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 1pp6_1_B DATA FIRST_RESID 1005 DATA SEQUENCE NVFQPVDQLP EDLIPSSIQV LKFSGKYLKL EQDKAYFDWP GFKTAIDNYT DATA SEQUENCE GEDLSFDKYD QSTINQQSQE VGAMVDKIAK FLHDAFAAVV DLSKLAAIIL DATA SEQUENCE NTFTNLEEES SSGFLQFNTN NVKKNSSWEY RVLFSVPFGD NAPSYFYSLV DATA SEQUENCE TTILITADIE EKTGWWGLTS STKKNFAVQI DALELVVKKG FKAP 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 1005 N HA 0.000 nan 4.740 nan 0.000 0.220 1005 N C 0.000 175.583 175.510 0.122 0.000 1.280 1005 N CA 0.000 53.115 53.050 0.108 0.000 0.885 1005 N CB 0.000 38.556 38.487 0.115 0.000 1.341 1006 V N -2.440 117.522 119.914 0.079 0.000 3.141 1006 V HA 0.361 4.481 4.120 0.000 0.000 0.265 1006 V C -0.162 175.800 176.094 -0.220 0.000 1.126 1006 V CA 1.368 63.646 62.300 -0.037 0.000 1.141 1006 V CB -0.810 30.982 31.823 -0.052 0.000 0.743 1006 V HN 0.484 nan 8.190 nan 0.000 0.492 1007 F N 0.364 120.300 119.950 -0.023 0.000 2.563 1007 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 1007 F C 0.054 175.723 175.800 -0.219 0.000 1.076 1007 F CA -1.015 56.890 58.000 -0.159 0.000 0.921 1007 F CB 1.969 40.794 39.000 -0.291 0.000 1.209 1007 F HN -0.033 nan 8.300 nan 0.000 0.462 1008 Q N 4.608 124.187 119.800 -0.368 0.000 2.337 1008 Q HA 0.346 4.686 4.340 0.000 0.000 0.255 1008 Q C -2.606 173.168 176.000 -0.377 0.000 0.997 1008 Q CA -1.806 53.577 55.803 -0.700 0.000 0.925 1008 Q CB 1.075 28.957 28.738 -1.428 0.000 1.212 1008 Q HN 0.196 nan 8.270 nan 0.000 0.436 1009 P HA -0.003 nan 4.420 nan 0.000 0.266 1009 P C -1.467 175.755 177.300 -0.130 0.000 1.215 1009 P CA 0.181 63.198 63.100 -0.138 0.000 0.763 1009 P CB 0.709 32.368 31.700 -0.069 0.000 0.806 1010 V N 4.099 123.951 119.914 -0.103 0.000 2.567 1010 V HA 0.559 4.679 4.120 0.000 0.000 0.298 1010 V C -0.695 175.454 176.094 0.092 0.000 1.047 1010 V CA -0.546 61.768 62.300 0.022 0.000 0.880 1010 V CB 2.037 33.939 31.823 0.132 0.000 1.009 1010 V HN 0.645 nan 8.190 nan 0.000 0.429 1011 D N 2.945 123.382 120.400 0.062 0.000 2.745 1011 D HA 0.263 4.903 4.640 0.000 0.000 0.221 1011 D C -0.917 175.393 176.300 0.017 0.000 1.237 1011 D CA -0.700 53.328 54.000 0.046 0.000 0.781 1011 D CB 1.553 42.349 40.800 -0.007 0.000 1.575 1011 D HN 0.423 nan 8.370 nan 0.000 0.482 1012 Q N 1.628 121.440 119.800 0.019 0.000 2.824 1012 Q HA 0.427 4.767 4.340 0.000 0.000 0.371 1012 Q C -0.377 175.622 176.000 -0.001 0.000 1.071 1012 Q CA -0.356 55.451 55.803 0.007 0.000 1.064 1012 Q CB 0.851 29.595 28.738 0.011 0.000 1.332 1012 Q HN 0.358 nan 8.270 nan 0.000 0.445 1013 L N 0.657 121.861 121.223 -0.031 0.000 2.322 1013 L HA 0.650 4.990 4.340 0.000 0.000 0.269 1013 L C -2.216 174.625 176.870 -0.049 0.000 1.012 1013 L CA -2.335 52.471 54.840 -0.056 0.000 0.815 1013 L CB 1.155 43.119 42.059 -0.159 0.000 1.295 1013 L HN 0.105 nan 8.230 nan 0.000 0.438 1014 P HA 0.217 nan 4.420 nan 0.000 0.282 1014 P C 0.059 177.334 177.300 -0.042 0.000 1.249 1014 P CA -0.576 62.509 63.100 -0.025 0.000 0.806 1014 P CB 0.817 32.514 31.700 -0.004 0.000 0.984 1015 E N 0.884 121.065 120.200 -0.031 0.000 2.196 1015 E HA -0.343 4.007 4.350 0.000 0.000 0.222 1015 E C 0.902 177.478 176.600 -0.040 0.000 1.072 1015 E CA 2.411 58.791 56.400 -0.033 0.000 0.902 1015 E CB -0.514 29.174 29.700 -0.019 0.000 0.780 1015 E HN 0.602 nan 8.360 nan 0.000 0.467 1016 D N 0.408 120.791 120.400 -0.029 0.000 2.149 1016 D HA -0.126 4.514 4.640 0.000 0.000 0.198 1016 D C 1.694 177.973 176.300 -0.036 0.000 0.990 1016 D CA 0.877 54.864 54.000 -0.022 0.000 0.839 1016 D CB -0.043 40.755 40.800 -0.004 0.000 0.948 1016 D HN 0.147 nan 8.370 nan 0.000 0.460 1017 L N 0.478 121.655 121.223 -0.076 0.000 2.591 1017 L HA 0.048 4.388 4.340 0.000 0.000 0.228 1017 L C 1.497 178.185 176.870 -0.304 0.000 1.133 1017 L CA -0.189 54.552 54.840 -0.164 0.000 0.880 1017 L CB 0.074 42.007 42.059 -0.210 0.000 1.033 1017 L HN 0.121 nan 8.230 nan 0.000 0.450 1018 I N 0.814 121.274 120.570 -0.183 0.000 2.162 1018 I HA -0.100 4.070 4.170 0.000 0.000 0.238 1018 I C 0.057 176.116 176.117 -0.097 0.000 1.076 1018 I CA 1.258 62.463 61.300 -0.159 0.000 1.353 1018 I CB -2.279 35.666 38.000 -0.091 0.000 1.063 1018 I HN 0.093 nan 8.210 nan 0.000 0.408 1019 P HA -0.163 nan 4.420 nan 0.000 0.217 1019 P C 2.026 179.335 177.300 0.016 0.000 1.158 1019 P CA 2.036 65.127 63.100 -0.015 0.000 0.887 1019 P CB 0.011 31.706 31.700 -0.009 0.000 0.792 1020 S N -0.490 115.239 115.700 0.049 0.000 2.355 1020 S HA -0.153 4.317 4.470 0.000 0.000 0.222 1020 S C 2.161 176.934 174.600 0.287 0.000 1.031 1020 S CA 1.718 60.038 58.200 0.198 0.000 0.993 1020 S CB -1.230 62.181 63.200 0.353 0.000 0.859 1020 S HN 0.345 nan 8.310 nan 0.000 0.453 1021 S N 2.494 118.227 115.700 0.055 0.000 2.365 1021 S HA -0.137 4.333 4.470 0.000 0.000 0.225 1021 S C 1.824 176.496 174.600 0.119 0.000 1.039 1021 S CA 1.106 59.335 58.200 0.048 0.000 1.033 1021 S CB -0.787 62.223 63.200 -0.317 0.000 0.887 1021 S HN 0.291 nan 8.310 nan 0.000 0.447 1022 I N 2.349 122.947 120.570 0.046 0.000 2.113 1022 I HA -0.197 3.973 4.170 0.000 0.000 0.242 1022 I C 2.933 179.112 176.117 0.103 0.000 1.064 1022 I CA 1.629 62.960 61.300 0.052 0.000 1.320 1022 I CB -1.650 36.362 38.000 0.021 0.000 1.028 1022 I HN 0.423 nan 8.210 nan 0.000 0.406 1023 Q N 0.268 120.133 119.800 0.108 0.000 2.061 1023 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 1023 Q C 2.515 178.685 176.000 0.283 0.000 0.984 1023 Q CA 1.317 57.166 55.803 0.076 0.000 0.846 1023 Q CB -0.899 27.755 28.738 -0.139 0.000 0.902 1023 Q HN 0.402 nan 8.270 nan 0.000 0.421 1024 V N 1.407 121.609 119.914 0.480 0.000 2.324 1024 V HA -0.264 3.856 4.120 0.000 0.000 0.250 1024 V C 2.365 178.666 176.094 0.344 0.000 1.060 1024 V CA 1.722 64.353 62.300 0.552 0.000 1.042 1024 V CB -0.717 31.352 31.823 0.411 0.000 0.650 1024 V HN 0.235 nan 8.190 nan 0.000 0.450 1025 L N 0.522 121.866 121.223 0.202 0.000 2.027 1025 L HA -0.123 4.217 4.340 0.000 0.000 0.206 1025 L C 2.445 179.408 176.870 0.156 0.000 1.074 1025 L CA 2.188 57.090 54.840 0.104 0.000 0.745 1025 L CB -0.899 41.200 42.059 0.067 0.000 0.898 1025 L HN 0.257 nan 8.230 nan 0.000 0.433 1026 K N -1.321 119.183 120.400 0.173 0.000 2.218 1026 K HA -0.256 4.064 4.320 0.000 0.000 0.205 1026 K C 2.053 178.796 176.600 0.239 0.000 1.046 1026 K CA 1.766 58.153 56.287 0.166 0.000 0.933 1026 K CB -0.319 32.258 32.500 0.128 0.000 0.728 1026 K HN 0.372 nan 8.250 nan 0.000 0.454 1027 F N 1.384 121.448 119.950 0.189 0.000 2.085 1027 F HA -0.148 4.379 4.527 -0.000 0.000 0.284 1027 F C 2.589 178.607 175.800 0.364 0.000 1.127 1027 F CA 1.919 60.093 58.000 0.291 0.000 1.164 1027 F CB -0.976 38.244 39.000 0.367 0.000 1.035 1027 F HN 0.117 nan 8.300 nan 0.000 0.481 1028 S N 0.337 116.113 115.700 0.126 0.000 2.407 1028 S HA -0.189 4.281 4.470 0.000 0.000 0.235 1028 S C 2.335 176.977 174.600 0.070 0.000 1.036 1028 S CA 1.331 59.396 58.200 -0.225 0.000 1.013 1028 S CB -1.886 60.936 63.200 -0.630 0.000 0.820 1028 S HN 0.584 nan 8.310 nan 