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 1g4t_1_B DATA FIRST_RESID 1009 DATA SEQUENCE HHGIRMTRIS REMMKELLSV YFIMGSNNTK ADPVTVVQKA LKGGATLYQF DATA SEQUENCE REKGGDALTG EARIKFAEKA QAACREAGVP FIVNDDVELA LNLKADGIHI DATA SEQUENCE GQEDANAKEV RAAIGDMILG VSAHTMSEVK QAEEDGADYV GLGPIYPTET DATA SEQUENCE KKDTRAVQGV SLIEAVRRQG ISIPIVGIGG ITIDNAAPVI QAGADGVSMI DATA SEQUENCE SAISQAEDPE SAARKFREEI QTYKTGR 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 1009 H HA 0.000 nan 4.556 nan 0.000 0.296 1009 H C 0.000 175.135 175.328 -0.322 0.000 0.993 1009 H CA 0.000 55.929 56.048 -0.198 0.000 1.023 1009 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 1010 H N 1.925 121.095 119.070 0.167 0.000 2.700 1010 H HA 0.292 4.848 4.556 0.000 0.000 0.269 1010 H C 0.863 176.248 175.328 0.095 0.000 1.222 1010 H CA -0.109 56.001 56.048 0.102 0.000 1.254 1010 H CB 1.001 30.812 29.762 0.082 0.000 1.413 1010 H HN 0.753 nan 8.280 nan 0.000 0.507 1011 G N 2.031 110.909 108.800 0.129 0.000 2.525 1011 G HA2 0.353 4.313 3.960 0.000 0.000 0.287 1011 G HA3 0.353 4.313 3.960 0.000 0.000 0.287 1011 G C 0.476 175.419 174.900 0.071 0.000 1.350 1011 G CA -0.823 44.320 45.100 0.073 0.000 1.039 1011 G HN 0.642 nan 8.290 nan 0.000 0.513 1012 I N -1.669 118.926 120.570 0.041 0.000 2.648 1012 I HA 0.377 4.547 4.170 0.000 0.000 0.284 1012 I C 0.049 176.189 176.117 0.038 0.000 1.153 1012 I CA -0.414 60.908 61.300 0.038 0.000 1.426 1012 I CB 0.521 38.534 38.000 0.022 0.000 1.381 1012 I HN 0.191 nan 8.210 nan 0.000 0.571 1013 R N 6.014 126.538 120.500 0.040 0.000 2.368 1013 R HA 0.425 4.765 4.340 0.000 0.000 0.302 1013 R C 0.003 176.317 176.300 0.025 0.000 1.002 1013 R CA -0.826 55.295 56.100 0.036 0.000 0.929 1013 R CB 1.529 31.853 30.300 0.040 0.000 1.073 1013 R HN 0.708 nan 8.270 nan 0.000 0.464 1014 M N 0.674 120.287 119.600 0.021 0.000 2.346 1014 M HA 0.138 4.618 4.480 0.000 0.000 0.280 1014 M C 0.059 176.367 176.300 0.014 0.000 1.075 1014 M CA 0.292 55.601 55.300 0.015 0.000 0.989 1014 M CB 0.557 33.164 32.600 0.012 0.000 1.447 1014 M HN 0.560 nan 8.290 nan 0.000 0.511 1015 T N 0.311 114.875 114.554 0.017 0.000 2.885 1015 T HA 0.448 4.798 4.350 0.000 0.000 0.322 1015 T C -0.832 173.880 174.700 0.019 0.000 1.387 1015 T CA -0.619 61.491 62.100 0.016 0.000 1.041 1015 T CB 2.080 70.957 68.868 0.015 0.000 1.287 1015 T HN 0.201 nan 8.240 nan 0.000 0.491 1016 R N 1.978 122.488 120.500 0.017 0.000 2.643 1016 R HA 0.375 4.715 4.340 0.000 0.000 0.270 1016 R C 0.677 176.992 176.300 0.025 0.000 1.061 1016 R CA -0.357 55.755 56.100 0.019 0.000 1.107 1016 R CB 0.433 30.741 30.300 0.014 0.000 0.999 1016 R HN 0.614 nan 8.270 nan 0.000 0.460 1017 I N 1.909 122.497 120.570 0.031 0.000 2.815 1017 I HA -0.112 4.058 4.170 0.000 0.000 0.291 1017 I C 0.484 176.620 176.117 0.031 0.000 1.209 1017 I CA 0.463 61.784 61.300 0.035 0.000 1.431 1017 I CB 0.669 38.692 38.000 0.039 0.000 1.351 1017 I HN 0.741 nan 8.210 nan 0.000 0.585 1018 S N 6.752 122.469 115.700 0.029 0.000 2.585 1018 S HA 0.215 4.685 4.470 0.000 0.000 0.273 1018 S C 1.083 175.698 174.600 0.025 0.000 1.339 1018 S CA -0.464 57.751 58.200 0.024 0.000 1.028 1018 S CB 1.396 64.609 63.200 0.022 0.000 0.906 1018 S HN 0.780 nan 8.310 nan 0.000 0.528 1019 R N 0.775 121.289 120.500 0.024 0.000 2.096 1019 R HA -0.126 4.214 4.340 0.000 0.000 0.235 1019 R C 2.393 178.706 176.300 0.021 0.000 1.127 1019 R CA 1.814 57.929 56.100 0.026 0.000 0.968 1019 R CB -0.358 29.956 30.300 0.023 0.000 0.861 1019 R HN 0.926 nan 8.270 nan 0.000 0.440 1020 E N 0.049 120.260 120.200 0.018 0.000 2.051 1020 E HA -0.203 4.147 4.350 0.000 0.000 0.192 1020 E C 1.857 178.464 176.600 0.013 0.000 0.991 1020 E CA 1.150 57.559 56.400 0.015 0.000 0.799 1020 E CB 0.162 29.872 29.700 0.015 0.000 0.748 1020 E HN 0.134 nan 8.360 nan 0.000 0.449 1021 M N -0.159 119.451 119.600 0.016 0.000 2.175 1021 M HA -0.109 4.371 4.480 0.000 0.000 0.264 1021 M C 2.308 178.606 176.300 -0.003 0.000 1.063 1021 M CA 1.146 56.456 55.300 0.015 0.000 1.119 1021 M CB -0.834 31.784 32.600 0.030 0.000 1.377 1021 M HN 0.259 nan 8.290 nan 0.000 0.415 1022 M N 0.819 120.418 119.600 -0.002 0.000 2.117 1022 M HA -0.159 4.321 4.480 0.000 0.000 0.262 1022 M C 1.914 178.182 176.300 -0.054 0.000 1.065 1022 M CA 1.879 57.165 55.300 -0.024 0.000 1.114 1022 M CB -0.338 32.276 32.600 0.025 0.000 1.361 1022 M HN 0.088 nan 8.290 nan 0.000 0.408 1023 K N -0.414 119.973 120.400 -0.021 0.000 2.147 1023 K HA -0.163 4.157 4.320 0.000 0.000 0.205 1023 K C 1.922 178.503 176.600 -0.033 0.000 1.049 1023 K CA 1.682 57.956 56.287 -0.023 0.000 0.936 1023 K CB -0.222 32.279 32.500 0.003 0.000 0.722 1023 K HN 0.539 nan 8.250 nan 0.000 0.446 1024 E N 0.810 120.995 120.200 -0.025 0.000 2.072 1024 E HA -0.128 4.222 4.350 0.000 0.000 0.191 1024 E C 1.995 178.566 176.600 -0.048 0.000 0.985 1024 E CA 0.770 57.158 56.400 -0.020 0.000 0.801 1024 E CB -0.029 29.670 29.700 -0.002 0.000 0.750 1024 E HN 0.230 nan 8.360 nan 0.000 0.452 1025 L N 0.684 121.854 121.223 -0.088 0.000 2.131 1025 L HA -0.164 4.176 4.340 0.000 0.000 0.210 1025 L C 2.234 178.963 176.870 -0.234 0.000 1.092 1025 L CA 0.741 55.486 54.840 -0.159 0.000 0.759 1025 L CB -0.255 41.674 42.059 -0.216 0.000 0.903 1025 L HN 0.181 nan 8.230 nan 0.000 0.435 1026 L N -1.320 119.769 121.223 -0.223 0.000 2.478 1026 L HA -0.079 4.261 4.340 0.000 0.000 0.223 1026 L C 2.504 179.327 176.870 -0.079 0.000 1.140 1026 L CA -0.030 54.676 54.840 -0.222 0.000 0.842 1026 L CB -0.409 41.534 42.059 -0.192 0.000 0.953 1026 L HN 0.175 nan 8.230 nan 0.000 0.452 1027 S N -0.061 115.611 115.700 -0.046 0.000 2.414 1027 S HA -0.183 4.287 4.470 0.000 0.000 0.238 1027 S C 0.956 175.570 174.600 0.023 0.000 1.055 1027 S CA 1.281 59.485 58.200 0.007 0.000 1.174 1027 S CB -0.168 63.044 63.200 0.019 0.000 1.087 1027 S HN 0.202 nan 8.310 nan 0.000 0.428 1028 V N 1.510 121.435 119.914 0.018 0.000 2.327 1028 V HA 0.286 4.406 4.120 0.000 0.000 0.272 1028 V C -1.294 174.843 176.094 0.072 0.000 1.019 1028 V CA -0.653 61.651 62.300 0.006 0.000 0.814 1028 V CB 0.952 32.784 31.823 0.015 0.000 1.040 1028 V HN 0.439 nan 8.190 nan 0.000 0.440 1029 Y N 5.978 126.221 120.300 -0.095 0.000 2.594 1029 Y HA 0.484 5.034 4.550 0.000 0.000 0.342 1029 Y C -0.555 175.340 175.900 -0.007 0.000 1.010 1029 Y CA -2.123 55.931 58.100 -0.076 0.000 1.270 1029 Y CB 0.737 39.099 38.460 -0.164 0.000 1.125 1029 Y HN 0.539 nan 8.280 nan 0.000 0.513 1030 F N 6.766 126.819 119.950 0.171 0.000 2.427 1030 F HA 0.525 5.052 4.527 0.000 0.000 0.352 1030 F C -0.768 175.041 175.800 0.015 0.000 1.100 1030 F CA -1.353 56.689 58.000 0.070 0.000 1.191 1030 F CB 0.388 39.489 39.000 0.168 0.000 1.128 1030 F HN 0.312 nan 8.300 nan 0.000 0.533 1031 I N 7.679 127.872 120.570 -0.628 0.000 2.465 1031 I HA 0.478 4.648 4.170 0.000 0.000 0.291 1031 I C -0.566 175.038 176.117 -0.855 0.000 1.014 1031 I CA -0.653 60.193 61.300 -0.756 0.000 1.093 1031 I CB 1.929 39.583 38.000 -0.577 0.000 1.267 1031 I HN 0.621 nan 8.210 nan 0.000 0.431 1032 M N 3.727 122.957 119.600 -0.616 0.000 2.490 1032 M HA 0.598 5.078 4.480 0.000 0.000 0.286 1032 M C -1.563 174.708 176.300 -0.047 0.000 1.185 1032 M CA -0.345 54.776 55.300 -0.299 0.000 0.912 1032 M CB 2.716 35.150 32.600 -0.277 0.000 1.744 1032 M HN 0.714 nan 8.290 nan 0.000 0.494 1033 G N 0.170 108.977 108.800 0.011 0.000 2.569 1033 G HA2 0.467 4.428 3.960 0.000 0.000 0.300 1033 G HA3 0.467 4.428 3.960 0.000 0.000 0.300 1033 G C 0.480 175.457 174.900 0.129 0.000 1.269 1033 G CA -0.006 45.144 45.100 0.083 0.000 0.959 1033 G HN 0.875 nan 8.290 nan 0.000 0.478 1034 S N 0.084 115.806 115.700 0.036 0.000 2.419 1034 S HA -0.179 4.291 4.470 0.000 0.000 0.235 1034 S C 1.560 176.106 174.600 -0.090 0.000 1.019 1034 S CA 1.664 59.737 58.200 -0.211 0.000 0.982 1034 S CB -0.307 62.632 63.200 -0.435 0.000 0.789 1034 S HN 0.667 nan 8.310 nan 0.000 0.490 1035 N N 1.358 120.029 118.700 -0.048 0.000 2.362 1035 N HA 0.091 4.831 4.740 0.000 0.000 0.204 1035 N C 0.075 175.579 175.510 -0.010 0.000 1.166 1035 N CA 0.102 53.133 53.050 -0.031 0.000 0.831 1035 N CB -1.119 37.350 38.487 -0.031 0.000 1.008 1035 N HN 0.656 nan 8.380 nan 0.000 0.472 