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 1g4e_1_B DATA FIRST_RESID 1009 DATA SEQUENCE HHGIRMTRIS REMMKELLSV YFIMGSNNTK ADPVTVVQKA LKGGATLYQF DATA SEQUENCE REKGGDALTG EARIKFAEKA QAACREAGVP FIVNDDVELA LNLKADGIHI DATA SEQUENCE GQEXANAKEV RAAIGDMILG VAAHTMSEVK QAEEDGADYV GLGPIYPXXX DATA SEQUENCE XXXTRAVQGV 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 0.000 175.142 175.328 -0.311 0.000 0.993 1009 H CA 0.000 55.929 56.048 -0.198 0.000 1.023 1009 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 1010 H N 1.949 121.117 119.070 0.164 0.000 2.746 1010 H HA 0.269 4.825 4.556 0.000 0.000 0.269 1010 H C 0.943 176.328 175.328 0.094 0.000 1.248 1010 H CA -0.066 56.044 56.048 0.102 0.000 1.258 1010 H CB 0.785 30.598 29.762 0.086 0.000 1.441 1010 H HN 0.744 nan 8.280 nan 0.000 0.508 1011 G N 1.836 110.712 108.800 0.127 0.000 2.535 1011 G HA2 0.225 4.185 3.960 0.000 0.000 0.282 1011 G HA3 0.225 4.185 3.960 0.000 0.000 0.282 1011 G C 0.156 175.100 174.900 0.073 0.000 1.350 1011 G CA -0.777 44.366 45.100 0.073 0.000 1.039 1011 G HN 0.618 nan 8.290 nan 0.000 0.509 1012 I N 0.053 120.648 120.570 0.042 0.000 2.618 1012 I HA 0.159 4.330 4.170 0.000 0.000 0.284 1012 I C 0.346 176.487 176.117 0.039 0.000 1.146 1012 I CA -0.363 60.961 61.300 0.039 0.000 1.425 1012 I CB 0.331 38.344 38.000 0.022 0.000 1.383 1012 I HN 0.310 nan 8.210 nan 0.000 0.562 1013 R N 7.654 128.179 120.500 0.043 0.000 2.297 1013 R HA 0.302 4.642 4.340 0.000 0.000 0.308 1013 R C 0.139 176.455 176.300 0.027 0.000 1.029 1013 R CA -0.696 55.428 56.100 0.039 0.000 0.929 1013 R CB 1.305 31.632 30.300 0.044 0.000 1.046 1013 R HN 0.670 nan 8.270 nan 0.000 0.461 1014 M N 0.812 120.426 119.600 0.023 0.000 2.333 1014 M HA 0.067 4.548 4.480 0.000 0.000 0.257 1014 M C 0.273 176.582 176.300 0.016 0.000 1.078 1014 M CA 0.466 55.776 55.300 0.017 0.000 1.005 1014 M CB 0.205 32.813 32.600 0.013 0.000 1.444 1014 M HN 0.669 nan 8.290 nan 0.000 0.496 1015 T N -1.752 112.814 114.554 0.019 0.000 2.853 1015 T HA 0.586 4.936 4.350 0.000 0.000 0.311 1015 T C -0.307 174.406 174.700 0.022 0.000 1.307 1015 T CA -0.951 61.159 62.100 0.018 0.000 1.019 1015 T CB 2.349 71.227 68.868 0.016 0.000 1.264 1015 T HN 0.106 nan 8.240 nan 0.000 0.497 1016 R N 0.801 121.313 120.500 0.019 0.000 2.643 1016 R HA 0.384 4.725 4.340 0.000 0.000 0.270 1016 R C 0.642 176.958 176.300 0.028 0.000 1.061 1016 R CA -0.556 55.557 56.100 0.022 0.000 1.107 1016 R CB 0.461 30.771 30.300 0.016 0.000 0.999 1016 R HN 0.692 nan 8.270 nan 0.000 0.460 1017 I N 1.784 122.374 120.570 0.034 0.000 2.872 1017 I HA -0.104 4.067 4.170 0.000 0.000 0.291 1017 I C 0.460 176.596 176.117 0.033 0.000 1.216 1017 I CA 0.413 61.736 61.300 0.038 0.000 1.424 1017 I CB 0.687 38.713 38.000 0.043 0.000 1.351 1017 I HN 0.742 nan 8.210 nan 0.000 0.592 1018 S N 6.614 122.333 115.700 0.031 0.000 2.576 1018 S HA 0.130 4.600 4.470 0.000 0.000 0.276 1018 S C 1.114 175.730 174.600 0.027 0.000 1.339 1018 S CA -0.409 57.806 58.200 0.026 0.000 1.039 1018 S CB 1.369 64.583 63.200 0.024 0.000 0.902 1018 S HN 0.868 nan 8.310 nan 0.000 0.516 1019 R N 1.179 121.693 120.500 0.025 0.000 2.091 1019 R HA -0.185 4.155 4.340 0.000 0.000 0.238 1019 R C 2.245 178.558 176.300 0.021 0.000 1.136 1019 R CA 2.004 58.120 56.100 0.026 0.000 0.959 1019 R CB -0.467 29.847 30.300 0.024 0.000 0.856 1019 R HN 0.950 nan 8.270 nan 0.000 0.437 1020 E N 0.130 120.341 120.200 0.019 0.000 2.051 1020 E HA -0.268 4.082 4.350 0.000 0.000 0.192 1020 E C 2.038 178.646 176.600 0.013 0.000 0.991 1020 E CA 1.640 58.049 56.400 0.016 0.000 0.799 1020 E CB -0.129 29.580 29.700 0.016 0.000 0.748 1020 E HN 0.419 nan 8.360 nan 0.000 0.449 1021 M N -0.180 119.430 119.600 0.017 0.000 2.175 1021 M HA -0.138 4.343 4.480 0.000 0.000 0.264 1021 M C 2.228 178.527 176.300 -0.002 0.000 1.063 1021 M CA 1.298 56.608 55.300 0.017 0.000 1.119 1021 M CB -0.009 32.611 32.600 0.032 0.000 1.377 1021 M HN 0.234 nan 8.290 nan 0.000 0.415 1022 M N 0.805 120.405 119.600 -0.001 0.000 2.117 1022 M HA -0.188 4.293 4.480 0.000 0.000 0.262 1022 M C 1.762 178.028 176.300 -0.057 0.000 1.065 1022 M CA 1.982 57.268 55.300 -0.024 0.000 1.114 1022 M CB -0.297 32.317 32.600 0.024 0.000 1.361 1022 M HN 0.152 nan 8.290 nan 0.000 0.408 1023 K N -0.431 119.955 120.400 -0.023 0.000 2.097 1023 K HA -0.170 4.150 4.320 0.000 0.000 0.206 1023 K C 1.951 178.530 176.600 -0.036 0.000 1.049 1023 K CA 1.699 57.971 56.287 -0.026 0.000 0.933 1023 K CB -0.243 32.258 32.500 0.001 0.000 0.717 1023 K HN 0.536 nan 8.250 nan 0.000 0.442 1024 E N 0.793 120.977 120.200 -0.027 0.000 2.072 1024 E HA -0.129 4.221 4.350 0.000 0.000 0.191 1024 E C 1.996 178.567 176.600 -0.050 0.000 0.985 1024 E CA 0.774 57.161 56.400 -0.020 0.000 0.801 1024 E CB -0.022 29.677 29.700 -0.001 0.000 0.750 1024 E HN 0.236 nan 8.360 nan 0.000 0.452 1025 L N 0.657 121.827 121.223 -0.089 0.000 2.141 1025 L HA -0.159 4.181 4.340 0.000 0.000 0.209 1025 L C 2.244 178.971 176.870 -0.239 0.000 1.094 1025 L CA 0.709 55.455 54.840 -0.157 0.000 0.763 1025 L CB -0.247 41.687 42.059 -0.209 0.000 0.908 1025 L HN 0.179 nan 8.230 nan 0.000 0.437 1026 L N -1.301 119.777 121.223 -0.242 0.000 2.465 1026 L HA -0.086 4.254 4.340 0.000 0.000 0.224 1026 L C 2.528 179.337 176.870 -0.103 0.000 1.145 1026 L CA 0.023 54.704 54.840 -0.264 0.000 0.834 1026 L CB -0.438 41.479 42.059 -0.236 0.000 0.944 1026 L HN 0.183 nan 8.230 nan 0.000 0.451 1027 S N -0.060 115.606 115.700 -0.056 0.000 2.412 1027 S HA -0.191 4.280 4.470 0.000 0.000 0.246 1027 S C 0.958 175.569 174.600 0.019 0.000 1.073 1027 S CA 1.301 59.503 58.200 0.002 0.000 1.186 1027 S CB -0.204 63.006 63.200 0.018 0.000 1.084 1027 S HN 0.206 nan 8.310 nan 0.000 0.434 1028 V N 1.506 121.429 119.914 0.015 0.000 2.340 1028 V HA 0.284 4.404 4.120 0.000 0.000 0.277 1028 V C -1.269 174.868 176.094 0.072 0.000 1.017 1028 V CA -0.649 61.653 62.300 0.003 0.000 0.820 1028 V CB 0.969 32.801 31.823 0.015 0.000 1.028 1028 V HN 0.439 nan 8.190 nan 0.000 0.436 1029 Y N 5.986 126.227 120.300 -0.099 0.000 2.676 1029 Y HA 0.464 5.014 4.550 0.000 0.000 0.338 1029 Y C -0.495 175.398 175.900 -0.012 0.000 1.057 1029 Y CA -2.178 55.875 58.100 -0.080 0.000 1.314 1029 Y CB 0.702 39.064 38.460 -0.163 0.000 1.164 1029 Y HN 0.544 nan 8.280 nan 0.000 0.509 1030 F N 6.779 126.807 119.950 0.130 0.000 2.467 1030 F HA 0.449 4.976 4.527 0.000 0.000 0.362 1030 F C -0.682 175.090 175.800 -0.046 0.000 1.090 1030 F CA -1.240 56.782 58.000 0.037 0.000 1.202 1030 F CB 0.302 39.400 39.000 0.163 0.000 1.113 1030 F HN 0.316 nan 8.300 nan 0.000 0.541 1031 I N 8.020 128.227 120.570 -0.607 0.000 2.406 1031 I HA 0.452 4.622 4.170 0.000 0.000 0.290 1031 I C -0.423 175.191 176.117 -0.838 0.000 0.999 1031 I CA -0.524 60.324 61.300 -0.754 0.000 1.124 1031 I CB 1.706 39.345 38.000 -0.602 0.000 1.289 1031 I HN 0.612 nan 8.210 nan 0.000 0.441 1032 M N 4.110 123.321 119.600 -0.649 0.000 2.471 1032 M HA 0.616 5.096 4.480 0.000 0.000 0.284 1032 M C -1.509 174.746 176.300 -0.075 0.000 1.203 1032 M CA -0.352 54.739 55.300 -0.348 0.000 0.915 1032 M CB 2.732 35.097 32.600 -0.391 0.000 1.734 1032 M HN 0.699 nan 8.290 nan 0.000 0.485 1033 G N 0.179 108.961 108.800 -0.030 0.000 2.658 1033 G HA2 0.469 4.429 3.960 0.000 0.000 0.292 1033 G HA3 0.469 4.429 3.960 0.000 0.000 0.292 1033 G C 0.469 175.380 174.900 0.018 0.000 1.320 1033 G CA 0.008 45.117 45.100 0.014 0.000 0.933 1033 G HN 0.872 nan 8.290 nan 0.000 0.476 1034 S N 0.059 115.676 115.700 -0.139 0.000 2.400 1034 S HA -0.207 4.263 4.470 0.000 0.000 0.232 1034 S C 1.625 176.139 174.600 -0.142 0.000 1.025 1034 S CA 1.810 59.821 58.200 -0.315 0.000 0.993 1034 S CB -0.396 62.505 63.200 -0.498 0.000 0.808 1034 S HN 0.722 nan 8.310 nan 0.000 0.478 1035 N N 1.338 119.980 