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 1f2k_1_A DATA FIRST_RESID 1001 DATA SEQUENCE SWQTYVDTNL VGTGAVTQAA IIGHDGNTWA TSAGFAVSPA NGAALANAFK DATA SEQUENCE DATAIRSNGF ELAGTRYVTI RADDRSVYGK KGSAGVITVK TSKAILIGVY DATA SEQUENCE NEKIQPGTAA NVVEKLADYL IGQGF 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 1001 S HA 0.000 nan 4.470 nan 0.000 0.327 1001 S C 0.000 174.096 174.600 -0.839 0.000 1.055 1001 S CA 0.000 57.815 58.200 -0.643 0.000 1.107 1001 S CB 0.000 62.821 63.200 -0.632 0.000 0.593 1002 W N 2.482 123.708 121.300 -0.123 0.000 2.402 1002 W HA 0.163 4.823 4.660 -0.000 0.000 0.286 1002 W C 2.472 179.034 176.519 0.071 0.000 1.221 1002 W CA 1.270 58.691 57.345 0.126 0.000 1.257 1002 W CB -0.219 29.378 29.460 0.228 0.000 1.120 1002 W HN 0.469 nan 8.180 nan 0.000 0.551 1003 Q N 0.558 120.440 119.800 0.137 0.000 2.167 1003 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 1003 Q C 2.251 178.260 176.000 0.014 0.000 0.970 1003 Q CA 2.504 58.367 55.803 0.100 0.000 0.855 1003 Q CB -0.617 28.157 28.738 0.060 0.000 0.911 1003 Q HN 0.274 nan 8.270 nan 0.000 0.438 1004 T N -2.370 112.099 114.554 -0.142 0.000 2.985 1004 T HA -0.083 4.267 4.350 0.000 0.000 0.266 1004 T C 1.367 176.012 174.700 -0.092 0.000 1.076 1004 T CA 0.787 62.792 62.100 -0.158 0.000 1.135 1004 T CB -0.487 68.230 68.868 -0.252 0.000 0.890 1004 T HN 0.226 nan 8.240 nan 0.000 0.480 1005 Y N 1.533 121.830 120.300 -0.005 0.000 2.128 1005 Y HA 0.018 4.568 4.550 0.000 0.000 0.284 1005 Y C 2.848 178.783 175.900 0.059 0.000 1.154 1005 Y CA 0.096 58.209 58.100 0.021 0.000 1.149 1005 Y CB -1.124 37.382 38.460 0.076 0.000 0.976 1005 Y HN 0.092 nan 8.280 nan 0.000 0.505 1006 V N 0.165 120.238 119.914 0.265 0.000 2.270 1006 V HA -0.249 3.871 4.120 0.000 0.000 0.245 1006 V C 1.931 178.094 176.094 0.116 0.000 1.043 1006 V CA 2.221 64.635 62.300 0.190 0.000 1.014 1006 V CB -0.517 31.428 31.823 0.204 0.000 0.645 1006 V HN 0.325 nan 8.190 nan 0.000 0.447 1007 D N -0.515 119.937 120.400 0.087 0.000 2.117 1007 D HA -0.100 4.540 4.640 0.000 0.000 0.198 1007 D C 2.203 178.523 176.300 0.033 0.000 0.982 1007 D CA 1.870 55.900 54.000 0.050 0.000 0.828 1007 D CB -0.249 40.571 40.800 0.032 0.000 0.967 1007 D HN 0.420 nan 8.370 nan 0.000 0.464 1008 T N 0.736 115.306 114.554 0.028 0.000 2.904 1008 T HA 0.018 4.368 4.350 0.000 0.000 0.243 1008 T C 1.605 176.320 174.700 0.026 0.000 1.024 1008 T CA 0.297 62.405 62.100 0.014 0.000 1.158 1008 T CB -0.110 68.751 68.868 -0.012 0.000 0.867 1008 T HN 0.119 nan 8.240 nan 0.000 0.429 1009 N N 1.143 119.878 118.700 0.058 0.000 2.331 1009 N HA 0.077 4.817 4.740 0.000 0.000 0.180 1009 N C 1.585 177.121 175.510 0.044 0.000 1.019 1009 N CA 0.792 53.872 53.050 0.051 0.000 0.881 1009 N CB 0.098 38.639 38.487 0.089 0.000 0.972 1009 N HN 0.321 nan 8.380 nan 0.000 0.435 1010 L N -0.081 121.178 121.223 0.061 0.000 2.546 1010 L HA 0.077 4.417 4.340 0.000 0.000 0.185 1010 L C 2.290 179.173 176.870 0.023 0.000 1.247 1010 L CA 0.205 55.071 54.840 0.043 0.000 0.848 1010 L CB -0.704 41.392 42.059 0.062 0.000 1.133 1010 L HN -0.187 nan 8.230 nan 0.000 0.504 1011 V N 0.749 120.677 119.914 0.024 0.000 2.343 1011 V HA -0.205 3.915 4.120 0.000 0.000 0.247 1011 V C 2.532 178.630 176.094 0.006 0.000 1.051 1011 V CA 2.080 64.384 62.300 0.007 0.000 1.036 1011 V CB -1.421 30.406 31.823 0.007 0.000 0.654 1011 V HN 0.675 nan 8.190 nan 0.000 0.451 1012 G N 0.207 109.014 108.800 0.012 0.000 2.501 1012 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 1012 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 1012 G C 1.696 176.595 174.900 -0.001 0.000 1.114 1012 G CA 1.642 46.745 45.100 0.005 0.000 0.757 1012 G HN 0.614 nan 8.290 nan 0.000 0.559 1013 T N -3.168 111.386 114.554 -0.001 0.000 2.985 1013 T HA 0.330 4.680 4.350 0.000 0.000 0.266 1013 T C 2.075 176.770 174.700 -0.008 0.000 1.076 1013 T CA 1.129 63.225 62.100 -0.006 0.000 1.135 1013 T CB -0.038 68.826 68.868 -0.007 0.000 0.890 1013 T HN 1.318 nan 8.240 nan 0.000 0.480 1014 G N 0.568 109.365 108.800 -0.006 0.000 2.213 1014 G HA2 -0.156 3.804 3.960 0.000 0.000 0.226 1014 G HA3 -0.156 3.804 3.960 0.000 0.000 0.226 1014 G C 1.145 176.041 174.900 -0.007 0.000 0.992 1014 G CA 0.250 45.347 45.100 -0.006 0.000 0.632 1014 G HN 1.096 nan 8.290 nan 0.000 0.511 1015 A N -0.517 122.296 122.820 -0.011 0.000 2.067 1015 A HA 0.600 4.920 4.320 0.000 0.000 0.217 1015 A C 1.361 178.948 177.584 0.005 0.000 1.156 1015 A CA 2.166 54.191 52.037 -0.020 0.000 0.683 1015 A CB -0.179 18.802 19.000 -0.032 0.000 