1036 N N -1.348 117.357 118.700 0.010 0.000 2.205 1036 N HA 0.041 4.781 4.740 0.000 0.000 0.201 1036 N C -0.563 174.984 175.510 0.063 0.000 1.128 1036 N CA -0.002 53.068 53.050 0.032 0.000 0.867 1036 N CB 0.768 39.276 38.487 0.034 0.000 0.996 1036 N HN 0.106 nan 8.380 nan 0.000 0.503 1037 T N -1.054 113.530 114.554 0.051 0.000 2.853 1037 T HA 0.270 4.620 4.350 0.000 0.000 0.311 1037 T C -0.428 174.289 174.700 0.029 0.000 1.307 1037 T CA -0.588 61.548 62.100 0.060 0.000 1.019 1037 T CB 1.532 70.459 68.868 0.098 0.000 1.264 1037 T HN -0.161 nan 8.240 nan 0.000 0.497 1038 K N 0.948 121.365 120.400 0.029 0.000 2.354 1038 K HA 0.459 4.779 4.320 0.000 0.000 0.194 1038 K C 0.976 177.585 176.600 0.015 0.000 1.038 1038 K CA -0.109 56.187 56.287 0.015 0.000 1.052 1038 K CB 0.503 33.012 32.500 0.015 0.000 0.861 1038 K HN 0.597 nan 8.250 nan 0.000 0.535 1039 A N 1.626 124.463 122.820 0.027 0.000 2.250 1039 A HA 0.093 4.413 4.320 0.000 0.000 0.283 1039 A C -0.580 177.018 177.584 0.024 0.000 1.206 1039 A CA -0.376 51.678 52.037 0.028 0.000 0.840 1039 A CB 0.138 19.162 19.000 0.041 0.000 1.220 1039 A HN 0.161 nan 8.150 nan 0.000 0.505 1040 D N -0.541 119.876 120.400 0.028 0.000 2.358 1040 D HA 0.297 4.937 4.640 0.000 0.000 0.258 1040 D C -1.742 174.589 176.300 0.052 0.000 1.223 1040 D CA -1.184 52.831 54.000 0.025 0.000 0.886 1040 D CB 0.815 41.634 40.800 0.032 0.000 1.120 1040 D HN 0.062 nan 8.370 nan 0.000 0.482 1041 P HA -0.227 nan 4.420 nan 0.000 0.214 1041 P C 1.440 178.900 177.300 0.267 0.000 1.169 1041 P CA 0.739 63.885 63.100 0.075 0.000 0.908 1041 P CB 0.176 31.719 31.700 -0.261 0.000 0.791 1042 V N -0.722 119.362 119.914 0.283 0.000 2.407 1042 V HA -0.247 3.873 4.120 0.000 0.000 0.248 1042 V C 2.289 178.476 176.094 0.155 0.000 1.055 1042 V CA 2.546 65.017 62.300 0.285 0.000 1.049 1042 V CB -1.811 30.145 31.823 0.222 0.000 0.662 1042 V HN 0.221 nan 8.190 nan 0.000 0.455 1043 T N -0.048 114.576 114.554 0.115 0.000 2.788 1043 T HA -0.152 4.198 4.350 0.000 0.000 0.268 1043 T C 1.951 176.702 174.700 0.086 0.000 1.044 1043 T CA 1.577 63.724 62.100 0.078 0.000 1.139 1043 T CB -0.204 68.698 68.868 0.057 0.000 0.867 1043 T HN 0.309 nan 8.240 nan 0.000 0.454 1044 V N 1.227 121.215 119.914 0.123 0.000 2.343 1044 V HA -0.140 3.980 4.120 0.000 0.000 0.247 1044 V C 2.655 178.853 176.094 0.173 0.000 1.051 1044 V CA 1.253 63.638 62.300 0.141 0.000 1.036 1044 V CB -0.706 31.240 31.823 0.205 0.000 0.654 1044 V HN 0.317 nan 8.190 nan 0.000 0.451 1045 V N -0.295 119.749 119.914 0.218 0.000 2.343 1045 V HA -0.317 3.803 4.120 0.000 0.000 0.247 1045 V C 2.470 178.593 176.094 0.047 0.000 1.051 1045 V CA 2.074 64.470 62.300 0.160 0.000 1.036 1045 V CB -0.748 31.045 31.823 -0.051 0.000 0.654 1045 V HN 0.593 nan 8.190 nan 0.000 0.451 1046 Q N -0.213 119.607 119.800 0.033 0.000 2.084 1046 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 1046 Q C 2.341 178.347 176.000 0.010 0.000 0.978 1046 Q CA 1.539 57.348 55.803 0.011 0.000 0.844 1046 Q CB -0.236 28.512 28.738 0.016 0.000 0.898 1046 Q HN 0.598 nan 8.270 nan 0.000 0.426 1047 K N 0.418 120.826 120.400 0.013 0.000 2.057 1047 K HA -0.092 4.228 4.320 0.000 0.000 0.206 1047 K C 2.140 178.717 176.600 -0.037 0.000 1.050 1047 K CA 1.065 57.348 56.287 -0.007 0.000 0.935 1047 K CB -0.158 32.339 32.500 -0.005 0.000 0.715 1047 K HN 0.141 nan 8.250 nan 0.000 0.439 1048 A N 1.410 124.185 122.820 -0.074 0.000 1.902 1048 A HA -0.136 4.184 4.320 0.000 0.000 0.217 1048 A C 2.112 179.670 177.584 -0.044 0.000 1.181 1048 A CA 1.271 53.210 52.037 -0.163 0.000 0.623 1048 A CB -0.603 18.147 19.000 -0.416 0.000 0.818 1048 A HN 0.147 nan 8.150 nan 0.000 0.443 1049 L N -0.779 120.451 121.223 0.012 0.000 2.056 1049 L HA -0.170 4.170 4.340 0.000 0.000 0.207 1049 L C 2.622 179.503 176.870 0.018 0.000 1.078 1049 L CA 1.844 56.706 54.840 0.035 0.000 0.749 1049 L CB -0.422 41.657 42.059 0.033 0.000 0.901 1049 L HN 0.445 nan 8.230 nan 0.000 0.433 1050 K N 0.353 120.757 120.400 0.006 0.000 2.103 1050 K HA -0.164 4.157 4.320 0.000 0.000 0.207 1050 K C 1.955 178.558 176.600 0.006 0.000 1.048 1050 K CA 1.498 57.787 56.287 0.005 0.000 0.930 1050 K CB -0.270 32.230 32.500 0.001 0.000 0.716 1050 K HN 0.349 nan 8.250 nan 0.000 0.444 1051 G N -0.957 107.843 108.800 0.000 0.000 2.484 1051 G HA2 0.015 3.975 3.960 0.000 0.000 0.218 1051 G HA3 0.015 3.975 3.960 0.000 0.000 0.218 1051 G C 0.871 175.784 174.900 0.022 0.000 1.130 1051 G CA 0.721 45.825 45.100 0.006 0.000 0.784 1051 G HN 0.549 nan 8.290 nan 0.000 0.543 1052 G N -1.746 107.069 108.800 0.025 0.000 2.507 1052 G HA2 0.279 4.239 3.960 0.000 0.000 0.205 1052 G HA3 0.279 4.239 3.960 0.000 0.000 0.205 1052 G C 0.350 175.279 174.900 0.047 0.000 0.996 1052 G CA 0.066 45.190 45.100 0.039 0.000 0.776 1052 G HN 1.058 nan 8.290 nan 0.000 0.532 1053 A N 0.924 123.773 122.820 0.048 0.000 2.540 1053 A HA 0.550 4.870 4.320 0.000 0.000 0.239 1053 A C 1.603 179.234 177.584 0.077 0.000 1.061 1053 A CA 1.614 53.698 52.037 0.078 0.000 0.758 1053 A CB 0.245 19.328 19.000 0.139 0.000 0.991 1053 A HN 1.342 nan 8.150 nan 0.000 0.502 1054 T N -0.089 114.497 114.554 0.054 0.000 3.060 1054 T HA 0.419 4.769 4.350 0.000 0.000 0.249 1054 T C 0.108 174.785 174.700 -0.039 0.000 1.079 1054 T CA 0.385 62.492 62.100 0.011 0.000 1.013 1054 T CB -0.234 68.624 68.868 -0.017 0.000 0.975 1054 T HN 0.690 nan 8.240 nan 0.000 0.518 1055 L N 0.172 121.386 121.223 -0.015 0.000 2.556 1055 L HA 0.637 4.977 4.340 0.000 0.000 0.257 1055 L C -2.219 174.754 176.870 0.172 0.000 0.955 1055 L CA -1.318 53.454 54.840 -0.114 0.000 0.850 1055 L CB 2.264 43.963 42.059 -0.600 0.000 1.398 1055 L HN 0.296 nan 8.230 nan 0.000 0.412 1056 Y N 2.706 123.052 120.300 0.076 0.000 2.442 1056 Y HA 0.640 5.190 4.550 0.000 0.000 0.344 1056 Y C -1.239 174.736 175.900 0.126 0.000 0.976 1056 Y CA -0.369 57.841 58.100 0.183 0.000 1.040 1056 Y CB 1.721 40.299 38.460 0.197 0.000 1.228 1056 Y HN 0.728 nan 8.280 nan 0.000 0.451 1057 Q N 6.535 125.791 119.800 -0.907 0.000 2.331 1057 Q HA 0.311 4.651 4.340 0.000 0.000 0.267 1057 Q C -1.913 173.377 176.000 -1.184 0.000 1.006 1057 Q CA -0.954 54.364 55.803 -0.809 0.000 0.818 1057 Q CB 1.275 29.756 28.738 -0.429 0.000 1.276 1057 Q HN 0.750 nan 8.270 nan 0.000 0.450 1058 F N 4.744 124.141 119.950 -0.921 0.000 2.438 1058 F HA 0.343 4.870 4.527 0.000 0.000 0.360 1058 F C -0.650 174.977 175.800 -0.288 0.000 1.118 1058 F CA -0.238 57.491 58.000 -0.452 0.000 1.164 1058 F CB 0.464 39.328 39.000 -0.227 0.000 1.131 1058 F HN 0.502 nan 8.300 nan 0.000 0.527 1059 R N 5.397 125.475 120.500 -0.704 0.000 2.468 1059 R HA 0.287 4.627 4.340 0.000 0.000 0.302 1059 R C -1.503 174.463 176.300 -0.556 0.000 1.041 1059 R CA -0.536 55.239 56.100 -0.542 0.000 0.899 1059 R CB 0.845 30.921 30.300 -0.372 0.000 1.167 1059 R HN 0.648 nan 8.270 nan 0.000 0.483 1060 E N 5.087 124.932 120.200 -0.592 0.000 2.346 1060 E HA 0.233 4.583 4.350 0.000 0.000 0.239 1060 E C -1.594 174.911 176.600 -0.158 0.000 0.943 1060 E CA -0.487 55.702 56.400 -0.352 0.000 0.751 1060 E CB 0.590 30.066 29.700 -0.374 0.000 1.241 1060 E HN 0.589 nan 8.360 nan 0.000 0.423 1061 K N 1.706 122.037 120.400 -0.115 0.000 2.533 1061 K HA 0.899 5.219 4.320 0.000 0.000 0.272 1061 K C -0.369 176.201 176.600 -0.049 0.000 0.985 1061 K CA -0.874 55.373 56.287 -0.066 0.000 0.876 1061 K CB 1.768 34.228 32.500 -0.067 0.000 1.452 1061 K HN 0.527 nan 8.250 nan 0.000 0.439 1062 G N -0.474 108.308 108.800 -0.031 0.000 2.392 1062 G HA2 0.120 4.080 3.960 0.000 0.000 0.677 1062 G HA3 0.120 4.080 3.960 0.000 0.000 0.677 1062 G C 0.480 175.371 174.900 -0.015 0.000 1.334 1062 G CA -0.288 44.797 45.100 -0.025 0.000 0.961 1062 G HN 0.869 nan 8.290 nan 0.000 0.616 1063 G N -0.270 108.523 108.800 -0.013 0.000 2.442 1063 G HA2 -0.021 3.940 3.960 0.000 0.000 0.219 1063 G HA3 -0.021 3.940 3.960 0.000 0.000 0.219 1063 G C 1.110 176.006 174.900 -0.007 0.000 1.141 1063 G CA 1.983 47.078 45.100 -0.008 0.000 0.763 1063 G HN 1.314 nan 8.290 nan 0.000 0.554 1064 D N 0.341 120.735 120.400 -0.010 0.000 2.388 1064 D HA 0.431 5.071 4.640 0.000 0.000 0.221 1064 D C 0.983 177.275 176.300 -0.012 0.000 1.133 1064 D CA 0.068 