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 2j82_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MDVAGLTDCG LIRKSNQDAF YIDEKHQRFF IVADGMXXXA GGEEASRLAV DATA SEQUENCE DHIRQYLETH LEDLQHDPVT LLRQAFLAAN HAIVEQQRQN SARADMGTTA DATA SEQUENCE VVILLDEKGD RAWCAHVGDS RIYRWRKDQL QQITSDHTWI AQAXXXXXXX DATA SEQUENCE XXXXXXXXXR HVLSQCLGRE DLSQIDIQPI DLEPGDRLLL CSDGLTEELT DATA SEQUENCE DDVISIYLSE PNVQKAAAAL VDAAKTHGGR DNVTVVVISV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.310 176.300 0.016 0.000 1.140 1001 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1001 M CB 0.000 32.628 32.600 0.047 0.000 1.302 1002 D N 2.834 123.229 120.400 -0.007 0.000 2.362 1002 D HA 0.709 5.349 4.640 -0.000 0.000 0.247 1002 D C -1.396 174.878 176.300 -0.043 0.000 1.050 1002 D CA -0.253 53.736 54.000 -0.018 0.000 0.839 1002 D CB 3.108 43.891 40.800 -0.028 0.000 1.283 1002 D HN 0.488 nan 8.370 nan 0.000 0.477 1003 V N 0.117 120.014 119.914 -0.029 0.000 2.925 1003 V HA 0.839 4.959 4.120 -0.000 0.000 0.311 1003 V C -1.649 174.425 176.094 -0.033 0.000 1.104 1003 V CA -0.420 61.851 62.300 -0.049 0.000 0.954 1003 V CB 1.918 33.750 31.823 0.016 0.000 1.022 1003 V HN 0.762 nan 8.190 nan 0.000 0.427 1004 A N 3.608 126.392 122.820 -0.061 0.000 2.486 1004 A HA 0.992 5.311 4.320 -0.000 0.000 0.300 1004 A C -0.356 177.166 177.584 -0.103 0.000 1.048 1004 A CA -0.042 51.959 52.037 -0.062 0.000 0.696 1004 A CB 1.963 20.914 19.000 -0.082 0.000 1.278 1004 A HN 1.839 nan 8.150 nan 0.000 0.405 1005 G N -0.158 108.577 108.800 -0.109 0.000 2.620 1005 G HA2 0.710 4.670 3.960 -0.000 0.000 0.301 1005 G HA3 0.710 4.670 3.960 -0.000 0.000 0.301 1005 G C -2.015 172.614 174.900 -0.452 0.000 1.347 1005 G CA -0.491 44.385 45.100 -0.373 0.000 0.971 1005 G HN 1.289 nan 8.290 nan 0.000 0.488 1006 L N 0.413 121.217 121.223 -0.698 0.000 2.505 1006 L HA 0.827 5.166 4.340 -0.000 0.000 0.259 1006 L C -0.467 176.183 176.870 -0.368 0.000 0.952 1006 L CA -0.357 54.275 54.840 -0.347 0.000 0.840 1006 L CB 2.373 44.319 42.059 -0.189 0.000 1.358 1006 L HN 0.704 nan 8.230 nan 0.000 0.409 1007 T N 2.492 117.010 114.554 -0.061 0.000 2.907 1007 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 1007 T C -1.980 172.744 174.700 0.040 0.000 1.043 1007 T CA -0.350 61.767 62.100 0.029 0.000 1.003 1007 T CB 1.144 70.145 68.868 0.223 0.000 1.084 1007 T HN 0.718 nan 8.240 nan 0.000 0.483 1008 D N 1.819 122.234 120.400 0.023 0.000 2.947 1008 D HA 0.202 4.842 4.640 -0.000 0.000 0.224 1008 D C 0.664 176.978 176.300 0.023 0.000 1.230 1008 D CA -0.506 53.504 54.000 0.017 0.000 0.871 1008 D CB 2.211 43.005 40.800 -0.010 0.000 1.671 1008 D HN 0.607 nan 8.370 nan 0.000 0.507 1009 C N 2.831 122.146 119.300 0.025 0.000 2.432 1009 C HA 0.329 4.789 4.460 -0.000 0.000 0.282 1009 C C 1.332 176.334 174.990 0.019 0.000 1.388 1009 C CA 1.546 60.580 59.018 0.026 0.000 1.777 1009 C CB -1.634 26.120 27.740 0.024 0.000 1.882 1009 C HN 0.836 nan 8.230 nan 0.000 0.520 1010 G N -0.591 108.215 108.800 0.011 0.000 2.660 1010 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.247 1010 