1.928 110.726 108.800 -0.003 0.000 2.350 1033 G HA2 0.269 4.228 3.960 -0.000 0.000 0.085 1033 G HA3 0.269 4.228 3.960 -0.000 0.000 0.085 1033 G C -0.238 174.704 174.900 0.071 0.000 1.159 1033 G CA 0.034 45.077 45.100 -0.095 0.000 1.146 1033 G HN 0.859 nan 8.290 nan 0.000 0.449 1034 F N -1.087 118.889 119.950 0.043 0.000 2.961 1034 F HA 0.245 4.772 4.527 -0.000 0.000 0.424 1034 F C 1.726 177.560 175.800 0.057 0.000 0.965 1034 F CA 0.804 58.831 58.000 0.045 0.000 0.868 1034 F CB -0.401 38.623 39.000 0.041 0.000 1.461 1034 F HN 0.625 nan 8.300 nan 0.000 0.535 1035 K N 0.874 121.111 120.400 -0.271 0.000 2.098 1035 K HA 0.112 4.432 4.320 -0.000 0.000 0.203 1035 K C 0.166 176.764 176.600 -0.003 0.000 1.051 1035 K CA 1.073 57.322 56.287 -0.064 0.000 0.957 1035 K CB 0.020 32.404 32.500 -0.194 0.000 0.738 1035 K HN 0.249 nan 8.250 nan 0.000 0.447 1036 D N 0.959 121.331 120.400 -0.047 0.000 2.478 1036 D HA 0.419 5.059 4.640 -0.000 0.000 0.263 1036 D C 0.053 176.372 176.300 0.031 0.000 1.153 1036 D CA -0.555 53.452 54.000 0.012 0.000 1.038 1036 D CB 1.417 42.219 40.800 0.004 0.000 1.120 1036 D HN 0.193 nan 8.370 nan 0.000 0.564 1037 I N -2.565 118.035 120.570 0.049 0.000 3.322 1037 I HA 0.738 4.908 4.170 -0.000 0.000 0.313 1037 I C -1.114 175.030 176.117 0.046 0.000 1.129 1037 I CA -0.939 60.392 61.300 0.052 0.000 0.963 1037 I CB 2.148 40.187 38.000 0.065 0.000 1.273 1037 I HN 0.154 nan 8.210 nan 0.000 0.473 1038 V N 0.488 120.426 119.914 0.041 0.000 3.178 1038 V HA 0.742 4.862 4.120 -0.000 0.000 0.302 1038 V C -0.639 175.474 176.094 0.031 0.000 1.262 1038 V CA 0.481 62.801 62.300 0.033 0.000 1.030 1038 V CB 2.557 34.395 31.823 0.024 0.000 1.074 1038 V HN 1.228 nan 8.190 nan 0.000 0.438 1039 T N 0.591 115.160 114.554 0.025 0.000 2.831 1039 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 1039 T C 0.626 175.324 174.700 -0.004 0.000 1.070 1039 T CA 0.198 62.311 62.100 0.021 0.000 1.010 1039 T CB 1.723 70.626 68.868 0.058 0.000 1.264 1039 T HN 0.864 nan 8.240 nan 0.000 0.532 1040 E N 0.530 120.719 120.200 -0.018 0.000 2.274 1040 E HA -0.093 4.256 4.350 -0.000 0.000 0.194 1040 E C 1.726 178.288 176.600 -0.063 0.000 0.996 1040 E CA 0.770 57.145 56.400 -0.041 0.000 0.840 1040 E CB -0.340 29.327 29.700 -0.055 0.000 0.772 1040 E HN 0.618 nan 8.360 nan 0.000 0.491 1041 I N 2.145 122.678 120.570 -0.061 0.000 2.353 1041 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 1041 I C 1.449 177.522 176.117 -0.074 0.000 1.119 1041 I CA 0.990 62.250 61.300 -0.067 0.000 1.417 1041 I CB -1.318 36.711 38.000 0.048 0.000 1.078 1041 I HN -0.007 nan 8.210 nan 0.000 0.421 1042 D N 1.128 121.483 120.400 -0.074 0.000 2.103 1042 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 1042 D C 2.353 178.613 176.300 -0.068 0.000 0.997 1042 D CA 1.706 55.652 54.000 -0.089 0.000 0.833 1042 D CB -0.065 40.702 40.800 -0.056 0.000 0.961 1042 D HN 0.142 nan 8.370 nan 0.000 0.447 1043 R N 0.401 120.871 120.500 -0.049 0.000 2.120 1043 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 1043 R C 2.101 178.375 176.300 -0.042 0.000 1.123 1043 R CA 0.822 56.896 56.100 -0.044 0.000 0.975 1043 R CB -0.110 30.171 30.300 -0.032 0.000 0.866 1043 R HN 0.256 nan 8.270 nan 0.000 0.446 1044 E N -0.101 120.075 120.200 -0.041 0.000 2.152 1044 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 1044 E C 1.751 178.338 176.600 -0.021 0.000 0.983 1044 E CA 0.939 57.322 56.400 -0.027 0.000 0.818 1044 E CB 0.064 29.749 29.700 -0.026 0.000 0.758 1044 E HN 0.392 nan 8.360 nan 0.000 0.467 1045 A N 0.926 123.725 122.820 -0.035 0.000 1.897 1045 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 1045 A C 2.083 179.641 177.584 -0.044 0.000 1.181 1045 A CA 1.377 53.392 52.037 -0.037 0.000 0.620 1045 A CB -0.482 18.477 19.000 -0.069 0.000 0.821 1045 A HN 0.273 nan 8.150 nan 0.000 0.443 1046 Q N -0.509 119.259 119.800 -0.054 0.000 2.084 1046 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 1046 Q C 2.373 178.341 176.000 -0.052 0.000 0.978 1046 Q CA 1.616 57.384 55.803 -0.059 0.000 0.844 1046 Q CB -0.188 28.508 28.738 -0.071 0.000 0.898 1046 Q HN 0.647 nan 8.270 nan 0.000 0.426 1047 R N 0.047 120.521 120.500 -0.043 0.000 2.105 1047 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 1047 R C 2.253 178.537 176.300 -0.026 0.000 1.135 1047 R CA 1.602 57.681 56.100 -0.035 0.000 0.967 1047 R CB -0.256 30.028 30.300 -0.026 0.000 0.861 1047 R HN 0.393 nan 8.270 nan 0.000 0.442 1048 M N 0.198 119.785 119.600 -0.022 0.000 2.132 1048 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 1048 M C 1.928 178.211 176.300 -0.028 0.000 1.065 1048 M CA 1.544 56.834 55.300 -0.016 0.000 1.122 1048 M CB 0.055 32.650 32.600 -0.009 0.000 1.365 1048 M HN 0.162 nan 8.290 nan 0.000 0.411 1049 I N -0.817 119.726 120.570 -0.044 0.000 2.233 1049 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 1049 I C 2.167 178.252 176.117 -0.055 0.000 1.093 1049 I CA 0.777 62.039 61.300 -0.063 0.000 1.380 1049 I CB -0.376 37.585 38.000 -0.064 0.000 1.067 1049 I HN 0.092 nan 8.210 nan 0.000 0.413 1050 V N 0.905 120.788 119.914 -0.051 0.000 2.343 1050 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 1050 V C 2.038 178.113 176.094 -0.031 0.000 1.051 1050 V CA 1.943 64.210 62.300 -0.055 0.000 1.036 1050 V CB -0.707 31.081 31.823 -0.059 0.000 0.654 1050 V HN 0.409 nan 8.190 nan 0.000 0.451 1051 D N -0.354 120.038 120.400 -0.014 0.000 2.144 1051 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 1051 D C 2.239 178.567 176.300 0.046 0.000 0.984 1051 D CA 0.970 54.972 54.000 0.004 0.000 0.834 1051 D CB -0.127 40.675 40.800 0.004 0.000 0.955 1051 D HN 0.440 nan 8.370 nan 0.000 0.465 1052 E N 0.394 120.644 120.200 0.084 0.000 2.107 1052 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 1052 E C 2.502 179.316 176.600 0.357 0.000 0.982 1052 E CA 0.151 56.691 56.400 0.234 0.000 0.809 1052 E CB -0.001 29.796 29.700 0.163 0.000 0.756 1052 E HN 0.398 nan 8.360 nan 0.000 0.459 1053 I N 0.790 121.459 120.570 0.165 0.000 2.163 1053 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 1053 I C 2.482 178.627 176.117 0.046 0.000 1.081 1053 I CA 1.033 62.343 61.300 0.018 0.000 1.353 1053 I CB -0.281 37.455 38.000 -0.440 0.000 1.054 1053 I HN -0.022 nan 8.210 nan 0.000 0.407 1054 R N 0.769 121.270 120.500 0.002 0.000 2.159 1054 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 1054 R C 2.253 178.536 176.300 -0.028 0.000 1.131 1054 R CA 1.196 57.296 56.100 -0.000 0.000 0.982 1054 R CB -0.313 29.978 30.300 -0.014 0.000 0.868 1054 R HN 0.384 nan 8.270 nan 0.000 0.453 1055 K N 0.283 120.667 120.400 -0.026 0.000 2.031 1055 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 1055 K C 1.182 177.524 176.600 -0.429 0.000 1.049 1055 K CA 1.298 57.466 56.287 -0.198 0.000 0.939 1055 K CB 0.077 32.472 32.500 -0.175 0.000 0.717 1055 K HN 0.042 nan 8.250 nan 0.000 0.438 1056 F N -0.756 119.003 119.950 -0.319 0.000 2.746 1056 F HA 0.205 4.732 4.527 -0.001 0.000 0.297 1056 F C 0.102 175.314 175.800 -0.980 0.000 1.113 1056 F CA -0.032 57.552 58.000 -0.694 0.000 1.367 1056 F CB 0.560 38.951 39.000 -1.015 0.000 1.111 1056 F HN -0.134 nan 8.300 nan 0.000 0.590 1057 F N 0.791 120.700 119.950 -0.068 0.000 2.593 1057 F HA 0.333 4.860 4.527 -0.000 0.000 0.336 1057 F C -1.698 174.092 175.800 -0.017 0.000 1.491 1057 F CA -2.453 55.528 58.000 -0.032 0.000 1.114 1057 F CB 0.123 39.123 39.000 0.000 0.000 1.468 1057 F HN -0.255 nan 8.300 nan 0.000 0.579 1058 P HA -0.186 nan 4.420 nan 0.000 0.216 1058 P C 0.326 177.669 177.300 0.072 0.000 1.153 1058 P CA 1.617 64.736 63.100 0.032 0.000 0.858 1058 P CB 0.411 32.096 31.700 -0.025 0.000 0.789 1059 D N 0.457 120.918 120.400 0.101 0.000 2.538 1059 D HA 0.120 4.760 4.640 -0.000 0.000 0.234 1059 D C 0.391 176.781 176.300 0.150 0.000 1.191 1059 D CA 0.355 54.417 54.000 0.103 0.000 0.828 1059 D CB 0.230 41.081 40.800 0.085 0.000 0.981 1059 D HN 0.447 nan 8.370 nan 0.000 0.490 1060 E N 0.142 120.461 120.200 0.199 0.000 2.277 1060 E HA 0.361 4.711 4.350 -0.000 0.000 0.266 1060 E C -0.511 176.228 176.600 0.231 0.000 0.901 1060 E CA -0.839 55.720 56.400 0.265 0.000 0.782 1060 E CB 1.628 