0.000 0.476 1029 G N 3.045 111.936 108.800 0.152 0.000 2.491 1029 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 1029 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 1029 G C 0.952 175.961 174.900 0.181 0.000 1.180 1029 G CA 0.910 46.145 45.100 0.224 0.000 0.774 1029 G HN 0.854 nan 8.290 nan 0.000 0.562 1030 K N -0.612 119.841 120.400 0.088 0.000 2.449 1030 K HA 0.274 4.594 4.320 0.000 0.000 0.237 1030 K C -1.093 175.276 176.600 -0.384 0.000 1.265 1030 K CA -0.141 56.082 56.287 -0.107 0.000 1.193 1030 K CB -0.364 32.021 32.500 -0.191 0.000 1.515 1030 K HN 0.375 nan 8.250 nan 0.000 0.259 1031 Y N 1.367 121.673 120.300 0.011 0.000 2.810 1031 Y HA 0.227 4.777 4.550 -0.000 0.000 0.272 1031 Y C -1.173 174.701 175.900 -0.044 0.000 0.938 1031 Y CA -0.839 57.229 58.100 -0.054 0.000 1.129 1031 Y CB 0.728 39.106 38.460 -0.137 0.000 1.192 1031 Y HN 0.239 nan 8.280 nan 0.000 0.630 1032 L N 0.751 122.012 121.223 0.064 0.000 2.309 1032 L HA 0.448 4.788 4.340 0.000 0.000 0.282 1032 L C 0.412 177.309 176.870 0.044 0.000 1.036 1032 L CA -0.529 54.361 54.840 0.083 0.000 0.806 1032 L CB 1.189 43.283 42.059 0.058 0.000 1.220 1032 L HN 0.075 nan 8.230 nan 0.000 0.429 1033 K N 3.567 124.020 120.400 0.090 0.000 2.758 1033 K HA 0.295 4.615 4.320 0.000 0.000 0.250 1033 K C -0.647 176.009 176.600 0.094 0.000 1.268 1033 K CA -0.202 56.139 56.287 0.090 0.000 1.228 1033 K CB -0.205 32.371 32.500 0.127 0.000 1.715 1033 K HN 0.463 nan 8.250 nan 0.000 0.334 1034 L N 3.545 124.791 121.223 0.039 0.000 2.791 1034 L HA -0.124 4.216 4.340 0.000 0.000 0.276 1034 L C 0.412 177.296 176.870 0.023 0.000 1.136 1034 L CA 0.753 55.599 54.840 0.011 0.000 1.008 1034 L CB -0.628 41.425 42.059 -0.010 0.000 1.348 1034 L HN 0.470 nan 8.230 nan 0.000 0.476 1035 E N 3.975 124.197 120.200 0.038 0.000 2.281 1035 E HA 0.339 4.689 4.350 0.000 0.000 0.266 1035 E C -0.553 176.064 176.600 0.028 0.000 0.893 1035 E CA -0.824 55.604 56.400 0.046 0.000 0.798 1035 E CB 1.227 30.979 29.700 0.087 0.000 1.245 1035 E HN 0.440 nan 8.360 nan 0.000 0.410 1036 Q N 2.040 121.844 119.800 0.006 0.000 2.503 1036 Q HA -0.258 4.082 4.340 0.000 0.000 0.267 1036 Q C -0.137 175.843 176.000 -0.032 0.000 1.030 1036 Q CA 0.960 56.758 55.803 -0.008 0.000 1.041 1036 Q CB -1.214 27.524 28.738 0.001 0.000 1.406 1036 Q HN 0.978 nan 8.270 nan 0.000 0.524 1037 D N -0.510 119.866 120.400 -0.039 0.000 2.978 1037 D HA -0.182 4.458 4.640 0.000 0.000 0.205 1037 D C -0.553 175.683 176.300 -0.107 0.000 1.093 1037 D CA 1.973 55.938 54.000 -0.058 0.000 1.006 1037 D CB -0.352 40.421 40.800 -0.046 0.000 1.116 1037 D HN 0.564 nan 8.370 nan 0.000 0.419 1038 K N 0.663 120.984 120.400 -0.132 0.000 2.222 1038 K HA 0.573 4.893 4.320 0.000 0.000 0.243 1038 K C 0.338 176.668 176.600 -0.451 0.000 1.160 1038 K CA 0.152 56.265 56.287 -0.290 0.000 1.090 1038 K CB 0.747 33.122 32.500 -0.208 0.000 1.694 1038 K HN 0.258 nan 8.250 nan 0.000 0.361 1039 A N 2.244 124.854 122.820 -0.349 0.000 2.531 1039 A HA 0.222 4.542 4.320 0.000 0.000 0.236 1039 A C -0.719 176.594 177.584 -0.452 0.000 1.062 1039 A CA 0.564 52.446 52.037 -0.258 0.000 0.760 1039 A CB 0.023 18.937 19.000 -0.145 0.000 0.995 1039 A HN 0.531 nan 8.150 nan 0.000 0.501 1040 Y N -0.991 119.331 120.300 0.037 0.000 2.715 1040 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 1040 Y C -0.427 175.560 175.900 0.145 0.000 1.197 1040 Y CA -0.925 57.225 58.100 0.082 0.000 1.079 1040 Y CB 1.343 39.852 38.460 0.083 0.000 1.298 1040 Y HN 0.694 nan 8.280 nan 0.000 0.477 1041 F N 1.573 121.644 119.950 0.201 0.000 2.394 1041 F HA 0.272 4.799 4.527 0.000 0.000 0.340 1041 F C 0.187 176.049 175.800 0.104 0.000 1.105 1041 F CA -0.595 57.438 58.000 0.054 0.000 1.124 1041 F CB 0.748 39.717 39.000 -0.051 0.000 1.145 1041 F HN 0.493 nan 8.300 nan 0.000 0.505 1042 D N 5.655 125.735 120.400 -0.534 0.000 2.631 1042 D HA 0.041 4.681 4.640 0.000 0.000 0.227 1042 D C 0.597 176.548 176.300 -0.581 0.000 1.146 1042 D CA -0.164 53.615 54.000 -0.367 0.000 1.009 1042 D CB -0.200 40.528 40.800 -0.120 0.000 1.057 1042 D HN 0.601 nan 8.370 nan 0.000 0.509 1043 W N 1.863 122.865 121.300 -0.497 0.000 2.321 1043 W HA -0.123 4.537 4.660 -0.000 0.000 0.306 1043 W C -0.725 175.707 176.519 -0.145 0.000 1.217 1043 W CA 0.975 58.148 57.345 -0.287 0.000 1.257 1043 W CB -1.069 28.390 29.460 -0.001 0.000 1.145 1043 W HN 0.456 nan 8.180 nan 0.000 0.509 1044 P HA -0.159 nan 4.420 nan 0.000 0.214 1044 P C 1.787 179.109 177.300 0.037 0.000 1.163 1044 P CA 2.714 65.848 63.100 0.056 0.000 0.883 1044 P CB -0.536 31.190 31.700 0.044 0.000 0.788 1045 G N -0.614 108.228 108.800 0.069 0.000 2.545 1045 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 1045 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 1045 G C 1.430 176.384 174.900 0.091 0.000 1.218 1045 G CA 0.767 45.970 45.100 0.172 0.000 0.787 1045 G HN 0.145 nan 8.290 nan 0.000 0.571 1046 F N 2.035 121.758 119.950 -0.379 0.000 2.043 1046 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 1046 F C 2.709 178.309 175.800 -0.334 0.000 1.118 1046 F CA 2.214 59.682 58.000 -0.886 0.000 1.202 1046 F CB -0.299 38.184 39.000 -0.862 0.000 0.965 1046 F HN -0.046 nan 8.300 nan 0.000 0.482 1047 K N 0.084 120.384 120.400 -0.167 0.000 2.066 1047 K HA -0.260 4.060 4.320 0.000 0.000 0.221 1047 K C 1.950 178.396 176.600 -0.256 0.000 1.056 1047 K CA 2.507 58.658 56.287 -0.226 0.000 0.950 1047 K CB -1.440 30.988 32.500 -0.121 0.000 0.726 1047 K HN 0.399 nan 8.250 nan 0.000 0.456 1048 T N 1.325 115.801 114.554 -0.130 0.000 2.544 1048 T HA -0.263 4.087 4.350 0.000 0.000 0.264 1048 T C 1.912 176.578 174.700 -0.055 0.000 1.096 1048 T CA 2.372 64.436 62.100 -0.060 0.000 1.181 1048 T CB -0.721 68.160 68.868 0.022 0.000 0.864 1048 T HN 0.454 nan 8.240 nan 0.000 0.415 1049 A N 1.960 124.767 122.820 -0.021 0.000 1.900 1049 A HA -0.258 4.062 4.320 0.000 0.000 0.225 1049 A C 2.278 179.896 177.584 0.056 0.000 1.414 1049 A CA 2.345 54.447 52.037 0.108 0.000 0.702 1049 A CB -1.168 17.899 19.000 0.111 0.000 0.845 1049 A HN 0.480 nan 8.150 nan 0.000 0.478 1050 I N -0.016 120.433 120.570 -0.201 0.000 2.099 1050 I HA -0.190 3.980 4.170 0.000 0.000 0.239 1050 I C 0.497 176.592 176.117 -0.036 0.000 1.066 1050 I CA 1.614 62.803 61.300 -0.185 0.000 1.324 1050 I CB -1.830 35.952 38.000 -0.363 0.000 1.037 1050 I HN 0.321 nan 8.210 nan 0.000 0.401 1051 D N 0.943 121.289 120.400 -0.089 0.000 2.994 1051 D HA 0.102 4.742 4.640 0.000 0.000 0.240 1051 D C 0.979 177.282 176.300 0.005 0.000 1.195 1051 D CA 0.173 54.156 54.000 -0.030 0.000 0.957 1051 D CB -0.358 40.390 40.800 -0.086 0.000 1.105 1051 D HN 0.411 nan 8.370 nan 0.000 0.477 1052 N N -0.526 118.208 118.700 0.056 0.000 1.939 1052 N HA -0.130 4.610 4.740 0.000 0.000 0.265 1052 N C -0.453 175.123 175.510 0.110 0.000 1.348 1052 N CA -0.333 52.760 53.050 0.071 0.000 0.746 1052 N CB 0.028 38.566 38.487 0.085 0.000 1.341 1052 N HN 0.087 nan 8.380 nan 0.000 0.582 1053 Y N 2.891 123.194 120.300 0.004 0.000 2.810 