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.247 1010 G C 0.056 174.961 174.900 0.008 0.000 1.328 1010 G CA -0.088 45.017 45.100 0.008 0.000 0.884 1010 G HN 0.402 nan 8.290 nan 0.000 0.531 1011 L N 0.103 121.330 121.223 0.007 0.000 2.585 1011 L HA 0.284 4.623 4.340 -0.000 0.000 0.226 1011 L C 2.034 178.908 176.870 0.007 0.000 1.113 1011 L CA 0.071 54.914 54.840 0.005 0.000 0.876 1011 L CB -0.260 41.800 42.059 0.001 0.000 1.072 1011 L HN 0.490 nan 8.230 nan 0.000 0.468 1012 I N -1.497 119.079 120.570 0.010 0.000 3.673 1012 I HA 0.124 4.293 4.170 -0.000 0.000 0.281 1012 I C 1.183 177.309 176.117 0.014 0.000 1.182 1012 I CA 0.248 61.554 61.300 0.011 0.000 1.391 1012 I CB -0.199 37.808 38.000 0.012 0.000 1.383 1012 I HN 0.083 nan 8.210 nan 0.000 0.456 1013 R N 2.268 122.779 120.500 0.017 0.000 2.594 1013 R HA 0.106 4.446 4.340 -0.000 0.000 0.272 1013 R C 1.064 177.375 176.300 0.018 0.000 1.074 1013 R CA 0.035 56.146 56.100 0.019 0.000 1.105 1013 R CB 0.703 31.017 30.300 0.024 0.000 1.008 1013 R HN 0.193 nan 8.270 nan 0.000 0.472 1014 K N 0.463 120.874 120.400 0.018 0.000 2.167 1014 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 1014 K C 0.645 177.256 176.600 0.019 0.000 1.052 1014 K CA 1.083 57.380 56.287 0.017 0.000 0.956 1014 K CB 0.196 32.705 32.500 0.015 0.000 0.735 1014 K HN 0.690 nan 8.250 nan 0.000 0.451 1015 S N -0.181 115.532 115.700 0.022 0.000 2.595 1015 S HA 0.311 4.781 4.470 -0.000 0.000 0.281 1015 S C -1.183 173.435 174.600 0.030 0.000 1.117 1015 S CA -1.200 57.015 58.200 0.024 0.000 0.873 1015 S CB 1.733 64.947 63.200 0.023 0.000 1.108 1015 S HN -0.022 nan 8.310 nan 0.000 0.477 1016 N N 1.059 119.779 118.700 0.034 0.000 2.426 1016 N HA 0.304 5.044 4.740 -0.000 0.000 0.257 1016 N C -0.005 175.533 175.510 0.046 0.000 1.002 1016 N CA -0.312 52.764 53.050 0.043 0.000 0.942 1016 N CB 1.012 39.530 38.487 0.051 0.000 1.112 1016 N HN 0.731 nan 8.380 nan 0.000 0.499 1017 Q N 0.878 120.707 119.800 0.048 0.000 2.247 1017 Q HA 0.152 4.492 4.340 -0.000 0.000 0.204 1017 Q C -0.724 175.312 176.000 0.060 0.000 0.872 1017 Q CA -0.208 55.624 55.803 0.048 0.000 0.951 1017 Q CB 0.630 29.393 28.738 0.042 0.000 1.099 1017 Q HN 0.554 nan 8.270 nan 0.000 0.501 1018 D N 0.871 121.315 120.400 0.074 0.000 2.312 1018 D HA 0.540 5.180 4.640 -0.000 0.000 0.248 1018 D C -0.552 175.823 176.300 0.125 0.000 1.086 1018 D CA 0.003 54.062 54.000 0.098 0.000 0.948 1018 D CB 1.373 42.235 40.800 0.104 0.000 1.162 1018 D HN 0.154 nan 8.370 nan 0.000 0.446 1019 A N 0.560 123.474 122.820 0.158 0.000 2.587 1019 A HA 0.776 5.096 4.320 -0.000 0.000 0.293 1019 A C -1.539 176.220 177.584 0.292 0.000 1.087 1019 A CA -0.834 51.306 52.037 0.172 0.000 0.692 1019 A CB 1.143 20.195 19.000 0.085 0.000 1.291 1019 A HN 0.515 nan 8.150 nan 0.000 0.407 1020 F N -1.265 118.746 119.950 0.102 0.000 2.686 1020 F HA 0.844 5.370 4.527 -0.001 0.000 0.311 1020 F C -1.592 174.331 175.800 0.206 0.000 1.128 1020 F CA -1.105 56.977 58.000 0.136 0.000 0.946 1020 F CB 1.294 40.355 39.000 0.102 0.000 1.336 1020 F HN 0.786 nan 8.300 nan 0.000 0.457 1021 Y N 