0.808 1015 A HN 1.952 nan 8.150 nan 0.000 0.455 1016 V N -4.003 115.918 119.914 0.013 0.000 2.962 1016 V HA 0.658 4.778 4.120 0.000 0.000 0.313 1016 V C 0.636 176.724 176.094 -0.010 0.000 1.099 1016 V CA 0.172 62.489 62.300 0.028 0.000 0.971 1016 V CB 1.263 33.086 31.823 0.000 0.000 1.028 1016 V HN 0.373 nan 8.190 nan 0.000 0.430 1017 T N -0.212 114.322 114.554 -0.032 0.000 3.037 1017 T HA 0.333 4.683 4.350 0.000 0.000 0.252 1017 T C 0.506 175.126 174.700 -0.134 0.000 1.073 1017 T CA 0.547 62.613 62.100 -0.057 0.000 1.091 1017 T CB -0.082 68.763 68.868 -0.038 0.000 0.935 1017 T HN 0.810 nan 8.240 nan 0.000 0.488 1018 Q N -0.246 119.403 119.800 -0.252 0.000 2.391 1018 Q HA 0.723 5.063 4.340 0.000 0.000 0.279 1018 Q C -1.820 173.842 176.000 -0.563 0.000 1.028 1018 Q CA -1.027 54.474 55.803 -0.503 0.000 0.836 1018 Q CB 2.613 30.806 28.738 -0.909 0.000 1.414 1018 Q HN 0.441 nan 8.270 nan 0.000 0.397 1019 A N 0.621 123.193 122.820 -0.413 0.000 2.604 1019 A HA 0.960 5.280 4.320 0.000 0.000 0.295 1019 A C -1.913 175.858 177.584 0.312 0.000 1.067 1019 A CA -0.059 51.943 52.037 -0.058 0.000 0.683 1019 A CB 1.738 20.743 19.000 0.008 0.000 1.281 1019 A HN 0.733 nan 8.150 nan 0.000 0.407 1020 A N 0.448 123.486 122.820 0.362 0.000 2.566 1020 A HA 0.887 5.207 4.320 0.000 0.000 0.292 1020 A C -1.367 176.320 177.584 0.172 0.000 1.112 1020 A CA -0.435 51.786 52.037 0.307 0.000 0.707 1020 A CB 1.041 20.219 19.000 0.296 0.000 1.302 1020 A HN 0.981 nan 8.150 nan 0.000 0.409 1021 I N 0.954 121.598 120.570 0.123 0.000 2.499 1021 I HA 0.449 4.619 4.170 0.000 0.000 0.288 1021 I C -1.249 174.779 176.117 -0.149 0.000 1.048 1021 I CA -0.371 60.929 61.300 0.001 0.000 1.062 1021 I CB 1.839 39.900 38.000 0.101 0.000 1.238 1021 I HN 0.564 nan 8.210 nan 0.000 0.426 1022 I N 3.935 124.321 120.570 -0.306 0.000 2.797 1022 I HA 0.628 4.798 4.170 0.000 0.000 0.307 1022 I C 0.600 176.277 176.117 -0.734 0.000 1.033 1022 I CA -0.099 60.978 61.300 -0.371 0.000 1.071 1022 I CB 2.090 40.002 38.000 -0.145 0.000 1.255 1022 I HN 0.557 nan 8.210 nan 0.000 0.445 1023 G N 1.759 110.185 108.800 -0.623 0.000 2.562 1023 G HA2 0.165 4.125 3.960 0.000 0.000 0.275 1023 G HA3 0.165 4.125 3.960 0.000 0.000 0.275 1023 G C 0.464 175.295 174.900 -0.115 0.000 1.196 1023 G CA -0.145 44.654 45.100 -0.502 0.000 0.908 1023 G HN 0.808 nan 8.290 nan 0.000 0.524 1024 H N -0.602 118.359 119.070 -0.182 0.000 2.568 1024 H HA -0.091 4.465 4.556 0.000 0.000 0.281 1024 H C 1.143 176.446 175.328 -0.041 0.000 1.028 1024 H CA 0.868 56.849 56.048 -0.111 0.000 1.199 1024 H CB 0.548 30.260 29.762 -0.083 0.000 1.352 1024 H HN 0.577 nan 8.280 nan 0.000 0.605 1025 D N -1.111 119.349 120.400 0.099 0.000 2.369 1025 D HA 0.044 4.684 4.640 0.000 0.000 0.211 1025 D C 1.658 177.988 176.300 0.050 0.000 1.077 1025 D CA 0.644 54.688 54.000 0.073 0.000 0.842 1025 D CB 0.289 41.136 40.800 0.078 0.000 0.947 1025 D HN 0.365 nan 8.370 nan 0.000 0.509 1026 G N 0.510 109.329 108.800 0.032 0.000 2.176 1026 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 1026 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 1026 G C 0.102 175.015 174.900 0.022 0.000 0.979 1026 G CA -0.116 44.993 45.100 0.015 0.000 0.641 1026 G HN 0.396 nan 8.290 nan 0.000 0.530 1027 N N 1.215 119.949 118.700 0.056 0.000 2.514 1027 N HA 0.369 5.109 4.740 0.000 0.000 0.277 1027 N C 0.208 175.797 175.510 0.132 0.000 1.126 1027 N CA 0.298 53.399 53.050 0.085 0.000 0.978 1027 N CB 0.860 39.409 38.487 0.104 0.000 1.106 1027 N HN 0.150 nan 8.380 nan 0.000 0.461 1028 T N 2.287 116.905 114.554 0.107 0.000 2.817 1028 T HA -0.004 4.346 4.350 0.000 0.000 0.295 1028 T C 0.885 175.752 174.700 0.279 0.000 0.958 1028 T CA -0.013 62.165 62.100 0.129 0.000 1.157 1028 T CB 0.490 69.398 68.868 0.067 0.000 0.898 1028 T HN 0.482 nan 8.240 nan 0.000 0.536 1029 W N 2.423 123.660 121.300 -0.106 0.000 2.539 1029 W HA 0.512 5.172 4.660 0.000 0.000 0.281 1029 W C 1.105 177.612 176.519 -0.020 0.000 1.220 1029 W CA -0.125 57.125 57.345 -0.158 0.000 1.332 1029 W CB -0.293 28.918 29.460 -0.414 0.000 1.095 1029 W HN 0.750 nan 8.180 nan 0.000 0.571 1030 A N -1.167 121.823 122.820 0.284 0.000 2.608 1030 A HA 0.652 4.972 4.320 0.000 0.000 0.292 1030 A C -1.053 176.655 177.584 0.207 0.000 1.066 1030 A CA -0.296 51.889 52.037 0.245 0.000 0.676 1030 A CB 1.468 20.670 19.000 0.337 0.000 1.277 1030 A HN -0.206 nan 8.150 nan 0.000 0.413 1031 T N 0.148 114.812 114.554 0.185 0.000 2.889 1031 T HA 0.625 4.975 4.350 0.000 0.000 0.315 1031 T C -0.187 174.643 174.700 