118.700 -0.097 0.000 2.421 1035 N HA 0.093 4.833 4.740 0.000 0.000 0.201 1035 N C 0.173 175.662 175.510 -0.034 0.000 1.198 1035 N CA 0.184 53.197 53.050 -0.061 0.000 0.838 1035 N CB -1.099 37.355 38.487 -0.056 0.000 1.011 1035 N HN 0.649 nan 8.380 nan 0.000 0.463 1036 N N -1.533 117.156 118.700 -0.019 0.000 2.203 1036 N HA 0.057 4.797 4.740 0.000 0.000 0.207 1036 N C -0.635 174.904 175.510 0.048 0.000 1.130 1036 N CA -0.054 53.004 53.050 0.012 0.000 0.861 1036 N CB 0.710 39.205 38.487 0.012 0.000 1.005 1036 N HN 0.148 nan 8.380 nan 0.000 0.507 1037 T N -1.120 113.454 114.554 0.033 0.000 2.840 1037 T HA 0.231 4.581 4.350 0.000 0.000 0.317 1037 T C -0.596 174.115 174.700 0.018 0.000 1.401 1037 T CA -0.568 61.560 62.100 0.047 0.000 1.028 1037 T CB 1.155 70.074 68.868 0.085 0.000 1.317 1037 T HN -0.281 nan 8.240 nan 0.000 0.495 1038 K N 0.863 121.277 120.400 0.022 0.000 2.354 1038 K HA 0.454 4.775 4.320 0.000 0.000 0.194 1038 K C 0.937 177.544 176.600 0.012 0.000 1.038 1038 K CA 0.055 56.348 56.287 0.010 0.000 1.052 1038 K CB 0.426 32.933 32.500 0.011 0.000 0.861 1038 K HN 0.634 nan 8.250 nan 0.000 0.535 1039 A N 1.453 124.288 122.820 0.024 0.000 2.301 1039 A HA 0.165 4.485 4.320 0.000 0.000 0.287 1039 A C -0.514 177.086 177.584 0.026 0.000 1.274 1039 A CA -0.343 51.710 52.037 0.027 0.000 0.865 1039 A CB -0.007 19.016 19.000 0.039 0.000 1.324 1039 A HN 0.154 nan 8.150 nan 0.000 0.508 1040 D N -0.625 119.795 120.400 0.033 0.000 2.371 1040 D HA 0.316 4.956 4.640 0.000 0.000 0.256 1040 D C -1.758 174.581 176.300 0.065 0.000 1.193 1040 D CA -1.222 52.799 54.000 0.035 0.000 0.881 1040 D CB 0.853 41.678 40.800 0.042 0.000 1.143 1040 D HN 0.057 nan 8.370 nan 0.000 0.473 1041 P HA -0.231 nan 4.420 nan 0.000 0.214 1041 P C 1.418 178.902 177.300 0.307 0.000 1.169 1041 P CA 0.789 63.948 63.100 0.099 0.000 0.908 1041 P CB 0.169 31.730 31.700 -0.231 0.000 0.791 1042 V N -0.790 119.326 119.914 0.338 0.000 2.407 1042 V HA -0.242 3.878 4.120 0.000 0.000 0.248 1042 V C 2.302 178.490 176.094 0.156 0.000 1.055 1042 V CA 2.528 65.005 62.300 0.296 0.000 1.049 1042 V CB -1.832 30.127 31.823 0.227 0.000 0.662 1042 V HN 0.218 nan 8.190 nan 0.000 0.455 1043 T N 0.039 114.665 114.554 0.121 0.000 2.746 1043 T HA -0.156 4.194 4.350 0.000 0.000 0.267 1043 T C 1.957 176.707 174.700 0.083 0.000 1.039 1043 T CA 1.605 63.753 62.100 0.079 0.000 1.142 1043 T CB -0.211 68.693 68.868 0.060 0.000 0.866 1043 T HN 0.307 nan 8.240 nan 0.000 0.444 1044 V N 1.215 121.202 119.914 0.121 0.000 2.343 1044 V HA -0.140 3.980 4.120 0.000 0.000 0.247 1044 V C 2.648 178.837 176.094 0.159 0.000 1.051 1044 V CA 1.253 63.634 62.300 0.134 0.000 1.036 1044 V CB -0.699 31.242 31.823 0.197 0.000 0.654 1044 V HN 0.319 nan 8.190 nan 0.000 0.451 1045 V N -0.371 119.667 119.914 0.205 0.000 2.343 1045 V HA -0.318 3.802 4.120 0.000 0.000 0.247 1045 V C 2.466 178.581 176.094 0.034 0.000 1.051 1045 V CA 2.052 64.439 62.300 0.145 0.000 1.036 1045 V CB -0.742 31.040 31.823 -0.068 0.000 0.654 1045 V HN 0.585 nan 8.190 nan 0.000 0.451 1046 Q N -0.192 119.623 119.800 0.024 0.000 2.084 1046 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 1046 Q C 2.351 178.353 176.000 0.002 0.000 0.978 1046 Q CA 1.615 57.422 55.803 0.006 0.000 0.844 1046 Q CB -0.233 28.512 28.738 0.012 0.000 0.898 1046 Q HN 0.601 nan 8.270 nan 0.000 0.426 1047 K N 0.289 120.691 120.400 0.003 0.000 2.097 1047 K HA -0.093 4.227 4.320 0.000 0.000 0.205 1047 K C 2.106 178.676 176.600 -0.051 0.000 1.050 1047 K CA 1.056 57.334 56.287 -0.016 0.000 0.938 1047 K CB -0.136 32.357 32.500 -0.012 0.000 0.718 1047 K HN 0.140 nan 8.250 nan 0.000 0.442 1048 A N 1.387 124.149 122.820 -0.097 0.000 1.902 1048 A HA -0.119 4.201 4.320 0.000 0.000 0.217 1048 A C 2.107 179.651 177.584 -0.067 0.000 1.181 1048 A CA 1.209 53.127 52.037 -0.197 0.000 0.623 1048 A CB -0.581 18.117 19.000 -0.504 0.000 0.818 1048 A HN 0.141 nan 8.150 nan 0.000 0.443 1049 L N -0.726 120.494 121.223 -0.005 0.000 2.056 1049 L HA -0.168 4.172 4.340 0.000 0.000 0.207 1049 L C 2.606 179.485 176.870 0.014 0.000 1.078 1049 L CA 1.845 56.702 54.840 0.028 0.000 0.749 1049 L CB -0.414 41.664 42.059 0.031 0.000 0.901 1049 L HN 0.441 nan 8.230 nan 0.000 0.433 1050 K N 0.386 120.787 120.400 0.001 0.000 2.097 1050 K HA -0.146 4.174 4.320 0.000 0.000 0.206 1050 K C 2.002 178.603 176.600 0.002 0.000 1.049 1050 K CA 1.422 57.709 56.287 0.001 0.000 0.933 1050 K CB -0.260 32.239 32.500 -0.002 0.000 0.717 1050 K HN 0.330 nan 8.250 nan 0.000 0.442 1051 G N -0.880 107.916 108.800 -0.006 0.000 2.448 1051 G HA2 -0.007 3.953 3.960 0.000 0.000 0.218 1051 G HA3 -0.007 3.953 3.960 0.000 0.000 0.218 1051 G C 0.909 175.819 174.900 0.018 0.000 1.135 1051 G CA 0.785 45.886 45.100 0.001 0.000 0.784 1051 G HN 0.550 nan 8.290 nan 0.000 0.543 1052 G N -1.768 107.045 108.800 0.021 0.000 2.559 1052 G HA2 0.288 4.248 3.960 0.000 0.000 0.202 1052 G HA3 0.288 4.248 3.960 0.000 0.000 0.202 1052 G C 0.368 175.295 174.900 0.045 0.000 0.992 1052 G CA 0.091 45.213 45.100 0.036 0.000 0.764 1052 G HN 1.060 nan 8.290 nan 0.000 0.525 1053 A N 1.029 123.874 122.820 0.042 0.000 2.546 1053 A HA 0.527 4.847 4.320 0.000 0.000 0.243 1053 A C 1.612 179.245 177.584 0.081 0.000 1.063 1053 A CA 1.681 53.762 52.037 0.073 0.000 0.757 1053 A CB 0.223 19.297 19.000 0.124 0.000 0.991 1053 A HN 1.348 nan 8.150 nan 0.000 0.503 1054 T N -0.036 114.555 114.554 0.062 0.000 3.060 1054 T HA 0.420 4.770 4.350 0.000 0.000 0.249 1054 T C 0.111 174.802 174.700 -0.016 0.000 1.079 1054 T CA 0.398 62.512 62.100 0.024 0.000 1.013 1054 T CB -0.224 68.639 68.868 -0.008 0.000 0.975 1054 T HN 0.707 nan 8.240 nan 0.000 0.518 1055 L N 0.286 121.523 121.223 0.023 0.000 2.556 1055 L HA 0.654 4.994 4.340 0.000 0.000 0.257 1055 L C -2.262 174.761 176.870 0.254 0.000 0.955 1055 L CA -1.285 53.528 54.840 -0.045 0.000 0.850 1055 L CB 2.243 44.004 42.059 -0.496 0.000 1.398 1055 L HN 0.270 nan 8.230 nan 0.000 0.412 1056 Y N 2.808 123.193 120.300 0.141 0.000 2.442 1056 Y HA 0.651 5.201 4.550 0.000 0.000 0.344 1056 Y C -1.231 174.747 175.900 0.129 0.000 0.976 1056 Y CA -0.408 57.815 58.100 0.205 0.000 1.040 1056 Y CB 1.717 40.300 38.460 0.205 0.000 1.228 1056 Y HN 0.734 nan 8.280 nan 0.000 0.451 1057 Q N 6.471 125.704 119.800 -0.945 0.000 2.331 1057 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 1057 Q C -1.869 173.411 176.000 -1.200 0.000 1.006 1057 Q CA -0.953 54.333 55.803 -0.862 0.000 0.818 1057 Q CB 1.228 29.639 28.738 -0.546 0.000 1.276 1057 Q HN 0.745 nan 8.270 nan 0.000 0.450 1058 F N 4.680 124.055 119.950 -0.959 0.000 2.438 1058 F HA 0.334 4.861 4.527 0.000 0.000 0.360 1058 F C -0.606 175.020 175.800 -0.290 0.000 1.118 1058 F CA -0.200 57.519 58.000 -0.467 0.000 1.164 1058 F CB 0.445 39.296 39.000 -0.249 0.000 1.131 1058 F HN 0.494 nan 8.300 nan 0.000 0.527 1059 R N 5.321 125.431 120.500 -0.650 0.000 2.467 1059 R HA 0.263 4.603 4.340 0.000 0.000 0.299 1059 R C -1.371 174.609 176.300 -0.534 0.000 1.120 1059 R CA -0.526 55.267 56.100 -0.511 0.000 0.940 1059 R CB 0.807 30.884 30.300 -0.372 0.000 1.161 1059 R HN 0.625 nan 8.270 nan 0.000 0.506 1060 E N 4.296 124.150 120.200 -0.576 0.000 2.546 1060 E HA 0.265 4.615 4.350 0.000 0.000 0.227 1060 E C -1.306 175.188 176.600 -0.176 0.000 1.009 1060 E CA -0.292 55.888 56.400 -0.368 0.000 0.813 1060 E CB 0.482 29.943 29.700 -0.398 0.000 1.269 1060 E HN 0.441 nan 8.360 nan 0.000 0.432 1061 K N 1.005 121.321 120.400 -0.140 0.000 2.433 1061 K HA 0.880 5.200 4.320 0.000 0.000 0.252 1061 K C -0.412 176.148 176.600 -0.066 0.000 1.015 1061 K CA -0.952 55.284 56.287 -0.085 0.000 0.860 1061 K CB 1.968 34.419 32.500 -0.082 0.000 1.359 1061 K HN 0.484 nan 8.250 nan 0.000 0.452 1062 G N -0.363 108.410 108.800 -0.045 0.000 2.663 1062 