2.385 122.776 120.300 0.152 0.000 2.479 1021 Y HA 0.741 5.291 4.550 -0.000 0.000 0.338 1021 Y C -1.937 174.071 175.900 0.179 0.000 1.055 1021 Y CA -1.449 56.660 58.100 0.016 0.000 1.023 1021 Y CB 1.777 40.251 38.460 0.024 0.000 1.287 1021 Y HN 0.752 nan 8.280 nan 0.000 0.447 1022 I N 4.772 124.952 120.570 -0.651 0.000 2.406 1022 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 1022 I C -0.802 174.583 176.117 -1.220 0.000 0.999 1022 I CA -0.906 60.062 61.300 -0.553 0.000 1.124 1022 I CB 1.545 39.506 38.000 -0.066 0.000 1.289 1022 I HN 0.588 nan 8.210 nan 0.000 0.441 1023 D N 6.441 126.182 120.400 -1.099 0.000 2.398 1023 D HA -0.019 4.621 4.640 -0.000 0.000 0.250 1023 D C 0.964 176.979 176.300 -0.475 0.000 1.287 1023 D CA 0.381 53.886 54.000 -0.826 0.000 0.992 1023 D CB 0.646 40.779 40.800 -1.113 0.000 1.071 1023 D HN 0.368 nan 8.370 nan 0.000 0.514 1024 E N 2.729 122.712 120.200 -0.362 0.000 2.285 1024 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 1024 E C 1.369 177.858 176.600 -0.184 0.000 0.997 1024 E CA 0.476 56.754 56.400 -0.202 0.000 0.845 1024 E CB 0.227 29.833 29.700 -0.157 0.000 0.782 1024 E HN 0.338 nan 8.360 nan 0.000 0.491 1025 K N 0.353 120.612 120.400 -0.235 0.000 2.031 1025 K HA -0.089 4.230 4.320 -0.000 0.000 0.205 1025 K C 1.490 177.799 176.600 -0.484 0.000 1.049 1025 K CA 1.315 57.376 56.287 -0.377 0.000 0.939 1025 K CB 0.067 32.259 32.500 -0.513 0.000 0.717 1025 K HN 0.130 nan 8.250 nan 0.000 0.438 1026 H N -0.311 118.715 119.070 -0.074 0.000 2.893 1026 H HA 0.235 4.791 4.556 -0.000 0.000 0.270 1026 H C -0.310 174.991 175.328 -0.045 0.000 1.095 1026 H CA 0.134 56.159 56.048 -0.038 0.000 1.186 1026 H CB 0.571 30.328 29.762 -0.009 0.000 1.562 1026 H HN 0.257 nan 8.280 nan 0.000 0.536 1027 Q N 0.846 120.623 119.800 -0.039 0.000 2.434 1027 Q HA -0.223 4.117 4.340 -0.000 0.000 0.299 1027 Q C 0.899 176.903 176.000 0.006 0.000 1.286 1027 Q CA 0.213 56.017 55.803 0.001 0.000 0.872 1027 Q CB -0.525 28.320 28.738 0.178 0.000 1.193 1027 Q HN 0.292 nan 8.270 nan 0.000 0.466 1028 R N -0.364 120.032 120.500 -0.173 0.000 2.206 1028 R HA 0.168 4.507 4.340 -0.000 0.000 0.198 1028 R C 0.689 176.992 176.300 0.004 0.000 0.986 1028 R CA 1.052 57.173 56.100 0.035 0.000 1.029 1028 R CB 0.357 30.778 30.300 0.202 0.000 0.966 1028 R HN 0.379 nan 8.270 nan 0.000 0.487 1029 F N -2.249 117.380 119.950 -0.535 0.000 2.668 1029 F HA 0.662 5.189 4.527 0.000 0.000 0.309 1029 F C -1.388 173.872 175.800 -0.900 0.000 1.117 1029 F CA -2.095 55.642 58.000 -0.438 0.000 0.951 1029 F CB 0.994 39.973 39.000 -0.034 0.000 1.323 1029 F HN -0.270 nan 8.300 nan 0.000 0.451 1030 F N 2.172 122.352 119.950 0.383 0.000 2.596 1030 F HA 0.754 5.280 4.527 -0.000 0.000 0.311 1030 F C -0.969 175.029 175.800 0.329 0.000 1.116 1030 F CA -0.945 57.208 58.000 0.255 0.000 0.957 1030 F CB 2.261 41.351 39.000 0.151 0.000 1.250 1030 F HN 0.446 nan 8.300 nan 0.000 0.444 1031 I N 3.200 124.045 120.570 0.458 0.000 2.569 1031 I HA 0.647 4.817 4.170 -0.000 0.000 0.290 1031 I C -1.299 175.020 176.117 0.336 0.000 1.088 1031 I CA -0.999 60.519 