1053 Y HA 0.056 4.606 4.550 0.000 0.000 0.332 1053 Y C 0.163 176.065 175.900 0.003 0.000 1.243 1053 Y CA 1.181 59.281 58.100 0.000 0.000 1.537 1053 Y CB 0.824 39.250 38.460 -0.057 0.000 1.265 1053 Y HN -0.130 nan 8.280 nan 0.000 0.572 1054 T N 5.496 119.570 114.554 -0.800 0.000 3.016 1054 T HA 0.638 4.988 4.350 0.000 0.000 0.335 1054 T C -0.235 173.900 174.700 -0.941 0.000 1.176 1054 T CA 0.409 62.136 62.100 -0.621 0.000 0.987 1054 T CB -1.211 67.466 68.868 -0.318 0.000 1.073 1054 T HN 1.111 nan 8.240 nan 0.000 0.547 1055 G N 3.046 111.443 108.800 -0.671 0.000 2.321 1055 G HA2 0.296 4.256 3.960 0.000 0.000 0.298 1055 G HA3 0.296 4.256 3.960 0.000 0.000 0.298 1055 G C -0.239 174.649 174.900 -0.020 0.000 1.385 1055 G CA -0.099 44.803 45.100 -0.330 0.000 0.856 1055 G HN 0.475 nan 8.290 nan 0.000 0.584 1056 E N -1.475 118.762 120.200 0.063 0.000 2.539 1056 E HA 0.146 4.496 4.350 0.000 0.000 0.215 1056 E C 0.143 176.788 176.600 0.075 0.000 0.965 1056 E CA 0.542 56.980 56.400 0.064 0.000 1.019 1056 E CB 0.318 30.035 29.700 0.028 0.000 1.059 1056 E HN 0.327 nan 8.360 nan 0.000 0.496 1057 D N 2.015 122.481 120.400 0.111 0.000 3.060 1057 D HA 0.223 4.863 4.640 0.000 0.000 0.245 1057 D C -0.015 176.219 176.300 -0.110 0.000 1.274 1057 D CA -0.197 53.815 54.000 0.020 0.000 0.864 1057 D CB 0.310 41.149 40.800 0.065 0.000 1.073 1057 D HN 0.282 nan 8.370 nan 0.000 0.473 1058 L N -0.272 120.875 121.223 -0.127 0.000 3.546 1058 L HA 0.302 4.642 4.340 0.000 0.000 0.258 1058 L C -1.912 174.875 176.870 -0.139 0.000 0.984 1058 L CA 0.002 54.631 54.840 -0.351 0.000 1.078 1058 L CB 1.076 42.638 42.059 -0.828 0.000 1.801 1058 L HN 0.144 nan 8.230 nan 0.000 0.497 1059 S N 2.729 118.354 115.700 -0.124 0.000 2.550 1059 S HA 0.666 5.136 4.470 0.000 0.000 0.270 1059 S C -1.020 173.614 174.600 0.056 0.000 1.145 1059 S CA -0.755 57.443 58.200 -0.004 0.000 0.852 1059 S CB 1.787 64.989 63.200 0.003 0.000 1.119 1059 S HN 0.650 nan 8.310 nan 0.000 0.465 1060 F N 2.284 122.228 119.950 -0.010 0.000 2.399 1060 F HA 0.559 5.086 4.527 0.000 0.000 0.342 1060 F C 0.759 176.606 175.800 0.078 0.000 1.106 1060 F CA -0.613 57.407 58.000 0.033 0.000 1.196 1060 F CB 1.208 40.225 39.000 0.028 0.000 1.163 1060 F HN 0.852 nan 8.300 nan 0.000 0.547 1061 D N 2.439 122.392 120.400 -0.746 0.000 3.105 1061 D HA 0.102 4.742 4.640 0.000 0.000 0.291 1061 D C -0.634 175.105 176.300 -0.935 0.000 1.218 1061 D CA 0.728 54.385 54.000 -0.572 0.000 1.029 1061 D CB 0.452 41.196 40.800 -0.094 0.000 1.207 1061 D HN 0.614 nan 8.370 nan 0.000 0.437 1062 K N -0.610 119.329 120.400 -0.769 0.000 2.572 1062 K HA 0.175 4.495 4.320 0.000 0.000 0.263 1062 K C -2.055 174.904 176.600 0.597 0.000 0.932 1062 K CA -0.869 55.301 56.287 -0.195 0.000 0.838 1062 K CB 1.179 33.640 32.500 -0.065 0.000 1.366 1062 K HN 0.012 nan 8.250 nan 0.000 0.425 1063 Y N 2.099 122.830 120.300 0.718 0.000 2.328 1063 Y HA 0.471 5.021 4.550 0.000 0.000 0.336 1063 Y C -1.456 174.656 175.900 0.354 0.000 0.960 1063 Y CA -0.328 58.115 58.100 0.571 0.000 1.134 1063 Y CB 1.777 40.459 38.460 0.370 0.000 1.166 1063 Y HN 0.838 nan 8.280 nan 0.000 0.464 1064 D N 3.677 123.994 120.400 -0.138 0.000 2.490 1064 D HA 0.362 5.002 4.640 0.000 0.000 0.232 1064 D C -1.809 174.399 176.300 -0.152 0.000 1.053 1064 D CA -0.299 53.641 54.000 -0.100 0.000 0.914 1064 D CB 2.135 42.906 40.800 -0.048 0.000 1.431 1064 D HN 0.717 nan 8.370 nan 0.000 0.483 1065 Q N 1.106 120.962 119.800 0.094 0.000 2.327 1065 Q HA 0.491 4.831 4.340 0.000 0.000 0.265 1065 Q C -1.870 174.036 176.000 -0.155 0.000 0.993 1065 Q CA -0.592 55.206 55.803 -0.008 0.000 0.885 1065 Q CB 1.271 29.884 28.738 -0.208 0.000 1.379 1065 Q HN 0.529 nan 8.270 nan 0.000 0.408 1066 S N 1.247 116.619 115.700 -0.546 0.000 2.667 1066 S HA 0.894 5.364 4.470 0.000 0.000 0.292 1066 S C -0.638 173.742 174.600 -0.366 0.000 1.126 1066 S CA -0.332 57.491 58.200 -0.628 0.000 0.881 1066 S CB 1.989 64.406 63.200 -1.306 0.000 1.132 1066 S HN 0.711 nan 8.310 nan 0.000 0.492 1067 T N -1.126 113.284 114.554 -0.240 0.000 2.900 1067 T HA 0.693 5.043 4.350 0.000 0.000 0.295 1067 T C -0.717 173.934 174.700 -0.082 0.000 1.044 1067 T CA -0.782 61.250 62.100 -0.114 0.000 0.995 1067 T CB 0.820 69.654 68.868 -0.056 0.000 1.072 1067 T HN 0.659 nan 8.240 nan 0.000 0.473 1068 I N 3.108 123.666 120.570 -0.020 0.000 2.359 1068 I HA 0.265 4.435 4.170 0.000 0.000 0.284 1068 I C 0.633 176.778 176.117 0.046 0.000 1.018 1068 I CA -0.932 60.379 61.300 0.018 0.000 1.173 1068 I CB 1.064 39.098 38.000 0.057 0.000 1.326 1068 I HN 0.764 nan 8.210 nan 0.000 0.462 1069 N N 7.287 126.007 118.700 0.034 0.000 2.236 1069 N HA -0.154 4.586 4.740 0.000 0.000 0.274 1069 N C 0.097 175.646 175.510 0.064 0.000 1.339 1069 N CA 0.563 53.637 53.050 0.040 0.000 0.845 1069 N CB 0.744 39.250 38.487 0.032 0.000 1.091 1069 N HN 0.651 nan 8.380 nan 0.000 0.489 1070 Q N 2.414 122.255 119.800 0.067 0.000 2.269 1070 Q HA -0.083 4.257 4.340 0.000 0.000 0.300 1070 Q C -0.338 175.701 176.000 0.065 0.000 1.070 1070 Q CA 0.686 56.539 55.803 0.083 0.000 0.957 1070 Q CB 0.378 29.158 28.738 0.069 0.000 1.131 1070 Q HN 0.728 nan 8.270 nan 0.000 0.377 1071 Q N 1.219 121.066 119.800 0.079 0.000 2.832 1071 Q HA 0.358 4.698 4.340 0.000 0.000 0.322 1071 Q C -1.308 174.716 176.000 0.039 0.000 0.842 1071 Q CA -1.005 54.830 55.803 0.053 0.000 0.780 1071 Q CB 0.600 29.374 28.738 0.061 0.000 1.411 1071 Q HN 0.427 nan 8.270 nan 0.000 0.490 1072 S N 1.755 117.465 115.700 0.017 0.000 3.729 1072 S HA 0.133 4.603 4.470 0.000 0.000 0.235 1072 S C -0.535 174.098 174.600 0.055 0.000 1.367 1072 S CA -0.507 57.684 58.200 -0.014 0.000 0.907 1072 S CB -0.467 62.717 63.200 -0.028 0.000 1.471 1072 S HN 0.398 nan 8.310 nan 0.000 0.476 1073 Q N 0.969 120.860 119.800 0.152 0.000 2.257 1073 Q HA 0.494 4.834 4.340 0.000 0.000 0.262 1073 Q C -0.899 175.295 176.000 0.322 0.000 0.997 1073 Q CA -1.005 54.928 55.803 0.216 0.000 0.873 1073 Q CB 1.385 30.260 28.738 0.229 0.000 1.312 1073 Q HN 0.337 nan 8.270 nan 0.000 0.450 1074 E N 1.051 121.388 120.200 0.228 0.000 2.360 1074 E HA 0.004 4.354 4.350 0.000 0.000 0.269 1074 E C 0.992 177.743 176.600 0.252 0.000 1.022 1074 E CA -0.253 56.285 56.400 0.230 0.000 0.887 1074 E CB 1.199 30.980 29.700 0.135 0.000 0.990 1074 E HN 0.510 nan 8.360 nan 0.000 0.426 1075 V N 3.455 123.540 119.914 0.285 0.000 2.233 1075 V HA -0.349 3.771 4.120 0.000 0.000 0.252 1075 V C 2.087 178.234 176.094 0.088 0.000 1.063 1075 V CA 2.447 64.819 62.300 0.119 0.000 1.032 1075 V CB -1.324 30.598 31.823 0.166 0.000 0.645 1075 V HN 0.998 nan 8.190 nan 0.000 0.446 1076 G N -0.282 108.577 108.800 0.097 0.000 2.545 1076 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 1076 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 1076 G C 1.792 176.732 174.900 0.066 0.000 1.218 1076 G CA 1.744 46.884 45.100 0.067 0.000 0.787 1076 G HN 0.765 nan 8.290 nan 0.000 0.571 1077 A N 0.299 123.166 122.820 0.077 0.000 2.009 1077 A HA -0.210 4.110 4.320 