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 2z8a_1_A DATA FIRST_RESID 1002 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVWGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 1002 S HA 0.000 nan 4.470 nan 0.000 0.327 1002 S C 0.000 174.605 174.600 0.008 0.000 1.055 1002 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1002 S CB 0.000 63.240 63.200 0.067 0.000 0.593 1003 V N 5.792 125.688 119.914 -0.029 0.000 2.490 1003 V HA -0.040 4.080 4.120 -0.000 0.000 0.250 1003 V C 1.548 177.515 176.094 -0.211 0.000 1.061 1003 V CA 2.008 64.209 62.300 -0.164 0.000 1.064 1003 V CB -0.763 30.897 31.823 -0.272 0.000 0.670 1003 V HN 0.933 nan 8.190 nan 0.000 0.461 1004 Y N 0.245 120.517 120.300 -0.047 0.000 2.263 1004 Y HA -0.125 4.424 4.550 -0.001 0.000 0.292 1004 Y C 2.473 178.348 175.900 -0.042 0.000 1.130 1004 Y CA 1.743 59.818 58.100 -0.043 0.000 1.179 1004 Y CB -0.376 38.063 38.460 -0.034 0.000 0.998 1004 Y HN 0.317 nan 8.280 nan 0.000 0.532 1005 D N -0.306 120.157 120.400 0.105 0.000 2.144 1005 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 1005 D C 2.241 178.540 176.300 -0.001 0.000 0.978 1005 D CA 1.274 55.299 54.000 0.043 0.000 0.833 1005 D CB -0.417 40.401 40.800 0.031 0.000 0.961 1005 D HN 0.323 nan 8.370 nan 0.000 0.470 1006 A N 0.994 123.797 122.820 -0.029 0.000 1.902 1006 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 1006 A C 2.298 179.835 177.584 -0.078 0.000 1.181 1006 A CA 2.025 54.027 52.037 -0.058 0.000 0.623 1006 A CB -0.665 18.286 19.000 -0.082 0.000 0.818 1006 A HN 0.223 nan 8.150 nan 0.000 0.443 1007 A N -0.211 122.551 122.820 -0.096 0.000 1.972 1007 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 1007 A C 2.356 179.904 177.584 -0.060 0.000 1.169 1007 A CA 1.805 53.779 52.037 -0.105 0.000 0.635 1007 A CB -0.799 18.122 19.000 -0.130 0.000 0.810 1007 A HN 1.067 nan 8.150 nan 0.000 0.446 1008 A N -1.058 121.746 122.820 -0.027 0.000 2.121 1008 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 1008 A C 1.935 179.502 177.584 -0.027 0.000 1.154 1008 A CA 1.094 53.122 52.037 -0.014 0.000 0.679 1008 A CB -0.335 18.669 19.000 0.007 0.000 0.795 1008 A HN 0.589 nan 8.150 nan 0.000 0.458 1009 Q N -0.458 119.319 119.800 -0.038 0.000 2.435 1009 Q HA 0.079 4.419 4.340 -0.000 0.000 0.207 1009 Q C -0.042 175.925 176.000 -0.055 0.000 0.956 1009 Q CA 0.334 56.112 55.803 -0.041 0.000 0.917 1009 Q CB -0.117 28.596 28.738 -0.041 0.000 0.997 1009 Q HN 0.630 nan 8.270 nan 0.000 0.497 1010 L N 2.975 124.158 121.223 -0.067 0.000 2.384 1010 L HA 0.094 4.433 4.340 -0.000 0.000 0.258 1010 L C 0.863 177.696 176.870 -0.061 0.000 1.266 1010 L CA -0.403 54.388 54.840 -0.081 0.000 1.162 1010 L CB -0.675 41.321 42.059 -0.105 0.000 1.375 1010 L HN 0.047 nan 8.230 nan 0.000 0.420 1011 T N -2.072 112.451 114.554 -0.052 0.000 2.726 1011 T HA 0.311 4.661 4.350 -0.000 0.000 0.294 1011 T C 1.523 176.200 174.700 -0.039 0.000 1.013 1011 T CA -0.033 62.043 62.100 -0.039 0.000 0.996 1011 T CB 1.555 70.403 68.868 -0.034 0.000 1.016 1011 T HN 0.393 nan 8.240 nan 0.000 0.529 1012 A N 0.781 123.585 122.820 -0.027 0.000 1.917 1012 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 1012 A C 2.073 179.643 177.584 -0.022 0.000 1.182 1012 A CA 2.002 54.027 52.037 -0.020 0.000 0.633 1012 A CB -1.129 17.864 19.000 -0.011 0.000 0.819 1012 A HN 0.914 nan 8.150 nan 0.000 0.448 1013 D N -0.456 119.928 120.400 -0.027 0.000 2.144 1013 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 1013 D C 2.106 178.377 176.300 -0.048 0.000 0.978 1013 D CA 1.388 55.370 54.000 -0.031 0.000 0.833 1013 D CB -0.444 40.335 40.800 -0.035 0.000 0.961 1013 D HN 0.250 nan 8.370 nan 0.000 0.470 1014 V N 1.418 121.294 119.914 -0.063 0.000 2.307 1014 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 1014 V C 2.370 178.403 176.094 -0.101 0.000 1.045 1014 V CA 1.468 63.714 62.300 -0.090 0.000 1.024 1014 V CB -0.359 31.406 31.823 -0.096 0.000 0.651 1014 V HN 0.156 nan 8.190 nan 0.000 0.449 1015 K N 0.225 120.576 120.400 -0.082 0.000 2.063 1015 K HA -0.257 4.062 4.320 -0.000 0.000 0.208 1015 K C 2.276 178.854 176.600 -0.037 0.000 1.048 1015 K CA 1.784 58.023 56.287 -0.080 0.000 0.928 1015 K CB -0.247 32.220 32.500 -0.055 0.000 0.713 1015 K HN 0.402 nan 8.250 nan 0.000 0.442 1016 K N 1.164 121.561 120.400 -0.005 0.000 2.057 1016 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 1016 K C 1.399 178.059 176.600 0.099 0.000 1.049 1016 K CA 1.936 58.251 56.287 0.046 0.000 0.931 1016 K CB 0.042 32.569 32.500 0.046 0.000 0.714 1016 K HN 0.002 nan 8.250 nan 0.000 0.440 1017 D N 0.958 121.400 120.400 0.069 0.000 2.144 1017 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 1017 D C 2.017 178.463 176.300 0.244 0.000 0.978 1017 D CA 0.898 55.006 54.000 0.179 0.000 0.833 1017 D CB -0.120 40.636 40.800 -0.073 0.000 0.961 1017 D HN 0.229 nan 8.370 nan 0.000 0.470 1018 L N 0.404 121.619 121.223 -0.014 0.000 2.012 1018 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 1018 L C 2.630 179.562 176.870 0.102 0.000 1.073 1018 L CA 1.279 56.005 54.840 -0.191 0.000 0.748 1018 L CB -0.267 41.505 42.059 -0.479 0.000 0.891 1018 L HN -0.037 nan 8.230 nan 0.000 0.431 1019 R N -0.224 120.336 120.500 0.101 0.000 2.081 1019 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 1019 R C 1.944 178.386 176.300 0.238 0.000 1.131 1019 R CA 1.525 57.737 56.100 0.186 0.000 0.960 1019 R CB -0.411 29.962 30.300 0.121 0.000 0.856 1019 R HN 0.380 nan 8.270 nan 0.000 0.436 1020 D N 0.169 120.705 120.400 0.226 0.000 2.117 1020 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 1020 D C 2.078 178.428 176.300 0.083 0.000 0.987 1020 D CA 1.892 56.022 54.000 0.216 0.000 0.829 1020 D CB -0.231 40.763 40.800 0.324 0.000 0.961 1020 D HN 0.214 nan 8.370 nan 0.000 0.460 1021 S N -0.464 115.254 115.700 0.031 0.000 2.387 1021 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 1021 S C 2.037 176.600 174.600 -0.062 0.000 1.026 1021 S CA 0.252 58.150 58.200 -0.504 0.000 0.972 1021 S CB -0.931 62.117 63.200 -0.253 0.000 0.814 1021 S HN 0.501 nan 8.310 nan 0.000 0.477 1022 W N 2.750 124.152 121.300 0.170 0.000 2.374 1022 W HA -0.044 4.615 4.660 -0.001 0.000 0.288 1022 W C 2.070 178.629 176.519 0.067 0.000 1.218 1022 W CA 1.410 58.900 57.345 0.241 0.000 1.245 1022 W CB -0.159 29.489 29.460 0.315 0.000 1.126 1022 W HN 0.380 nan 8.180 nan 0.000 0.545 1023 K N 0.253 120.675 120.400 0.036 0.000 2.152 1023 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 1023 K C 1.666 178.161 176.600 -0.176 0.000 1.048 1023 K CA 1.833 58.073 56.287 -0.078 0.000 0.933 1023 K CB -0.172 32.343 32.500 0.026 0.000 0.721 1023 K HN 0.052 nan 8.250 nan 0.000 0.447 1024 V N -0.731 119.075 119.914 -0.179 0.000 2.341 1024 V HA -0.138 3.982 4.120 -0.000 0.000 0.240 1024 V C 1.844 177.819 176.094 -0.199 0.000 1.035 1024 V CA 1.266 63.474 62.300 -0.153 0.000 1.033 1024 V CB -0.648 31.129 31.823 -0.078 0.000 0.678 1024 V HN 0.492 nan 8.190 nan 0.000 0.464 1025 W N 1.969 122.980 121.300 -0.482 0.000 2.358 1025 W HA -0.057 4.603 4.660 0.000 0.000 0.303 1025 W C 2.177 178.228 176.519 -0.780 0.000 1.208 1025 W CA 1.562 58.605 57.345 -0.504 0.000 1.274 1025 W CB -0.793 28.427 29.460 -0.400 0.000 1.138 1025 W HN 0.257 nan 8.180 nan 0.000 0.515 1026 G N -0.804 107.199 108.800 -1.329 0.000 2.920 1026 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.208 1026 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.208 1026 G C 1.409 175.738 174.900 -0.952 0.000 1.159 1026 G CA 0.798 44.709 45.100 -1.982 0.000 0.784 1026 G HN 0.291 nan 8.290 nan 0.000 0.535 1027 S N -0.855 114.487 115.700 -0.596 0.000 2.496 1027 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 1027 S C 0.609 175.051 174.600 -0.263 0.000 0.996 1027 S CA 0.490 58.483 58.200 -0.346 0.000 0.927 1027 S CB 0.341 63.404 63.200 -0.228 0.000 0.774 1027 S HN 0.132 nan 8.310 nan 0.000 0.524 1028 D N 0.760 120.988 120.400 -0.287 0.000 2.400 1028 D HA 0.367 5.007 4.640 -0.000 0.000 0.272 1028 D C 0.511 176.659 176.300 -0.253 0.000 1.220 1028 D CA -0.400 53.476 54.000 -0.206 0.000 0.897 1028 D CB 0.836 41.556 40.800 -0.134 0.000 1.134 1028 D HN 0.098 nan 8.370 nan 0.000 0.507 1029 K N 1.352 121.589 120.400 -0.271 0.000 2.103 1029 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 1029 K C 1.763 178.247 176.600 -0.194 0.000 1.052 1029 K CA 0.659 56.759 56.287 -0.312 0.000 0.945 1029 K CB 0.432 32.717 32.500 -0.359 0.000 0.722 1029 K HN 0.198 nan 8.250 nan 0.000 0.443 1030 K N 0.736 121.068 120.400 -0.113 0.000 2.002 1030 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 1030 K C 2.180 178.738 176.600 -0.069 0.000 1.048 1030 K CA 1.721 57.969 56.287 -0.065 0.000 0.930 1030 K CB -0.320 32.162 32.500 -0.031 0.000 0.714 1030 K HN 0.179 nan 8.250 nan 0.000 0.438 1031 G N 0.672 109.428 108.800 -0.073 0.000 2.404 1031 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 1031 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 1031 G C 1.301 176.166 174.900 -0.058 0.000 1.174 1031 G CA 0.765 45.833 45.100 -0.054 0.000 0.780 1031 G HN 0.301 nan 8.290 nan 0.000 0.537 1032 N N 0.968 119.611 118.700 -0.095 0.000 2.300 1032 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 1032 N C 2.324 177.773 175.510 -0.103 0.000 1.016 1032 N CA 1.083 54.095 53.050 -0.064 0.000 0.876 1032 N CB -0.660 37.760 38.487 -0.112 0.000 0.979 1032 N HN 0.292 nan 8.380 nan 0.000 0.432 1033 G N 0.800 109.492 108.800 -0.180 0.000 2.421 1033 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 1033 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 1033 G C 1.647 176.488 174.900 -0.099 0.000 1.171 1033 G CA 0.756 45.754 45.100 -0.171 0.000 0.775 1033 G HN 0.180 nan 8.290 nan 0.000 0.543 1034 V N 1.549 121.424 119.914 -0.064 0.000 2.358 1034 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 1034 V C 3.320 179.383 176.094 -0.053 0.000 1.047 1034 V CA 1.921 64.200 62.300 -0.036 0.000 1.035 1034 V CB -0.781 31.038 31.823 -0.007 0.000 0.658 1034 V HN 0.478 nan 8.190 nan 0.000 0.452 1035 A N -0.109 122.687 122.820 -0.039 0.000 1.902 1035 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 1035 A C 2.169 179.721 177.584 -0.054 0.000 1.181 1035 A CA 2.117 54.135 52.037 -0.032 0.000 0.623 1035 A CB -0.572 18.426 19.000 -0.002 0.000 0.818 1035 A HN 0.460 nan 8.150 nan 0.000 0.443 1036 L N -0.911 120.290 121.223 -0.036 0.000 2.017 1036 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 1036 L C 2.391 179.137 176.870 -0.207 0.000 1.073 1036 L CA 2.035 56.844 54.840 -0.052 0.000 0.745 1036 L CB -0.432 41.644 42.059 0.028 0.000 0.894 1036 L HN 0.307 nan 8.230 nan 0.000 0.432 1037 M N -1.344 118.084 119.600 -0.288 0.000 2.132 1037 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 1037 M C 2.250 178.064 176.300 -0.810 0.000 1.065 1037 M CA 