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 2bgk_1_B DATA FIRST_RESID 1011 DATA SEQUENCE TNRLQDKVAI ITGGAGGIGE TTAKLFVRYG AKVVIADIAD DHGQKVCNNI DATA SEQUENCE GSPDVISFVH CDVTKDEDVR NLVDTTIAKH GKLDIMFGNV GVLSTTPYSI DATA SEQUENCE LEAGNEDFKR VMDINVYGAF LVAKHAARVM IPAKKGSIVF TASISSFTAG DATA SEQUENCE EGVSHVYTAT KHAVLGLTTS LCTELGEYGI RVNCVSPYIV ASPLLTDVFG DATA SEQUENCE VDSSRVEELA HQAANLKGTL LRAEDVADAV AYLAGDESKY VSGLNLVIDG DATA SEQUENCE GYTRTNPAFP TALKHGLA 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 1011 T HA 0.000 nan 4.350 nan 0.000 0.228 1011 T C 0.000 174.752 174.700 0.087 0.000 1.109 1011 T CA 0.000 62.225 62.100 0.209 0.000 1.349 1011 T CB 0.000 68.970 68.868 0.170 0.000 0.612 1012 N N 0.390 119.079 118.700 -0.018 0.000 1.997 1012 N HA 0.029 4.768 4.740 -0.001 0.000 0.225 1012 N C 1.130 176.581 175.510 -0.098 0.000 1.383 1012 N CA -0.390 52.639 53.050 -0.035 0.000 0.770 1012 N CB 0.218 38.687 38.487 -0.029 0.000 1.178 1012 N HN 0.102 nan 8.380 nan 0.000 0.515 1013 R N 0.675 121.052 120.500 -0.205 0.000 2.127 1013 R HA 0.081 4.421 4.340 -0.001 0.000 0.238 1013 R C 0.911 177.097 176.300 -0.189 0.000 1.134 1013 R CA 0.924 56.858 56.100 -0.277 0.000 0.975 1013 R CB -0.076 29.875 30.300 -0.583 0.000 0.865 1013 R HN 0.254 nan 8.270 nan 0.000 0.447 1014 L N 1.290 122.437 121.223 -0.127 0.000 3.202 1014 L HA 0.210 4.549 4.340 -0.001 0.000 0.278 1014 L C 0.061 176.879 176.870 -0.086 0.000 1.268 1014 L CA -0.556 54.208 54.840 -0.128 0.000 1.034 1014 L CB 0.451 42.404 42.059 -0.177 0.000 1.407 1014 L HN -0.067 nan 8.230 nan 0.000 0.581 1015 Q N 1.575 121.338 119.800 -0.062 0.000 2.262 1015 Q HA -0.100 4.239 4.340 -0.001 0.000 0.298 1015 Q C 0.317 176.287 176.000 -0.050 0.000 1.083 1015 Q CA 1.034 56.813 55.803 -0.041 0.000 0.962 1015 Q CB 0.028 28.745 28.738 -0.035 0.000 1.104 1015 Q HN 0.227 nan 8.270 nan 0.000 0.376 1016 D N 1.940 122.312 120.400 -0.046 0.000 3.059 1016 D HA -0.205 4.434 4.640 -0.001 0.000 0.220 1016 D C -0.869 175.387 176.300 -0.074 0.000 1.169 1016 D CA 1.043 55.011 54.000 -0.054 0.000 0.902 1016 D CB -0.593 40.186 40.800 -0.036 0.000 1.116 1016 D HN 0.600 nan 8.370 nan 0.000 0.417 1017 K N 0.029 120.373 120.400 -0.092 0.000 2.270 1017 K HA 0.441 4.760 4.320 -0.001 0.000 0.276 1017 K C 0.177 176.707 176.600 -0.117 0.000 1.023 1017 K CA -0.433 55.789 56.287 -0.108 0.000 0.955 1017 K CB 1.655 34.066 32.500 -0.148 0.000 0.975 1017 K HN -0.169 nan 8.250 nan 0.000 0.471 1018 V N 2.241 122.096 119.914 -0.099 0.000 2.398 1018 V HA 0.472 4.591 4.120 -0.001 0.000 0.286 1018 V C -0.344 175.735 176.094 -0.025 0.000 1.026 1018 V CA -0.727 61.513 62.300 -0.101 0.000 0.868 1018 V CB 1.238 33.016 31.823 -0.075 0.000 0.982 1018 V HN 0.883 nan 8.190 nan 0.000 0.443 1019 A N 6.119 128.958 122.820 0.031 0.000 2.355 1019 A HA 0.884 5.203 4.320 -0.001 0.000 0.317 1019 A C -0.842 176.833 177.584 0.152 0.000 1.094 1019 A CA -0.567 51.555 52.037 0.141 0.000 0.764 1019 A CB 0.997 20.201 19.000 0.339 0.000 1.230 1019 A HN 0.758 nan 8.150 nan 0.000 0.448 1020 I N 2.498 123.151 120.570 0.137 0.000 2.377 1020 I HA 0.397 4.566 4.170 -0.001 0.000 0.293 1020 I C -0.706 175.485 176.117 0.124 0.000 0.987 1020 I CA -0.296 61.064 61.300 0.100 0.000 1.185 1020 I CB 1.546 39.575 38.000 0.048 0.000 1.341 1020 I HN 0.490 nan 8.210 nan 0.000 0.455 1021 I N 5.547 126.166 120.570 0.080 0.000 2.410 1021 I HA 0.247 4.416 4.170 -0.001 0.000 0.286 1021 I C 0.428 176.508 176.117 -0.062 0.000 1.009 1021 I CA -0.424 60.893 61.300 0.028 0.000 1.111 1021 I CB 1.930 39.960 38.000 0.050 0.000 1.262 1021 I HN 0.589 nan 8.210 nan 0.000 0.443 1022 T N 1.686 116.151 114.554 -0.148 0.000 2.881 1022 T HA 0.752 5.101 4.350 -0.001 0.000 0.278 1022 T C 0.924 175.519 174.700 -0.175 0.000 0.982 1022 T CA 0.336 62.356 62.100 -0.133 0.000 0.989 1022 T CB 1.839 70.637 68.868 -0.116 0.000 1.058 1022 T HN 0.977 nan 8.240 nan 0.000 0.529 1023 G N 0.931 109.668 108.800 -0.104 0.000 3.487 1023 G HA2 0.064 4.023 3.960 -0.001 0.000 0.295 1023 G HA3 0.064 4.023 3.960 -0.001 0.000 0.295 1023 G C 1.390 176.263 174.900 -0.044 0.000 1.454 1023 G CA 1.325 46.373 45.100 -0.087 0.000 1.039 1023 G HN 2.415 nan 8.290 nan 0.000 0.624 1024 G N -0.075 108.685 108.800 -0.067 0.000 2.674 1024 G HA2 0.093 4.052 3.960 -0.001 0.000 0.236 1024 G HA3 0.093 4.052 3.960 -0.001 0.000 0.236 1024 G C 1.292 176.147 174.900 -0.076 0.000 1.178 1024 G CA 2.039 47.115 45.100 -0.040 0.000 0.721 1024 G HN 2.569 nan 8.290 nan 0.000 0.515 1025 A N 0.496 123.275 122.820 -0.068 0.000 3.079 1025 A HA 0.755 5.074 4.320 -0.001 0.000 0.315 1025 A C 1.158 178.760 177.584 0.030 0.000 1.334 1025 A CA 0.811 52.761 52.037 -0.144 0.000 1.048 1025 A CB -0.094 18.852 19.000 -0.089 0.000 1.156 1025 A HN 1.849 nan 8.150 nan 0.000 0.523 1026 G N -1.224 107.586 108.800 0.016 0.000 2.540 1026 G HA2 0.454 4.413 3.960 -0.001 0.000 0.163 1026 G HA3 0.454 4.413 3.960 -0.001 0.000 0.163 1026 G C 0.778 175.710 174.900 0.052 0.000 1.501 1026 G CA 1.019 46.156 45.100 0.063 0.000 0.715 1026 G HN 1.775 nan 8.290 nan 0.000 1.086 1027 G N 0.642 109.456 108.800 0.023 0.000 3.532 1027 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.196 1027 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.196 1027 G C 1.293 176.205 174.900 0.020 0.000 2.074 1027 G CA 0.227 45.342 45.100 0.024 0.000 1.323 1027 G HN 0.300 nan 8.290 nan 0.000 0.439 1028 I N 2.276 122.870 120.570 0.040 0.000 2.226 1028 I HA 0.008 4.177 4.170 -0.001 0.000 0.245 1028 I C 2.996 179.170 176.117 0.096 0.000 1.100 1028 I CA 1.841 63.189 61.300 0.081 0.000 1.374 1028 I CB -0.437 37.643 38.000 0.132 0.000 1.057 1028 I HN 0.402 nan 8.210 nan 0.000 0.413 1029 G N 0.097 108.922 108.800 0.042 0.000 2.418 1029 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 1029 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 1029 G C 1.544 176.431 174.900 -0.021 0.000 1.158 1029 G CA 0.811 45.916 45.100 0.008 0.000 0.771 1029 G HN 0.454 nan 8.290 nan 0.000 0.545 1030 E N -0.089 120.087 120.200 -0.040 0.000 2.051 1030 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 1030 E C 2.533 179.100 176.600 -0.056 0.000 0.991 1030 E CA 1.571 57.935 56.400 -0.061 0.000 0.799 1030 E CB -0.179 29.475 29.700 -0.078 0.000 0.748 1030 E HN 0.354 nan 8.360 nan 0.000 0.449 1031 T N 0.136 114.665 114.554 -0.041 0.000 2.746 1031 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 1031 T C 1.883 176.528 174.700 -0.092 0.000 1.039 1031 T CA 1.740 63.811 62.100 -0.049 0.000 1.142 1031 T CB -0.443 68.410 68.868 -0.023 0.000 0.866 1031 T HN 0.232 nan 8.240 nan 0.000 0.444 1032 T N 1.930 116.410 114.554 -0.123 0.000 2.821 1032 T HA 0.046 4.395 4.350 -0.001 0.000 0.267 1032 T C 2.405 176.848 174.700 -0.429 0.000 1.046 1032 T CA 0.990 62.901 62.100 -0.314 0.000 1.139 1032 T CB -0.457 68.192 68.868 -0.365 0.000 0.871 1032 T HN 0.422 nan 8.240 nan 0.000 0.454 1033 A N 1.871 124.548 122.820 -0.237 0.000 1.902 1033 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 1033 A C 2.276 179.831 177.584 -0.047 0.000 1.181 1033 A CA 1.429 53.388 52.037 -0.130 0.000 0.623 1033 A CB -0.401 18.568 19.000 -0.051 0.000 0.818 1033 A HN 0.427 nan 8.150 nan 0.000 0.443 1034 K N -0.991 119.371 120.400 -0.064 0.000 2.057 1034 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 1034 K C 1.927 178.485 176.600 -0.071 0.000 1.049 1034 K CA 1.403 57.661 56.287 -0.049 0.000 0.931 1034 K CB -0.344 32.123 32.500 -0.055 0.000 0.714 1034 K HN 0.389 nan 8.250 nan 0.000 0.440 1035 L N 0.391 121.547 121.223 -0.113 0.000 2.027 1035 L HA -0.117 4.222 4.340 -0.001 0.000 0.206 1035 L C 1.955 178.746 176.870 -0.132 0.000 1.074 1035 L CA 1.631 56.334 54.840 -0.229 0.000 0.745 1035 L CB -0.438 41.498 42.059 -0.205 0.000 0.898 1035 L HN 0.015 nan 8.230 nan 0.000 0.433 1036 F N -0.845 119.005 119.950 -0.166 0.000 2.126 1036 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 1036 F C 2.538 178.325 175.800 -0.021 0.000 1.096 1036 F CA 1.292 59.263 58.000 -0.049 0.000 1.255 1036 F CB -1.348 37.647 39.000 -0.008 0.000 0.997 1036 F HN -0.080 nan 8.300 nan 0.000 0.479 1037 V N -0.128 119.876 119.914 0.149 0.000 2.307 1037 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 1037 V C 2.505 178.633 176.094 0.058 0.000 1.045 1037 V CA 1.656 64.005 62.300 0.082 0.000 1.024 1037 V CB -0.558 31.296 31.823 0.052 0.000 0.651 1037 V HN 0.208 nan 8.190 nan 0.000 0.449 1038 R N -0.990 119.512 120.500 0.004 0.000 2.117 1038 R HA -0.181 4.158 4.340 -0.001 0.000 0.243 1038 R C 1.977 178.368 176.300 0.153 0.000 1.143 1038 R CA 1.629 57.732 56.100 0.004 0.000 0.968 1038 R CB -0.272 29.952 30.300 -0.127 0.000 0.863 1038 R HN 0.487 nan 8.270 nan 0.000 0.444 1039 Y N -0.647 119.677 120.300 0.039 0.000 2.471 1039 Y HA 0.193 4.743 4.550 -0.001 0.000 0.286 1039 Y C 1.550 177.434 175.900 -0.027 0.000 1.188 1039 Y CA 0.306 58.406 58.100 0.000 0.000 1.286 1039 Y CB 0.102 38.551 38.460 -0.018 0.000 1.072 1039 Y HN 0.311 nan 8.280 nan 0.000 0.517 1040 G N -0.689 108.188 108.800 0.129 0.000 2.157 1040 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.239 1040 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.239 1040 G C 0.423 175.331 174.900 0.014 0.000 0.982 1040 G CA -0.039 45.093 45.100 0.054 0.000 0.650 1040 G HN 0.615 nan 8.290 nan 0.000 0.527 1041 A N -0.243 122.586 122.820 0.016 0.000 2.286 1041 A HA 0.761 5.080 4.320 -0.001 0.000 0.286 1041 A C 0.372 177.944 177.584 -0.020 0.000 1.097 1041 A CA -0.054 51.965 52.037 -0.029 0.000 0.821 1041 A CB 0.594 19.560 19.000 -0.057 0.000 1.076 1041 A HN 0.350 nan 8.150 nan 0.000 0.490 1042 K N 0.298 120.638 120.400 -0.099 0.000 2.211 1042 K HA 0.502 4.821 4.320 -0.001 0.000 0.275 1042 K C -1.025 175.508 176.600 -0.112 0.000 1.024 1042 K CA -0.255 55.924 56.287 -0.179 0.000 0.887 1042 K CB 1.738 