0.000 0.000 0.222 1077 A C 2.360 179.994 177.584 0.085 0.000 1.175 1077 A CA 2.451 54.534 52.037 0.077 0.000 0.651 1077 A CB -0.451 18.602 19.000 0.088 0.000 0.815 1077 A HN 0.522 nan 8.150 nan 0.000 0.459 1078 M N -0.497 119.159 119.600 0.092 0.000 2.077 1078 M HA -0.112 4.368 4.480 0.000 0.000 0.261 1078 M C 1.980 178.334 176.300 0.090 0.000 1.070 1078 M CA 2.196 57.546 55.300 0.083 0.000 1.125 1078 M CB -0.324 32.267 32.600 -0.014 0.000 1.339 1078 M HN 0.197 nan 8.290 nan 0.000 0.409 1079 V N 1.602 121.568 119.914 0.087 0.000 2.250 1079 V HA -0.363 3.757 4.120 0.000 0.000 0.250 1079 V C 1.899 178.030 176.094 0.062 0.000 1.060 1079 V CA 2.456 64.799 62.300 0.072 0.000 1.030 1079 V CB -1.232 30.598 31.823 0.011 0.000 0.643 1079 V HN 0.514 nan 8.190 nan 0.000 0.445 1080 D N -0.451 119.978 120.400 0.049 0.000 2.190 1080 D HA -0.188 4.452 4.640 0.000 0.000 0.200 1080 D C 2.224 178.563 176.300 0.067 0.000 0.992 1080 D CA 1.310 55.334 54.000 0.041 0.000 0.854 1080 D CB -0.218 40.600 40.800 0.031 0.000 0.936 1080 D HN 0.404 nan 8.370 nan 0.000 0.462 1081 K N -0.041 120.411 120.400 0.086 0.000 2.103 1081 K HA 0.080 4.400 4.320 0.000 0.000 0.204 1081 K C 2.078 178.770 176.600 0.154 0.000 1.052 1081 K CA 0.371 56.722 56.287 0.107 0.000 0.945 1081 K CB 0.002 32.559 32.500 0.095 0.000 0.722 1081 K HN 0.185 nan 8.250 nan 0.000 0.443 1082 I N 0.278 120.943 120.570 0.158 0.000 2.493 1082 I HA -0.227 3.943 4.170 0.000 0.000 0.254 1082 I C 2.175 178.428 176.117 0.227 0.000 1.160 1082 I CA 0.901 62.330 61.300 0.215 0.000 1.445 1082 I CB -0.441 37.686 38.000 0.211 0.000 1.086 1082 I HN 0.120 nan 8.210 nan 0.000 0.433 1083 A N 1.394 124.299 122.820 0.142 0.000 1.835 1083 A HA -0.191 4.129 4.320 0.000 0.000 0.213 1083 A C 2.418 180.076 177.584 0.123 0.000 1.210 1083 A CA 1.492 53.584 52.037 0.092 0.000 0.605 1083 A CB -0.622 18.390 19.000 0.020 0.000 0.860 1083 A HN 0.262 nan 8.150 nan 0.000 0.447 1084 K N -1.222 119.246 120.400 0.113 0.000 2.052 1084 K HA -0.273 4.046 4.320 0.000 0.000 0.215 1084 K C 1.813 178.519 176.600 0.177 0.000 1.053 1084 K CA 2.271 58.635 56.287 0.129 0.000 0.934 1084 K CB -0.488 32.075 32.500 0.106 0.000 0.717 1084 K HN 0.377 nan 8.250 nan 0.000 0.450 1085 F N 1.752 121.750 119.950 0.079 0.000 2.087 1085 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 1085 F C 1.788 177.658 175.800 0.117 0.000 1.100 1085 F CA 1.669 59.716 58.000 0.079 0.000 1.226 1085 F CB -0.505 38.550 39.000 0.091 0.000 0.983 1085 F HN 0.040 nan 8.300 nan 0.000 0.479 1086 L N -0.686 120.501 121.223 -0.059 0.000 2.005 1086 L HA -0.253 4.087 4.340 0.000 0.000 0.207 1086 L C 2.501 179.359 176.870 -0.021 0.000 1.072 1086 L CA 1.690 56.519 54.840 -0.018 0.000 0.744 1086 L CB -1.129 40.968 42.059 0.063 0.000 0.895 1086 L HN 0.222 nan 8.230 nan 0.000 0.433 1087 H N -0.016 119.006 119.070 -0.080 0.000 2.567 1087 H HA -0.115 4.441 4.556 0.000 0.000 0.281 1087 H C 0.191 175.443 175.328 -0.128 0.000 1.055 1087 H CA 0.908 56.897 56.048 -0.099 0.000 1.185 1087 H CB 0.105 29.821 29.762 -0.077 0.000 1.325 1087 H HN 0.444 nan 8.280 nan 0.000 0.622 1088 D N -1.719 118.565 120.400 -0.194 0.000 2.449 1088 D HA 0.167 4.807 4.640 0.000 0.000 0.255 1088 D C 1.515 177.584 176.300 -0.386 0.000 1.121 1088 D CA 0.587 54.451 54.000 -0.226 0.000 0.830 1088 D CB 0.370 41.118 40.800 -0.086 0.000 1.280 1088 D HN 0.302 nan 8.370 nan 0.000 0.522 1089 A N -0.578 121.862 122.820 -0.633 0.000 2.259 1089 A HA 0.305 4.625 4.320 0.000 0.000 0.213 1089 A C 0.339 177.056 177.584 -1.444 0.000 1.209 1089 A CA 0.107 51.498 52.037 -1.076 0.000 0.910 1089 A CB 0.110 18.206 19.000 -1.508 0.000 0.946 1089 A HN 0.110 nan 8.150 nan 0.000 0.497 1090 F N -1.717 118.027 119.950 -0.343 0.000 2.856 1090 F HA 0.400 4.927 4.527 -0.000 0.000 0.333 1090 F C 1.671 177.234 175.800 -0.394 0.000 1.200 1090 F CA -0.315 57.482 58.000 -0.339 0.000 1.128 1090 F CB -0.159 38.669 39.000 -0.286 0.000 1.172 1090 F HN 0.107 nan 8.300 nan 0.000 0.511 1091 A N 0.522 123.127 122.820 -0.358 0.000 2.204 1091 A HA -0.024 4.296 4.320 0.000 0.000 0.220 1091 A C 2.104 179.448 177.584 -0.401 0.000 1.165 1091 A CA 1.803 53.539 52.037 -0.503 0.000 0.671 1091 A CB -0.594 18.078 19.000 -0.547 0.000 0.792 1091 A HN 0.371 nan 8.150 nan 0.000 0.473 1092 A N -1.504 121.089 122.820 -0.379 0.000 2.370 1092 A HA 0.510 4.830 4.320 0.000 0.000 0.238 1092 A C 1.091 178.248 177.584 -0.712 0.000 1.289 1092 A CA 0.798 52.560 52.037 -0.457 0.000 0.885 1092 A CB 0.091 18.828 19.000 -0.439 0.000 0.961 1092 A HN 0.522 nan 8.150 nan 0.000 0.499 1093 V N -1.400 118.224 119.914 -0.482 0.000 3.071 1093 V HA 0.075 4.195 4.120 0.000 0.000 0.244 1093 V C 0.099 176.064 176.094 -0.214 0.000 1.644 1093 V CA 0.747 62.792 62.300 -0.424 0.000 1.090 1093 V CB 0.817 32.407 31.823 -0.389 0.000 0.981 1093 V HN 0.371 nan 8.190 nan 0.000 0.422 1094 V N -1.598 118.197 119.914 -0.197 0.000 2.555 1094 V HA 0.769 4.889 4.120 0.000 0.000 0.302 1094 V C -1.396 174.665 176.094 -0.055 0.000 1.038 1094 V CA -0.426 61.774 62.300 -0.167 0.000 0.887 1094 V CB 2.101 33.816 31.823 -0.180 0.000 0.991 1094 V HN 0.201 nan 8.190 nan 0.000 0.434 1095 D N 3.761 124.165 120.400 0.007 0.000 2.879 1095 D HA 0.639 5.279 4.640 0.000 0.000 0.236 1095 D C 0.310 176.628 176.300 0.030 0.000 1.171 1095 D CA -0.255 53.841 54.000 0.161 0.000 0.868 1095 D CB 2.558 43.392 40.800 0.058 0.000 1.598 1095 D HN 0.719 nan 8.370 nan 0.000 0.497 1096 L N 0.434 121.608 121.223 -0.081 0.000 6.402 1096 L HA -0.403 3.937 4.340 0.000 0.000 0.053 1096 L C 1.547 178.319 176.870 -0.163 0.000 1.852 1096 L CA 0.962 55.670 54.840 -0.220 0.000 1.743 1096 L CB -1.445 40.540 42.059 -0.124 0.000 2.654 1096 L HN 0.414 nan 8.230 nan 0.000 1.008 1097 S N -1.142 114.487 115.700 -0.119 0.000 2.486 1097 S HA -0.007 4.463 4.470 0.000 0.000 0.220 1097 S C 1.437 175.989 174.600 -0.081 0.000 1.011 1097 S CA 0.501 58.645 58.200 -0.093 0.000 0.921 1097 S CB 0.165 63.320 63.200 -0.075 0.000 0.785 1097 S HN 0.446 nan 8.310 nan 0.000 0.517 1098 K N 1.618 121.971 120.400 -0.078 0.000 2.362 1098 K HA -0.075 4.245 4.320 0.000 0.000 0.202 1098 K C 1.695 178.241 176.600 -0.090 0.000 1.045 1098 K CA 0.698 56.944 56.287 -0.069 0.000 0.936 1098 K CB -0.374 32.090 32.500 -0.060 0.000 0.747 1098 K HN 0.345 nan 8.250 nan 0.000 0.467 1099 L N 0.585 121.729 121.223 -0.131 0.000 2.013 1099 L HA 0.013 4.353 4.340 0.000 0.000 0.204 1099 L C 2.340 179.146 176.870 -0.108 0.000 1.081 1099 L CA 2.087 56.808 54.840 -0.197 0.000 0.751 1099 L CB -1.101 40.791 42.059 -0.278 0.000 0.901 1099 L HN 0.121 nan 8.230 nan 0.000 0.440 1100 A N -0.034 122.735 122.820 -0.085 0.000 1.903 1100 A HA -0.291 4.029 4.320 0.000 0.000 0.219 1100 A C 2.443 179.992 177.584 -0.058 0.000 1.191 1100 A CA 2.603 54.608 52.037 -0.055 0.000 0.638 1100 A CB -1.532 17.440 19.000 -0.045 0.000 0.823 1100 A HN 0.670 nan 8.150 nan 0.000 0.451 1101 A N -0.495 122.292 122.820 -0.055 0.000 1.997 1101 A HA -0.174 4.146 4.320 0.000 0.000 0.221 