G HA2 -0.007 3.953 3.960 0.000 0.000 0.686 1062 G HA3 -0.007 3.953 3.960 0.000 0.000 0.686 1062 G C -0.154 174.730 174.900 -0.028 0.000 1.246 1062 G CA -0.733 44.346 45.100 -0.036 0.000 0.795 1062 G HN 0.784 nan 8.290 nan 0.000 0.627 1063 G N 0.320 109.107 108.800 -0.022 0.000 2.299 1063 G HA2 0.564 4.524 3.960 0.000 0.000 0.256 1063 G HA3 0.564 4.524 3.960 0.000 0.000 0.256 1063 G C 0.870 175.758 174.900 -0.019 0.000 1.259 1063 G CA 1.603 46.693 45.100 -0.017 0.000 0.943 1063 G HN 2.372 nan 8.290 nan 0.000 0.479 1064 D N -0.699 119.691 120.400 -0.017 0.000 2.844 1064 D HA -0.134 4.506 4.640 0.000 0.000 0.194 1064 D C 0.386 176.671 176.300 -0.026 0.000 0.922 1064 D CA 0.490 54.478 54.000 -0.020 0.000 0.981 1064 D CB -1.564 39.223 40.800 -0.023 0.000 1.033 1064 D HN 1.060 nan 8.370 nan 0.000 0.461 1065 A N 0.945 123.750 122.820 -0.024 0.000 2.386 1065 A HA 0.573 4.893 4.320 0.000 0.000 0.248 1065 A C 0.901 178.484 177.584 -0.002 0.000 1.082 1065 A CA -0.331 51.691 52.037 -0.026 0.000 0.789 1065 A CB 0.365 19.346 19.000 -0.031 0.000 1.025 1065 A HN 0.303 nan 8.150 nan 0.000 0.490 1066 L N 1.346 122.577 121.223 0.013 0.000 2.461 1066 L HA 0.367 4.707 4.340 0.000 0.000 0.272 1066 L C 1.055 177.973 176.870 0.080 0.000 1.197 1066 L CA 0.174 55.045 54.840 0.051 0.000 0.836 1066 L CB 0.704 42.817 42.059 0.091 0.000 1.105 1066 L HN 0.989 nan 8.230 nan 0.000 0.477 1067 T N -1.080 113.519 114.554 0.075 0.000 2.838 1067 T HA 0.724 5.074 4.350 0.000 0.000 0.292 1067 T C 0.308 175.056 174.700 0.079 0.000 1.113 1067 T CA -0.138 62.008 62.100 0.076 0.000 1.008 1067 T CB 1.700 70.597 68.868 0.049 0.000 1.259 1067 T HN 0.994 nan 8.240 nan 0.000 0.520 1068 G N 0.944 109.788 108.800 0.073 0.000 2.594 1068 G HA2 -0.361 3.599 3.960 0.000 0.000 0.297 1068 G HA3 -0.361 3.599 3.960 0.000 0.000 0.297 1068 G C 0.740 175.684 174.900 0.074 0.000 1.273 1068 G CA 1.019 46.157 45.100 0.064 0.000 0.974 1068 G HN 1.216 nan 8.290 nan 0.000 0.552 1069 E N 0.378 120.613 120.200 0.059 0.000 2.118 1069 E HA -0.033 4.317 4.350 0.000 0.000 0.195 1069 E C 2.912 179.559 176.600 0.079 0.000 0.992 1069 E CA 1.921 58.356 56.400 0.058 0.000 0.804 1069 E CB -0.467 29.258 29.700 0.043 0.000 0.741 1069 E HN 0.912 nan 8.360 nan 0.000 0.458 1070 A N 1.556 124.426 122.820 0.084 0.000 1.908 1070 A HA -0.226 4.094 4.320 0.000 0.000 0.218 1070 A C 2.205 179.894 177.584 0.174 0.000 1.181 1070 A CA 1.695 53.795 52.037 0.104 0.000 0.627 1070 A CB -0.603 18.442 19.000 0.075 0.000 0.818 1070 A HN 0.281 nan 8.150 nan 0.000 0.445 1071 R N -0.440 120.173 120.500 0.188 0.000 2.066 1071 R HA -0.092 4.248 4.340 0.000 0.000 0.232 1071 R C 1.844 178.309 176.300 0.276 0.000 1.131 1071 R CA 1.672 57.955 56.100 0.304 0.000 0.955 1071 R CB -0.299 30.160 30.300 0.264 0.000 0.851 1071 R HN 0.417 nan 8.270 nan 0.000 0.432 1072 I N 1.560 122.218 120.570 0.148 0.000 2.179 1072 I HA -0.243 3.927 4.170 0.000 0.000 0.242 1072 I C 2.069 178.195 176.117 0.016 0.000 1.088 1072 I CA 1.401 62.733 61.300 0.054 0.000 1.357 1072 I CB -0.963 37.059 38.000 0.038 0.000 1.051 1072 I HN 0.166 nan 8.210 nan 0.000 0.409 1073 K N 0.265 120.706 120.400 0.069 0.000 2.097 1073 K HA -0.174 4.146 4.320 0.000 0.000 0.206 1073 K C 2.095 178.754 176.600 0.099 0.000 1.049 1073 K CA 1.144 57.467 56.287 0.060 0.000 0.933 1073 K CB -0.891 31.657 32.500 0.080 0.000 0.717 1073 K HN 0.236 nan 8.250 nan 0.000 0.442 1074 F N 1.860 121.835 119.950 0.042 0.000 2.134 1074 F HA -0.121 4.406 4.527 0.000 0.000 0.299 1074 F C 2.121 177.928 175.800 0.010 0.000 1.097 1074 F CA 1.153 59.208 58.000 0.091 0.000 1.264 1074 F CB -0.611 38.523 39.000 0.222 0.000 1.001 1074 F HN 0.005 nan 8.300 nan 0.000 0.479 1075 A N 0.332 122.917 122.820 -0.392 0.000 1.883 1075 A HA -0.227 4.093 4.320 0.000 0.000 0.217 1075 A C 2.155 179.392 177.584 -0.578 0.000 1.186 1075 A CA 1.961 53.461 52.037 -0.894 0.000 0.624 1075 A CB -0.969 17.400 19.000 -1.052 0.000 0.822 1075 A HN 0.573 nan 8.150 nan 0.000 0.444 1076 E N -0.249 119.731 120.200 -0.368 0.000 2.077 1076 E HA -0.196 4.154 4.350 0.000 0.000 0.193 1076 E C 2.063 178.481 176.600 -0.303 0.000 0.989 1076 E CA 1.380 57.588 56.400 -0.320 0.000 0.800 1076 E CB -0.166 29.429 29.700 -0.176 0.000 0.746 1076 E HN 0.596 nan 8.360 nan 0.000 0.452 1077 K N 0.431 120.698 120.400 -0.222 0.000 2.097 1077 K HA -0.046 4.274 4.320 0.000 0.000 0.205 1077 K C 2.187 178.652 176.600 -0.224 0.000 1.050 1077 K CA 0.912 57.107 56.287 -0.154 0.000 0.938 1077 K CB -0.047 32.441 32.500 -0.020 0.000 0.718 1077 K HN 0.035 nan 8.250 nan 0.000 0.442 1078 A N 1.367 123.972 122.820 -0.358 0.000 1.930 1078 A HA -0.225 4.095 4.320 0.000 0.000 0.217 1078 A C 2.119 179.517 177.584 -0.309 0.000 1.175 1078 A CA 1.343 53.188 52.037 -0.321 0.000 0.627 1078 A CB -0.455 18.368 19.000 -0.294 0.000 0.815 1078 A HN 0.336 nan 8.150 nan 0.000 0.443 1079 Q N -0.515 118.881 119.800 -0.673 0.000 2.124 1079 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 1079 Q C 2.164 177.930 176.000 -0.391 0.000 0.977 1079 Q CA 1.486 56.714 55.803 -0.960 0.000 0.850 1079 Q CB -0.327 27.591 28.738 -1.367 0.000 0.901 1079 Q HN 0.606 nan 8.270 nan 0.000 0.429 1080 A N 0.686 123.331 122.820 -0.292 0.000 1.933 1080 A HA -0.112 4.208 4.320 0.000 0.000 0.218 1080 A C 2.261 179.785 177.584 -0.100 0.000 1.175 1080 A CA 1.608 53.551 52.037 -0.156 0.000 0.628 1080 A CB -0.898 18.028 19.000 -0.124 0.000 0.814 1080 A HN 0.550 nan 8.150 nan 0.000 0.444 1081 A N -1.004 121.750 122.820 -0.109 0.000 1.902 1081 A HA -0.166 4.154 4.320 0.000 0.000 0.217 1081 A C 2.296 179.858 177.584 -0.036 0.000 1.181 1081 A CA 1.670 53.666 52.037 -0.068 0.000 0.623 1081 A CB -1.250 17.699 19.000 -0.085 0.000 0.818 1081 A HN 0.597 nan 8.150 nan 0.000 0.443 1082 C N -1.165 118.121 119.300 -0.024 0.000 2.429 1082 C HA -0.054 4.406 4.460 0.000 0.000 0.277 1082 C C 2.816 177.846 174.990 0.066 0.000 1.262 1082 C CA 1.186 60.244 59.018 0.066 0.000 1.733 1082 C CB -1.261 26.593 27.740 0.190 0.000 2.010 1082 C HN 0.750 nan 8.230 nan 0.000 0.483 1083 R N 1.060 121.578 120.500 0.030 0.000 2.081 1083 R HA -0.131 4.209 4.340 0.000 0.000 0.235 1083 R C 2.027 178.331 176.300 0.007 0.000 1.131 1083 R CA 1.585 57.714 56.100 0.048 0.000 0.960 1083 R CB -0.263 30.062 30.300 0.041 0.000 0.856 1083 R HN 0.444 nan 8.270 nan 0.000 0.436 1084 E N 0.312 120.508 120.200 -0.006 0.000 2.153 1084 E HA -0.141 4.209 4.350 0.000 0.000 0.194 1084 E C 1.645 178.232 176.600 -0.021 0.000 0.988 1084 E CA 1.370 57.759 56.400 -0.019 0.000 0.811 1084 E CB -0.115 29.575 29.700 -0.016 0.000 0.746 1084 E HN 0.516 nan 8.360 nan 0.000 0.466 1085 A N -0.120 122.699 122.820 -0.001 0.000 2.218 1085 A HA 0.302 4.622 4.320 0.000 0.000 0.209 1085 A C 1.584 179.181 177.584 0.021 0.000 1.168 1085 A CA 0.909 52.952 52.037 0.011 0.000 0.804 1085 A CB -0.127 18.889 19.000 0.028 0.000 0.834 1085 A HN 0.239 nan 8.150 nan 0.000 0.482 1086 G N -0.995 107.817 108.800 0.020 0.000 2.198 1086 G HA2 -0.144 3.817 3.960 0.000 0.000 0.257 1086 G HA3 -0.144 3.817 3.960 0.000 0.000 0.257 1086 G C -0.063 174.967 174.900 0.218 0.000 1.042 1086 G CA 0.305 45.426 45.100 0.036 0.000 0.791 1086 G HN 0.864 nan 8.290 nan 0.000 0.502 1087 V N 0.342 120.383 119.914 0.211 0.000 2.628 1087 V HA 0.579 4.700 4.120 0.000 0.000 0.306 1087 V C -1.900 174.250 176.094 0.094 0.000 1.045 1087 V CA -1.935 60.464 62.300 0.165 0.000 0.905 1087 V CB 2.308 34.206 31.823 0.125 0.000 0.997 1087 V HN 0.108 nan 8.190 nan 0.000 0.436 1088 P HA 0.179 nan 4.420 nan 0.000 0.271 1088 P C -1.099 176.271 177.300 0.116 0.000 1.218 1088 P CA -0.070 62.927 63.100 -0.171 0.000 0.780 1088 P CB 0.309 31.762 31.700 -0.411 0.000 0.901 1089 F N 4.406 124.379 119.950 0.037 0.000 2.388 1089 F HA 0.437 4.964 4.527 0.000 0.000 