31.601 29.700 0.455 0.000 1.228 1060 E HN -0.052 nan 8.360 nan 0.000 0.424 1061 N N 0.600 119.438 118.700 0.229 0.000 2.458 1061 N HA 0.527 5.266 4.740 -0.000 0.000 0.271 1061 N C -0.605 175.039 175.510 0.224 0.000 1.210 1061 N CA -0.270 52.877 53.050 0.160 0.000 0.978 1061 N CB 1.135 39.670 38.487 0.081 0.000 1.206 1061 N HN 0.287 nan 8.380 nan 0.000 0.536 1062 I N 0.108 120.737 120.570 0.099 0.000 3.074 1062 I HA 0.436 4.606 4.170 -0.000 0.000 0.310 1062 I C -1.067 175.016 176.117 -0.058 0.000 1.153 1062 I CA -0.718 60.626 61.300 0.075 0.000 0.993 1062 I CB 2.253 40.261 38.000 0.013 0.000 1.237 1062 I HN 0.329 nan 8.210 nan 0.000 0.443 1063 M N 3.662 123.199 119.600 -0.104 0.000 2.272 1063 M HA 0.611 5.091 4.480 -0.000 0.000 0.240 1063 M C -1.755 174.404 176.300 -0.235 0.000 0.991 1063 M CA -0.231 54.925 55.300 -0.239 0.000 1.008 1063 M CB 1.487 33.887 32.600 -0.333 0.000 2.221 1063 M HN 0.765 nan 8.290 nan 0.000 0.469 1064 A N 3.260 125.850 122.820 -0.384 0.000 2.261 1064 A HA 0.586 4.906 4.320 -0.000 0.000 0.323 1064 A C 0.449 177.870 177.584 -0.272 0.000 1.107 1064 A CA -0.390 51.471 52.037 -0.293 0.000 0.883 1064 A CB 0.889 19.706 19.000 -0.305 0.000 1.251 1064 A HN 0.921 nan 8.150 nan 0.000 0.502 1065 E N 0.089 120.232 120.200 -0.095 0.000 2.106 1065 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 1065 E C -0.217 176.474 176.600 0.151 0.000 0.984 1065 E CA 1.122 57.555 56.400 0.055 0.000 0.806 1065 E CB 0.109 29.839 29.700 0.051 0.000 0.750 1065 E HN 0.686 nan 8.360 nan 0.000 0.458 1066 E N -0.296 119.901 120.200 -0.004 0.000 2.265 1066 E HA 0.428 4.778 4.350 -0.000 0.000 0.262 1066 E C 0.344 176.871 176.600 -0.122 0.000 0.889 1066 E CA -0.250 56.210 56.400 0.101 0.000 0.789 1066 E CB 1.666 31.414 29.700 0.080 0.000 1.221 1066 E HN 0.114 nan 8.360 nan 0.000 0.414 1067 G N 3.794 112.527 108.800 -0.111 0.000 2.261 1067 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.228 1067 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.228 1067 G C -0.536 174.106 174.900 -0.430 0.000 2.090 1067 G CA -0.221 44.774 45.100 -0.175 0.000 1.588 1067 G HN 0.457 nan 8.290 nan 0.000 0.520 1068 I N 2.063 122.239 120.570 -0.656 0.000 2.395 1068 I HA 0.606 4.776 4.170 -0.000 0.000 0.289 1068 I C -0.701 174.877 176.117 -0.899 0.000 1.023 1068 I CA -0.251 60.741 61.300 -0.513 0.000 1.350 1068 I CB 0.176 38.004 38.000 -0.287 0.000 1.409 1068 I HN 0.283 nan 8.210 nan 0.000 0.507 1069 F N 4.474 124.382 119.950 -0.070 0.000 3.090 1069 F HA 0.379 4.906 4.527 -0.000 0.000 0.381 1069 F C 0.198 175.937 175.800 -0.101 0.000 1.231 1069 F CA -0.583 57.351 58.000 -0.110 0.000 1.177 1069 F CB 0.883 39.821 39.000 -0.103 0.000 1.598 1069 F HN 0.437 nan 8.300 nan 0.000 0.589 1070 E N 1.616 121.815 120.200 -0.002 0.000 2.339 1070 E HA 0.734 5.084 4.350 -0.000 0.000 0.262 1070 E C -1.119 175.444 176.600 -0.061 0.000 0.934 1070 E CA -1.474 54.921 56.400 -0.009 0.000 0.802 1070 E CB 2.892 32.592 29.700 -0.001 0.000 1.275 1070 E HN 0.278 nan 8.360 nan 0.000 0.427 1071 K N 0.085 120.466 120.400 -0.033 0.000 2.464 1071 K HA 0.703 5.023 4.320 -0.000 0.000 0.253 1071 K C -0.850 175.750 176.600 -0.000 0.000 0.933 1071 K CA -0.761 55.502 56.287 -0.039 0.000 0.801 1071 K CB 2.430 34.917 32.500 -0.021 0.000 1.271 1071 K HN 0.697 nan 8.250 nan 0.000 0.430 1072 G N 0.451 109.253 108.800 0.003 0.000 2.550 1072 G HA2 0.125 4.085 3.960 -0.000 0.000 0.293 1072 G HA3 0.125 4.085 3.960 -0.000 0.000 0.293 1072 G C -0.852 174.051 174.900 0.005 0.000 1.402 1072 G CA -0.674 44.437 45.100 0.019 0.000 0.784 1072 G HN 0.627 nan 8.290 nan 0.000 0.482 1073 D N -1.148 119.257 120.400 0.009 0.000 2.328 1073 D HA 0.060 4.699 4.640 -0.000 0.000 0.226 1073 D C 0.606 176.880 176.300 -0.043 0.000 1.066 1073 D CA 0.150 54.141 54.000 -0.014 0.000 0.861 1073 D CB 0.316 41.120 40.800 0.006 0.000 0.912 1073 D HN 0.305 nan 8.370 nan 0.000 0.521 1074 R N 0.171 120.661 120.500 -0.017 0.000 2.850 1074 R HA 0.368 4.708 4.340 -0.000 0.000 0.266 1074 R C -1.594 174.721 176.300 0.025 0.000 1.782 1074 R CA -0.683 55.424 56.100 0.011 0.000 1.310 1074 R CB 1.135 31.540 30.300 0.176 0.000 1.337 1074 R HN 0.032 nan 8.270 nan 0.000 0.546 1075 L N 1.972 123.086 121.223 -0.181 0.000 2.365 1075 L HA 0.625 4.965 4.340 -0.000 0.000 0.273 1075 L C -1.582 175.204 176.870 -0.139 0.000 1.000 1075 L CA -0.428 54.370 54.840 -0.070 0.000 0.819 1075 L CB 1.294 43.306 42.059 -0.078 0.000 1.284 1075 L HN 0.348 nan 8.230 nan 0.000 0.418 1076 W N 5.994 127.313 121.300 0.032 0.000 2.429 1076 W HA 0.570 5.230 4.660 0.000 0.000 0.314 1076 W C -0.695 175.825 176.519 0.001 0.000 1.062 1076 W CA -0.582 56.802 57.345 0.066 0.000 1.211 1076 W CB 1.281 30.784 29.460 0.071 0.000 1.305 1076 W HN 0.120 nan 8.180 nan 0.000 0.476 1077 I N 5.654 126.353 120.570 0.216 0.000 2.312 1077 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 1077 I C -0.122 176.073 176.117 0.131 0.000 1.008 1077 I CA -1.320 60.058 61.300 0.131 0.000 1.226 1077 I CB 0.055 38.166 38.000 0.185 0.000 1.371 1077 I HN 0.338 nan 8.210 nan 0.000 0.468 1078 I N 5.161 125.770 120.570 0.064 0.000 2.493 1078 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 1078 I C -0.361 175.758 176.117 0.004 0.000 0.998 1078 I CA -0.492 60.831 61.300 0.040 0.000 1.137 1078 I CB 2.344 40.348 38.000 0.007 0.000 1.310 1078 I HN 0.393 nan 8.210 nan 0.000 0.445 1079 D N 7.665 128.069 120.400 0.006 0.000 2.346 1079 D HA 0.245 4.885 4.640 -0.000 0.000 0.255 1079 D C -1.789 174.497 176.300 -0.022 0.000 1.276 1079 D CA -2.065 51.932 54.000 -0.005 0.000 0.941 1079 D CB 1.890 42.698 40.800 0.013 0.000 1.199 1079 D HN 0.135 nan 8.370 nan 0.000 0.537 1080 P HA -0.092 nan 4.420 nan 0.000 0.217 1080 P C 0.256 177.505 177.300 -0.086 0.000 1.151 1080 P CA 0.956 64.018 63.100 -0.063 0.000 0.849 1080 P CB 0.736 32.391 31.700 -0.075 0.000 0.787 1081 I N -0.569 119.952 120.570 -0.083 0.000 2.590 1081 I HA 0.240 4.410 4.170 -0.000 0.000 0.283 1081 I C -0.891 175.209 176.117 -0.028 0.000 1.154 1081 I CA -0.782 60.460 61.300 -0.098 0.000 1.067 1081 I CB 2.158 40.010 38.000 -0.246 0.000 1.243 1081 I HN -0.259 nan 8.210 nan 0.000 0.451 1082 D N 5.569 125.975 120.400 0.010 0.000 2.373 1082 D HA 0.534 5.174 4.640 -0.000 0.000 0.227 1082 D C 0.722 177.064 176.300 0.071 0.000 1.091 1082 D CA 0.336 54.349 54.000 0.023 0.000 0.840 1082 D CB 1.478 42.272 40.800 -0.011 0.000 1.060 1082 D HN 0.853 nan 8.370 nan 0.000 0.502 1083 G N 2.926 111.779 108.800 0.088 0.000 2.237 1083 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.153 1083 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.153 1083 G C 1.065 176.070 174.900 0.175 0.000 1.039 1083 G CA 0.224 45.407 45.100 0.140 0.000 0.719 1083 G HN 0.508 nan 8.290 nan 0.000 0.491 1084 T N 0.679 115.304 114.554 0.118 0.000 2.699 1084 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 1084 T C 2.513 177.335 174.700 0.203 0.000 1.036 1084 T CA 1.550 63.727 62.100 0.129 0.000 1.147 1084 T CB -0.083 68.833 68.868 0.081 0.000 0.862 1084 T HN 0.514 nan 8.240 nan 0.000 0.446 1085 I N 1.424 122.103 120.570 0.182 0.000 2.179 1085 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 1085 I C 2.572 178.868 176.117 0.298 0.000 1.088 1085 I CA 1.106 62.546 61.300 0.233 0.000 1.357 1085 I CB -0.467 37.644 38.000 0.185 0.000 1.051 1085 I HN 0.182 nan 8.210 nan 0.000 0.409 1086 N N 0.888 119.742 118.700 0.258 0.000 2.069 1086 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 1086 N C 1.779 177.495 175.510 0.344 0.000 1.031 1086 N CA 1.403 54.632 53.050 0.298 0.000 0.852 1086 N CB -0.654 38.018 38.487 0.308 0.000 1.018 1086 N HN 0.246 nan 8.380 nan 0.000 0.423 1087 F N 1.949 121.948 119.950 0.082 0.000 2.065 1087 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 1087 F C 2.221 178.031 175.800 0.016 0.000 1.112 1087 F CA 1.150 59.065 58.000 -0.141 0.000 1.212 1087 F CB -0.584 38.147 39.000 -0.448 0.000 0.975 1087 F HN -0.197 nan 8.300 nan 0.000 0.476 1088 V N 0.125 120.053 119.914 0.022 0.000 2.332 1088 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 1088 V C 2.433 178.365 176.094 -0.270 0.000 1.055 1088 V CA 2.328 64.527 