1.918 56.826 55.300 -0.653 0.000 1.122 1037 M CB -1.583 30.728 32.600 -0.482 0.000 1.365 1037 M HN 0.256 nan 8.290 nan 0.000 0.411 1038 T N 0.700 115.060 114.554 -0.324 0.000 2.759 1038 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 1038 T C 1.784 176.412 174.700 -0.121 0.000 1.042 1038 T CA 1.909 63.938 62.100 -0.118 0.000 1.140 1038 T CB -0.210 68.646 68.868 -0.020 0.000 0.864 1038 T HN 0.424 nan 8.240 nan 0.000 0.455 1039 T N 2.146 116.608 114.554 -0.154 0.000 2.812 1039 T HA 0.016 4.366 4.350 -0.000 0.000 0.264 1039 T C 1.883 176.508 174.700 -0.125 0.000 1.042 1039 T CA 0.728 62.765 62.100 -0.105 0.000 1.140 1039 T CB -0.432 68.383 68.868 -0.089 0.000 0.870 1039 T HN 0.157 nan 8.240 nan 0.000 0.445 1040 L N 0.810 121.888 121.223 -0.242 0.000 2.012 1040 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 1040 L C 1.920 178.743 176.870 -0.079 0.000 1.073 1040 L CA 1.927 56.637 54.840 -0.216 0.000 0.748 1040 L CB -0.864 40.974 42.059 -0.368 0.000 0.891 1040 L HN 0.128 nan 8.230 nan 0.000 0.431 1041 F N 0.069 119.973 119.950 -0.077 0.000 2.146 1041 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 1041 F C 2.590 178.372 175.800 -0.031 0.000 1.096 1041 F CA 0.815 58.775 58.000 -0.068 0.000 1.275 1041 F CB -1.744 37.191 39.000 -0.108 0.000 1.008 1041 F HN 0.209 nan 8.300 nan 0.000 0.480 1042 A N -0.319 122.585 122.820 0.139 0.000 1.930 1042 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 1042 A C 1.707 179.325 177.584 0.055 0.000 1.175 1042 A CA 1.939 54.024 52.037 0.080 0.000 0.627 1042 A CB -0.601 18.426 19.000 0.045 0.000 0.815 1042 A HN 0.253 nan 8.150 nan 0.000 0.443 1043 D N -0.812 119.613 120.400 0.041 0.000 2.360 1043 D HA 0.074 4.714 4.640 -0.000 0.000 0.210 1043 D C -0.469 175.859 176.300 0.046 0.000 1.047 1043 D CA 0.409 54.427 54.000 0.030 0.000 0.854 1043 D CB -0.029 40.776 40.800 0.007 0.000 0.936 1043 D HN 0.512 nan 8.370 nan 0.000 0.514 1044 N N 0.235 118.979 118.700 0.073 0.000 2.703 1044 N HA 0.128 4.867 4.740 -0.000 0.000 0.283 1044 N C 0.529 176.117 175.510 0.131 0.000 1.851 1044 N CA -0.098 53.010 53.050 0.097 0.000 0.826 1044 N CB 1.038 39.589 38.487 0.106 0.000 1.239 1044 N HN -0.132 nan 8.380 nan 0.000 0.495 1045 Q N 0.615 120.473 119.800 0.097 0.000 2.291 1045 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 1045 Q C 1.521 177.565 176.000 0.074 0.000 0.970 1045 Q CA 0.920 56.775 55.803 0.086 0.000 0.876 1045 Q CB 0.132 28.899 28.738 0.049 0.000 0.935 1045 Q HN 0.569 nan 8.270 nan 0.000 0.455 1046 E N 0.560 120.805 120.200 0.074 0.000 2.472 1046 E HA -0.131 4.219 4.350 -0.000 0.000 0.200 1046 E C 1.296 177.940 176.600 0.073 0.000 1.046 1046 E CA 1.500 57.929 56.400 0.049 0.000 0.871 1046 E CB -0.135 29.596 29.700 0.050 0.000 0.806 1046 E HN 0.349 nan 8.360 nan 0.000 0.533 1047 T N -2.013 112.655 114.554 0.191 0.000 3.065 1047 T HA 0.215 4.564 4.350 -0.000 0.000 0.252 1047 T C 2.006 176.951 174.700 0.409 0.000 1.099 1047 T CA -0.123 62.203 62.100 0.375 0.000 1.063 1047 T CB -0.365 68.822 68.868 0.531 0.000 0.948 1047 T HN 0.099 nan 8.240 nan 0.000 0.506 1048 I N 1.902 122.595 120.570 0.205 0.000 2.286 1048 I HA 0.000 4.170 4.170 -0.000 0.000 0.248 1048 I C 2.932 179.104 176.117 0.091 0.000 1.115 1048 I CA 1.219 62.571 61.300 0.087 0.000 1.392 1048 I CB -0.688 37.245 38.000 -0.112 0.000 1.065 1048 I HN 0.440 nan 8.210 nan 0.000 0.418 1049 G N 0.256 109.035 108.800 -0.034 0.000 2.475 1049 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 1049 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 1049 G C 1.378 176.230 174.900 -0.080 0.000 1.125 1049 G CA 0.682 45.716 45.100 -0.110 0.000 0.755 1049 G HN 0.308 nan 8.290 nan 0.000 0.565 1050 Y N -0.414 119.895 120.300 0.015 0.000 2.403 1050 Y HA 0.085 4.635 4.550 -0.000 0.000 0.291 1050 Y C 1.560 177.277 175.900 -0.306 0.000 1.143 1050 Y CA 0.214 58.214 58.100 -0.167 0.000 1.257 1050 Y CB -0.311 37.978 38.460 -0.285 0.000 0.984 1050 Y HN 0.221 nan 8.280 nan 0.000 0.550 1051 F N -0.201 119.797 119.950 0.081 0.000 2.660 1051 F HA 0.200 4.727 4.527 -0.000 0.000 0.297 1051 F C 1.867 177.622 175.800 -0.075 0.000 1.132 1051 F CA -0.361 57.627 58.000 -0.021 0.000 1.372 1051 F CB -0.188 38.755 39.000 -0.095 0.000 1.003 1051 F HN -0.114 nan 8.300 nan 0.000 0.524 1052 K N 1.321 121.753 120.400 0.052 0.000 2.160 1052 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 1052 K C 2.327 178.934 176.600 0.012 0.000 1.047 1052 K CA 1.367 57.660 56.287 0.011 0.000 0.930 1052 K CB -0.097 32.399 32.500 -0.006 0.000 0.720 1052 K HN 0.286 nan 8.250 nan 0.000 0.450 1053 R N 0.756 121.268 120.500 0.019 0.000 2.127 1053 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 1053 R C 2.009 178.326 176.300 0.028 0.000 1.134 1053 R CA 1.182 57.294 56.100 0.020 0.000 0.975 1053 R CB -0.147 30.166 30.300 0.021 0.000 0.865 1053 R HN 0.275 nan 8.270 nan 0.000 0.447 1054 L N -0.138 121.108 121.223 0.038 0.000 2.554 1054 L HA 0.146 4.486 4.340 -0.000 0.000 0.226 1054 L C 1.420 178.294 176.870 0.008 0.000 1.137 1054 L CA 0.409 55.270 54.840 0.035 0.000 0.863 1054 L CB -0.451 41.634 42.059 0.044 0.000 0.985 1054 L HN 0.550 nan 8.230 nan 0.000 0.451 1055 G N 0.884 109.679 108.800 -0.007 0.000 2.509 1055 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.259 1055 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.259 1055 G C -0.246 174.623 174.900 -0.050 0.000 1.169 1055 