61.300 0.363 0.000 1.047 1031 I CB 2.323 40.518 38.000 0.325 0.000 1.237 1031 I HN 0.258 nan 8.210 nan 0.000 0.421 1032 V N 4.114 124.183 119.914 0.258 0.000 2.735 1032 V HA 0.895 5.015 4.120 -0.000 0.000 0.310 1032 V C -0.397 175.798 176.094 0.167 0.000 1.061 1032 V CA -0.488 61.949 62.300 0.229 0.000 0.913 1032 V CB 1.934 33.861 31.823 0.174 0.000 1.005 1032 V HN 0.855 nan 8.190 nan 0.000 0.428 1033 A N 2.455 125.365 122.820 0.150 0.000 2.422 1033 A HA 0.757 5.076 4.320 -0.000 0.000 0.302 1033 A C -1.459 176.183 177.584 0.097 0.000 1.041 1033 A CA -0.468 51.631 52.037 0.103 0.000 0.708 1033 A CB 1.684 20.726 19.000 0.071 0.000 1.257 1033 A HN 0.743 nan 8.150 nan 0.000 0.414 1034 D N 2.176 122.625 120.400 0.082 0.000 2.461 1034 D HA 0.508 5.148 4.640 -0.000 0.000 0.240 1034 D C 0.512 176.848 176.300 0.060 0.000 1.094 1034 D CA 0.242 54.285 54.000 0.072 0.000 0.868 1034 D CB 1.052 41.893 40.800 0.069 0.000 1.062 1034 D HN 0.712 nan 8.370 nan 0.000 0.530 1035 G N 2.866 111.699 108.800 0.054 0.000 2.572 1035 G HA2 0.577 4.537 3.960 -0.000 0.000 0.261 1035 G HA3 0.577 4.537 3.960 -0.000 0.000 0.261 1035 G C 0.218 175.144 174.900 0.042 0.000 1.197 1035 G CA -0.401 44.725 45.100 0.044 0.000 0.870 1035 G HN 0.616 nan 8.290 nan 0.000 0.548 1041 G N 0.666 109.477 108.800 0.019 0.000 2.440 1041 G HA2 0.052 4.012 3.960 -0.000 0.000 0.218 1041 G HA3 0.052 4.012 3.960 -0.000 0.000 0.218 1041 G C 1.499 176.412 174.900 0.022 0.000 1.154 1041 G CA 1.581 46.692 45.100 0.019 0.000 0.767 1041 G HN 1.265 nan 8.290 nan 0.000 0.552 1042 G N 0.119 108.934 108.800 0.025 0.000 2.418 1042 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.217 1042 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.217 1042 G C 1.572 176.490 174.900 0.030 0.000 1.158 1042 G CA 1.061 46.178 45.100 0.029 0.000 0.771 1042 G HN 0.477 nan 8.290 nan 0.000 0.545 1043 E N 0.003 120.220 120.200 0.029 0.000 2.077 1043 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 1043 E C 2.309 178.925 176.600 0.027 0.000 0.989 1043 E CA 0.989 57.407 56.400 0.029 0.000 0.800 1043 E CB -0.085 29.631 29.700 0.026 0.000 0.746 1043 E HN 0.620 nan 8.360 nan 0.000 0.452 1044 E N -0.295 119.919 120.200 0.024 0.000 2.107 1044 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 1044 E C 1.908 178.524 176.600 0.025 0.000 0.982 1044 E CA 0.723 57.137 56.400 0.023 0.000 0.809 1044 E CB 0.018 29.730 29.700 0.021 0.000 0.756 1044 E HN 0.216 nan 8.360 nan 0.000 0.459 1045 A N 0.904 123.737 122.820 0.022 0.000 1.873 1045 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 1045 A C 2.319 179.915 177.584 0.020 0.000 1.186 1045 A CA 2.002 54.050 52.037 0.017 0.000 0.616 1045 A CB -0.703 18.305 19.000 0.015 0.000 0.823 1045 A HN 0.414 nan 8.150 nan 0.000 0.442 1046 S N -0.208 115.508 115.700 0.028 0.000 2.383 1046 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 1046 S C 2.068 176.686 174.600 0.031 0.000 1.026 1046 S CA 1.172 59.392 58.200 0.033 0.000 0.981 1046 S CB -0.488 62.741 63.200 0.049 0.000 0.818 1046 S HN 0.625 nan 8.310 nan 0.000 0.472 1047 R N 1.119 121.636 