62.300 -0.168 0.000 1.038 1088 V CB -0.946 30.833 31.823 -0.073 0.000 0.651 1088 V HN 0.446 nan 8.190 nan 0.000 0.450 1089 H N -0.293 118.736 119.070 -0.069 0.000 2.529 1089 H HA 0.107 4.662 4.556 -0.000 0.000 0.277 1089 H C 1.987 177.218 175.328 -0.162 0.000 0.999 1089 H CA 1.045 57.045 56.048 -0.081 0.000 1.256 1089 H CB 0.263 30.018 29.762 -0.011 0.000 1.402 1089 H HN 0.576 nan 8.280 nan 0.000 0.566 1090 G N 0.550 109.270 108.800 -0.135 0.000 2.134 1090 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.209 1090 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.209 1090 G C 0.055 174.920 174.900 -0.058 0.000 0.993 1090 G CA -0.117 44.705 45.100 -0.464 0.000 0.669 1090 G HN 0.201 nan 8.290 nan 0.000 0.519 1091 L N 1.231 122.656 121.223 0.337 0.000 2.326 1091 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 1091 L C -0.209 177.153 176.870 0.821 0.000 1.092 1091 L CA -1.930 53.175 54.840 0.442 0.000 0.810 1091 L CB 1.387 43.619 42.059 0.287 0.000 1.153 1091 L HN -0.063 nan 8.230 nan 0.000 0.439 1092 P HA -0.105 nan 4.420 nan 0.000 0.226 1092 P C -0.022 177.340 177.300 0.104 0.000 1.153 1092 P CA 0.713 64.072 63.100 0.431 0.000 0.777 1092 P CB 0.112 31.982 31.700 0.283 0.000 0.794 1093 N N 1.169 119.983 118.700 0.190 0.000 2.671 1093 N HA 0.227 4.967 4.740 -0.000 0.000 0.274 1093 N C -0.527 175.061 175.510 0.130 0.000 1.188 1093 N CA 0.015 53.088 53.050 0.038 0.000 1.065 1093 N CB -1.061 37.445 38.487 0.031 0.000 1.415 1093 N HN 0.212 nan 8.380 nan 0.000 0.511 1094 F N -1.414 118.486 119.950 -0.084 0.000 2.654 1094 F HA 0.785 5.312 4.527 -0.001 0.000 0.308 1094 F C -0.512 175.181 175.800 -0.179 0.000 1.108 1094 F CA -1.227 56.723 58.000 -0.083 0.000 0.957 1094 F CB 0.925 39.943 39.000 0.031 0.000 1.309 1094 F HN 0.070 nan 8.300 nan 0.000 0.446 1095 S N 1.637 117.293 115.700 -0.075 0.000 2.596 1095 S HA 0.797 5.267 4.470 -0.000 0.000 0.270 1095 S C -1.508 173.053 174.600 -0.065 0.000 1.155 1095 S CA -0.968 57.109 58.200 -0.204 0.000 0.827 1095 S CB 1.681 64.728 63.200 -0.254 0.000 1.130 1095 S HN 0.824 nan 8.310 nan 0.000 0.467 1096 I N 1.963 122.489 120.570 -0.073 0.000 2.354 1096 I HA 0.519 4.689 4.170 -0.000 0.000 0.292 1096 I C 0.048 176.157 176.117 -0.013 0.000 0.989 1096 I CA -0.392 60.893 61.300 -0.025 0.000 1.188 1096 I CB 1.784 39.784 38.000 -0.000 0.000 1.342 1096 I HN 0.697 nan 8.210 nan 0.000 0.457 1097 S N 6.936 122.632 115.700 -0.007 0.000 2.501 1097 S HA 0.789 5.259 4.470 -0.000 0.000 0.301 1097 S C -1.048 173.579 174.600 0.045 0.000 1.096 1097 S CA -0.518 57.689 58.200 0.011 0.000 1.063 1097 S CB 1.284 64.485 63.200 0.002 0.000 1.042 1097 S HN 0.448 nan 8.310 nan 0.000 0.494 1098 L N 3.981 125.248 121.223 0.074 0.000 2.493 1098 L HA 0.888 5.228 4.340 -0.000 0.000 0.265 1098 L C -0.986 175.973 176.870 0.147 0.000 0.954 1098 L CA -0.064 54.855 54.840 0.133 0.000 0.844 1098 L CB 1.584 43.735 42.059 0.155 0.000 1.302 1098 L HN 0.835 nan 8.230 nan 0.000 0.405 1099 A N 3.593 126.512 122.820 0.165 0.000 2.435 1099 A HA 0.719 5.039 4.320 -0.000 0.000 0.304 1099 A C -2.233 175.386 177.584 0.058 0.000 1.064 1099 A CA -0.458 51.643 52.037 0.107 0.000 0.727 1099 A CB 1.310 20.359 19.000 0.082 0.000 1.284 1099 A HN 0.755 nan 8.150 nan 0.000 0.415 1100 Y N 2.065 122.231 120.300 -0.223 0.000 2.328 1100 Y HA 0.582 5.132 4.550 -0.000 0.000 0.333 1100 Y C -1.111 174.599 175.900 -0.317 0.000 0.958 1100 Y CA -0.926 56.852 58.100 -0.537 0.000 1.167 1100 Y CB 1.500 39.437 38.460 -0.872 0.000 1.151 1100 Y HN 0.473 nan 8.280 nan 0.000 0.470 1101 V N 6.534 125.926 119.914 -0.870 0.000 2.459 1101 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 1101 V C -0.644 174.904 176.094 -0.910 0.000 1.029 1101 V CA -0.909 61.013 62.300 -0.630 0.000 0.874 1101 V CB 1.583 33.288 31.823 -0.198 0.000 0.985 1101 V HN 0.780 nan 8.190 nan 0.000 0.438 1102 E N 3.793 123.601 120.200 -0.653 0.000 2.256 1102 E HA 0.386 4.736 4.350 -0.000 0.000 0.268 1102 E C -0.075 176.409 176.600 -0.194 0.000 0.877 1102 E CA -0.555 55.579 56.400 -0.443 0.000 0.757 1102 E CB 1.094 30.593 29.700 -0.335 0.000 1.183 1102 E HN 0.777 nan 8.360 nan 0.000 0.418 1103 N N 3.083 121.714 118.700 -0.116 0.000 2.735 1103 N HA -0.284 4.456 4.740 -0.000 0.000 0.248 1103 N C 0.570 176.047 175.510 -0.056 0.000 1.083 1103 N CA 0.465 53.480 53.050 -0.058 0.000 0.703 1103 N CB -0.857 37.609 38.487 -0.036 0.000 1.005 1103 N HN 0.951 nan 8.380 nan 0.000 0.550 1104 G N -0.827 107.935 108.800 -0.064 0.000 2.234 1104 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 1104 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 1104 G C -0.160 174.687 174.900 -0.088 0.000 0.987 1104 G CA 0.879 45.948 45.100 -0.052 0.000 0.625 1104 G HN 0.564 nan 8.290 nan 0.000 0.532 1105 E N -0.402 119.733 120.200 -0.108 0.000 2.244 1105 E HA 0.557 4.907 4.350 -0.000 0.000 0.266 1105 E C -0.183 176.330 176.600 -0.146 0.000 0.914 1105 E CA -1.027 55.306 56.400 -0.111 0.000 0.794 1105 E CB 2.627 32.280 29.700 -0.078 0.000 1.210 1105 E HN 0.078 nan 8.360 nan 0.000 0.414 1106 V N 2.899 122.741 119.914 -0.120 0.000 2.521 1106 V HA -0.004 4.115 4.120 -0.000 0.000 0.286 1106 V C 1.227 177.270 176.094 -0.085 0.000 1.034 1106 V CA 0.491 62.722 62.300 -0.115 0.000 1.045 1106 V CB 0.849 32.632 31.823 -0.066 0.000 0.974 1106 V HN 0.713 nan 8.190 nan 0.000 0.480 1107 K N 4.001 124.340 120.400 -0.102 0.000 2.348 1107 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 1107 K C -0.164 176.468 176.600 0.054 0.000 1.052 1107 K CA 0.344 56.628 56.287 -0.005 0.000 1.004 1107 K CB 0.421 32.956 32.500 0.059 0.000 0.873 1107 K HN 0.657 nan 8.250 nan 0.000 0.523 1108 L N -3.707 117.548 121.223 0.054 0.000 2.724 1108 L HA 0.659 4.999 4.340 -0.000 0.000 0.258 1108 L C -1.037 175.882 176.870 0.082 0.000 0.967 1108 L CA -0.817 54.074 54.840 0.085 0.000 0.891 1108 L CB 1.507 43.622 42.059 0.093 0.000 1.456 1108 L HN -0.081 nan 8.230 nan 0.000 0.416 1109 G N 0.519 109.386 108.800 0.112 0.000 2.667 1109 G HA2 0.756 4.716 3.960 -0.000 0.000 0.298 1109 G HA3 0.756 4.716 3.960 -0.000 0.000 0.298 1109 G C -1.916 173.073 174.900 0.147 0.000 1.377 1109 G CA -0.854 44.311 45.100 0.108 0.000 0.964 1109 G HN 0.786 nan 8.290 nan 0.000 0.493 1110 V N 0.451 120.439 119.914 0.123 0.000 2.760 1110 V HA 0.684 4.804 4.120 -0.000 0.000 0.309 1110 V C -0.699 175.443 176.094 0.079 0.000 1.077 1110 V CA -0.737 61.643 62.300 0.134 0.000 0.910 1110 V CB 2.033 33.908 31.823 0.086 0.000 1.008 1110 V HN 0.666 nan 8.190 nan 0.000 0.424 1111 V N 3.257 123.214 119.914 0.070 0.000 2.525 1111 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 1111 V C -1.193 174.920 176.094 0.032 0.000 1.034 1111 V CA -0.550 61.751 62.300 0.002 0.000 0.863 1111 V CB 1.789 33.564 31.823 -0.079 0.000 0.999 1111 V HN 0.998 nan 8.190 nan 0.000 0.423 1112 H N 3.627 122.630 119.070 -0.112 0.000 2.547 1112 H HA 0.767 5.323 4.556 -0.000 0.000 0.342 1112 H C -0.208 174.984 175.328 -0.227 0.000 1.048 1112 H CA -0.140 55.825 56.048 -0.138 0.000 1.204 1112 H CB 1.850 31.540 29.762 -0.121 0.000 1.493 1112 H HN 0.796 nan 8.280 nan 0.000 0.511 1113 A N 7.173 129.544 122.820 -0.748 0.000 2.582 1113 A HA 0.349 4.668 4.320 -0.000 0.000 0.336 1113 A C -1.973 175.006 177.584 -1.009 0.000 1.445 1113 A CA -1.563 49.983 52.037 -0.818 0.000 0.997 1113 A CB 0.180 18.846 19.000 -0.557 0.000 1.148 1113 A HN 0.715 nan 8.150 nan 0.000 0.514 1114 P HA -0.305 nan 4.420 nan 0.000 0.216 1114 P C 1.757 178.738 177.300 -0.532 0.000 1.167 1114 P CA 2.717 65.407 63.100 -0.682 0.000 0.914 1114 P CB 0.277 31.748 31.700 -0.382 0.000 0.793 1115 A N -1.602 120.775 122.820 -0.738 0.000 2.125 1115 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 1115 A C 1.920 179.299 177.584 -0.342 0.000 1.156 1115 A CA 1.312 52.983 52.037 -0.611 0.000 0.671 1115 A CB -1.309 17.037 19.000 -1.089 0.000 0.794 1115 A HN 0.183 nan 8.150 nan 0.000 0.459 1116 L N -2.040 118.971 121.223 -0.352 0.000 2.693 1116 L HA 0.190 4.530 4.340 -0.000 0.000 0.235 1116 L C -0.053 176.769 176.870 -0.079 0.000 1.127 1116 L CA -0.057 54.688 54.840 -0.157 0.000 0.914 1116 L CB -0.378 41.606 42.059 -0.125 0.000 