33.933 32.500 -0.508 0.000 1.084 1042 K HN 0.421 nan 8.250 nan 0.000 0.463 1043 V N 3.794 123.716 119.914 0.012 0.000 2.735 1043 V HA 0.475 4.594 4.120 -0.001 0.000 0.310 1043 V C -1.249 174.916 176.094 0.119 0.000 1.061 1043 V CA -0.723 61.635 62.300 0.096 0.000 0.913 1043 V CB 1.975 33.890 31.823 0.153 0.000 1.005 1043 V HN 0.448 nan 8.190 nan 0.000 0.428 1044 V N 8.082 128.069 119.914 0.120 0.000 2.334 1044 V HA 0.481 4.600 4.120 -0.001 0.000 0.281 1044 V C 0.168 176.304 176.094 0.071 0.000 1.016 1044 V CA -0.408 61.952 62.300 0.101 0.000 0.832 1044 V CB 1.331 33.207 31.823 0.088 0.000 0.999 1044 V HN 0.733 nan 8.190 nan 0.000 0.439 1045 I N 4.249 124.874 120.570 0.092 0.000 2.428 1045 I HA 0.636 4.805 4.170 -0.001 0.000 0.289 1045 I C 0.515 176.665 176.117 0.055 0.000 1.019 1045 I CA 0.029 61.398 61.300 0.115 0.000 1.351 1045 I CB 1.520 39.643 38.000 0.205 0.000 1.412 1045 I HN 0.706 nan 8.210 nan 0.000 0.513 1046 A N 6.689 129.518 122.820 0.014 0.000 2.386 1046 A HA 0.806 5.125 4.320 -0.001 0.000 0.311 1046 A C -1.190 176.418 177.584 0.040 0.000 1.068 1046 A CA -0.457 51.522 52.037 -0.097 0.000 0.743 1046 A CB 1.391 20.306 19.000 -0.142 0.000 1.258 1046 A HN 0.816 nan 8.150 nan 0.000 0.429 1047 D N 0.671 121.114 120.400 0.072 0.000 2.798 1047 D HA 0.119 4.758 4.640 -0.001 0.000 0.265 1047 D C 0.317 176.676 176.300 0.097 0.000 1.223 1047 D CA -0.273 53.785 54.000 0.096 0.000 0.743 1047 D CB 0.283 41.182 40.800 0.166 0.000 1.276 1047 D HN 0.415 nan 8.370 nan 0.000 0.421 1048 I N -0.963 119.622 120.570 0.024 0.000 2.286 1048 I HA -0.005 4.164 4.170 -0.001 0.000 0.245 1048 I C 2.533 178.825 176.117 0.292 0.000 1.104 1048 I CA 1.148 62.492 61.300 0.075 0.000 1.397 1048 I CB -0.643 37.397 38.000 0.066 0.000 1.072 1048 I HN 0.437 nan 8.210 nan 0.000 0.417 1049 A N 0.695 123.630 122.820 0.191 0.000 2.139 1049 A HA -0.255 4.064 4.320 -0.001 0.000 0.221 1049 A C 0.841 178.510 177.584 0.142 0.000 1.159 1049 A CA 1.733 53.859 52.037 0.149 0.000 0.662 1049 A CB -1.097 17.965 19.000 0.103 0.000 0.796 1049 A HN 0.679 nan 8.150 nan 0.000 0.463 1050 D N 0.066 120.610 120.400 0.240 0.000 2.689 1050 D HA -0.132 4.507 4.640 -0.001 0.000 0.237 1050 D C -0.146 175.961 176.300 -0.322 0.000 1.148 1050 D CA 1.281 55.331 54.000 0.083 0.000 0.656 1050 D CB -1.242 39.680 40.800 0.204 0.000 1.050 1050 D HN 0.665 nan 8.370 nan 0.000 0.426 1051 D N -2.141 118.066 120.400 -0.323 0.000 4.959 1051 D HA -0.236 4.404 4.640 -0.001 0.000 0.313 1051 D C 1.042 177.321 176.300 -0.036 0.000 2.491 1051 D CA 0.902 54.742 54.000 -0.265 0.000 1.123 1051 D CB -0.250 40.256 40.800 -0.491 0.000 1.160 1051 D HN 0.299 nan 8.370 nan 0.000 1.324 1052 H N -0.520 118.473 119.070 -0.128 0.000 2.357 1052 H HA 0.106 4.660 4.556 -0.002 0.000 0.301 1052 H C 1.838 177.115 175.328 -0.084 0.000 1.082 1052 H CA 2.177 58.175 56.048 -0.085 0.000 1.342 1052 H CB -0.109 29.612 29.762 -0.069 0.000 1.389 1052 H HN 0.516 nan 8.280 nan 0.000 0.511 1053 G N -2.418 106.389 108.800 0.011 0.000 3.791 1053 G HA2 0.116 4.075 3.960 -0.001 0.000 0.176 1053 G HA3 0.116 4.075 3.960 -0.001 0.000 0.176 1053 G C 1.030 175.885 174.900 -0.075 0.000 1.298 1053 G CA 0.753 45.836 45.100 -0.027 0.000 0.928 1053 G HN 0.290 nan 8.290 nan 0.000 0.546 1054 Q N -0.983 118.768 119.800 -0.081 0.000 2.219 1054 Q HA 0.216 4.555 4.340 -0.001 0.000 0.169 1054 Q C 1.145 177.098 176.000 -0.078 0.000 0.701 1054 Q CA 0.479 56.230 55.803 -0.088 0.000 0.871 1054 Q CB -0.297 28.413 28.738 -0.046 0.000 1.215 1054 Q HN 0.208 nan 8.270 nan 0.000 0.373 1055 K N 0.636 121.005 120.400 -0.052 0.000 2.616 1055 K HA 0.045 4.364 4.320 -0.001 0.000 0.192 1055 K C 0.889 177.453 176.600 -0.060 0.000 1.031 1055 K CA 0.700 56.962 56.287 -0.041 0.000 1.004 1055 K CB 0.322 32.810 32.500 -0.020 0.000 0.810 1055 K HN 0.073 nan 8.250 nan 0.000 0.497 1056 V N -0.307 119.541 119.914 -0.110 0.000 2.790 1056 V HA -0.189 3.930 4.120 -0.001 0.000 0.204 1056 V C 2.120 178.143 176.094 -0.119 0.000 1.189 1056 V CA 0.712 62.919 62.300 -0.156 0.000 1.268 1056 V CB -0.435 31.201 31.823 -0.312 0.000 0.913 1056 V HN 0.447 nan 8.190 nan 0.000 0.502 1057 C N 0.983 120.198 119.300 -0.143 0.000 2.385 1057 C HA -0.225 4.234 4.460 -0.001 0.000 0.275 1057 C C 2.672 177.661 174.990 -0.002 0.000 1.207 1057 C CA 2.245 61.234 59.018 -0.048 0.000 1.760 1057 C CB -1.631 26.100 27.740 -0.015 0.000 2.051 1057 C HN 0.769 nan 8.230 nan 0.000 0.467 1058 N N 0.143 118.833 118.700 -0.018 0.000 2.354 1058 N HA -0.011 4.728 4.740 -0.001 0.000 0.179 1058 N C 0.036 175.548 175.510 0.004 0.000 1.021 1058 N CA 0.859 53.916 53.050 0.011 0.000 0.887 1058 N CB -0.222 38.270 38.487 0.007 0.000 0.974 1058 N HN 0.696 nan 8.380 nan 0.000 0.437 1059 N N 0.248 118.939 118.700 -0.014 0.000 2.660 1059 N HA 0.179 4.918 4.740 -0.001 0.000 0.316 1059 N C -0.132 175.368 175.510 -0.016 0.000 1.774 1059 N CA -0.306 52.738 53.050 -0.010 0.000 0.946 1059 N CB 1.024 39.504 38.487 -0.012 0.000 1.322 1059 N HN 0.064 nan 8.380 nan 0.000 0.492 1060 I N -0.429 120.134 120.570 -0.012 0.000 2.947 1060 I HA 0.318 4.487 4.170 -0.001 0.000 0.263 1060 I C 1.419 177.535 176.117 -0.001 0.000 1.130 1060 I CA 0.707 61.999 61.300 -0.014 0.000 1.448 1060 I CB -0.259 37.730 38.000 -0.017 0.000 1.222 1060 I HN 0.219 nan 8.210 nan 0.000 0.453 1061 G N -0.742 108.065 108.800 0.012 0.000 3.105 1061 G HA2 0.547 4.506 3.960 -0.001 0.000 0.277 1061 G HA3 0.547 4.506 3.960 -0.001 0.000 0.277 1061 G C -0.974 173.940 174.900 0.024 0.000 1.375 1061 G CA -0.069 45.043 45.100 0.020 0.000 0.962 1061 G HN 0.181 nan 8.290 nan 0.000 0.541 1062 S N -0.366 115.350 115.700 0.028 0.000 2.632 1062 S HA 0.411 4.880 4.470 -0.001 0.000 0.271 1062 S C -2.002 172.622 174.600 0.040 0.000 1.260 1062 S CA -1.047 57.171 58.200 0.029 0.000 1.010 1062 S CB 1.997 65.213 63.200 0.026 0.000 0.965 1062 S HN 0.228 nan 8.310 nan 0.000 0.534 1063 P HA -0.123 nan 4.420 nan 0.000 0.223 1063 P C 0.912 178.247 177.300 0.059 0.000 1.144 1063 P CA 1.100 64.230 63.100 0.050 0.000 0.783 1063 P CB -0.099 31.626 31.700 0.041 0.000 0.771 1064 D N -0.765 119.668 120.400 0.055 0.000 2.317 1064 D HA -0.078 4.561 4.640 -0.001 0.000 0.211 1064 D C 1.392 177.743 176.300 0.085 0.000 0.966 1064 D CA 1.119 55.158 54.000 0.065 0.000 0.876 1064 D CB -0.439 40.390 40.800 0.049 0.000 0.927 1064 D HN 0.211 nan 8.370 nan 0.000 0.519 1065 V N -1.914 118.044 119.914 0.073 0.000 3.572 1065 V HA 0.422 4.541 4.120 -0.001 0.000 0.260 1065 V C 0.969 177.111 176.094 0.079 0.000 1.324 1065 V CA -0.509 61.830 62.300 0.065 0.000 1.068 1065 V CB 0.160 32.009 31.823 0.044 0.000 0.837 1065 V HN 0.102 nan 8.190 nan 0.000 0.450 1066 I N 1.694 122.317 120.570 0.089 0.000 2.647 1066 I HA 0.745 4.915 4.170 -0.001 0.000 0.295 1066 I C -0.659 175.526 176.117 0.113 0.000 1.078 1066 I CA -0.195 61.164 61.300 0.099 0.000 1.048 1066 I CB 2.252 40.298 38.000 0.076 0.000 1.239 1066 I HN 0.352 nan 8.210 nan 0.000 0.421 1067 S N 5.716 121.495 115.700 0.131 0.000 2.595 1067 S HA 0.610 5.080 4.470 -0.001 0.000 0.281 1067 S C -1.108 173.590 174.600 0.163 0.000 1.117 1067 S CA -0.689 57.588 58.200 0.129 0.000 0.873 1067 S CB 1.822 65.077 63.200 0.093 0.000 1.108 1067 S HN 0.561 nan 8.310 nan 0.000 0.477 1068 F N 1.521 121.485 119.950 0.023 0.000 2.469 1068 F HA 0.783 5.309 4.527 -0.002 0.000 0.332 1068 F C -1.308 174.505 175.800 0.022 0.000 1.103 1068 F CA -0.646 57.364 58.000 0.017 0.000 0.979 1068 F CB 1.596 40.603 39.000 0.011 0.000 1.137 1068 F HN 0.546 nan 8.300 nan 0.000 0.463 1069 V N 4.847 124.066 119.914 -1.158 0.000 2.577 1069 V HA 0.179 4.298 4.120 -0.001 0.000 0.303 1069 V C -0.910 174.500 176.094 -1.141 0.000 1.042 1069 V CA -0.846 60.938 62.300 -0.860 0.000 0.872 1069 V CB 1.469 33.059 31.823 -0.388 0.000 0.998 1069 V HN 0.823 nan 8.190 nan 0.000 0.423 1070 H N 3.834 122.460 119.070 -0.739 0.000 2.803 1070 H HA 0.504 5.060 4.556 -0.000 0.000 0.330 1070 H C -0.461 174.747 175.328 -0.201 0.000 1.057 1070 H CA 0.321 56.181 56.048 -0.312 0.000 1.458 1070 H CB 0.748 30.473 29.762 -0.062 0.000 1.470 1070 H HN 0.800 nan 8.280 nan 0.000 0.560 1071 C N 6.240 125.139 119.300 -0.668 0.000 2.832 1071 C HA 0.223 4.682 4.460 -0.001 0.000 0.383 1071 C C -1.359 173.394 174.990 -0.396 0.000 1.046 1071 C CA -0.870 57.863 59.018 -0.476 0.000 1.242 1071 C CB 0.448 28.023 27.740 -0.275 0.000 1.693 1071 C HN 0.987 nan 8.230 nan 0.000 0.497 1072 D N 3.321 123.534 120.400 -0.311 0.000 2.359 1072 D HA 0.268 4.907 4.640 -0.001 0.000 0.230 1072 D C 1.261 177.514 176.300 -0.078 0.000 1.118 1072 D CA -0.220 53.697 54.000 -0.138 0.000 0.844 1072 D CB 1.722 42.489 40.800 -0.054 0.000 1.059 1072 D HN 0.662 nan 8.370 nan 0.000 0.493 1073 V N 2.033 121.913 119.914 -0.055 0.000 3.078 1073 V HA -0.098 4.021 4.120 -0.001 0.000 0.265 1073 V C 1.643 177.737 176.094 -0.000 0.000 1.122 1073 V CA 1.824 64.098 62.300 -0.043 0.000 1.141 1073 V CB -1.458 30.343 31.823 -0.037 0.000 0.735 1073 V HN 0.675 nan 8.190 nan 0.000 0.498 1074 T N -3.001 111.597 114.554 0.073 0.000 3.129 1074 T HA 0.185 4.534 4.350 -0.001 0.000 0.251 1074 T C 0.629 175.480 174.700 0.252 0.000 1.117 1074 T CA 0.048 62.280 62.100 0.220 0.000 1.034 1074 T CB -0.325 68.673 68.868 0.216 0.000 0.968 1074 T HN 0.560 nan 8.240 nan 0.000 0.526 1075 K N 1.605 122.075 120.400 0.117 0.000 2.367 1075 K HA 0.266 4.585 4.320 -0.001 0.000 0.263 1075 K C 0.159 176.790 176.600 0.052 0.000 1.000 1075 K CA -0.322 56.026 56.287 0.101 0.000 0.891 1075 K CB 1.599 34.130 32.500 0.053 0.000 1.117 1075 K HN 0.037 nan 8.250 nan 0.000 0.443 1076 D N 2.955 123.419 120.400 0.106 0.000 2.133 1076 D HA -0.249 4.390 4.640 -0.001 0.000 0.195 1076 D C 1.696 177.978 176.300 -0.030 0.000 0.997 1076 D CA 1.818 55.865 54.000 0.079 0.000 0.840 1076 D CB 0.534 41.440 40.800 0.178 0.000 0.947 1076 