G CA 0.090 45.177 45.100 -0.021 0.000 0.953 1055 G HN 0.300 nan 8.290 nan 0.000 0.563 1056 D N 1.481 121.855 120.400 -0.044 0.000 2.435 1056 D HA 0.358 4.998 4.640 -0.000 0.000 0.230 1056 D C 1.936 178.192 176.300 -0.074 0.000 1.215 1056 D CA 0.520 54.484 54.000 -0.060 0.000 0.947 1056 D CB 0.567 41.346 40.800 -0.035 0.000 1.048 1056 D HN 1.107 nan 8.370 nan 0.000 0.512 1057 V N 1.843 121.665 119.914 -0.155 0.000 3.141 1057 V HA -0.100 4.020 4.120 -0.000 0.000 0.265 1057 V C 1.933 177.993 176.094 -0.057 0.000 1.126 1057 V CA 1.310 63.508 62.300 -0.171 0.000 1.141 1057 V CB -0.854 30.607 31.823 -0.604 0.000 0.743 1057 V HN 0.484 nan 8.190 nan 0.000 0.492 1058 S N 0.154 115.818 115.700 -0.060 0.000 2.507 1058 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 1058 S C 1.822 176.431 174.600 0.014 0.000 0.988 1058 S CA 1.363 59.561 58.200 -0.004 0.000 0.944 1058 S CB -0.605 62.584 63.200 -0.017 0.000 0.762 1058 S HN 0.750 nan 8.310 nan 0.000 0.526 1059 Q N 0.918 120.723 119.800 0.008 0.000 2.369 1059 Q HA 0.222 4.562 4.340 -0.000 0.000 0.206 1059 Q C 1.743 177.761 176.000 0.030 0.000 0.963 1059 Q CA 0.312 56.124 55.803 0.015 0.000 0.894 1059 Q CB -0.514 28.229 28.738 0.008 0.000 0.965 1059 Q HN 0.750 nan 8.270 nan 0.000 0.475 1060 G N 1.497 110.327 108.800 0.051 0.000 2.591 1060 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.298 1060 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.298 1060 G C 0.622 175.551 174.900 0.049 0.000 1.195 1060 G CA 0.599 45.736 45.100 0.061 0.000 0.989 1060 G HN 0.345 nan 8.290 nan 0.000 0.551 1061 M N 1.595 121.215 119.600 0.033 0.000 2.279 1061 M HA 0.276 4.756 4.480 -0.000 0.000 0.264 1061 M C 2.609 178.924 176.300 0.026 0.000 1.062 1061 M CA 2.708 58.024 55.300 0.026 0.000 1.099 1061 M CB -0.616 31.992 32.600 0.015 0.000 1.394 1061 M HN 1.249 nan 8.290 nan 0.000 0.426 1062 A N -0.307 122.526 122.820 0.023 0.000 2.167 1062 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 1062 A C 1.112 178.709 177.584 0.022 0.000 1.151 1062 A CA 0.473 52.522 52.037 0.019 0.000 0.735 1062 A CB -0.821 18.187 19.000 0.014 0.000 0.802 1062 A HN 0.560 nan 8.150 nan 0.000 0.467 1063 N N 0.882 119.600 118.700 0.030 0.000 2.415 1063 N HA 0.062 4.802 4.740 -0.000 0.000 0.246 1063 N C -0.402 175.133 175.510 0.043 0.000 1.078 1063 N CA -0.170 52.900 53.050 0.033 0.000 0.942 1063 N CB 0.632 39.141 38.487 0.035 0.000 1.140 1063 N HN 0.119 nan 8.380 nan 0.000 0.501 1064 D N 3.294 123.716 120.400 0.037 0.000 2.117 1064 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 1064 D C 1.215 177.550 176.300 0.058 0.000 0.987 1064 D CA 1.421 55.446 54.000 0.041 0.000 0.829 1064 D CB 0.391 41.210 40.800 0.032 0.000 0.961 1064 D HN 0.599 nan 8.370 nan 0.000 0.460 1065 K N -0.024 120.412 120.400 0.061 0.000 2.097 1065 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 1065 K C 2.038 178.713 176.600 0.124 0.000 1.050 1065 K CA 0.323 56.660 56.287 0.082 0.000 0.938 1065 K CB -0.155 32.385 32.500 0.066 0.000 0.718 1065 K HN 0.036 nan 8.250 nan 0.000 0.442 1066 L N 1.538 122.829 121.223 0.113 0.000 2.083 1066 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 1066 L C 2.285 179.256 176.870 0.168 0.000 1.083 1066 L CA 1.585 56.521 54.840 0.160 0.000 0.752 1066 L CB -0.358 41.782 42.059 0.135 0.000 0.899 1066 L HN 0.017 nan 8.230 nan 0.000 0.433 1067 R N -0.846 119.719 120.500 0.107 0.000 2.073 1067 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 1067 R C 2.184 178.534 176.300 0.084 0.000 1.134 1067 R CA 1.384 57.531 56.100 0.079 0.000 0.952 1067 R CB -0.751 29.580 30.300 0.051 0.000 0.850 1067 R HN 0.549 nan 8.270 nan 0.000 0.433 1068 G N -0.784 108.074 108.800 0.097 0.000 2.418 1068 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.217 1068 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.217 1068 G C 1.215 176.183 174.900 0.113 0.000 1.158 1068 G CA 1.284 46.438 45.100 0.090 0.000 0.771 1068 G HN 0.520 nan 8.290 nan 0.000 0.545 1069 H N 0.961 120.077 119.070 0.078 0.000 2.319 1069 H HA -0.041 4.514 4.556 -0.000 0.000 0.299 1069 H C 2.672 178.046 175.328 0.077 0.000 1.092 1069 H CA 2.204 58.311 56.048 0.100 0.000 1.302 1069 H CB -0.112 29.738 29.762 0.148 0.000 1.373 1069 H HN 0.286 nan 8.280 nan 0.000 0.497 1070 S N -0.182 115.517 115.700 -0.002 0.000 2.371 1070 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 1070 S C 2.291 176.821 174.600 -0.117 0.000 1.029 1070 S CA 1.145 59.289 58.200 -0.093 0.000 0.978 1070 S CB -0.175 63.033 63.200 0.013 0.000 0.833 1070 S HN 0.394 nan 8.310 nan 0.000 0.466 1071 I N 1.544 122.095 120.570 -0.033 0.000 2.163 1071 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 1071 I C 2.486 178.658 176.117 0.091 0.000 1.085 1071 I CA 1.217 62.531 61.300 0.023 0.000 1.347 1071 I CB -0.791 37.262 38.000 0.088 0.000 1.044 1071 I HN 0.260 nan 8.210 nan 0.000 0.408 1072 T N 1.191 115.770 114.554 0.042 0.000 2.788 1072 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 1072 T C 1.946 176.619 174.700 -0.045 0.000 1.044 1072 T CA 1.152 63.288 62.100 0.060 0.000 1.139 1072 T CB -0.344 68.533 68.868 0.015 0.000 0.867 1072 T HN 0.308 nan 8.240 nan 0.000 0.454 1073 L N 0.547 121.641 121.223 -0.214 0.000 2.042 1073 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 1073 L C 2.255 178.968 176.870 -0.263 0.000 1.076 1073 L CA 1.444 56.116 54.840 -0.279 0.000 0.749 1073 L CB -0.338 41.518 