1.193 1116 L HN 0.423 nan 8.230 nan 0.000 0.502 1117 N N 1.122 119.743 118.700 -0.130 0.000 2.727 1117 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 1117 N C -0.495 175.084 175.510 0.115 0.000 1.048 1117 N CA 0.489 53.545 53.050 0.010 0.000 0.714 1117 N CB -0.896 37.624 38.487 0.056 0.000 0.959 1117 N HN 0.494 nan 8.380 nan 0.000 0.544 1118 E N 0.375 120.598 120.200 0.037 0.000 2.145 1118 E HA 0.252 4.602 4.350 -0.000 0.000 0.262 1118 E C -0.762 175.921 176.600 0.139 0.000 0.883 1118 E CA -0.393 56.122 56.400 0.192 0.000 0.748 1118 E CB 1.306 31.049 29.700 0.072 0.000 1.140 1118 E HN 0.055 nan 8.360 nan 0.000 0.417 1119 T N 4.220 118.964 114.554 0.317 0.000 2.893 1119 T HA 0.359 4.709 4.350 -0.000 0.000 0.324 1119 T C -0.360 174.515 174.700 0.291 0.000 1.082 1119 T CA -0.558 61.744 62.100 0.338 0.000 0.983 1119 T CB 0.126 69.187 68.868 0.322 0.000 1.005 1119 T HN 0.178 nan 8.240 nan 0.000 0.475 1120 L N 4.837 126.107 121.223 0.079 0.000 2.309 1120 L HA 0.767 5.107 4.340 -0.000 0.000 0.282 1120 L C -0.436 176.517 176.870 0.139 0.000 1.036 1120 L CA -0.862 53.938 54.840 -0.067 0.000 0.806 1120 L CB 0.714 42.603 42.059 -0.284 0.000 1.220 1120 L HN 0.705 nan 8.230 nan 0.000 0.429 1121 Y N 1.014 121.361 120.300 0.078 0.000 2.750 1121 Y HA 0.925 5.474 4.550 -0.000 0.000 0.335 1121 Y C -1.118 174.880 175.900 0.162 0.000 1.252 1121 Y CA -1.400 56.756 58.100 0.093 0.000 1.064 1121 Y CB 1.407 39.913 38.460 0.076 0.000 1.321 1121 Y HN 0.708 nan 8.280 nan 0.000 0.451 1122 A N 0.840 123.859 122.820 0.332 0.000 2.590 1122 A HA 0.624 4.944 4.320 -0.000 0.000 0.296 1122 A C -1.944 175.777 177.584 0.229 0.000 1.050 1122 A CA -0.656 51.546 52.037 0.274 0.000 0.697 1122 A CB 1.500 20.586 19.000 0.142 0.000 1.277 1122 A HN 0.985 nan 8.150 nan 0.000 0.411 1123 E N 1.079 121.406 120.200 0.212 0.000 2.224 1123 E HA 0.513 4.863 4.350 -0.000 0.000 0.265 1123 E C -0.466 176.205 176.600 0.118 0.000 0.878 1123 E CA -0.793 55.692 56.400 0.143 0.000 0.759 1123 E CB 1.554 31.330 29.700 0.125 0.000 1.164 1123 E HN 0.751 nan 8.360 nan 0.000 0.414 1124 E N 2.352 122.601 120.200 0.082 0.000 2.820 1124 E HA 0.100 4.450 4.350 -0.000 0.000 0.251 1124 E C 0.888 177.527 176.600 0.064 0.000 0.944 1124 E CA 0.941 57.378 56.400 0.062 0.000 0.955 1124 E CB -0.009 29.713 29.700 0.038 0.000 0.904 1124 E HN 0.922 nan 8.360 nan 0.000 0.513 1125 G N 2.693 111.530 108.800 0.062 0.000 2.194 1125 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.236 1125 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.236 1125 G C 0.883 175.832 174.900 0.081 0.000 0.987 1125 G CA 0.208 45.344 45.100 0.059 0.000 0.635 1125 G HN 0.560 nan 8.290 nan 0.000 0.520 1126 S N 0.198 115.969 115.700 0.118 0.000 2.559 1126 S HA 0.540 5.010 4.470 -0.000 0.000 0.226 1126 S C 1.191 175.923 174.600 0.219 0.000 1.000 1126 S CA 1.177 59.485 58.200 0.181 0.000 0.948 1126 S CB 0.882 64.215 63.200 0.221 0.000 0.870 1126 S HN 2.270 nan 8.310 nan 0.000 0.497 1127 G N 1.415 110.282 108.800 0.113 0.000 2.757 1127 G HA2 0.209 4.168 3.960 -0.000 0.000 0.638 1127 G HA3 0.209 4.168 3.960 -0.000 0.000 0.638 1127 G C -0.502 174.393 174.900 -0.008 0.000 1.344 1127 G CA -0.661 44.433 45.100 -0.011 0.000 0.855 1127 G HN 0.775 nan 8.290 nan 0.000 0.537 1128 A N -0.420 122.280 122.820 -0.199 0.000 2.324 1128 A HA 0.939 5.258 4.320 -0.000 0.000 0.330 1128 A C -0.627 176.689 177.584 -0.447 0.000 1.165 1128 A CA -0.346 51.591 52.037 -0.167 0.000 0.813 1128 A CB 0.890 19.822 19.000 -0.113 0.000 1.197 1128 A HN 1.268 nan 8.150 nan 0.000 0.484 1129 F N -0.043 119.656 119.950 -0.417 0.000 2.618 1129 F HA 0.670 5.197 4.527 -0.000 0.000 0.332 1129 F C -0.428 175.084 175.800 -0.480 0.000 1.061 1129 F CA -0.829 56.861 58.000 -0.517 0.000 0.974 1129 F CB 2.016 40.544 39.000 -0.788 0.000 1.310 1129 F HN 0.540 nan 8.300 nan 0.000 0.491 1130 F N 2.209 122.068 119.950 -0.152 0.000 2.941 1130 F HA 0.251 4.777 4.527 -0.000 0.000 0.359 1130 F C -0.238 175.617 175.800 0.091 0.000 1.231 1130 F CA -0.897 57.077 58.000 -0.044 0.000 1.089 1130 F CB 0.579 39.551 39.000 -0.047 0.000 1.407 1130 F HN 0.544 nan 8.300 nan 0.000 0.538 1131 N N 3.983 123.045 118.700 0.603 0.000 2.710 1131 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 1131 N C 0.819 176.489 175.510 0.268 0.000 1.059 1131 N CA 1.737 55.019 53.050 0.387 0.000 0.720 1131 N CB -1.154 37.476 38.487 0.238 0.000 0.983 1131 N HN 1.215 nan 8.380 nan 0.000 0.544 1132 G N -1.201 107.821 108.800 0.370 0.000 2.232 1132 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.226 1132 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.226 1132 G C -0.217 174.906 174.900 0.372 0.000 0.996 1132 G CA 0.407 45.689 45.100 0.303 0.000 0.626 1132 G HN 0.772 nan 8.290 nan 0.000 0.509 1133 E N 0.767 121.134 120.200 0.279 0.000 2.202 1133 E HA 0.771 5.121 4.350 -0.000 0.000 0.272 1133 E C -0.109 176.506 176.600 0.025 0.000 0.951 1133 E CA -1.290 55.203 56.400 0.155 0.000 0.813 1133 E CB 1.459 31.166 29.700 0.011 0.000 1.151 1133 E HN 0.022 nan 8.360 nan 0.000 0.398 1134 R N 1.845 122.237 120.500 -0.181 0.000 2.537 1134 R HA 0.307 4.647 4.340 -0.000 0.000 0.280 1134 R C 0.098 176.266 176.300 -0.220 0.000 1.058 1134 R CA -0.153 55.685 56.100 -0.437 0.000 1.057 1134 R CB -0.135 29.936 30.300 -0.380 0.000 0.973 1134 R HN 0.670 nan 8.270 nan 0.000 0.438 1135 I N -0.686 119.750 120.570 -0.224 0.000 2.608 1135 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 1135 I C -0.262 175.797 176.117 -0.096 0.000 1.049 1135 I CA -1.061 60.184 61.300 -0.092 0.000 1.063 1135 I CB 2.468 40.463 38.000 -0.008 0.000 1.248 1135 I HN 0.237 nan 8.210 nan 0.000 0.424 1136 R N 3.507 123.976 120.500 -0.052 0.000 2.771 1136 R HA 0.617 4.957 4.340 -0.000 0.000 0.274 1136 R C -0.472 175.825 176.300 -0.005 0.000 0.987 1136 R CA -0.970 55.109 56.100 -0.035 0.000 0.908 1136 R CB 2.807 33.084 30.300 -0.037 0.000 1.213 1136 R HN 0.718 nan 8.270 nan 0.000 0.468 1137 V N -0.206 119.716 119.914 0.014 0.000 3.566 1137 V HA 0.156 4.275 4.120 -0.000 0.000 0.301 1137 V C 0.828 176.942 176.094 0.033 0.000 1.105 1137 V CA -0.420 61.904 62.300 0.039 0.000 1.142 1137 V CB 0.801 32.663 31.823 0.066 0.000 1.107 1137 V HN 0.948 nan 8.190 nan 0.000 0.481 1138 S N 0.452 116.180 115.700 0.047 0.000 2.641 1138 S HA 0.347 4.817 4.470 -0.000 0.000 0.261 1138 S C 0.257 174.882 174.600 0.043 0.000 1.257 1138 S CA 0.031 58.255 58.200 0.039 0.000 0.983 1138 S CB 0.834 64.061 63.200 0.045 0.000 0.990 1138 S HN 0.849 nan 8.310 nan 0.000 0.572 1139 E N -0.248 119.973 120.200 0.035 0.000 2.624 1139 E HA 0.196 4.546 4.350 -0.000 0.000 0.210 1139 E C -0.828 175.796 176.600 0.040 0.000 0.997 1139 E CA -0.419 56.002 56.400 0.034 0.000 0.999 1139 E CB 0.100 29.812 29.700 0.021 0.000 1.040 1139 E HN 0.445 nan 8.360 nan 0.000 0.469 1140 N N 1.471 120.201 118.700 0.051 0.000 2.400 1140 N HA 0.047 4.787 4.740 -0.000 0.000 0.267 1140 N C 0.428 175.979 175.510 0.068 0.000 1.208 1140 N CA 0.058 53.142 53.050 0.056 0.000 0.951 1140 N CB 1.335 39.862 38.487 0.065 0.000 1.227 1140 N HN 0.192 nan 8.380 nan 0.000 0.488 1141 A N 1.508 124.360 122.820 0.053 0.000 2.169 1141 A HA 0.051 4.371 4.320 -0.000 0.000 0.212 1141 A C 0.631 178.246 177.584 0.052 0.000 1.153 1141 A CA 0.335 52.403 52.037 0.052 0.000 0.756 1141 A CB 0.060 19.082 19.000 0.037 0.000 0.813 1141 A HN 0.548 nan 8.150 nan 0.000 0.471 1142 S N -1.848 113.884 115.700 0.053 0.000 2.549 1142 S HA 0.601 5.071 4.470 -0.000 0.000 0.280 1142 S C 0.493 175.131 174.600 0.064 0.000 1.109 1142 S CA -0.687 57.541 58.200 0.047 0.000 0.905 1142 S CB 1.150 64.368 63.200 0.031 0.000 1.081 1142 S HN 0.090 nan 8.310 nan 0.000 0.477 1143 L N 0.675 121.935 121.223 0.062 0.000 2.127 1143 L HA -0.138 4.201 4.340 -0.000 0.000 0.211 1143 L C 2.140 179.053 176.870 0.071 0.000 1.089 1143 L CA 1.421 56.314 54.840 0.088 0.000 0.757 1143 L CB -0.727 41.368 42.059 0.061 0.000 0.899 1143 L HN 0.726 nan 8.230 nan 0.000 0.434 1144 E N 0.629 120.854 120.200 0.041 0.000 2.273 1144 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 1144 E C 1.036 177.655 176.600 0.032 0.000 1.002 1144 E CA 1.133 57.550 