1101 A C 2.113 179.669 177.584 -0.047 0.000 1.172 1101 A CA 1.793 53.801 52.037 -0.048 0.000 0.645 1101 A CB -0.635 18.340 19.000 -0.042 0.000 0.813 1101 A HN 0.570 nan 8.150 nan 0.000 0.454 1102 I N -1.095 119.457 120.570 -0.031 0.000 2.500 1102 I HA -0.161 4.009 4.170 0.000 0.000 0.252 1102 I C 2.282 178.385 176.117 -0.022 0.000 1.142 1102 I CA 0.832 62.133 61.300 0.001 0.000 1.451 1102 I CB -0.157 37.887 38.000 0.073 0.000 1.093 1102 I HN 0.327 nan 8.210 nan 0.000 0.430 1103 I N 0.100 120.640 120.570 -0.050 0.000 2.206 1103 I HA -0.269 3.901 4.170 0.000 0.000 0.239 1103 I C 2.457 178.316 176.117 -0.430 0.000 1.078 1103 I CA 0.954 62.136 61.300 -0.196 0.000 1.367 1103 I CB -0.184 37.734 38.000 -0.137 0.000 1.078 1103 I HN 0.164 nan 8.210 nan 0.000 0.413 1104 L N 1.233 122.294 121.223 -0.271 0.000 2.151 1104 L HA -0.297 4.043 4.340 0.000 0.000 0.215 1104 L C 1.841 178.620 176.870 -0.153 0.000 1.084 1104 L CA 2.061 56.786 54.840 -0.191 0.000 0.764 1104 L CB -0.883 41.129 42.059 -0.078 0.000 0.891 1104 L HN 0.237 nan 8.230 nan 0.000 0.435 1105 N N -1.776 116.837 118.700 -0.145 0.000 2.135 1105 N HA -0.139 4.601 4.740 0.000 0.000 0.186 1105 N C 1.656 177.082 175.510 -0.141 0.000 1.027 1105 N CA 1.696 54.683 53.050 -0.105 0.000 0.849 1105 N CB -0.144 38.299 38.487 -0.074 0.000 1.002 1105 N HN 0.364 nan 8.380 nan 0.000 0.425 1106 T N 0.409 114.824 114.554 -0.232 0.000 2.684 1106 T HA -0.107 4.243 4.350 0.000 0.000 0.267 1106 T C 1.289 175.873 174.700 -0.194 0.000 1.036 1106 T CA 1.015 62.949 62.100 -0.276 0.000 1.148 1106 T CB -0.366 68.188 68.868 -0.524 0.000 0.863 1106 T HN 0.121 nan 8.240 nan 0.000 0.436 1107 F N 1.425 121.198 119.950 -0.295 0.000 2.051 1107 F HA -0.016 4.511 4.527 0.000 0.000 0.296 1107 F C 2.738 178.432 175.800 -0.176 0.000 1.122 1107 F CA 0.706 58.552 58.000 -0.257 0.000 1.201 1107 F CB -1.685 37.217 39.000 -0.164 0.000 0.978 1107 F HN 0.063 nan 8.300 nan 0.000 0.472 1108 T N -0.369 114.233 114.554 0.080 0.000 3.699 1108 T HA -0.095 4.255 4.350 0.000 0.000 0.257 1108 T C 0.731 175.399 174.700 -0.053 0.000 1.155 1108 T CA 0.921 63.035 62.100 0.024 0.000 0.987 1108 T CB -1.234 67.646 68.868 0.019 0.000 1.028 1108 T HN 0.244 nan 8.240 nan 0.000 0.583 1109 N N -0.712 117.917 118.700 -0.118 0.000 2.093 1109 N HA 0.195 4.935 4.740 0.000 0.000 0.226 1109 N C 0.995 176.307 175.510 -0.329 0.000 1.388 1109 N CA -0.199 52.737 53.050 -0.190 0.000 0.752 1109 N CB -0.239 38.164 38.487 -0.139 0.000 1.240 1109 N HN 0.248 nan 8.380 nan 0.000 0.529 1110 L N 0.405 121.393 121.223 -0.392 0.000 2.357 1110 L HA -0.178 4.162 4.340 0.000 0.000 0.220 1110 L C 2.030 178.310 176.870 -0.984 0.000 1.123 1110 L CA 1.408 55.859 54.840 -0.649 0.000 0.782 1110 L CB -0.065 41.579 42.059 -0.691 0.000 0.910 1110 L HN 0.446 nan 8.230 nan 0.000 0.442 1111 E N 0.090 119.645 120.200 -1.075 0.000 2.072 1111 E HA -0.215 4.135 4.350 0.000 0.000 0.190 1111 E C 1.954 178.173 176.600 -0.635 0.000 0.982 1111 E CA 1.109 56.694 56.400 -1.359 0.000 0.803 1111 E CB 0.167 29.184 29.700 -1.139 0.000 0.755 1111 E HN 0.503 nan 8.360 nan 0.000 0.453 1112 E N 0.050 120.002 120.200 -0.413 0.000 2.033 1112 E HA -0.150 4.200 4.350 0.000 0.000 0.189 1112 E C 2.076 178.540 176.600 -0.228 0.000 0.979 1112 E CA 0.815 57.070 56.400 -0.242 0.000 0.802 1112 E CB 0.073 29.676 29.700 -0.163 0.000 0.763 1112 E HN 0.194 nan 8.360 nan 0.000 0.449 1113 E N 0.746 120.793 120.200 -0.254 0.000 2.147 1113 E HA -0.228 4.122 4.350 0.000 0.000 0.199 1113 E C 2.214 178.601 176.600 -0.355 0.000 1.005 1113 E CA 1.534 57.784 56.400 -0.249 0.000 0.810 1113 E CB -0.510 29.057 29.700 -0.221 0.000 0.736 1113 E HN 0.247 nan 8.360 nan 0.000 0.460 1114 S N 1.069 116.580 115.700 -0.315 0.000 2.387 1114 S HA -0.210 4.260 4.470 0.000 0.000 0.230 1114 S C 2.226 176.770 174.600 -0.094 0.000 1.035 1114 S CA 1.577 59.705 58.200 -0.120 0.000 1.014 1114 S CB -0.521 62.705 63.200 0.043 0.000 0.836 1114 S HN 0.137 nan 8.310 nan 0.000 0.466 1115 S N 2.501 118.131 115.700 -0.117 0.000 2.369 1115 S HA -0.103 4.367 4.470 0.000 0.000 0.225 1115 S C 1.423 175.942 174.600 -0.134 0.000 1.043 1115 S CA 1.146 59.294 58.200 -0.086 0.000 1.074 1115 S CB -0.972 62.182 63.200 -0.076 0.000 0.962 1115 S HN 0.720 nan 8.310 nan 0.000 0.433 1116 S N 0.689 116.249 115.700 -0.235 0.000 2.587 1116 S HA 0.162 4.632 4.470 0.000 0.000 0.257 1116 S C 1.410 175.821 174.600 -0.315 0.000 1.397 1116 S CA 0.294 58.305 58.200 -0.315 0.000 0.983 1116 S CB -0.046 62.755 63.200 -0.665 0.000 0.885 1116 S HN 0.615 nan 8.310 nan 0.000 0.556 1117 G N -0.570 108.100 108.800 -0.217 0.000 3.233 1117 G HA2 0.287 4.247 3.960 0.000 0.000 0.234 1117 G HA3 0.287 4.247 3.960 0.000 0.000 0.234 1117 G C 0.372 175.213 174.900 -0.097 0.000 1.137 1117 G CA -0.292 44.733 45.100 -0.125 0.000 0.763 1117 G HN 0.672 nan 8.290 nan 0.000 0.549 1118 F N -0.903 119.020 119.950 -0.045 0.000 2.664 1118 F HA 0.607 5.134 4.527 -0.000 0.000 0.303 1118 F C -0.052 175.761 175.800 0.022 0.000 1.092 1118 F CA -1.288 56.652 58.000 -0.101 0.000 1.305 1118 F CB 0.104 39.053 39.000 -0.085 0.000 1.054 1118 F HN -0.199 nan 8.300 nan 0.000 0.565 1119 L N 1.822 122.959 121.223 -0.144 0.000 2.362 1119 L HA 0.543 4.883 4.340 0.000 0.000 0.275 1119 L C -0.991 175.979 176.870 0.167 0.000 0.998 1119 L CA -0.945 53.957 54.840 0.104 0.000 0.820 1119 L CB 2.099 44.144 42.059 -0.024 0.000 1.270 1119 L HN 0.063 nan 8.230 nan 0.000 0.415 1120 Q N 2.546 122.505 119.800 0.265 0.000 2.356 1120 Q HA 0.515 4.855 4.340 0.000 0.000 0.270 1120 Q C -1.776 174.182 176.000 -0.071 0.000 1.058 1120 Q CA -0.339 55.488 55.803 0.039 0.000 0.802 1120 Q CB 2.163 30.811 28.738 -0.149 0.000 1.303 1120 Q HN 0.380 nan 8.270 nan 0.000 0.444 1121 F N 2.957 122.599 119.950 -0.514 0.000 2.538 1121 F HA 0.783 5.311 4.527 0.000 0.000 0.325 1121 F C -0.984 174.542 175.800 -0.457 0.000 1.066 1121 F CA -0.658 56.817 58.000 -0.876 0.000 0.946 1121 F CB 1.790 40.111 39.000 -1.132 0.000 1.199 1121 F HN 0.736 nan 8.300 nan 0.000 0.473 1122 N N 0.854 118.565 118.700 -1.648 0.000 2.598 1122 N HA 0.561 5.301 4.740 0.000 0.000 0.263 1122 N C -2.073 172.775 175.510 -1.104 0.000 1.254 1122 N CA -0.405 52.055 53.050 -0.984 0.000 0.863 1122 N CB 2.232 40.523 38.487 -0.326 0.000 1.586 1122 N HN 0.550 nan 8.380 nan 0.000 0.491 1123 T N 1.334 115.544 114.554 -0.573 0.000 2.886 1123 T HA 0.363 4.713 4.350 0.000 0.000 0.292 1123 T C 0.139 174.749 174.700 -0.151 0.000 1.012 1123 T CA -0.604 61.313 62.100 -0.304 0.000 0.982 1123 T CB 1.296 70.072 68.868 -0.154 0.000 1.018 1123 T HN 0.472 nan 8.240 nan 0.000 0.451 1124 N N 1.310 119.958 118.700 -0.086 0.000 2.353 1124 N HA 0.133 4.873 4.740 0.000 0.000 0.185 1124 N C 1.196 176.687 175.510 -0.031 0.000 1.098 1124 N CA -0.063 52.956 53.050 -0.051 0.000 0.872 1124 N CB -0.184 38.284 38.487 -0.032 0.000 0.970 1124 N HN 0.749 nan 8.380 nan 0.000 0.467 1125 N N -1.246 117.439 118.700 -0.024 0.000 2.277 1125 N HA -0.327 4.413 4.740 0.000 0.000 0.218 