42.059 -0.338 0.000 0.893 1073 L HN 0.191 nan 8.230 nan 0.000 0.432 1074 M N -1.579 117.886 119.600 -0.225 0.000 2.296 1074 M HA -0.181 4.299 4.480 -0.000 0.000 0.265 1074 M C 2.092 178.247 176.300 -0.242 0.000 1.064 1074 M CA 1.513 56.666 55.300 -0.245 0.000 1.109 1074 M CB -1.031 31.382 32.600 -0.311 0.000 1.396 1074 M HN 0.310 nan 8.290 nan 0.000 0.430 1075 Y N 0.243 120.472 120.300 -0.118 0.000 2.457 1075 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 1075 Y C 2.525 178.290 175.900 -0.224 0.000 1.125 1075 Y CA 1.015 59.058 58.100 -0.094 0.000 1.254 1075 Y CB -0.681 37.750 38.460 -0.048 0.000 1.012 1075 Y HN 0.251 nan 8.280 nan 0.000 0.555 1076 A N 0.170 122.815 122.820 -0.291 0.000 1.902 1076 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 1076 A C 2.170 179.152 177.584 -1.002 0.000 1.181 1076 A CA 1.463 53.026 52.037 -0.791 0.000 0.623 1076 A CB -0.972 17.246 19.000 -1.304 0.000 0.818 1076 A HN 0.454 nan 8.150 nan 0.000 0.443 1077 L N -1.077 119.728 121.223 -0.697 0.000 2.046 1077 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 1077 L C 2.854 179.288 176.870 -0.726 0.000 1.077 1077 L CA 1.720 56.175 54.840 -0.641 0.000 0.747 1077 L CB -0.592 41.104 42.059 -0.606 0.000 0.896 1077 L HN 0.487 nan 8.230 nan 0.000 0.432 1078 Q N 0.893 120.379 119.800 -0.525 0.000 2.061 1078 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 1078 Q C 1.989 177.888 176.000 -0.170 0.000 0.984 1078 Q CA 2.125 57.773 55.803 -0.257 0.000 0.846 1078 Q CB -0.330 28.448 28.738 0.067 0.000 0.902 1078 Q HN 0.357 nan 8.270 nan 0.000 0.421 1079 N N -0.605 118.009 118.700 -0.145 0.000 2.043 1079 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 1079 N C 1.407 176.940 175.510 0.039 0.000 1.037 1079 N CA 1.675 54.705 53.050 -0.033 0.000 0.851 1079 N CB -0.437 38.048 38.487 -0.005 0.000 1.027 1079 N HN 0.262 nan 8.380 nan 0.000 0.422 1080 F N 1.310 121.214 119.950 -0.078 0.000 2.095 1080 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 1080 F C 2.386 178.083 175.800 -0.173 0.000 1.104 1080 F CA 0.382 58.317 58.000 -0.108 0.000 1.232 1080 F CB -0.957 37.965 39.000 -0.130 0.000 0.987 1080 F HN 0.055 nan 8.300 nan 0.000 0.475 1081 I N 0.241 120.752 120.570 -0.099 0.000 2.208 1081 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 1081 I C 1.804 177.884 176.117 -0.062 0.000 1.097 1081 I CA 1.541 62.733 61.300 -0.181 0.000 1.363 1081 I CB -1.216 36.543 38.000 -0.403 0.000 1.051 1081 I HN 0.105 nan 8.210 nan 0.000 0.413 1082 D N 0.293 120.680 120.400 -0.022 0.000 2.348 1082 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 1082 D C 1.847 178.166 176.300 0.031 0.000 0.970 1082 D CA 0.620 54.633 54.000 0.023 0.000 0.889 1082 D CB 0.006 40.833 40.800 0.045 0.000 0.912 1082 D HN 0.351 nan 8.370 nan 0.000 0.524 1083 Q N -0.183 119.640 119.800 0.040 0.000 2.319 1083 Q HA 0.181 4.521 4.340 -0.000 0.000 0.202 1083 Q C 2.113 178.115 176.000 0.004 0.000 0.896 1083 Q CA -0.113 55.712 55.803 0.037 0.000 0.942 1083 Q CB 0.300 29.080 28.738 0.070 0.000 1.083 1083 Q HN 0.367 nan 8.270 nan 0.000 0.510 1084 L N 0.498 121.712 121.223 -0.016 0.000 2.191 1084 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 1084 L C 1.324 178.179 176.870 -0.025 0.000 1.103 1084 L CA 0.879 55.694 54.840 -0.041 0.000 0.769 1084 L CB -0.157 41.865 42.059 -0.061 0.000 0.908 1084 L HN 0.075 nan 8.230 nan 0.000 0.438 1085 D N -0.156 120.239 120.400 -0.008 0.000 2.264 1085 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 1085 D C 0.813 177.113 176.300 0.001 0.000 0.966 1085 D CA 0.973 54.972 54.000 -0.001 0.000 0.864 1085 D CB -0.042 40.763 40.800 0.009 0.000 0.933 1085 D HN 0.164 nan 8.370 nan 0.000 0.499 1086 N N -0.522 118.179 118.700 0.002 0.000 2.609 1086 N HA 0.118 4.858 4.740 -0.000 0.000 0.268 1086 N C -2.321 173.193 175.510 0.007 0.000 1.106 1086 N CA -1.563 51.493 53.050 0.010 0.000 0.823 1086 N CB 2.058 40.555 38.487 0.017 0.000 1.263 1086 N HN -0.286 nan 8.380 nan 0.000 0.533 1087 P HA -0.082 nan 4.420 nan 0.000 0.216 1087 P C 0.658 177.971 177.300 0.021 0.000 1.150 1087 P CA 1.068 64.171 63.100 0.005 0.000 0.837 1087 P CB 0.518 32.242 31.700 0.040 0.000 0.786 1088 D N -0.630 119.811 120.400 0.068 0.000 2.117 1088 D HA -0.147 4.492 4.640 -0.000 0.000 0.197 1088 D C 1.431 177.756 176.300 0.041 0.000 0.987 1088 D CA 1.173 55.233 54.000 0.101 0.000 0.829 1088 D CB -0.564 40.294 40.800 0.096 0.000 0.961 1088 D HN 0.194 nan 8.370 nan 0.000 0.460 1089 D N 0.222 120.637 120.400 0.026 0.000 2.149 1089 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 1089 D C 2.204 178.513 176.300 0.015 0.000 0.972 1089 D CA 0.095 54.109 54.000 0.022 0.000 0.835 1089 D CB -0.279 40.539 40.800 0.029 0.000 0.966 1089 D HN 0.117 nan 8.370 nan 0.000 0.476 1090 L N 0.842 122.060 121.223 -0.008 0.000 2.012 1090 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 1090 L C 2.182 178.996 176.870 -0.094 0.000 1.073 1090 L CA 1.382 56.201 54.840 -0.035 0.000 0.748 1090 L CB -0.478 41.528 42.059 -0.088 0.000 0.891 1090 L HN -0.138 nan 8.230 nan 0.000 0.431 1091 V N -0.292 119.530 119.914 -0.153 0.000 2.343 1091 V HA -0.344 3.775 4.120 -0.000 0.000 0.247 1091 V C 2.854 178.864 176.094 -0.141 0.000 1.051 1091 V CA 1.708 63.854 62.300 -0.257 0.000 1.036 1091 V CB -0.956 30.554 31.823 -0.522 0.000 0.654 1091 V HN 0.874 nan 8.190 nan 0.000 0.451 1092 C N 0.393 119.656 119.300 -0.061 0.000 2.450 