0.217 0.000 1.291 1031 T CA 0.316 62.543 62.100 0.212 0.000 1.028 1031 T CB 1.214 70.163 68.868 0.135 0.000 1.235 1031 T HN 1.803 nan 8.240 nan 0.000 0.491 1032 S N 2.207 118.079 115.700 0.286 0.000 2.585 1032 S HA 0.617 5.087 4.470 0.000 0.000 0.273 1032 S C 0.710 175.428 174.600 0.197 0.000 1.339 1032 S CA -0.405 57.914 58.200 0.199 0.000 1.028 1032 S CB 0.651 63.929 63.200 0.129 0.000 0.906 1032 S HN 1.178 nan 8.310 nan 0.000 0.528 1033 A N 1.786 124.682 122.820 0.127 0.000 2.583 1033 A HA 0.424 4.744 4.320 0.000 0.000 0.249 1033 A C 1.631 179.292 177.584 0.129 0.000 1.035 1033 A CA 0.249 52.350 52.037 0.106 0.000 0.777 1033 A CB -1.692 17.350 19.000 0.071 0.000 0.942 1033 A HN 2.498 nan 8.150 nan 0.000 0.516 1034 G N 1.069 109.941 108.800 0.119 0.000 2.166 1034 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 1034 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 1034 G C -0.075 174.940 174.900 0.191 0.000 0.986 1034 G CA 0.712 45.884 45.100 0.120 0.000 0.683 1034 G HN 1.774 nan 8.290 nan 0.000 0.527 1035 F N 1.125 121.099 119.950 0.040 0.000 2.458 1035 F HA 0.761 5.288 4.527 0.000 0.000 0.336 1035 F C -0.130 175.699 175.800 0.048 0.000 1.114 1035 F CA -1.272 56.755 58.000 0.045 0.000 0.987 1035 F CB 1.804 40.834 39.000 0.049 0.000 1.130 1035 F HN 0.642 nan 8.300 nan 0.000 0.458 1036 A N 5.912 128.407 122.820 -0.543 0.000 2.408 1036 A HA 0.650 4.970 4.320 0.000 0.000 0.295 1036 A C -1.855 175.414 177.584 -0.524 0.000 1.040 1036 A CA -0.529 51.234 52.037 -0.457 0.000 0.707 1036 A CB 1.315 20.212 19.000 -0.171 0.000 1.235 1036 A HN 1.313 nan 8.150 nan 0.000 0.418 1037 V N 3.002 122.644 119.914 -0.453 0.000 2.459 1037 V HA 0.764 4.884 4.120 0.000 0.000 0.295 1037 V C 0.368 176.389 176.094 -0.121 0.000 1.029 1037 V CA 0.155 62.296 62.300 -0.264 0.000 0.874 1037 V CB 1.459 33.155 31.823 -0.212 0.000 0.985 1037 V HN 1.593 nan 8.190 nan 0.000 0.438 1038 S N 5.625 121.286 115.700 -0.065 0.000 2.568 1038 S HA 0.343 4.813 4.470 0.000 0.000 0.282 1038 S C -1.751 172.841 174.600 -0.012 0.000 1.338 1038 S CA -0.241 57.942 58.200 -0.029 0.000 1.045 1038 S CB 0.866 64.061 63.200 -0.009 0.000 0.873 1038 S HN 0.740 nan 8.310 nan 0.000 0.516 1039 P HA 0.014 nan 4.420 nan 0.000 0.218 1039 P C 1.537 178.846 177.300 0.014 0.000 1.149 1039 P CA 1.582 64.688 63.100 0.009 0.000 0.817 1039 P CB -0.166 31.542 31.700 0.013 0.000 0.785 1040 A N 0.236 123.064 122.820 0.013 0.000 1.845 1040 A HA -0.223 4.097 4.320 0.000 0.000 0.215 1040 A C 2.122 179.721 177.584 0.025 0.000 1.195 1040 A CA 1.924 53.972 52.037 0.019 0.000 0.616 1040 A CB -1.548 17.463 19.000 0.018 0.000 0.832 1040 A HN 0.113 nan 8.150 nan 0.000 0.443 1041 N N 0.303 119.022 118.700 0.031 0.000 2.104 1041 N HA -0.130 4.610 4.740 0.000 0.000 0.190 1041 N C 1.822 177.353 175.510 0.035 0.000 1.024 1041 N CA 1.526 54.607 53.050 0.051 0.000 0.853 1041 N CB -0.982 37.549 38.487 0.074 0.000 1.008 1041 N HN 0.501 nan 8.380 nan 0.000 0.424 1042 G N 0.726 109.538 108.800 0.020 0.000 2.446 1042 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 1042 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 1042 G C 1.686 176.594 174.900 0.013 0.000 1.168 1042 G CA 1.416 46.522 45.100 0.011 0.000 0.771 1042 G HN 0.474 nan 8.290 nan 0.000 0.551 1043 A N 1.211 124.041 122.820 0.017 0.000 1.877 1043 A HA 0.225 4.545 4.320 0.000 0.000 0.216 1043 A C 2.864 180.456 177.584 0.013 0.000 1.186 1043 A CA 2.448 54.497 52.037 0.020 0.000 0.620 1043 A CB -0.940 18.073 19.000 0.021 0.000 0.822 1043 A HN 0.894 nan 8.150 nan 0.000 0.443 1044 A N -0.445 122.381 122.820 0.010 0.000 1.892 1044 A HA -0.115 4.205 4.320 0.000 0.000 0.218 1044 A C 2.161 179.720 177.584 -0.042 0.000 1.188 1044 A CA 1.922 53.959 52.037 -0.001 0.000 0.631 1044 A CB -0.735 18.280 19.000 0.025 0.000 0.822 1044 A HN 0.735 nan 8.150 nan 0.000 0.447 1045 L N -0.202 120.985 121.223 -0.059 0.000 2.012 1045 L HA -0.104 4.237 4.340 0.000 0.000 0.210 1045 L C 2.730 179.593 176.870 -0.012 0.000 1.073 1045 L CA 2.362 57.111 54.840 -0.151 0.000 0.748 1045 L CB -0.989 40.999 42.059 -0.119 0.000 0.891 1045 L HN 0.374 nan 8.230 nan 0.000 0.431 1046 A N -0.398 122.469 122.820 0.079 0.000 1.917 1046 A HA -0.342 3.978 4.320 0.000 0.000 0.219 1046 A C 2.215 179.865 177.584 0.111 0.000 1.182 1046 A CA 2.216 54.339 52.037 0.142 0.000 0.633 1046 A CB -1.186 17.835 19.000 0.035 0.000 0.819 1046 A HN 0.674 nan 8.150 nan 0.000 0.448 1047 N N -0.031 118.681 118.700 0.019 0.000 2.166 1047 N HA -0.061 4.679 4.740 0.000 0.000 0.186 1047 N C 