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 1mjh_1_B DATA FIRST_RESID 1003 DATA SEQUENCE VMYKKILYPT DFSETAEIAL KHVKAFKTLK AEEVILLHVI DEREIKXXXX DATA SEQUENCE XXXXXXXXXX XXSVEEFENE LKNKLTEEAK NKMENIKKEL EDVGFKVKDI DATA SEQUENCE IVVGIPHEEI VKIAEDEGVD IIIMGSHGKT NLKEILLGSV TENVIKKSNK DATA SEQUENCE PVLVVKRKNS 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 1003 V HA 0.000 nan 4.120 nan 0.000 0.244 1003 V C 0.000 175.924 176.094 -0.283 0.000 1.182 1003 V CA 0.000 62.187 62.300 -0.188 0.000 1.235 1003 V CB 0.000 31.698 31.823 -0.208 0.000 1.184 1004 M N 4.654 124.063 119.600 -0.317 0.000 2.322 1004 M HA 0.635 5.115 4.480 0.000 0.000 0.286 1004 M C -2.076 174.076 176.300 -0.248 0.000 1.111 1004 M CA -0.528 54.602 55.300 -0.283 0.000 0.941 1004 M CB 2.171 34.712 32.600 -0.099 0.000 1.671 1004 M HN 0.668 nan 8.290 nan 0.000 0.470 1005 Y N 4.013 124.393 120.300 0.133 0.000 2.821 1005 Y HA 0.281 4.831 4.550 0.001 0.000 0.331 1005 Y C 0.938 176.947 175.900 0.182 0.000 1.251 1005 Y CA -0.323 57.894 58.100 0.196 0.000 1.494 1005 Y CB 0.054 38.742 38.460 0.380 0.000 1.493 1005 Y HN 0.674 nan 8.280 nan 0.000 0.496 1006 K N 1.373 121.903 120.400 0.216 0.000 2.166 1006 K HA 0.044 4.364 4.320 0.000 0.000 0.201 1006 K C 0.369 177.078 176.600 0.182 0.000 1.052 1006 K CA 0.606 57.000 56.287 0.178 0.000 0.969 1006 K CB 0.397 32.959 32.500 0.105 0.000 0.761 1006 K HN 0.253 nan 8.250 nan 0.000 0.459 1007 K N 1.280 121.771 120.400 0.151 0.000 2.463 1007 K HA 0.320 4.640 4.320 0.000 0.000 0.255 1007 K C -1.420 175.222 176.600 0.070 0.000 0.942 1007 K CA -0.490 55.858 56.287 0.102 0.000 0.814 1007 K CB 1.166 33.708 32.500 0.070 0.000 1.122 1007 K HN 0.006 nan 8.250 nan 0.000 0.425 1008 I N 4.350 124.924 120.570 0.006 0.000 2.460 1008 I HA 0.277 4.447 4.170 0.000 0.000 0.298 1008 I C -0.639 175.438 176.117 -0.068 0.000 0.989 1008 I CA -1.269 59.988 61.300 -0.071 0.000 1.173 1008 I CB 1.648 39.536 38.000 -0.188 0.000 1.338 1008 I HN 0.457 nan 8.210 nan 0.000 0.456 1009 L N 7.457 128.647 121.223 -0.055 0.000 2.275 1009 L HA 0.356 4.697 4.340 0.000 0.000 0.288 1009 L C -1.300 175.573 176.870 0.005 0.000 1.046 1009 L CA -0.203 54.617 54.840 -0.032 0.000 0.805 1009 L CB 0.673 42.712 42.059 -0.035 0.000 1.193 1009 L HN 0.478 nan 8.230 nan 0.000 0.426 1010 Y N 7.907 128.127 120.300 -0.133 0.000 2.646 1010 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 1010 Y C -2.687 173.152 175.900 -0.103 0.000 1.004 1010 Y CA -3.269 54.751 58.100 -0.133 0.000 1.301 1010 Y CB 0.859 39.228 38.460 -0.152 0.000 1.093 1010 Y HN 0.531 nan 8.280 nan 0.000 0.530 1011 P HA 0.230 nan 4.420 nan 0.000 0.293 1011 P C -0.606 176.328 177.300 -0.610 0.000 1.300 1011 P CA -0.065 62.795 63.100 -0.399 0.000 0.792 1011 P CB 1.824 33.391 31.700 -0.221 0.000 0.925 1012 T N 1.280 115.441 114.554 -0.655 0.000 2.876 1012 T HA 0.380 4.730 4.350 0.000 0.000 0.289 1012 T C 0.102 174.441 174.700 -0.602 0.000 1.014 1012 T CA -0.573 61.132 62.100 -0.658 0.000 0.986 1012 T CB 0.722 69.133 68.868 -0.763 0.000 1.021 1012 T HN 0.340 nan 8.240 nan 0.000 0.458 1013 D N 2.820 122.938 120.400 -0.470 0.000 2.402 1013 D HA 0.126 4.766 4.640 0.000 0.000 0.216 1013 D C 0.355 176.400 176.300 -0.424 0.000 1.128 1013 D CA -0.442 53.325 54.000 -0.390 0.000 0.833 1013 D CB -0.636 40.092 40.800 -0.121 0.000 0.971 1013 D HN 0.555 nan 8.370 nan 0.000 0.503 1014 F N 0.186 120.115 119.950 -0.034 0.000 3.034 1014 F HA -0.259 4.268 4.527 0.000 0.000 0.286 1014 F C 0.644 176.444 175.800 0.000 0.000 0.804 1014 F CA 0.399 58.376 58.000 -0.039 0.000 1.161 1014 F CB -2.881 36.061 39.000 -0.097 0.000 1.317 1014 F HN 0.135 nan 8.300 nan 0.000 0.453 1015 S N -0.463 115.288 115.700 0.085 0.000 2.652 1015 S HA 0.374 4.845 4.470 0.000 0.000 0.270 1015 S C 1.312 175.965 174.600 0.088 0.000 1.243 1015 S CA -0.163 58.086 58.200 0.082 0.000 0.999 1015 S CB 2.006 65.238 63.200 0.054 0.000 0.973 1015 S HN 0.422 nan 8.310 nan 0.000 0.544 1016 E N 0.957 121.201 120.200 0.073 0.000 2.085 1016 E HA -0.201 4.149 4.350 0.000 0.000 0.194 1016 E C 1.427 178.071 176.600 0.074 0.000 0.994 1016 E CA 1.883 58.324 56.400 0.068 0.000 0.801 1016 E CB -0.634 29.095 29.700 0.048 0.000 0.743 1016 E HN 0.812 nan 8.360 nan 0.000 0.453 1017 T N 0.539 115.136 114.554 0.072 0.000 2.821 1017 T HA -0.054 4.296 4.350 0.000 0.000 0.267 1017 T C 1.869 176.625 174.700 0.094 0.000 1.046 1017 T CA 1.160 63.308 62.100 0.079 0.000 1.139 1017 T CB -0.274 68.651 68.868 0.094 0.000 0.871 1017 T HN 0.370 nan 8.240 nan 0.000 0.454 1018 A N 1.732 124.608 122.820 0.094 0.000 1.940 1018 A HA -0.138 4.182 4.320 0.000 0.000 0.219 1018 A C 2.293 180.005 177.584 0.213 0.000 1.176 1018 A CA 1.239 53.358 52.037 0.136 0.000 0.631 1018 A CB -0.381 18.645 19.000 0.043 0.000 0.814 1018 A HN 0.337 nan 8.150 nan 0.000 0.446 1019 E N -0.090 120.208 120.200 0.162 0.000 2.153 1019 E HA -0.140 4.211 4.350 0.000 0.000 0.194 1019 E C 1.939 178.609 176.600 0.117 0.000 0.988 1019 E CA 0.996 57.486 56.400 0.151 0.000 0.811 1019 E CB -0.313 29.457 29.700 0.118 0.000 0.746 1019 E HN 0.773 nan 8.360 nan 0.000 0.466 1020 I N 0.991 121.629 120.570 