0.358 1089 F C -0.891 174.956 175.800 0.078 0.000 1.122 1089 F CA -0.740 57.332 58.000 0.121 0.000 1.056 1089 F CB 0.347 39.412 39.000 0.108 0.000 1.155 1089 F HN 0.071 nan 8.300 nan 0.000 0.461 1090 I N 7.175 127.497 120.570 -0.414 0.000 2.412 1090 I HA 0.373 4.543 4.170 0.000 0.000 0.296 1090 I C -0.438 175.366 176.117 -0.521 0.000 0.987 1090 I CA -0.975 60.137 61.300 -0.313 0.000 1.180 1090 I CB 1.411 39.383 38.000 -0.046 0.000 1.340 1090 I HN 0.239 nan 8.210 nan 0.000 0.455 1091 V N 5.194 124.941 119.914 -0.279 0.000 2.532 1091 V HA 0.285 4.406 4.120 0.000 0.000 0.295 1091 V C 0.165 176.244 176.094 -0.026 0.000 1.041 1091 V CA -0.788 61.426 62.300 -0.143 0.000 0.926 1091 V CB 1.959 33.778 31.823 -0.006 0.000 0.992 1091 V HN 0.767 nan 8.190 nan 0.000 0.457 1092 N N 3.421 122.114 118.700 -0.012 0.000 2.419 1092 N HA 0.221 4.961 4.740 0.000 0.000 0.264 1092 N C 0.490 176.015 175.510 0.026 0.000 1.031 1092 N CA 0.136 53.187 53.050 0.002 0.000 0.951 1092 N CB 0.605 39.040 38.487 -0.086 0.000 1.101 1092 N HN 0.708 nan 8.380 nan 0.000 0.488 1093 D N 0.062 120.481 120.400 0.031 0.000 2.975 1093 D HA -0.270 4.371 4.640 0.000 0.000 0.168 1093 D C -0.605 175.707 176.300 0.021 0.000 1.704 1093 D CA 1.426 55.435 54.000 0.014 0.000 1.953 1093 D CB -0.791 40.013 40.800 0.007 0.000 1.364 1093 D HN 0.649 nan 8.370 nan 0.000 0.409 1094 D N 1.241 121.668 120.400 0.044 0.000 2.416 1094 D HA 0.180 4.820 4.640 0.000 0.000 0.240 1094 D C 1.513 177.842 176.300 0.047 0.000 1.250 1094 D CA -0.006 54.026 54.000 0.054 0.000 0.967 1094 D CB 0.846 41.699 40.800 0.090 0.000 1.059 1094 D HN -0.042 nan 8.370 nan 0.000 0.512 1095 V N 4.007 123.939 119.914 0.029 0.000 2.287 1095 V HA -0.279 3.841 4.120 0.000 0.000 0.248 1095 V C 2.070 178.183 176.094 0.032 0.000 1.053 1095 V CA 1.679 63.994 62.300 0.024 0.000 1.027 1095 V CB -0.280 31.550 31.823 0.011 0.000 0.646 1095 V HN 0.453 nan 8.190 nan 0.000 0.447 1096 E N -0.022 120.197 120.200 0.033 0.000 2.085 1096 E HA -0.236 4.114 4.350 0.000 0.000 0.194 1096 E C 1.935 178.561 176.600 0.043 0.000 0.994 1096 E CA 1.248 57.668 56.400 0.033 0.000 0.801 1096 E CB -0.469 29.250 29.700 0.031 0.000 0.743 1096 E HN 0.445 nan 8.360 nan 0.000 0.453 1097 L N 0.387 121.644 121.223 0.058 0.000 2.056 1097 L HA -0.061 4.279 4.340 0.000 0.000 0.207 1097 L C 2.067 178.984 176.870 0.079 0.000 1.078 1097 L CA 1.952 56.834 54.840 0.071 0.000 0.749 1097 L CB -0.796 41.324 42.059 0.101 0.000 0.901 1097 L HN 0.124 nan 8.230 nan 0.000 0.433 1098 A N -0.587 122.281 122.820 0.079 0.000 1.908 1098 A HA -0.183 4.137 4.320 0.000 0.000 0.218 1098 A C 2.254 179.881 177.584 0.073 0.000 1.181 1098 A CA 2.107 54.196 52.037 0.086 0.000 0.627 1098 A CB -0.858 18.178 19.000 0.061 0.000 0.818 1098 A HN 0.501 nan 8.150 nan 0.000 0.445 1099 L N -0.497 120.756 121.223 0.051 0.000 2.072 1099 L HA -0.144 4.196 4.340 0.000 0.000 0.205 1099 L C 2.306 179.196 176.870 0.034 0.000 1.079 1099 L CA 1.030 55.894 54.840 0.039 0.000 0.752 1099 L CB -0.595 41.481 42.059 0.028 0.000 0.906 1099 L HN 0.363 nan 8.230 nan 0.000 0.436 1100 N N 0.312 119.032 118.700 0.032 0.000 2.142 1100 N HA -0.113 4.627 4.740 0.000 0.000 0.186 1100 N C 1.837 177.355 175.510 0.014 0.000 1.023 1100 N CA 1.280 54.343 53.050 0.021 0.000 0.852 1100 N CB -0.145 38.354 38.487 0.020 0.000 0.998 1100 N HN 0.326 nan 8.380 nan 0.000 0.424 1101 L N 0.609 121.848 121.223 0.025 0.000 2.509 1101 L HA 0.121 4.461 4.340 0.000 0.000 0.222 1101 L C 0.082 176.963 176.870 0.018 0.000 1.123 1101 L CA 0.174 55.017 54.840 0.004 0.000 0.856 1101 L CB -0.122 41.945 42.059 0.014 0.000 0.985 1101 L HN 0.076 nan 8.230 nan 0.000 0.456 1102 K N 0.096 120.524 120.400 0.047 0.000 3.239 1102 K HA -0.148 4.172 4.320 0.000 0.000 0.270 1102 K C 0.246 176.908 176.600 0.103 0.000 1.049 1102 K CA 0.275 56.596 56.287 0.055 0.000 0.769 1102 K CB -1.649 30.867 32.500 0.027 0.000 1.305 1102 K HN 0.337 nan 8.250 nan 0.000 0.469 1103 A N 0.651 123.568 122.820 0.163 0.000 2.366 1103 A HA 0.102 4.422 4.320 0.000 0.000 0.250 1103 A C 1.079 178.773 177.584 0.182 0.000 1.099 1103 A CA 0.047 52.252 52.037 0.281 0.000 0.794 1103 A CB 0.253 19.420 19.000 0.279 0.000 1.056 1103 A HN 0.342 nan 8.150 nan 0.000 0.499 1104 D N -0.241 120.275 120.400 0.193 0.000 2.349 1104 D HA 0.279 4.919 4.640 0.000 0.000 0.215 1104 D C 0.756 177.098 176.300 0.070 0.000 1.016 1104 D CA 1.512 55.581 54.000 0.115 0.000 0.870 1104 D CB 0.411 41.266 40.800 0.091 0.000 0.917 1104 D HN 0.758 nan 8.370 nan 0.000 0.524 1105 G N 0.209 109.048 108.800 0.064 0.000 2.441 1105 G HA2 0.467 4.427 3.960 0.000 0.000 0.294 1105 G HA3 0.467 4.427 3.960 0.000 0.000 0.294 1105 G C -1.977 172.947 174.900 0.040 0.000 1.393 1105 G CA -0.729 44.403 45.100 0.053 0.000 0.796 1105 G HN 0.074 nan 8.290 nan 0.000 0.494 1106 I N -0.566 120.033 120.570 0.048 0.000 2.802 1106 I HA 0.689 4.859 4.170 0.000 0.000 0.298 1106 I C -1.560 174.594 176.117 0.062 0.000 1.176 1106 I CA -1.095 60.230 61.300 0.040 0.000 1.025 1106 I CB 2.507 40.515 38.000 0.013 0.000 1.243 1106 I HN 0.759 nan 8.210 nan 0.000 0.424 1107 H N 6.988 126.047 119.070 -0.018 0.000 2.589 1107 H HA 0.658 5.214 4.556 0.000 0.000 0.335 1107 H C -1.139 174.154 175.328 -0.059 0.000 1.019 1107 H CA -0.535 55.495 56.048 -0.031 0.000 1.213 1107 H CB 1.314 31.104 29.762 0.047 0.000 1.472 1107 H HN 0.518 nan 8.280 nan 0.000 0.508 1108 I N 2.016 122.338 120.570 -0.413 0.000 2.846 1108 I HA 0.836 5.006 4.170 0.000 0.000 0.307 1108 I C -0.021 175.931 176.117 -0.275 0.000 1.053 1108 I CA -1.139 60.020 61.300 -0.235 0.000 1.050 1108 I CB 2.262 40.163 38.000 -0.164 0.000 1.239 1108 I HN 0.657 nan 8.210 nan 0.000 0.439 1109 G N 1.688 110.416 108.800 -0.120 0.000 2.613 1109 G HA2 0.292 4.252 3.960 0.000 0.000 0.303 1109 G HA3 0.292 4.252 3.960 0.000 0.000 0.303 1109 G C 0.045 174.899 174.900 -0.077 0.000 1.312 1109 G CA -0.383 44.669 45.100 -0.081 0.000 1.036 1109 G HN 0.675 nan 8.290 nan 0.000 0.513 1110 Q N -0.520 119.248 119.800 -0.053 0.000 2.187 1110 Q HA 0.119 4.459 4.340 0.000 0.000 0.199 1110 Q C 1.699 177.674 176.000 -0.041 0.000 0.957 1110 Q CA 1.208 56.983 55.803 -0.047 0.000 0.857 1110 Q CB -0.539 28.178 28.738 -0.035 0.000 0.929 1110 Q HN 0.780 nan 8.270 nan 0.000 0.453 1114 N N 1.370 120.048 118.700 -0.036 0.000 2.444 1114 N HA 0.590 5.330 4.740 0.000 0.000 0.262 1114 N C 0.991 176.474 175.510 -0.045 0.000 0.974 1114 N CA 0.280 53.307 53.050 -0.038 0.000 0.933 1114 N CB 1.775 40.245 38.487 -0.029 0.000 1.137 1114 N HN 0.965 nan 8.380 nan 0.000 0.498 1115 A N 4.195 126.981 122.820 -0.056 0.000 1.908 1115 A HA -0.180 4.140 4.320 0.000 0.000 0.218 1115 A C 1.843 179.396 177.584 -0.052 0.000 1.181 1115 A CA 1.452 53.449 52.037 -0.066 0.000 0.627 1115 A CB -0.367 18.586 19.000 -0.078 0.000 0.818 1115 A HN 0.794 nan 8.150 nan 0.000 0.445 1116 K N -0.468 119.907 120.400 -0.040 0.000 2.057 1116 K HA -0.159 4.161 4.320 0.000 0.000 0.207 1116 K C 1.990 178.574 176.600 -0.027 0.000 1.049 1116 K CA 1.605 57.873 56.287 -0.031 0.000 0.931 1116 K CB -0.186 32.299 32.500 -0.025 0.000 0.714 1116 K HN 0.647 nan 8.250 nan 0.000 0.440 1117 E N 0.412 120.596 120.200 -0.026 0.000 2.051 1117 E HA -0.154 4.196 4.350 0.000 0.000 0.192 1117 E C 2.067 178.654 176.600 -0.022 0.000 0.991 1117 E CA 1.206 57.594 56.400 -0.021 0.000 0.799 1117 E CB 0.002 29.691 29.700 -0.020 0.000 0.748 1117 E HN 0.024 nan 8.360 nan 0.000 0.449 1118 V N 1.277 121.173 119.914 -0.030 0.000 2.343 1118 V HA -0.254 3.866 4.120 0.000 0.000 0.247 1118 V C 2.360 178.437 176.094 -0.029 0.000 1.051 1118 V CA 1.875 64.157 62.300 -0.031 0.000 1.036 1118 V CB -0.478 31.317 31.823 -0.046 0.000 0.654 1118 V HN 0.136 nan 8.190 nan 0.000 0.451 1119 R N 1.215 121.694 120.500 -0.034 0.000 2.103 1119 R HA -0.168 4.172 4.340 0.000 0.000 0.242 1119 R C 2.085 178.375 176.300 -0.017 0.000 1.142 1119 R CA 2.119 58.201 56.100 -0.029 0.000 0.960 1119 R CB -0.843 29.438 30.300 -0.032 0.000 0.858 1119 R HN 0.464 nan 8.270 nan 0.000 0.439 1120 A N -0.218 122.593 122.820 -0.015 0.000 1.930 1120 A HA 0.143 4.463 4.320 0.000 0.000 0.215 1120 A C 2.316 179.896 177.584 -0.006 0.000 1.176 1120 A CA 1.266 53.297 52.037 -0.009 0.000 0.632 1120 A CB -0.817 18.178 19.000 -0.009 0.000 0.819 1120 A HN 0.471 nan 8.150 nan 0.000 0.445 1121 A N 0.534 123.350 122.820 -0.007 0.000 1.969 1121 A HA -0.006 4.314 4.320 0.000 0.000 0.218 1121 A C 1.912 179.497 177.584 0.002 0.000 1.169 1121 A CA 1.368 53.404 52.037 -0.002 0.000 0.635 1121 A CB -0.682 18.316 19.000 -0.003 0.000 0.810 1121 A HN 0.979 nan 8.150 nan 0.000 0.445 1122 I N -4.382 116.188 120.570 0.001 0.000 3.875 1122 I HA 0.467 4.637 4.170 0.000 0.000 0.329 1122 I C 1.092 177.215 176.117 0.010 0.000 1.295 1122 I CA 0.293 61.598 61.300 0.008 0.000 1.129 1122 I CB -0.605 37.399 38.000 0.006 0.000 1.008 1122 I HN 0.381 nan 8.210 nan 0.000 0.413 1123 G N 2.671 111.475 108.800 0.006 0.000 2.556 1123 G HA2 -0.313 3.647 3.960 0.000 0.000 0.283 1123 G HA3 -0.313 3.647 3.960 0.000 0.000 0.283 1123 G C 0.110 175.016 174.900 0.009 0.000 1.177 1123 G CA 0.570 45.675 45.100 0.008 0.000 0.978 1123 G HN 0.478 nan 8.290 nan 0.000 0.554 1124 D N 1.727 122.136 120.400 0.015 0.000 2.388 1124 D HA 0.212 4.852 4.640 0.000 0.000 0.221 1124 D C 1.590 177.904 176.300 0.025 0.000 1.133 1124 D CA 0.519 54.529 54.000 0.017 0.000 0.831 1124 D CB -0.098 40.713 40.800 0.019 0.000 0.962 1124 D HN 0.675 nan 8.370 nan 0.000 0.502 1125 M N -1.012 118.604 119.600 0.027 0.000 2.157 1125 M HA 0.234 4.714 4.480 0.000 0.000 0.304 1125 M C 0.284 176.604 176.300 0.034 0.000 1.171 1125 M CA -0.093 55.229 55.300 0.037 0.000 1.157 1125 M CB 0.791 33.416 32.600 0.042 0.000 1.403 1125 M HN -0.297 nan 8.290 nan 0.000 0.473 1126 I N 1.755 122.353 120.570 0.047 0.000 2.683 1126 I HA 0.032 4.202 4.170 0.000 0.000 0.286 1126 I C -0.548 175.597 176.117 0.046 0.000 1.175 1126 I CA -0.059 61.280 61.300 0.064 0.000 1.429 1126 I CB 0.434 38.488 38.000 0.090 0.000 1.371 1126 I HN 0.511 nan 8.210 nan 0.000 0.569 1127 L N 7.350 128.572 121.223 -0.001 0.000 2.343 1127 L HA 0.693 5.033 4.340 0.000 0.000 0.278 1127 L C -0.105 176.565 176.870 -0.334 0.000 0.996 1127 L CA 0.077 54.853 54.840 -0.108 0.000 0.831 1127 L CB 1.365 43.363 42.059 -0.103 0.000 1.232 1127 L HN 0.529 nan 8.230 nan 0.000 0.413 1128 G N 4.225 112.711 108.800 -0.523 0.000 2.416 1128 G HA2 0.640 4.600 3.960 0.000 0.000 0.329 1128 G HA3 0.640 4.600 3.960 0.000 0.000 0.329 1128 G C -1.615 172.773 174.900 -0.852 0.000 1.173 1128 G CA -0.502 43.835 45.100 -1.271 0.000 0.929 1128 G HN 0.488 nan 8.290 nan 0.000 0.475 1129 V N 1.213 120.696 119.914 -0.719 0.000 2.577 1129 V HA 0.659 4.779 4.120 0.000 0.000 0.303 1129 V C 0.490 176.392 176.094 -0.319 0.000 1.042 1129 V CA -1.006 60.999 62.300 -0.490 0.000 0.872 1129 V CB 1.464 33.118 31.823 -0.283 0.000 0.998 1129 V HN 1.124 nan 8.190 nan 0.000 0.423 1130 A N 3.690 126.347 122.820 -0.272 0.000 2.450 1130 A HA 0.819 5.139 4.320 0.000 0.000 0.255 1130 A C 0.314 177.887 177.584 -0.019 0.000 1.096 1130 A CA 0.353 52.373 52.037 -0.028 0.000 0.778 1130 A CB 0.393 19.421 19.000 0.047 0.000 1.031 1130 A HN 1.544 nan 8.150 nan 0.000 0.494 1131 A N 1.541 124.377 122.820 0.027 0.000 2.449 1131 A HA 0.656 4.976 4.320 0.000 0.000 0.302 1131 A C -0.003 177.628 177.584 0.077 0.000 1.048 1131 A CA -0.342 51.715 52.037 0.034 0.000 0.708 1131 A CB 0.951 19.953 19.000 0.005 0.000 1.274 1131 A HN 1.057 nan 8.150 nan 0.000 0.410 1132 H N 1.401 120.461 119.070 -0.016 0.000 3.360 1132 H HA 0.211 4.767 4.556 0.000 0.000 0.262 1132 H C -0.007 175.312 175.328 -0.015 0.000 1.149 1132 H CA 1.438 57.477 56.048 -0.015 0.000 1.181 1132 H CB 0.852 30.605 29.762 -0.015 0.000 1.564 1132 H HN 0.828 nan 8.280 nan 0.000 0.565 1133 T N -2.826 111.773 114.554 0.075 0.000 2.883 1133 T HA 0.246 4.596 4.350 0.000 0.000 0.296 1133 T C 1.078 175.782 174.700 0.006 0.000 1.117 1133 T CA -0.700 61.424 62.100 0.041 0.000 1.006 1133 T CB 2.054 70.969 68.868 0.079 0.000 1.191 1133 T HN -0.022 nan 8.240 nan 0.000 0.508 1134 M N 1.611 121.209 119.600 -0.003 0.000 2.117 1134 M HA 0.012 4.492 4.480 0.000 0.000 0.262 1134 M C 2.410 178.709 176.300 -0.002 0.000 1.065 1134 M CA 2.201 57.497 55.300 -0.006 0.000 1.114 1134 M CB -1.120 31.476 32.600 -0.007 0.000 1.361 1134 M HN 0.799 nan 8.290 nan 0.000 0.408 1135 S N -0.271 115.431 115.700 0.004 0.000 2.368 1135 S HA -0.179 4.291 4.470 0.000 0.000 0.225 1135 S C 1.769 176.368 174.600 -0.002 0.000 1.030 1135 S CA 1.778 59.979 58.200 0.001 0.000 0.999 1135 S CB -0.359 62.843 63.200 0.004 0.000 0.844 1135 S HN 0.690 nan 8.310 nan 0.000 0.459 1136 E N 0.026 120.229 120.200 0.004 0.000 2.106 1136 E HA -0.070 4.280 4.350 0.000 0.000 0.192 1136 E C 2.141 178.734 176.600 -0.012 0.000 0.984 1136 E CA 1.214 57.613 56.400 -0.002 0.000 0.806 1136 E CB -0.158 29.549 29.700 0.012 0.000 0.750 1136 E HN 0.382 nan 8.360 nan 0.000 0.458 1137 V N 1.783 121.693 119.914 -0.008 0.000 2.295 1137 V HA -0.261 3.859 4.120 0.000 0.000 0.246 1137 V C 2.119 178.205 176.094 -0.014 0.000 1.049 1137 V CA 1.767 64.060 62.300 -0.011 0.000 1.024 1137 V CB -0.355 31.464 31.823 -0.008 0.000 0.648 1137 V HN 0.183 nan 8.190 nan 0.000 0.447 1138 K N -0.338 120.055 120.400 -0.011 0.000 2.097 1138 K HA -0.236 4.084 4.320 0.000 0.000 0.205 1138 K C 2.267 178.858 176.600 -0.015 0.000 1.050 1138 K CA 1.518 57.798 56.287 -0.011 0.000 0.938 1138 K CB -0.172 32.324 32.500 -0.008 0.000 0.718 1138 K HN 0.323 nan 8.250 nan 0.000 0.442 1139 Q N 0.947 120.736 119.800 -0.018 0.000 2.119 1139 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 1139 Q C 1.829 177.810 176.000 -0.032 0.000 0.972 1139 Q CA 1.702 57.491 55.803 -0.023 0.000 0.847 1139 Q CB -0.188 28.537 28.738 -0.022 0.000 0.903 1139 Q HN 0.293 nan 8.270 nan 0.000 0.433 1140 A N 0.343 123.140 122.820 -0.039 0.000 1.902 1140 A HA -0.219 4.101 4.320 0.000 0.000 0.217 1140 A C 2.039 179.593 177.584 -0.050 0.000 1.181 1140 A CA 1.667 53.670 52.037 -0.057 0.000 0.623 1140 A CB -0.745 18.212 19.000 -0.072 0.000 0.818 1140 A HN 0.599 nan 8.150 nan 0.000 0.443 1141 E N -0.303 119.877 120.200 -0.033 0.000 2.077 1141 E HA -0.252 4.098 4.350 0.000 0.000 0.193 1141 E C 2.030 178.617 176.600 -0.022 0.000 0.989 1141 E CA 1.362 57.748 56.400 -0.023 0.000 0.800 1141 E CB -0.177 29.516 29.700 -0.012 0.000 0.746 1141 E HN 0.749 nan 8.360 nan 0.000 0.452 1142 E N 0.050 120.237 120.200 -0.021 0.000 2.106 1142 E HA -0.200 4.150 4.350 0.000 0.000 0.192 1142 E C 1.179 177.765 176.600 -0.023 0.000 0.984 1142 E CA 1.368 57.757 56.400 -0.018 0.000 0.806 1142 E CB 0.052 29.742 29.700 -0.016 0.000 0.750 1142 E HN 0.255 nan 8.360 nan 0.000 0.458 1143 D N -0.886 119.495 120.400 -0.031 0.000 2.348 1143 D HA -0.003 4.637 4.640 0.000 0.000 0.216 1143 D C 1.072 177.349 176.300 -0.038 0.000 0.970 1143 D CA 1.159 55.138 54.000 -0.036 0.000 0.889 1143 D CB 0.426 41.199 40.800 -0.046 0.000 0.912 1143 D HN 0.422 nan 8.370 nan 0.000 0.524 1144 G N -0.277 108.501 108.800 -0.037 0.000 2.138 1144 G HA2 -0.121 3.839 3.960 0.000 0.000 0.193 1144 G HA3 -0.121 3.839 3.960 0.000 0.000 0.193 1144 G C 0.434 175.304 174.900 -0.049 0.000 0.998 1144 G CA 0.002 45.082 45.100 -0.034 0.000 0.668 1144 G HN 0.565 nan 8.290 nan 0.000 0.516 1145 A N 0.052 122.830 122.820 -0.070 0.000 2.462 1145 A HA 0.539 4.859 4.320 0.000 0.000 0.243 1145 A C 1.153 178.695 177.584 -0.069 0.000 1.076 1145 A CA 0.803 52.774 52.037 -0.111 0.000 0.773 1145 A CB 0.342 19.250 19.000 -0.152 0.000 1.010 1145 A HN 0.202 nan 8.150 nan 