120.500 0.029 0.000 2.066 1047 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 1047 R C 2.334 178.651 176.300 0.028 0.000 1.131 1047 R CA 1.419 57.531 56.100 0.020 0.000 0.955 1047 R CB -0.549 29.759 30.300 0.015 0.000 0.851 1047 R HN 0.480 nan 8.270 nan 0.000 0.432 1048 L N 0.584 121.838 121.223 0.053 0.000 2.046 1048 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 1048 L C 2.798 179.740 176.870 0.120 0.000 1.077 1048 L CA 1.423 56.339 54.840 0.126 0.000 0.747 1048 L CB -0.519 41.602 42.059 0.102 0.000 0.896 1048 L HN 0.326 nan 8.230 nan 0.000 0.432 1049 A N -0.465 122.374 122.820 0.032 0.000 1.877 1049 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 1049 A C 2.318 179.881 177.584 -0.035 0.000 1.186 1049 A CA 1.912 53.933 52.037 -0.026 0.000 0.620 1049 A CB -0.868 18.092 19.000 -0.066 0.000 0.822 1049 A HN 0.191 nan 8.150 nan 0.000 0.443 1050 V N 0.650 120.558 119.914 -0.010 0.000 2.295 1050 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 1050 V C 2.203 178.264 176.094 -0.055 0.000 1.049 1050 V CA 2.347 64.645 62.300 -0.003 0.000 1.024 1050 V CB -0.850 30.996 31.823 0.038 0.000 0.648 1050 V HN 0.498 nan 8.190 nan 0.000 0.447 1051 D N -1.271 119.085 120.400 -0.074 0.000 2.117 1051 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 1051 D C 2.163 178.341 176.300 -0.204 0.000 0.987 1051 D CA 1.283 55.183 54.000 -0.168 0.000 0.829 1051 D CB -0.304 40.389 40.800 -0.178 0.000 0.961 1051 D HN 0.503 nan 8.370 nan 0.000 0.460 1052 H N -0.012 119.019 119.070 -0.066 0.000 2.395 1052 H HA 0.077 4.633 4.556 -0.000 0.000 0.299 1052 H C 2.415 177.719 175.328 -0.040 0.000 1.070 1052 H CA 0.527 56.554 56.048 -0.035 0.000 1.356 1052 H CB 0.211 29.955 29.762 -0.030 0.000 1.401 1052 H HN 0.169 nan 8.280 nan 0.000 0.524 1053 I N 0.499 121.065 120.570 -0.007 0.000 2.179 1053 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 1053 I C 2.893 178.934 176.117 -0.126 0.000 1.088 1053 I CA 1.020 62.268 61.300 -0.087 0.000 1.357 1053 I CB -0.221 37.658 38.000 -0.201 0.000 1.051 1053 I HN 0.103 nan 8.210 nan 0.000 0.409 1054 R N 1.060 121.479 120.500 -0.136 0.000 2.094 1054 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 1054 R C 2.279 178.475 176.300 -0.174 0.000 1.137 1054 R CA 1.985 57.976 56.100 -0.182 0.000 0.943 1054 R CB -0.234 29.895 30.300 -0.284 0.000 0.850 1054 R HN 0.418 nan 8.270 nan 0.000 0.433 1055 Q N -1.142 118.580 119.800 -0.130 0.000 2.167 1055 Q HA -0.202 4.137 4.340 -0.000 0.000 0.202 1055 Q C 1.843 177.820 176.000 -0.037 0.000 0.970 1055 Q CA 1.636 57.381 55.803 -0.097 0.000 0.855 1055 Q CB -0.150 28.510 28.738 -0.130 0.000 0.911 1055 Q HN 0.455 nan 8.270 nan 0.000 0.438 1056 Y N 1.027 121.289 120.300 -0.064 0.000 2.200 1056 Y HA -0.212 4.338 4.550 -0.001 0.000 0.290 1056 Y C 1.822 177.726 175.900 0.007 0.000 1.137 1056 Y CA 1.302 59.432 58.100 0.050 0.000 1.163 1056 Y CB 0.044 38.528 38.460 0.041 0.000 0.988 1056 Y HN 0.016 nan 8.280 nan 0.000 0.518 1057 L N -0.236 120.970 121.223 -0.029 0.000 2.046 1057 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 1057 L C 2.289 