0.113 0.000 2.179 1020 I HA -0.248 3.922 4.170 0.000 0.000 0.242 1020 I C 2.560 178.784 176.117 0.180 0.000 1.088 1020 I CA 1.077 62.453 61.300 0.128 0.000 1.357 1020 I CB -0.466 37.606 38.000 0.119 0.000 1.051 1020 I HN -0.019 nan 8.210 nan 0.000 0.409 1021 A N 0.905 123.810 122.820 0.142 0.000 1.978 1021 A HA -0.221 4.099 4.320 0.000 0.000 0.220 1021 A C 2.274 179.838 177.584 -0.034 0.000 1.170 1021 A CA 1.481 53.580 52.037 0.103 0.000 0.636 1021 A CB -0.772 18.312 19.000 0.139 0.000 0.810 1021 A HN 0.409 nan 8.150 nan 0.000 0.448 1022 L N 0.080 121.227 121.223 -0.127 0.000 2.079 1022 L HA -0.190 4.150 4.340 0.000 0.000 0.210 1022 L C 2.168 178.948 176.870 -0.150 0.000 1.081 1022 L CA 2.290 56.919 54.840 -0.351 0.000 0.752 1022 L CB -0.531 41.440 42.059 -0.147 0.000 0.896 1022 L HN 0.393 nan 8.230 nan 0.000 0.433 1023 K N -1.408 118.978 120.400 -0.024 0.000 2.103 1023 K HA -0.198 4.122 4.320 0.000 0.000 0.207 1023 K C 2.062 178.608 176.600 -0.089 0.000 1.048 1023 K CA 1.711 57.969 56.287 -0.048 0.000 0.930 1023 K CB -0.461 31.998 32.500 -0.068 0.000 0.716 1023 K HN 0.576 nan 8.250 nan 0.000 0.444 1024 H N -0.024 119.032 119.070 -0.024 0.000 2.395 1024 H HA -0.030 4.526 4.556 0.000 0.000 0.299 1024 H C 2.325 177.680 175.328 0.045 0.000 1.070 1024 H CA 1.112 57.186 56.048 0.044 0.000 1.356 1024 H CB 0.041 29.818 29.762 0.025 0.000 1.401 1024 H HN -0.044 nan 8.280 nan 0.000 0.524 1025 V N 1.637 121.527 119.914 -0.040 0.000 2.287 1025 V HA -0.273 3.847 4.120 0.000 0.000 0.248 1025 V C 2.283 178.466 176.094 0.148 0.000 1.053 1025 V CA 1.793 64.010 62.300 -0.138 0.000 1.027 1025 V CB -0.378 31.174 31.823 -0.452 0.000 0.646 1025 V HN 0.364 nan 8.190 nan 0.000 0.447 1026 K N 0.391 120.867 120.400 0.127 0.000 2.097 1026 K HA -0.110 4.210 4.320 0.000 0.000 0.206 1026 K C 2.215 178.934 176.600 0.197 0.000 1.049 1026 K CA 1.439 57.865 56.287 0.232 0.000 0.933 1026 K CB -0.424 32.138 32.500 0.103 0.000 0.717 1026 K HN 0.488 nan 8.250 nan 0.000 0.442 1027 A N 0.417 123.328 122.820 0.152 0.000 2.067 1027 A HA -0.093 4.227 4.320 0.000 0.000 0.219 1027 A C 1.589 179.265 177.584 0.154 0.000 1.158 1027 A CA 0.956 53.056 52.037 0.105 0.000 0.661 1027 A CB -0.497 18.513 19.000 0.016 0.000 0.801 1027 A HN 0.187 nan 8.150 nan 0.000 0.452 1028 F N -0.005 119.998 119.950 0.088 0.000 2.748 1028 F HA 0.146 4.673 4.527 -0.000 0.000 0.299 1028 F C 1.077 176.951 175.800 0.125 0.000 1.154 1028 F CA 0.431 58.498 58.000 0.112 0.000 1.446 1028 F CB -0.128 38.946 39.000 0.124 0.000 1.112 1028 F HN -0.042 nan 8.300 nan 0.000 0.584 1029 K N 1.205 121.720 120.400 0.191 0.000 2.412 1029 K HA 0.126 4.446 4.320 0.000 0.000 0.281 1029 K C 0.557 177.116 176.600 -0.068 0.000 1.027 1029 K CA 0.206 56.430 56.287 -0.104 0.000 0.989 1029 K CB 0.261 32.568 32.500 -0.321 0.000 0.935 1029 K HN 0.252 nan 8.250 nan 0.000 0.475 1030 T N 0.107 114.621 114.554 -0.067 0.000 2.644 1030 T HA 0.332 4.682 4.350 0.000 0.000 0.253 1030 T C 1.206 175.866 174.700 -0.068 0.000 0.910 1030 T CA -0.735 61.335 62.100 -0.050 0.000 1.066 1030 T CB 0.046 68.905 68.868 -0.016 0.000 1.484 1030 T HN 0.373 nan 8.240 nan 0.000 0.560 1031 L N 0.027 121.223 121.223 -0.044 0.000 2.492 1031 L HA 0.268 4.608 4.340 0.000 0.000 0.223 1031 L C 1.385 178.235 176.870 -0.033 0.000 1.132 1031 L CA 0.366 55.180 54.840 -0.042 0.000 0.850 1031 L CB -0.365 41.677 42.059 -0.029 0.000 0.966 1031 L HN 0.466 nan 8.230 nan 0.000 0.454 1032 K N 0.686 121.074 120.400 -0.021 0.000 2.118 1032 K HA 0.458 4.778 4.320 0.000 0.000 0.240 1032 K C 0.131 176.728 176.600 -0.005 0.000 1.035 1032 K CA -0.402 55.883 56.287 -0.004 0.000 0.899 1032 K CB 0.716 33.225 32.500 0.015 0.000 1.085 1032 K HN -0.032 nan 8.250 nan 0.000 0.498 1033 A N 1.779 124.608 122.820 0.016 0.000 2.362 1033 A HA 0.253 4.573 4.320 0.000 0.000 0.276 1033 A C -0.714 176.913 177.584 0.071 0.000 1.153 1033 A CA -0.071 51.984 52.037 0.029 0.000 0.813 1033 A CB 0.124 19.143 19.000 0.033 0.000 1.081 1033 A HN 0.653 nan 8.150 nan 0.000 0.507 1034 E N 0.453 120.718 120.200 0.108 0.000 2.408 1034 E HA 0.574 4.924 4.350 0.000 0.000 0.275 1034 E C -1.025 175.798 176.600 0.371 0.000 0.935 1034 E CA -0.588 55.955 56.400 0.238 0.000 0.775 1034 E CB 2.076 31.979 29.700 0.339 0.000 1.277 1034 E HN 0.732 nan 8.360 nan 0.000 0.455 1035 E N 0.744 121.134 120.200 0.317 0.000 2.293 1035 E HA 0.576 4.926 4.350 0.000 0.000 0.270 1035 E C -1.579 175.043 176.600 0.037 0.000 0.879 1035 E CA -0.824 55.698 56.400 0.203 0.000 0.756 1035 E CB 1.649 31.419 29.700 0.117 0.000 1.208 1035 E HN 0.205 nan 8.360 nan 0.000 0.428 1036 V N 4.808 124.669 119.914 -0.089 0.000 2.495 1036 V HA 0.341 4.461 4.120 0.000 0.000 0.298 1036 V C -0.360 175.691 176.094 -0.071 0.000 1.031 1036 V CA -0.910 61.265 62.300 -0.208 0.000 0.871 1036 V CB 1.524 33.077 31.823 -0.449 0.000 0.988 1036 V HN 0.643 nan 8.190 nan 0.000 0.432 1037 I N 5.783 126.326 120.570 -0.045 0.000 2.291 1037 I HA 0.270 4.441 4.170 0.000 0.000 0.292 1037 I C -0.202 175.908 176.117 -0.011 0.000 1.064 1037 I CA -0.322 60.967 61.300 -0.019 0.000 1.269 1037 I CB 0.804 38.794 38.000 -0.018 0.000 1.418 1037 