54.062 54.000 -0.010 0.000 0.831 1064 D CB -0.082 40.710 40.800 -0.013 0.000 0.962 1064 D HN 0.255 nan 8.370 nan 0.000 0.502 1065 A N 0.777 123.591 122.820 -0.009 0.000 2.386 1065 A HA 0.425 4.746 4.320 0.000 0.000 0.248 1065 A C 0.489 178.083 177.584 0.017 0.000 1.082 1065 A CA -0.484 51.551 52.037 -0.004 0.000 0.789 1065 A CB 0.345 19.339 19.000 -0.009 0.000 1.025 1065 A HN 0.333 nan 8.150 nan 0.000 0.490 1066 L N 1.266 122.513 121.223 0.039 0.000 2.452 1066 L HA 0.391 4.731 4.340 0.000 0.000 0.267 1066 L C 1.078 178.004 176.870 0.093 0.000 1.188 1066 L CA 0.072 54.953 54.840 0.068 0.000 0.821 1066 L CB 0.730 42.856 42.059 0.111 0.000 1.102 1066 L HN 0.981 nan 8.230 nan 0.000 0.470 1067 T N -1.282 113.322 114.554 0.082 0.000 2.864 1067 T HA 0.720 5.070 4.350 0.000 0.000 0.289 1067 T C 0.420 175.170 174.700 0.084 0.000 1.082 1067 T CA -0.162 61.987 62.100 0.081 0.000 1.009 1067 T CB 1.586 70.486 68.868 0.053 0.000 1.234 1067 T HN 0.963 nan 8.240 nan 0.000 0.526 1068 G N 0.880 109.725 108.800 0.075 0.000 2.627 1068 G HA2 -0.391 3.569 3.960 0.000 0.000 0.312 1068 G HA3 -0.391 3.569 3.960 0.000 0.000 0.312 1068 G C 0.780 175.725 174.900 0.075 0.000 1.299 1068 G CA 1.136 46.276 45.100 0.066 0.000 0.989 1068 G HN 1.221 nan 8.290 nan 0.000 0.547 1069 E N 0.449 120.685 120.200 0.060 0.000 2.085 1069 E HA -0.028 4.322 4.350 0.000 0.000 0.194 1069 E C 2.934 179.581 176.600 0.079 0.000 0.994 1069 E CA 1.931 58.366 56.400 0.059 0.000 0.801 1069 E CB -0.481 29.244 29.700 0.043 0.000 0.743 1069 E HN 0.889 nan 8.360 nan 0.000 0.453 1070 A N 1.562 124.432 122.820 0.083 0.000 1.940 1070 A HA -0.232 4.089 4.320 0.000 0.000 0.219 1070 A C 2.212 179.900 177.584 0.175 0.000 1.176 1070 A CA 1.719 53.818 52.037 0.103 0.000 0.631 1070 A CB -0.628 18.416 19.000 0.075 0.000 0.814 1070 A HN 0.293 nan 8.150 nan 0.000 0.446 1071 R N -0.423 120.190 120.500 0.189 0.000 2.066 1071 R HA -0.099 4.241 4.340 0.000 0.000 0.232 1071 R C 1.848 178.310 176.300 0.270 0.000 1.131 1071 R CA 1.730 58.011 56.100 0.302 0.000 0.955 1071 R CB -0.303 30.153 30.300 0.260 0.000 0.851 1071 R HN 0.420 nan 8.270 nan 0.000 0.432 1072 I N 1.542 122.199 120.570 0.145 0.000 2.226 1072 I HA -0.239 3.932 4.170 0.000 0.000 0.245 1072 I C 2.062 178.188 176.117 0.015 0.000 1.100 1072 I CA 1.391 62.722 61.300 0.052 0.000 1.374 1072 I CB -0.957 37.066 38.000 0.039 0.000 1.057 1072 I HN 0.171 nan 8.210 nan 0.000 0.413 1073 K N 0.239 120.682 120.400 0.070 0.000 2.097 1073 K HA -0.170 4.150 4.320 0.000 0.000 0.206 1073 K C 2.087 178.754 176.600 0.110 0.000 1.049 1073 K CA 1.105 57.430 56.287 0.064 0.000 0.933 1073 K CB -0.837 31.711 32.500 0.080 0.000 0.717 1073 K HN 0.231 nan 8.250 nan 0.000 0.442 1074 F N 1.907 121.875 119.950 0.030 0.000 2.146 1074 F HA -0.098 4.429 4.527 0.000 0.000 0.298 1074 F C 2.118 177.909 175.800 -0.016 0.000 1.096 1074 F CA 1.038 59.083 58.000 0.076 0.000 1.275 1074 F CB -0.643 38.481 39.000 0.208 0.000 1.008 1074 F HN -0.002 nan 8.300 nan 0.000 0.480 1075 A N 0.356 122.928 122.820 -0.414 0.000 1.883 1075 A HA -0.221 4.099 4.320 0.000 0.000 0.217 1075 A C 2.160 179.400 177.584 -0.574 0.000 1.186 1075 A CA 1.932 53.404 52.037 -0.942 0.000 0.624 1075 A CB -0.954 17.404 19.000 -1.071 0.000 0.822 1075 A HN 0.565 nan 8.150 nan 0.000 0.444 1076 E N -0.245 119.742 120.200 -0.355 0.000 2.110 1076 E HA -0.194 4.156 4.350 0.000 0.000 0.193 1076 E C 2.061 178.489 176.600 -0.286 0.000 0.988 1076 E CA 1.358 57.575 56.400 -0.305 0.000 0.804 1076 E CB -0.165 29.436 29.700 -0.165 0.000 0.745 1076 E HN 0.594 nan 8.360 nan 0.000 0.458 1077 K N 0.457 120.740 120.400 -0.194 0.000 2.097 1077 K HA -0.052 4.268 4.320 0.000 0.000 0.205 1077 K C 2.187 178.669 176.600 -0.196 0.000 1.050 1077 K CA 0.936 57.148 56.287 -0.125 0.000 0.938 1077 K CB -0.054 32.457 32.500 0.018 0.000 0.718 1077 K HN 0.035 nan 8.250 nan 0.000 0.442 1078 A N 1.315 123.947 122.820 -0.314 0.000 1.930 1078 A HA -0.223 4.097 4.320 0.000 0.000 0.217 1078 A C 2.106 179.482 177.584 -0.347 0.000 1.175 1078 A CA 1.330 53.185 52.037 -0.302 0.000 0.627 1078 A CB -0.441 18.398 19.000 -0.268 0.000 0.815 1078 A HN 0.338 nan 8.150 nan 0.000 0.443 1079 Q N -0.518 118.851 119.800 -0.719 0.000 2.124 1079 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 1079 Q C 2.157 177.902 176.000 -0.425 0.000 0.977 1079 Q CA 1.454 56.635 55.803 -1.036 0.000 0.850 1079 Q CB -0.322 27.582 28.738 -1.391 0.000 0.901 1079 Q HN 0.606 nan 8.270 nan 0.000 0.429 1080 A N 0.651 123.289 122.820 -0.303 0.000 1.933 1080 A HA -0.100 4.221 4.320 0.000 0.000 0.218 1080 A C 2.252 179.770 177.584 -0.109 0.000 1.175 1080 A CA 1.563 53.503 52.037 -0.162 0.000 0.628 1080 A CB -0.864 18.062 19.000 -0.123 0.000 0.814 1080 A HN 0.545 nan 8.150 nan 0.000 0.444 1081 A N -1.004 121.745 122.820 -0.117 0.000 1.902 1081 A HA -0.163 4.157 4.320 0.000 0.000 0.217 1081 A C 2.294 179.849 177.584 -0.048 0.000 1.181 1081 A CA 1.654 53.646 52.037 -0.075 0.000 0.623 1081 A CB -1.247 17.700 19.000 -0.088 0.000 0.818 1081 A HN 0.591 nan 8.150 nan 0.000 0.443 1082 C N -1.166 118.108 119.300 -0.044 0.000 2.429 1082 C HA -0.058 4.403 4.460 0.000 0.000 0.277 1082 C C 2.820 177.836 174.990 0.044 0.000 1.262 1082 C CA 1.207 60.252 59.018 0.044 0.000 1.733 1082 C CB -1.255 26.581 27.740 0.159 0.000 2.010 1082 C HN 0.746 nan 8.230 nan 0.000 0.483 1083 R N 1.019 121.523 120.500 0.008 0.000 2.081 1083 R HA -0.129 4.211 4.340 0.000 0.000 0.235 1083 R C 2.037 178.321 176.300 -0.027 0.000 1.131 1083 R CA 1.551 57.663 56.100 0.019 0.000 0.960 1083 R CB -0.262 30.053 30.300 0.025 0.000 0.856 1083 R HN 0.450 nan 8.270 nan 0.000 0.436 1084 E N 0.279 120.463 120.200 -0.028 0.000 2.153 1084 E HA -0.143 4.207 4.350 0.000 0.000 0.194 1084 E C 1.648 178.226 176.600 -0.037 0.000 0.988 1084 E CA 1.372 57.750 56.400 -0.036 0.000 0.811 1084 E CB -0.099 29.585 29.700 -0.026 0.000 0.746 1084 E HN 0.514 nan 8.360 nan 0.000 0.466 1085 A N -0.166 122.645 122.820 -0.015 0.000 2.178 1085 A HA 0.298 4.618 4.320 0.000 0.000 0.211 1085 A C 1.597 179.185 177.584 0.006 0.000 1.157 1085 A CA 0.940 52.977 52.037 -0.001 0.000 0.780 1085 A CB -0.084 18.928 19.000 0.020 0.000 0.828 1085 A HN 0.244 nan 8.150 nan 0.000 0.476 1086 G N -1.045 107.755 108.800 -0.000 0.000 2.198 1086 G HA2 -0.140 3.820 3.960 0.000 0.000 0.257 1086 G HA3 -0.140 3.820 3.960 0.000 0.000 0.257 1086 G C -0.063 174.957 174.900 0.199 0.000 1.042 1086 G CA 0.277 45.385 45.100 0.013 0.000 0.791 1086 G HN 0.860 nan 8.290 nan 0.000 0.502 1087 V N 0.333 120.363 119.914 0.193 0.000 2.628 1087 V HA 0.587 4.707 4.120 0.000 0.000 0.306 1087 V C -1.907 174.235 176.094 0.081 0.000 1.045 1087 V CA -1.929 60.462 62.300 0.152 0.000 0.905 1087 V CB 2.304 34.193 31.823 0.109 0.000 0.997 1087 V HN 0.103 nan 8.190 nan 0.000 0.436 1088 P HA 0.183 nan 4.420 nan 0.000 0.271 1088 P C -1.118 176.239 177.300 0.096 0.000 1.218 1088 P CA -0.066 62.924 63.100 -0.183 0.000 0.780 1088 P CB 0.305 31.750 31.700 -0.426 0.000 0.901 1089 F N 4.483 124.445 119.950 0.019 0.000 2.388 1089 F HA 0.434 4.961 4.527 0.000 0.000 0.358 1089 F C -0.898 174.943 175.800 0.069 0.000 1.122 1089 F CA -0.767 57.297 58.000 0.107 0.000 1.056 1089 F CB 0.348 39.408 39.000 0.100 0.000 1.155 1089 F HN 0.072 nan 8.300 nan 0.000 0.461 1090 I N 7.141 127.472 120.570 -0.397 0.000 2.412 1090 I HA 0.371 4.541 4.170 0.000 0.000 0.296 1090 I C -0.513 175.290 176.117 -0.522 0.000 0.987 1090 I CA -0.994 60.117 61.300 -0.314 0.000 1.180 1090 I CB 1.433 39.396 38.000 -0.061 0.000 1.340 1090 I HN 0.228 nan 8.210 nan 0.000 0.455 1091 V N 5.398 125.134 119.914 -0.297 0.000 2.435 1091 V HA 0.299 4.419 4.120 0.000 0.000 0.290 1091 V C 0.171 176.240 176.094 -0.041 0.000 1.030 1091 V CA -0.763 61.441 62.300 -0.160 0.000 0.881 1091 V CB 1.830 33.635 31.823 -0.030 0.000 0.983 1091 V HN 0.747 nan 8.190 nan 0.000 0.445 1092 N N 3.602 122.279 118.700 -0.038 0.000 2.499 1092 N HA 0.255 4.995 4.740 0.000 0.000 0.281 1092 N C 0.471 175.985 175.510 0.006 0.000 1.098 1092 N CA 0.264 53.305 53.050 -0.016 0.000 0.979 1092 N CB 0.874 39.303 38.487 -0.097 0.000 1.121 1092 N HN 0.724 nan 8.380 nan 0.000 0.466 1093 D N -0.336 120.073 