56.400 0.029 0.000 0.828 1144 E CB -0.132 29.579 29.700 0.017 0.000 0.747 1144 E HN 0.638 nan 8.360 nan 0.000 0.491 1145 E N -0.931 119.294 120.200 0.042 0.000 2.685 1145 E HA 0.247 4.596 4.350 -0.000 0.000 0.208 1145 E C -0.561 176.068 176.600 0.049 0.000 0.996 1145 E CA -0.271 56.151 56.400 0.037 0.000 1.054 1145 E CB 0.117 29.835 29.700 0.031 0.000 1.075 1145 E HN -0.013 nan 8.360 nan 0.000 0.460 1146 C N 0.834 120.176 119.300 0.070 0.000 2.493 1146 C HA 0.531 4.990 4.460 -0.000 0.000 0.326 1146 C C 0.133 175.137 174.990 0.023 0.000 1.200 1146 C CA -0.631 58.437 59.018 0.082 0.000 1.739 1146 C CB 1.640 29.503 27.740 0.205 0.000 2.300 1146 C HN 0.267 nan 8.230 nan 0.000 0.500 1147 V N 3.423 123.304 119.914 -0.055 0.000 2.326 1147 V HA 0.604 4.724 4.120 -0.000 0.000 0.281 1147 V C 0.786 176.671 176.094 -0.348 0.000 1.015 1147 V CA 0.219 62.445 62.300 -0.123 0.000 0.823 1147 V CB 0.994 32.773 31.823 -0.073 0.000 1.009 1147 V HN 1.123 nan 8.190 nan 0.000 0.436 1148 G N 3.608 112.030 108.800 -0.630 0.000 2.532 1148 G HA2 0.810 4.769 3.960 -0.000 0.000 0.291 1148 G HA3 0.810 4.769 3.960 -0.000 0.000 0.291 1148 G C -0.287 174.341 174.900 -0.454 0.000 1.349 1148 G CA 0.086 44.299 45.100 -1.478 0.000 1.038 1148 G HN 0.978 nan 8.290 nan 0.000 0.518 1149 S N -2.740 112.871 115.700 -0.148 0.000 2.595 1149 S HA 0.728 5.197 4.470 -0.000 0.000 0.270 1149 S C -0.843 174.029 174.600 0.455 0.000 1.145 1149 S CA -0.197 58.132 58.200 0.216 0.000 0.825 1149 S CB 1.770 65.088 63.200 0.197 0.000 1.107 1149 S HN 1.181 nan 8.310 nan 0.000 0.461 1150 T N -0.602 114.196 114.554 0.407 0.000 2.739 1150 T HA 0.742 5.092 4.350 -0.000 0.000 0.303 1150 T C 0.111 174.966 174.700 0.258 0.000 1.389 1150 T CA 0.025 62.300 62.100 0.293 0.000 1.001 1150 T CB 1.021 69.980 68.868 0.151 0.000 1.436 1150 T HN 1.466 nan 8.240 nan 0.000 0.500 1151 G N 0.459 109.293 108.800 0.058 0.000 2.535 1151 G HA2 0.515 4.475 3.960 -0.000 0.000 0.303 1151 G HA3 0.515 4.475 3.960 -0.000 0.000 0.303 1151 G C -0.612 173.779 174.900 -0.848 0.000 1.237 1151 G CA -0.480 44.397 45.100 -0.371 0.000 0.986 1151 G HN 0.674 nan 8.290 nan 0.000 0.494 1152 S N 0.439 115.720 115.700 -0.698 0.000 2.473 1152 S HA 0.385 4.855 4.470 -0.000 0.000 0.312 1152 S C -1.373 173.014 174.600 -0.356 0.000 1.087 1152 S CA -0.121 57.852 58.200 -0.379 0.000 1.077 1152 S CB -0.296 62.836 63.200 -0.113 0.000 1.065 1152 S HN 0.355 nan 8.310 nan 0.000 0.510 1153 Y N 0.760 121.233 120.300 0.288 0.000 2.331 1153 Y HA 0.384 4.934 4.550 -0.000 0.000 0.334 1153 Y C 0.176 176.293 175.900 0.362 0.000 0.960 1153 Y CA -1.536 56.786 58.100 0.370 0.000 1.130 1153 Y CB 0.295 39.081 38.460 0.543 0.000 1.164 1153 Y HN 0.184 nan 8.280 nan 0.000 0.458 1154 V N 4.421 124.614 119.914 0.465 0.000 2.694 1154 V HA -0.066 4.054 4.120 -0.000 0.000 0.306 1154 V C 0.548 176.868 176.094 0.377 0.000 1.054 1154 V CA 0.839 63.351 62.300 0.353 0.000 1.161 1154 V CB 0.206 32.219 31.823 0.317 0.000 0.916 1154 V HN 1.002 nan 8.190 nan 0.000 0.490 1155 D N 1.762 122.308 120.400 0.244 0.000 2.758 1155 D HA -0.276 4.364 4.640 -0.000 0.000 0.191 1155 D C 0.693 177.060 176.300 0.113 0.000 1.036 1155 D CA 2.083 56.186 54.000 0.172 0.000 1.030 1155 D CB -0.783 40.137 40.800 0.200 0.000 1.109 1155 D HN 0.637 nan 8.370 nan 0.000 0.430 1156 F N 0.757 120.702 119.950 -0.008 0.000 2.399 1156 F HA 0.071 4.598 4.527 -0.000 0.000 0.282 1156 F C 2.465 178.296 175.800 0.052 0.000 1.027 1156 F CA 1.673 59.586 58.000 -0.145 0.000 1.333 1156 F CB -0.262 38.525 39.000 -0.355 0.000 1.132 1156 F HN -0.128 nan 8.300 nan 0.000 0.590 1157 T N 0.295 114.950 114.554 0.168 0.000 2.635 1157 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 1157 T C 2.111 176.833 174.700 0.036 0.000 1.040 1157 T CA 1.749 63.909 62.100 0.101 0.000 1.156 1157 T CB -1.286 67.663 68.868 0.135 0.000 0.863 1157 T HN 0.451 nan 8.240 nan 0.000 0.430 1158 G N 1.746 110.565 108.800 0.031 0.000 2.480 1158 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 1158 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 1158 G C 1.546 176.421 174.900 -0.042 0.000 1.200 1158 G CA 0.930 46.034 45.100 0.008 0.000 0.782 1158 G HN 0.469 nan 8.290 nan 0.000 0.554 1159 K N -0.549 119.804 120.400 -0.078 0.000 2.283 1159 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 1159 K C 2.040 178.529 176.600 -0.185 0.000 1.048 1159 K CA 0.639 56.855 56.287 -0.119 0.000 0.948 1159 K CB -0.184 32.249 32.500 -0.113 0.000 0.742 1159 K HN 0.397 nan 8.250 nan 0.000 0.458 1160 F N 1.217 120.912 119.950 -0.424 0.000 2.187 1160 F HA -0.014 4.513 4.527 -0.000 0.000 0.295 1160 F C 1.742 177.405 175.800 -0.229 0.000 1.091 1160 F CA 1.044 58.753 58.000 -0.484 0.000 1.308 1160 F CB 0.111 38.602 39.000 -0.849 0.000 1.030 1160 F HN -0.156 nan 8.300 nan 0.000 0.487 1161 I N 0.165 120.654 120.570 -0.135 0.000 2.439 1161 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 1161 I C 2.215 178.234 176.117 -0.163 0.000 1.139 1161 I CA 1.129 62.350 61.300 -0.132 0.000 1.438 1161 I CB -0.431 37.571 38.000 0.002 0.000 1.085 1161 I HN 0.181 nan 8.210 nan 0.000 0.427 1162 E N 1.674 121.787 120.200 -0.144 0.000 2.038 1162 E HA -0.231 4.118 4.350 -0.000 0.000 0.195 1162 E C 2.248 178.756 176.600 -0.152 0.000 1.000 1162 E CA 1.759 58.087 56.400 -0.120 0.000 0.803 1162 E CB 0.001 29.641 29.700 -0.100 0.000 0.750 1162 E HN 0.294 nan 8.360 nan 0.000 0.448 1163 R N -1.144 119.226 120.500 -0.217 0.000 2.153 1163 R HA 0.044 4.384 4.340 -0.000 0.000 0.218 1163 R C 2.173 178.318 176.300 -0.259 0.000 1.072 1163 R CA 1.216 57.182 56.100 -0.222 0.000 0.990 1163 R CB -0.151 30.005 30.300 -0.240 0.000 0.889 1163 R HN 0.229 nan 8.270 nan 0.000 0.452 1164 M N 0.490 119.867 119.600 -0.371 0.000 2.248 1164 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 1164 M C 1.741 177.945 176.300 -0.160 0.000 1.079 1164 M CA 1.504 56.605 55.300 -0.332 0.000 1.150 1164 M CB 0.111 32.369 32.600 -0.569 0.000 1.366 1164 M HN -0.196 nan 8.290 nan 0.000 0.433 1165 E N 0.459 120.577 120.200 -0.137 0.000 2.233 1165 E HA -0.216 4.133 4.350 -0.000 0.000 0.199 1165 E C 1.588 178.155 176.600 -0.055 0.000 1.004 1165 E CA 1.519 57.878 56.400 -0.069 0.000 0.819 1165 E CB -0.162 29.503 29.700 -0.057 0.000 0.738 1165 E HN 0.528 nan 8.360 nan 0.000 0.478 1166 K N -0.402 119.955 120.400 -0.073 0.000 2.103 1166 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 1166 K C 1.627 178.201 176.600 -0.044 0.000 1.052 1166 K CA 1.355 57.608 56.287 -0.056 0.000 0.945 1166 K CB -0.010 32.451 32.500 -0.066 0.000 0.722 1166 K HN 0.171 nan 8.250 nan 0.000 0.443 1167 R N 0.988 121.458 120.500 -0.049 0.000 2.468 1167 R HA 0.103 4.443 4.340 -0.000 0.000 0.280 1167 R C 0.337 176.639 176.300 0.003 0.000 0.963 1167 R CA 0.105 56.187 56.100 -0.029 0.000 1.083 1167 R CB 0.255 30.528 30.300 -0.046 0.000 1.200 1167 R HN 0.057 nan 8.270 nan 0.000 0.541 1168 T N -3.112 111.450 114.554 0.013 0.000 2.831 1168 T HA 0.413 4.763 4.350 -0.000 0.000 0.287 1168 T C 0.783 175.497 174.700 0.024 0.000 1.070 1168 T CA -1.055 61.073 62.100 0.047 0.000 1.010 1168 T CB 2.584 71.515 68.868 0.105 0.000 1.264 1168 T HN -0.105 nan 8.240 nan 0.000 0.532 1169 R N -0.114 120.401 120.500 0.025 0.000 2.055 1169 R HA 0.224 4.564 4.340 -0.000 0.000 0.228 1169 R C 0.511 176.813 176.300 0.003 0.000 1.143 1169 R CA 0.793 56.899 56.100 0.010 0.000 0.945 1169 R CB 0.054 30.358 30.300 0.007 0.000 0.841 1169 R HN 0.412 nan 8.270 nan 0.000 0.429 1170 R N -0.465 120.035 120.500 -0.001 0.000 2.734 1170 R HA 0.389 4.729 4.340 -0.000 0.000 0.271 1170 R C -1.263 175.032 176.300 -0.008 0.000 1.021 1170 R CA -0.748 55.350 56.100 -0.003 0.000 0.893 1170 R CB 1.635 31.933 30.300 -0.004 0.000 1.244 1170 R HN -0.032 nan 8.270 nan 0.000 0.464 1171 I N 2.350 122.927 120.570 0.011 0.000 2.447 1171 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 1171 I C -0.040 176.108 176.117 0.051 0.000 1.023 1171 I CA -0.788 60.533 61.300 0.036 0.000 1.083 1171 I CB 1.630 39.684 38.000 0.091 0.000 1.245 1171 I HN 0.248 nan 8.210 nan 0.000 0.434 1172 R N 6.255 126.785 120.500 0.051 0.000 2.486 1172 R HA 0.685 5.025 4.340 -0.000 