I HN 0.431 nan 8.210 nan 0.000 0.485 1038 L N 8.726 129.951 121.223 0.003 0.000 2.257 1038 L HA 0.547 4.888 4.340 0.000 0.000 0.290 1038 L C -0.949 175.903 176.870 -0.029 0.000 1.044 1038 L CA -0.282 54.563 54.840 0.010 0.000 0.810 1038 L CB 1.173 43.270 42.059 0.063 0.000 1.193 1038 L HN 0.486 nan 8.230 nan 0.000 0.425 1039 L N 5.688 126.847 121.223 -0.105 0.000 2.362 1039 L HA 0.535 4.875 4.340 0.000 0.000 0.275 1039 L C -1.356 175.444 176.870 -0.117 0.000 0.998 1039 L CA -0.160 54.623 54.840 -0.095 0.000 0.820 1039 L CB 1.307 43.299 42.059 -0.112 0.000 1.270 1039 L HN 0.740 nan 8.230 nan 0.000 0.415 1040 H N 4.661 123.641 119.070 -0.150 0.000 2.529 1040 H HA 0.596 5.152 4.556 0.000 0.000 0.348 1040 H C -1.683 173.576 175.328 -0.115 0.000 1.079 1040 H CA -0.750 55.182 56.048 -0.193 0.000 1.198 1040 H CB 2.057 31.749 29.762 -0.116 0.000 1.521 1040 H HN 0.496 nan 8.280 nan 0.000 0.514 1041 V N 6.788 126.240 119.914 -0.769 0.000 2.370 1041 V HA 0.145 4.265 4.120 0.000 0.000 0.283 1041 V C 0.373 176.058 176.094 -0.682 0.000 1.023 1041 V CA -0.854 61.127 62.300 -0.532 0.000 0.857 1041 V CB 1.218 32.845 31.823 -0.326 0.000 0.985 1041 V HN 0.579 nan 8.190 nan 0.000 0.443 1042 I N 3.846 124.210 120.570 -0.344 0.000 2.421 1042 I HA 0.140 4.310 4.170 0.000 0.000 0.291 1042 I C 0.598 176.641 176.117 -0.124 0.000 1.089 1042 I CA -0.011 61.193 61.300 -0.159 0.000 1.354 1042 I CB 0.333 38.313 38.000 -0.033 0.000 1.413 1042 I HN 0.616 nan 8.210 nan 0.000 0.513 1043 D N 6.539 126.881 120.400 -0.098 0.000 2.412 1043 D HA -0.048 4.593 4.640 0.000 0.000 0.257 1043 D C 1.405 177.675 176.300 -0.049 0.000 1.217 1043 D CA 0.080 54.036 54.000 -0.074 0.000 0.897 1043 D CB 0.942 41.714 40.800 -0.047 0.000 1.132 1043 D HN 0.664 nan 8.370 nan 0.000 0.493 1044 E N 3.707 123.874 120.200 -0.054 0.000 2.208 1044 E HA -0.172 4.178 4.350 0.000 0.000 0.193 1044 E C 1.350 177.936 176.600 -0.023 0.000 0.988 1044 E CA 0.490 56.867 56.400 -0.039 0.000 0.828 1044 E CB 0.044 29.718 29.700 -0.044 0.000 0.763 1044 E HN 0.402 nan 8.360 nan 0.000 0.478 1045 R N 0.702 121.190 120.500 -0.021 0.000 2.092 1045 R HA -0.071 4.270 4.340 0.000 0.000 0.231 1045 R C 2.229 178.530 176.300 0.002 0.000 1.119 1045 R CA 1.392 57.487 56.100 -0.007 0.000 0.970 1045 R CB -0.112 30.185 30.300 -0.005 0.000 0.864 1045 R HN 0.200 nan 8.270 nan 0.000 0.440 1046 E N 1.032 121.232 120.200 0.000 0.000 2.047 1046 E HA -0.147 4.203 4.350 0.000 0.000 0.191 1046 E C 2.126 178.733 176.600 0.013 0.000 0.987 1046 E CA 1.025 57.430 56.400 0.009 0.000 0.799 1046 E CB -0.242 29.464 29.700 0.010 0.000 0.752 1046 E HN 0.350 nan 8.360 nan 0.000 0.449 1047 I N 1.371 121.942 120.570 0.001 0.000 2.145 1047 I HA -0.292 3.878 4.170 0.000 0.000 0.244 1047 I C 1.458 177.590 176.117 0.025 0.000 1.075 1047 I CA 1.278 62.576 61.300 -0.004 0.000 1.332 1047 I CB -0.434 37.548 38.000 -0.029 0.000 1.033 1047 I HN 0.021 nan 8.210 nan 0.000 0.410 1066 V N 1.435 121.384 119.914 0.058 0.000 2.233 1066 V HA -0.162 3.958 4.120 0.000 0.000 0.247 1066 V C 2.355 178.530 176.094 0.134 0.000 1.050 1066 V CA 2.615 64.969 62.300 0.090 0.000 1.010 1066 V CB -0.888 30.965 31.823 0.051 0.000 0.637 1066 V HN 0.931 nan 8.190 nan 0.000 0.444 1067 E N -0.214 120.035 120.200 0.082 0.000 2.058 1067 E HA -0.257 4.093 4.350 0.000 0.000 0.194 1067 E C 2.280 178.921 176.600 0.069 0.000 0.997 1067 E CA 1.611 58.049 56.400 0.064 0.000 0.801 1067 E CB -0.172 29.550 29.700 0.037 0.000 0.746 1067 E HN 0.675 nan 8.360 nan 0.000 0.450 1068 E N 0.124 120.370 120.200 0.078 0.000 2.049 1068 E HA -0.225 4.125 4.350 0.000 0.000 0.198 1068 E C 1.889 178.551 176.600 0.104 0.000 1.007 1068 E CA 1.161 57.605 56.400 0.074 0.000 0.809 1068 E CB -0.256 29.488 29.700 0.073 0.000 0.749 1068 E HN 0.186 nan 8.360 nan 0.000 0.450 1069 F N 2.285 122.235 119.950 0.000 0.000 2.120 1069 F HA -0.252 4.275 4.527 0.000 0.000 0.300 1069 F C 2.104 177.904 175.800 0.001 0.000 1.095 1069 F CA 1.523 59.523 58.000 0.001 0.000 1.249 1069 F CB 0.026 39.027 39.000 0.001 0.000 0.995 1069 F HN -0.072 nan 8.300 nan 0.000 0.480 1070 E N 0.418 120.602 120.200 -0.027 0.000 2.051 1070 E HA -0.204 4.146 4.350 0.000 0.000 0.192 1070 E C 2.015 178.535 176.600 -0.133 0.000 0.991 1070 E CA 1.269 57.602 56.400 -0.113 0.000 0.799 1070 E CB -0.823 28.876 29.700 -0.000 0.000 0.748 1070 E HN 0.499 nan 8.360 nan 0.000 0.449 1071 N N 1.281 119.938 118.700 -0.071 0.000 2.084 1071 N HA -0.155 4.586 4.740 0.000 0.000 0.190 1071 N C 1.758 177.217 175.510 -0.085 0.000 1.030 1071 N CA 1.080 54.095 53.050 -0.059 0.000 0.849 1071 N CB -0.261 38.211 38.487 -0.025 0.000 1.012 1071 N HN 0.393 nan 8.380 nan 0.000 0.423 1072 E N 0.507 120.644 120.200 -0.104 0.000 2.077 1072 E HA -0.150 4.200 4.350 0.000 0.000 0.193 1072 E C 1.928 178.429 176.600 -0.165 0.000 0.989 1072 E CA 0.523 56.857 56.400 -0.109 0.000 0.800 1072 E CB -0.142 29.508 29.700 -0.082 0.000 0.746 1072 E HN 0.118 nan 8.360 nan 0.000 0.452 1073 L N 1.840 122.886 121.223 -0.294 0.000 2.046 1073 L HA -0.166 4.174 4.340 0.000 0.000 0.208 1073 L C 1.892 178.666 176.870 -0.160 0.000 1.077 1073 L CA 1.849 56.511 