120.400 0.015 0.000 3.958 1093 D HA -0.271 4.369 4.640 0.000 0.000 0.210 1093 D C -0.584 175.724 176.300 0.012 0.000 1.329 1093 D CA 1.544 55.547 54.000 0.005 0.000 2.355 1093 D CB -1.036 39.764 40.800 0.001 0.000 1.233 1093 D HN 0.670 nan 8.370 nan 0.000 0.407 1094 D N 1.315 121.735 120.400 0.034 0.000 2.367 1094 D HA 0.178 4.818 4.640 0.000 0.000 0.255 1094 D C 1.482 177.806 176.300 0.040 0.000 1.300 1094 D CA 0.056 54.084 54.000 0.046 0.000 0.959 1094 D CB 0.818 41.667 40.800 0.081 0.000 1.064 1094 D HN 0.016 nan 8.370 nan 0.000 0.509 1095 V N 4.046 123.973 119.914 0.022 0.000 2.343 1095 V HA -0.258 3.862 4.120 0.000 0.000 0.247 1095 V C 2.067 178.177 176.094 0.027 0.000 1.051 1095 V CA 1.561 63.871 62.300 0.017 0.000 1.036 1095 V CB -0.307 31.518 31.823 0.004 0.000 0.654 1095 V HN 0.432 nan 8.190 nan 0.000 0.451 1096 E N 0.150 120.367 120.200 0.029 0.000 2.077 1096 E HA -0.217 4.133 4.350 0.000 0.000 0.193 1096 E C 1.925 178.550 176.600 0.041 0.000 0.989 1096 E CA 1.110 57.528 56.400 0.031 0.000 0.800 1096 E CB -0.489 29.229 29.700 0.029 0.000 0.746 1096 E HN 0.449 nan 8.360 nan 0.000 0.452 1097 L N 0.365 121.621 121.223 0.056 0.000 2.056 1097 L HA -0.041 4.300 4.340 0.000 0.000 0.207 1097 L C 2.051 178.967 176.870 0.077 0.000 1.078 1097 L CA 1.928 56.810 54.840 0.070 0.000 0.749 1097 L CB -0.788 41.332 42.059 0.102 0.000 0.901 1097 L HN 0.118 nan 8.230 nan 0.000 0.433 1098 A N -0.599 122.265 122.820 0.073 0.000 1.933 1098 A HA -0.172 4.148 4.320 0.000 0.000 0.218 1098 A C 2.250 179.876 177.584 0.070 0.000 1.175 1098 A CA 2.053 54.136 52.037 0.078 0.000 0.628 1098 A CB -0.834 18.196 19.000 0.049 0.000 0.814 1098 A HN 0.504 nan 8.150 nan 0.000 0.444 1099 L N -0.523 120.729 121.223 0.049 0.000 2.072 1099 L HA -0.136 4.204 4.340 0.000 0.000 0.205 1099 L C 2.245 179.137 176.870 0.036 0.000 1.079 1099 L CA 0.986 55.849 54.840 0.038 0.000 0.752 1099 L CB -0.568 41.507 42.059 0.027 0.000 0.906 1099 L HN 0.345 nan 8.230 nan 0.000 0.436 1100 N N 0.272 118.993 118.700 0.036 0.000 2.188 1100 N HA -0.102 4.638 4.740 0.000 0.000 0.184 1100 N C 1.800 177.323 175.510 0.023 0.000 1.018 1100 N CA 1.223 54.288 53.050 0.026 0.000 0.858 1100 N CB -0.112 38.390 38.487 0.025 0.000 0.989 1100 N HN 0.323 nan 8.380 nan 0.000 0.426 1101 L N 0.562 121.808 121.223 0.039 0.000 2.558 1101 L HA 0.134 4.475 4.340 0.000 0.000 0.225 1101 L C 0.101 176.995 176.870 0.039 0.000 1.128 1101 L CA 0.135 54.991 54.840 0.026 0.000 0.868 1101 L CB -0.107 41.985 42.059 0.054 0.000 1.006 1101 L HN 0.051 nan 8.230 nan 0.000 0.454 1102 K N 0.123 120.558 120.400 0.058 0.000 3.239 1102 K HA -0.158 4.162 4.320 0.000 0.000 0.270 1102 K C 0.289 176.957 176.600 0.112 0.000 1.049 1102 K CA 0.275 56.600 56.287 0.063 0.000 0.769 1102 K CB -1.599 30.922 32.500 0.035 0.000 1.305 1102 K HN 0.350 nan 8.250 nan 0.000 0.469 1103 A N 0.607 123.528 122.820 0.167 0.000 2.366 1103 A HA 0.098 4.418 4.320 0.000 0.000 0.250 1103 A C 1.072 178.759 177.584 0.171 0.000 1.099 1103 A CA 0.053 52.255 52.037 0.274 0.000 0.794 1103 A CB 0.255 19.400 19.000 0.241 0.000 1.056 1103 A HN 0.331 nan 8.150 nan 0.000 0.499 1104 D N -0.280 120.225 120.400 0.175 0.000 2.348 1104 D HA 0.272 4.912 4.640 0.000 0.000 0.211 1104 D C 0.754 177.087 176.300 0.055 0.000 0.998 1104 D CA 1.497 55.557 54.000 0.100 0.000 0.873 1104 D CB 0.441 41.285 40.800 0.074 0.000 0.925 1104 D HN 0.740 nan 8.370 nan 0.000 0.524 1105 G N 0.238 109.065 108.800 0.045 0.000 2.441 1105 G HA2 0.492 4.452 3.960 0.000 0.000 0.294 1105 G HA3 0.492 4.452 3.960 0.000 0.000 0.294 1105 G C -1.960 172.952 174.900 0.021 0.000 1.393 1105 G CA -0.700 44.423 45.100 0.037 0.000 0.796 1105 G HN 0.074 nan 8.290 nan 0.000 0.494 1106 I N -0.581 120.008 120.570 0.031 0.000 2.802 1106 I HA 0.702 4.872 4.170 0.000 0.000 0.298 1106 I C -1.598 174.539 176.117 0.032 0.000 1.176 1106 I CA -1.050 60.262 61.300 0.019 0.000 1.025 1106 I CB 2.479 40.475 38.000 -0.007 0.000 1.243 1106 I HN 0.753 nan 8.210 nan 0.000 0.424 1107 H N 6.812 125.863 119.070 -0.031 0.000 2.529 1107 H HA 0.733 5.289 4.556 0.000 0.000 0.348 1107 H C -1.164 174.124 175.328 -0.067 0.000 1.079 1107 H CA -0.486 55.533 56.048 -0.047 0.000 1.198 1107 H CB 1.511 31.283 29.762 0.016 0.000 1.521 1107 H HN 0.528 nan 8.280 nan 0.000 0.514 1108 I N 1.710 121.963 120.570 -0.528 0.000 2.934 1108 I HA 0.831 5.001 4.170 0.000 0.000 0.306 1108 I C -0.261 175.693 176.117 -0.273 0.000 1.110 1108 I CA -1.152 59.991 61.300 -0.261 0.000 1.019 1108 I CB 2.382 40.270 38.000 -0.187 0.000 1.227 1108 I HN 0.671 nan 8.210 nan 0.000 0.434 1109 G N 1.671 110.418 108.800 -0.088 0.000 2.820 1109 G HA2 0.306 4.267 3.960 0.000 0.000 0.291 1109 G HA3 0.306 4.267 3.960 0.000 0.000 0.291 1109 G C 0.014 174.904 174.900 -0.017 0.000 1.323 1109 G CA -0.389 44.701 45.100 -0.018 0.000 1.055 1109 G HN 0.645 nan 8.290 nan 0.000 0.520 1110 Q N -0.420 119.401 119.800 0.035 0.000 2.364 1110 Q HA -0.045 4.295 4.340 0.000 0.000 0.207 1110 Q C 1.298 177.297 176.000 -0.002 0.000 0.970 1110 Q CA 0.913 56.728 55.803 0.020 0.000 0.888 1110 Q CB 0.261 29.034 28.738 0.059 0.000 0.951 1110 Q HN 0.578 nan 8.270 nan 0.000 0.469 1111 E N 0.285 120.482 120.200 -0.004 0.000 2.481 1111 E HA 0.109 4.459 4.350 0.000 0.000 0.198 1111 E C 0.010 176.601 176.600 -0.016 0.000 1.027 1111 E CA 0.041 56.434 56.400 -0.013 0.000 0.900 1111 E CB 0.477 30.169 29.700 -0.015 0.000 0.993 1111 E HN 0.299 nan 8.360 nan 0.000 0.482 1112 D N 0.810 121.197 120.400 -0.021 0.000 2.530 1112 D HA 0.373 5.013 4.640 0.000 0.000 0.282 1112 D C 0.294 176.576 176.300 -0.030 0.000 1.204 1112 D CA -0.556 53.429 54.000 -0.025 0.000 1.093 1112 D CB 0.534 41.315 40.800 -0.032 0.000 1.154 1112 D HN -0.044 nan 8.370 nan 0.000 0.593 1113 A N 0.610 123.411 122.820 -0.032 0.000 2.483 1113 A HA 0.006 4.326 4.320 0.000 0.000 0.238 1113 A C 0.675 178.234 177.584 -0.041 0.000 1.070 1113 A CA -0.120 51.898 52.037 -0.031 0.000 0.770 1113 A CB -0.197 18.786 19.000 -0.028 0.000 1.008 1113 A HN 0.505 nan 8.150 nan 0.000 0.497 1114 N N 1.599 120.278 118.700 -0.035 0.000 2.412 1114 N HA 0.082 4.822 4.740 0.000 0.000 0.258 1114 N C 1.261 176.741 175.510 -0.050 0.000 1.236 1114 N CA 0.544 53.570 53.050 -0.039 0.000 0.882 1114 N CB 0.899 39.368 38.487 -0.030 0.000 1.066 1114 N HN 0.638 nan 8.380 nan 0.000 0.465 1115 A N 5.381 128.164 122.820 -0.062 0.000 1.940 1115 A HA -0.187 4.133 4.320 0.000 0.000 0.219 1115 A C 2.084 179.633 177.584 -0.059 0.000 1.176 1115 A CA 1.441 53.432 52.037 -0.076 0.000 0.631 1115 A CB -0.258 18.688 19.000 -0.091 0.000 0.814 1115 A HN 0.862 nan 8.150 nan 0.000 0.446 1116 K N -0.419 119.954 120.400 -0.045 0.000 2.057 1116 K HA -0.159 4.161 4.320 0.000 0.000 0.207 1116 K C 1.966 178.548 176.600 -0.031 0.000 1.049 1116 K CA 1.618 57.884 56.287 -0.035 0.000 0.931 1116 K CB -0.195 32.288 32.500 -0.028 0.000 0.714 1116 K HN 0.655 nan 8.250 nan 0.000 0.440 1117 E N 0.436 120.618 120.200 -0.030 0.000 2.072 1117 E HA -0.145 4.205 4.350 0.000 0.000 0.191 1117 E C 2.065 178.650 176.600 -0.026 0.000 0.985 1117 E CA 1.127 57.512 56.400 -0.024 0.000 0.801 1117 E CB -0.002 29.685 29.700 -0.022 0.000 0.750 1117 E HN 0.031 nan 8.360 nan 0.000 0.452 1118 V N 1.296 121.189 119.914 -0.035 0.000 2.358 1118 V HA -0.236 3.884 4.120 0.000 0.000 0.246 1118 V C 2.366 178.439 176.094 -0.035 0.000 1.047 1118 V CA 1.781 64.058 62.300 -0.037 0.000 1.035 1118 V CB -0.455 31.335 31.823 -0.055 0.000 0.658 1118 V HN 0.117 nan 8.190 nan 0.000 0.452 1119 R N 1.183 121.659 120.500 -0.040 0.000 2.103 1119 R HA -0.169 4.171 4.340 0.000 0.000 0.242 1119 R C 2.114 178.401 176.300 -0.022 0.000 1.142 1119 R CA 2.094 58.173 56.100 -0.034 0.000 0.960 1119 R CB -0.871 29.407 30.300 -0.037 0.000 0.858 1119 R HN 0.467 nan 8.270 nan 0.000 0.439 1120 A N -0.280 122.529 122.820 -0.019 0.000 1.929 1120 A HA 0.104 4.424 4.320 0.000 0.000 0.216 1120 A C 2.297 179.876 177.584 -0.009 0.000 1.176 1120 A CA 1.373 53.403 52.037 -0.013 0.000 0.628 1120 A CB -0.799 18.193 19.000 -0.012 0.000 0.816 1120 A HN 0.470 nan 8.150 nan 0.000 0.444 1121 A N 0.425 123.239 122.820 -0.010 0.000 1.968 1121 A HA 0.032 4.352 4.320 0.000 0.000 0.217 1121 