D HN 0.633 nan 8.370 nan 0.000 0.452 1077 E N 0.359 120.556 120.200 -0.005 0.000 2.110 1077 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 1077 E C 1.396 177.943 176.600 -0.089 0.000 0.988 1077 E CA 1.414 57.791 56.400 -0.038 0.000 0.804 1077 E CB -0.511 29.189 29.700 0.001 0.000 0.745 1077 E HN 0.376 nan 8.360 nan 0.000 0.458 1078 D N 0.999 121.351 120.400 -0.080 0.000 2.117 1078 D HA -0.073 4.566 4.640 -0.001 0.000 0.198 1078 D C 2.221 178.416 176.300 -0.175 0.000 0.982 1078 D CA 1.200 55.135 54.000 -0.108 0.000 0.828 1078 D CB -0.078 40.660 40.800 -0.103 0.000 0.967 1078 D HN 0.101 nan 8.370 nan 0.000 0.464 1079 V N 0.497 120.279 119.914 -0.221 0.000 2.453 1079 V HA -0.153 3.966 4.120 -0.001 0.000 0.247 1079 V C 2.441 178.233 176.094 -0.503 0.000 1.048 1079 V CA 1.299 63.420 62.300 -0.298 0.000 1.049 1079 V CB -0.409 31.268 31.823 -0.243 0.000 0.672 1079 V HN 0.102 nan 8.190 nan 0.000 0.457 1080 R N 0.890 120.962 120.500 -0.714 0.000 2.083 1080 R HA -0.255 4.084 4.340 -0.001 0.000 0.237 1080 R C 2.217 178.362 176.300 -0.258 0.000 1.137 1080 R CA 2.394 58.127 56.100 -0.611 0.000 0.951 1080 R CB -0.419 29.676 30.300 -0.342 0.000 0.851 1080 R HN 0.611 nan 8.270 nan 0.000 0.434 1081 N N 0.059 118.645 118.700 -0.189 0.000 2.166 1081 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 1081 N C 1.704 177.142 175.510 -0.120 0.000 1.019 1081 N CA 1.142 54.120 53.050 -0.120 0.000 0.856 1081 N CB -0.177 38.255 38.487 -0.091 0.000 0.993 1081 N HN 0.239 nan 8.380 nan 0.000 0.426 1082 L N 0.021 121.157 121.223 -0.147 0.000 2.012 1082 L HA -0.063 4.276 4.340 -0.001 0.000 0.210 1082 L C 1.963 178.780 176.870 -0.089 0.000 1.073 1082 L CA 1.505 56.269 54.840 -0.126 0.000 0.748 1082 L CB -0.766 41.209 42.059 -0.140 0.000 0.891 1082 L HN 0.086 nan 8.230 nan 0.000 0.431 1083 V N -0.152 119.706 119.914 -0.093 0.000 2.323 1083 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 1083 V C 2.262 178.336 176.094 -0.034 0.000 1.041 1083 V CA 1.892 64.165 62.300 -0.044 0.000 1.025 1083 V CB -0.781 31.030 31.823 -0.019 0.000 0.656 1083 V HN 0.434 nan 8.190 nan 0.000 0.451 1084 D N -0.281 120.091 120.400 -0.048 0.000 2.144 1084 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 1084 D C 2.255 178.530 176.300 -0.041 0.000 0.984 1084 D CA 1.622 55.601 54.000 -0.036 0.000 0.834 1084 D CB -0.352 40.426 40.800 -0.038 0.000 0.955 1084 D HN 0.342 nan 8.370 nan 0.000 0.465 1085 T N 0.176 114.697 114.554 -0.055 0.000 2.720 1085 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 1085 T C 1.944 176.606 174.700 -0.063 0.000 1.037 1085 T CA 1.627 63.690 62.100 -0.062 0.000 1.144 1085 T CB -0.272 68.553 68.868 -0.072 0.000 0.864 1085 T HN 0.162 nan 8.240 nan 0.000 0.444 1086 T N 2.092 116.624 114.554 -0.036 0.000 2.777 1086 T HA 0.027 4.376 4.350 -0.001 0.000 0.266 1086 T C 1.875 176.584 174.700 0.015 0.000 1.040 1086 T CA 0.623 62.728 62.100 0.008 0.000 1.141 1086 T CB -0.152 68.746 68.868 0.051 0.000 0.868 1086 T HN 0.210 nan 8.240 nan 0.000 0.444 1087 I N 1.702 122.274 120.570 0.003 0.000 2.315 1087 I HA -0.031 4.139 4.170 -0.001 0.000 0.248 1087 I C 2.869 178.977 176.117 -0.014 0.000 1.117 1087 I CA 0.768 62.072 61.300 0.008 0.000 1.404 1087 I CB -1.609 36.392 38.000 0.001 0.000 1.071 1087 I HN 0.167 nan 8.210 nan 0.000 0.419 1088 A N 1.073 123.870 122.820 -0.038 0.000 1.902 1088 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 1088 A C 2.388 179.922 177.584 -0.085 0.000 1.181 1088 A CA 1.592 53.598 52.037 -0.051 0.000 0.623 1088 A CB -0.434 18.534 19.000 -0.053 0.000 0.818 1088 A HN 0.346 nan 8.150 nan 0.000 0.443 1089 K N -1.639 118.667 120.400 -0.157 0.000 2.031 1089 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 1089 K C 1.478 177.871 176.600 -0.346 0.000 1.049 1089 K CA 1.452 57.546 56.287 -0.322 0.000 0.939 1089 K CB -0.133 32.017 32.500 -0.583 0.000 0.717 1089 K HN 0.590 nan 8.250 nan 0.000 0.438 1090 H N -2.114 116.955 119.070 -0.002 0.000 2.986 1090 H HA 0.202 4.757 4.556 -0.002 0.000 0.267 1090 H C 1.192 176.518 175.328 -0.004 0.000 1.072 1090 H CA 0.732 56.780 56.048 -0.000 0.000 1.202 1090 H CB 1.538 31.302 29.762 0.003 0.000 1.535 1090 H HN 0.456 nan 8.280 nan 0.000 0.522 1091 G N 1.839 110.683 108.800 0.075 0.000 2.234 1091 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 1091 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 1091 G C 0.403 175.325 174.900 0.037 0.000 0.987 1091 G CA 0.834 45.959 45.100 0.042 0.000 0.625 1091 G HN 0.581 nan 8.290 nan 0.000 0.532 1092 K N -1.881 118.550 120.400 0.053 0.000 2.615 1092 K HA 0.765 5.084 4.320 -0.001 0.000 0.291 1092 K C -1.904 174.717 176.600 0.034 0.000 1.017 1092 K CA -1.281 55.024 56.287 0.029 0.000 0.882 1092 K CB 1.447 33.955 32.500 0.014 0.000 1.522 1092 K HN 0.704 nan 8.250 nan 0.000 0.412 1093 L N 1.845 123.076 121.223 0.014 0.000 2.406 1093 L HA 0.402 4.741 4.340 -0.001 0.000 0.270 1093 L C -0.494 176.371 176.870 -0.008 0.000 0.982 1093 L CA 0.031 54.878 54.840 0.011 0.000 0.843 1093 L CB 1.599 43.665 42.059 0.012 0.000 1.225 1093 L HN 0.821 nan 8.230 nan 0.000 0.412 1094 D N 4.561 124.949 120.400 -0.019 0.000 2.262 1094 D HA 0.224 4.863 4.640 -0.001 0.000 0.212 1094 D C 0.103 176.380 176.300 -0.039 0.000 0.964 1094 D CA 1.202 55.179 54.000 -0.038 0.000 0.875 1094 D CB 1.026 41.788 40.800 -0.063 0.000 0.996 1094 D HN 0.352 nan 8.370 nan 0.000 0.497 1095 I N 0.886 121.447 120.570 -0.015 0.000 2.533 1095 I HA 0.245 4.414 4.170 -0.001 0.000 0.290 1095 I C -0.962 175.196 176.117 0.069 0.000 1.056 1095 I CA -0.822 60.488 61.300 0.016 0.000 1.057 1095 I CB 2.489 40.504 38.000 0.024 0.000 1.240 1095 I HN -0.230 nan 8.210 nan 0.000 0.423 1096 M N 7.615 127.245 119.600 0.050 0.000 2.134 1096 M HA 0.466 4.945 4.480 -0.001 0.000 0.310 1096 M C -1.947 174.425 176.300 0.120 0.000 0.966 1096 M CA -0.499 54.834 55.300 0.056 0.000 0.922 1096 M CB 1.130 33.714 32.600 -0.026 0.000 1.537 1096 M HN 0.382 nan 8.290 nan 0.000 0.424 1097 F N 4.730 124.675 119.950 -0.008 0.000 2.308 1097 F HA 0.738 5.264 4.527 -0.001 0.000 0.370 1097 F C 0.248 176.041 175.800 -0.011 0.000 1.100 1097 F CA -1.539 56.450 58.000 -0.019 0.000 1.108 1097 F CB 0.692 39.693 39.000 0.001 0.000 1.293 1097 F HN 0.706 nan 8.300 nan 0.000 0.478 1098 G N 4.166 112.952 108.800 -0.022 0.000 2.519 1098 G HA2 0.079 4.038 3.960 -0.001 0.000 0.306 1098 G HA3 0.079 4.038 3.960 -0.001 0.000 0.306 1098 G C 0.071 174.835 174.900 -0.227 0.000 0.965 1098 G CA -0.422 44.653 45.100 -0.043 0.000 1.291 1098 G HN 0.685 nan 8.290 nan 0.000 0.450 1099 N N 2.228 120.620 118.700 -0.512 0.000 2.467 1099 N HA 0.152 4.891 4.740 -0.001 0.000 0.278 1099 N C -0.563 174.818 175.510 -0.215 0.000 1.306 1099 N CA -0.228 52.504 53.050 -0.530 0.000 0.905 1099 N CB 0.817 38.643 38.487 -1.101 0.000 1.236 1099 N HN 0.129 nan 8.380 nan 0.000 0.509 1100 V N 0.066 119.919 119.914 -0.101 0.000 2.370 1100 V HA 0.842 4.961 4.120 -0.001 0.000 0.283 1100 V C 0.426 176.521 176.094 0.001 0.000 1.023 1100 V CA -0.605 61.670 62.300 -0.042 0.000 0.857 1100 V CB 1.291 33.096 31.823 -0.030 0.000 0.985 1100 V HN 0.326 nan 8.190 nan 0.000 0.443 1101 G N 3.375 112.193 108.800 0.031 0.000 2.739 1101 G HA2 0.572 4.532 3.960 -0.001 0.000 0.292 1101 G HA3 0.572 4.532 3.960 -0.001 0.000 0.292 1101 G C -1.845 173.121 174.900 0.111 0.000 1.444 1101 G CA -0.369 44.783 45.100 0.086 0.000 1.144 1101 G HN 0.551 nan 8.290 nan 0.000 0.550 1102 V N 2.879 122.867 119.914 0.124 0.000 2.919 1102 V HA 0.707 4.826 4.120 -0.001 0.000 0.316 1102 V C -0.059 176.107 176.094 0.120 0.000 1.077 1102 V CA -0.820 61.532 62.300 0.086 0.000 0.977 1102 V CB 1.925 33.780 31.823 0.054 0.000 1.039 1102 V HN 0.664 nan 8.190 nan 0.000 0.441 1103 L N 2.467 123.694 121.223 0.006 0.000 2.387 1103 L HA 0.515 4.855 4.340 -0.001 0.000 0.266 1103 L C 0.603 177.464 176.870 -0.016 0.000 1.059 1103 L CA -0.255 54.538 54.840 -0.078 0.000 0.801 1103 L CB 1.560 43.505 42.059 -0.191 0.000 1.223 1103 L HN 0.657 nan 8.230 nan 0.000 0.456 1104 S N -0.544 115.146 115.700 -0.017 0.000 2.572 1104 S HA 0.040 4.509 4.470 -0.001 0.000 0.279 1104 S C 0.738 175.338 174.600 -0.001 0.000 1.341 1104 S CA -0.254 57.952 58.200 0.010 0.000 1.043 1104 S CB 0.784 64.002 63.200 0.030 0.000 0.887 1104 S HN 0.664 nan 8.310 nan 0.000 0.516 1105 T N 3.333 117.897 114.554 0.016 0.000 3.069 1105 T HA 0.240 4.589 4.350 -0.001 0.000 0.252 1105 T C 0.372 175.086 174.700 0.023 0.000 1.053 1105 T CA 0.220 62.328 62.100 0.014 0.000 0.964 1105 T CB 0.112 68.991 68.868 0.018 0.000 1.005 1105 T HN 0.597 nan 8.240 nan 0.000 0.532 1106 T N 2.156 116.731 114.554 0.035 0.000 2.926 1106 T HA 0.543 4.892 4.350 -0.001 0.000 0.289 1106 T C -2.666 172.065 174.700 0.051 0.000 1.054 1106 T CA -1.599 60.528 62.100 0.044 0.000 1.015 1106 T CB 1.502 70.404 68.868 0.056 0.000 1.167 1106 T HN -0.108 nan 8.240 nan 0.000 0.526 1107 P HA 0.153 nan 4.420 nan 0.000 0.268 1107 P C -1.425 175.930 177.300 0.092 0.000 1.205 1107 P CA -0.196 62.947 63.100 0.071 0.000 0.771 1107 P CB 0.128 31.862 31.700 0.056 0.000 0.858 1108 Y N 2.604 122.893 120.300 -0.018 0.000 2.377 1108 Y HA 0.382 4.931 4.550 -0.002 0.000 0.330 1108 Y C 0.330 176.235 175.900 0.008 0.000 1.108 1108 Y CA 0.839 58.908 58.100 -0.051 0.000 1.308 1108 Y CB 0.443 38.851 38.460 -0.087 0.000 1.216 1108 Y HN 0.500 nan 8.280 nan 0.000 0.518 1109 S N 5.685 121.132 115.700 -0.422 0.000 3.191 1109 S HA -0.114 4.355 4.470 -0.001 0.000 0.218 1109 S C -0.039 174.513 174.600 -0.081 0.000 0.430 1109 S CA -0.404 57.647 58.200 -0.248 0.000 0.685 1109 S CB -0.896 62.274 63.200 -0.049 0.000 0.700 1109 S HN 0.932 nan 8.310 nan 0.000 0.714 1110 I N 5.902 126.447 120.570 -0.041 0.000 2.399 1110 I HA -0.076 4.093 4.170 -0.001 0.000 0.254 1110 I C 1.871 177.965 176.117 -0.038 0.000 1.146 1110 I CA 1.677 62.952 