54.840 -0.297 0.000 0.747 1073 L CB -0.233 41.539 42.059 -0.478 0.000 0.896 1073 L HN -0.099 nan 8.230 nan 0.000 0.432 1074 K N -0.411 119.910 120.400 -0.131 0.000 2.063 1074 K HA -0.166 4.154 4.320 0.000 0.000 0.208 1074 K C 1.864 178.433 176.600 -0.051 0.000 1.048 1074 K CA 1.948 58.190 56.287 -0.075 0.000 0.928 1074 K CB -0.347 32.116 32.500 -0.061 0.000 0.713 1074 K HN 0.563 nan 8.250 nan 0.000 0.442 1075 N N 0.640 119.307 118.700 -0.056 0.000 2.166 1075 N HA -0.146 4.594 4.740 0.000 0.000 0.186 1075 N C 1.521 177.011 175.510 -0.034 0.000 1.019 1075 N CA 0.902 53.929 53.050 -0.037 0.000 0.856 1075 N CB 0.027 38.493 38.487 -0.036 0.000 0.993 1075 N HN 0.175 nan 8.380 nan 0.000 0.426 1076 K N 0.924 121.294 120.400 -0.049 0.000 2.057 1076 K HA -0.039 4.281 4.320 0.000 0.000 0.206 1076 K C 1.978 178.564 176.600 -0.023 0.000 1.050 1076 K CA 0.796 57.060 56.287 -0.039 0.000 0.935 1076 K CB -0.097 32.372 32.500 -0.052 0.000 0.715 1076 K HN 0.143 nan 8.250 nan 0.000 0.439 1077 L N 0.772 121.984 121.223 -0.017 0.000 2.056 1077 L HA -0.170 4.171 4.340 0.000 0.000 0.207 1077 L C 2.389 179.283 176.870 0.040 0.000 1.078 1077 L CA 1.229 56.079 54.840 0.017 0.000 0.749 1077 L CB -0.814 41.260 42.059 0.026 0.000 0.901 1077 L HN 0.213 nan 8.230 nan 0.000 0.433 1078 T N -0.795 113.777 114.554 0.031 0.000 2.607 1078 T HA -0.202 4.148 4.350 0.000 0.000 0.267 1078 T C 1.780 176.492 174.700 0.019 0.000 1.049 1078 T CA 1.430 63.554 62.100 0.040 0.000 1.162 1078 T CB -0.215 68.665 68.868 0.019 0.000 0.863 1078 T HN 0.290 nan 8.240 nan 0.000 0.424 1079 E N 1.196 121.395 120.200 -0.002 0.000 2.085 1079 E HA -0.138 4.212 4.350 0.000 0.000 0.194 1079 E C 2.273 178.852 176.600 -0.035 0.000 0.994 1079 E CA 0.963 57.353 56.400 -0.017 0.000 0.801 1079 E CB -0.275 29.414 29.700 -0.020 0.000 0.743 1079 E HN 0.567 nan 8.360 nan 0.000 0.453 1080 E N -0.014 120.165 120.200 -0.035 0.000 2.418 1080 E HA -0.047 4.303 4.350 0.000 0.000 0.197 1080 E C 1.566 178.094 176.600 -0.119 0.000 1.026 1080 E CA 0.657 57.019 56.400 -0.064 0.000 0.862 1080 E CB 0.072 29.746 29.700 -0.043 0.000 0.799 1080 E HN 0.185 nan 8.360 nan 0.000 0.518 1081 A N 0.704 123.467 122.820 -0.095 0.000 2.220 1081 A HA 0.040 4.360 4.320 0.000 0.000 0.211 1081 A C 1.938 179.415 177.584 -0.180 0.000 1.176 1081 A CA 0.113 52.039 52.037 -0.186 0.000 0.834 1081 A CB 0.109 19.137 19.000 0.046 0.000 0.868 1081 A HN -0.006 nan 8.150 nan 0.000 0.488 1082 K N 0.066 120.410 120.400 -0.093 0.000 2.057 1082 K HA -0.153 4.167 4.320 0.000 0.000 0.206 1082 K C 1.897 178.440 176.600 -0.096 0.000 1.050 1082 K CA 1.547 57.797 56.287 -0.061 0.000 0.935 1082 K CB -0.141 32.340 32.500 -0.032 0.000 0.715 1082 K HN 0.496 nan 8.250 nan 0.000 0.439 1083 N N 1.241 119.862 118.700 -0.131 0.000 2.188 1083 N HA -0.135 4.605 4.740 0.000 0.000 0.184 1083 N C 1.310 176.718 175.510 -0.170 0.000 1.018 1083 N CA 1.420 54.395 53.050 -0.124 0.000 0.858 1083 N CB 0.185 38.602 38.487 -0.116 0.000 0.989 1083 N HN 0.054 nan 8.380 nan 0.000 0.426 1084 K N -0.477 119.730 120.400 -0.322 0.000 2.057 1084 K HA -0.063 4.257 4.320 0.000 0.000 0.207 1084 K C 1.927 178.405 176.600 -0.202 0.000 1.049 1084 K CA 1.196 57.233 56.287 -0.417 0.000 0.931 1084 K CB -0.076 31.784 32.500 -1.066 0.000 0.714 1084 K HN 0.242 nan 8.250 nan 0.000 0.440 1085 M N 0.954 120.479 119.600 -0.125 0.000 2.159 1085 M HA -0.129 4.352 4.480 0.000 0.000 0.263 1085 M C 1.781 178.104 176.300 0.038 0.000 1.063 1085 M CA 1.496 56.831 55.300 0.058 0.000 1.110 1085 M CB -0.605 32.051 32.600 0.094 0.000 1.374 1085 M HN 0.089 nan 8.290 nan 0.000 0.411 1086 E N 0.421 120.618 120.200 -0.005 0.000 2.077 1086 E HA -0.137 4.213 4.350 0.000 0.000 0.193 1086 E C 1.770 178.379 176.600 0.015 0.000 0.989 1086 E CA 0.899 57.303 56.400 0.007 0.000 0.800 1086 E CB -0.536 29.157 29.700 -0.011 0.000 0.746 1086 E HN 0.491 nan 8.360 nan 0.000 0.452 1087 N N 0.762 119.462 118.700 0.001 0.000 2.120 1087 N HA -0.095 4.645 4.740 0.000 0.000 0.188 1087 N C 2.102 177.639 175.510 0.046 0.000 1.024 1087 N CA 0.788 53.846 53.050 0.013 0.000 0.852 1087 N CB -0.248 38.236 38.487 -0.005 0.000 1.003 1087 N HN 0.218 nan 8.380 nan 0.000 0.424 1088 I N 1.163 121.777 120.570 0.073 0.000 2.252 1088 I HA -0.232 3.938 4.170 0.000 0.000 0.245 1088 I C 2.439 178.616 176.117 0.101 0.000 1.102 1088 I CA 0.946 62.315 61.300 0.114 0.000 1.385 1088 I CB -0.199 37.916 38.000 0.192 0.000 1.064 1088 I HN 0.117 nan 8.210 nan 0.000 0.414 1089 K N 1.328 121.781 120.400 0.088 0.000 2.063 1089 K HA -0.213 4.107 4.320 0.000 0.000 0.208 1089 K C 2.174 178.817 176.600 0.073 0.000 1.048 1089 K CA 1.423 57.757 56.287 0.077 0.000 0.928 1089 K CB 0.076 32.614 32.500 0.062 0.000 0.713 1089 K HN 0.066 nan 8.250 nan 0.000 0.442 1090 K N 0.831 121.266 120.400 0.059 0.000 2.097 1090 K HA -0.177 4.143 4.320 0.000 0.000 0.206 1090 K C 2.052 178.689 176.600 0.063 0.000 1.049 1090 K CA 1.489 57.808 56.287 0.053 0.000 0.933 1090 K CB -0.151 32.371 32.500 0.037 0.000 0.717 1090 K HN 0.429 nan 8.250 nan 0.000 0.442 1091 E N 0.922 121.161 120.200 0.066 0.000 2.077 1091 E HA -0.142 4.208 4.350 0.000 0.000 0.193 