0.000 0.286 1172 R C -0.593 175.763 176.300 0.094 0.000 0.999 1172 R CA -0.755 55.381 56.100 0.059 0.000 0.993 1172 R CB 2.078 32.403 30.300 0.043 0.000 1.084 1172 R HN 0.516 nan 8.270 nan 0.000 0.487 1173 I N 3.856 124.469 120.570 0.072 0.000 2.493 1173 I HA 0.150 4.320 4.170 -0.000 0.000 0.279 1173 I C 1.032 177.175 176.117 0.044 0.000 1.045 1173 I CA -0.118 61.224 61.300 0.071 0.000 1.106 1173 I CB 1.359 39.392 38.000 0.055 0.000 1.216 1173 I HN 0.377 nan 8.210 nan 0.000 0.459 1174 L N 4.341 125.582 121.223 0.029 0.000 2.298 1174 L HA 0.327 4.667 4.340 -0.000 0.000 0.209 1174 L C 1.654 178.525 176.870 0.003 0.000 1.084 1174 L CA 0.778 55.618 54.840 0.001 0.000 0.816 1174 L CB -0.112 41.911 42.059 -0.059 0.000 0.967 1174 L HN 0.928 nan 8.230 nan 0.000 0.460 1175 G N 0.035 108.838 108.800 0.004 0.000 2.159 1175 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.227 1175 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.227 1175 G C 0.278 175.191 174.900 0.022 0.000 0.986 1175 G CA 0.177 45.294 45.100 0.027 0.000 0.651 1175 G HN 0.263 nan 8.290 nan 0.000 0.523 1176 S N -0.336 115.332 115.700 -0.053 0.000 2.746 1176 S HA 0.734 5.204 4.470 -0.000 0.000 0.273 1176 S C 1.283 175.779 174.600 -0.173 0.000 1.172 1176 S CA 0.640 58.789 58.200 -0.084 0.000 1.116 1176 S CB 0.820 63.942 63.200 -0.129 0.000 1.057 1176 S HN 1.603 nan 8.310 nan 0.000 0.483 1177 A N 4.851 127.635 122.820 -0.060 0.000 1.873 1177 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 1177 A C 2.364 179.796 177.584 -0.254 0.000 1.193 1177 A CA 2.217 54.230 52.037 -0.039 0.000 0.629 1177 A CB -1.377 17.712 19.000 0.148 0.000 0.826 1177 A HN 1.288 nan 8.150 nan 0.000 0.447 1178 A N -0.758 121.945 122.820 -0.194 0.000 1.883 1178 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 1178 A C 2.186 179.552 177.584 -0.363 0.000 1.186 1178 A CA 1.920 53.817 52.037 -0.233 0.000 0.624 1178 A CB -0.742 18.173 19.000 -0.143 0.000 0.822 1178 A HN 0.747 nan 8.150 nan 0.000 0.444 1179 L N 0.430 121.402 121.223 -0.420 0.000 2.012 1179 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 1179 L C 2.024 178.397 176.870 -0.828 0.000 1.073 1179 L CA 2.585 57.065 54.840 -0.601 0.000 0.748 1179 L CB -0.969 40.705 42.059 -0.643 0.000 0.891 1179 L HN 0.574 nan 8.230 nan 0.000 0.431 1180 N N -1.279 116.900 118.700 -0.867 0.000 2.104 1180 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 1180 N C 1.783 176.748 175.510 -0.908 0.000 1.024 1180 N CA 1.158 53.614 53.050 -0.991 0.000 0.853 1180 N CB -0.146 37.506 38.487 -1.393 0.000 1.008 1180 N HN 0.533 nan 8.380 nan 0.000 0.424 1181 A N 0.432 122.688 122.820 -0.940 0.000 1.930 1181 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 1181 A C 2.232 179.616 177.584 -0.335 0.000 1.175 1181 A CA 1.512 53.117 52.037 -0.720 0.000 0.627 1181 A CB -0.769 17.656 19.000 -0.957 0.000 0.815 1181 A HN 0.433 nan 8.150 nan 0.000 0.443 1182 A N -1.518 121.127 122.820 -0.292 0.000 1.969 1182 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 1182 A C 2.019 179.599 177.584 -0.006 0.000 1.169 1182 A CA 1.325 53.278 52.037 -0.141 0.000 0.635 1182 A CB -0.705 18.188 19.000 -0.178 0.000 0.810 1182 A HN 0.516 nan 8.150 nan 0.000 0.445 1183 Y N -0.172 119.974 120.300 -0.257 0.000 2.274 1183 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 1183 Y C 2.610 178.447 175.900 -0.104 0.000 1.145 1183 Y CA 0.584 58.569 58.100 -0.192 0.000 1.203 1183 Y CB -0.851 37.483 38.460 -0.211 0.000 0.984 1183 Y HN 0.124 nan 8.280 nan 0.000 0.533 1184 V N -0.805 119.158 119.914 0.082 0.000 2.358 1184 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 1184 V C 2.541 178.688 176.094 0.087 0.000 1.047 1184 V CA 1.948 64.316 62.300 0.114 0.000 1.035 1184 V CB -1.283 30.664 31.823 0.207 0.000 0.658 1184 V HN 0.478 nan 8.190 nan 0.000 0.452 1185 G N -0.640 108.198 108.800 0.063 0.000 2.422 1185 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.218 1185 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.218 1185 G C 1.646 176.549 174.900 0.005 0.000 1.140 1185 G CA 0.911 46.033 45.100 0.037 0.000 0.775 1185 G HN 0.607 nan 8.290 nan 0.000 0.545 1186 A N -0.378 122.437 122.820 -0.009 0.000 2.067 1186 A HA 0.431 4.751 4.320 -0.000 0.000 0.217 1186 A C 2.102 179.683 177.584 -0.006 0.000 1.156 1186 A CA 1.534 53.567 52.037 -0.008 0.000 0.683 1186 A CB -0.393 18.566 19.000 -0.068 0.000 0.808 1186 A HN 1.606 nan 8.150 nan 0.000 0.455 1187 G N -1.128 107.667 108.800 -0.007 0.000 2.131 1187 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.223 1187 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.223 1187 G C 0.829 175.708 174.900 -0.035 0.000 0.990 1187 G CA 0.466 45.564 45.100 -0.003 0.000 0.671 1187 G HN 0.527 nan 8.290 nan 0.000 0.521 1188 R N -0.587 119.860 120.500 -0.090 0.000 2.240 1188 R HA 0.355 4.695 4.340 -0.000 0.000 0.203 1188 R C 1.084 177.341 176.300 -0.073 0.000 1.011 1188 R CA 1.393 57.406 56.100 -0.146 0.000 1.007 1188 R CB 0.301 30.362 30.300 -0.398 0.000 0.911 1188 R HN 0.879 nan 8.270 nan 0.000 0.468 1189 V N -3.380 116.521 119.914 -0.022 0.000 3.114 1189 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 1189 V C -0.515 175.592 176.094 0.022 0.000 1.168 1189 V CA -1.035 61.252 62.300 -0.021 0.000 1.015 1189 V CB 2.526 34.340 31.823 -0.016 0.000 1.050 1189 V HN -0.146 nan 8.190 nan 0.000 0.433 1190 D N 0.989 121.391 120.400 0.003 0.000 2.367 1190 D HA 0.245 4.885 4.640 -0.000 0.000 0.207 1190 D C -0.020 176.478 176.300 0.330 0.000 1.034 1190 D CA 1.363 55.450 54.000 0.145 0.000 0.861 1190 D CB 0.798 41.702 40.800 0.174 0.000 0.943 1190 D HN 0.664 nan 8.370 nan 0.000 0.515 1191 F N -0.801 119.288 119.950 0.232 0.000 2.703 1191 F HA 0.575 5.102 4.527 -0.000 0.000 0.308 1191 F C -2.110 173.935 175.800 0.408 0.000 1.126 1191 F CA -1.822 56.363 58.000 0.308 0.000 0.959 1191 F CB 1.033 40.186 39.000 0.254 0.000 1.297 1191 F HN -0.270 nan 8.300 nan 0.000 0.441 1192 F N 3.159 123.443 119.950 0.557 0.000 2.585 1192 F HA 0.776 5.303 4.527 -0.000 0.000 0.319 1192 F C -2.013 174.111 175.800 0.540 0.000 1.165 1192 F CA -1.381 56.870 58.000 0.418 0.000 0.949 1192 F CB 1.804 40.916 39.000 0.188 0.000 1.218 1192 F HN 0.537 nan 8.300 nan 0.000 0.453 1193 V N 4.682 124.517 119.914 -0.132 0.000 2.459 1193 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 1193 V C -0.372 175.516 176.094 -0.343 0.000 1.029 1193 V CA -0.530 61.677 62.300 -0.155 0.000 0.874 1193 V CB 1.665 33.381 31.823 -0.179 0.000 0.985 1193 V HN 0.831 nan 8.190 nan 0.000 0.438 1194 T N 4.945 119.447 114.554 -0.088 0.000 2.949 1194 T HA 0.410 4.760 4.350 -0.000 0.000 0.300 1194 T C -1.257 173.363 174.700 -0.133 0.000 0.988 1194 T CA -0.302 61.807 62.100 0.015 0.000 0.993 1194 T CB 0.404 69.272 68.868 -0.001 0.000 0.984 1194 T HN 0.614 nan 8.240 nan 0.000 0.442 1195 W N 4.513 125.189 121.300 -1.039 0.000 2.332 1195 W HA 0.550 5.210 4.660 -0.000 0.000 0.351 1195 W C 0.574 176.549 176.519 -0.907 0.000 1.195 1195 W CA -1.206 55.474 57.345 -1.108 0.000 1.334 1195 W CB 0.512 29.155 29.460 -1.361 0.000 1.206 1195 W HN 0.782 nan 8.180 nan 0.000 0.637 1196 R N 2.677 122.501 120.500 -1.127 0.000 2.247 1196 R HA -0.218 4.122 4.340 -0.000 0.000 0.214 1196 R C -0.809 175.196 176.300 -0.491 0.000 0.709 1196 R CA 0.728 56.281 56.100 -0.912 0.000 0.482 1196 R CB -2.214 27.360 30.300 -1.209 0.000 1.360 1196 R HN 0.357 nan 8.270 nan 0.000 0.542 1197 I N -2.930 117.464 120.570 -0.294 0.000 2.934 1197 I HA 0.323 4.492 4.170 -0.000 0.000 0.306 1197 I C -0.105 176.004 176.117 -0.012 0.000 1.110 1197 I CA -1.984 59.251 61.300 -0.109 0.000 1.019 1197 I CB 1.243 39.230 38.000 -0.023 0.000 1.227 1197 I HN -0.070 nan 8.210 nan 0.000 0.434 1198 N N 3.568 122.284 118.700 0.027 0.000 2.447 1198 N HA 0.258 4.998 4.740 -0.000 0.000 0.263 1198 N C -1.932 173.635 175.510 0.094 0.000 1.226 1198 N CA -1.201 51.899 53.050 0.083 0.000 0.906 1198 N CB 0.787 39.345 38.487 0.118 0.000 1.060 1198 N HN 0.408 nan 8.380 nan 0.000 0.468 1199 P HA -0.087 nan 4.420 nan 0.000 0.215 1199 P C 0.522 177.728 177.300 -0.156 0.000 1.153 1199 P CA 1.444 64.538 63.100 -0.010 0.000 0.853 1199 P CB -0.043 