1092 C HA -0.013 4.447 4.460 -0.000 0.000 0.279 1092 C C 2.616 177.596 174.990 -0.017 0.000 1.335 1092 C CA 0.672 59.672 59.018 -0.030 0.000 1.749 1092 C CB -1.441 26.297 27.740 -0.004 0.000 1.963 1092 C HN 0.487 nan 8.230 nan 0.000 0.501 1093 V N 0.207 120.144 119.914 0.038 0.000 2.488 1093 V HA 0.005 4.125 4.120 -0.000 0.000 0.246 1093 V C 2.430 178.676 176.094 0.254 0.000 1.046 1093 V CA 1.837 64.204 62.300 0.112 0.000 1.053 1093 V CB -1.383 30.593 31.823 0.256 0.000 0.679 1093 V HN 0.389 nan 8.190 nan 0.000 0.458 1094 V N 0.681 120.702 119.914 0.177 0.000 2.332 1094 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 1094 V C 2.991 179.117 176.094 0.053 0.000 1.055 1094 V CA 2.458 64.808 62.300 0.082 0.000 1.038 1094 V CB -0.769 30.910 31.823 -0.240 0.000 0.651 1094 V HN 0.578 nan 8.190 nan 0.000 0.450 1095 E N -0.140 120.043 120.200 -0.029 0.000 2.110 1095 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 1095 E C 2.266 178.850 176.600 -0.027 0.000 0.988 1095 E CA 0.860 57.235 56.400 -0.041 0.000 0.804 1095 E CB -0.283 29.383 29.700 -0.057 0.000 0.745 1095 E HN 0.445 nan 8.360 nan 0.000 0.458 1096 K N 0.570 120.927 120.400 -0.071 0.000 2.009 1096 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 1096 K C 2.024 178.542 176.600 -0.137 0.000 1.049 1096 K CA 1.140 57.322 56.287 -0.175 0.000 0.929 1096 K CB -0.320 31.973 32.500 -0.345 0.000 0.714 1096 K HN 0.049 nan 8.250 nan 0.000 0.440 1097 F N 0.939 120.966 119.950 0.129 0.000 2.325 1097 F HA -0.014 4.513 4.527 0.000 0.000 0.299 1097 F C 2.461 178.390 175.800 0.215 0.000 1.090 1097 F CA 0.862 58.985 58.000 0.206 0.000 1.392 1097 F CB -0.762 38.423 39.000 0.308 0.000 1.053 1097 F HN 0.117 nan 8.300 nan 0.000 0.521 1098 A N -0.030 122.920 122.820 0.216 0.000 1.902 1098 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 1098 A C 2.412 180.054 177.584 0.097 0.000 1.181 1098 A CA 1.889 53.970 52.037 0.074 0.000 0.623 1098 A CB -1.229 17.745 19.000 -0.044 0.000 0.818 1098 A HN 0.159 nan 8.150 nan 0.000 0.443 1099 V N 0.822 120.773 119.914 0.060 0.000 2.332 1099 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 1099 V C 2.174 178.294 176.094 0.044 0.000 1.055 1099 V CA 2.405 64.724 62.300 0.032 0.000 1.038 1099 V CB -1.223 30.599 31.823 -0.001 0.000 0.651 1099 V HN 0.677 nan 8.190 nan 0.000 0.450 1100 N N -0.859 117.886 118.700 0.074 0.000 2.149 1100 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 1100 N C 1.754 177.212 175.510 -0.087 0.000 1.019 1100 N CA 1.558 54.615 53.050 0.012 0.000 0.857 1100 N CB -0.202 38.323 38.487 0.063 0.000 0.997 1100 N HN 0.623 nan 8.380 nan 0.000 0.426 1101 H N -0.113 118.997 119.070 0.067 0.000 2.448 1101 H HA 0.165 4.721 4.556 -0.000 0.000 0.292 1101 H C 1.843 177.159 175.328 -0.020 0.000 1.035 1101 H CA 0.567 56.636 56.048 0.035 0.000 1.349 1101 H CB 0.148 29.957 29.762 0.079 0.000 1.425 1101 H HN 0.143 nan 8.280 nan 0.000 0.539 1102 I N 0.481 121.100 120.570 0.080 0.000 2.286 1102 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 1102 I C 2.406 178.525 176.117 0.003 0.000 1.115 1102 I CA 1.732 63.048 61.300 0.027 0.000 1.392 1102 I CB -0.363 37.647 38.000 0.017 0.000 1.065 1102 I HN 0.433 nan 8.210 nan 0.000 0.418 1103 T N -1.449 113.102 114.554 -0.007 0.000 2.881 1103 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 1103 T C 1.802 176.485 174.700 -0.029 0.000 1.068 1103 T CA 0.969 63.059 62.100 -0.016 0.000 1.131 1103 T CB -0.224 68.631 68.868 -0.021 0.000 0.871 1103 T HN 0.104 nan 8.240 nan 0.000 0.479 1104 R N 0.770 121.234 120.500 -0.060 0.000 2.334 1104 R HA 0.319 4.659 4.340 -0.000 0.000 0.220 1104 R C 0.432 176.667 176.300 -0.108 0.000 0.917 1104 R CA -0.196 55.848 56.100 -0.093 0.000 1.073 1104 R CB -0.188 30.000 30.300 -0.187 0.000 1.056 1104 R HN 0.248 nan 8.270 nan 0.000 0.506 1105 K N 0.158 120.524 120.400 -0.056 0.000 3.192 1105 K HA -0.152 4.168 4.320 -0.000 0.000 0.278 1105 K C -0.625 175.910 176.600 -0.108 0.000 1.164 1105 K CA 0.546 56.817 56.287 -0.025 0.000 0.816 1105 K CB -1.558 30.982 32.500 0.067 0.000 1.256 1105 K HN 0.122 nan 8.250 nan 0.000 0.497 1106 I N 1.720 122.207 120.570 -0.138 0.000 2.312 1106 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 1106 I C 1.510 177.635 176.117 0.013 0.000 1.031 1106 I CA -0.274 60.955 61.300 -0.118 0.000 1.293 1106 I CB 0.919 38.912 38.000 -0.012 0.000 1.403 1106 I HN 0.170 nan 8.210 nan 0.000 0.484 1107 S N 4.994 120.715 115.700 0.035 0.000 2.645 1107 S HA 0.500 4.970 4.470 -0.000 0.000 0.266 1107 S C 1.347 175.995 174.600 0.080 0.000 1.258 1107 S CA -0.056 58.176 58.200 0.053 0.000 0.990 1107 S CB 1.498 64.736 63.200 0.062 0.000 0.967 1107 S HN 0.682 nan 8.310 nan 0.000 0.556 1108 A N 1.369 124.220 122.820 0.052 0.000 1.908 1108 A HA 0.071 4.390 4.320 -0.000 0.000 0.218 1108 A C 2.403 180.058 177.584 0.118 0.000 1.181 1108 A CA 2.072 54.148 52.037 0.064 0.000 0.627 1108 A CB -1.758 17.256 19.000 0.025 0.000 0.818 1108 A HN 1.367 nan 8.150 nan 0.000 0.445 1109 A N -0.657 122.220 122.820 0.094 0.000 1.898 1109 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 1109 A C 1.987 179.642 177.584 0.118 0.000 1.181 1109 A CA 1.563 53.657 52.037 0.096 0.000 0.620 1109 A CB -0.442 18.604 19.000 0.077 0.000 0.819 1109 A HN 0.612 nan 8.150 nan 0.000 0.442 1110 E N -1.568 118.711 120.200 0.131 0.000 2.107 1110 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 