1091 E C 2.098 178.760 176.600 0.102 0.000 0.989 1091 E CA 0.794 57.236 56.400 0.070 0.000 0.800 1091 E CB 0.038 29.777 29.700 0.065 0.000 0.746 1091 E HN 0.176 nan 8.360 nan 0.000 0.452 1092 L N 0.497 121.797 121.223 0.127 0.000 2.109 1092 L HA -0.131 4.210 4.340 0.000 0.000 0.207 1092 L C 2.378 179.407 176.870 0.264 0.000 1.086 1092 L CA 1.058 56.035 54.840 0.229 0.000 0.760 1092 L CB -0.285 41.859 42.059 0.143 0.000 0.910 1092 L HN 0.154 nan 8.230 nan 0.000 0.437 1093 E N 0.022 120.320 120.200 0.162 0.000 2.110 1093 E HA -0.272 4.078 4.350 0.000 0.000 0.193 1093 E C 1.602 178.252 176.600 0.084 0.000 0.988 1093 E CA 1.421 57.896 56.400 0.126 0.000 0.804 1093 E CB -0.057 29.696 29.700 0.087 0.000 0.745 1093 E HN 0.438 nan 8.360 nan 0.000 0.458 1094 D N 0.134 120.577 120.400 0.072 0.000 2.218 1094 D HA -0.133 4.507 4.640 0.000 0.000 0.204 1094 D C 1.841 178.154 176.300 0.023 0.000 0.976 1094 D CA 1.134 55.159 54.000 0.041 0.000 0.853 1094 D CB 0.277 41.099 40.800 0.037 0.000 0.939 1094 D HN 0.136 nan 8.370 nan 0.000 0.481 1095 V N -3.806 116.129 119.914 0.035 0.000 3.623 1095 V HA 0.499 4.619 4.120 0.000 0.000 0.271 1095 V C 1.544 177.556 176.094 -0.137 0.000 1.248 1095 V CA 0.699 62.978 62.300 -0.036 0.000 1.156 1095 V CB -0.052 31.762 31.823 -0.015 0.000 0.870 1095 V HN 0.300 nan 8.190 nan 0.000 0.453 1096 G N -0.719 108.032 108.800 -0.081 0.000 2.205 1096 G HA2 -0.180 3.781 3.960 0.000 0.000 0.180 1096 G HA3 -0.180 3.781 3.960 0.000 0.000 0.180 1096 G C -0.286 174.560 174.900 -0.091 0.000 1.004 1096 G CA -0.161 44.873 45.100 -0.111 0.000 0.670 1096 G HN 0.422 nan 8.290 nan 0.000 0.496 1097 F N 1.463 121.430 119.950 0.028 0.000 2.410 1097 F HA 0.542 5.069 4.527 0.000 0.000 0.334 1097 F C 1.012 176.831 175.800 0.032 0.000 1.134 1097 F CA -0.029 57.991 58.000 0.034 0.000 1.227 1097 F CB 0.862 39.884 39.000 0.036 0.000 1.194 1097 F HN -0.012 nan 8.300 nan 0.000 0.571 1098 K N 1.591 122.155 120.400 0.274 0.000 2.172 1098 K HA 0.586 4.906 4.320 0.000 0.000 0.276 1098 K C -1.612 175.072 176.600 0.140 0.000 1.013 1098 K CA -0.380 56.002 56.287 0.160 0.000 0.913 1098 K CB 0.936 33.505 32.500 0.115 0.000 1.055 1098 K HN 0.464 nan 8.250 nan 0.000 0.461 1099 V N 4.595 124.566 119.914 0.095 0.000 2.531 1099 V HA 0.278 4.399 4.120 0.000 0.000 0.301 1099 V C -0.634 175.486 176.094 0.043 0.000 1.034 1099 V CA -0.888 61.446 62.300 0.057 0.000 0.865 1099 V CB 1.534 33.393 31.823 0.060 0.000 0.995 1099 V HN 0.746 nan 8.190 nan 0.000 0.424 1100 K N 4.472 124.889 120.400 0.029 0.000 2.334 1100 K HA 0.356 4.676 4.320 0.000 0.000 0.265 1100 K C -0.707 175.906 176.600 0.021 0.000 1.039 1100 K CA -0.559 55.742 56.287 0.024 0.000 0.920 1100 K CB 0.683 33.194 32.500 0.018 0.000 1.160 1100 K HN 0.880 nan 8.250 nan 0.000 0.451 1101 D N 5.491 125.908 120.400 0.028 0.000 2.225 1101 D HA 0.236 4.877 4.640 0.000 0.000 0.248 1101 D C -0.094 176.222 176.300 0.026 0.000 1.096 1101 D CA -0.296 53.723 54.000 0.032 0.000 0.863 1101 D CB 1.238 42.065 40.800 0.045 0.000 1.156 1101 D HN 0.377 nan 8.370 nan 0.000 0.450 1102 I N 1.625 122.208 120.570 0.021 0.000 2.498 1102 I HA 0.362 4.532 4.170 0.000 0.000 0.290 1102 I C -0.311 175.823 176.117 0.028 0.000 1.032 1102 I CA -0.979 60.330 61.300 0.014 0.000 1.073 1102 I CB 1.922 39.918 38.000 -0.008 0.000 1.251 1102 I HN 0.212 nan 8.210 nan 0.000 0.426 1103 I N 6.799 127.390 120.570 0.035 0.000 2.389 1103 I HA 0.544 4.714 4.170 0.000 0.000 0.288 1103 I C -0.798 175.323 176.117 0.006 0.000 0.999 1103 I CA -0.823 60.509 61.300 0.053 0.000 1.129 1103 I CB 2.163 40.223 38.000 0.099 0.000 1.288 1103 I HN 0.247 nan 8.210 nan 0.000 0.444 1104 V N 7.285 127.179 119.914 -0.033 0.000 2.841 1104 V HA 0.506 4.626 4.120 0.000 0.000 0.310 1104 V C -0.806 175.242 176.094 -0.076 0.000 1.090 1104 V CA -0.528 61.742 62.300 -0.051 0.000 0.930 1104 V CB 2.740 34.526 31.823 -0.061 0.000 1.014 1104 V HN 0.373 nan 8.190 nan 0.000 0.425 1105 V N 6.153 126.031 119.914 -0.061 0.000 2.465 1105 V HA 0.965 5.085 4.120 0.000 0.000 0.279 1105 V C 0.819 176.866 176.094 -0.079 0.000 1.045 1105 V CA 1.033 63.292 62.300 -0.068 0.000 0.938 1105 V CB 0.557 32.352 31.823 -0.048 0.000 0.986 1105 V HN 1.383 nan 8.190 nan 0.000 0.467 1106 G N 4.184 112.927 108.800 -0.095 0.000 2.323 1106 G HA2 0.294 4.254 3.960 0.000 0.000 0.291 1106 G HA3 0.294 4.254 3.960 0.000 0.000 0.291 1106 G C -1.356 173.473 174.900 -0.119 0.000 1.278 1106 G CA -0.993 44.047 45.100 -0.099 0.000 0.860 1106 G HN 0.528 nan 8.290 nan 0.000 0.504 1107 I N 2.228 122.713 120.570 -0.143 0.000 2.352 1107 I HA 0.219 4.389 4.170 0.000 0.000 0.290 1107 I C -1.435 174.554 176.117 -0.213 0.000 1.036 1107 I CA -1.722 59.473 61.300 -0.175 0.000 1.336 1107 I CB 2.091 39.952 38.000 -0.233 0.000 1.407 1107 I HN 0.246 nan 8.210 nan 0.000 0.497 1108 P HA -0.231 nan 4.420 nan 0.000 0.214 1108 P C 1.532 178.757 177.300 -0.124 0.000 1.163 1108 P CA 1.573 64.587 63.100 -0.144 0.000 0.889 1108 P CB -0.111 31.526 31.700 -0.104 0.000 0.790 1109 H N -0.398 118.622 119.070 -0.083 0.000 2.423 1109 H HA -0.008 4.548 4.556 0.001 0.000 0.297 1109 H C 1.431 176.721 175.328 -0.064 0.000 1.075 1109 H CA 1.220 57.224 56.048 -0.073 0.000 1.342 1109 H CB -0.737 28.988 29.762 -0.062 0.000 1.395 1109 H HN 0.224 nan 8.280 nan 0.000 0.530 1110 E N 0.752 120.604 120.200 -0.581 0.000 2.072 1110 E HA -0.110 4.241 4.350 0.000 0.000 0.191 1110 E C 2.186 178.683 176.600 -0.172 0.000 0.985 1110 E CA 0.698 56.896 56.400 -0.337 0.000 0.801 1110 E CB 0.186 29.654 29.700 -0.387 0.000 0.750 1110 E HN 0.558 nan 8.360 nan 0.000 0.452 1111 E N 0.710 120.809 120.200 -0.170 0.000 2.106 1111 E HA -0.124 4.226 4.350 0.000 0.000 0.192 1111 E C 2.200 178.744 176.600 -0.095 0.000 0.984 1111 E CA 0.604 56.932 56.400 -0.120 0.000 0.806 1111 E CB -0.086 29.538 29.700 -0.128 0.000 0.750 1111 E HN 0.352 nan 8.360 nan 0.000 0.458 1112 I N 0.676 121.191 120.570 -0.092 0.000 2.226 1112 I HA -0.237 3.933 4.170 0.000 0.000 0.245 1112 I C 2.438 178.527 176.117 -0.047 0.000 1.100 1112 I CA 0.751 62.009 61.300 -0.071 0.000 1.374 1112 I CB -0.278 37.683 38.000 -0.065 0.000 1.057 1112 I HN -0.076 nan 8.210 nan 0.000 0.413 1113 V N 1.158 121.051 119.914 -0.034 0.000 2.343 1113 V HA -0.305 3.816 4.120 0.000 0.000 0.247 1113 V C 2.545 178.624 176.094 -0.025 0.000 1.051 1113 V CA 2.081 64.371 62.300 -0.017 0.000 1.036 1113 V CB -0.697 31.129 31.823 0.004 0.000 0.654 1113 V HN 0.447 nan 8.190 nan 0.000 0.451 1114 K N 0.186 120.563 120.400 -0.038 0.000 2.026 1114 K HA -0.146 4.174 4.320 0.000 0.000 0.208 1114 K C 2.072 178.654 176.600 -0.031 0.000 1.048 1114 K CA 1.857 58.123 56.287 -0.035 0.000 0.929 1114 K CB -0.245 32.227 32.500 -0.047 0.000 0.713 1114 K HN 0.420 nan 8.250 nan 0.000 0.439 1115 I N 1.026 121.574 120.570 -0.038 0.000 2.439 1115 I HA -0.162 4.008 4.170 0.000 0.000 0.251 1115 I C 2.443 178.545 176.117 -0.025 0.000 1.139 1115 I CA 0.784 62.064 61.300 -0.033 0.000 1.438 1115 I CB -0.235 37.738 38.000 -0.044 0.000 1.085 1115 I HN 0.284 nan 8.210 nan 0.000 0.427 1116 A N 0.660 123.465 122.820 -0.025 0.000 1.933 1116 A HA -0.263 4.057 4.320 0.000 0.000 0.218 1116 A C 2.215 179.795 177.584 -0.006 0.000 1.175 1116 A CA 2.102 54.130 52.037 -0.015 0.000 0.628 1116 A CB -0.458 18.533 19.000 -0.014 0.000 0.814 1116 A HN 0.416 nan 8.150 nan 0.000 0.444 1117 E N 0.475 120.670 120.200 -0.008 0.000 2.072 1117 E HA -0.151 4.199 4.350 0.000 0.000 0.190 1117 E C 1.269 177.867 176.600 -0.003 0.000 0.982 1117 E CA 1.612 58.010 56.400 -0.003 0.000 0.803 1117 E CB -0.273 29.424 29.700 -0.006 0.000 0.755 1117 E HN 0.504 nan 8.360 nan 0.000 0.453 1118 D N 0.436 120.831 120.400 -0.008 0.000 2.117 1118 D HA -0.113 4.527 4.640 0.000 0.000 0.198 1118 D C 1.410 177.708 176.300 -0.002 0.000 0.982 1118 D CA 0.966 54.962 54.000 -0.007 0.000 0.828 1118 D CB -0.107 40.685 40.800 -0.012 0.000 0.967 1118 D HN 0.279 nan 8.370 nan 0.000 0.464 1119 E N -0.027 120.172 120.200 -0.003 0.000 2.481 1119 E HA 0.088 4.439 4.350 0.000 0.000 0.195 1119 E C 1.044 177.649 176.600 0.010 0.000 1.047 1119 E CA 0.453 56.855 56.400 0.003 0.000 0.867 1119 E CB 0.096 29.796 29.700 -0.000 0.000 0.858 1119 E HN 0.259 nan 8.360 nan 0.000 0.513 1120 G N 2.381 111.187 108.800 0.010 0.000 2.314 1120 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 1120 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 1120 G C 0.569 175.484 174.900 0.025 0.000 1.059 1120 G CA 0.497 45.606 45.100 0.016 0.000 0.982 1120 G HN 0.273 nan 8.290 nan 0.000 0.505 1121 V N -3.116 116.812 119.914 0.023 0.000 3.185 1121 V HA 0.524 4.644 4.120 0.000 0.000 0.305 1121 V C 1.073 177.200 176.094 0.055 0.000 1.090 1121 V CA 0.443 62.764 62.300 0.034 0.000 1.107 1121 V CB 1.331 33.164 31.823 0.017 0.000 1.061 1121 V HN 0.160 nan 8.190 nan 0.000 0.480 1122 D N 1.249 121.703 120.400 0.090 0.000 2.346 1122 D HA 0.323 4.963 4.640 0.000 0.000 0.206 1122 D C 0.285 176.699 176.300 0.190 0.000 1.001 1122 D CA 1.139 55.227 54.000 0.147 0.000 0.871 1122 D CB 1.122 42.047 40.800 0.207 0.000 0.943 1122 D HN 0.652 nan 8.370 nan 0.000 0.518 1123 I N 0.042 120.671 120.570 0.099 0.000 2.763 1123 I HA 0.195 4.365 4.170 0.000 0.000 0.292 1123 I C -1.890 174.195 176.117 -0.053 0.000 1.610 1123 I CA -0.642 60.675 61.300 0.029 0.000 1.002 1123 I CB 2.225 40.208 38.000 -0.027 0.000 1.416 1123 I HN -0.340 nan 8.210 nan 0.000 0.479 1124 I N 7.179 127.709 120.570 -0.066 0.000 2.378 1124 I HA 0.456 4.627 4.170 0.000 0.000 0.291 1124 I C -0.678 175.372 176.117 -0.112 0.000 0.992 1124 I CA -0.596 60.660 61.300 -0.074 0.000 1.154 1124 I CB 1.650 39.623 38.000 -0.046 0.000 1.315 1124 I HN 0.320 nan 8.210 nan 0.000 0.448 1125 I N 7.886 128.389 120.570 -0.112 0.000 2.355 1125 I HA 0.465 4.636 4.170 0.000 0.000 0.288 1125 I C -0.123 176.006 176.117 0.021 0.000 0.999 1125 I CA -0.391 60.834 61.300 -0.125 0.000 1.163 1125 I CB 1.262 39.108 38.000 -0.257 0.000 1.316 1125 I HN 0.589 nan 8.210 nan 0.000 0.454 1126 M N 4.368 123.964 119.600 -0.008 0.000 2.683 1126 M HA 0.743 5.223 4.480 0.000 0.000 0.274 1126 M C -0.513 175.789 176.300 0.003 0.000 1.272 1126 M CA -0.730 54.586 55.300 0.027 0.000 0.833 1126 M CB 1.895 34.480 32.600 -0.026 0.000 1.708 1126 M HN 0.413 nan 8.290 nan 0.000 0.463 1127 G N 0.360 109.172 