31.616 31.700 -0.068 0.000 0.788 1200 W N -0.252 121.029 121.300 -0.031 0.000 2.525 1200 W HA -0.079 4.581 4.660 -0.000 0.000 0.259 1200 W C 1.805 178.298 176.519 -0.044 0.000 1.253 1200 W CA 0.582 57.904 57.345 -0.039 0.000 1.262 1200 W CB -1.033 28.421 29.460 -0.011 0.000 1.122 1200 W HN -0.035 nan 8.180 nan 0.000 0.607 1201 D N 0.617 121.106 120.400 0.148 0.000 2.182 1201 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 1201 D C 1.418 177.726 176.300 0.013 0.000 0.986 1201 D CA 1.295 55.341 54.000 0.077 0.000 0.847 1201 D CB -0.158 40.677 40.800 0.058 0.000 0.942 1201 D HN 0.274 nan 8.370 nan 0.000 0.467 1202 I N -3.208 117.320 120.570 -0.069 0.000 3.762 1202 I HA 0.450 4.620 4.170 -0.000 0.000 0.333 1202 I C 1.371 177.456 176.117 -0.052 0.000 1.566 1202 I CA -0.745 60.510 61.300 -0.075 0.000 1.129 1202 I CB 0.104 38.057 38.000 -0.079 0.000 1.218 1202 I HN -0.235 nan 8.210 nan 0.000 0.456 1203 A N 1.280 124.080 122.820 -0.033 0.000 1.972 1203 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 1203 A C 2.482 180.077 177.584 0.019 0.000 1.169 1203 A CA 1.739 53.761 52.037 -0.024 0.000 0.635 1203 A CB -0.614 18.399 19.000 0.021 0.000 0.810 1203 A HN 0.591 nan 8.150 nan 0.000 0.446 1204 A N -0.581 122.259 122.820 0.033 0.000 1.897 1204 A HA 0.221 4.541 4.320 -0.000 0.000 0.215 1204 A C 2.372 179.977 177.584 0.035 0.000 1.181 1204 A CA 1.652 53.714 52.037 0.041 0.000 0.620 1204 A CB -1.237 17.787 19.000 0.039 0.000 0.821 1204 A HN 0.675 nan 8.150 nan 0.000 0.443 1205 G N -0.237 108.568 108.800 0.008 0.000 2.422 1205 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 1205 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 1205 G C 1.552 176.546 174.900 0.157 0.000 1.140 1205 G CA 0.948 46.040 45.100 -0.013 0.000 0.775 1205 G HN 0.482 nan 8.290 nan 0.000 0.545 1206 L N 0.276 121.647 121.223 0.247 0.000 1.970 1206 L HA 0.031 4.371 4.340 -0.000 0.000 0.212 1206 L C 2.598 179.562 176.870 0.157 0.000 1.071 1206 L CA 1.572 56.586 54.840 0.289 0.000 0.751 1206 L CB -0.216 41.916 42.059 0.122 0.000 0.889 1206 L HN 0.231 nan 8.230 nan 0.000 0.432 1207 I N -0.568 120.056 120.570 0.091 0.000 2.454 1207 I HA -0.296 3.874 4.170 -0.000 0.000 0.254 1207 I C 2.243 178.406 176.117 0.077 0.000 1.156 1207 I CA 1.264 62.605 61.300 0.069 0.000 1.433 1207 I CB 0.028 38.060 38.000 0.053 0.000 1.082 1207 I HN 0.351 nan 8.210 nan 0.000 0.432 1208 I N -0.252 120.366 120.570 0.081 0.000 2.202 1208 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 1208 I C 2.426 178.582 176.117 0.065 0.000 1.091 1208 I CA 1.119 62.453 61.300 0.057 0.000 1.368 1208 I CB -0.332 37.683 38.000 0.025 0.000 1.058 1208 I HN 0.043 nan 8.210 nan 0.000 0.410 1209 V N 0.881 120.867 119.914 0.121 0.000 2.343 1209 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 1209 V C 2.414 178.574 176.094 0.109 0.000 1.051 1209 V CA 1.811 64.204 62.300 0.156 0.000 1.036 1209 V CB -0.689 31.331 31.823 0.328 0.000 0.654 1209 V HN 0.372 nan 8.190 nan 0.000 0.451 1210 K N -0.415 120.042 120.400 0.095 0.000 2.097 1210 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 1210 K C 2.124 178.745 176.600 0.035 0.000 1.049 1210 K CA 1.171 57.489 56.287 0.053 0.000 0.933 1210 K CB -0.135 32.388 32.500 0.039 0.000 0.717 1210 K HN 0.391 nan 8.250 nan 0.000 0.442 1211 E N 0.063 120.286 120.200 0.038 0.000 2.358 1211 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 1211 E C 1.499 178.096 176.600 -0.005 0.000 1.010 1211 E CA 0.433 56.847 56.400 0.023 0.000 0.856 1211 E CB 0.226 29.950 29.700 0.040 0.000 0.795 1211 E HN 0.262 nan 8.360 nan 0.000 0.504 1212 A N -0.146 122.676 122.820 0.003 0.000 2.218 1212 A HA 0.300 4.619 4.320 -0.000 0.000 0.209 1212 A C 1.682 179.265 177.584 -0.000 0.000 1.168 1212 A CA 1.047 53.076 52.037 -0.013 0.000 0.804 1212 A CB 0.048 19.051 19.000 0.006 0.000 0.834 1212 A HN 0.265 nan 8.150 nan 0.000 0.482 1213 G N -2.152 106.655 108.800 0.011 0.000 2.179 1213 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.220 1213 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.220 1213 G C 0.773 175.688 174.900 0.025 0.000 0.990 1213 G CA 0.199 45.306 45.100 0.012 0.000 0.646 1213 G HN 1.283 nan 8.290 nan 0.000 0.517 1214 G N -0.726 108.102 108.800 0.047 0.000 2.588 1214 G HA2 0.575 4.535 3.960 -0.000 0.000 0.278 1214 G HA3 0.575 4.535 3.960 -0.000 0.000 0.278 1214 G C -0.010 174.901 174.900 0.019 0.000 1.307 1214 G CA 0.113 45.252 45.100 0.065 0.000 1.016 1214 G HN 0.748 nan 8.290 nan 0.000 0.503 1215 M N 0.174 119.766 119.600 -0.012 0.000 2.259 1215 M HA 0.539 5.019 4.480 -0.000 0.000 0.304 1215 M C -1.533 174.675 176.300 -0.154 0.000 1.019 1215 M CA -0.622 54.582 55.300 -0.160 0.000 0.922 1215 M CB 2.067 34.441 32.600 -0.377 0.000 1.600 1215 M HN 0.205 nan 8.290 nan 0.000 0.433 1216 V N 3.670 123.502 119.914 -0.137 0.000 2.483 1216 V HA 0.741 4.861 4.120 -0.000 0.000 0.297 1216 V C -0.126 175.916 176.094 -0.086 0.000 1.027 1216 V CA -0.442 61.773 62.300 -0.143 0.000 0.855 1216 V CB 1.582 33.267 31.823 -0.230 0.000 0.995 1216 V HN 0.968 nan 8.190 nan 0.000 0.424 1217 T N 0.147 114.708 114.554 0.012 0.000 2.778 1217 T HA 0.644 4.994 4.350 -0.000 0.000 0.293 1217 T C -0.975 173.704 174.700 -0.034 0.000 1.144 1217 T CA -0.797 61.320 62.100 0.028 0.000 1.010 1217 T CB 2.162 71.128 68.868 0.163 0.000 1.325 1217 T HN 0.621 nan 8.240 nan 0.000 0.515 1218 D N -0.142 120.194 120.400 -0.106 0.000 2.451 1218 D HA 0.265 4.905 4.640 -0.000 0.000 0.259 1218 D C 0.719 177.076 176.300 0.095 0.000 1.201 1218 D CA -1.360 52.522 54.000 -0.197 0.000 1.028 1218 D CB -0.000 40.627 40.800 -0.288 0.000 1.095 1218 D HN 0.585 nan 8.370 nan 0.000 0.539 1219 F N -0.884 118.977 119.950 -0.149 0.000 2.722 1219 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 1219 F C 1.410 177.172 175.800 -0.064 0.000 1.175 1219 F CA -0.014 57.934 58.000 -0.087 0.000 1.462 1219 F CB 0.079 39.047 39.000 -0.054 0.000 1.111 1219 F HN 0.140 nan 8.300 nan 0.000 0.592 1220 S N -0.782 114.983 115.700 0.109 0.000 2.539 1220 S HA 0.238 4.708 4.470 -0.000 0.000 0.221 1220 S C 1.651 176.274 174.600 0.038 0.000 0.987 1220 S CA 0.509 58.739 58.200 0.050 0.000 0.929 1220 S CB 0.797 64.005 63.200 0.013 0.000 0.832 1220 S HN 0.567 nan 8.310 nan 0.000 0.492 1221 G N 2.404 111.240 108.800 0.060 0.000 2.205 1221 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 1221 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 1221 G C 0.118 175.052 174.900 0.057 0.000 0.980 1221 G CA 0.480 45.633 45.100 0.088 0.000 0.632 1221 G HN 0.539 nan 8.290 nan 0.000 0.533 1222 K N 1.275 121.685 120.400 0.016 0.000 2.298 1222 K HA 0.306 4.626 4.320 -0.000 0.000 0.280 1222 K C 0.370 176.954 176.600 -0.026 0.000 1.032 1222 K CA -0.541 55.740 56.287 -0.011 0.000 0.958 1222 K CB 0.352 32.834 32.500 -0.029 0.000 0.978 1222 K HN 0.121 nan 8.250 nan 0.000 0.472 1223 E N 1.779 121.963 120.200 -0.027 0.000 2.765 1223 E HA -0.122 4.227 4.350 -0.000 0.000 0.256 1223 E C -0.553 176.016 176.600 -0.051 0.000 0.935 1223 E CA 0.366 56.745 56.400 -0.036 0.000 0.954 1223 E CB 0.469 30.152 29.700 -0.029 0.000 0.908 1223 E HN 0.637 nan 8.360 nan 0.000 0.500 1224 A N 5.535 128.323 122.820 -0.053 0.000 2.491 1224 A HA 0.116 4.436 4.320 -0.000 0.000 0.261 1224 A C 0.537 178.117 177.584 -0.008 0.000 1.101 1224 A CA -0.318 51.688 52.037 -0.052 0.000 0.772 1224 A CB -0.043 18.996 19.000 0.064 0.000 1.043 1224 A HN 0.683 nan 8.150 nan 0.000 0.501 1225 N N 1.269 119.946 118.700 -0.038 0.000 2.701 1225 N HA 0.497 5.237 4.740 -0.000 0.000 0.290 1225 N C 0.503 175.936 175.510 -0.129 0.000 1.338 1225 N CA -0.198 52.818 53.050 -0.058 0.000 0.799 1225 N CB 1.515 39.998 38.487 -0.007 0.000 1.491 1225 N HN 0.367 nan 8.380 nan 0.000 0.540 1226 A N -0.562 122.069 122.820 -0.315 0.000 2.259 1226 A HA 0.062 4.382 4.320 -0.000 0.000 0.212 1226 A C 0.248 177.450 177.584 -0.637 0.000 1.178 1226 A CA 0.766 52.449 52.037 -0.591 0.000 0.734 1226 A CB -1.029 17.489 19.000 -0.804 0.000 0.774 1226 A HN 0.504 nan 8.150 nan 0.000 0.481 1227 F N -0.646 119.228 119.950 -0.127 0.000 2.682 1227 F HA 0.223 4.750 4.527 -0.000 0.000 0.308 1227 F C 0.831 