A C 1.918 179.501 177.584 -0.002 0.000 1.169 1121 A CA 1.327 53.361 52.037 -0.006 0.000 0.638 1121 A CB -0.633 18.363 19.000 -0.007 0.000 0.812 1121 A HN 0.968 nan 8.150 nan 0.000 0.446 1122 I N -4.607 115.961 120.570 -0.004 0.000 3.883 1122 I HA 0.465 4.635 4.170 0.000 0.000 0.326 1122 I C 1.145 177.265 176.117 0.005 0.000 1.283 1122 I CA 0.355 61.656 61.300 0.002 0.000 1.161 1122 I CB -0.458 37.542 38.000 -0.000 0.000 1.012 1122 I HN 0.369 nan 8.210 nan 0.000 0.421 1123 G N 2.755 111.556 108.800 0.002 0.000 2.561 1123 G HA2 -0.323 3.637 3.960 0.000 0.000 0.289 1123 G HA3 -0.323 3.637 3.960 0.000 0.000 0.289 1123 G C 0.208 175.111 174.900 0.005 0.000 1.169 1123 G CA 0.635 45.738 45.100 0.004 0.000 0.980 1123 G HN 0.475 nan 8.290 nan 0.000 0.550 1124 D N 1.795 122.202 120.400 0.011 0.000 2.424 1124 D HA 0.212 4.853 4.640 0.000 0.000 0.220 1124 D C 1.596 177.908 176.300 0.020 0.000 1.150 1124 D CA 0.509 54.517 54.000 0.013 0.000 0.831 1124 D CB -0.053 40.757 40.800 0.016 0.000 0.981 1124 D HN 0.684 nan 8.370 nan 0.000 0.500 1125 M N -0.846 118.767 119.600 0.021 0.000 2.157 1125 M HA 0.234 4.714 4.480 0.000 0.000 0.304 1125 M C 0.212 176.528 176.300 0.027 0.000 1.171 1125 M CA -0.069 55.249 55.300 0.030 0.000 1.157 1125 M CB 0.812 33.432 32.600 0.034 0.000 1.403 1125 M HN -0.302 nan 8.290 nan 0.000 0.473 1126 I N 1.790 122.383 120.570 0.038 0.000 2.618 1126 I HA 0.069 4.239 4.170 0.000 0.000 0.284 1126 I C -0.562 175.578 176.117 0.039 0.000 1.146 1126 I CA -0.118 61.216 61.300 0.057 0.000 1.425 1126 I CB 0.509 38.559 38.000 0.083 0.000 1.383 1126 I HN 0.522 nan 8.210 nan 0.000 0.562 1127 L N 7.074 128.293 121.223 -0.007 0.000 2.372 1127 L HA 0.711 5.051 4.340 0.000 0.000 0.274 1127 L C -0.151 176.507 176.870 -0.353 0.000 0.988 1127 L CA 0.083 54.850 54.840 -0.121 0.000 0.833 1127 L CB 1.435 43.423 42.059 -0.119 0.000 1.236 1127 L HN 0.543 nan 8.230 nan 0.000 0.410 1128 G N 4.094 112.565 108.800 -0.549 0.000 2.416 1128 G HA2 0.650 4.610 3.960 0.000 0.000 0.329 1128 G HA3 0.650 4.610 3.960 0.000 0.000 0.329 1128 G C -1.651 172.674 174.900 -0.959 0.000 1.173 1128 G CA -0.523 43.819 45.100 -1.263 0.000 0.929 1128 G HN 0.490 nan 8.290 nan 0.000 0.475 1129 V N 1.010 120.468 119.914 -0.759 0.000 2.638 1129 V HA 0.400 4.520 4.120 0.000 0.000 0.306 1129 V C 0.167 176.082 176.094 -0.298 0.000 1.052 1129 V CA -0.853 61.122 62.300 -0.541 0.000 0.885 1129 V CB 1.884 33.519 31.823 -0.313 0.000 0.999 1129 V HN 0.766 nan 8.190 nan 0.000 0.424 1130 S N 3.386 118.967 115.700 -0.197 0.000 2.528 1130 S HA 0.722 5.192 4.470 0.000 0.000 0.277 1130 S C 0.179 174.648 174.600 -0.219 0.000 1.297 1130 S CA -0.111 58.054 58.200 -0.057 0.000 1.052 1130 S CB 1.094 64.354 63.200 0.099 0.000 0.917 1130 S HN 1.107 nan 8.310 nan 0.000 0.492 1131 A N 2.420 124.990 122.820 -0.417 0.000 2.475 1131 A HA 0.743 5.063 4.320 0.000 0.000 0.301 1131 A C -0.729 176.453 177.584 -0.670 0.000 1.059 1131 A CA -0.744 51.064 52.037 -0.381 0.000 0.710 1131 A CB 0.874 19.775 19.000 -0.165 0.000 1.288 1131 A HN 0.951 nan 8.150 nan 0.000 0.408 1132 H N -0.183 118.879 119.070 -0.013 0.000 3.398 1132 H HA 0.283 4.839 4.556 0.000 0.000 0.260 1132 H C 0.330 175.649 175.328 -0.015 0.000 1.189 1132 H CA 0.685 56.724 56.048 -0.014 0.000 1.145 1132 H CB 0.921 30.674 29.762 -0.015 0.000 1.599 1132 H HN 0.758 nan 8.280 nan 0.000 0.615 1133 T N -3.142 111.453 114.554 0.069 0.000 2.896 1133 T HA 0.240 4.590 4.350 0.000 0.000 0.297 1133 T C 0.974 175.680 174.700 0.010 0.000 1.108 1133 T CA -0.958 61.164 62.100 0.038 0.000 1.004 1133 T CB 2.035 70.926 68.868 0.039 0.000 1.159 1133 T HN -0.033 nan 8.240 nan 0.000 0.499 1134 M N 2.309 121.912 119.600 0.006 0.000 2.108 1134 M HA -0.068 4.412 4.480 0.000 0.000 0.261 1134 M C 2.330 178.628 176.300 -0.003 0.000 1.066 1134 M CA 2.767 58.066 55.300 -0.001 0.000 1.107 1134 M CB -1.032 31.568 32.600 0.000 0.000 1.356 1134 M HN 0.875 nan 8.290 nan 0.000 0.406 1135 S N -0.643 115.058 115.700 0.001 0.000 2.368 1135 S HA -0.182 4.288 4.470 0.000 0.000 0.225 1135 S C 1.781 176.378 174.600 -0.006 0.000 1.030 1135 S CA 1.572 59.771 58.200 -0.002 0.000 0.999 1135 S CB -0.967 62.234 63.200 0.001 0.000 0.844 1135 S HN 0.703 nan 8.310 nan 0.000 0.459 1136 E N 0.838 121.037 120.200 -0.001 0.000 2.150 1136 E HA -0.042 4.308 4.350 0.000 0.000 0.193 1136 E C 2.157 178.740 176.600 -0.028 0.000 0.985 1136 E CA 1.116 57.511 56.400 -0.008 0.000 0.814 1136 E CB -0.349 29.358 29.700 0.012 0.000 0.752 1136 E HN 0.420 nan 8.360 nan 0.000 0.466 1137 V N 1.693 121.590 119.914 -0.028 0.000 2.307 1137 V HA -0.255 3.865 4.120 0.000 0.000 0.245 1137 V C 2.109 178.187 176.094 -0.028 0.000 1.045 1137 V CA 1.763 64.043 62.300 -0.034 0.000 1.024 1137 V CB -0.348 31.460 31.823 -0.025 0.000 0.651 1137 V HN 0.172 nan 8.190 nan 0.000 0.449 1138 K N -0.312 120.076 120.400 -0.019 0.000 2.097 1138 K HA -0.240 4.080 4.320 0.000 0.000 0.206 1138 K C 2.267 178.854 176.600 -0.021 0.000 1.049 1138 K CA 1.520 57.797 56.287 -0.017 0.000 0.933 1138 K CB -0.164 32.329 32.500 -0.011 0.000 0.717 1138 K HN 0.326 nan 8.250 nan 0.000 0.442 1139 Q N 0.851 120.637 119.800 -0.024 0.000 2.119 1139 Q HA -0.045 4.296 4.340 0.000 0.000 0.201 1139 Q C 1.822 177.799 176.000 -0.039 0.000 0.972 1139 Q CA 1.663 57.450 55.803 -0.027 0.000 0.847 1139 Q CB -0.170 28.554 28.738 -0.025 0.000 0.903 1139 Q HN 0.290 nan 8.270 nan 0.000 0.433 1140 A N 0.332 123.123 122.820 -0.050 0.000 1.902 1140 A HA -0.221 4.099 4.320 0.000 0.000 0.217 1140 A C 2.038 179.585 177.584 -0.062 0.000 1.181 1140 A CA 1.669 53.664 52.037 -0.071 0.000 0.623 1140 A CB -0.724 18.220 19.000 -0.092 0.000 0.818 1140 A HN 0.593 nan 8.150 nan 0.000 0.443 1141 E N -0.334 119.840 120.200 -0.044 0.000 2.051 1141 E HA -0.251 4.099 4.350 0.000 0.000 0.192 1141 E C 2.033 178.616 176.600 -0.029 0.000 0.991 1141 E CA 1.359 57.740 56.400 -0.032 0.000 0.799 1141 E CB -0.176 29.512 29.700 -0.019 0.000 0.748 1141 E HN 0.751 nan 8.360 nan 0.000 0.449 1142 E N 0.023 120.207 120.200 -0.027 0.000 2.153 1142 E HA -0.204 4.147 4.350 0.000 0.000 0.194 1142 E C 1.180 177.764 176.600 -0.027 0.000 0.988 1142 E CA 1.393 57.779 56.400 -0.023 0.000 0.811 1142 E CB 0.067 29.755 29.700 -0.020 0.000 0.746 1142 E HN 0.246 nan 8.360 nan 0.000 0.466 1143 D N -0.928 119.450 120.400 -0.036 0.000 2.348 1143 D HA 0.008 4.648 4.640 0.000 0.000 0.216 1143 D C 1.063 177.336 176.300 -0.044 0.000 0.970 1143 D CA 1.154 55.130 54.000 -0.041 0.000 0.889 1143 D CB 0.524 41.293 40.800 -0.052 0.000 0.912 1143 D HN 0.411 nan 8.370 nan 0.000 0.524 1144 G N -0.235 108.539 108.800 -0.044 0.000 2.143 1144 G HA2 -0.099 3.861 3.960 0.000 0.000 0.175 1144 G HA3 -0.099 3.861 3.960 0.000 0.000 0.175 1144 G C 0.407 175.272 174.900 -0.057 0.000 1.004 1144 G CA -0.007 45.068 45.100 -0.041 0.000 0.671 1144 G HN 0.552 nan 8.290 nan 0.000 0.512 1145 A N 0.007 122.779 122.820 -0.080 0.000 2.425 1145 A HA 0.569 4.889 4.320 0.000 0.000 0.249 1145 A C 1.104 178.641 177.584 -0.077 0.000 1.084 1145 A CA 0.696 52.660 52.037 -0.122 0.000 0.781 1145 A CB 0.375 19.273 19.000 -0.170 0.000 1.019 1145 A HN 0.181 nan 8.150 nan 0.000 0.490 1146 D N -0.677 119.680 120.400 -0.072 0.000 2.327 1146 D HA 0.148 4.788 4.640 0.000 0.000 0.205 1146 D C -0.230 176.146 176.300 0.127 0.000 0.989 1146 D CA 1.540 55.560 54.000 0.033 0.000 0.873 1146 D CB 0.160 41.008 40.800 0.079 0.000 0.955 1146 D HN 0.678 nan 8.370 nan 0.000 0.515 1147 Y N -1.184 119.116 120.300 -0.000 0.000 2.656 1147 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 1147 Y C -1.401 174.514 175.900 0.024 0.000 1.179 1147 Y CA -1.653 56.457 58.100 0.016 0.000 1.050 1147 Y CB 0.869 39.349 38.460 0.033 0.000 1.308 1147 Y HN -0.244 nan 8.280 nan 0.000 0.456 1148 V N -0.318 119.710 119.914 0.190 0.000 2.823 1148 V HA 1.020 5.140 4.120 0.000 0.000 0.312 1148 V C -0.085 176.160 176.094 0.251 0.000 1.072 1148 V CA -0.445 61.901 62.300 0.077 0.000 0.937 1148 V CB 1.478 33.299 31.823 -0.003 0.000 1.013 1148 V HN 1.483 nan 8.190 nan 0.000 0.430 1149 G N 4.014 112.935 108.800 0.201 0.000 2.384 1149 G HA2 0.642 4.602 3.960 0.000 0.000 0.316 1149 G HA3 0.642 4.602 3.960 0.000 0.000 