61.300 -0.042 0.000 1.412 1110 I CB -0.214 37.679 38.000 -0.178 0.000 1.076 1110 I HN 0.785 nan 8.210 nan 0.000 0.432 1111 L N -0.585 120.617 121.223 -0.036 0.000 2.201 1111 L HA -0.128 4.211 4.340 -0.001 0.000 0.212 1111 L C 1.916 178.781 176.870 -0.008 0.000 1.105 1111 L CA 1.213 56.039 54.840 -0.023 0.000 0.775 1111 L CB -0.375 41.674 42.059 -0.018 0.000 0.913 1111 L HN 0.299 nan 8.230 nan 0.000 0.440 1112 E N -0.554 119.648 120.200 0.002 0.000 2.514 1112 E HA 0.204 4.553 4.350 -0.001 0.000 0.215 1112 E C 0.646 177.264 176.600 0.031 0.000 0.946 1112 E CA -0.138 56.271 56.400 0.016 0.000 1.038 1112 E CB 0.581 30.294 29.700 0.021 0.000 1.069 1112 E HN 0.293 nan 8.360 nan 0.000 0.503 1113 A N 1.815 124.662 122.820 0.044 0.000 2.546 1113 A HA 0.340 4.659 4.320 -0.001 0.000 0.243 1113 A C 0.711 178.344 177.584 0.081 0.000 1.063 1113 A CA 0.537 52.624 52.037 0.082 0.000 0.757 1113 A CB 0.123 19.205 19.000 0.138 0.000 0.991 1113 A HN 0.177 nan 8.150 nan 0.000 0.503 1114 G N 1.806 110.662 108.800 0.094 0.000 2.403 1114 G HA2 0.280 4.239 3.960 -0.001 0.000 0.259 1114 G HA3 0.280 4.239 3.960 -0.001 0.000 0.259 1114 G C 0.528 175.500 174.900 0.120 0.000 1.244 1114 G CA -0.270 44.880 45.100 0.084 0.000 0.849 1114 G HN 0.897 nan 8.290 nan 0.000 0.532 1115 N N 0.635 119.380 118.700 0.074 0.000 2.080 1115 N HA -0.148 4.591 4.740 -0.001 0.000 0.189 1115 N C 1.916 177.492 175.510 0.110 0.000 1.036 1115 N CA 1.116 54.207 53.050 0.068 0.000 0.846 1115 N CB 0.091 38.585 38.487 0.011 0.000 1.015 1115 N HN 0.608 nan 8.380 nan 0.000 0.423 1116 E N 1.677 121.924 120.200 0.078 0.000 2.110 1116 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 1116 E C 1.326 177.981 176.600 0.091 0.000 0.988 1116 E CA 1.291 57.735 56.400 0.074 0.000 0.804 1116 E CB -0.203 29.525 29.700 0.047 0.000 0.745 1116 E HN 0.265 nan 8.360 nan 0.000 0.458 1117 D N -1.105 119.354 120.400 0.098 0.000 2.117 1117 D HA -0.181 4.459 4.640 -0.001 0.000 0.198 1117 D C 1.786 178.155 176.300 0.116 0.000 0.982 1117 D CA 1.123 55.177 54.000 0.090 0.000 0.828 1117 D CB -0.422 40.428 40.800 0.083 0.000 0.967 1117 D HN 0.284 nan 8.370 nan 0.000 0.464 1118 F N 1.123 121.092 119.950 0.031 0.000 2.095 1118 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 1118 F C 2.160 177.976 175.800 0.026 0.000 1.104 1118 F CA 1.540 59.560 58.000 0.034 0.000 1.232 1118 F CB 0.008 39.023 39.000 0.024 0.000 0.987 1118 F HN -0.115 nan 8.300 nan 0.000 0.475 1119 K N -0.336 120.230 120.400 0.277 0.000 2.097 1119 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 1119 K C 2.304 178.945 176.600 0.068 0.000 1.049 1119 K CA 1.285 57.671 56.287 0.165 0.000 0.933 1119 K CB -0.284 32.288 32.500 0.121 0.000 0.717 1119 K HN 0.261 nan 8.250 nan 0.000 0.442 1120 R N 1.011 121.543 120.500 0.053 0.000 2.066 1120 R HA -0.107 4.232 4.340 -0.001 0.000 0.232 1120 R C 2.088 178.397 176.300 0.014 0.000 1.131 1120 R CA 1.257 57.377 56.100 0.034 0.000 0.955 1120 R CB -0.130 30.192 30.300 0.036 0.000 0.851 1120 R HN -0.025 nan 8.270 nan 0.000 0.432 1121 V N 1.117 121.019 119.914 -0.021 0.000 2.427 1121 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 1121 V C 2.529 178.578 176.094 -0.075 0.000 1.051 1121 V CA 1.316 63.591 62.300 -0.043 0.000 1.048 1121 V CB -0.344 31.436 31.823 -0.071 0.000 0.666 1121 V HN 0.358 nan 8.190 nan 0.000 0.456 1122 M N -0.148 119.379 119.600 -0.122 0.000 2.117 1122 M HA -0.176 4.303 4.480 -0.001 0.000 0.262 1122 M C 2.046 178.355 176.300 0.015 0.000 1.065 1122 M CA 1.868 57.117 55.300 -0.085 0.000 1.114 1122 M CB -1.209 31.362 32.600 -0.048 0.000 1.361 1122 M HN 0.402 nan 8.290 nan 0.000 0.408 1123 D N 0.313 120.738 120.400 0.041 0.000 2.097 1123 D HA -0.093 4.546 4.640 -0.001 0.000 0.195 1123 D C 1.959 178.356 176.300 0.161 0.000 0.989 1123 D CA 1.183 55.247 54.000 0.106 0.000 0.827 1123 D CB 0.039 40.875 40.800 0.059 0.000 0.966 1123 D HN 0.339 nan 8.370 nan 0.000 0.456 1124 I N 0.026 120.650 120.570 0.090 0.000 2.193 1124 I HA -0.192 3.977 4.170 -0.001 0.000 0.240 1124 I C 1.803 177.950 176.117 0.049 0.000 1.084 1124 I CA 0.779 62.124 61.300 0.075 0.000 1.365 1124 I CB -0.253 37.777 38.000 0.050 0.000 1.064 1124 I HN -0.002 nan 8.210 nan 0.000 0.410 1125 N N 0.038 118.750 118.700 0.019 0.000 2.300 1125 N HA -0.064 4.675 4.740 -0.001 0.000 0.179 1125 N C 1.603 177.089 175.510 -0.041 0.000 1.016 1125 N CA 1.039 54.076 53.050 -0.021 0.000 0.876 1125 N CB 0.035 38.485 38.487 -0.062 0.000 0.979 1125 N HN 0.177 nan 8.380 nan 0.000 0.432 1126 V N -0.836 119.074 119.914 -0.006 0.000 2.721 1126 V HA 0.004 4.123 4.120 -0.001 0.000 0.236 1126 V C 1.724 177.868 176.094 0.084 0.000 1.116 1126 V CA 0.287 62.582 62.300 -0.008 0.000 1.148 1126 V CB -0.763 31.052 31.823 -0.013 0.000 0.886 1126 V HN 0.088 nan 8.190 nan 0.000 0.490 1127 Y N 2.627 122.942 120.300 0.024 0.000 2.181 1127 Y HA -0.083 4.466 4.550 -0.002 0.000 0.288 1127 Y C 2.269 178.272 175.900 0.172 0.000 1.146 1127 Y CA 1.726 59.891 58.100 0.109 0.000 1.164 1127 Y CB -0.795 37.708 38.460 0.071 0.000 0.982 1127 Y HN 0.190 nan 8.280 nan 0.000 0.515 1128 G N -0.137 108.681 108.800 0.030 0.000 2.440 1128 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 1128 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 1128 G C 1.851 176.727 174.900 -0.040 0.000 1.154 1128 G CA 1.112 46.181 45.100 -0.051 0.000 0.767 1128 G HN 0.611 nan 8.290 nan 0.000 0.552 1129 A N 0.515 123.336 122.820 0.001 0.000 1.902 1129 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 1129 A C 2.172 179.817 177.584 0.102 0.000 1.181 1129 A CA 1.681 53.740 52.037 0.037 0.000 0.623 1129 A CB -0.623 18.244 19.000 -0.222 0.000 0.818 1129 A HN 0.446 nan 8.150 nan 0.000 0.443 1130 F N 0.789 120.677 119.950 -0.104 0.000 2.091 1130 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 1130 F C 1.910 177.653 175.800 -0.095 0.000 1.103 1130 F CA 1.910 59.862 58.000 -0.079 0.000 1.228 1130 F CB -0.409 38.534 39.000 -0.096 0.000 0.984 1130 F HN 0.152 nan 8.300 nan 0.000 0.477 1131 L N -0.730 120.298 121.223 -0.325 0.000 2.046 1131 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 1131 L C 2.464 179.260 176.870 -0.124 0.000 1.077 1131 L CA 1.120 55.751 54.840 -0.348 0.000 0.747 1131 L CB -0.905 40.977 42.059 -0.296 0.000 0.896 1131 L HN 0.054 nan 8.230 nan 0.000 0.432 1132 V N 0.092 119.978 119.914 -0.046 0.000 2.343 1132 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 1132 V C 2.722 178.825 176.094 0.015 0.000 1.051 1132 V CA 1.896 64.207 62.300 0.017 0.000 1.036 1132 V CB -0.686 31.172 31.823 0.059 0.000 0.654 1132 V HN 0.488 nan 8.190 nan 0.000 0.451 1133 A N -0.345 122.505 122.820 0.050 0.000 1.873 1133 A HA -0.252 4.067 4.320 -0.001 0.000 0.215 1133 A C 2.320 179.841 177.584 -0.105 0.000 1.186 1133 A CA 2.111 54.168 52.037 0.032 0.000 0.616 1133 A CB -0.500 18.650 19.000 0.250 0.000 0.823 1133 A HN 0.534 nan 8.150 nan 0.000 0.442 1134 K N -1.079 119.149 120.400 -0.288 0.000 2.032 1134 K HA -0.255 4.064 4.320 -0.001 0.000 0.209 1134 K C 1.856 178.230 176.600 -0.378 0.000 1.048 1134 K CA 2.074 58.100 56.287 -0.434 0.000 0.927 1134 K CB -0.318 31.712 32.500 -0.785 0.000 0.712 1134 K HN 0.674 nan 8.250 nan 0.000 0.441 1135 H N -0.758 118.205 119.070 -0.178 0.000 2.436 1135 H HA 0.082 4.638 4.556 -0.001 0.000 0.294 1135 H C 1.866 177.137 175.328 -0.094 0.000 1.048 1135 H CA 1.096 57.071 56.048 -0.122 0.000 1.353 1135 H CB 0.104 29.799 29.762 -0.112 0.000 1.414 1135 H HN 0.382 nan 8.280 nan 0.000 0.536 1136 A N 0.976 123.798 122.820 0.002 0.000 1.877 1136 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 1136 A C 2.499 180.055 177.584 -0.047 0.000 1.186 1136 A CA 1.541 53.566 52.037 -0.021 0.000 0.620 1136 A CB -1.082 17.896 19.000 -0.037 0.000 0.822 1136 A HN 0.463 nan 8.150 nan 0.000 0.443 1137 A N -0.299 122.477 122.820 -0.073 0.000 1.933 1137 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 1137 A C 2.232 179.751 177.584 -0.109 0.000 1.175 1137 A CA 1.795 53.782 52.037 -0.084 0.000 0.628 1137 A CB -0.524 18.423 19.000 -0.087 0.000 0.814 1137 A HN 0.582 nan 8.150 nan 0.000 0.444 1138 R N 0.037 120.466 120.500 -0.117 0.000 2.105 1138 R HA -0.135 4.204 4.340 -0.001 0.000 0.239 1138 R C 1.816 178.070 176.300 -0.076 0.000 1.135 1138 R CA 2.159 58.193 56.100 -0.109 0.000 0.967 1138 R CB -0.340 29.895 30.300 -0.108 0.000 0.861 1138 R HN 0.527 nan 8.270 nan 0.000 0.442 1139 V N -3.108 116.776 119.914 -0.049 0.000 3.307 1139 V HA 0.105 4.224 4.120 -0.001 0.000 0.253 1139 V C 1.936 178.004 176.094 -0.043 0.000 1.149 1139 V CA 0.661 62.940 62.300 -0.036 0.000 1.112 1139 V CB -0.098 31.717 31.823 -0.013 0.000 0.777 1139 V HN 0.176 nan 8.190 nan 0.000 0.464 1140 M N -0.119 119.451 119.600 -0.051 0.000 2.357 1140 M HA 0.200 4.679 4.480 -0.001 0.000 0.266 1140 M C 2.141 178.405 176.300 -0.061 0.000 1.095 1140 M CA 1.610 56.884 55.300 -0.044 0.000 1.156 1140 M CB -0.201 32.378 32.600 -0.034 0.000 1.365 1140 M HN 0.233 nan 8.290 nan 0.000 0.447 1141 I N 1.058 121.557 120.570 -0.118 0.000 2.163 1141 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 1141 I C -0.477 175.534 176.117 -0.177 0.000 1.085 1141 I CA 1.548 62.712 61.300 -0.227 0.000 1.347 1141 I CB -1.576 36.161 38.000 -0.438 0.000 1.044 1141 I HN 0.184 nan 8.210 nan 0.000 0.408 1142 P HA -0.168 nan 4.420 nan 0.000 0.219 1142 P C 1.177 178.455 177.300 -0.038 0.000 1.146 1142 P CA 1.801 64.855 63.100 -0.077 0.000 0.808 1142 P CB 0.003 31.664 31.700 -0.066 0.000 0.779 1143 A N -0.150 122.652 122.820 -0.030 0.000 2.123 1143 A HA 0.013 4.332 4.320 -0.001 0.000 0.214 1143 A C 1.134 178.721 177.584 0.004 0.000 1.152 1143 A CA 0.498 52.528 52.037 -0.012 0.000 0.728 1143 A CB -0.830 18.162 19.000 -0.013 0.000 0.814 1143 A HN 0.085 nan 8.150 nan 0.000 0.464 1144 K N -1.089 119.321 120.400 0.017 0.000 