1125 N C 0.780 176.286 175.510 -0.007 0.000 0.498 1125 N CA 1.743 54.786 53.050 -0.012 0.000 3.895 1125 N CB -1.082 37.396 38.487 -0.015 0.000 0.804 1125 N HN -0.055 nan 8.380 nan 0.000 0.289 1126 V N 1.205 121.113 119.914 -0.010 0.000 2.245 1126 V HA -0.217 3.903 4.120 0.000 0.000 0.233 1126 V C 2.048 178.140 176.094 -0.004 0.000 1.028 1126 V CA 2.340 64.636 62.300 -0.007 0.000 0.991 1126 V CB -0.514 31.304 31.823 -0.008 0.000 0.640 1126 V HN 0.294 nan 8.190 nan 0.000 0.461 1127 K N 0.601 120.999 120.400 -0.003 0.000 2.589 1127 K HA -0.155 4.165 4.320 0.000 0.000 0.195 1127 K C 0.510 177.112 176.600 0.003 0.000 1.042 1127 K CA 0.804 57.091 56.287 0.000 0.000 0.940 1127 K CB -0.833 31.669 32.500 0.003 0.000 0.776 1127 K HN 0.494 nan 8.250 nan 0.000 0.487 1128 K N 0.525 120.928 120.400 0.005 0.000 3.393 1128 K HA -0.244 4.076 4.320 0.000 0.000 0.272 1128 K C -0.833 175.781 176.600 0.024 0.000 1.004 1128 K CA 0.810 57.103 56.287 0.010 0.000 0.764 1128 K CB -2.060 30.441 32.500 0.001 0.000 1.373 1128 K HN 0.660 nan 8.250 nan 0.000 0.458 1129 N N -1.013 117.709 118.700 0.038 0.000 3.379 1129 N HA 0.672 5.412 4.740 0.000 0.000 0.350 1129 N C -0.884 174.692 175.510 0.110 0.000 1.553 1129 N CA -0.172 52.923 53.050 0.076 0.000 0.712 1129 N CB 1.388 39.914 38.487 0.065 0.000 1.880 1129 N HN 0.110 nan 8.380 nan 0.000 0.648 1130 S N -2.480 113.325 115.700 0.175 0.000 2.627 1130 S HA 0.746 5.216 4.470 0.000 0.000 0.268 1130 S C -1.598 173.098 174.600 0.160 0.000 1.130 1130 S CA -0.644 57.628 58.200 0.121 0.000 0.819 1130 S CB 0.581 64.069 63.200 0.480 0.000 1.100 1130 S HN 1.477 nan 8.310 nan 0.000 0.465 1131 S N -0.799 114.797 115.700 -0.173 0.000 2.550 1131 S HA 0.805 5.275 4.470 0.000 0.000 0.270 1131 S C -2.135 172.254 174.600 -0.351 0.000 1.145 1131 S CA -0.894 57.244 58.200 -0.104 0.000 0.852 1131 S CB 0.739 63.919 63.200 -0.033 0.000 1.119 1131 S HN 0.862 nan 8.310 nan 0.000 0.465 1132 W N 0.694 121.924 121.300 -0.117 0.000 2.736 1132 W HA 0.632 5.292 4.660 0.000 0.000 0.335 1132 W C -0.278 176.294 176.519 0.089 0.000 1.059 1132 W CA -0.273 57.031 57.345 -0.068 0.000 1.226 1132 W CB 1.897 31.194 29.460 -0.272 0.000 1.416 1132 W HN 0.876 nan 8.180 nan 0.000 0.505 1133 E N 2.487 122.945 120.200 0.430 0.000 2.149 1133 E HA 0.165 4.515 4.350 0.000 0.000 0.255 1133 E C -1.737 175.114 176.600 0.419 0.000 0.888 1133 E CA -0.746 55.890 56.400 0.393 0.000 0.742 1133 E CB 0.420 30.369 29.700 0.416 0.000 1.164 1133 E HN 0.330 nan 8.360 nan 0.000 0.422 1134 Y N 4.924 125.390 120.300 0.277 0.000 2.454 1134 Y HA 0.385 4.935 4.550 -0.000 0.000 0.345 1134 Y C -0.732 175.259 175.900 0.151 0.000 0.970 1134 Y CA -1.271 56.987 58.100 0.262 0.000 1.204 1134 Y CB 0.517 39.186 38.460 0.349 0.000 1.122 1134 Y HN 0.465 nan 8.280 nan 0.000 0.514 1135 R N 5.425 125.885 120.500 -0.066 0.000 2.204 1135 R HA 0.470 4.810 4.340 0.000 0.000 0.341 1135 R C -1.290 174.743 176.300 -0.444 0.000 1.035 1135 R CA -0.665 55.181 56.100 -0.424 0.000 0.887 1135 R CB 1.340 31.062 30.300 -0.963 0.000 1.114 1135 R HN 0.463 nan 8.270 nan 0.000 0.473 1136 V N 5.832 125.461 119.914 -0.475 0.000 2.487 1136 V HA 0.319 4.439 4.120 0.000 0.000 0.298 1136 V C -1.240 174.450 176.094 -0.673 0.000 1.028 1136 V CA -1.032 60.856 62.300 -0.686 0.000 0.860 1136 V CB 1.775 32.950 31.823 -1.079 0.000 0.991 1136 V HN 0.507 nan 8.190 nan 0.000 0.427 1137 L N 8.379 129.245 121.223 -0.596 0.000 2.272 1137 L HA 0.626 4.966 4.340 0.000 0.000 0.284 1137 L C -0.939 175.650 176.870 -0.469 0.000 1.045 1137 L CA 0.006 54.513 54.840 -0.556 0.000 0.842 1137 L CB 0.385 42.191 42.059 -0.422 0.000 1.224 1137 L HN 0.511 nan 8.230 nan 0.000 0.430 1138 F N 2.607 122.479 119.950 -0.130 0.000 2.396 1138 F HA 0.592 5.119 4.527 0.000 0.000 0.343 1138 F C 0.776 176.568 175.800 -0.014 0.000 1.104 1138 F CA -0.279 57.673 58.000 -0.080 0.000 1.161 1138 F CB 1.295 40.238 39.000 -0.095 0.000 1.146 1138 F HN 0.414 nan 8.300 nan 0.000 0.522 1139 S N 1.997 117.832 115.700 0.225 0.000 2.720 1139 S HA 0.609 5.079 4.470 0.000 0.000 0.278 1139 S C -0.903 173.804 174.600 0.179 0.000 1.172 1139 S CA -0.837 57.499 58.200 0.227 0.000 1.019 1139 S CB 1.586 64.880 63.200 0.156 0.000 1.049 1139 S HN 0.586 nan 8.310 nan 0.000 0.483 1140 V N 0.684 120.745 119.914 0.244 0.000 2.914 1140 V HA 0.852 4.972 4.120 0.000 0.000 0.314 1140 V C -2.881 173.373 176.094 0.267 0.000 1.084 1140 V CA -3.003 59.406 62.300 0.182 0.000 0.963 1140 V CB 2.001 33.901 31.823 0.128 0.000 1.025 1140 V HN 0.592 nan 8.190 nan 0.000 0.432 1141 P HA 0.089 nan 4.420 nan 0.000 0.267 1141 P C 0.513 177.974 177.300 0.267 0.000 1.205 1141 P CA 0.201 63.445 63.100 0.241 0.000 0.765 1141 P CB 0.700 32.490 31.700 0.150 0.000 0.828 1142 F N 3.330 123.374 119.950 0.156 0.000 2.087 1142 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 1142 F C 1.610 177.475 175.800 0.109 0.000 1.100 1142 F CA 2.953 60.978 58.000 0.042 0.000 1.226 1142 F CB -0.328 38.628 39.000 -0.074 0.000 0.983 1142 F HN 0.634 nan 8.300 nan 0.000 0.479 1143 G N -1.780 107.189 108.800 0.281 0.000 2.336 1143 G HA2 0.030 3.990 3.960 0.000 0.000 0.286 1143 G HA3 0.030 3.990 3.960 0.000 0.000 0.286 1143 G C -0.676 174.319 174.900 0.159 0.000 1.269 1143 G CA 0.096 45.303 45.100 0.179 0.000 0.873 1143 G HN -0.045 nan 8.290 nan 0.000 0.494 1144 D N -0.727 119.741 120.400 0.113 0.000 2.240 1144 D HA 0.033 4.673 4.640 0.000 0.000 0.206 1144 D C 1.986 178.338 176.300 0.087 0.000 0.963 1144 D CA 1.001 55.055 54.000 0.090 0.000 0.863 1144 D CB 0.015 40.852 40.800 0.062 0.000 0.973 1144 D HN 0.396 nan 8.370 nan 0.000 0.501 1145 N N -0.344 118.408 118.700 0.086 0.000 2.453 1145 N HA -0.046 4.694 4.740 0.000 0.000 0.183 1145 N C 0.206 175.742 175.510 0.044 0.000 1.041 1145 N CA 0.552 53.636 53.050 0.056 0.000 0.900 1145 N CB 0.223 38.736 38.487 0.043 0.000 0.961 1145 N HN 0.035 nan 8.380 nan 0.000 0.443 1146 A N 1.006 123.879 122.820 0.089 0.000 3.214 1146 A HA 0.258 4.578 4.320 0.000 0.000 0.304 1146 A C -1.615 176.098 177.584 0.215 0.000 0.969 1146 A CA -1.189 50.907 52.037 0.098 0.000 0.986 1146 A CB 0.428 19.332 19.000 -0.159 0.000 1.073 1146 A HN -0.032 nan 8.150 nan 0.000 0.487 1147 P HA -0.217 nan 4.420 nan 0.000 0.217 1147 P C 1.259 178.640 177.300 0.136 0.000 1.158 1147 P CA 1.691 64.871 63.100 0.133 0.000 0.887 1147 P CB 0.050 31.802 31.700 0.086 0.000 0.792 1148 S N -1.880 113.881 115.700 0.101 0.000 2.653 1148 S HA -0.024 4.446 4.470 0.000 0.000 0.233 1148 S C 0.306 174.786 174.600 -0.200 0.000 0.970 1148 S CA 0.513 58.696 58.200 -0.028 0.000 0.947 1148 S CB -0.852 62.286 63.200 -0.102 0.000 0.771 1148 S HN 0.208 nan 8.310 nan 0.000 0.538 1149 Y N 0.851 121.179 120.300 0.046 0.000 2.429 1149 Y HA 0.581 5.131 4.550 -0.000 0.000 0.342 1149 Y C -0.318 175.731 175.900 0.248 0.000 1.004 1149 Y CA -1.576 56.514 58.100 -0.017 0.000 1.075 1149 Y CB 1.209 39.449 38.460 -0.366 0.000 1.214 1149 Y HN 0.163 nan 8.280 nan 0.000 0.455 1150 F N -0.417 119.651 119.950 0.197 