0.000 0.493 1146 D N -0.565 119.796 120.400 -0.065 0.000 2.305 1146 D HA 0.133 4.773 4.640 0.000 0.000 0.206 1146 D C -0.177 176.197 176.300 0.123 0.000 0.974 1146 D CA 1.591 55.611 54.000 0.034 0.000 0.871 1146 D CB 0.139 40.984 40.800 0.075 0.000 0.947 1146 D HN 0.691 nan 8.370 nan 0.000 0.516 1147 Y N -1.126 119.174 120.300 -0.000 0.000 2.624 1147 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 1147 Y C -1.326 174.590 175.900 0.026 0.000 1.155 1147 Y CA -1.658 56.451 58.100 0.015 0.000 1.046 1147 Y CB 0.888 39.361 38.460 0.022 0.000 1.316 1147 Y HN -0.247 nan 8.280 nan 0.000 0.457 1148 V N -0.134 119.897 119.914 0.194 0.000 2.680 1148 V HA 1.005 5.125 4.120 0.000 0.000 0.309 1148 V C 0.029 176.295 176.094 0.286 0.000 1.052 1148 V CA -0.465 61.891 62.300 0.093 0.000 0.908 1148 V CB 1.425 33.269 31.823 0.035 0.000 1.001 1148 V HN 1.432 nan 8.190 nan 0.000 0.431 1149 G N 4.136 113.093 108.800 0.261 0.000 2.347 1149 G HA2 0.630 4.590 3.960 0.000 0.000 0.314 1149 G HA3 0.630 4.590 3.960 0.000 0.000 0.314 1149 G C -0.775 174.208 174.900 0.138 0.000 1.126 1149 G CA -0.649 44.625 45.100 0.290 0.000 0.929 1149 G HN 0.768 nan 8.290 nan 0.000 0.441 1150 L N 2.470 123.742 121.223 0.082 0.000 2.307 1150 L HA 0.877 5.218 4.340 0.000 0.000 0.284 1150 L C 0.748 177.606 176.870 -0.021 0.000 1.023 1150 L CA -0.435 54.413 54.840 0.015 0.000 0.810 1150 L CB 1.804 43.854 42.059 -0.014 0.000 1.231 1150 L HN 0.775 nan 8.230 nan 0.000 0.423 1151 G N 3.107 111.883 108.800 -0.040 0.000 2.336 1151 G HA2 0.222 4.182 3.960 0.000 0.000 0.286 1151 G HA3 0.222 4.182 3.960 0.000 0.000 0.286 1151 G C -3.300 171.614 174.900 0.024 0.000 1.269 1151 G CA -0.747 44.322 45.100 -0.052 0.000 0.873 1151 G HN 0.263 nan 8.290 nan 0.000 0.494 1152 P HA 0.321 nan 4.420 nan 0.000 0.271 1152 P C 0.979 178.232 177.300 -0.078 0.000 1.220 1152 P CA -0.405 62.697 63.100 0.004 0.000 0.768 1152 P CB 0.737 32.462 31.700 0.042 0.000 0.848 1153 I N 2.051 122.522 120.570 -0.166 0.000 2.233 1153 I HA -0.090 4.081 4.170 0.000 0.000 0.243 1153 I C 0.697 176.532 176.117 -0.472 0.000 1.093 1153 I CA 1.653 62.706 61.300 -0.411 0.000 1.380 1153 I CB -0.974 36.637 38.000 -0.648 0.000 1.067 1153 I HN 0.300 nan 8.210 nan 0.000 0.413 1154 Y N -0.359 119.948 120.300 0.012 0.000 2.633 1154 Y HA 0.512 5.062 4.550 0.000 0.000 0.339 1154 Y C -1.999 173.911 175.900 0.016 0.000 1.045 1154 Y CA -2.961 55.147 58.100 0.013 0.000 1.098 1154 Y CB -0.471 37.998 38.460 0.015 0.000 1.296 1154 Y HN -0.150 nan 8.280 nan 0.000 0.494 1163 R N 1.229 121.692 120.500 -0.060 0.000 2.707 1163 R HA 0.770 5.110 4.340 0.000 0.000 0.270 1163 R C 0.664 176.962 176.300 -0.003 0.000 1.083 1163 R CA -0.451 55.575 56.100 -0.123 0.000 1.182 1163 R CB 0.167 30.285 30.300 -0.303 0.000 1.084 1163 R HN 0.834 nan 8.270 nan 0.000 0.528 1164 A N 1.150 123.986 122.820 0.027 0.000 2.425 1164 A HA 0.269 4.589 4.320 0.000 0.000 0.249 1164 A C -0.191 177.491 177.584 0.164 0.000 1.084 1164 A CA -0.590 51.504 52.037 0.094 0.000 0.781 1164 A CB 0.334 19.383 19.000 0.082 0.000 1.019 1164 A HN 0.438 nan 8.150 nan 0.000 0.490 1165 V N 2.561 122.526 119.914 0.087 0.000 2.673 1165 V HA 0.019 4.139 4.120 0.000 0.000 0.303 1165 V C 1.277 177.383 176.094 0.020 0.000 1.046 1165 V CA 1.283 63.614 62.300 0.051 0.000 1.126 1165 V CB 0.597 32.446 31.823 0.044 0.000 0.934 1165 V HN 1.076 nan 8.190 nan 0.000 0.487 1166 Q N 3.696 123.467 119.800 -0.048 0.000 2.164 1166 Q HA 0.418 4.758 4.340 0.000 0.000 0.226 1166 Q C 0.901 176.831 176.000 -0.118 0.000 0.813 1166 Q CA 0.217 55.962 55.803 -0.096 0.000 0.978 1166 Q CB 0.853 29.467 28.738 -0.207 0.000 1.149 1166 Q HN 0.967 nan 8.270 nan 0.000 0.489 1167 G N 1.887 110.598 108.800 -0.147 0.000 2.582 1167 G HA2 -0.393 3.567 3.960 0.000 0.000 0.288 1167 G HA3 -0.393 3.567 3.960 0.000 0.000 0.288 1167 G C 0.592 175.360 174.900 -0.219 0.000 1.247 1167 G CA 0.948 45.927 45.100 -0.201 0.000 0.972 1167 G HN 0.773 nan 8.290 nan 0.000 0.557 1168 V N -1.315 118.507 119.914 -0.154 0.000 3.444 1168 V HA 0.453 4.573 4.120 0.000 0.000 0.308 1168 V C 2.387 178.431 176.094 -0.082 0.000 1.371 1168 V CA 1.394 63.622 62.300 -0.120 0.000 1.141 1168 V CB -0.253 31.521 31.823 -0.081 0.000 1.037 1168 V HN 1.775 nan 8.190 nan 0.000 0.433 1169 S N 1.504 117.155 115.700 -0.082 0.000 2.374 1169 S HA -0.251 4.220 4.470 0.000 0.000 0.227 1169 S C 1.819 176.380 174.600 -0.066 0.000 1.037 1169 S CA 2.013 60.175 58.200 -0.063 0.000 1.024 1169 S CB -0.646 62.517 63.200 -0.061 0.000 0.861 1169 S HN 0.585 nan 8.310 nan 0.000 0.456 1170 L N 1.474 122.641 121.223 -0.092 0.000 2.109 1170 L HA 0.263 4.603 4.340 0.000 0.000 0.207 1170 L C 2.237 179.073 176.870 -0.056 0.000 1.086 1170 L CA 1.203 55.992 54.840 -0.084 0.000 0.760 1170 L CB -0.663 41.321 42.059 -0.125 0.000 0.910 1170 L HN 0.379 nan 8.230 nan 0.000 0.437 1171 I N -0.442 120.095 120.570 -0.056 0.000 2.163 1171 I HA -0.320 3.850 4.170 0.000 0.000 0.243 1171 I C 2.364 178.469 176.117 -0.021 0.000 1.085 1171 I CA 1.614 62.894 61.300 -0.033 0.000 1.347 1171 I CB -0.399 37.581 38.000 -0.035 0.000 1.044 1171 I HN 0.343 nan 8.210 nan 0.000 0.408 1172 E N 0.890 121.075 120.200 -0.024 0.000 2.077 1172 E HA -0.221 4.129 4.350 0.000 0.000 0.193 1172 E C 2.346 178.939 176.600 -0.012 0.000 0.989 1172 E CA 1.326 57.718 56.400 -0.014 0.000 0.800 1172 E CB -0.213 29.479 29.700 -0.014 0.000 0.746 1172 E HN 0.533 nan 8.360 nan 0.000 0.452 1173 A N 0.983 123.792 122.820 -0.019 0.000 1.902 1173 A HA -0.135 4.185 4.320 0.000 0.000 0.217 1173 A C 2.508 180.085 177.584 -0.011 0.000 1.181 1173 A CA 1.098 53.126 52.037 -0.015 0.000 0.623 1173 A CB -0.607 18.380 19.000 -0.021 0.000 0.818 1173 A HN 0.108 nan 8.150 nan 0.000 0.443 1174 V N 0.213 120.120 119.914 -0.012 0.000 2.295 1174 V HA -0.228 3.892 4.120 0.000 0.000 0.246 1174 V C 2.733 178.827 176.094 -0.000 0.000 1.049 1174 V CA 2.052 64.349 62.300 -0.006 0.000 1.024 1174 V CB -0.761 31.059 31.823 -0.005 0.000 0.648 1174 V HN 0.449 nan 8.190 nan 0.000 0.447 1175 R N -0.009 120.491 120.500 0.001 0.000 2.092 1175 R HA -0.014 4.326 4.340 0.000 0.000 0.231 1175 R C 2.319 178.622 176.300 0.005 0.000 1.119 1175 R CA 0.979 57.082 56.100 0.006 0.000 0.970 1175 R CB -0.714 29.591 30.300 0.009 0.000 0.864 1175 R HN 0.481 nan 8.270 nan 0.000 0.440 1176 R N 1.157 121.658 120.500 0.002 0.000 2.105 1176 R HA -0.147 4.193 4.340 0.000 0.000 0.239 1176 R C 1.674 177.976 176.300 0.002 0.000 1.135 1176 R CA 1.565 57.667 56.100 0.002 0.000 0.967 1176 R CB -0.086 30.215 30.300 0.000 0.000 0.861 1176 R HN 0.460 nan 8.270 nan 0.000 0.442 1177 Q N -0.613 119.187 119.800 0.001 0.000 2.212 1177 Q HA 0.165 4.505 4.340 0.000 0.000 0.213 1177 Q C 0.406 176.408 176.000 0.003 0.000 0.874 1177 Q CA 0.420 56.224 55.803 0.001 0.000 0.965 1177 Q CB 0.722 29.460 28.738 -0.000 0.000 1.074 1177 Q HN 0.268 nan 8.270 nan 0.000 0.473 1178 G N 1.457 110.259 108.800 0.004 0.000 2.160 1178 G HA2 -0.274 3.686 3.960 0.000 0.000 0.251 1178 G HA3 -0.274 3.686 3.960 0.000 0.000 0.251 1178 G C -0.036 174.868 174.900 0.006 0.000 1.008 1178 G CA 0.168 45.271 45.100 0.006 0.000 0.724 1178 G HN 0.524 nan 8.290 nan 0.000 0.514 1179 I N 1.678 122.252 120.570 0.006 0.000 2.352 1179 I HA 0.276 4.446 4.170 0.000 0.000 0.290 1179 I C 1.480 177.604 176.117 0.012 0.000 1.036 1179 I CA 0.363 61.668 61.300 0.007 0.000 1.336 1179 I CB 1.442 39.446 38.000 0.005 0.000 1.407 1179 I HN 0.240 nan 8.210 nan 0.000 0.497 1180 S N 6.190 121.898 115.700 0.013 0.000 2.572 1180 S HA 0.238 4.708 4.470 0.000 0.000 0.228 1180 S C 0.512 175.126 174.600 0.024 0.000 0.963 1180 S CA -0.493 57.718 58.200 0.018 0.000 0.939 1180 S CB -0.180 63.030 63.200 0.016 0.000 0.804 1180 S HN 0.587 nan 8.310 nan 0.000 0.480 1181 I N 2.781 123.366 120.570 