3.077 1144 K HA -0.178 4.141 4.320 -0.001 0.000 0.264 1144 K C -0.898 175.724 176.600 0.037 0.000 1.008 1144 K CA 1.215 57.538 56.287 0.059 0.000 0.740 1144 K CB -1.349 31.195 32.500 0.074 0.000 1.273 1144 K HN 0.618 nan 8.250 nan 0.000 0.477 1145 K N -0.372 120.037 120.400 0.016 0.000 2.523 1145 K HA 0.693 5.012 4.320 -0.001 0.000 0.257 1145 K C -0.359 176.233 176.600 -0.013 0.000 0.932 1145 K CA -0.495 55.790 56.287 -0.003 0.000 0.812 1145 K CB 2.472 34.964 32.500 -0.013 0.000 1.326 1145 K HN 0.224 nan 8.250 nan 0.000 0.433 1146 G N 0.116 108.900 108.800 -0.026 0.000 2.376 1146 G HA2 0.285 4.244 3.960 -0.001 0.000 0.302 1146 G HA3 0.285 4.244 3.960 -0.001 0.000 0.302 1146 G C -1.793 173.075 174.900 -0.053 0.000 1.586 1146 G CA -0.642 44.436 45.100 -0.037 0.000 0.907 1146 G HN 0.315 nan 8.290 nan 0.000 0.655 1147 S N 0.236 115.898 115.700 -0.063 0.000 2.733 1147 S HA 0.706 5.175 4.470 -0.001 0.000 0.294 1147 S C -0.437 174.115 174.600 -0.081 0.000 1.149 1147 S CA -0.629 57.523 58.200 -0.080 0.000 1.034 1147 S CB 0.441 63.584 63.200 -0.094 0.000 1.015 1147 S HN 0.611 nan 8.310 nan 0.000 0.486 1148 I N 4.736 125.234 120.570 -0.120 0.000 2.354 1148 I HA 0.506 4.675 4.170 -0.001 0.000 0.292 1148 I C -0.759 175.203 176.117 -0.259 0.000 0.989 1148 I CA -0.817 60.357 61.300 -0.210 0.000 1.188 1148 I CB 1.890 39.720 38.000 -0.283 0.000 1.342 1148 I HN 0.283 nan 8.210 nan 0.000 0.457 1149 V N 6.907 126.699 119.914 -0.203 0.000 2.487 1149 V HA 0.447 4.566 4.120 -0.001 0.000 0.298 1149 V C -0.491 175.602 176.094 -0.002 0.000 1.028 1149 V CA -0.607 61.651 62.300 -0.070 0.000 0.860 1149 V CB 1.636 33.468 31.823 0.016 0.000 0.991 1149 V HN 0.400 nan 8.190 nan 0.000 0.427 1150 F N 1.255 121.337 119.950 0.221 0.000 2.450 1150 F HA 0.468 4.994 4.527 -0.002 0.000 0.332 1150 F C 0.949 176.896 175.800 0.245 0.000 1.093 1150 F CA -0.650 57.468 58.000 0.197 0.000 1.003 1150 F CB 1.845 40.910 39.000 0.109 0.000 1.151 1150 F HN 0.324 nan 8.300 nan 0.000 0.474 1151 T N 2.885 117.696 114.554 0.428 0.000 2.729 1151 T HA 0.497 4.846 4.350 -0.001 0.000 0.296 1151 T C 0.369 175.190 174.700 0.201 0.000 0.928 1151 T CA -0.332 61.958 62.100 0.316 0.000 1.045 1151 T CB 0.947 69.945 68.868 0.216 0.000 0.902 1151 T HN 0.724 nan 8.240 nan 0.000 0.500 1152 A N 3.363 126.291 122.820 0.180 0.000 3.711 1152 A HA 0.942 5.261 4.320 -0.001 0.000 0.185 1152 A C 0.539 178.180 177.584 0.094 0.000 1.697 1152 A CA -0.340 51.754 52.037 0.095 0.000 1.787 1152 A CB 0.407 19.470 19.000 0.104 0.000 1.545 1152 A HN 0.807 nan 8.150 nan 0.000 0.553 1153 S N -2.687 113.068 115.700 0.091 0.000 2.686 1153 S HA 0.248 4.717 4.470 -0.001 0.000 0.273 1153 S C 0.441 175.071 174.600 0.050 0.000 1.060 1153 S CA 0.046 58.307 58.200 0.102 0.000 0.845 1153 S CB -0.250 63.029 63.200 0.132 0.000 1.086 1153 S HN 1.360 nan 8.310 nan 0.000 0.461 1154 I N 0.982 121.559 120.570 0.011 0.000 2.700 1154 I HA 0.073 4.242 4.170 -0.001 0.000 0.261 1154 I C 1.485 177.308 176.117 -0.490 0.000 1.219 1154 I CA 1.398 62.530 61.300 -0.280 0.000 1.463 1154 I CB -0.524 37.401 38.000 -0.125 0.000 1.092 1154 I HN 0.367 nan 8.210 nan 0.000 0.452 1155 S N 1.348 116.960 115.700 -0.146 0.000 2.547 1155 S HA -0.080 4.389 4.470 -0.001 0.000 0.235 1155 S C 2.034 176.578 174.600 -0.094 0.000 0.980 1155 S CA 1.195 59.363 58.200 -0.054 0.000 0.941 1155 S CB -0.409 62.867 63.200 0.127 0.000 0.763 1155 S HN 0.811 nan 8.310 nan 0.000 0.532 1156 S N 1.027 116.606 115.700 -0.202 0.000 2.561 1156 S HA 0.019 4.488 4.470 -0.001 0.000 0.225 1156 S C 1.000 175.226 174.600 -0.623 0.000 0.977 1156 S CA 0.230 58.255 58.200 -0.292 0.000 0.926 1156 S CB -0.500 62.682 63.200 -0.030 0.000 0.769 1156 S HN 0.733 nan 8.310 nan 0.000 0.533 1157 F N -1.751 117.966 119.950 -0.389 0.000 3.031 1157 F HA 0.536 5.062 4.527 -0.001 0.000 0.365 1157 F C 0.056 175.908 175.800 0.088 0.000 1.128 1157 F CA -0.600 57.266 58.000 -0.224 0.000 1.068 1157 F CB 0.201 39.140 39.000 -0.102 0.000 1.280 1157 F HN 0.090 nan 8.300 nan 0.000 0.529 1158 T N 1.011 115.436 114.554 -0.215 0.000 2.901 1158 T HA 0.848 5.197 4.350 -0.001 0.000 0.293 1158 T C -0.699 174.040 174.700 0.066 0.000 1.084 1158 T CA -0.049 62.023 62.100 -0.048 0.000 1.008 1158 T CB 1.649 70.399 68.868 -0.197 0.000 1.170 1158 T HN 0.471 nan 8.240 nan 0.000 0.509 1159 A N 0.789 123.669 122.820 0.101 0.000 2.282 1159 A HA 0.987 5.306 4.320 -0.001 0.000 0.324 1159 A C 0.181 177.824 177.584 0.099 0.000 1.119 1159 A CA -0.328 51.784 52.037 0.125 0.000 0.880 1159 A CB 1.136 20.224 19.000 0.148 0.000 1.294 1159 A HN 1.243 nan 8.150 nan 0.000 0.493 1160 G N -0.427 108.426 108.800 0.088 0.000 2.759 1160 G HA2 0.483 4.442 3.960 -0.001 0.000 0.297 1160 G HA3 0.483 4.442 3.960 -0.001 0.000 0.297 1160 G C -1.080 173.761 174.900 -0.099 0.000 1.434 1160 G CA -0.507 44.606 45.100 0.023 0.000 0.980 1160 G HN 0.814 nan 8.290 nan 0.000 0.531 1161 E N 0.559 120.666 120.200 -0.155 0.000 2.417 1161 E HA 0.382 4.731 4.350 -0.001 0.000 0.261 1161 E C 1.418 177.612 176.600 -0.677 0.000 1.000 1161 E CA 1.286 57.438 56.400 -0.412 0.000 0.919 1161 E CB 0.284 29.868 29.700 -0.193 0.000 0.955 1161 E HN 1.573 nan 8.360 nan 0.000 0.455 1162 G N 2.963 110.865 108.800 -1.496 0.000 2.225 1162 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.254 1162 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.254 1162 G C 0.138 174.736 174.900 -0.504 0.000 0.988 1162 G CA 0.163 44.713 45.100 -0.915 0.000 0.625 1162 G HN 0.522 nan 8.290 nan 0.000 0.527 1163 V N 2.926 122.618 119.914 -0.370 0.000 2.385 1163 V HA 0.553 4.672 4.120 -0.001 0.000 0.269 1163 V C 1.199 177.341 176.094 0.080 0.000 1.043 1163 V CA -0.055 62.188 62.300 -0.095 0.000 0.906 1163 V CB 1.197 33.014 31.823 -0.010 0.000 0.995 1163 V HN 0.957 nan 8.190 nan 0.000 0.467 1164 S N 4.506 120.265 115.700 0.098 0.000 2.573 1164 S HA 0.050 4.519 4.470 -0.001 0.000 0.277 1164 S C 1.153 175.786 174.600 0.055 0.000 1.346 1164 S CA -0.170 58.086 58.200 0.093 0.000 1.034 1164 S CB 0.366 63.618 63.200 0.086 0.000 0.879 1164 S HN 0.705 nan 8.310 nan 0.000 0.528 1165 H N 1.817 120.999 119.070 0.186 0.000 2.352 1165 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 1165 H C 2.194 177.600 175.328 0.130 0.000 1.097 1165 H CA 1.767 57.907 56.048 0.154 0.000 1.311 1165 H CB -0.939 28.900 29.762 0.129 0.000 1.377 1165 H HN 0.598 nan 8.280 nan 0.000 0.504 1166 V N 0.225 120.220 119.914 0.136 0.000 2.295 1166 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 1166 V C 2.299 178.313 176.094 -0.134 0.000 1.049 1166 V CA 1.977 64.095 62.300 -0.305 0.000 1.024 1166 V CB -1.265 30.262 31.823 -0.494 0.000 0.648 1166 V HN 0.246 nan 8.190 nan 0.000 0.447 1167 Y N 2.021 122.265 120.300 -0.094 0.000 2.181 1167 Y HA -0.243 4.306 4.550 -0.002 0.000 0.288 1167 Y C 3.005 178.904 175.900 -0.001 0.000 1.146 1167 Y CA 2.312 60.378 58.100 -0.055 0.000 1.164 1167 Y CB -0.505 37.936 38.460 -0.032 0.000 0.982 1167 Y HN 0.368 nan 8.280 nan 0.000 0.515 1168 T N -0.984 113.636 114.554 0.110 0.000 2.904 1168 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 1168 T C 2.045 176.778 174.700 0.055 0.000 1.059 1168 T CA 1.180 63.335 62.100 0.091 0.000 1.137 1168 T CB -0.646 68.326 68.868 0.174 0.000 0.879 1168 T HN 0.369 nan 8.240 nan 0.000 0.467 1169 A N 1.590 124.409 122.820 -0.000 0.000 1.933 1169 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 1169 A C 2.744 180.306 177.584 -0.038 0.000 1.175 1169 A CA 2.491 54.517 52.037 -0.019 0.000 0.628 1169 A CB -1.483 17.546 19.000 0.049 0.000 0.814 1169 A HN 0.786 nan 8.150 nan 0.000 0.444 1170 T N -2.962 111.508 114.554 -0.140 0.000 2.904 1170 T HA -0.045 4.304 4.350 -0.001 0.000 0.267 1170 T C 1.780 176.374 174.700 -0.176 0.000 1.059 1170 T CA 1.284 63.283 62.100 -0.167 0.000 1.137 1170 T CB -0.125 68.612 68.868 -0.218 0.000 0.879 1170 T HN 0.255 nan 8.240 nan 0.000 0.467 1171 K N 0.712 120.966 120.400 -0.244 0.000 2.155 1171 K HA 0.041 4.360 4.320 -0.001 0.000 0.203 1171 K C 2.275 178.837 176.600 -0.063 0.000 1.052 1171 K CA 0.967 57.125 56.287 -0.215 0.000 0.948 1171 K CB -0.608 31.688 32.500 -0.339 0.000 0.728 1171 K HN 0.625 nan 8.250 nan 0.000 0.448 1172 H N 0.308 119.331 119.070 -0.079 0.000 2.353 1172 H HA -0.045 4.510 4.556 -0.002 0.000 0.300 1172 H C 1.891 177.204 175.328 -0.025 0.000 1.090 1172 H CA 1.364 57.406 56.048 -0.009 0.000 1.327 1172 H CB 0.259 30.030 29.762 0.016 0.000 1.383 1172 H HN 0.186 nan 8.280 nan 0.000 0.508 1173 A N 0.669 123.526 122.820 0.063 0.000 1.933 1173 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 1173 A C 2.749 180.289 177.584 -0.073 0.000 1.175 1173 A CA 1.272 53.307 52.037 -0.003 0.000 0.628 1173 A CB -0.756 18.228 19.000 -0.026 0.000 0.814 1173 A HN 0.189 nan 8.150 nan 0.000 0.444 1174 V N 0.041 119.877 119.914 -0.130 0.000 2.343 1174 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 1174 V C 2.454 178.454 176.094 -0.156 0.000 1.051 1174 V CA 1.765 63.917 62.300 -0.248 0.000 1.036 1174 V CB -0.662 31.017 31.823 -0.239 0.000 0.654 1174 V HN 0.631 nan 8.190 nan 0.000 0.451 1175 L N 0.310 121.503 121.223 -0.050 0.000 2.042 1175 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 1175 L C 2.439 179.319 176.870 0.018 0.000 1.076 1175 L CA 2.106 56.952 54.840 0.010 0.000 0.749 1175 L CB -0.966 41.099 42.059 0.009 0.000 0.893 1175 L HN 0.462 nan 8.230 nan 0.000 0.432 1176 G N -0.080 108.726 108.800 0.010 0.000 2.440 1176 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 1176 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 1176 G C 1.579 176.493 174.900 0.022 0.000 1.154 1176 G CA 0.768 45.882 45.100 0.023 0.000 0.767 1176 G HN 0.358 nan 8.290 nan 0.000 0.552 1177 L N 0.345 121.554 121.223 -0.022 0.000 2.093 1177 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 1177 L C 3.206 180.143 