0.000 2.645 1150 F HA 0.667 5.194 4.527 0.000 0.000 0.310 1150 F C -2.200 173.698 175.800 0.164 0.000 1.102 1150 F CA -1.983 56.133 58.000 0.193 0.000 0.952 1150 F CB 0.942 40.014 39.000 0.120 0.000 1.326 1150 F HN 0.233 nan 8.300 nan 0.000 0.456 1151 Y N 0.773 121.282 120.300 0.349 0.000 2.323 1151 Y HA 0.571 5.120 4.550 -0.000 0.000 0.331 1151 Y C 0.291 176.339 175.900 0.248 0.000 1.092 1151 Y CA -0.547 57.656 58.100 0.171 0.000 1.150 1151 Y CB 1.932 40.419 38.460 0.045 0.000 1.200 1151 Y HN 0.752 nan 8.280 nan 0.000 0.472 1152 S N 4.128 120.016 115.700 0.314 0.000 2.745 1152 S HA 0.339 4.809 4.470 0.000 0.000 0.283 1152 S C -1.576 173.106 174.600 0.136 0.000 1.170 1152 S CA -0.601 57.750 58.200 0.252 0.000 1.119 1152 S CB -0.022 63.326 63.200 0.247 0.000 1.035 1152 S HN 0.526 nan 8.310 nan 0.000 0.483 1153 L N 7.249 128.528 121.223 0.093 0.000 2.295 1153 L HA 0.518 4.858 4.340 0.000 0.000 0.288 1153 L C -0.729 176.083 176.870 -0.096 0.000 1.079 1153 L CA -0.002 54.823 54.840 -0.025 0.000 0.830 1153 L CB 0.701 42.705 42.059 -0.092 0.000 1.200 1153 L HN 0.405 nan 8.230 nan 0.000 0.438 1154 V N 4.544 124.403 119.914 -0.092 0.000 2.408 1154 V HA 0.413 4.533 4.120 0.000 0.000 0.267 1154 V C 0.552 176.618 176.094 -0.047 0.000 1.047 1154 V CA -0.162 61.981 62.300 -0.262 0.000 0.937 1154 V CB 0.759 32.357 31.823 -0.376 0.000 0.999 1154 V HN 0.865 nan 8.190 nan 0.000 0.472 1155 T N 2.454 116.946 114.554 -0.103 0.000 2.876 1155 T HA 0.506 4.856 4.350 0.000 0.000 0.289 1155 T C -0.432 174.371 174.700 0.172 0.000 1.014 1155 T CA -0.403 61.769 62.100 0.121 0.000 0.986 1155 T CB 1.827 70.730 68.868 0.059 0.000 1.021 1155 T HN 0.542 nan 8.240 nan 0.000 0.458 1156 T N 5.331 120.105 114.554 0.367 0.000 2.842 1156 T HA 0.494 4.844 4.350 0.000 0.000 0.308 1156 T C -0.238 174.639 174.700 0.295 0.000 1.041 1156 T CA -0.449 61.861 62.100 0.350 0.000 0.964 1156 T CB -0.062 69.256 68.868 0.750 0.000 0.972 1156 T HN 0.587 nan 8.240 nan 0.000 0.460 1157 I N 4.502 125.204 120.570 0.219 0.000 2.328 1157 I HA 0.379 4.549 4.170 0.000 0.000 0.287 1157 I C -0.602 175.728 176.117 0.355 0.000 1.012 1157 I CA -0.867 60.614 61.300 0.302 0.000 1.195 1157 I CB 1.353 39.586 38.000 0.389 0.000 1.350 1157 I HN 0.316 nan 8.210 nan 0.000 0.464 1158 L N 8.799 130.197 121.223 0.291 0.000 2.301 1158 L HA 0.533 4.873 4.340 0.000 0.000 0.278 1158 L C -0.628 176.380 176.870 0.230 0.000 1.022 1158 L CA -0.186 54.810 54.840 0.261 0.000 0.854 1158 L CB 0.601 42.780 42.059 0.200 0.000 1.226 1158 L HN 0.351 nan 8.230 nan 0.000 0.429 1159 I N 3.655 124.365 120.570 0.234 0.000 2.440 1159 I HA 0.518 4.688 4.170 0.000 0.000 0.294 1159 I C 0.344 176.643 176.117 0.303 0.000 0.995 1159 I CA 0.167 61.595 61.300 0.213 0.000 1.306 1159 I CB 1.674 39.689 38.000 0.024 0.000 1.407 1159 I HN 0.515 nan 8.210 nan 0.000 0.501 1160 T N 4.763 119.550 114.554 0.389 0.000 2.879 1160 T HA 0.853 5.203 4.350 0.000 0.000 0.290 1160 T C -0.650 174.357 174.700 0.513 0.000 0.993 1160 T CA -0.678 61.666 62.100 0.407 0.000 0.975 1160 T CB 1.634 70.643 68.868 0.236 0.000 0.981 1160 T HN 0.756 nan 8.240 nan 0.000 0.439 1161 A N 1.828 124.987 122.820 0.563 0.000 2.515 1161 A HA 0.690 5.010 4.320 0.000 0.000 0.296 1161 A C -0.238 177.415 177.584 0.115 0.000 1.094 1161 A CA -1.025 51.164 52.037 0.252 0.000 0.718 1161 A CB 1.032 20.041 19.000 0.014 0.000 1.307 1161 A HN 0.830 nan 8.150 nan 0.000 0.408 1162 D N 0.948 121.324 120.400 -0.041 0.000 2.652 1162 D HA 0.099 4.739 4.640 0.000 0.000 0.247 1162 D C 0.028 176.283 176.300 -0.076 0.000 1.232 1162 D CA -0.003 53.973 54.000 -0.039 0.000 0.863 1162 D CB -0.384 40.374 40.800 -0.070 0.000 1.023 1162 D HN 0.228 nan 8.370 nan 0.000 0.474 1163 I N 1.169 121.696 120.570 -0.071 0.000 2.428 1163 I HA 0.057 4.227 4.170 0.000 0.000 0.289 1163 I C 1.491 177.633 176.117 0.042 0.000 1.019 1163 I CA -0.322 60.898 61.300 -0.132 0.000 1.351 1163 I CB 1.286 39.011 38.000 -0.458 0.000 1.412 1163 I HN 0.095 nan 8.210 nan 0.000 0.513 1164 E N 4.949 125.148 120.200 -0.001 0.000 1.997 1164 E HA -0.075 4.275 4.350 0.000 0.000 0.196 1164 E C 0.188 176.852 176.600 0.107 0.000 0.990 1164 E CA 1.047 57.470 56.400 0.038 0.000 0.845 1164 E CB 0.230 29.926 29.700 -0.008 0.000 0.795 1164 E HN 0.610 nan 8.360 nan 0.000 0.479 1165 E N 0.270 120.501 120.200 0.053 0.000 2.232 1165 E HA 0.152 4.502 4.350 0.000 0.000 0.265 1165 E C 0.468 177.068 176.600 0.000 0.000 1.001 1165 E CA -0.408 56.019 56.400 0.045 0.000 0.870 1165 E CB 1.029 30.698 29.700 -0.052 0.000 1.175 1165 E HN -0.002 nan 8.360 nan 0.000 0.407 1166 K N 0.451 120.720 120.400 -0.219 0.000 2.589 1166 K HA -0.094 4.226 4.320 0.000 0.000 0.195 1166 K C 0.240 176.295 176.600 -0.909 0.000 1.040 1166 K CA 1.068 56.919 56.287 -0.727 0.000 0.950 1166 K CB -0.084 31.847 32.500 -0.949 0.000 0.781 1166 K HN 0.384 nan 8.250 nan 0.000 0.486 1167 T N -1.140 113.076 114.554 -0.564 0.000 3.134 1167 T HA 0.120 4.470 4.350 0.000 0.000 0.260 1167 T C 1.056 175.647 174.700 -0.182 0.000 1.027 1167 T CA 0.107 61.836 62.100 -0.618 0.000 0.913 1167 T CB 1.096 69.717 68.868 -0.413 0.000 1.046 1167 T HN 0.315 nan 8.240 nan 0.000 0.553 1168 G N -0.354 108.386 108.800 -0.100 0.000 3.042 1168 G HA2 0.121 4.081 3.960 0.000 0.000 0.212 1168 G HA3 0.121 4.081 3.960 0.000 0.000 0.212 1168 G C 0.616 175.395 174.900 -0.201 0.000 1.166 1168 G CA -0.362 44.635 45.100 -0.171 0.000 0.767 1168 G HN 0.529 nan 8.290 nan 0.000 0.546 1169 W N -0.667 120.795 121.300 0.270 0.000 2.915 1169 W HA 0.412 5.072 4.660 -0.000 0.000 0.276 1169 W C 0.846 177.691 176.519 0.544 0.000 1.215 1169 W CA -1.422 56.180 57.345 0.428 0.000 1.514 1169 W CB -0.018 29.792 29.460 0.583 0.000 1.017 1169 W HN -0.081 nan 8.180 nan 0.000 0.598 1170 W N 1.858 123.272 121.300 0.190 0.000 2.193 1170 W HA 0.279 4.939 4.660 0.000 0.000 0.338 1170 W C 1.376 177.928 176.519 0.056 0.000 1.310 1170 W CA 0.546 57.945 57.345 0.091 0.000 1.243 1170 W CB 0.397 29.895 29.460 0.064 0.000 1.165 1170 W HN 0.153 nan 8.180 nan 0.000 0.566 1171 G N 2.800 111.704 108.800 0.174 0.000 2.338 1171 G HA2 -0.305 3.655 3.960 0.000 0.000 0.296 1171 G HA3 -0.305 3.655 3.960 0.000 0.000 0.296 1171 G C -0.755 174.209 174.900 0.107 0.000 1.040 1171 G CA -0.637 44.526 45.100 0.104 0.000 1.004 1171 G HN 0.337 nan 8.290 nan 0.000 0.509 1172 L N 1.238 122.532 121.223 0.119 0.000 2.278 1172 L HA 0.617 4.957 4.340 0.000 0.000 0.287 1172 L C 1.047 177.978 176.870 0.101 0.000 1.072 1172 L CA 0.047 54.964 54.840 0.128 0.000 0.819 1172 L CB 0.723 42.894 42.059 0.187 0.000 1.176 1172 L HN 0.204 nan 8.230 nan 0.000 0.435 1173 T N 2.118 116.726 114.554 0.089 0.000 2.766 1173 T HA 0.025 4.375 4.350 0.000 0.000 0.295 1173 T C 1.232 175.987 174.700 0.092 0.000 1.024 1173 T CA 0.553 62.697 62.100 0.073 0.000 1.018 1173 T CB 1.116 70.020 68.868 0.059 0.000 1.002 1173 T HN 0.809 nan 8.240 nan 0.000 0.532 1174 S N 0.204 115.948 115.700 0.073 0.000 2.406 1174 S HA 0.001 4.471 4.470 0.000 0.000 0.224 1174 