0.025 0.000 2.815 1181 I HA 0.161 4.332 4.170 0.000 0.000 0.291 1181 I C -2.484 173.665 176.117 0.053 0.000 1.209 1181 I CA -2.041 59.281 61.300 0.036 0.000 1.431 1181 I CB 0.887 38.906 38.000 0.030 0.000 1.351 1181 I HN 0.053 nan 8.210 nan 0.000 0.585 1182 P HA 0.200 nan 4.420 nan 0.000 0.267 1182 P C -1.028 176.345 177.300 0.121 0.000 1.205 1182 P CA 0.439 63.589 63.100 0.084 0.000 0.765 1182 P CB 0.386 32.145 31.700 0.098 0.000 0.828 1183 I N 2.782 123.404 120.570 0.088 0.000 2.545 1183 I HA 0.446 4.616 4.170 0.000 0.000 0.292 1183 I C -0.502 175.664 176.117 0.082 0.000 1.040 1183 I CA -0.998 60.363 61.300 0.101 0.000 1.068 1183 I CB 2.374 40.410 38.000 0.060 0.000 1.251 1183 I HN 0.054 nan 8.210 nan 0.000 0.424 1184 V N 5.205 125.192 119.914 0.121 0.000 2.656 1184 V HA 0.772 4.892 4.120 0.000 0.000 0.307 1184 V C 0.072 176.214 176.094 0.080 0.000 1.051 1184 V CA -0.197 62.156 62.300 0.088 0.000 0.893 1184 V CB 1.895 33.783 31.823 0.110 0.000 0.999 1184 V HN 0.829 nan 8.190 nan 0.000 0.426 1185 G N 5.179 114.002 108.800 0.039 0.000 2.420 1185 G HA2 0.607 4.567 3.960 0.000 0.000 0.284 1185 G HA3 0.607 4.567 3.960 0.000 0.000 0.284 1185 G C -1.103 173.796 174.900 -0.003 0.000 1.177 1185 G CA -0.258 44.845 45.100 0.005 0.000 0.841 1185 G HN 0.822 nan 8.290 nan 0.000 0.527 1186 I N -0.198 120.360 120.570 -0.020 0.000 2.894 1186 I HA 0.795 4.965 4.170 0.000 0.000 0.302 1186 I C -0.050 176.056 176.117 -0.019 0.000 1.188 1186 I CA -0.162 61.120 61.300 -0.030 0.000 1.014 1186 I CB 2.112 40.081 38.000 -0.051 0.000 1.242 1186 I HN 1.484 nan 8.210 nan 0.000 0.430 1187 G N 4.435 113.238 108.800 0.006 0.000 2.992 1187 G HA2 0.500 4.460 3.960 0.000 0.000 0.677 1187 G HA3 0.500 4.460 3.960 0.000 0.000 0.677 1187 G C 0.504 175.482 174.900 0.129 0.000 1.191 1187 G CA -0.173 44.950 45.100 0.039 0.000 1.178 1187 G HN 2.066 nan 8.290 nan 0.000 0.506 1188 G N 0.457 109.336 108.800 0.131 0.000 2.283 1188 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 1188 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 1188 G C 0.600 175.650 174.900 0.250 0.000 1.029 1188 G CA 0.706 45.912 45.100 0.177 0.000 0.840 1188 G HN 1.551 nan 8.290 nan 0.000 0.505 1189 I N 1.380 122.102 120.570 0.253 0.000 2.441 1189 I HA 0.442 4.612 4.170 0.000 0.000 0.287 1189 I C 1.158 177.445 176.117 0.285 0.000 1.049 1189 I CA 0.399 61.879 61.300 0.299 0.000 1.381 1189 I CB 1.118 39.274 38.000 0.260 0.000 1.409 1189 I HN 0.343 nan 8.210 nan 0.000 0.523 1190 T N 2.251 116.939 114.554 0.223 0.000 2.888 1190 T HA 0.516 4.866 4.350 0.000 0.000 0.288 1190 T C 0.997 175.694 174.700 -0.005 0.000 1.063 1190 T CA -0.775 61.431 62.100 0.176 0.000 1.010 1190 T CB 1.438 70.298 68.868 -0.014 0.000 1.214 1190 T HN 0.391 nan 8.240 nan 0.000 0.533 1191 I N 0.422 120.715 120.570 -0.462 0.000 2.361 1191 I HA -0.100 4.071 4.170 0.000 0.000 0.251 1191 I C 1.610 177.559 176.117 -0.280 0.000 1.133 1191 I CA 1.447 62.339 61.300 -0.681 0.000 1.413 1191 I CB -0.464 37.094 38.000 -0.736 0.000 1.073 1191 I HN 0.688 nan 8.210 nan 0.000 0.424 1192 D N 0.804 121.083 120.400 -0.202 0.000 2.224 1192 D HA -0.140 4.500 4.640 0.000 0.000 0.205 1192 D C 1.248 177.464 176.300 -0.140 0.000 0.965 1192 D CA 0.862 54.773 54.000 -0.148 0.000 0.852 1192 D CB -0.242 40.479 40.800 -0.132 0.000 0.947 1192 D HN 0.490 nan 8.370 nan 0.000 0.494 1193 N N -0.524 118.088 118.700 -0.146 0.000 2.200 1193 N HA 0.260 5.001 4.740 0.000 0.000 0.224 1193 N C 0.928 176.456 175.510 0.031 0.000 1.179 1193 N CA 0.049 53.006 53.050 -0.156 0.000 0.877 1193 N CB 0.098 38.271 38.487 -0.524 0.000 1.072 1193 N HN 0.041 nan 8.380 nan 0.000 0.519 1194 A N 0.665 123.509 122.820 0.040 0.000 1.897 1194 A HA 0.308 4.628 4.320 0.000 0.000 0.215 1194 A C 2.360 179.935 177.584 -0.016 0.000 1.181 1194 A CA 1.305 53.412 52.037 0.116 0.000 0.620 1194 A CB -1.007 18.125 19.000 0.221 0.000 0.821 1194 A HN 0.384 nan 8.150 nan 0.000 0.443 1195 A N 0.601 123.296 122.820 -0.209 0.000 1.892 1195 A HA -0.119 4.201 4.320 0.000 0.000 0.218 1195 A C 0.205 177.598 177.584 -0.317 0.000 1.188 1195 A CA 2.112 53.819 52.037 -0.550 0.000 0.631 1195 A CB -1.826 16.499 19.000 -1.126 0.000 0.822 1195 A HN 0.441 nan 8.150 nan 0.000 0.447 1196 P HA -0.102 nan 4.420 nan 0.000 0.219 1196 P C 1.507 178.808 177.300 0.000 0.000 1.146 1196 P CA 1.271 64.352 63.100 -0.031 0.000 0.808 1196 P CB -0.113 31.617 31.700 0.051 0.000 0.779 1197 V N -0.423 119.503 119.914 0.019 0.000 2.358 1197 V HA -0.200 3.920 4.120 0.000 0.000 0.246 1197 V C 2.272 178.373 176.094 0.012 0.000 1.047 1197 V CA 1.495 63.801 62.300 0.011 0.000 1.035 1197 V CB -0.991 30.854 31.823 0.036 0.000 0.658 1197 V HN 0.055 nan 8.190 nan 0.000 0.452 1198 I N 0.020 120.598 120.570 0.013 0.000 2.286 1198 I HA -0.197 3.973 4.170 0.000 0.000 0.245 1198 I C 2.573 178.726 176.117 0.059 0.000 1.104 1198 I CA 1.450 62.777 61.300 0.045 0.000 1.397 1198 I CB -1.340 36.706 38.000 0.077 0.000 1.072 1198 I HN 0.425 nan 8.210 nan 0.000 0.417 1199 Q N 0.614 120.445 119.800 0.050 0.000 2.226 1199 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 1199 Q C 2.230 178.259 176.000 0.049 0.000 0.975 1199 Q CA 1.617 57.466 55.803 0.078 0.000 0.866 1199 Q CB -0.196 28.588 28.738 0.077 0.000 0.915 1199 Q HN 0.531 nan 8.270 nan 0.000 0.440 1200 A N -0.200 122.637 122.820 0.027 0.000 2.119 1200 A HA 0.191 4.511 4.320 0.000 0.000 0.216 1200 A C 1.578 179.171 177.584 0.016 0.000 1.152 1200 A CA 1.161 53.207 52.037 0.014 0.000 0.708 1200 A CB -0.022 18.976 19.000 -0.005 0.000 0.805 1200 A HN 0.480 nan 8.150 nan 0.000 0.460 1201 G N -2.795 106.020 108.800 0.025 0.000 2.227 1201 G HA2 0.241 4.201 3.960 0.000 0.000 0.168 1201 G HA3 0.241 4.201 3.960 0.000 0.000 0.168 1201 G C 0.380 175.296 174.900 0.026 0.000 1.006 1201 G CA 0.060 45.175 45.100 0.026 0.000 0.684 1201 G HN 1.332 nan 8.290 nan 0.000 0.489 1202 A N 0.310 123.145 122.820 0.025 0.000 2.366 1202 A HA 0.568 4.888 4.320 0.000 0.000 0.249 1202 A C 0.919 178.523 177.584 0.034 0.000 1.084 1202 A CA 0.693 52.746 52.037 0.028 0.000 0.794 1202 A CB 0.346 19.359 19.000 0.023 0.000 1.034 1202 A HN 0.145 nan 8.150 nan 0.000 0.491 1203 D N 0.072 120.490 120.400 0.030 0.000 2.349 1203 D HA 0.310 4.950 4.640 0.000 0.000 0.214 1203 D C 0.698 177.008 176.300 0.017 0.000 1.063 1203 D CA 1.374 55.388 54.000 0.023 0.000 0.847 1203 D CB 0.622 41.428 40.800 0.011 0.000 0.933 1203 D HN 0.779 nan 8.370 nan 0.000 0.513 1204 G N 0.114 108.928 108.800 0.024 0.000 2.349 1204 G HA2 0.405 4.365 3.960 0.000 0.000 0.294 1204 G HA3 0.405 4.365 3.960 0.000 0.000 0.294 1204 G C -1.520 173.403 174.900 0.037 0.000 1.380 1204 G CA -0.403 44.713 45.100 0.027 0.000 0.811 1204 G HN 0.042 nan 8.290 nan 0.000 0.519 1205 V N -1.869 118.066 119.914 0.035 0.000 2.914 1205 V HA 0.962 5.082 4.120 0.000 0.000 0.314 1205 V C 0.038 176.117 176.094 -0.025 0.000 1.084 1205 V CA -0.248 62.064 62.300 0.021 0.000 0.963 1205 V CB 1.402 33.257 31.823 0.052 0.000 1.025 1205 V HN 1.760 nan 8.190 nan 0.000 0.432 1206 S N 4.993 120.660 115.700 -0.056 0.000 2.532 1206 S HA 0.947 5.417 4.470 0.000 0.000 0.301 1206 S C -0.511 173.997 174.600 -0.154 0.000 1.083 1206 S CA -0.719 57.396 58.200 -0.141 0.000 1.025 1206 S CB 1.937 64.963 63.200 -0.291 0.000 1.056 1206 S HN 1.740 nan 8.310 nan 0.000 0.494 1207 M N 1.469 120.977 119.600 -0.154 0.000 2.578 1207 M HA 0.585 5.065 4.480 0.000 0.000 0.276 1207 M C -1.614 174.715 176.300 0.050 0.000 1.245 1207 M CA -0.784 54.475 55.300 -0.068 0.000 0.871 1207 M CB 0.249 32.749 32.600 -0.167 0.000 1.722 1207 M HN 0.704 nan 8.290 nan 0.000 0.473 1208 I N -0.093 120.528 120.570 0.084 0.000 4.274 1208 I HA 0.158 4.328 4.170 0.000 0.000 0.246 1208 I C 1.820 178.081 176.117 0.239 0.000 1.052 1208 I CA 0.390 61.763 