179.052 176.870 -0.179 0.000 1.077 1057 L CA 1.701 56.407 54.840 -0.224 0.000 0.747 1057 L CB -0.600 40.985 42.059 -0.789 0.000 0.896 1057 L HN 0.253 nan 8.230 nan 0.000 0.432 1058 E N -0.463 119.656 120.200 -0.136 0.000 2.085 1058 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 1058 E C 2.080 178.622 176.600 -0.097 0.000 0.994 1058 E CA 1.840 58.240 56.400 0.000 0.000 0.801 1058 E CB -0.102 29.622 29.700 0.040 0.000 0.743 1058 E HN 0.441 nan 8.360 nan 0.000 0.453 1059 T N -0.427 113.999 114.554 -0.214 0.000 2.896 1059 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 1059 T C 1.289 175.675 174.700 -0.524 0.000 1.050 1059 T CA 0.813 62.669 62.100 -0.406 0.000 1.140 1059 T CB -0.001 68.513 68.868 -0.589 0.000 0.877 1059 T HN 0.252 nan 8.240 nan 0.000 0.457 1060 H N -0.347 118.571 119.070 -0.253 0.000 2.652 1060 H HA 0.314 4.870 4.556 -0.000 0.000 0.274 1060 H C 1.745 177.013 175.328 -0.100 0.000 1.021 1060 H CA -0.171 55.748 56.048 -0.214 0.000 1.187 1060 H CB 0.277 29.823 29.762 -0.360 0.000 1.505 1060 H HN 0.154 nan 8.280 nan 0.000 0.530 1061 L N 1.539 122.763 121.223 0.003 0.000 2.017 1061 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 1061 L C 2.175 179.063 176.870 0.031 0.000 1.073 1061 L CA 1.746 56.601 54.840 0.025 0.000 0.745 1061 L CB -0.169 41.916 42.059 0.042 0.000 0.894 1061 L HN -0.012 nan 8.230 nan 0.000 0.432 1062 E N 0.213 120.417 120.200 0.007 0.000 2.058 1062 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 1062 E C 1.927 178.560 176.600 0.055 0.000 0.997 1062 E CA 1.675 58.084 56.400 0.016 0.000 0.801 1062 E CB -0.460 29.232 29.700 -0.015 0.000 0.746 1062 E HN 0.664 nan 8.360 nan 0.000 0.450 1063 D N -0.178 120.258 120.400 0.059 0.000 2.183 1063 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 1063 D C 1.668 178.092 176.300 0.207 0.000 0.969 1063 D CA 0.705 54.770 54.000 0.108 0.000 0.842 1063 D CB 0.290 41.145 40.800 0.093 0.000 0.957 1063 D HN 0.191 nan 8.370 nan 0.000 0.484 1064 L N 0.741 122.035 121.223 0.118 0.000 2.906 1064 L HA 0.076 4.416 4.340 -0.000 0.000 0.255 1064 L C 2.164 178.950 176.870 -0.140 0.000 1.166 1064 L CA -0.069 54.746 54.840 -0.041 0.000 0.977 1064 L CB 0.332 42.363 42.059 -0.046 0.000 1.313 1064 L HN -0.095 nan 8.230 nan 0.000 0.549 1065 Q N 0.012 119.819 119.800 0.011 0.000 2.364 1065 Q HA -0.221 4.118 4.340 -0.000 0.000 0.209 1065 Q C 1.613 177.589 176.000 -0.040 0.000 0.977 1065 Q CA 1.925 57.716 55.803 -0.021 0.000 0.885 1065 Q CB -0.562 28.208 28.738 0.053 0.000 0.941 1065 Q HN 0.727 nan 8.270 nan 0.000 0.464 1066 H N -0.974 118.080 119.070 -0.027 0.000 2.546 1066 H HA 0.110 4.666 4.556 -0.001 0.000 0.277 1066 H C -0.064 175.223 175.328 -0.068 0.000 1.004 1066 H CA 0.885 56.919 56.048 -0.024 0.000 1.231 1066 H CB 0.219 29.977 29.762 -0.005 0.000 1.382 1066 H HN 0.197 nan 8.280 nan 0.000 0.580 1067 D N 0.592 120.583 120.400 -0.682 0.000 2.443 1067 D HA 0.136 4.775 4.640 -0.000 0.000 0.281 1067 D C -1.873 174.149 176.300 -0.462 0.000 1.210 1067 D CA -2.705 50.995 54.000 -0.501 0.000 0.875 1067 D CB 1.022 41.521 40.800 -0.502 0.000 