108.800 0.019 0.000 2.537 1127 G HA2 0.402 4.362 3.960 0.000 0.000 0.273 1127 G HA3 0.402 4.362 3.960 0.000 0.000 0.273 1127 G C 0.642 175.537 174.900 -0.010 0.000 1.189 1127 G CA -0.120 44.991 45.100 0.019 0.000 0.881 1127 G HN 0.982 nan 8.290 nan 0.000 0.535 1128 S N -0.616 115.098 115.700 0.023 0.000 2.436 1128 S HA 0.074 4.545 4.470 0.000 0.000 0.228 1128 S C 0.704 175.180 174.600 -0.207 0.000 1.014 1128 S CA 0.740 58.919 58.200 -0.035 0.000 0.950 1128 S CB -0.180 63.079 63.200 0.098 0.000 0.784 1128 S HN 0.659 nan 8.310 nan 0.000 0.504 1129 H N -1.370 117.691 119.070 -0.015 0.000 2.943 1129 H HA 0.799 5.356 4.556 0.002 0.000 0.323 1129 H C 0.536 175.859 175.328 -0.009 0.000 1.296 1129 H CA -0.297 55.745 56.048 -0.011 0.000 1.155 1129 H CB 1.340 31.099 29.762 -0.005 0.000 1.882 1129 H HN 0.292 nan 8.280 nan 0.000 0.553 1130 G N -0.434 108.444 108.800 0.131 0.000 3.100 1130 G HA2 0.148 4.109 3.960 0.000 0.000 0.174 1130 G HA3 0.148 4.109 3.960 0.000 0.000 0.174 1130 G C -0.026 174.912 174.900 0.063 0.000 1.136 1130 G CA -0.615 44.522 45.100 0.060 0.000 0.881 1130 G HN 0.299 nan 8.290 nan 0.000 0.616 1131 K N 0.158 120.585 120.400 0.045 0.000 2.288 1131 K HA 0.015 4.336 4.320 0.000 0.000 0.201 1131 K C 2.485 179.114 176.600 0.048 0.000 1.048 1131 K CA 1.422 57.739 56.287 0.050 0.000 0.956 1131 K CB -0.433 32.098 32.500 0.052 0.000 0.746 1131 K HN 0.386 nan 8.250 nan 0.000 0.461 1132 T N 0.879 115.463 114.554 0.049 0.000 2.732 1132 T HA -0.129 4.221 4.350 0.000 0.000 0.261 1132 T C 0.688 175.422 174.700 0.057 0.000 1.040 1132 T CA 0.572 62.701 62.100 0.048 0.000 1.145 1132 T CB -0.411 68.484 68.868 0.045 0.000 0.866 1132 T HN 0.231 nan 8.240 nan 0.000 0.427 1133 N N 1.240 119.997 118.700 0.094 0.000 2.678 1133 N HA -0.159 4.581 4.740 0.000 0.000 0.268 1133 N C -0.947 174.585 175.510 0.036 0.000 1.010 1133 N CA 0.018 53.121 53.050 0.088 0.000 0.784 1133 N CB -1.421 37.087 38.487 0.035 0.000 0.905 1133 N HN 0.273 nan 8.380 nan 0.000 0.552 1134 L N 1.140 122.403 121.223 0.067 0.000 2.331 1134 L HA 0.285 4.625 4.340 0.000 0.000 0.278 1134 L C 1.542 178.422 176.870 0.017 0.000 1.106 1134 L CA -0.073 54.787 54.840 0.034 0.000 0.824 1134 L CB 1.082 43.166 42.059 0.043 0.000 1.142 1134 L HN 0.284 nan 8.230 nan 0.000 0.443 1135 K N 2.764 123.156 120.400 -0.013 0.000 2.113 1135 K HA -0.223 4.098 4.320 0.000 0.000 0.208 1135 K C 1.521 178.119 176.600 -0.003 0.000 1.047 1135 K CA 2.281 58.550 56.287 -0.031 0.000 0.928 1135 K CB -0.039 32.446 32.500 -0.025 0.000 0.716 1135 K HN 0.817 nan 8.250 nan 0.000 0.446 1136 E N -0.290 119.919 120.200 0.015 0.000 2.347 1136 E HA -0.079 4.271 4.350 0.000 0.000 0.196 1136 E C -0.027 176.601 176.600 0.047 0.000 1.008 1136 E CA 0.209 56.623 56.400 0.024 0.000 0.852 1136 E CB -0.041 29.669 29.700 0.018 0.000 0.783 1136 E HN 0.109 nan 8.360 nan 0.000 0.505 1137 I N 2.446 123.063 120.570 0.078 0.000 2.352 1137 I HA 0.056 4.226 4.170 0.000 0.000 0.290 1137 I C 1.032 177.294 176.117 0.240 0.000 1.036 1137 I CA -0.238 61.131 61.300 0.114 0.000 1.336 1137 I CB 1.360 39.428 38.000 0.113 0.000 1.407 1137 I HN 0.232 nan 8.210 nan 0.000 0.497 1138 L N 6.640 127.953 121.223 0.149 0.000 2.607 1138 L HA 0.232 4.572 4.340 0.000 0.000 0.228 1138 L C -0.110 176.810 176.870 0.084 0.000 1.123 1138 L CA 0.275 55.222 54.840 0.179 0.000 0.890 1138 L CB 0.080 42.186 42.059 0.079 0.000 1.103 1138 L HN 0.407 nan 8.230 nan 0.000 0.468 1139 L N -0.368 120.789 121.223 -0.109 0.000 2.641 1139 L HA 0.585 4.926 4.340 0.000 0.000 0.261 1139 L C -0.014 176.645 176.870 -0.352 0.000 0.926 1139 L CA -0.231 54.405 54.840 -0.340 0.000 0.917 1139 L CB 1.356 43.321 42.059 -0.158 0.000 1.361 1139 L HN -0.056 nan 8.230 nan 0.000 0.417 1140 G N 1.504 109.999 108.800 -0.508 0.000 2.594 1140 G HA2 0.342 4.303 3.960 0.000 0.000 0.243 1140 G HA3 0.342 4.303 3.960 0.000 0.000 0.243 1140 G C 0.844 175.643 174.900 -0.167 0.000 1.229 1140 G CA 0.188 45.127 45.100 -0.268 0.000 0.843 1140 G HN 1.066 nan 8.290 nan 0.000 0.578 1141 S N -0.005 115.627 115.700 -0.114 0.000 2.428 1141 S HA -0.109 4.361 4.470 0.000 0.000 0.230 1141 S C 2.128 176.658 174.600 -0.117 0.000 1.014 1141 S CA 1.159 59.292 58.200 -0.111 0.000 0.957 1141 S CB -0.077 63.070 63.200 -0.087 0.000 0.784 1141 S HN 0.279 nan 8.310 nan 0.000 0.499 1142 V N 2.156 122.021 119.914 -0.081 0.000 2.379 1142 V HA -0.114 4.006 4.120 0.000 0.000 0.245 1142 V C 2.851 178.906 176.094 -0.065 0.000 1.044 1142 V CA 2.150 64.422 62.300 -0.046 0.000 1.036 1142 V CB -1.460 30.346 31.823 -0.029 0.000 0.664 1142 V HN 0.572 nan 8.190 nan 0.000 0.453 1143 T N -0.410 114.090 114.554 -0.090 0.000 2.746 1143 T HA -0.234 4.116 4.350 0.000 0.000 0.267 1143 T C 1.862 176.507 174.700 -0.092 0.000 1.039 1143 T CA 1.789 63.836 62.100 -0.089 0.000 1.142 1143 T CB -0.192 68.611 68.868 -0.108 0.000 0.866 1143 T HN 0.605 nan 8.240 nan 0.000 0.444 1144 E N 1.015 121.148 120.200 -0.112 0.000 2.077 1144 E HA -0.180 4.170 4.350 0.000 0.000 0.193 1144 E C 2.168 178.701 176.600 -0.111 0.000 0.989 1144 E CA 0.945 57.283 56.400 -0.104 0.000 0.800 1144 E CB -0.020 29.614 29.700 -0.110 0.000 0.746 