1.714 177.193 175.510 -0.052 0.000 1.019 1047 N CA 1.773 54.819 53.050 -0.007 0.000 0.856 1047 N CB -0.368 38.111 38.487 -0.013 0.000 0.993 1047 N HN 0.375 nan 8.380 nan 0.000 0.426 1048 A N -0.281 122.451 122.820 -0.148 0.000 1.958 1048 A HA -0.163 4.157 4.320 0.000 0.000 0.221 1048 A C 1.872 179.244 177.584 -0.353 0.000 1.178 1048 A CA 1.396 53.262 52.037 -0.286 0.000 0.642 1048 A CB -1.195 17.525 19.000 -0.466 0.000 0.816 1048 A HN 0.427 nan 8.150 nan 0.000 0.453 1049 F N -0.043 119.832 119.950 -0.126 0.000 2.216 1049 F HA -0.105 4.423 4.527 0.000 0.000 0.300 1049 F C 2.433 178.174 175.800 -0.099 0.000 1.085 1049 F CA 1.590 59.515 58.000 -0.125 0.000 1.326 1049 F CB -0.017 38.882 39.000 -0.168 0.000 1.027 1049 F HN 0.110 nan 8.300 nan 0.000 0.497 1050 K N -0.859 119.565 120.400 0.041 0.000 2.067 1050 K HA -0.036 4.284 4.320 0.000 0.000 0.203 1050 K C -0.022 176.568 176.600 -0.017 0.000 1.048 1050 K CA 0.969 57.263 56.287 0.012 0.000 0.954 1050 K CB -0.140 32.364 32.500 0.006 0.000 0.737 1050 K HN 0.071 nan 8.250 nan 0.000 0.444 1051 D N -0.649 119.729 120.400 -0.037 0.000 2.402 1051 D HA 0.282 4.922 4.640 0.000 0.000 0.252 1051 D C -0.109 176.153 176.300 -0.064 0.000 1.294 1051 D CA -0.211 53.764 54.000 -0.041 0.000 0.948 1051 D CB 1.465 42.250 40.800 -0.025 0.000 1.202 1051 D HN 0.048 nan 8.370 nan 0.000 0.561 1052 A N 2.615 125.390 122.820 -0.075 0.000 2.168 1052 A HA -0.037 4.283 4.320 0.000 0.000 0.215 1052 A C 1.949 179.507 177.584 -0.043 0.000 1.152 1052 A CA 1.191 53.178 52.037 -0.084 0.000 0.716 1052 A CB -0.359 18.588 19.000 -0.089 0.000 0.794 1052 A HN 0.583 nan 8.150 nan 0.000 0.465 1053 T N 0.810 115.346 114.554 -0.030 0.000 2.592 1053 T HA -0.286 4.064 4.350 0.000 0.000 0.267 1053 T C 2.242 176.939 174.700 -0.006 0.000 1.060 1053 T CA 2.310 64.401 62.100 -0.015 0.000 1.167 1053 T CB -0.619 68.241 68.868 -0.012 0.000 0.863 1053 T HN 0.685 nan 8.240 nan 0.000 0.431 1054 A N 1.581 124.398 122.820 -0.006 0.000 1.873 1054 A HA -0.129 4.191 4.320 0.000 0.000 0.218 1054 A C 2.376 179.975 177.584 0.025 0.000 1.193 1054 A CA 2.151 54.192 52.037 0.007 0.000 0.629 1054 A CB -0.922 18.081 19.000 0.004 0.000 0.826 1054 A HN 0.774 nan 8.150 nan 0.000 0.447 1055 I N -3.159 117.428 120.570 0.030 0.000 2.546 1055 I HA -0.137 4.033 4.170 0.000 0.000 0.255 1055 I C 2.260 178.424 176.117 0.078 0.000 1.163 1055 I CA 1.424 62.778 61.300 0.091 0.000 1.457 1055 I CB -0.357 37.724 38.000 0.135 0.000 1.092 1055 I HN 0.123 nan 8.210 nan 0.000 0.434 1056 R N 1.668 122.189 120.500 0.036 0.000 2.096 1056 R HA -0.108 4.232 4.340 0.000 0.000 0.235 1056 R C 2.671 178.983 176.300 0.020 0.000 1.127 1056 R CA 1.825 57.940 56.100 0.026 0.000 0.968 1056 R CB -0.444 29.860 30.300 0.007 0.000 0.861 1056 R HN 0.675 nan 8.270 nan 0.000 0.440 1057 S N 0.334 116.043 115.700 0.017 0.000 2.425 1057 S HA 0.015 4.485 4.470 0.000 0.000 0.225 1057 S C 1.287 175.892 174.600 0.010 0.000 1.024 1057 S CA 0.596 58.802 58.200 0.010 0.000 0.951 1057 S CB 0.126 63.331 63.200 0.007 0.000 0.796 1057 S HN 0.257 nan 8.310 nan 0.000 0.498 1058 N N 1.146 119.857 118.700 0.019 0.000 2.159 1058 N HA 0.309 5.049 4.740 0.000 0.000 0.217 1058 N C 1.076 176.592 175.510 0.009 0.000 1.223 1058 N CA 0.614 53.671 53.050 0.012 0.000 0.896 1058 N CB 0.965 39.462 38.487 0.017 0.000 1.064 1058 N HN 0.582 nan 8.380 nan 0.000 0.518 1059 G N 2.049 110.866 108.800 0.028 0.000 2.539 1059 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 1059 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 1059 G C -0.587 174.387 174.900 0.123 0.000 1.233 1059 G CA 0.216 45.314 45.100 -0.003 0.000 0.936 1059 G HN 0.387 nan 8.290 nan 0.000 0.571 1060 F N -1.975 118.017 119.950 0.069 0.000 2.703 1060 F HA 0.799 5.326 4.527 0.000 0.000 0.308 1060 F C -0.797 175.086 175.800 0.138 0.000 1.126 1060 F CA -1.180 56.863 58.000 0.071 0.000 0.959 1060 F CB 1.129 40.150 39.000 0.036 0.000 1.297 1060 F HN 0.618 nan 8.300 nan 0.000 0.441 1061 E N 2.121 122.518 120.200 0.329 0.000 2.214 1061 E HA 0.663 5.013 4.350 0.000 0.000 0.274 1061 E C -1.661 175.145 176.600 0.344 0.000 0.977 1061 E CA -1.095 55.461 56.400 0.260 0.000 0.827 1061 E CB 2.350 32.127 29.700 0.129 0.000 1.130 1061 E HN 0.478 nan 8.360 nan 0.000 0.394 1062 L N 1.326 122.759 121.223 0.351 0.000 2.596 1062 L HA 0.266 4.606 4.340 0.000 0.000 0.265 1062 L C -0.518 176.506 176.870 0.257 0.000 0.962 1062 L CA -0.246 54.782 54.840 0.314 0.000 0.891 1062 L CB 1.069 43.374 42.059 0.410 0.000 1.248 1062 L HN 0.749 nan 8.230 nan 0.000 