0.316 1149 G C -0.819 174.068 174.900 -0.022 0.000 1.160 1149 G CA -0.680 44.514 45.100 0.158 0.000 0.936 1149 G HN 0.791 nan 8.290 nan 0.000 0.455 1150 L N 2.382 123.580 121.223 -0.042 0.000 2.317 1150 L HA 0.899 5.239 4.340 0.000 0.000 0.281 1150 L C 0.716 177.535 176.870 -0.086 0.000 1.024 1150 L CA -0.531 54.247 54.840 -0.102 0.000 0.810 1150 L CB 1.844 43.861 42.059 -0.069 0.000 1.240 1150 L HN 0.763 nan 8.230 nan 0.000 0.427 1151 G N 2.802 111.558 108.800 -0.073 0.000 2.317 1151 G HA2 0.253 4.213 3.960 0.000 0.000 0.293 1151 G HA3 0.253 4.213 3.960 0.000 0.000 0.293 1151 G C -3.270 171.686 174.900 0.093 0.000 1.287 1151 G CA -0.611 44.474 45.100 -0.024 0.000 0.850 1151 G HN 0.315 nan 8.290 nan 0.000 0.515 1152 P HA 0.332 nan 4.420 nan 0.000 0.276 1152 P C 0.769 178.027 177.300 -0.071 0.000 1.235 1152 P CA -0.329 62.769 63.100 -0.002 0.000 0.772 1152 P CB 1.354 33.066 31.700 0.019 0.000 0.871 1153 I N 2.147 122.613 120.570 -0.173 0.000 2.286 1153 I HA -0.082 4.088 4.170 0.000 0.000 0.245 1153 I C 0.988 176.818 176.117 -0.479 0.000 1.104 1153 I CA 1.352 62.401 61.300 -0.418 0.000 1.397 1153 I CB -1.045 36.539 38.000 -0.692 0.000 1.072 1153 I HN 0.350 nan 8.210 nan 0.000 0.417 1154 Y N -0.528 119.781 120.300 0.014 0.000 2.633 1154 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 1154 Y C -2.243 173.664 175.900 0.012 0.000 1.045 1154 Y CA -2.758 55.349 58.100 0.013 0.000 1.098 1154 Y CB 0.473 38.941 38.460 0.015 0.000 1.296 1154 Y HN -0.220 nan 8.280 nan 0.000 0.494 1155 P HA 0.027 nan 4.420 nan 0.000 0.265 1155 P C -0.556 176.796 177.300 0.086 0.000 1.193 1155 P CA 0.407 63.566 63.100 0.098 0.000 0.765 1155 P CB 0.644 32.388 31.700 0.072 0.000 0.823 1156 T N 1.031 115.618 114.554 0.056 0.000 2.982 1156 T HA 0.288 4.638 4.350 0.000 0.000 0.321 1156 T C -0.174 174.540 174.700 0.024 0.000 1.229 1156 T CA -0.484 61.642 62.100 0.043 0.000 1.044 1156 T CB 1.042 69.934 68.868 0.040 0.000 1.184 1156 T HN 0.335 nan 8.240 nan 0.000 0.477 1157 E N 1.506 121.718 120.200 0.019 0.000 2.562 1157 E HA 0.131 4.481 4.350 0.000 0.000 0.214 1157 E C 1.252 177.854 176.600 0.003 0.000 0.979 1157 E CA -0.007 56.399 56.400 0.009 0.000 1.002 1157 E CB 0.557 30.263 29.700 0.010 0.000 1.048 1157 E HN 0.639 nan 8.360 nan 0.000 0.488 1158 T N 1.310 115.867 114.554 0.004 0.000 2.788 1158 T HA -0.129 4.221 4.350 0.000 0.000 0.268 1158 T C 0.941 175.629 174.700 -0.020 0.000 1.044 1158 T CA 1.194 63.290 62.100 -0.006 0.000 1.139 1158 T CB 0.054 68.918 68.868 -0.006 0.000 0.867 1158 T HN -0.038 nan 8.240 nan 0.000 0.454 1159 K N 1.678 122.066 120.400 -0.020 0.000 2.307 1159 K HA 0.194 4.514 4.320 0.000 0.000 0.263 1159 K C 1.207 177.796 176.600 -0.018 0.000 0.973 1159 K CA -0.753 55.519 56.287 -0.026 0.000 0.846 1159 K CB 0.877 33.358 32.500 -0.031 0.000 1.100 1159 K HN -0.137 nan 8.250 nan 0.000 0.438 1160 K N 2.933 123.322 120.400 -0.019 0.000 2.076 1160 K HA -0.077 4.244 4.320 0.000 0.000 0.204 1160 K C 0.019 176.607 176.600 -0.020 0.000 1.051 1160 K CA 1.137 57.414 56.287 -0.016 0.000 0.949 1160 K CB -0.254 32.236 32.500 -0.015 0.000 0.726 1160 K HN 0.684 nan 8.250 nan 0.000 0.443 1161 D N 1.954 122.339 120.400 -0.025 0.000 2.713 1161 D HA 0.055 4.695 4.640 0.000 0.000 0.229 1161 D C -0.528 175.747 176.300 -0.042 0.000 1.136 1161 D CA -0.265 53.716 54.000 -0.032 0.000 1.010 1161 D CB 0.140 40.921 40.800 -0.033 0.000 1.084 1161 D HN 0.066 nan 8.370 nan 0.000 0.495 1162 T N -0.259 114.272 114.554 -0.038 0.000 2.943 1162 T HA 0.400 4.750 4.350 0.000 0.000 0.284 1162 T C 0.411 175.069 174.700 -0.070 0.000 1.015 1162 T CA -0.777 61.297 62.100 -0.044 0.000 1.042 1162 T CB 1.278 70.137 68.868 -0.015 0.000 1.055 1162 T HN 0.128 nan 8.240 nan 0.000 0.500 1163 R N 1.089 121.521 120.500 -0.113 0.000 2.652 1163 R HA 0.594 4.934 4.340 0.000 0.000 0.272 1163 R C 0.420 176.690 176.300 -0.050 0.000 1.162 1163 R CA -0.664 55.357 56.100 -0.132 0.000 1.199 1163 R CB 0.185 30.316 30.300 -0.281 0.000 1.166 1163 R HN 0.769 nan 8.270 nan 0.000 0.597 1164 A N 0.953 123.750 122.820 -0.038 0.000 2.540 1164 A HA 0.106 4.426 4.320 0.000 0.000 0.239 1164 A C 0.238 177.825 177.584 0.005 0.000 1.061 1164 A CA -0.294 51.736 52.037 -0.012 0.000 0.758 1164 A CB 0.165 19.160 19.000 -0.010 0.000 0.991 1164 A HN 0.404 nan 8.150 nan 0.000 0.502 1165 V N 3.118 123.037 119.914 0.009 0.000 2.599 1165 V HA 0.004 4.124 4.120 0.000 0.000 0.300 1165 V C 1.377 177.472 176.094 0.002 0.000 1.034 1165 V CA 1.355 63.661 62.300 0.010 0.000 1.115 1165 V CB 0.613 32.452 31.823 0.027 0.000 0.934 1165 V HN 1.091 nan 8.190 nan 0.000 0.485 1166 Q N 3.969 123.759 119.800 -0.017 0.000 2.164 1166 Q HA 0.411 4.751 4.340 0.000 0.000 0.226 1166 Q C 0.928 176.897 176.000 -0.051 0.000 0.813 1166 Q CA 0.260 56.050 55.803 -0.022 0.000 0.978 1166 Q CB 0.837 29.569 28.738 -0.011 0.000 1.149 1166 Q HN 0.956 nan 8.270 nan 0.000 0.489 1167 G N 1.855 110.598 108.800 -0.096 0.000 2.582 1167 G HA2 -0.384 3.577 3.960 0.000 0.000 0.288 1167 G HA3 -0.384 3.577 3.960 0.000 0.000 0.288 1167 G C 0.567 175.370 174.900 -0.161 0.000 1.247 1167 G CA 0.870 45.886 45.100 -0.140 0.000 0.972 1167 G HN 0.762 nan 8.290 nan 0.000 0.557 1168 V N -1.353 118.499 119.914 -0.102 0.000 3.444 1168 V HA 0.450 4.570 4.120 0.000 0.000 0.308 1168 V C 2.380 178.449 176.094 -0.040 0.000 1.371 1168 V CA 1.426 63.679 62.300 -0.079 0.000 1.141 1168 V CB -0.247 31.546 31.823 -0.051 0.000 1.037 1168 V HN 1.781 nan 8.190 nan 0.000 0.433 1169 S N 1.438 117.119 115.700 -0.032 0.000 2.370 1169 S HA -0.239 4.231 4.470 0.000 0.000 0.226 1169 S C 1.820 176.412 174.600 -0.014 0.000 1.033 1169 S CA 1.955 60.146 58.200 -0.015 0.000 1.011 1169 S CB -0.632 62.562 63.200 -0.009 0.000 0.852 1169 S HN 0.581 nan 8.310 nan 0.000 0.457 1170 L N 1.556 122.767 121.223 -0.019 0.000 2.072 1170 L HA 0.239 4.579 4.340 0.000 0.000 0.205 1170 L C 2.252 179.112 176.870 -0.016 0.000 1.079 1170 L CA 1.263 56.094 54.840 -0.015 0.000 0.752 1170 L CB -0.672 41.377 42.059 -0.018 0.000 0.906 1170 L HN 0.375 nan 8.230 nan 0.000 0.436 1171 I N -0.463 120.094 120.570 -0.022 0.000 2.163 1171 I HA -0.321 3.849 4.170 0.000 0.000 0.243 1171 I C 2.377 178.491 176.117 -0.005 0.000 1.085 1171 I CA 1.614 62.905 61.300 -0.015 0.000 1.347 1171 I CB -0.423 37.565 38.000 -0.021 0.000 1.044 1171 I HN 0.350 nan 8.210 nan 0.000 0.408 1172 E N 0.926 121.123 120.200 -0.005 0.000 2.051 1172 E HA -0.223 4.127 4.350 0.000 0.000 0.192 1172 E C 2.364 178.965 176.600 0.003 0.000 0.991 1172 E CA 1.342 57.743 56.400 0.002 0.000 0.799 1172 E CB -0.222 29.480 29.700 0.003 0.000 0.748 1172 E HN 0.531 nan 8.360 nan 0.000 0.449 1173 A N 1.026 123.846 122.820 0.000 0.000 1.902 1173 A HA -0.153 4.167 4.320 0.000 0.000 0.217 1173 A C 2.528 180.112 177.584 0.002 0.000 1.181 1173 A CA 1.231 53.269 52.037 0.001 0.000 0.623 1173 A CB -0.726 18.274 19.000 -0.000 0.000 0.818 1173 A HN 0.115 nan 8.150 nan 0.000 0.443 1174 V N 0.255 120.169 119.914 -0.000 0.000 2.287 1174 V HA -0.253 3.867 4.120 0.000 0.000 0.248 1174 V C 2.759 178.855 176.094 0.005 0.000 1.053 1174 V CA 2.154 64.455 62.300 0.001 0.000 1.027 1174 V CB -0.779 31.044 31.823 -0.001 0.000 0.646 1174 V HN 0.458 nan 8.190 nan 0.000 0.447 1175 R N -0.073 120.431 120.500 0.007 0.000 2.092 1175 R HA -0.017 4.324 4.340 0.000 0.000 0.231 1175 R C 2.313 178.619 176.300 0.009 0.000 1.119 1175 R CA 0.998 57.103 56.100 0.010 0.000 0.970 1175 R CB -0.723 29.584 30.300 0.012 0.000 0.864 1175 R HN 0.481 nan 8.270 nan 0.000 0.440 1176 R N 0.695 121.199 120.500 0.008 0.000 2.120 1176 R HA -0.094 4.246 4.340 0.000 0.000 0.234 1176 R C 1.900 178.204 176.300 0.007 0.000 1.123 1176 R CA 1.152 57.257 56.100 0.008 0.000 0.975 1176 R CB -0.053 30.251 30.300 0.007 0.000 0.866 1176 R HN 0.378 nan 8.270 nan 0.000 0.446 1177 Q N -0.932 118.871 119.800 0.005 0.000 2.444 1177 Q HA 0.049 4.389 4.340 0.000 0.000 0.206 1177 Q C 0.672 176.675 176.000 0.005 0.000 0.948 1177 Q CA 0.512 56.318 55.803 0.004 0.000 0.946 1177 Q CB 0.817 29.557 28.738 0.003 0.000 1.027 1177 Q HN 0.568 nan 8.270 nan 0.000 0.513 1178 G N 1.274 110.078 108.800 0.006 0.000 2.141 1178 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 