1144 E HN 0.313 nan 8.360 nan 0.000 0.452 1145 N N 0.036 118.643 118.700 -0.156 0.000 2.188 1145 N HA -0.124 4.616 4.740 0.000 0.000 0.184 1145 N C 1.895 177.359 175.510 -0.077 0.000 1.018 1145 N CA 1.044 53.978 53.050 -0.194 0.000 0.858 1145 N CB -0.020 38.177 38.487 -0.484 0.000 0.989 1145 N HN 0.078 nan 8.380 nan 0.000 0.426 1146 V N 1.763 121.653 119.914 -0.039 0.000 2.427 1146 V HA -0.154 3.966 4.120 0.000 0.000 0.248 1146 V C 2.284 178.365 176.094 -0.021 0.000 1.051 1146 V CA 1.071 63.366 62.300 -0.009 0.000 1.048 1146 V CB -0.307 31.507 31.823 -0.015 0.000 0.666 1146 V HN 0.209 nan 8.190 nan 0.000 0.456 1147 I N -0.393 120.155 120.570 -0.036 0.000 2.226 1147 I HA -0.244 3.926 4.170 0.000 0.000 0.245 1147 I C 2.490 178.593 176.117 -0.024 0.000 1.100 1147 I CA 1.635 62.918 61.300 -0.029 0.000 1.374 1147 I CB -0.346 37.632 38.000 -0.036 0.000 1.057 1147 I HN 0.246 nan 8.210 nan 0.000 0.413 1148 K N 0.477 120.857 120.400 -0.033 0.000 2.217 1148 K HA -0.102 4.218 4.320 0.000 0.000 0.202 1148 K C 1.917 178.507 176.600 -0.017 0.000 1.051 1148 K CA 1.028 57.297 56.287 -0.029 0.000 0.952 1148 K CB 0.076 32.550 32.500 -0.044 0.000 0.736 1148 K HN 0.288 nan 8.250 nan 0.000 0.453 1149 K N -0.105 120.290 120.400 -0.009 0.000 2.313 1149 K HA 0.086 4.406 4.320 0.000 0.000 0.197 1149 K C 0.803 177.408 176.600 0.009 0.000 1.061 1149 K CA -0.091 56.201 56.287 0.008 0.000 0.980 1149 K CB 0.775 33.296 32.500 0.034 0.000 0.888 1149 K HN -0.113 nan 8.250 nan 0.000 0.502 1150 S N 1.892 117.596 115.700 0.006 0.000 2.580 1150 S HA 0.039 4.509 4.470 0.000 0.000 0.274 1150 S C 0.508 175.111 174.600 0.005 0.000 1.329 1150 S CA -0.650 57.553 58.200 0.005 0.000 1.036 1150 S CB 0.523 63.724 63.200 0.001 0.000 0.919 1150 S HN 0.338 nan 8.310 nan 0.000 0.515 1151 N N 2.719 121.423 118.700 0.007 0.000 2.268 1151 N HA 0.121 4.861 4.740 0.000 0.000 0.204 1151 N C -0.462 175.058 175.510 0.017 0.000 1.124 1151 N CA -0.168 52.888 53.050 0.011 0.000 0.838 1151 N CB 0.102 38.595 38.487 0.010 0.000 0.994 1151 N HN 0.223 nan 8.380 nan 0.000 0.489 1152 K N 1.229 121.639 120.400 0.016 0.000 2.098 1152 K HA 0.415 4.735 4.320 0.000 0.000 0.257 1152 K C -2.444 174.173 176.600 0.030 0.000 0.999 1152 K CA -2.016 54.286 56.287 0.026 0.000 0.924 1152 K CB 0.356 32.867 32.500 0.018 0.000 1.028 1152 K HN 0.060 nan 8.250 nan 0.000 0.466 1153 P HA 0.094 nan 4.420 nan 0.000 0.268 1153 P C -0.782 176.528 177.300 0.018 0.000 1.204 1153 P CA -0.236 62.898 63.100 0.056 0.000 0.768 1153 P CB 0.512 32.285 31.700 0.121 0.000 0.842 1154 V N 4.842 124.757 119.914 0.001 0.000 2.407 1154 V HA 0.212 4.332 4.120 0.000 0.000 0.291 1154 V C -0.122 175.948 176.094 -0.040 0.000 1.018 1154 V CA -0.777 61.505 62.300 -0.029 0.000 0.842 1154 V CB 1.584 33.390 31.823 -0.028 0.000 0.996 1154 V HN 0.368 nan 8.190 nan 0.000 0.426 1155 L N 7.446 128.624 121.223 -0.075 0.000 2.278 1155 L HA 0.504 4.845 4.340 0.000 0.000 0.287 1155 L C -0.232 176.580 176.870 -0.096 0.000 1.072 1155 L CA 0.384 55.174 54.840 -0.083 0.000 0.819 1155 L CB 1.204 43.193 42.059 -0.118 0.000 1.176 1155 L HN 0.445 nan 8.230 nan 0.000 0.435 1156 V N 6.599 126.463 119.914 -0.083 0.000 2.348 1156 V HA 0.330 4.450 4.120 0.000 0.000 0.270 1156 V C 0.023 176.049 176.094 -0.113 0.000 1.037 1156 V CA -0.635 61.616 62.300 -0.081 0.000 0.872 1156 V CB 1.311 33.101 31.823 -0.055 0.000 1.002 1156 V HN 0.514 nan 8.190 nan 0.000 0.464 1157 V N 6.421 126.252 119.914 -0.139 0.000 2.407 1157 V HA 0.392 4.512 4.120 0.000 0.000 0.278 1157 V C 0.424 176.484 176.094 -0.057 0.000 1.037 1157 V CA -0.906 61.275 62.300 -0.199 0.000 0.900 1157 V CB 1.448 33.104 31.823 -0.279 0.000 0.983 1157 V HN 0.716 nan 8.190 nan 0.000 0.459 1158 K N 4.264 124.648 120.400 -0.027 0.000 2.126 1158 K HA 0.365 4.685 4.320 0.000 0.000 0.257 1158 K C 0.457 177.088 176.600 0.052 0.000 1.007 1158 K CA -0.474 55.839 56.287 0.043 0.000 0.928 1158 K CB 0.993 33.515 32.500 0.038 0.000 1.013 1158 K HN 0.814 nan 8.250 nan 0.000 0.473 1159 R N 0.571 121.113 120.500 0.069 0.000 2.801 1159 R HA 0.150 4.491 4.340 0.000 0.000 0.273 1159 R C -0.120 176.174 176.300 -0.011 0.000 1.080 1159 R CA -0.333 55.773 56.100 0.009 0.000 1.197 1159 R CB 0.244 30.474 30.300 -0.116 0.000 1.109 1159 R HN 0.300 nan 8.270 nan 0.000 0.535 1160 K N 0.964 121.357 120.400 -0.012 0.000 2.440 1160 K HA -0.051 4.269 4.320 0.000 0.000 0.270 1160 K C -0.283 176.301 176.600 -0.026 0.000 0.980 1160 K CA 0.416 56.699 56.287 -0.007 0.000 0.953 1160 K CB 0.182 32.680 32.500 -0.004 0.000 0.925 1160 K HN 0.551 nan 8.250 nan 0.000 0.497 1161 N N 0.920 119.613 118.700 -0.012 0.000 2.520 1161 N HA 0.041 4.781 4.740 0.000 0.000 0.273 1161 N C -0.666 174.832 175.510 -0.020 0.000 1.155 1161 N CA -0.138 52.902 53.050 -0.016 0.000 0.967 1161 N CB 0.855 39.340 38.487 -0.004 0.000 1.092 1161 N HN 0.484 nan 8.380 nan 0.000 0.457 1162 S N 0.000 115.684 115.700 -0.026 0.000 2.498 1162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1162 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1162 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 1162 S HN 0.000 nan 8.310 nan 0.000 0.517