1110 E C 1.720 178.410 176.600 0.150 0.000 0.982 1110 E CA 0.751 57.237 56.400 0.142 0.000 0.809 1110 E CB -0.214 29.575 29.700 0.148 0.000 0.756 1110 E HN 0.677 nan 8.360 nan 0.000 0.459 1111 F N 1.329 121.293 119.950 0.024 0.000 2.161 1111 F HA -0.116 4.410 4.527 -0.000 0.000 0.300 1111 F C 2.178 177.995 175.800 0.027 0.000 1.089 1111 F CA 1.696 59.699 58.000 0.005 0.000 1.282 1111 F CB -0.313 38.656 39.000 -0.052 0.000 1.010 1111 F HN -0.031 nan 8.300 nan 0.000 0.485 1112 G N -0.273 108.636 108.800 0.181 0.000 2.535 1112 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 1112 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 1112 G C 1.606 176.525 174.900 0.032 0.000 1.122 1112 G CA 0.415 45.579 45.100 0.107 0.000 0.769 1112 G HN 0.332 nan 8.290 nan 0.000 0.549 1113 K N -0.490 119.922 120.400 0.021 0.000 2.442 1113 K HA 0.009 4.329 4.320 -0.000 0.000 0.198 1113 K C 1.945 178.525 176.600 -0.034 0.000 1.044 1113 K CA 0.214 56.509 56.287 0.014 0.000 0.948 1113 K CB -0.059 32.473 32.500 0.053 0.000 0.762 1113 K HN 0.312 nan 8.250 nan 0.000 0.472 1114 I N 1.770 122.275 120.570 -0.109 0.000 2.830 1114 I HA -0.187 3.983 4.170 -0.000 0.000 0.263 1114 I C 1.032 177.111 176.117 -0.064 0.000 1.230 1114 I CA 1.184 62.405 61.300 -0.133 0.000 1.480 1114 I CB -0.246 37.589 38.000 -0.275 0.000 1.095 1114 I HN 0.148 nan 8.210 nan 0.000 0.455 1115 N N -0.128 118.558 118.700 -0.024 0.000 2.188 1115 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 1115 N C 1.961 177.463 175.510 -0.014 0.000 1.018 1115 N CA 1.052 54.106 53.050 0.007 0.000 0.858 1115 N CB -0.408 38.102 38.487 0.038 0.000 0.989 1115 N HN 0.470 nan 8.380 nan 0.000 0.426 1116 G N 1.838 110.629 108.800 -0.016 0.000 2.480 1116 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 1116 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 1116 G C -0.785 174.087 174.900 -0.048 0.000 1.200 1116 G CA 0.681 45.767 45.100 -0.023 0.000 0.782 1116 G HN 0.267 nan 8.290 nan 0.000 0.554 1117 P HA -0.084 nan 4.420 nan 0.000 0.216 1117 P C 1.935 179.168 177.300 -0.111 0.000 1.153 1117 P CA 0.863 63.916 63.100 -0.078 0.000 0.858 1117 P CB -0.080 31.569 31.700 -0.085 0.000 0.789 1118 I N -0.518 119.979 120.570 -0.121 0.000 2.179 1118 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 1118 I C 2.512 178.447 176.117 -0.304 0.000 1.088 1118 I CA 1.543 62.686 61.300 -0.261 0.000 1.357 1118 I CB -0.510 37.367 38.000 -0.206 0.000 1.051 1118 I HN -0.047 nan 8.210 nan 0.000 0.409 1119 K N 1.461 121.768 120.400 -0.155 0.000 2.063 1119 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 1119 K C 2.230 178.756 176.600 -0.124 0.000 1.048 1119 K CA 1.743 57.965 56.287 -0.109 0.000 0.928 1119 K CB -0.053 32.423 32.500 -0.040 0.000 0.713 1119 K HN 0.129 nan 8.250 nan 0.000 0.442 1120 K N 0.482 120.814 120.400 -0.113 0.000 2.002 1120 K HA -0.130 4.189 4.320 -0.000 0.000 0.209 1120 K C 2.051 178.573 176.600 -0.131 0.000 1.048 1120 K CA 1.725 57.955 56.287 -0.096 0.000 0.930 1120 K CB -0.065 32.391 32.500 -0.072 0.000 0.714 1120 K HN 0.205 nan 8.250 nan 0.000 0.438 1121 V N -0.710 119.092 119.914 -0.186 0.000 2.548 1121 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 1121 V C 2.105 178.009 176.094 -0.317 0.000 1.055 1121 V CA 1.276 63.452 62.300 -0.207 0.000 1.065 1121 V CB -0.643 31.083 31.823 -0.162 0.000 0.681 1121 V HN 0.223 nan 8.190 nan 0.000 0.462 1122 L N 0.747 121.693 121.223 -0.461 0.000 2.056 1122 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 1122 L C 3.068 179.870 176.870 -0.114 0.000 1.078 1122 L CA 1.649 56.252 54.840 -0.395 0.000 0.749 1122 L CB -0.884 40.917 42.059 -0.429 0.000 0.901 1122 L HN 0.431 nan 8.230 nan 0.000 0.433 1123 A N 0.172 122.936 122.820 -0.093 0.000 1.940 1123 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 1123 A C 2.486 180.042 177.584 -0.045 0.000 1.176 1123 A CA 1.966 53.978 52.037 -0.040 0.000 0.631 1123 A CB -0.687 18.291 19.000 -0.037 0.000 0.814 1123 A HN 0.537 nan 8.150 nan 0.000 0.446 1124 S N -0.452 115.211 115.700 -0.061 0.000 2.474 1124 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 1124 S C 1.356 175.937 174.600 -0.032 0.000 0.997 1124 S CA 1.350 59.522 58.200 -0.047 0.000 0.949 1124 S CB -0.257 62.913 63.200 -0.050 0.000 0.766 1124 S HN 0.621 nan 8.310 nan 0.000 0.517 1125 K N 0.840 121.233 120.400 -0.012 0.000 2.372 1125 K HA 0.254 4.574 4.320 -0.000 0.000 0.200 1125 K C 0.085 176.704 176.600 0.030 0.000 1.022 1125 K CA -0.032 56.287 56.287 0.053 0.000 1.125 1125 K CB 0.086 32.652 32.500 0.109 0.000 0.855 1125 K HN 0.227 nan 8.250 nan 0.000 0.524 1126 N N 0.565 119.223 118.700 -0.070 0.000 2.815 1126 N HA -0.159 4.580 4.740 -0.000 0.000 0.249 1126 N C -1.607 173.603 175.510 -0.501 0.000 1.114 1126 N CA 0.580 53.491 53.050 -0.230 0.000 0.717 1126 N CB -1.419 36.902 38.487 -0.276 0.000 1.074 1126 N HN 0.100 nan 8.380 nan 0.000 0.555 1127 F N 0.251 120.106 119.950 -0.157 0.000 2.347 1127 F HA 0.590 5.118 4.527 0.000 0.000 0.366 1127 F C 1.500 177.317 175.800 0.029 0.000 1.107 1127 F CA 0.016 57.901 58.000 -0.190 0.000 1.058 1127 F CB 1.349 40.097 39.000 -0.420 0.000 1.236 1127 F HN 0.030 nan 8.300 nan 0.000 0.456 1128 G N 1.516 110.488 108.800 0.287 0.000 2.630 1128 G HA2 0.080 4.040 3.960 -0.000 0.000 0.223 1128 G HA3 0.080 4.040 3.960 -0.000 0.000 0.223 1128 G C 0.375 175.402 174.900 0.210 0.000 1.434 1128 G CA -0.299 44.910 45.100 