1178 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 1178 G C 0.092 174.996 174.900 0.007 0.000 0.982 1178 G CA -0.264 44.841 45.100 0.007 0.000 0.662 1178 G HN 0.314 nan 8.290 nan 0.000 0.527 1179 I N 2.043 122.617 120.570 0.007 0.000 2.471 1179 I HA 0.278 4.448 4.170 0.000 0.000 0.286 1179 I C 1.555 177.678 176.117 0.011 0.000 1.079 1179 I CA 0.574 61.878 61.300 0.007 0.000 1.398 1179 I CB 1.384 39.386 38.000 0.004 0.000 1.403 1179 I HN 0.262 nan 8.210 nan 0.000 0.530 1180 S N 6.286 121.993 115.700 0.012 0.000 2.568 1180 S HA 0.240 4.710 4.470 0.000 0.000 0.232 1180 S C 0.483 175.096 174.600 0.021 0.000 0.975 1180 S CA -0.507 57.703 58.200 0.016 0.000 0.949 1180 S CB -0.149 63.060 63.200 0.015 0.000 0.829 1180 S HN 0.584 nan 8.310 nan 0.000 0.479 1181 I N 2.777 123.360 120.570 0.021 0.000 2.815 1181 I HA 0.174 4.345 4.170 0.000 0.000 0.291 1181 I C -2.498 173.648 176.117 0.048 0.000 1.209 1181 I CA -2.032 59.287 61.300 0.031 0.000 1.431 1181 I CB 0.894 38.908 38.000 0.023 0.000 1.351 1181 I HN 0.048 nan 8.210 nan 0.000 0.585 1182 P HA 0.199 nan 4.420 nan 0.000 0.267 1182 P C -1.035 176.334 177.300 0.114 0.000 1.205 1182 P CA 0.453 63.603 63.100 0.082 0.000 0.765 1182 P CB 0.382 32.141 31.700 0.099 0.000 0.828 1183 I N 2.863 123.481 120.570 0.080 0.000 2.509 1183 I HA 0.436 4.606 4.170 0.000 0.000 0.293 1183 I C -0.487 175.670 176.117 0.066 0.000 1.020 1183 I CA -0.984 60.368 61.300 0.085 0.000 1.088 1183 I CB 2.345 40.373 38.000 0.046 0.000 1.267 1183 I HN 0.051 nan 8.210 nan 0.000 0.430 1184 V N 5.334 125.303 119.914 0.091 0.000 2.588 1184 V HA 0.786 4.906 4.120 0.000 0.000 0.304 1184 V C 0.056 176.166 176.094 0.027 0.000 1.042 1184 V CA -0.167 62.165 62.300 0.054 0.000 0.877 1184 V CB 1.856 33.723 31.823 0.073 0.000 0.996 1184 V HN 0.828 nan 8.190 nan 0.000 0.425 1185 G N 5.389 114.186 108.800 -0.004 0.000 2.400 1185 G HA2 0.688 4.648 3.960 0.000 0.000 0.301 1185 G HA3 0.688 4.648 3.960 0.000 0.000 0.301 1185 G C -1.043 173.824 174.900 -0.054 0.000 1.154 1185 G CA -0.428 44.648 45.100 -0.039 0.000 0.852 1185 G HN 0.962 nan 8.290 nan 0.000 0.511 1186 I N -0.280 120.246 120.570 -0.073 0.000 2.913 1186 I HA 0.684 4.854 4.170 0.000 0.000 0.302 1186 I C -0.256 175.830 176.117 -0.052 0.000 1.246 1186 I CA -0.271 60.984 61.300 -0.076 0.000 1.010 1186 I CB 2.310 40.238 38.000 -0.121 0.000 1.259 1186 I HN 1.247 nan 8.210 nan 0.000 0.434 1187 G N 4.076 112.868 108.800 -0.012 0.000 3.152 1187 G HA2 0.398 4.358 3.960 0.000 0.000 0.666 1187 G HA3 0.398 4.358 3.960 0.000 0.000 0.666 1187 G C 0.390 175.367 174.900 0.129 0.000 1.205 1187 G CA -0.371 44.746 45.100 0.028 0.000 1.178 1187 G HN 1.836 nan 8.290 nan 0.000 0.510 1188 G N 0.433 109.313 108.800 0.135 0.000 2.203 1188 G HA2 -0.230 3.730 3.960 0.000 0.000 0.263 1188 G HA3 -0.230 3.730 3.960 0.000 0.000 0.263 1188 G C 0.627 175.685 174.900 0.262 0.000 1.012 1188 G CA 0.680 45.891 45.100 0.184 0.000 0.749 1188 G HN 1.536 nan 8.290 nan 0.000 0.512 1189 I N 1.533 122.261 120.570 0.264 0.000 2.441 1189 I HA 0.433 4.603 4.170 0.000 0.000 0.287 1189 I C 1.163 177.464 176.117 0.307 0.000 1.049 1189 I CA 0.492 61.980 61.300 0.314 0.000 1.381 1189 I CB 1.054 39.208 38.000 0.256 0.000 1.409 1189 I HN 0.342 nan 8.210 nan 0.000 0.523 1190 T N 2.285 116.992 114.554 0.256 0.000 2.888 1190 T HA 0.513 4.863 4.350 0.000 0.000 0.288 1190 T C 0.980 175.677 174.700 -0.005 0.000 1.063 1190 T CA -0.785 61.430 62.100 0.192 0.000 1.010 1190 T CB 1.451 70.322 68.868 0.005 0.000 1.214 1190 T HN 0.393 nan 8.240 nan 0.000 0.533 1191 I N 0.420 120.714 120.570 -0.460 0.000 2.361 1191 I HA -0.094 4.076 4.170 0.000 0.000 0.251 1191 I C 1.628 177.590 176.117 -0.259 0.000 1.133 1191 I CA 1.191 62.105 61.300 -0.644 0.000 1.413 1191 I CB -0.319 37.265 38.000 -0.693 0.000 1.073 1191 I HN 0.621 nan 8.210 nan 0.000 0.424 1192 D N 0.954 121.244 120.400 -0.184 0.000 2.224 1192 D HA -0.106 4.534 4.640 0.000 0.000 0.205 1192 D C 1.274 177.500 176.300 -0.123 0.000 0.965 1192 D CA 0.961 54.881 54.000 -0.133 0.000 0.852 1192 D CB -0.304 40.424 40.800 -0.120 0.000 0.947 1192 D HN 0.522 nan 8.370 nan 0.000 0.494 1193 N N -0.624 118.005 118.700 -0.119 0.000 2.200 1193 N HA 0.227 4.968 4.740 0.000 0.000 0.224 1193 N C 0.999 176.542 175.510 0.054 0.000 1.179 1193 N CA 0.128 53.104 53.050 -0.123 0.000 0.877 1193 N CB 0.206 38.427 38.487 -0.443 0.000 1.072 1193 N HN -0.053 nan 8.380 nan 0.000 0.519 1194 A N 0.676 123.530 122.820 0.056 0.000 1.897 1194 A HA 0.307 4.627 4.320 0.000 0.000 0.215 1194 A C 2.365 179.938 177.584 -0.019 0.000 1.181 1194 A CA 1.297 53.405 52.037 0.119 0.000 0.620 1194 A CB -1.012 18.121 19.000 0.222 0.000 0.821 1194 A HN 0.384 nan 8.150 nan 0.000 0.443 1195 A N 0.632 123.325 122.820 -0.212 0.000 1.903 1195 A HA -0.128 4.192 4.320 0.000 0.000 0.219 1195 A C 0.212 177.606 177.584 -0.317 0.000 1.191 1195 A CA 2.139 53.840 52.037 -0.559 0.000 0.638 1195 A CB -1.847 16.480 19.000 -1.122 0.000 0.823 1195 A HN 0.441 nan 8.150 nan 0.000 0.451 1196 P HA -0.102 nan 4.420 nan 0.000 0.219 1196 P C 1.497 178.796 177.300 -0.000 0.000 1.146 1196 P CA 1.295 64.375 63.100 -0.033 0.000 0.808 1196 P CB -0.118 31.610 31.700 0.047 0.000 0.779 1197 V N -0.447 119.476 119.914 0.015 0.000 2.358 1197 V HA -0.198 3.922 4.120 0.000 0.000 0.246 1197 V C 2.281 178.380 176.094 0.008 0.000 1.047 1197 V CA 1.471 63.774 62.300 0.005 0.000 1.035 1197 V CB -0.989 30.846 31.823 0.020 0.000 0.658 1197 V HN 0.059 nan 8.190 nan 0.000 0.452 1198 I N 0.026 120.602 120.570 0.008 0.000 2.286 1198 I HA -0.203 3.968 4.170 0.000 0.000 0.245 1198 I C 2.590 178.741 176.117 0.057 0.000 1.104 1198 I CA 1.488 62.813 61.300 0.042 0.000 1.397 1198 I CB -1.282 36.764 38.000 0.076 0.000 1.072 1198 I HN 0.426 nan 8.210 nan 0.000 0.417 1199 Q N 0.655 120.483 119.800 0.047 0.000 2.170 1199 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 1199 Q C 2.290 178.319 176.000 0.049 0.000 0.976 1199 Q CA 1.703 57.551 55.803 0.074 0.000 0.858 1199 Q CB -0.227 28.554 28.738 0.071 0.000 0.907 1199 Q HN 0.531 nan 8.270 nan 0.000 0.433 1200 A N -0.125 122.712 122.820 0.029 0.000 2.121 1200 A HA 0.105 4.425 4.320 0.000 0.000 0.218 1200 A C 1.615 179.211 177.584 0.020 0.000 1.154 1200 A CA 1.330 53.378 52.037 0.019 0.000 0.679 1200 A CB -0.175 18.827 19.000 0.003 0.000 0.795 1200 A HN 0.510 nan 8.150 nan 0.000 0.458 1201 G N -3.009 105.807 108.800 0.027 0.000 2.273 1201 G HA2 0.251 4.211 3.960 0.000 0.000 0.162 1201 G HA3 0.251 4.211 3.960 0.000 0.000 0.162 1201 G C 0.369 175.284 174.900 0.026 0.000 1.006 1201 G CA 0.072 45.188 45.100 0.027 0.000 0.704 1201 G HN 1.357 nan 8.290 nan 0.000 0.487 1202 A N 0.391 123.225 122.820 0.023 0.000 2.386 1202 A HA 0.556 4.876 4.320 0.000 0.000 0.248 1202 A C 0.924 178.527 177.584 0.031 0.000 1.082 1202 A CA 0.710 52.760 52.037 0.023 0.000 0.789 1202 A CB 0.323 19.332 19.000 0.015 0.000 1.025 1202 A HN 0.162 nan 8.150 nan 0.000 0.490 1203 D N 0.258 120.674 120.400 0.027 0.000 2.339 1203 D HA 0.299 4.939 4.640 0.000 0.000 0.217 1203 D C 0.709 177.020 176.300 0.019 0.000 1.050 1203 D CA 1.366 55.380 54.000 0.023 0.000 0.856 1203 D CB 0.564 41.372 40.800 0.013 0.000 0.922 1203 D HN 0.771 nan 8.370 nan 0.000 0.518 1204 G N 0.144 108.958 108.800 0.023 0.000 2.349 1204 G HA2 0.400 4.360 3.960 0.000 0.000 0.294 1204 G HA3 0.400 4.360 3.960 0.000 0.000 0.294 1204 G C -1.517 173.400 174.900 0.027 0.000 1.380 1204 G CA -0.435 44.680 45.100 0.025 0.000 0.811 1204 G HN 0.043 nan 8.290 nan 0.000 0.519 1205 V N -2.418 117.510 119.914 0.023 0.000 2.823 1205 V HA 0.935 5.055 4.120 0.000 0.000 0.312 1205 V C -0.108 175.956 176.094 -0.050 0.000 1.072 1205 V CA -0.539 61.760 62.300 -0.001 0.000 0.937 1205 V CB 1.442 33.286 31.823 0.035 0.000 1.013 1205 V HN 1.368 nan 8.190 nan 0.000 0.430 1206 S N 5.157 120.804 115.700 -0.088 0.000 2.536 1206 S HA 0.935 5.405 4.470 0.000 0.000 0.298 1206 S C -0.601 173.900 174.600 -0.166 0.000 1.083 1206 S CA -0.675 57.425 58.200 -0.167 0.000 0.995 1206 S CB 1.485 64.490 63.200 -0.326 0.000 1.058 1206 S HN 1.517 nan 8.310 nan 0.000 0.488 1207 M N 4.222 123.731 119.600 -0.151 0.000 2.578 1207 M HA 0.507 