176.870 0.112 0.000 1.085 1177 L CA 1.461 56.303 54.840 0.003 0.000 0.755 1177 L CB -0.727 41.241 42.059 -0.152 0.000 0.904 1177 L HN 0.181 nan 8.230 nan 0.000 0.435 1178 T N -1.141 113.492 114.554 0.131 0.000 2.684 1178 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 1178 T C 1.894 176.690 174.700 0.159 0.000 1.036 1178 T CA 2.016 64.281 62.100 0.275 0.000 1.148 1178 T CB -0.283 68.743 68.868 0.264 0.000 0.863 1178 T HN 0.338 nan 8.240 nan 0.000 0.436 1179 T N 1.265 115.879 114.554 0.100 0.000 2.737 1179 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 1179 T C 2.356 177.096 174.700 0.066 0.000 1.038 1179 T CA 1.418 63.559 62.100 0.068 0.000 1.144 1179 T CB -0.446 68.451 68.868 0.050 0.000 0.866 1179 T HN 0.310 nan 8.240 nan 0.000 0.434 1180 S N 0.440 116.185 115.700 0.075 0.000 2.368 1180 S HA -0.039 4.430 4.470 -0.001 0.000 0.224 1180 S C 1.923 176.576 174.600 0.089 0.000 1.029 1180 S CA 0.642 58.886 58.200 0.074 0.000 0.988 1180 S CB -0.350 62.895 63.200 0.076 0.000 0.838 1180 S HN 0.144 nan 8.310 nan 0.000 0.462 1181 L N 1.451 122.748 121.223 0.123 0.000 2.056 1181 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 1181 L C 2.857 179.780 176.870 0.089 0.000 1.078 1181 L CA 1.424 56.342 54.840 0.130 0.000 0.749 1181 L CB -1.857 40.318 42.059 0.193 0.000 0.901 1181 L HN 0.596 nan 8.230 nan 0.000 0.433 1182 C N -0.578 118.768 119.300 0.077 0.000 2.401 1182 C HA -0.243 4.216 4.460 -0.001 0.000 0.276 1182 C C 2.809 177.803 174.990 0.007 0.000 1.233 1182 C CA 1.819 60.855 59.018 0.031 0.000 1.753 1182 C CB -0.897 26.860 27.740 0.028 0.000 2.029 1182 C HN 0.569 nan 8.230 nan 0.000 0.478 1183 T N -0.273 114.292 114.554 0.018 0.000 2.904 1183 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 1183 T C 1.814 176.512 174.700 -0.003 0.000 1.059 1183 T CA 1.698 63.799 62.100 0.001 0.000 1.137 1183 T CB -0.356 68.520 68.868 0.014 0.000 0.879 1183 T HN 0.774 nan 8.240 nan 0.000 0.467 1184 E N 0.706 120.923 120.200 0.030 0.000 2.051 1184 E HA 0.019 4.368 4.350 -0.001 0.000 0.189 1184 E C 1.888 178.508 176.600 0.033 0.000 0.979 1184 E CA 0.566 56.991 56.400 0.043 0.000 0.803 1184 E CB -0.032 29.728 29.700 0.100 0.000 0.761 1184 E HN 0.401 nan 8.360 nan 0.000 0.451 1185 L N 0.179 121.445 121.223 0.073 0.000 2.492 1185 L HA 0.103 4.442 4.340 -0.001 0.000 0.223 1185 L C 2.386 179.260 176.870 0.005 0.000 1.132 1185 L CA 0.452 55.369 54.840 0.127 0.000 0.850 1185 L CB -0.248 41.885 42.059 0.124 0.000 0.966 1185 L HN 0.253 nan 8.230 nan 0.000 0.454 1186 G N -0.188 108.569 108.800 -0.071 0.000 2.450 1186 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 1186 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 1186 G C 1.430 176.222 174.900 -0.180 0.000 1.130 1186 G CA 0.388 45.418 45.100 -0.117 0.000 0.760 1186 G HN 0.381 nan 8.290 nan 0.000 0.557 1187 E N -0.490 119.514 120.200 -0.327 0.000 2.153 1187 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 1187 E C 1.160 177.414 176.600 -0.577 0.000 0.988 1187 E CA 0.705 56.794 56.400 -0.519 0.000 0.811 1187 E CB -0.091 29.130 29.700 -0.799 0.000 0.746 1187 E HN 0.737 nan 8.360 nan 0.000 0.466 1188 Y N -1.195 119.093 120.300 -0.020 0.000 2.524 1188 Y HA 0.269 4.818 4.550 -0.001 0.000 0.266 1188 Y C 1.348 177.232 175.900 -0.027 0.000 1.180 1188 Y CA 0.028 58.116 58.100 -0.020 0.000 1.244 1188 Y CB 1.005 39.453 38.460 -0.020 0.000 1.125 1188 Y HN 0.093 nan 8.280 nan 0.000 0.524 1189 G N 1.201 110.010 108.800 0.014 0.000 2.153 1189 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.252 1189 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.252 1189 G C -0.031 174.866 174.900 -0.004 0.000 0.994 1189 G CA 0.042 45.140 45.100 -0.003 0.000 0.698 1189 G HN 0.374 nan 8.290 nan 0.000 0.521 1190 I N 0.644 121.226 120.570 0.020 0.000 2.365 1190 I HA 0.421 4.590 4.170 -0.001 0.000 0.291 1190 I C 0.940 177.036 176.117 -0.035 0.000 1.004 1190 I CA -0.693 60.609 61.300 0.003 0.000 1.311 1190 I CB 0.985 39.013 38.000 0.046 0.000 1.401 1190 I HN 0.021 nan 8.210 nan 0.000 0.491 1191 R N 5.043 125.507 120.500 -0.060 0.000 2.474 1191 R HA 0.722 5.061 4.340 -0.001 0.000 0.295 1191 R C -1.296 174.964 176.300 -0.066 0.000 0.980 1191 R CA -0.816 55.237 56.100 -0.079 0.000 0.934 1191 R CB 2.026 32.263 30.300 -0.106 0.000 1.101 1191 R HN 0.328 nan 8.270 nan 0.000 0.469 1192 V N 2.778 122.664 119.914 -0.046 0.000 2.525 1192 V HA 0.381 4.500 4.120 -0.001 0.000 0.299 1192 V C -0.723 175.378 176.094 0.011 0.000 1.034 1192 V CA -0.898 61.384 62.300 -0.030 0.000 0.863 1192 V CB 1.724 33.565 31.823 0.031 0.000 0.999 1192 V HN 0.861 nan 8.190 nan 0.000 0.423 1193 N N 2.077 120.782 118.700 0.009 0.000 2.571 1193 N HA 0.876 5.615 4.740 -0.001 0.000 0.273 1193 N C -1.079 174.515 175.510 0.139 0.000 1.340 1193 N CA -0.618 52.471 53.050 0.064 0.000 0.789 1193 N CB 2.384 40.885 38.487 0.024 0.000 1.514 1193 N HN 0.906 nan 8.380 nan 0.000 0.499 1194 C N -1.432 117.970 119.300 0.169 0.000 3.090 1194 C HA 0.846 5.305 4.460 -0.001 0.000 0.305 1194 C C -0.945 174.152 174.990 0.178 0.000 1.292 1194 C CA -0.766 58.388 59.018 0.225 0.000 1.482 1194 C CB 0.627 28.532 27.740 0.275 0.000 1.897 1194 C HN 0.415 nan 8.230 nan 0.000 0.469 1195 V N 2.106 122.140 119.914 0.199 0.000 2.495 1195 V HA 0.636 4.755 4.120 -0.001 0.000 0.298 1195 V C -0.043 176.164 176.094 0.188 0.000 1.031 1195 V CA 0.075 62.480 62.300 0.176 0.000 0.871 1195 V CB 2.023 33.942 31.823 0.161 0.000 0.988 1195 V HN 1.001 nan 8.190 nan 0.000 0.432 1196 S N 6.624 122.439 115.700 0.190 0.000 2.532 1196 S HA 0.478 4.947 4.470 -0.001 0.000 0.256 1196 S C -2.695 172.026 174.600 0.201 0.000 1.298 1196 S CA -0.964 57.362 58.200 0.210 0.000 1.166 1196 S CB 1.318 64.700 63.200 0.304 0.000 1.022 1196 S HN 0.554 nan 8.310 nan 0.000 0.480 1197 P HA 0.282 nan 4.420 nan 0.000 0.279 1197 P C -0.449 176.952 177.300 0.167 0.000 1.252 1197 P CA -0.517 62.679 63.100 0.160 0.000 0.811 1197 P CB 0.540 32.315 31.700 0.125 0.000 1.035 1198 Y N 2.870 123.176 120.300 0.010 0.000 2.455 1198 Y HA 0.263 4.813 4.550 -0.001 0.000 0.398 1198 Y C 0.553 176.406 175.900 -0.079 0.000 1.386 1198 Y CA -1.083 56.967 58.100 -0.083 0.000 1.816 1198 Y CB 0.035 38.421 38.460 -0.124 0.000 1.740 1198 Y HN 0.266 nan 8.280 nan 0.000 0.612 1199 I N 3.030 123.116 120.570 -0.806 0.000 2.517 1199 I HA 0.225 4.394 4.170 -0.001 0.000 0.285 1199 I C -1.239 174.699 176.117 -0.297 0.000 1.106 1199 I CA -0.160 60.822 61.300 -0.529 0.000 1.402 1199 I CB 0.103 37.711 38.000 -0.652 0.000 1.399 1199 I HN 0.239 nan 8.210 nan 0.000 0.535 1200 V N 9.468 129.294 119.914 -0.146 0.000 2.364 1200 V HA 0.267 4.386 4.120 -0.001 0.000 0.272 1200 V C 1.336 177.390 176.094 -0.066 0.000 1.036 1200 V CA 0.347 62.609 62.300 -0.063 0.000 0.880 1200 V CB 0.358 32.174 31.823 -0.012 0.000 0.991 1200 V HN 1.121 nan 8.190 nan 0.000 0.460 1201 A N 5.353 128.143 122.820 -0.049 0.000 1.698 1201 A HA -0.275 4.044 4.320 -0.001 0.000 0.315 1201 A C 1.362 178.922 177.584 -0.041 0.000 3.574 1201 A CA 2.878 54.892 52.037 -0.037 0.000 0.952 1201 A CB -0.963 18.030 19.000 -0.012 0.000 0.759 1201 A HN 0.734 nan 8.150 nan 0.000 0.516 1202 S N -1.772 113.911 115.700 -0.028 0.000 2.751 1202 S HA 0.572 5.041 4.470 -0.001 0.000 0.310 1202 S C -1.627 172.959 174.600 -0.024 0.000 1.128 1202 S CA -0.390 57.795 58.200 -0.026 0.000 0.931 1202 S CB 1.415 64.606 63.200 -0.016 0.000 1.177 1202 S HN 0.283 nan 8.310 nan 0.000 0.530 1203 P HA 0.030 nan 4.420 nan 0.000 0.213 1203 P C 0.703 177.983 177.300 -0.034 0.000 1.170 1203 P CA 1.032 64.118 63.100 -0.025 0.000 0.898 1203 P CB 0.237 31.920 31.700 -0.029 0.000 0.787 1204 L N -5.339 115.860 121.223 -0.040 0.000 1.472 1204 L HA 0.227 4.566 4.340 -0.001 0.000 0.115 1204 L C -1.321 175.524 176.870 -0.043 0.000 1.417 1204 L CA 0.062 54.878 54.840 -0.039 0.000 1.136 1204 L CB 0.096 42.132 42.059 -0.039 0.000 2.347 1204 L HN -0.319 nan 8.230 nan 0.000 0.464 1205 L N 1.233 122.429 121.223 -0.046 0.000 0.809 1205 L HA -0.151 4.188 4.340 -0.001 0.000 0.364 1205 L C 0.132 176.977 176.870 -0.041 0.000 1.004 1205 L CA 1.307 56.115 54.840 -0.053 0.000 1.222 1205 L CB -2.305 39.710 42.059 -0.073 0.000 0.271 1205 L HN 0.553 nan 8.230 nan 0.000 0.176 1206 T N 4.120 118.650 114.554 -0.040 0.000 2.918 1206 T HA 0.536 4.885 4.350 -0.001 0.000 0.302 1206 T C -0.358 174.332 174.700 -0.017 0.000 1.045 1206 T CA 0.257 62.343 62.100 -0.023 0.000 1.114 1206 T CB 0.335 69.189 68.868 -0.024 0.000 0.965 1206 T HN 0.767 nan 8.240 nan 0.000 0.540 1207 D N 2.738 123.146 120.400 0.014 0.000 2.795 1207 D HA 0.050 4.689 4.640 -0.001 0.000 0.206 1207 D C -1.067 175.283 176.300 0.083 0.000 1.278 1207 D CA -0.576 53.448 54.000 0.040 0.000 0.839 1207 D CB 0.590 41.431 40.800 0.068 0.000 1.700 1207 D HN 0.323 nan 8.370 nan 0.000 0.549 1208 V N 3.615 123.573 119.914 0.074 0.000 2.229 1208 V HA 0.336 4.455 4.120 -0.001 0.000 0.245 1208 V C -0.183 176.023 176.094 0.186 0.000 1.243 1208 V CA 0.441 62.794 62.300 0.089 0.000 1.176 1208 V CB -1.663 30.190 31.823 0.050 0.000 1.323 1208 V HN 0.617 nan 8.190 nan 0.000 0.499 1209 F N 1.960 121.896 119.950 -0.022 0.000 4.610 1209 F HA 0.534 5.060 4.527 -0.002 0.000 0.333 1209 F C 1.060 176.846 175.800 -0.022 0.000 1.012 1209 F CA -0.214 57.773 58.000 -0.021 0.000 0.847 1209 F CB 0.773 39.759 39.000 -0.023 0.000 2.046 1209 F HN 0.179 nan 8.300 nan 0.000 0.454 1210 G N 2.011 110.652 108.800 -0.265 0.000 3.444 1210 G HA2 0.429 4.388 3.960 -0.001 0.000 0.315 1210 G HA3 0.429 4.388 3.960 -0.001 0.000 0.315 1210 G C -1.089 173.783 174.900 -0.047 0.000 1.079 1210 G CA 0.001 44.953 45.100 -0.247 0.000 1.500 1210 G HN 0.505 nan 8.290 nan 0.000 0.518 1211 V N 2.049 121.955 119.914 -0.013 0.000 2.157 1211 V HA 0.336 4.455 4.120 -0.001 0.000 0.241 1211 V C -0.711 175.366 176.094 -0.028 0.000 1.349 