0.410 1063 A N 3.143 126.026 122.820 0.106 0.000 2.610 1063 A HA 0.159 4.479 4.320 0.000 0.000 0.299 1063 A C 1.629 179.266 177.584 0.087 0.000 1.487 1063 A CA 1.731 53.802 52.037 0.058 0.000 0.743 1063 A CB -1.763 17.282 19.000 0.075 0.000 1.070 1063 A HN 2.287 nan 8.150 nan 0.000 0.439 1064 G N -2.125 106.708 108.800 0.055 0.000 2.640 1064 G HA2 -0.174 3.786 3.960 0.000 0.000 0.226 1064 G HA3 -0.174 3.786 3.960 0.000 0.000 0.226 1064 G C 0.823 175.718 174.900 -0.009 0.000 1.222 1064 G CA 0.824 45.939 45.100 0.024 0.000 0.729 1064 G HN 1.962 nan 8.290 nan 0.000 0.516 1065 T N 1.688 116.230 114.554 -0.020 0.000 2.898 1065 T HA 0.531 4.881 4.350 0.000 0.000 0.301 1065 T C 0.435 174.987 174.700 -0.248 0.000 1.049 1065 T CA 0.578 62.564 62.100 -0.190 0.000 1.095 1065 T CB 1.545 70.220 68.868 -0.322 0.000 0.976 1065 T HN 0.651 nan 8.240 nan 0.000 0.539 1066 R N 0.663 120.930 120.500 -0.387 0.000 2.664 1066 R HA 0.558 4.898 4.340 0.000 0.000 0.286 1066 R C -1.851 174.108 176.300 -0.570 0.000 0.967 1066 R CA -0.503 55.413 56.100 -0.307 0.000 0.933 1066 R CB 0.589 30.775 30.300 -0.189 0.000 1.146 1066 R HN 0.638 nan 8.270 nan 0.000 0.468 1067 Y N 1.010 121.094 120.300 -0.360 0.000 2.576 1067 Y HA 0.551 5.101 4.550 0.000 0.000 0.346 1067 Y C -0.707 174.876 175.900 -0.530 0.000 1.018 1067 Y CA -0.954 56.840 58.100 -0.509 0.000 1.050 1067 Y CB 2.337 40.309 38.460 -0.814 0.000 1.280 1067 Y HN 0.197 nan 8.280 nan 0.000 0.474 1068 V N 1.380 121.186 119.914 -0.180 0.000 2.417 1068 V HA 0.281 4.401 4.120 0.000 0.000 0.291 1068 V C -0.471 175.584 176.094 -0.066 0.000 1.024 1068 V CA -1.025 61.202 62.300 -0.122 0.000 0.861 1068 V CB 1.651 33.445 31.823 -0.049 0.000 0.985 1068 V HN 0.838 nan 8.190 nan 0.000 0.436 1069 T N 6.789 121.339 114.554 -0.007 0.000 2.761 1069 T HA 0.248 4.598 4.350 0.000 0.000 0.287 1069 T C 1.248 176.007 174.700 0.097 0.000 0.931 1069 T CA 0.303 62.478 62.100 0.125 0.000 1.164 1069 T CB 0.171 69.128 68.868 0.148 0.000 0.876 1069 T HN 0.454 nan 8.240 nan 0.000 0.534 1070 I N 1.403 122.053 120.570 0.134 0.000 2.729 1070 I HA 0.191 4.361 4.170 0.000 0.000 0.256 1070 I C 1.444 177.597 176.117 0.060 0.000 1.115 1070 I CA 0.335 61.699 61.300 0.107 0.000 1.446 1070 I CB 0.169 38.267 38.000 0.163 0.000 1.176 1070 I HN 0.362 nan 8.210 nan 0.000 0.446 1071 R N 1.516 122.042 120.500 0.044 0.000 2.670 1071 R HA 0.732 5.072 4.340 0.000 0.000 0.289 1071 R C -1.684 174.550 176.300 -0.109 0.000 0.965 1071 R CA -0.468 55.571 56.100 -0.103 0.000 0.899 1071 R CB 2.074 32.149 30.300 -0.375 0.000 1.173 1071 R HN 0.117 nan 8.270 nan 0.000 0.456 1072 A N 3.800 126.547 122.820 -0.123 0.000 2.667 1072 A HA 0.318 4.638 4.320 0.000 0.000 0.291 1072 A C -1.658 175.856 177.584 -0.117 0.000 1.123 1072 A CA -0.807 51.146 52.037 -0.140 0.000 0.832 1072 A CB 0.659 19.591 19.000 -0.113 0.000 1.396 1072 A HN 0.896 nan 8.150 nan 0.000 0.401 1073 D N 0.288 120.627 120.400 -0.101 0.000 2.784 1073 D HA 0.470 5.110 4.640 0.000 0.000 0.256 1073 D C 0.285 176.600 176.300 0.024 0.000 1.129 1073 D CA 0.029 54.002 54.000 -0.045 0.000 1.102 1073 D CB 0.489 41.264 40.800 -0.042 0.000 1.330 1073 D HN 0.141 nan 8.370 nan 0.000 0.626 1074 D N -1.413 119.013 120.400 0.044 0.000 2.336 1074 D HA -0.021 4.619 4.640 0.000 0.000 0.229 1074 D C 1.154 177.533 176.300 0.132 0.000 1.061 1074 D CA 0.177 54.233 54.000 0.093 0.000 0.875 1074 D CB 0.390 41.213 40.800 0.038 0.000 0.904 1074 D HN 0.437 nan 8.370 nan 0.000 0.525 1075 R N -0.254 120.330 120.500 0.140 0.000 2.444 1075 R HA 0.145 4.485 4.340 0.000 0.000 0.201 1075 R C -0.230 176.194 176.300 0.207 0.000 0.861 1075 R CA 0.042 56.195 56.100 0.089 0.000 1.034 1075 R CB 0.836 31.152 30.300 0.027 0.000 1.347 1075 R HN -0.056 nan 8.270 nan 0.000 0.659 1076 S N 0.222 116.049 115.700 0.213 0.000 2.536 1076 S HA 0.620 5.090 4.470 0.000 0.000 0.298 1076 S C -1.305 173.335 174.600 0.067 0.000 1.083 1076 S CA -0.654 57.672 58.200 0.210 0.000 0.995 1076 S CB 2.717 65.889 63.200 -0.046 0.000 1.058 1076 S HN 0.002 nan 8.310 nan 0.000 0.488 1077 V N 3.610 123.605 119.914 0.135 0.000 2.612 1077 V HA 0.452 4.572 4.120 0.000 0.000 0.301 1077 V C -1.805 174.456 176.094 0.279 0.000 1.059 1077 V CA -0.641 61.610 62.300 -0.082 0.000 0.886 1077 V CB 1.346 32.833 31.823 -0.560 0.000 1.007 1077 V HN 0.824 nan 8.190 nan 0.000 0.426 1078 Y N 2.235 122.587 120.300 0.086 0.000 2.409 1078 Y HA 0.850 5.400 4.550 0.000 0.000 0.343 1078 Y C 0.620 176.673 175.900 0.254 0.000 0.973 1078 Y CA -1.471 56.723 58.100 0.157 0.000 1.064 1078 