4.987 4.480 0.000 0.000 0.276 1207 M C -1.600 174.729 176.300 0.049 0.000 1.245 1207 M CA -0.540 54.721 55.300 -0.065 0.000 0.871 1207 M CB 0.362 32.889 32.600 -0.120 0.000 1.722 1207 M HN 0.606 nan 8.290 nan 0.000 0.473 1208 I N 0.624 121.236 120.570 0.069 0.000 4.083 1208 I HA 0.072 4.242 4.170 0.000 0.000 0.240 1208 I C 2.108 178.367 176.117 0.236 0.000 1.088 1208 I CA 1.167 62.536 61.300 0.116 0.000 1.651 1208 I CB -0.128 37.862 38.000 -0.017 0.000 1.573 1208 I HN 0.912 nan 8.210 nan 0.000 0.451 1209 S N 2.059 117.843 115.700 0.140 0.000 2.383 1209 S HA -0.150 4.320 4.470 0.000 0.000 0.229 1209 S C 2.145 176.838 174.600 0.154 0.000 1.030 1209 S CA 1.060 59.342 58.200 0.137 0.000 1.002 1209 S CB -0.693 62.560 63.200 0.088 0.000 0.829 1209 S HN 0.413 nan 8.310 nan 0.000 0.467 1210 A N 1.344 124.271 122.820 0.179 0.000 2.032 1210 A HA 0.051 4.371 4.320 0.000 0.000 0.221 1210 A C 2.159 179.875 177.584 0.219 0.000 1.165 1210 A CA 1.620 53.794 52.037 0.228 0.000 0.645 1210 A CB -0.599 18.642 19.000 0.401 0.000 0.807 1210 A HN 0.662 nan 8.150 nan 0.000 0.453 1211 I N -1.256 119.418 120.570 0.172 0.000 3.194 1211 I HA -0.086 4.084 4.170 0.000 0.000 0.271 1211 I C 2.665 178.809 176.117 0.045 0.000 1.150 1211 I CA 0.974 62.284 61.300 0.017 0.000 1.440 1211 I CB -0.143 37.638 38.000 -0.365 0.000 1.276 1211 I HN 0.420 nan 8.210 nan 0.000 0.457 1212 S N 0.581 116.425 115.700 0.240 0.000 2.419 1212 S HA -0.223 4.247 4.470 0.000 0.000 0.235 1212 S C 1.656 176.349 174.600 0.155 0.000 1.019 1212 S CA 1.240 59.613 58.200 0.288 0.000 0.982 1212 S CB -0.343 63.078 63.200 0.368 0.000 0.789 1212 S HN 0.497 nan 8.310 nan 0.000 0.490 1213 Q N 0.628 120.499 119.800 0.119 0.000 2.219 1213 Q HA 0.536 4.876 4.340 0.000 0.000 0.209 1213 Q C 0.386 176.420 176.000 0.058 0.000 0.854 1213 Q CA 0.037 55.888 55.803 0.079 0.000 0.960 1213 Q CB 0.786 29.566 28.738 0.070 0.000 1.116 1213 Q HN 0.682 nan 8.270 nan 0.000 0.500 1214 A N 0.923 123.777 122.820 0.056 0.000 2.407 1214 A HA 0.012 4.332 4.320 0.000 0.000 0.248 1214 A C 0.882 178.480 177.584 0.024 0.000 1.082 1214 A CA -0.185 51.873 52.037 0.036 0.000 0.785 1214 A CB 0.505 19.524 19.000 0.032 0.000 1.020 1214 A HN 0.370 nan 8.150 nan 0.000 0.489 1215 E N 0.274 120.484 120.200 0.015 0.000 2.153 1215 E HA -0.168 4.182 4.350 0.000 0.000 0.194 1215 E C -0.318 176.287 176.600 0.008 0.000 0.988 1215 E CA 1.195 57.602 56.400 0.011 0.000 0.811 1215 E CB 0.199 29.902 29.700 0.006 0.000 0.746 1215 E HN 0.658 nan 8.360 nan 0.000 0.466 1216 D N -0.882 119.521 120.400 0.004 0.000 2.378 1216 D HA 0.141 4.781 4.640 0.000 0.000 0.265 1216 D C -2.194 174.102 176.300 -0.007 0.000 1.229 1216 D CA -2.023 51.977 54.000 -0.001 0.000 0.914 1216 D CB 1.433 42.231 40.800 -0.004 0.000 1.140 1216 D HN -0.084 nan 8.370 nan 0.000 0.516 1217 P HA -0.135 nan 4.420 nan 0.000 0.216 1217 P C 1.210 178.477 177.300 -0.056 0.000 1.150 1217 P CA 0.859 63.931 63.100 -0.047 0.000 0.843 1217 P CB 0.545 32.213 31.700 -0.054 0.000 0.787 1218 E N -0.094 120.087 120.200 -0.032 0.000 2.051 1218 E HA -0.166 4.184 4.350 0.000 0.000 0.192 1218 E C 1.971 178.566 176.600 -0.009 0.000 0.991 1218 E CA 1.863 58.250 56.400 -0.023 0.000 0.799 1218 E CB -0.249 29.445 29.700 -0.011 0.000 0.748 1218 E HN 0.249 nan 8.360 nan 0.000 0.449 1219 S N 0.443 116.139 115.700 -0.006 0.000 2.383 1219 S HA -0.046 4.424 4.470 0.000 0.000 0.227 1219 S C 2.197 176.798 174.600 0.001 0.000 1.026 1219 S CA 0.852 59.050 58.200 -0.004 0.000 0.981 1219 S CB -0.202 62.993 63.200 -0.009 0.000 0.818 1219 S HN 0.375 nan 8.310 nan 0.000 0.472 1220 A N 2.356 125.180 122.820 0.007 0.000 1.877 1220 A HA 0.256 4.576 4.320 0.000 0.000 0.216 1220 A C 2.562 180.233 177.584 0.145 0.000 1.186 1220 A CA 1.845 53.905 52.037 0.038 0.000 0.620 1220 A CB -1.526 17.509 19.000 0.059 0.000 0.822 1220 A HN 0.849 nan 8.150 nan 0.000 0.443 1221 A N -0.434 122.443 122.820 0.097 0.000 1.902 1221 A HA -0.161 4.159 4.320 0.000 0.000 0.217 1221 A C 2.250 179.911 177.584 0.128 0.000 1.181 1221 A CA 1.773 53.879 52.037 0.114 0.000 0.623 1221 A CB -0.486 18.502 19.000 -0.020 0.000 0.818 1221 A HN 0.566 nan 8.150 nan 0.000 0.443 1222 R N -0.061 120.479 120.500 0.067 0.000 2.081 1222 R HA -0.126 4.214 4.340 0.000 0.000 0.235 1222 R C 2.043 178.378 176.300 0.058 0.000 1.131 1222 R CA 1.795 57.927 56.100 0.053 0.000 0.960 1222 R CB -0.220 30.095 30.300 0.025 0.000 0.856 1222 R HN 0.516 nan 8.270 nan 0.000 0.436 1223 K N -0.574 119.843 120.400 0.030 0.000 2.057 1223 K HA -0.132 4.188 4.320 0.000 0.000 0.207 1223 K C 1.947 178.544 176.600 -0.006 0.000 1.049 1223 K CA 1.573 57.843 56.287 -0.027 0.000 0.931 1223 K CB -0.187 32.244 32.500 -0.115 0.000 0.714 1223 K HN 0.149 nan 8.250 nan 0.000 0.440 1224 F N 1.031 120.986 119.950 0.009 0.000 2.102 1224 F HA -0.208 4.319 4.527 0.000 0.000 0.298 1224 F C 2.707 178.527 175.800 0.034 0.000 1.105 1224 F CA 1.028 59.040 58.000 0.021 0.000 1.239 1224 F CB -0.030 38.980 39.000 0.016 0.000 0.991 1224 F HN -0.074 nan 8.300 nan 0.000 0.474 1225 R N 1.029 121.669 120.500 0.232 0.000 2.083 1225 R HA -0.171 4.169 4.340 0.000 0.000 0.237 1225 R C 1.894 178.262 176.300 0.113 0.000 1.137 1225 R CA 1.926 58.111 56.100 0.143 0.000 0.951 1225 R CB -0.631 29.728 30.300 0.097 0.000 0.851 1225 R HN 0.344 nan 8.270 nan 0.000 0.434 1226 E N -0.524 119.730 120.200 0.091 0.000 2.077 1226 E HA -0.217 4.133 4.350 0.000 0.000 0.193 1226 E C 1.871 178.529 176.600 0.096 0.000 0.989 1226 E CA 1.390 57.832 56.400 0.070 0.000 0.800 1226 E CB -0.139 29.586 29.700 0.043 0.000 0.746 1226 E HN 0.349 nan 8.360 nan 0.000 0.452 1227 E N 0.989 121.257 120.200 0.114 0.000 2.051 1227 E HA -0.179 4.171 4.350 0.000 0.000 0.192 1227 E C 1.907 178.660 176.600 0.254 0.000 0.991 1227 E CA 1.024 57.527 56.400 0.173 0.000 0.799 1227 E CB -0.043 29.716 29.700 0.099 0.000 0.748 1227 E HN 0.106 nan 8.360 nan 0.000 0.449 1228 I N 1.009 121.704 120.570 0.207 0.000 2.226 1228 I HA -0.220 3.950 4.170 0.000 0.000 0.245 1228 I C 2.512 178.731 176.117 0.171 0.000 1.100 1228 I CA 1.442 62.860 61.300 0.197 0.000 1.374 1228 I CB -1.404 36.694 38.000 0.163 0.000 1.057 1228 I HN 0.379 nan 8.210 nan 0.000 0.413 1229 Q N 0.575 120.451 119.800 0.126 0.000 2.124 1229 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 1229 Q C 2.099 178.138 176.000 0.064 0.000 0.977 1229 Q CA 2.332 58.184 55.803 0.082 0.000 0.850 1229 Q CB 0.067 28.839 28.738 0.058 0.000 0.901 1229 Q HN 0.444 nan 8.270 nan 0.000 0.429 1230 T N -0.188 114.406 114.554 0.067 0.000 2.684 1230 T HA -0.174 4.176 4.350 0.000 0.000 0.267 1230 T C 1.178 175.801 174.700 -0.128 0.000 1.036 1230 T CA 1.562 63.637 62.100 -0.041 0.000 1.148 1230 T CB -0.377 68.447 68.868 -0.074 0.000 0.863 1230 T HN 0.402 nan 8.240 nan 0.000 0.436 1231 Y N 1.128 121.446 120.300 0.030 0.000 2.457 1231 Y HA 0.151 4.701 4.550 0.000 0.000 0.292 1231 Y C 2.357 178.274 175.900 0.028 0.000 1.125 1231 Y CA 0.433 58.551 58.100 0.030 0.000 1.254 1231 Y CB -0.079 38.404 38.460 0.038 0.000 1.012 1231 Y HN 0.123 nan 8.280 nan 0.000 0.555 1232 K N -0.903 119.583 120.400 0.142 0.000 2.296 1232 K HA -0.046 4.274 4.320 0.000 0.000 0.200 1232 K C 1.797 178.425 176.600 0.047 0.000 1.048 1232 K CA 1.349 57.690 56.287 0.090 0.000 0.966 1232 K CB -0.107 32.439 32.500 0.077 0.000 0.754 1232 K HN 0.174 nan 8.250 nan 0.000 0.466 1233 T N 0.320 114.887 114.554 0.022 0.000 2.857 1233 T HA -0.076 4.274 4.350 0.000 0.000 0.266 1233 T C 1.737 176.430 174.700 -0.011 0.000 1.048 1233 T CA 1.384 63.483 62.100 -0.002 0.000 1.139 1233 T CB -0.142 68.713 68.868 -0.021 0.000 0.874 1233 T HN 0.404 nan 8.240 nan 0.000 0.455 1234 G N 1.162 109.945 108.800 -0.027 0.000 3.026 1234 G HA2 0.064 4.024 3.960 0.000 0.000 0.208 1234 G HA3 0.064 4.024 3.960 0.000 0.000 0.208 1234 G C 0.628 175.534 174.900 0.011 0.000 1.169 1234 G CA -0.401 44.682 45.100 -0.028 0.000 0.788 1234 G HN 0.322 nan 8.290 nan 0.000 0.533 1235 R N 0.000 120.517 120.500 0.028 0.000 2.786 1235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1235 R CA 0.000 56.123 56.100 0.038 0.000 0.921 1235 R CB 0.000 30.326 30.300 0.044 0.000 0.687 1235 R HN 0.000 nan 8.270 nan 0.000 0.535