0.183 0.000 1.057 1128 G HN 0.452 nan 8.290 nan 0.000 0.570 1129 D N -0.779 119.687 120.400 0.111 0.000 2.182 1129 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 1129 D C 2.153 178.490 176.300 0.062 0.000 0.986 1129 D CA 0.964 55.008 54.000 0.074 0.000 0.847 1129 D CB 0.074 40.896 40.800 0.037 0.000 0.942 1129 D HN 0.469 nan 8.370 nan 0.000 0.467 1130 K N -0.429 119.984 120.400 0.022 0.000 2.057 1130 K HA -0.194 4.125 4.320 -0.000 0.000 0.207 1130 K C 1.714 178.221 176.600 -0.156 0.000 1.049 1130 K CA 1.141 57.353 56.287 -0.125 0.000 0.931 1130 K CB -0.165 32.175 32.500 -0.267 0.000 0.714 1130 K HN 0.194 nan 8.250 nan 0.000 0.440 1131 Y N 0.303 120.692 120.300 0.149 0.000 2.220 1131 Y HA -0.012 4.537 4.550 -0.000 0.000 0.291 1131 Y C 2.458 178.519 175.900 0.269 0.000 1.129 1131 Y CA 0.985 59.224 58.100 0.232 0.000 1.161 1131 Y CB -0.486 38.160 38.460 0.311 0.000 0.997 1131 Y HN 0.181 nan 8.280 nan 0.000 0.522 1132 A N 0.417 123.414 122.820 0.295 0.000 1.908 1132 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 1132 A C 2.209 179.903 177.584 0.183 0.000 1.181 1132 A CA 2.059 54.214 52.037 0.197 0.000 0.627 1132 A CB -0.961 18.095 19.000 0.093 0.000 0.818 1132 A HN 0.600 nan 8.150 nan 0.000 0.445 1133 N N 0.055 118.822 118.700 0.113 0.000 2.188 1133 N HA -0.118 4.621 4.740 -0.000 0.000 0.184 1133 N C 1.966 177.508 175.510 0.053 0.000 1.018 1133 N CA 1.262 54.350 53.050 0.064 0.000 0.858 1133 N CB -0.201 38.296 38.487 0.017 0.000 0.989 1133 N HN 0.388 nan 8.380 nan 0.000 0.426 1134 A N 0.484 123.325 122.820 0.036 0.000 1.883 1134 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 1134 A C 1.888 179.430 177.584 -0.070 0.000 1.186 1134 A CA 1.220 53.225 52.037 -0.053 0.000 0.624 1134 A CB -1.311 17.624 19.000 -0.108 0.000 0.822 1134 A HN 0.540 nan 8.150 nan 0.000 0.444 1135 W N -0.370 120.965 121.300 0.057 0.000 2.374 1135 W HA 0.006 4.666 4.660 -0.001 0.000 0.288 1135 W C 2.714 179.265 176.519 0.054 0.000 1.218 1135 W CA 1.281 58.670 57.345 0.074 0.000 1.245 1135 W CB -0.125 29.386 29.460 0.085 0.000 1.126 1135 W HN 0.406 nan 8.180 nan 0.000 0.545 1136 A N 0.423 123.378 122.820 0.225 0.000 1.933 1136 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 1136 A C 1.885 179.516 177.584 0.078 0.000 1.175 1136 A CA 1.726 53.846 52.037 0.139 0.000 0.628 1136 A CB -0.559 18.500 19.000 0.097 0.000 0.814 1136 A HN 0.309 nan 8.150 nan 0.000 0.444 1137 K N -1.018 119.400 120.400 0.029 0.000 2.097 1137 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 1137 K C 1.864 178.435 176.600 -0.050 0.000 1.050 1137 K CA 1.197 57.471 56.287 -0.022 0.000 0.938 1137 K CB -0.279 32.189 32.500 -0.053 0.000 0.718 1137 K HN 0.397 nan 8.250 nan 0.000 0.442 1138 L N 0.903 122.090 121.223 -0.060 0.000 2.072 1138 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 1138 L C 1.978 178.834 176.870 -0.024 0.000 1.079 1138 L CA 1.366 56.145 54.840 -0.101 0.000 0.752 1138 L CB -0.289 41.673 42.059 -0.161 0.000 0.906 1138 L HN -0.132 nan 8.230 nan 0.000 0.436 1139 V N 0.337 120.325 119.914 0.124 0.000 2.380 1139 V HA -0.339 3.780 4.120 -0.000 0.000 0.251 1139 V C 2.784 178.943 176.094 0.108 0.000 1.063 1139 V CA 1.679 64.108 62.300 0.215 0.000 1.055 1139 V CB -1.406 30.574 31.823 0.261 0.000 0.657 1139 V HN 0.616 nan 8.190 nan 0.000 0.455 1140 A N -0.410 122.435 122.820 0.042 0.000 2.019 1140 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 1140 A C 2.334 179.876 177.584 -0.071 0.000 1.164 1140 A CA 1.783 53.819 52.037 -0.002 0.000 0.644 1140 A CB -0.485 18.512 19.000 -0.005 0.000 0.805 1140 A HN 0.386 nan 8.150 nan 0.000 0.449 1141 V N -0.415 119.426 119.914 -0.121 0.000 2.358 1141 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 1141 V C 2.532 178.487 176.094 -0.233 0.000 1.047 1141 V CA 1.938 64.123 62.300 -0.192 0.000 1.035 1141 V CB -0.896 30.771 31.823 -0.260 0.000 0.658 1141 V HN 0.375 nan 8.190 nan 0.000 0.452 1142 V N -0.277 119.475 119.914 -0.269 0.000 2.343 1142 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 1142 V C 2.478 178.355 176.094 -0.362 0.000 1.051 1142 V CA 2.021 64.095 62.300 -0.377 0.000 1.036 1142 V CB -0.867 30.610 31.823 -0.578 0.000 0.654 1142 V HN 0.558 nan 8.190 nan 0.000 0.451 1143 Q N 0.033 119.693 119.800 -0.234 0.000 2.135 1143 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 1143 Q C 2.376 178.309 176.000 -0.112 0.000 0.981 1143 Q CA 1.789 57.509 55.803 -0.138 0.000 0.856 1143 Q CB -0.442 28.292 28.738 -0.007 0.000 0.902 1143 Q HN 0.688 nan 8.270 nan 0.000 0.425 1144 A N 0.622 123.377 122.820 -0.109 0.000 2.067 1144 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 1144 A C 2.079 179.608 177.584 -0.093 0.000 1.158 1144 A CA 1.413 53.400 52.037 -0.085 0.000 0.661 1144 A CB -0.355 18.594 19.000 -0.085 0.000 0.801 1144 A HN 0.374 nan 8.150 nan 0.000 0.452 1145 A N -1.120 121.621 122.820 -0.132 0.000 2.238 1145 A HA 0.502 4.822 4.320 -0.000 0.000 0.210 1145 A C 1.005 178.530 177.584 -0.098 0.000 1.179 1145 A CA -0.140 51.827 52.037 -0.116 0.000 0.827 1145 A CB -0.167 18.748 19.000 -0.142 0.000 0.856 1145 A HN 0.419 nan 8.150 nan 0.000 0.488 1146 L N 0.000 121.155 121.223 -0.113 0.000 2.949 1146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1146 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 1146 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 1146 L HN 0.000 nan 8.230 nan 0.000 0.502