1211 V CA -0.241 62.057 62.300 -0.003 0.000 1.319 1211 V CB -0.281 31.544 31.823 0.004 0.000 1.421 1211 V HN 0.533 nan 8.190 nan 0.000 0.501 1212 D N 2.427 122.807 120.400 -0.032 0.000 2.964 1212 D HA 0.360 4.999 4.640 -0.001 0.000 0.234 1212 D C 1.066 177.346 176.300 -0.032 0.000 1.223 1212 D CA 0.176 54.153 54.000 -0.039 0.000 0.889 1212 D CB 2.432 43.200 40.800 -0.053 0.000 1.609 1212 D HN 0.371 nan 8.370 nan 0.000 0.523 1213 S N 2.243 117.924 115.700 -0.032 0.000 2.359 1213 S HA -0.224 4.245 4.470 -0.001 0.000 0.224 1213 S C 1.994 176.578 174.600 -0.026 0.000 1.035 1213 S CA 1.598 59.780 58.200 -0.030 0.000 1.018 1213 S CB -0.547 62.636 63.200 -0.029 0.000 0.876 1213 S HN 0.367 nan 8.310 nan 0.000 0.448 1214 S N 1.241 116.926 115.700 -0.026 0.000 2.382 1214 S HA -0.060 4.409 4.470 -0.001 0.000 0.228 1214 S C 2.133 176.721 174.600 -0.019 0.000 1.027 1214 S CA 1.259 59.446 58.200 -0.023 0.000 0.991 1214 S CB -0.417 62.767 63.200 -0.027 0.000 0.823 1214 S HN 0.548 nan 8.310 nan 0.000 0.469 1215 R N 0.538 121.023 120.500 -0.025 0.000 2.090 1215 R HA 0.023 4.362 4.340 -0.001 0.000 0.228 1215 R C 2.246 178.552 176.300 0.009 0.000 1.110 1215 R CA 1.462 57.550 56.100 -0.019 0.000 0.973 1215 R CB -0.490 29.780 30.300 -0.051 0.000 0.869 1215 R HN 0.528 nan 8.270 nan 0.000 0.440 1216 V N -2.266 117.650 119.914 0.002 0.000 2.871 1216 V HA -0.014 4.106 4.120 -0.001 0.000 0.256 1216 V C 1.449 177.538 176.094 -0.007 0.000 1.082 1216 V CA 1.291 63.594 62.300 0.005 0.000 1.105 1216 V CB -0.242 31.567 31.823 -0.022 0.000 0.713 1216 V HN 0.180 nan 8.190 nan 0.000 0.473 1217 E N 0.392 120.588 120.200 -0.006 0.000 2.106 1217 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 1217 E C 2.145 178.778 176.600 0.055 0.000 0.984 1217 E CA 1.425 57.830 56.400 0.009 0.000 0.806 1217 E CB -0.042 29.658 29.700 0.000 0.000 0.750 1217 E HN 0.558 nan 8.360 nan 0.000 0.458 1218 E N -0.038 120.190 120.200 0.048 0.000 2.285 1218 E HA -0.060 4.289 4.350 -0.001 0.000 0.194 1218 E C 1.504 178.176 176.600 0.120 0.000 0.997 1218 E CA 0.234 56.681 56.400 0.079 0.000 0.845 1218 E CB 0.142 29.863 29.700 0.035 0.000 0.782 1218 E HN 0.071 nan 8.360 nan 0.000 0.491 1219 L N -0.069 121.211 121.223 0.094 0.000 2.072 1219 L HA 0.069 4.408 4.340 -0.001 0.000 0.205 1219 L C 2.057 178.992 176.870 0.109 0.000 1.079 1219 L CA 1.629 56.532 54.840 0.104 0.000 0.752 1219 L CB -1.276 40.841 42.059 0.095 0.000 0.906 1219 L HN 0.100 nan 8.230 nan 0.000 0.436 1220 A N -1.564 121.301 122.820 0.076 0.000 1.902 1220 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 1220 A C 2.364 180.091 177.584 0.238 0.000 1.181 1220 A CA 1.630 53.715 52.037 0.080 0.000 0.623 1220 A CB -0.869 18.084 19.000 -0.079 0.000 0.818 1220 A HN 0.568 nan 8.150 nan 0.000 0.443 1221 H N -0.534 118.611 119.070 0.125 0.000 2.389 1221 H HA -0.117 4.438 4.556 -0.002 0.000 0.299 1221 H C 2.134 177.533 175.328 0.117 0.000 1.081 1221 H CA 1.866 57.989 56.048 0.125 0.000 1.345 1221 H CB -0.119 29.691 29.762 0.079 0.000 1.393 1221 H HN 0.689 nan 8.280 nan 0.000 0.520 1222 Q N 0.156 120.066 119.800 0.183 0.000 2.124 1222 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 1222 Q C 2.053 178.103 176.000 0.083 0.000 0.977 1222 Q CA 1.394 57.272 55.803 0.125 0.000 0.850 1222 Q CB -0.033 28.787 28.738 0.137 0.000 0.901 1222 Q HN 0.501 nan 8.270 nan 0.000 0.429 1223 A N -0.032 122.873 122.820 0.140 0.000 2.218 1223 A HA 0.408 4.728 4.320 -0.001 0.000 0.209 1223 A C 0.865 178.591 177.584 0.238 0.000 1.168 1223 A CA 0.462 52.621 52.037 0.204 0.000 0.804 1223 A CB -0.158 19.015 19.000 0.288 0.000 0.834 1223 A HN 0.422 nan 8.150 nan 0.000 0.482 1224 A N 0.545 123.439 122.820 0.123 0.000 2.386 1224 A HA 0.389 4.708 4.320 -0.001 0.000 0.248 1224 A C 0.354 177.919 177.584 -0.031 0.000 1.082 1224 A CA -0.386 51.666 52.037 0.025 0.000 0.789 1224 A CB 0.037 19.011 19.000 -0.044 0.000 1.025 1224 A HN 0.468 nan 8.150 nan 0.000 0.490 1225 N N 0.598 119.274 118.700 -0.040 0.000 2.479 1225 N HA 0.409 5.149 4.740 -0.001 0.000 0.285 1225 N C -1.116 174.355 175.510 -0.064 0.000 1.075 1225 N CA -0.320 52.694 53.050 -0.061 0.000 0.967 1225 N CB 0.843 39.292 38.487 -0.063 0.000 1.137 1225 N HN 0.892 nan 8.380 nan 0.000 0.472 1226 L N 2.142 123.334 121.223 -0.053 0.000 2.262 1226 L HA -0.153 4.186 4.340 -0.001 0.000 0.667 1226 L C -1.183 175.659 176.870 -0.047 0.000 1.023 1226 L CA 0.279 55.103 54.840 -0.027 0.000 1.375 1226 L CB -0.554 41.506 42.059 0.002 0.000 2.104 1226 L HN 0.645 nan 8.230 nan 0.000 0.981 1227 K N 3.080 123.458 120.400 -0.035 0.000 2.109 1227 K HA 0.841 5.161 4.320 -0.001 0.000 0.243 1227 K C 1.272 177.987 176.600 0.191 0.000 1.006 1227 K CA 0.010 56.296 56.287 -0.001 0.000 0.917 1227 K CB 0.928 33.429 32.500 0.002 0.000 1.081 1227 K HN 1.068 nan 8.250 nan 0.000 0.468 1228 G N -0.151 108.914 108.800 0.441 0.000 2.159 1228 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.256 1228 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.256 1228 G C 0.250 175.242 174.900 0.152 0.000 0.977 1228 G CA 0.947 46.176 45.100 0.215 0.000 0.652 1228 G HN 0.737 nan 8.290 nan 0.000 0.531 1229 T N -0.581 114.103 114.554 0.217 0.000 2.853 1229 T HA 0.617 4.966 4.350 -0.001 0.000 0.311 1229 T C -1.608 173.217 174.700 0.208 0.000 1.307 1229 T CA -0.625 61.561 62.100 0.143 0.000 1.019 1229 T CB 1.400 70.329 68.868 0.102 0.000 1.264 1229 T HN 0.399 nan 8.240 nan 0.000 0.497 1230 L N 3.356 124.659 121.223 0.134 0.000 2.346 1230 L HA 0.602 4.941 4.340 -0.001 0.000 0.274 1230 L C -0.373 176.561 176.870 0.107 0.000 1.007 1230 L CA -0.868 54.054 54.840 0.137 0.000 0.818 1230 L CB 1.515 43.623 42.059 0.081 0.000 1.284 1230 L HN 0.733 nan 8.230 nan 0.000 0.424 1231 L N 5.567 126.864 121.223 0.123 0.000 2.462 1231 L HA 0.271 4.610 4.340 -0.001 0.000 0.272 1231 L C 0.369 177.273 176.870 0.058 0.000 1.166 1231 L CA 0.466 55.368 54.840 0.102 0.000 0.880 1231 L CB 0.036 42.178 42.059 0.139 0.000 1.142 1231 L HN 0.754 nan 8.230 nan 0.000 0.473 1232 R N 4.228 124.759 120.500 0.051 0.000 2.912 1232 R HA 0.796 5.135 4.340 -0.001 0.000 0.262 1232 R C 0.435 176.755 176.300 0.034 0.000 1.057 1232 R CA -0.330 55.790 56.100 0.033 0.000 0.981 1232 R CB 0.848 31.165 30.300 0.028 0.000 1.201 1232 R HN 0.527 nan 8.270 nan 0.000 0.484 1233 A N 0.925 123.761 122.820 0.026 0.000 1.978 1233 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 1233 A C 1.604 179.202 177.584 0.023 0.000 1.170 1233 A CA 1.709 53.763 52.037 0.029 0.000 0.636 1233 A CB -0.578 18.435 19.000 0.021 0.000 0.810 1233 A HN 0.853 nan 8.150 nan 0.000 0.448 1234 E N 0.677 120.887 120.200 0.016 0.000 2.153 1234 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 1234 E C 1.440 178.055 176.600 0.026 0.000 0.988 1234 E CA 1.337 57.743 56.400 0.011 0.000 0.811 1234 E CB -0.221 29.484 29.700 0.009 0.000 0.746 1234 E HN 0.596 nan 8.360 nan 0.000 0.466 1235 D N -0.305 120.118 120.400 0.038 0.000 2.144 1235 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 1235 D C 1.960 178.292 176.300 0.054 0.000 0.978 1235 D CA 0.765 54.794 54.000 0.048 0.000 0.833 1235 D CB -0.154 40.680 40.800 0.056 0.000 0.961 1235 D HN 0.063 nan 8.370 nan 0.000 0.470 1236 V N 1.687 121.634 119.914 0.054 0.000 2.358 1236 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 1236 V C 2.613 178.720 176.094 0.022 0.000 1.047 1236 V CA 1.690 64.026 62.300 0.059 0.000 1.035 1236 V CB -0.834 31.038 31.823 0.082 0.000 0.658 1236 V HN 0.162 nan 8.190 nan 0.000 0.452 1237 A N -0.041 122.781 122.820 0.003 0.000 1.940 1237 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 1237 A C 1.995 179.591 177.584 0.021 0.000 1.176 1237 A CA 2.127 54.137 52.037 -0.045 0.000 0.631 1237 A CB -0.642 18.326 19.000 -0.052 0.000 0.814 1237 A HN 0.550 nan 8.150 nan 0.000 0.446 1238 D N -0.013 120.423 120.400 0.060 0.000 2.117 1238 D HA -0.063 4.577 4.640 -0.001 0.000 0.197 1238 D C 2.233 178.617 176.300 0.140 0.000 0.987 1238 D CA 1.513 55.583 54.000 0.117 0.000 0.829 1238 D CB -0.397 40.460 40.800 0.094 0.000 0.961 1238 D HN 0.448 nan 8.370 nan 0.000 0.460 1239 A N 0.602 123.483 122.820 0.101 0.000 1.898 1239 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 1239 A C 2.540 180.201 177.584 0.129 0.000 1.181 1239 A CA 1.046 53.161 52.037 0.131 0.000 0.620 1239 A CB -0.645 18.415 19.000 0.099 0.000 0.819 1239 A HN 0.138 nan 8.150 nan 0.000 0.442 1240 V N -0.050 119.870 119.914 0.011 0.000 2.343 1240 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 1240 V C 3.036 179.182 176.094 0.087 0.000 1.051 1240 V CA 1.875 64.112 62.300 -0.105 0.000 1.036 1240 V CB -1.264 30.250 31.823 -0.515 0.000 0.654 1240 V HN 0.597 nan 8.190 nan 0.000 0.451 1241 A N -0.742 122.223 122.820 0.241 0.000 1.933 1241 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 1241 A C 2.162 179.833 177.584 0.145 0.000 1.175 1241 A CA 2.040 54.256 52.037 0.298 0.000 0.628 1241 A CB -0.749 18.513 19.000 0.436 0.000 0.814 1241 A HN 0.654 nan 8.150 nan 0.000 0.444 1242 Y N 0.628 120.965 120.300 0.061 0.000 2.097 1242 Y HA -0.183 4.366 4.550 -0.002 0.000 0.282 1242 Y C 1.883 177.780 175.900 -0.005 0.000 1.152 1242 Y CA 1.984 60.095 58.100 0.018 0.000 1.136 1242 Y CB -0.494 37.981 38.460 0.024 0.000 0.975 1242 Y HN 0.202 nan 8.280 nan 0.000 0.498 1243 L N -0.233 120.864 121.223 -0.211 0.000 2.141 1243 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 1243 L C 2.701 179.444 176.870 -0.211 0.000 1.094 1243 L CA 0.982 55.651 54.840 -0.285 0.000 0.763 1243 L CB -0.834 41.170 42.059 -0.092 0.000 0.908 1243 L HN 0.357 nan 8.230 nan 0.000 0.437 1244 A N -0.050 122.688 122.820 -0.137 0.000 1.968 1244 A HA 0.133 4.452 4.320 -0.001 0.000 0.217 1244 A C 1.545 179.010 177.584 -0.198 0.000 1.169 1244 A CA 1.100 53.052 52.037 -0.142 0.000 0.638 1244 A CB -0.737 18.186 19.000 -0.127 0.000 0.812 1244 A HN 0.369 nan 8.150 nan 0.000 0.446 1245 G N -1.462 107.213 108.800 -0.208 0.000 2.531 1245 G HA2 0.373 4.332 3.960 -0.001 0.000 0.281 1245 G HA3 0.373 4.332 3.960 -0.001 0.000 0.281 1245 G C -0.225 174.571 174.900 -0.173 0.000 1.382 1245 G CA 0.058 45.043 45.100 -0.192 0.000 1.045 1245 G HN 0.090 nan 8.290 nan 0.000 0.533 1246 D N -0.565 119.753 120.400 -0.137 0.000 2.340 1246 D HA -0.032 4.607 4.640 -0.001 0.000 0.220 1246 D C 1.936 178.182 176.300 -0.089 0.000 1.039 1246 D CA 0.366 54.303 54.000 -0.105 0.000 0.866 1246 D CB 0.329 41.081 40.800 -0.080 0.000 0.913 1246 D HN 0.755 nan 8.370 nan 0.000 0.523 1247 E N 0.425 120.569 120.200 -0.095 0.000 2.494 1247 E HA -0.027 4.322 4.350 -0.001 0.000 0.193 1247 E C 0.385 176.936 176.600 -0.081 0.000 1.074 1247 E CA 0.178 56.558 56.400 -0.034 0.000 0.867 1247 E CB 0.028 29.751 29.700 0.037 0.000 0.924 1247 E HN 0.013 nan 8.360 nan 0.000 0.502 1248 S N 0.550 116.093 115.700 -0.261 0.000 2.809 1248 S HA 0.171 4.640 4.470 -0.001 0.000 0.248 1248 S C 0.845 175.344 174.600 -0.168 0.000 1.071 1248 S CA -0.595 57.387 58.200 -0.364 0.000 1.059 1248 S CB 0.446 63.134 63.200 -0.854 0.000 0.923 1248 S HN 0.203 nan 8.310 nan 0.000 0.516 1249 K N 0.088 120.447 120.400 -0.069 0.000 2.515 1249 K HA 0.053 4.372 4.320 -0.001 0.000 0.196 1249 K C 0.602 177.232 176.600 0.049 0.000 1.038 1249 K CA 0.859 57.131 56.287 -0.025 0.000 0.967 1249 K CB -0.578 31.922 32.500 0.000 0.000 0.780 1249 K HN 0.496 nan 8.250 nan 0.000 0.483 1250 Y N 0.373 120.642 120.300 -0.051 0.000 2.660 1250 Y HA 0.335 4.884 4.550 -0.001 0.000 0.254 1250 Y C -0.783 175.101 175.900 -0.026 0.000 1.176 1250 Y CA -1.079 57.002 58.100 -0.031 0.000 1.195 1250 Y CB 1.091 39.541 38.460 -0.016 0.000 1.190 1250 Y HN -0.188 nan 8.280 nan 0.000 0.535 1251 V N 1.055 120.941 119.914 -0.047 0.000 2.348 1251 V HA 0.470 4.589 4.120 -0.001 0.000 0.270 1251 V C -0.103 175.929 176.094 -0.104 0.000 1.037 1251 V CA -0.230 62.040 62.300 -0.049 0.000 0.872 1251 V CB 0.961 32.761 31.823 -0.038 0.000 1.002 1251 V HN 0.205 nan 8.190 nan 0.000 0.464 1252 S N 3.136 118.776 115.700 -0.101 0.000 2.536 1252 S HA 0.667 5.136 4.470 -0.001 0.000 0.271 1252 S C 0.516 175.091 174.600 -0.042 0.000 1.134 1252 S CA 0.404 58.553 58.200 -0.086 0.000 0.897 1252 S CB 1.665 64.782 63.200 -0.138 0.000 1.094 1252 S HN 1.773 nan 8.310 nan 0.000 0.473 1253 G N 1.747 110.543 108.800 -0.006 0.000 2.143 1253 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.248 1253 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.248 1253 G C -0.259 174.658 174.900 0.029 0.000 0.991 1253 G CA 0.496 45.608 45.100 0.020 0.000 0.689 1253 G HN 1.002 nan 8.290 nan 0.000 0.522 1254 L N 0.770 122.013 121.223 0.034 0.000 2.305 1254 L HA 0.705 5.044 4.340 -0.001 0.000 0.281 1254 L C 0.067 176.974 176.870 0.062 0.000 1.085 1254 L CA -1.138 53.728 54.840 0.044 0.000 0.813 1254 L CB 1.215 43.310 42.059 0.060 0.000 1.157 1254 L HN 0.117 nan 8.230 nan 0.000 0.436 1255 N N 5.171 123.897 118.700 0.043 0.000 2.558 1255 N HA 0.168 4.907 4.740 -0.001 0.000 0.233 1255 N C -1.039 174.504 175.510 0.056 0.000 1.038 1255 N CA -0.124 52.960 53.050 0.057 0.000 0.934 1255 N CB 0.286 38.783 38.487 0.017 0.000 1.175 1255 N HN 0.742 nan 8.380 nan 0.000 0.512 1256 L N 4.773 126.054 121.223 0.097 0.000 2.385 1256 L HA 0.297 4.636 4.340 -0.001 0.000 0.285 1256 L C -0.570 176.372 176.870 0.119 0.000 1.125 1256 L CA -0.554 54.346 54.840 0.101 0.000 0.890 1256 L CB 0.326 42.463 42.059 0.130 0.000 1.251 1256 L HN 0.158 nan 8.230 nan 0.000 0.445 1257 V N 6.606 126.584 119.914 0.107 0.000 2.508 1257 V HA 0.135 4.254 4.120 -0.001 0.000 0.281 1257 V C 0.523 176.699 176.094 0.137 0.000 1.041 1257 V CA 0.098 62.497 62.300 0.166 0.000 1.016 1257 V CB 1.212 33.136 31.823 0.170 0.000 0.984 1257 V HN 0.542 nan 8.190 nan 0.000 0.478 1258 I N 5.259 125.923 120.570 0.156 0.000 2.621 1258 I HA 0.360 4.529 4.170 -0.001 0.000 0.276 1258 I C -0.127 176.085 176.117 0.158 0.000 1.118 1258 I CA -0.135 61.243 61.300 0.131 0.000 1.159 1258 I CB 0.867 38.939 38.000 0.120 0.000 1.357 1258 I HN 0.737 nan 8.210 nan 0.000 0.513 1259 D N 2.668 123.152 120.400 0.140 0.000 2.562 1259 D HA 0.093 4.733 4.640 -0.001 0.000 0.246 1259 D C 1.152 177.457 176.300 0.009 0.000 1.347 1259 D CA 0.041 54.109 54.000 0.115 0.000 0.800 1259 D CB 0.587 41.477 40.800 0.150 0.000 1.111 1259 D HN 0.511 nan 8.370 nan 0.000 0.508 1260 G N 0.575 109.399 108.800 0.040 0.000 2.233 1260 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.270 1260 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.270 1260 G C 1.267 176.165 174.900 -0.002 0.000 1.011 1260 G CA 0.830 45.938 45.100 0.014 0.000 0.762 1260 G HN 1.475 nan 8.290 nan 0.000 0.511 1261 G N -1.979 106.832 108.800 0.019 0.000 2.176 1261 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.253 1261 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.253 1261 G C 0.918 175.818 174.900 0.001 0.000 0.979 1261 G CA 1.292 46.401 45.100 0.014 0.000 0.641 1261 G HN 1.581 nan 8.290 nan 0.000 0.530 1262 Y N 2.153 122.349 120.300 -0.173 0.000 2.139 1262 Y HA -0.216 4.333 4.550 -0.001 0.000 0.282 1262 Y C 2.953 178.798 175.900 -0.092 0.000 1.179 1262 Y CA 3.369 61.324 58.100 -0.241 0.000 1.161 1262 Y CB -0.219 37.898 38.460 -0.571 0.000 0.970 1262 Y HN 0.551 nan 8.280 nan 0.000 0.511 1263 T N -2.104 112.499 114.554 0.083 0.000 3.148 1263 T HA 0.067 4.416 4.350 -0.001 0.000 0.253 1263 T C 1.459 176.195 174.700 0.061 0.000 1.134 1263 T CA 0.011 62.167 62.100 0.093 0.000 1.051 1263 T CB -0.179 68.895 68.868 0.343 0.000 0.959 1263 T HN 0.157 nan 8.240 nan 0.000 0.525 1264 R N 0.933 121.437 120.500 0.007 0.000 2.323 1264 R HA 0.265 4.605 4.340 -0.001 0.000 0.198 1264 R C 0.567 176.852 176.300 -0.026 0.000 0.988 1264 R CA 0.241 56.343 56.100 0.003 0.000 1.041 1264 R CB -0.556 29.742 30.300 -0.004 0.000 0.926 1264 R HN 0.486 nan 8.270 nan 0.000 0.476 1265 T N -0.392 114.118 114.554 -0.073 0.000 2.886 1265 T HA 0.205 4.554 4.350 -0.001 0.000 0.330 1265 T C -1.929 172.699 174.700 -0.120 0.000 1.488 1265 T CA -0.823 61.232 62.100 -0.075 0.000 1.054 1265 T CB 1.352 70.174 68.868 -0.077 0.000 1.348 1265 T HN 0.017 nan 8.240 nan 0.000 0.489 1266 N N 3.230 121.891 118.700 -0.065 0.000 2.518 1266 N HA 0.433 5.172 4.740 -0.001 0.000 0.254 1266 N C -1.606 173.887 175.510 -0.028 0.000 0.979 1266 N CA -2.063 50.949 53.050 -0.062 0.000 0.930 1266 N CB 1.814 40.293 38.487 -0.014 0.000 1.152 1266 N HN 0.429 nan 8.380 nan 0.000 0.505 1267 P HA 0.129 nan 4.420 nan 0.000 0.249 1267 P C 0.838 178.143 177.300 0.008 0.000 1.229 1267 P CA 0.052 63.137 63.100 -0.027 0.000 0.788 1267 P CB 0.364 32.031 31.700 -0.057 0.000 1.072 1268 A N 0.579 123.419 122.820 0.035 0.000 1.873 1268 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 1268 A C 2.056 179.707 177.584 0.112 0.000 1.193 1268 A CA 1.485 53.561 52.037 0.065 0.000 0.629 1268 A CB -1.707 17.339 19.000 0.078 0.000 0.826 1268 A HN 0.259 nan 8.150 nan 0.000 0.447 1269 F N 0.801 120.748 119.950 -0.006 0.000 2.163 1269 F HA 0.006 4.532 4.527 -0.002 0.000 0.297 1269 F C -0.671 175.129 175.800 0.001 0.000 1.094 1269 F CA 1.274 59.274 58.000 -0.001 0.000 1.290 1269 F CB -0.600 38.399 39.000 -0.001 0.000 1.017 1269 F HN 0.171 nan 8.300 nan 0.000 0.483 1270 P HA -0.167 nan 4.420 nan 0.000 0.216 1270 P C 1.460 178.645 177.300 -0.193 0.000 1.153 1270 P CA 2.511 65.469 63.100 -0.236 0.000 0.858 1270 P CB -0.216 31.429 31.700 -0.091 0.000 0.789 1271 T N -0.839 113.653 114.554 -0.104 0.000 2.812 1271 T HA -0.013 4.336 4.350 -0.001 0.000 0.264 1271 T C 1.285 175.948 174.700 -0.062 0.000 1.042 1271 T CA 1.222 63.288 62.100 -0.057 0.000 1.140 1271 T CB -0.721 68.137 68.868 -0.016 0.000 0.870 1271 T HN 0.047 nan 8.240 nan 0.000 0.445 1272 A N 0.650 123.426 122.820 -0.072 0.000 3.056 1272 A HA 0.621 4.940 4.320 -0.001 0.000 0.274 1272 A C 0.602 178.081 177.584 -0.176 0.000 1.661 1272 A CA -0.097 51.912 52.037 -0.047 0.000 1.363 1272 A CB -0.567 18.459 19.000 0.044 0.000 1.139 1272 A HN 0.388 nan 8.150 nan 0.000 0.598 1273 L N -0.654 120.463 121.223 -0.176 0.000 1.264 1273 L HA 0.125 4.464 4.340 -0.001 0.000 0.095 1273 L C 1.510 178.302 176.870 -0.130 0.000 1.410 1273 L CA 0.944 55.644 54.840 -0.233 0.000 1.187 1273 L CB -0.546 41.234 42.059 -0.464 0.000 2.452 1273 L HN 0.306 nan 8.230 nan 0.000 0.464 1274 K N -0.509 119.827 120.400 -0.106 0.000 1.975 1274 K HA 0.012 4.331 4.320 -0.001 0.000 0.217 1274 K C 2.090 178.679 176.600 -0.018 0.000 1.037 1274 K CA 2.004 58.254 56.287 -0.061 0.000 0.971 1274 K CB -0.569 31.904 32.500 -0.045 0.000 0.749 1274 K HN 0.394 nan 8.250 nan 0.000 0.444 1275 H N -0.399 118.645 119.070 -0.043 0.000 2.306 1275 H HA 0.165 4.720 4.556 -0.001 0.000 0.307 1275 H C 0.148 175.461 175.328 -0.024 0.000 1.061 1275 H CA 1.275 57.308 56.048 -0.026 0.000 1.359 1275 H CB -0.730 29.023 29.762 -0.015 0.000 1.407 1275 H HN 0.235 nan 8.280 nan 0.000 0.517 1276 G N 1.842 110.739 108.800 0.161 0.000 2.401 1276 G HA2 0.270 4.229 3.960 -0.001 0.000 0.288 1276 G HA3 0.270 4.229 3.960 -0.001 0.000 0.288 1276 G C -0.606 174.324 174.900 0.050 0.000 0.917 1276 G CA 0.032 45.178 45.100 0.076 0.000 1.610 1276 G HN 0.306 nan 8.290 nan 0.000 0.439 1277 L N 1.945 123.208 121.223 0.067 0.000 2.518 1277 L HA 0.695 5.034 4.340 -0.001 0.000 0.262 1277 L C 0.069 176.968 176.870 0.047 0.000 0.982 1277 L CA -0.243 54.623 54.840 0.043 0.000 0.873 1277 L CB 1.405 43.480 42.059 0.026 0.000 1.198 1277 L HN 0.686 nan 8.230 nan 0.000 0.427 1278 A N 0.000 122.844 122.820 0.040 0.000 2.254 1278 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 1278 A CA 0.000 nan 52.037 nan 0.000 0.836 1278 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 1278 A HN 0.000 nan 8.150 nan 0.000 0.486