Y CB 2.465 41.000 38.460 0.125 0.000 1.207 1078 Y HN 0.695 nan 8.280 nan 0.000 0.452 1079 G N 1.814 110.850 108.800 0.394 0.000 2.498 1079 G HA2 0.730 4.690 3.960 0.000 0.000 0.312 1079 G HA3 0.730 4.690 3.960 0.000 0.000 0.312 1079 G C -1.404 173.566 174.900 0.116 0.000 1.230 1079 G CA -1.111 44.079 45.100 0.150 0.000 0.968 1079 G HN 0.606 nan 8.290 nan 0.000 0.481 1080 K N -0.690 119.800 120.400 0.151 0.000 2.508 1080 K HA 0.748 5.068 4.320 0.000 0.000 0.260 1080 K C -1.243 175.440 176.600 0.138 0.000 0.949 1080 K CA -1.093 55.296 56.287 0.170 0.000 0.834 1080 K CB 2.555 35.147 32.500 0.153 0.000 1.365 1080 K HN 0.445 nan 8.250 nan 0.000 0.437 1081 K N 2.220 122.672 120.400 0.087 0.000 2.832 1081 K HA 0.296 4.616 4.320 0.000 0.000 0.243 1081 K C -0.031 176.563 176.600 -0.010 0.000 1.117 1081 K CA 0.256 56.526 56.287 -0.029 0.000 1.068 1081 K CB 0.626 33.014 32.500 -0.186 0.000 1.286 1081 K HN 1.009 nan 8.250 nan 0.000 0.553 1082 G N 1.675 110.480 108.800 0.009 0.000 2.574 1082 G HA2 -0.348 3.612 3.960 0.000 0.000 0.286 1082 G HA3 -0.348 3.612 3.960 0.000 0.000 0.286 1082 G C 0.673 175.608 174.900 0.058 0.000 1.212 1082 G CA 0.292 45.404 45.100 0.020 0.000 0.979 1082 G HN 0.461 nan 8.290 nan 0.000 0.557 1083 S N 0.955 116.690 115.700 0.060 0.000 2.447 1083 S HA 0.319 4.789 4.470 0.000 0.000 0.233 1083 S C 1.625 176.331 174.600 0.176 0.000 1.006 1083 S CA 1.676 59.938 58.200 0.102 0.000 0.957 1083 S CB -0.521 62.723 63.200 0.074 0.000 0.773 1083 S HN 1.380 nan 8.310 nan 0.000 0.507 1084 A N 0.431 123.302 122.820 0.085 0.000 2.250 1084 A HA 0.778 5.098 4.320 0.000 0.000 0.283 1084 A C 0.663 178.129 177.584 -0.197 0.000 1.206 1084 A CA 0.144 52.155 52.037 -0.042 0.000 0.840 1084 A CB 0.042 19.004 19.000 -0.063 0.000 1.220 1084 A HN 0.593 nan 8.150 nan 0.000 0.505 1085 G N -3.045 105.368 108.800 -0.644 0.000 2.320 1085 G HA2 0.533 4.493 3.960 0.000 0.000 0.297 1085 G HA3 0.533 4.493 3.960 0.000 0.000 0.297 1085 G C -1.645 172.735 174.900 -0.866 0.000 1.344 1085 G CA 0.210 44.961 45.100 -0.582 0.000 0.851 1085 G HN 1.910 nan 8.290 nan 0.000 0.567 1086 V N 0.393 119.986 119.914 -0.536 0.000 2.760 1086 V HA 0.715 4.835 4.120 0.000 0.000 0.309 1086 V C -1.094 174.928 176.094 -0.121 0.000 1.077 1086 V CA -1.017 61.054 62.300 -0.381 0.000 0.910 1086 V CB 1.596 33.080 31.823 -0.565 0.000 1.008 1086 V HN 0.761 nan 8.190 nan 0.000 0.424 1087 I N 6.111 126.633 120.570 -0.081 0.000 2.339 1087 I HA 0.482 4.652 4.170 0.000 0.000 0.290 1087 I C 0.316 176.444 176.117 0.018 0.000 0.994 1087 I CA -0.011 61.182 61.300 -0.178 0.000 1.191 1087 I CB 1.378 39.200 38.000 -0.296 0.000 1.343 1087 I HN 0.847 nan 8.210 nan 0.000 0.458 1088 T N 3.873 118.538 114.554 0.184 0.000 2.863 1088 T HA 0.843 5.193 4.350 0.000 0.000 0.285 1088 T C -0.565 174.314 174.700 0.300 0.000 1.009 1088 T CA -0.642 61.575 62.100 0.194 0.000 0.989 1088 T CB 2.221 71.195 68.868 0.176 0.000 1.004 1088 T HN 0.201 nan 8.240 nan 0.000 0.455 1089 V N 2.164 122.166 119.914 0.148 0.000 2.841 1089 V HA 0.604 4.724 4.120 0.000 0.000 0.310 1089 V C -0.415 175.547 176.094 -0.221 0.000 1.090 1089 V CA -1.137 61.196 62.300 0.055 0.000 0.930 1089 V CB 2.214 34.079 31.823 0.071 0.000 1.014 1089 V HN 1.087 nan 8.190 nan 0.000 0.425 1090 K N 2.483 122.625 120.400 -0.429 0.000 2.240 1090 K HA 0.648 4.968 4.320 0.000 0.000 0.271 1090 K C 0.091 176.532 176.600 -0.264 0.000 1.018 1090 K CA -0.229 55.697 56.287 -0.601 0.000 0.874 1090 K CB 1.403 33.252 32.500 -1.086 0.000 1.098 1090 K HN 1.003 nan 8.250 nan 0.000 0.458 1091 T N -0.270 114.196 114.554 -0.148 0.000 2.893 1091 T HA 0.123 4.473 4.350 0.000 0.000 0.279 1091 T C 1.231 175.964 174.700 0.054 0.000 0.991 1091 T CA -0.423 61.656 62.100 -0.035 0.000 0.950 1091 T CB 1.261 70.127 68.868 -0.003 0.000 1.223 1091 T HN 0.437 nan 8.240 nan 0.000 0.585 1092 S N -0.134 115.591 115.700 0.041 0.000 2.368 1092 S HA -0.068 4.402 4.470 0.000 0.000 0.225 1092 S C 1.517 176.073 174.600 -0.073 0.000 1.030 1092 S CA 0.957 59.181 58.200 0.040 0.000 0.999 1092 S CB -0.508 62.684 63.200 -0.013 0.000 0.844 1092 S HN 0.629 nan 8.310 nan 0.000 0.459 1093 K N -0.034 120.280 120.400 -0.143 0.000 2.391 1093 K HA 0.494 4.814 4.320 0.000 0.000 0.197 1093 K C 0.446 176.615 176.600 -0.719 0.000 1.087 1093 K CA 0.525 56.566 56.287 -0.411 0.000 1.012 1093 K CB 0.879 33.427 32.500 0.080 0.000 0.925 1093 K HN 0.371 nan 8.250 nan 0.000 0.547 1094 A N 0.605 123.152 122.820 -0.454 0.000 2.548 1094 A HA 0.823 5.143 4.320 0.000 0.000 0.282 1094 A C -1.361 