61.300 0.121 0.000 1.840 1208 I CB -0.230 37.763 38.000 -0.012 0.000 1.576 1208 I HN 0.785 nan 8.210 nan 0.000 0.451 1209 S N 1.583 117.370 115.700 0.143 0.000 2.387 1209 S HA -0.208 4.262 4.470 0.000 0.000 0.230 1209 S C 2.088 176.783 174.600 0.157 0.000 1.035 1209 S CA 1.561 59.842 58.200 0.136 0.000 1.014 1209 S CB -0.509 62.743 63.200 0.086 0.000 0.836 1209 S HN 0.535 nan 8.310 nan 0.000 0.466 1210 A N 0.558 123.492 122.820 0.191 0.000 2.084 1210 A HA -0.086 4.234 4.320 0.000 0.000 0.221 1210 A C 1.950 179.674 177.584 0.234 0.000 1.161 1210 A CA 1.326 53.508 52.037 0.242 0.000 0.653 1210 A CB -0.470 18.797 19.000 0.446 0.000 0.802 1210 A HN 0.552 nan 8.150 nan 0.000 0.457 1211 I N -1.532 119.153 120.570 0.191 0.000 3.366 1211 I HA -0.080 4.090 4.170 0.000 0.000 0.267 1211 I C 2.655 178.807 176.117 0.057 0.000 1.149 1211 I CA 0.948 62.269 61.300 0.035 0.000 1.436 1211 I CB -0.145 37.656 38.000 -0.332 0.000 1.379 1211 I HN 0.397 nan 8.210 nan 0.000 0.460 1212 S N 0.557 116.400 115.700 0.238 0.000 2.399 1212 S HA -0.172 4.298 4.470 0.000 0.000 0.231 1212 S C 1.659 176.348 174.600 0.148 0.000 1.022 1212 S CA 1.023 59.388 58.200 0.275 0.000 0.983 1212 S CB -0.220 63.200 63.200 0.367 0.000 0.803 1212 S HN 0.406 nan 8.310 nan 0.000 0.480 1213 Q N 0.782 120.651 119.800 0.115 0.000 2.282 1213 Q HA 0.483 4.823 4.340 0.000 0.000 0.206 1213 Q C 0.506 176.539 176.000 0.054 0.000 0.878 1213 Q CA 0.328 56.176 55.803 0.074 0.000 0.944 1213 Q CB 0.497 29.274 28.738 0.064 0.000 1.100 1213 Q HN 0.694 nan 8.270 nan 0.000 0.509 1214 A N 1.761 124.613 122.820 0.054 0.000 2.425 1214 A HA 0.077 4.397 4.320 0.000 0.000 0.249 1214 A C 1.281 178.878 177.584 0.022 0.000 1.084 1214 A CA -0.159 51.897 52.037 0.033 0.000 0.781 1214 A CB 0.358 19.376 19.000 0.030 0.000 1.019 1214 A HN 0.335 nan 8.150 nan 0.000 0.490 1215 E N 0.798 121.005 120.200 0.013 0.000 2.204 1215 E HA -0.147 4.203 4.350 0.000 0.000 0.195 1215 E C -0.265 176.339 176.600 0.007 0.000 0.990 1215 E CA 1.223 57.628 56.400 0.009 0.000 0.821 1215 E CB 0.131 29.833 29.700 0.004 0.000 0.750 1215 E HN 0.504 nan 8.360 nan 0.000 0.477 1216 D N 0.418 120.820 120.400 0.002 0.000 2.400 1216 D HA 0.183 4.823 4.640 0.000 0.000 0.272 1216 D C -2.105 174.190 176.300 -0.008 0.000 1.220 1216 D CA -2.501 51.497 54.000 -0.003 0.000 0.897 1216 D CB 1.426 42.222 40.800 -0.006 0.000 1.134 1216 D HN -0.184 nan 8.370 nan 0.000 0.507 1217 P HA -0.143 nan 4.420 nan 0.000 0.216 1217 P C 1.228 178.493 177.300 -0.057 0.000 1.150 1217 P CA 0.879 63.952 63.100 -0.045 0.000 0.843 1217 P CB 0.540 32.210 31.700 -0.050 0.000 0.787 1218 E N -0.636 119.543 120.200 -0.035 0.000 2.051 1218 E HA -0.137 4.213 4.350 0.000 0.000 0.192 1218 E C 1.855 178.447 176.600 -0.013 0.000 0.991 1218 E CA 1.330 57.714 56.400 -0.027 0.000 0.799 1218 E CB -0.247 29.444 29.700 -0.014 0.000 0.748 1218 E HN 0.107 nan 8.360 nan 0.000 0.449 1219 S N 0.339 116.034 115.700 -0.010 0.000 2.383 1219 S HA -0.119 4.351 4.470 0.000 0.000 0.227 1219 S C 1.972 176.570 174.600 -0.003 0.000 1.026 1219 S CA 0.865 59.061 58.200 -0.007 0.000 0.981 1219 S CB -0.155 63.038 63.200 -0.012 0.000 0.818 1219 S HN 0.451 nan 8.310 nan 0.000 0.472 1220 A N 1.721 124.542 122.820 0.002 0.000 1.877 1220 A HA 0.061 4.381 4.320 0.000 0.000 0.216 1220 A C 2.370 180.035 177.584 0.135 0.000 1.186 1220 A CA 1.769 53.824 52.037 0.030 0.000 0.620 1220 A CB -1.148 17.883 19.000 0.052 0.000 0.822 1220 A HN 0.517 nan 8.150 nan 0.000 0.443 1221 A N -0.438 122.438 122.820 0.093 0.000 1.933 1221 A HA -0.165 4.155 4.320 0.000 0.000 0.218 1221 A C 2.250 179.911 177.584 0.127 0.000 1.175 1221 A CA 1.794 53.898 52.037 0.113 0.000 0.628 1221 A CB -0.487 18.493 19.000 -0.033 0.000 0.814 1221 A HN 0.573 nan 8.150 nan 0.000 0.444 1222 R N -0.037 120.502 120.500 0.065 0.000 2.081 1222 R HA -0.126 4.214 4.340 0.000 0.000 0.235 1222 R C 2.052 178.387 176.300 0.058 0.000 1.131 1222 R CA 1.800 57.932 56.100 0.052 0.000 0.960 1222 R CB -0.236 30.078 30.300 0.023 0.000 0.856 1222 R HN 0.509 nan 8.270 nan 0.000 0.436 1223 K N -0.563 119.853 120.400 0.027 0.000 2.097 1223 K HA -0.144 4.176 4.320 0.000 0.000 0.206 1223 K C 1.947 178.544 176.600 -0.004 0.000 1.049 1223 K CA 1.463 57.734 56.287 -0.027 0.000 0.933 1223 K CB -0.191 32.241 32.500 -0.113 0.000 0.717 1223 K HN 0.112 nan 8.250 nan 0.000 0.442 1224 F N 1.278 121.232 119.950 0.006 0.000 2.102 1224 F HA -0.161 4.366 4.527 0.000 0.000 0.298 1224 F C 2.630 178.449 175.800 0.032 0.000 1.105 1224 F CA 1.290 59.301 58.000 0.019 0.000 1.239 1224 F CB -0.266 38.742 39.000 0.015 0.000 0.991 1224 F HN -0.095 nan 8.300 nan 0.000 0.474 1225 R N 1.192 121.831 120.500 0.232 0.000 2.083 1225 R HA -0.193 4.147 4.340 0.000 0.000 0.237 1225 R C 2.152 178.520 176.300 0.113 0.000 1.137 1225 R CA 2.159 58.344 56.100 0.142 0.000 0.951 1225 R CB -0.799 29.560 30.300 0.097 0.000 0.851 1225 R HN 0.540 nan 8.270 nan 0.000 0.434 1226 E N -0.751 119.503 120.200 0.091 0.000 2.106 1226 E HA -0.221 4.129 4.350 0.000 0.000 0.192 1226 E C 1.735 178.394 176.600 0.097 0.000 0.984 1226 E CA 1.336 57.779 56.400 0.071 0.000 0.806 1226 E CB -0.286 29.441 29.700 0.045 0.000 0.750 1226 E HN 0.380 nan 8.360 nan 0.000 0.458 1227 E N 1.270 121.540 120.200 0.117 0.000 2.047 1227 E HA -0.147 4.203 4.350 0.000 0.000 0.191 1227 E C 2.047 178.795 176.600 0.247 0.000 0.987 1227 E CA 1.196 57.699 56.400 0.170 0.000 0.799 1227 E CB -0.062 29.697 29.700 0.099 0.000 0.752 1227 E HN 0.256 nan 8.360 nan 0.000 0.449 1228 I N 1.033 121.724 120.570 0.202 0.000 2.226 1228 I HA -0.234 3.936 4.170 0.000 0.000 0.245 1228 I C 2.300 178.518 176.117 0.168 0.000 1.100 1228 I CA 1.410 62.825 61.300 0.191 0.000 1.374 1228 I CB -1.370 36.724 38.000 0.156 0.000 1.057 1228 I HN 0.309 nan 8.210 nan 0.000 0.413 1229 Q N 0.070 119.946 119.800 0.126 0.000 2.124 1229 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 1229 Q C 2.201 178.243 176.000 0.070 0.000 0.977 1229 Q CA 2.056 57.909 55.803 0.083 0.000 0.850 1229 Q CB -0.271 28.503 28.738 0.060 0.000 0.901 1229 Q HN 0.473 nan 8.270 nan 0.000 0.429 1230 T N 0.011 114.614 114.554 0.081 0.000 2.708 1230 T HA -0.165 4.185 4.350 0.000 0.000 0.266 1230 T C 1.190 175.825 174.700 -0.108 0.000 1.037 1230 T CA 1.301 63.391 62.100 -0.018 0.000 1.146 1230 T CB -0.278 68.576 68.868 -0.023 0.000 0.865 1230 T HN 0.317 nan 8.240 nan 0.000 0.435 1231 Y N 0.974 121.292 120.300 0.030 0.000 2.544 1231 Y HA 0.204 4.754 4.550 0.000 0.000 0.286 1231 Y C 2.237 178.154 175.900 0.028 0.000 1.141 1231 Y CA 0.320 58.438 58.100 0.030 0.000 1.299 1231 Y CB -0.008 38.475 38.460 0.038 0.000 1.030 1231 Y HN 0.119 nan 8.280 nan 0.000 0.543 1232 K N -1.187 119.294 120.400 0.134 0.000 2.361 1232 K HA -0.034 4.286 4.320 0.000 0.000 0.196 1232 K C 2.127 178.753 176.600 0.042 0.000 1.039 1232 K CA 0.883 57.222 56.287 0.086 0.000 1.001 1232 K CB 0.021 32.566 32.500 0.076 0.000 0.795 1232 K HN 0.092 nan 8.250 nan 0.000 0.495 1233 T N 0.054 114.618 114.554 0.018 0.000 2.788 1233 T HA -0.095 4.255 4.350 0.000 0.000 0.268 1233 T C 1.655 176.351 174.700 -0.007 0.000 1.044 1233 T CA 1.634 63.732 62.100 -0.003 0.000 1.139 1233 T CB -0.083 68.770 68.868 -0.025 0.000 0.867 1233 T HN 0.401 nan 8.240 nan 0.000 0.454 1234 G N -0.180 108.612 108.800 -0.013 0.000 3.126 1234 G HA2 0.567 4.527 3.960 0.000 0.000 0.224 1234 G HA3 0.567 4.527 3.960 0.000 0.000 0.224 1234 G C 0.395 175.304 174.900 0.016 0.000 1.142 1234 G CA 0.562 45.657 45.100 -0.009 0.000 0.759 1234 G HN 0.847 nan 8.290 nan 0.000 0.550 1235 R N 0.000 120.520 120.500 0.033 0.000 2.786 1235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1235 R CA 0.000 nan 56.100 nan 0.000 0.921 1235 R CB 0.000 nan 30.300 nan 0.000 0.687 1235 R HN 0.000 nan 8.270 nan 0.000 0.535