S C 1.937 176.591 174.600 0.090 0.000 1.030 1174 S CA 1.111 59.357 58.200 0.078 0.000 0.958 1174 S CB -0.177 63.053 63.200 0.049 0.000 0.811 1174 S HN 0.555 nan 8.310 nan 0.000 0.489 1175 S N 1.163 116.909 115.700 0.076 0.000 2.614 1175 S HA 0.285 4.755 4.470 0.000 0.000 0.230 1175 S C 0.153 174.805 174.600 0.087 0.000 0.952 1175 S CA -0.245 58.001 58.200 0.077 0.000 0.949 1175 S CB -0.254 62.978 63.200 0.052 0.000 0.786 1175 S HN 0.502 nan 8.310 nan 0.000 0.478 1176 T N 3.202 117.821 114.554 0.108 0.000 2.901 1176 T HA 0.210 4.560 4.350 0.000 0.000 0.301 1176 T C 0.035 174.819 174.700 0.141 0.000 1.012 1176 T CA 0.278 62.438 62.100 0.101 0.000 1.135 1176 T CB 0.633 69.566 68.868 0.108 0.000 0.936 1176 T HN 0.311 nan 8.240 nan 0.000 0.539 1177 K N 2.681 123.120 120.400 0.065 0.000 2.106 1177 K HA 0.732 5.052 4.320 0.000 0.000 0.246 1177 K C -0.278 176.237 176.600 -0.141 0.000 0.987 1177 K CA -0.870 55.439 56.287 0.036 0.000 0.904 1177 K CB 1.030 33.532 32.500 0.005 0.000 1.071 1177 K HN 0.426 nan 8.250 nan 0.000 0.453 1178 K N 1.007 121.183 120.400 -0.373 0.000 2.675 1178 K HA 0.098 4.418 4.320 0.000 0.000 0.280 1178 K C -1.658 174.452 176.600 -0.817 0.000 0.993 1178 K CA -0.829 55.024 56.287 -0.724 0.000 0.863 1178 K CB 1.254 33.083 32.500 -1.120 0.000 1.438 1178 K HN 0.508 nan 8.250 nan 0.000 0.389 1179 N N 1.754 120.147 118.700 -0.513 0.000 2.434 1179 N HA 0.152 4.892 4.740 0.000 0.000 0.273 1179 N C -1.225 174.136 175.510 -0.248 0.000 1.210 1179 N CA 0.301 53.185 53.050 -0.278 0.000 0.992 1179 N CB -0.127 38.275 38.487 -0.142 0.000 1.355 1179 N HN 0.169 nan 8.380 nan 0.000 0.495 1180 F N 1.210 121.195 119.950 0.058 0.000 2.399 1180 F HA 0.631 5.158 4.527 -0.000 0.000 0.334 1180 F C 0.627 176.485 175.800 0.098 0.000 1.097 1180 F CA -1.444 56.616 58.000 0.100 0.000 1.076 1180 F CB 1.228 40.293 39.000 0.109 0.000 1.162 1180 F HN 0.234 nan 8.300 nan 0.000 0.495 1181 A N 2.924 125.952 122.820 0.348 0.000 2.353 1181 A HA 0.789 5.109 4.320 0.000 0.000 0.299 1181 A C -1.515 176.191 177.584 0.204 0.000 1.089 1181 A CA -0.609 51.556 52.037 0.214 0.000 0.736 1181 A CB 0.910 20.006 19.000 0.161 0.000 1.195 1181 A HN 0.510 nan 8.150 nan 0.000 0.447 1182 V N 1.903 121.908 119.914 0.152 0.000 2.680 1182 V HA 0.711 4.831 4.120 0.000 0.000 0.309 1182 V C -0.228 175.914 176.094 0.080 0.000 1.052 1182 V CA -0.526 61.855 62.300 0.135 0.000 0.908 1182 V CB 1.749 33.655 31.823 0.138 0.000 1.001 1182 V HN 0.957 nan 8.190 nan 0.000 0.431 1183 Q N 4.396 124.252 119.800 0.092 0.000 2.309 1183 Q HA 0.551 4.891 4.340 0.000 0.000 0.254 1183 Q C -1.730 174.325 176.000 0.092 0.000 0.938 1183 Q CA -0.549 55.282 55.803 0.045 0.000 0.789 1183 Q CB 1.904 30.668 28.738 0.044 0.000 1.313 1183 Q HN 0.834 nan 8.270 nan 0.000 0.438 1184 I N 0.278 120.883 120.570 0.057 0.000 2.603 1184 I HA 0.700 4.870 4.170 0.000 0.000 0.300 1184 I C -1.302 174.898 176.117 0.139 0.000 1.017 1184 I CA -0.806 60.590 61.300 0.159 0.000 1.098 1184 I CB 1.805 39.950 38.000 0.243 0.000 1.279 1184 I HN 0.565 nan 8.210 nan 0.000 0.437 1185 D N 3.894 124.410 120.400 0.193 0.000 2.936 1185 D HA 0.764 5.404 4.640 0.000 0.000 0.238 1185 D C -0.797 175.632 176.300 0.215 0.000 1.248 1185 D CA -0.215 53.796 54.000 0.019 0.000 0.903 1185 D CB 2.242 42.848 40.800 -0.323 0.000 1.544 1185 D HN 0.954 nan 8.370 nan 0.000 0.543 1186 A N 1.872 124.760 122.820 0.113 0.000 2.414 1186 A HA 0.770 5.090 4.320 0.000 0.000 0.306 1186 A C -1.460 176.268 177.584 0.240 0.000 1.054 1186 A CA -0.781 51.349 52.037 0.156 0.000 0.724 1186 A CB 1.224 20.040 19.000 -0.307 0.000 1.267 1186 A HN 0.620 nan 8.150 nan 0.000 0.418 1187 L N 1.558 123.095 121.223 0.523 0.000 2.333 1187 L HA 0.490 4.830 4.340 0.000 0.000 0.280 1187 L C -0.214 176.895 176.870 0.399 0.000 1.004 1187 L CA -0.490 54.768 54.840 0.696 0.000 0.820 1187 L CB 1.428 44.131 42.059 1.074 0.000 1.247 1187 L HN 0.747 nan 8.230 nan 0.000 0.416 1188 E N 3.473 123.936 120.200 0.438 0.000 2.366 1188 E HA 0.391 4.741 4.350 0.000 0.000 0.266 1188 E C -1.278 175.496 176.600 0.290 0.000 1.051 1188 E CA -0.257 56.315 56.400 0.287 0.000 0.884 1188 E CB 1.896 31.785 29.700 0.314 0.000 1.006 1188 E HN 0.374 nan 8.360 nan 0.000 0.417 1189 L N 1.942 123.300 121.223 0.224 0.000 2.472 1189 L HA 0.288 4.628 4.340 0.000 0.000 0.260 1189 L C -1.179 175.757 176.870 0.110 0.000 0.963 1189 L CA -0.674 54.249 54.840 0.139 0.000 0.829 1189 L CB 2.286 44.392 42.059 0.078 0.000 1.348 1189 L HN 0.194 nan 8.230 nan 0.000 0.408 1190 V N 3.820 123.732 119.914 -0.003 0.000 2.459 1190 V HA 0.762 4.882 4.120 0.000 0.000 0.295 1190 V C -0.690 175.231 176.094 -0.288 0.000 1.029 1190 V CA -0.633 61.633 62.300 -0.058 0.000 0.874 1190 V CB 1.906 33.737 31.823 0.013 0.000 0.985 1190 V HN 0.470 nan 8.190 nan 0.000 0.438 1191 V N 3.922 123.496 119.914 -0.567 0.000 2.789 1191 V HA 0.557 4.677 4.120 0.000 0.000 0.311 1191 V C -0.342 175.208 176.094 -0.907 0.000 1.073 1191 V CA -1.125 60.643 62.300 -0.887 0.000 0.921 1191 V CB 2.082 33.066 31.823 -1.398 0.000 1.009 1191 V HN 0.796 nan 8.190 nan 0.000 0.426 1192 K N 2.214 122.220 120.400 -0.656 0.000 2.164 1192 K HA 0.415 4.735 4.320 0.000 0.000 0.258 1192 K C -0.053 176.420 176.600 -0.213 0.000 0.951 1192 K CA -0.781 55.081 56.287 -0.709 0.000 0.844 1192 K CB 1.475 33.531 32.500 -0.739 0.000 1.099 1192 K HN 0.733 nan 8.250 nan 0.000 0.435 1193 K N 1.285 121.621 120.400 -0.106 0.000 2.559 1193 K HA -0.126 4.194 4.320 0.000 0.000 0.279 1193 K C 0.521 177.146 176.600 0.043 0.000 0.967 1193 K CA 1.783 58.115 56.287 0.074 0.000 1.000 1193 K CB 0.067 32.581 32.500 0.024 0.000 0.890 1193 K HN 0.886 nan 8.250 nan 0.000 0.501 1194 G N 3.065 111.916 108.800 0.086 0.000 2.176 1194 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 1194 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 1194 G C -0.051 174.898 174.900 0.082 0.000 0.979 1194 G CA 0.169 45.302 45.100 0.054 0.000 0.641 1194 G HN 0.644 nan 8.290 nan 0.000 0.530 1195 F N 1.709 121.658 119.950 -0.001 0.000 2.496 1195 F HA 0.647 5.174 4.527 -0.000 0.000 0.344 1195 F C 0.365 176.169 175.800 0.007 0.000 1.155 1195 F CA 0.026 58.015 58.000 -0.020 0.000 1.302 1195 F CB 0.796 39.759 39.000 -0.063 0.000 1.159 1195 F HN 0.192 nan 8.300 nan 0.000 0.595 1196 K N 3.861 123.586 120.400 -1.125 0.000 2.523 1196 K HA 0.677 4.997 4.320 0.000 0.000 0.257 1196 K C -1.527 174.428 176.600 -1.076 0.000 0.932 1196 K CA -0.986 54.771 56.287 -0.883 0.000 0.812 1196 K CB 1.813 34.115 32.500 -0.331 0.000 1.326 1196 K HN 0.825 nan 8.250 nan 0.000 0.433 1197 A N 5.020 127.466 122.820 -0.623 0.000 2.491 1197 A HA 0.284 4.604 4.320 0.000 0.000 0.261 1197 A C -1.881 175.707 177.584 0.007 0.000 1.101 1197 A CA -0.862 51.074 52.037 -0.169 0.000 0.772 1197 A CB -0.565 18.535 19.000 0.166 0.000 1.043 1197 A HN 0.568 nan 8.150 nan 0.000 0.501 1198 P HA 0.000 nan 4.420 nan 0.000 0.216 1198 P CA 0.000 63.216 63.100 0.194 0.000 0.800 1198 P CB 0.000 31.900 31.700 0.333 0.000 0.726