176.085 177.584 -0.231 0.000 1.288 1094 A CA -0.612 51.095 52.037 -0.550 0.000 0.748 1094 A CB 1.107 19.511 19.000 -0.993 0.000 1.339 1094 A HN 0.037 nan 8.150 nan 0.000 0.475 1095 I N 0.337 120.721 120.570 -0.310 0.000 2.571 1095 I HA 0.337 4.507 4.170 0.000 0.000 0.289 1095 I C -1.153 174.861 176.117 -0.172 0.000 1.115 1095 I CA -0.163 60.977 61.300 -0.266 0.000 1.045 1095 I CB 1.938 39.780 38.000 -0.263 0.000 1.238 1095 I HN 0.478 nan 8.210 nan 0.000 0.424 1096 L N 6.461 127.622 121.223 -0.103 0.000 2.334 1096 L HA 0.619 4.959 4.340 0.000 0.000 0.277 1096 L C -0.589 176.297 176.870 0.027 0.000 1.075 1096 L CA -0.612 54.216 54.840 -0.019 0.000 0.804 1096 L CB 1.213 43.276 42.059 0.006 0.000 1.174 1096 L HN 0.430 nan 8.230 nan 0.000 0.438 1097 I N 1.570 122.179 120.570 0.065 0.000 2.468 1097 I HA 0.505 4.675 4.170 0.000 0.000 0.285 1097 I C -0.072 176.091 176.117 0.076 0.000 1.039 1097 I CA -0.279 61.075 61.300 0.090 0.000 1.074 1097 I CB 2.076 40.169 38.000 0.155 0.000 1.228 1097 I HN 0.676 nan 8.210 nan 0.000 0.436 1098 G N 5.706 114.519 108.800 0.022 0.000 2.683 1098 G HA2 0.595 4.555 3.960 0.000 0.000 0.299 1098 G HA3 0.595 4.555 3.960 0.000 0.000 0.299 1098 G C -0.927 173.937 174.900 -0.060 0.000 1.432 1098 G CA -0.554 44.531 45.100 -0.025 0.000 0.978 1098 G HN 0.460 nan 8.290 nan 0.000 0.513 1099 V N 1.560 121.383 119.914 -0.152 0.000 2.612 1099 V HA 0.933 5.053 4.120 0.000 0.000 0.301 1099 V C -0.710 175.321 176.094 -0.105 0.000 1.046 1099 V CA -1.118 61.059 62.300 -0.204 0.000 0.946 1099 V CB 0.866 32.558 31.823 -0.217 0.000 1.003 1099 V HN 0.900 nan 8.190 nan 0.000 0.459 1100 Y N 2.538 122.803 120.300 -0.058 0.000 2.576 1100 Y HA 0.872 5.422 4.550 0.000 0.000 0.346 1100 Y C -0.496 175.398 175.900 -0.011 0.000 1.018 1100 Y CA -1.335 56.737 58.100 -0.047 0.000 1.050 1100 Y CB 1.053 39.481 38.460 -0.053 0.000 1.280 1100 Y HN 0.861 nan 8.280 nan 0.000 0.474 1101 N N -0.386 118.422 118.700 0.180 0.000 2.741 1101 N HA 0.255 4.995 4.740 0.000 0.000 0.310 1101 N C 0.426 176.039 175.510 0.172 0.000 1.295 1101 N CA -0.518 52.595 53.050 0.106 0.000 0.893 1101 N CB 0.478 38.994 38.487 0.049 0.000 1.247 1101 N HN 0.829 nan 8.380 nan 0.000 0.596 1102 E N 0.194 120.454 120.200 0.101 0.000 2.095 1102 E HA -0.278 4.072 4.350 0.000 0.000 0.212 1102 E C 0.973 177.620 176.600 0.077 0.000 1.044 1102 E CA 2.070 58.522 56.400 0.086 0.000 0.857 1102 E CB -0.280 29.449 29.700 0.048 0.000 0.764 1102 E HN 0.510 nan 8.360 nan 0.000 0.462 1103 K N 0.076 120.511 120.400 0.058 0.000 2.520 1103 K HA -0.016 4.304 4.320 0.000 0.000 0.197 1103 K C 0.681 177.298 176.600 0.027 0.000 1.043 1103 K CA 0.560 56.868 56.287 0.036 0.000 0.944 1103 K CB -0.084 32.431 32.500 0.026 0.000 0.770 1103 K HN 0.154 nan 8.250 nan 0.000 0.480 1104 I N 0.933 121.532 120.570 0.049 0.000 2.441 1104 I HA 0.092 4.262 4.170 0.000 0.000 0.295 1104 I C -0.008 176.039 176.117 -0.118 0.000 0.994 1104 I CA -0.970 60.322 61.300 -0.014 0.000 1.144 1104 I CB 1.705 39.714 38.000 0.017 0.000 1.314 1104 I HN -0.060 nan 8.210 nan 0.000 0.445 1105 Q N 6.306 126.011 119.800 -0.158 0.000 2.281 1105 Q HA 0.115 4.455 4.340 0.000 0.000 0.267 1105 Q C -1.741 174.026 176.000 -0.389 0.000 1.053 1105 Q CA -1.339 54.347 55.803 -0.195 0.000 0.905 1105 Q CB 1.147 29.807 28.738 -0.130 0.000 1.195 1105 Q HN 0.346 nan 8.270 nan 0.000 0.398 1106 P HA -0.218 nan 4.420 nan 0.000 0.217 1106 P C 1.139 178.168 177.300 -0.452 0.000 1.162 1106 P CA 1.863 64.517 63.100 -0.743 0.000 0.901 1106 P CB 0.165 31.666 31.700 -0.331 0.000 0.793 1107 G N -2.082 106.581 108.800 -0.229 0.000 2.470 1107 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 1107 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 1107 G C 1.425 176.245 174.900 -0.134 0.000 1.121 1107 G CA 1.239 46.261 45.100 -0.130 0.000 0.766 1107 G HN 0.216 nan 8.290 nan 0.000 0.553 1108 T N 1.159 115.610 114.554 -0.171 0.000 2.812 1108 T HA 0.100 4.450 4.350 0.000 0.000 0.264 1108 T C 2.808 177.425 174.700 -0.138 0.000 1.042 1108 T CA 1.267 63.291 62.100 -0.128 0.000 1.140 1108 T CB -0.189 68.606 68.868 -0.122 0.000 0.870 1108 T HN 0.352 nan 8.240 nan 0.000 0.445 1109 A N 1.151 123.835 122.820 -0.226 0.000 1.968 1109 A HA 0.306 4.626 4.320 0.000 0.000 0.217 1109 A C 2.559 180.058 177.584 -0.143 0.000 1.169 1109 A CA 1.543 53.478 52.037 -0.170 0.000 0.638 1109 A CB -0.848 18.030 19.000 -0.204 0.000 0.812 1109 A HN 0.478 nan 8.150 nan 0.000 0.446 1110 A N 0.440 123.144 122.820 -0.194 0.000 1.898 1110 A HA -0.161 4.159 4.320 0.000 0.000 