176.538 175.800 -0.155 0.000 1.093 1227 F CA -0.363 57.570 58.000 -0.112 0.000 1.244 1227 F CB 0.173 39.118 39.000 -0.091 0.000 1.052 1227 F HN -0.070 nan 8.300 nan 0.000 0.573 1228 S N 0.493 116.138 115.700 -0.093 0.000 2.610 1228 S HA 0.318 4.788 4.470 -0.000 0.000 0.273 1228 S C 1.049 175.444 174.600 -0.342 0.000 1.274 1228 S CA -0.599 57.405 58.200 -0.326 0.000 1.023 1228 S CB 1.681 64.500 63.200 -0.635 0.000 0.962 1228 S HN 0.057 nan 8.310 nan 0.000 0.523 1229 K N 0.770 120.906 120.400 -0.439 0.000 2.474 1229 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 1229 K C -0.304 176.046 176.600 -0.417 0.000 1.248 1229 K CA 0.370 56.475 56.287 -0.304 0.000 0.946 1229 K CB -0.069 32.264 32.500 -0.277 0.000 1.102 1229 K HN 0.769 nan 8.250 nan 0.000 0.541 1230 N N -0.140 118.116 118.700 -0.741 0.000 2.361 1230 N HA 0.485 5.225 4.740 -0.000 0.000 0.302 1230 N C -0.893 174.092 175.510 -0.875 0.000 1.074 1230 N CA -0.493 52.001 53.050 -0.927 0.000 0.850 1230 N CB 0.836 38.227 38.487 -1.827 0.000 1.228 1230 N HN -0.252 nan 8.380 nan 0.000 0.491 1231 F N 0.091 119.904 119.950 -0.228 0.000 2.588 1231 F HA 0.599 5.126 4.527 -0.000 0.000 0.314 1231 F C -0.372 175.549 175.800 0.201 0.000 1.069 1231 F CA -0.915 57.071 58.000 -0.024 0.000 0.931 1231 F CB 1.940 40.936 39.000 -0.006 0.000 1.260 1231 F HN 0.290 nan 8.300 nan 0.000 0.465 1232 I N 3.038 123.761 120.570 0.256 0.000 2.497 1232 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 1232 I C -1.473 174.814 176.117 0.284 0.000 1.060 1232 I CA -0.442 61.032 61.300 0.291 0.000 1.071 1232 I CB 1.404 39.474 38.000 0.117 0.000 1.216 1232 I HN 0.325 nan 8.210 nan 0.000 0.442 1233 F N 4.623 124.812 119.950 0.399 0.000 2.436 1233 F HA 0.658 5.185 4.527 -0.000 0.000 0.340 1233 F C 0.621 176.678 175.800 0.428 0.000 1.113 1233 F CA -0.448 57.791 58.000 0.398 0.000 1.022 1233 F CB 1.937 41.176 39.000 0.400 0.000 1.128 1233 F HN 0.451 nan 8.300 nan 0.000 0.466 1234 S N 0.994 117.009 115.700 0.525 0.000 2.752 1234 S HA 0.334 4.803 4.470 -0.000 0.000 0.284 1234 S C -0.134 174.645 174.600 0.298 0.000 1.189 1234 S CA -0.843 57.638 58.200 0.468 0.000 0.835 1234 S CB 1.289 64.828 63.200 0.565 0.000 1.192 1234 S HN 0.540 nan 8.310 nan 0.000 0.506 1235 N N 0.137 118.989 118.700 0.253 0.000 2.383 1235 N HA 0.233 4.972 4.740 -0.000 0.000 0.192 1235 N C 1.412 176.990 175.510 0.114 0.000 1.141 1235 N CA 0.946 54.091 53.050 0.159 0.000 0.851 1235 N CB -0.346 38.225 38.487 0.141 0.000 0.976 1235 N HN 1.629 nan 8.380 nan 0.000 0.465 1236 G N 0.702 109.574 108.800 0.119 0.000 2.347 1236 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.247 1236 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.247 1236 G C 0.848 175.799 174.900 0.085 0.000 1.037 1236 G CA 0.591 45.720 45.100 0.048 0.000 0.622 1236 G HN 0.371 nan 8.290 nan 0.000 0.521 1237 L N 0.177 121.460 121.223 0.100 0.000 2.131 1237 L HA 0.158 4.498 4.340 -0.000 0.000 0.206 1237 L C 2.378 179.306 176.870 0.097 0.000 1.087 1237 L CA 1.722 56.613 54.840 0.086 0.000 0.767 1237 L CB -0.315 41.790 42.059 0.076 0.000 0.917 1237 L HN 0.498 nan 8.230 nan 0.000 0.441 1238 I N -5.206 115.442 120.570 0.129 0.000 3.974 1238 I HA 0.166 4.335 4.170 -0.000 0.000 0.334 1238 I C 1.788 177.948 176.117 0.071 0.000 1.437 1238 I CA 0.012 61.368 61.300 0.095 0.000 1.113 1238 I CB -1.037 37.029 38.000 0.110 0.000 1.063 1238 I HN -0.042 nan 8.210 nan 0.000 0.400 1239 H N 2.326 121.407 119.070 0.019 0.000 2.265 1239 H HA -0.190 4.366 4.556 -0.000 0.000 0.295 1239 H C 1.540 176.844 175.328 -0.040 0.000 1.084 1239 H CA 2.775 58.822 56.048 -0.002 0.000 1.261 1239 H CB 0.056 29.833 29.762 0.024 0.000 1.360 1239 H HN 0.343 nan 8.280 nan 0.000 0.487 1240 D N 0.175 120.615 120.400 0.066 0.000 2.133 1240 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 1240 D C 2.068 178.319 176.300 -0.082 0.000 1.001 1240 D CA 1.707 55.703 54.000 -0.007 0.000 0.844 1240 D CB -0.279 40.533 40.800 0.020 0.000 0.944 1240 D HN 0.530 nan 8.370 nan 0.000 0.447 1241 E N 0.513 120.663 120.200 -0.083 0.000 2.038 1241 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 1241 E C 2.422 178.901 176.600 -0.201 0.000 1.000 1241 E CA 0.539 56.869 56.400 -0.118 0.000 0.803 1241 E CB -0.399 29.244 29.700 -0.095 0.000 0.750 1241 E HN 0.097 nan 8.360 nan 0.000 0.448 1242 V N 0.410 120.145 119.914 -0.299 0.000 2.332 1242 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 1242 V C 2.258 178.158 176.094 -0.323 0.000 1.055 1242 V CA 1.527 63.571 62.300 -0.427 0.000 1.038 1242 V CB -0.568 30.879 31.823 -0.627 0.000 0.651 1242 V HN 0.135 nan 8.190 nan 0.000 0.450 1243 V N 0.076 119.798 119.914 -0.320 0.000 2.295 1243 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 1243 V C 2.466 178.459 176.094 -0.168 0.000 1.049 1243 V CA 2.426 64.574 62.300 -0.253 0.000 1.024 1243 V CB -0.749 30.956 31.823 -0.196 0.000 0.648 1243 V HN 0.546 nan 8.190 nan 0.000 0.447 1244 K N 0.637 120.956 120.400 -0.134 0.000 2.020 1244 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 1244 K C 1.828 178.365 176.600 -0.106 0.000 1.050 1244 K CA 2.151 58.380 56.287 -0.097 0.000 0.929 1244 K CB -0.774 31.676 32.500 -0.084 0.000 0.714 1244 K HN 0.299 nan 8.250 nan 0.000 0.443 1245 V N 0.161 119.994 119.914 -0.135 0.000 2.594 1245 V HA -0.170 3.949 4.120 -0.000 0.000 0.253 1245 V C 2.231 178.262 176.094 -0.106 0.000 1.069 1245 V CA 1.488 63.705 62.300 -0.139 0.000 1.082 1245 V CB -0.270 31.434 31.823 -0.198 0.000 0.680 1245 V HN 0.163 nan 8.190 nan 0.000 0.469 1246 V N 0.737 120.580 119.914 -0.118 0.000 2.548 1246 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 1246 V C 2.213 178.244 176.094 -0.105 0.000 1.055 1246 V CA 1.751 63.968 62.300 -0.138 0.000 1.065 1246 V CB -0.694 30.833 31.823 -0.493 0.000 0.681 1246 V HN 0.599 nan 8.190 nan 0.000 0.462 1247 N N 0.002 118.653 118.700 -0.082 0.000 2.409 1247 N HA -0.102 4.637 4.740 -0.000 0.000 0.179 1247 N C 1.726 177.232 175.510 -0.008 0.000 1.032 1247 N CA 0.791 53.835 53.050 -0.011 0.000 0.898 1247 N CB -0.031 38.453 38.487 -0.004 0.000 0.971 1247 N HN 0.597 nan 8.380 nan 0.000 0.441 1248 E N 0.184 120.362 120.200 -0.038 0.000 2.208 1248 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 1248 E C 1.586 178.161 176.600 -0.042 0.000 0.988 1248 E CA 0.426 56.800 56.400 -0.042 0.000 0.828 1248 E CB 0.348 30.008 29.700 -0.067 0.000 0.763 1248 E HN 0.081 nan 8.360 nan 0.000 0.478 1249 V N 0.250 120.139 119.914 -0.042 0.000 2.599 1249 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 1249 V C 2.110 178.199 176.094 -0.009 0.000 1.046 1249 V CA 0.776 63.038 62.300 -0.064 0.000 1.065 1249 V CB 0.274 32.008 31.823 -0.148 0.000 0.703 1249 V HN 0.104 nan 8.190 nan 0.000 0.464 1250 V N 0.257 120.204 119.914 0.055 0.000 2.515 1250 V HA -0.223 3.896 4.120 -0.000 0.000 0.250 1250 V C 2.329 178.469 176.094 0.076 0.000 1.058 1250 V CA 2.129 64.482 62.300 0.088 0.000 1.064 1250 V CB -0.420 31.507 31.823 0.174 0.000 0.675 1250 V HN 0.656 nan 8.190 nan 0.000 0.461 1251 E N 0.528 120.758 120.200 0.049 0.000 2.028 1251 E HA -0.250 4.100 4.350 -0.000 0.000 0.190 1251 E C 2.299 178.917 176.600 0.029 0.000 0.984 1251 E CA 1.187 57.611 56.400 0.041 0.000 0.800 1251 E CB -0.154 29.560 29.700 0.023 0.000 0.758 1251 E HN 0.675 nan 8.360 nan 0.000 0.448 1252 E N 0.809 121.015 120.200 0.009 0.000 2.219 1252 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 1252 E C 1.965 178.574 176.600 0.016 0.000 0.998 1252 E CA 1.501 57.902 56.400 0.002 0.000 0.818 1252 E CB -0.356 29.331 29.700 -0.022 0.000 0.741 1252 E HN 0.575 nan 8.360 nan 0.000 0.477 1253 I N -2.706 117.880 120.570 0.026 0.000 3.810 1253 I HA 0.325 4.495 4.170 -0.000 0.000 0.322 1253 I C 0.902 177.070 176.117 0.085 0.000 1.288 1253 I CA 0.174 61.505 61.300 0.051 0.000 1.143 1253 I CB -0.280 37.743 38.000 0.038 0.000 1.012 1253 I HN 0.104 nan 8.210 nan 0.000 0.423 1254 G N 0.000 108.843 108.800 0.072 0.000 5.446 1254 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1254 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1254 G CA 0.000 45.148 45.100 0.079 0.000 0.502 1254 G HN 0.000 nan 8.290 nan 0.000 0.925