0.216 1110 A C 1.911 179.473 177.584 -0.037 0.000 1.181 1110 A CA 1.711 53.648 52.037 -0.166 0.000 0.620 1110 A CB -0.572 18.349 19.000 -0.131 0.000 0.819 1110 A HN 0.513 nan 8.150 nan 0.000 0.442 1111 N N 0.307 118.987 118.700 -0.034 0.000 2.084 1111 N HA -0.130 4.610 4.740 0.000 0.000 0.190 1111 N C 1.725 177.233 175.510 -0.004 0.000 1.030 1111 N CA 1.646 54.693 53.050 -0.006 0.000 0.849 1111 N CB -0.718 37.760 38.487 -0.016 0.000 1.012 1111 N HN 0.243 nan 8.380 nan 0.000 0.423 1112 V N 0.846 120.748 119.914 -0.020 0.000 2.261 1112 V HA -0.189 3.931 4.120 0.000 0.000 0.246 1112 V C 2.443 178.540 176.094 0.005 0.000 1.047 1112 V CA 1.324 63.618 62.300 -0.010 0.000 1.015 1112 V CB -0.612 31.201 31.823 -0.016 0.000 0.642 1112 V HN 0.068 nan 8.190 nan 0.000 0.446 1113 V N -0.130 119.785 119.914 0.002 0.000 2.287 1113 V HA -0.237 3.883 4.120 0.000 0.000 0.248 1113 V C 2.525 178.643 176.094 0.040 0.000 1.053 1113 V CA 2.016 64.328 62.300 0.019 0.000 1.027 1113 V CB -0.753 31.076 31.823 0.010 0.000 0.646 1113 V HN 0.577 nan 8.190 nan 0.000 0.447 1114 E N 0.079 120.311 120.200 0.054 0.000 2.204 1114 E HA -0.237 4.113 4.350 0.000 0.000 0.195 1114 E C 2.189 178.822 176.600 0.055 0.000 0.990 1114 E CA 1.009 57.453 56.400 0.073 0.000 0.821 1114 E CB -0.178 29.581 29.700 0.098 0.000 0.750 1114 E HN 0.589 nan 8.360 nan 0.000 0.477 1115 K N 0.797 121.223 120.400 0.043 0.000 2.103 1115 K HA -0.119 4.201 4.320 0.000 0.000 0.204 1115 K C 2.200 178.835 176.600 0.058 0.000 1.052 1115 K CA 0.456 56.769 56.287 0.044 0.000 0.945 1115 K CB -0.011 32.504 32.500 0.024 0.000 0.722 1115 K HN 0.012 nan 8.250 nan 0.000 0.443 1116 L N 0.948 122.197 121.223 0.043 0.000 2.093 1116 L HA -0.013 4.327 4.340 0.000 0.000 0.208 1116 L C 2.094 179.005 176.870 0.069 0.000 1.085 1116 L CA 1.841 56.708 54.840 0.045 0.000 0.755 1116 L CB -0.560 41.508 42.059 0.015 0.000 0.904 1116 L HN 0.169 nan 8.230 nan 0.000 0.435 1117 A N -0.799 122.050 122.820 0.050 0.000 1.898 1117 A HA -0.180 4.140 4.320 0.000 0.000 0.216 1117 A C 1.974 179.585 177.584 0.045 0.000 1.181 1117 A CA 1.699 53.757 52.037 0.035 0.000 0.620 1117 A CB -0.750 18.264 19.000 0.022 0.000 0.819 1117 A HN 0.496 nan 8.150 nan 0.000 0.442 1118 D N -1.612 118.825 120.400 0.062 0.000 2.144 1118 D HA -0.154 4.486 4.640 0.000 0.000 0.199 1118 D C 1.635 177.978 176.300 0.070 0.000 0.984 1118 D CA 1.497 55.531 54.000 0.057 0.000 0.834 1118 D CB -0.423 40.414 40.800 0.063 0.000 0.955 1118 D HN 0.608 nan 8.370 nan 0.000 0.465 1119 Y N 1.513 121.804 120.300 -0.014 0.000 2.114 1119 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 1119 Y C 2.208 178.105 175.900 -0.005 0.000 1.143 1119 Y CA 1.354 59.444 58.100 -0.016 0.000 1.135 1119 Y CB -0.541 37.893 38.460 -0.043 0.000 0.980 1119 Y HN -0.109 nan 8.280 nan 0.000 0.499 1120 L N -0.247 120.925 121.223 -0.086 0.000 2.012 1120 L HA -0.269 4.071 4.340 0.000 0.000 0.210 1120 L C 2.521 179.371 176.870 -0.032 0.000 1.073 1120 L CA 1.765 56.554 54.840 -0.084 0.000 0.748 1120 L CB -0.719 41.375 42.059 0.058 0.000 0.891 1120 L HN 0.290 nan 8.230 nan 0.000 0.431 1121 I N 0.081 120.640 120.570 -0.018 0.000 2.208 1121 I HA -0.231 3.939 4.170 0.000 0.000 0.245 1121 I C 2.319 178.397 176.117 -0.065 0.000 1.097 1121 I CA 1.511 62.799 61.300 -0.021 0.000 1.363 1121 I CB -0.710 37.282 38.000 -0.013 0.000 1.051 1121 I HN 0.300 nan 8.210 nan 0.000 0.413 1122 G N -0.366 108.372 108.800 -0.105 0.000 2.882 1122 G HA2 -0.107 3.853 3.960 0.000 0.000 0.206 1122 G HA3 -0.107 3.853 3.960 0.000 0.000 0.206 1122 G C 1.243 176.044 174.900 -0.165 0.000 1.155 1122 G CA 0.146 45.175 45.100 -0.117 0.000 0.800 1122 G HN 0.289 nan 8.290 nan 0.000 0.524 1123 Q N -0.527 119.163 119.800 -0.184 0.000 2.159 1123 Q HA 0.218 4.558 4.340 0.000 0.000 0.217 1123 Q C 1.520 177.446 176.000 -0.123 0.000 0.818 1123 Q CA 0.383 56.105 55.803 -0.135 0.000 1.008 1123 Q CB 0.982 29.646 28.738 -0.123 0.000 1.148 1123 Q HN 0.473 nan 8.270 nan 0.000 0.491 1124 G N 0.622 109.327 108.800 -0.158 0.000 2.179 1124 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 1124 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 1124 G C -0.007 174.655 174.900 -0.397 0.000 0.977 1124 G CA 0.145 45.081 45.100 -0.272 0.000 0.641 1124 G HN 0.266 nan 8.290 nan 0.000 0.533 1125 F N 0.000 119.968 119.950 0.029 0.000 2.286 1125 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1125 F CA 0.000 58.050 58.000 0.084 0.000 1.383 1125 F CB 0.000 39.170 39.000 0.283 0.000 1.145 1125 F HN 0.000 nan 8.300 nan 0.000 0.574