1.125 1067 D HN 0.070 nan 8.370 nan 0.000 0.503 1068 P HA -0.112 nan 4.420 nan 0.000 0.218 1068 P C 1.622 178.561 177.300 -0.601 0.000 1.149 1068 P CA 0.385 63.066 63.100 -0.699 0.000 0.817 1068 P CB 0.605 31.496 31.700 -1.348 0.000 0.785 1069 V N 0.208 119.750 119.914 -0.619 0.000 2.358 1069 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 1069 V C 2.534 178.491 176.094 -0.230 0.000 1.047 1069 V CA 2.531 64.624 62.300 -0.346 0.000 1.035 1069 V CB -1.907 29.773 31.823 -0.238 0.000 0.658 1069 V HN 0.171 nan 8.190 nan 0.000 0.452 1070 T N 0.579 115.002 114.554 -0.218 0.000 2.746 1070 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 1070 T C 1.896 176.514 174.700 -0.136 0.000 1.039 1070 T CA 1.814 63.818 62.100 -0.159 0.000 1.142 1070 T CB -0.348 68.431 68.868 -0.149 0.000 0.866 1070 T HN 0.297 nan 8.240 nan 0.000 0.444 1071 L N 0.899 122.034 121.223 -0.146 0.000 2.017 1071 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 1071 L C 2.145 178.993 176.870 -0.035 0.000 1.073 1071 L CA 1.656 56.468 54.840 -0.047 0.000 0.745 1071 L CB -0.756 41.260 42.059 -0.072 0.000 0.894 1071 L HN 0.242 nan 8.230 nan 0.000 0.432 1072 L N -1.014 120.166 121.223 -0.071 0.000 2.056 1072 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 1072 L C 2.780 179.640 176.870 -0.017 0.000 1.078 1072 L CA 1.122 55.969 54.840 0.011 0.000 0.749 1072 L CB -0.433 41.614 42.059 -0.019 0.000 0.901 1072 L HN 0.225 nan 8.230 nan 0.000 0.433 1073 R N -0.321 120.104 120.500 -0.125 0.000 2.081 1073 R HA -0.194 4.145 4.340 -0.000 0.000 0.235 1073 R C 2.291 178.513 176.300 -0.131 0.000 1.131 1073 R CA 1.495 57.515 56.100 -0.134 0.000 0.960 1073 R CB -0.307 29.910 30.300 -0.138 0.000 0.856 1073 R HN 0.475 nan 8.270 nan 0.000 0.436 1074 Q N -0.162 119.507 119.800 -0.217 0.000 2.167 1074 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 1074 Q C 2.158 177.681 176.000 -0.794 0.000 0.970 1074 Q CA 1.290 56.837 55.803 -0.427 0.000 0.855 1074 Q CB -0.042 28.471 28.738 -0.374 0.000 0.911 1074 Q HN 0.356 nan 8.270 nan 0.000 0.438 1075 A N 0.384 122.808 122.820 -0.661 0.000 1.877 1075 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 1075 A C 1.716 179.182 177.584 -0.197 0.000 1.186 1075 A CA 1.184 52.922 52.037 -0.497 0.000 0.620 1075 A CB -0.702 18.254 19.000 -0.072 0.000 0.822 1075 A HN 0.300 nan 8.150 nan 0.000 0.443 1076 F N -0.137 119.679 119.950 -0.223 0.000 2.186 1076 F HA -0.055 4.472 4.527 -0.001 0.000 0.299 1076 F C 2.080 177.780 175.800 -0.167 0.000 1.090 1076 F CA 1.220 59.135 58.000 -0.142 0.000 1.307 1076 F CB -0.406 38.531 39.000 -0.104 0.000 1.019 1076 F HN 0.083 nan 8.300 nan 0.000 0.489 1077 L N -1.011 120.198 121.223 -0.024 0.000 2.156 1077 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 1077 L C 2.634 179.462 176.870 -0.070 0.000 1.095 1077 L CA 0.868 55.660 54.840 -0.081 0.000 0.770 1077 L CB -0.909 41.110 42.059 -0.066 0.000 0.914 1077 L HN 0.103 nan 8.230 nan 0.000 0.439 1078 A N 0.285 123.026 122.820 -0.132 0.000 1.883 1078 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 1078 A C 2.545 180.056 177.584 -0.121 0.000 1.186 1078 A CA 1.895 53.887 52.037 -0.074 0.000 0.624 1078 A CB -0.738 18.224 19.000 -0.064 0.000 0.822 1078 A HN 0.390 nan 8.150 nan 0.000 0.444 1079 A N 0.062 122.807 122.820 -0.125 0.000 1.877 1079 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 1079 A C 2.095 179.583 177.584 -0.160 0.000 1.186 1079 A CA 1.755 53.704 52.037 -0.147 0.000 0.620 1079 A CB -0.801 18.117 19.000 -0.135 0.000 0.822 1079 A HN 0.698 nan 8.150 nan 0.000 0.443 1080 N N -1.183 117.431 118.700 -0.144 0.000 2.069 1080 N HA -0.245 4.495 4.740 -0.000 0.000 0.191 1080 N C 1.763 177.150 175.510 -0.205 0.000 1.031 1080 N CA 1.644 54.591 53.050 -0.173 0.000 0.852 1080 N CB -0.372 37.988 38.487 -0.212 0.000 1.018 1080 N HN 0.605 nan 8.380 nan 0.000 0.423 1081 H N 0.499 119.500 119.070 -0.116 0.000 2.353 1081 H HA -0.011 4.545 4.556 -0.001 0.000 0.300 1081 H C 2.017 177.258 175.328 -0.145 0.000 1.090 1081 H CA 1.353 57.335 56.048 -0.110 0.000 1.327 1081 H CB -0.383 29.317 29.762 -0.104 0.000 1.383 1081 H HN 0.401 nan 8.280 nan 0.000 0.508 1082 A N 0.699 123.446 122.820 -0.122 0.000 1.972 1082 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 1082 A C 2.645 180.159 177.584 -0.117 0.000 1.169 1082 A CA 1.228 53.125 52.037 -0.233 0.000 0.635 1082 A CB -0.666 17.890 19.000 -0.740 0.000 0.810 1082 A HN 0.317 nan 8.150 nan 0.000 0.446 1083 I N -0.835 119.676 120.570 -0.099 0.000 2.286 1083 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 1083 I C 2.250 178.349 176.117 -0.030 0.000 1.104 1083 I CA 0.730 61.999 61.300 -0.052 0.000 1.397 1083 I CB -0.176 37.795 38.000 -0.049 0.000 1.072 1083 I HN 0.128 nan 8.210 nan 0.000 0.417 1084 V N 0.586 120.481 119.914 -0.032 0.000 2.407 1084 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 1084 V C 2.471 178.573 176.094 0.014 0.000 1.055 1084 V CA 1.606 63.902 62.300 -0.007 0.000 1.049 1084 V CB -0.596 31.222 31.823 -0.009 0.000 0.662 1084 V HN 0.388 nan 8.190 nan 0.000 0.455 1085 E N -0.217 119.995 120.200 0.020 0.000 2.106 1085 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 1085 E C 2.355 178.959 176.600 0.007 0.000 0.984 1085 E CA 0.937 57.346 56.400 0.015 0.000 0.806 1085 E CB -0.223 29.482 29.700 0.007 0.000 0.750 1085 E HN 0.578 nan 8.360 nan 0.000 0.458 1086 Q N 0.523 120.324 119.800 0.002 0.000 2.172 1086 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 1086 Q C 2.112 178.117 176.000 0.007 0.000 0.964 1086 Q CA 0.808 56.615 55.803 0.007 0.000 0.855 1086 Q CB -0.242 28.501 28.738 0.009 0.000 0.918 1086 Q HN 0.453 nan 8.270 nan 0.000 0.444 1087 Q N 0.178 119.981 119.800 0.005 0.000 2.152 1087 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 1087 Q C 1.091 177.096 176.000 0.008 0.000 0.985 1087 Q CA 1.674 57.481 55.803 0.006 0.000 0.863 1087 Q CB -0.285 28.456 28.738 0.004 0.000 0.904 1087 Q HN 0.251 nan 8.270 nan 0.000 0.422 1088 R N 0.608 121.113 120.500 0.009 0.000 2.229 1088 R HA 0.425 4.765 4.340 -0.000 0.000 0.332 1088 R C 0.942 177.246 176.300 0.008 0.000 0.989 1088 R CA 0.540 56.645 56.100 0.009 0.000 0.842 1088 R CB -0.775 nan 30.300 nan 0.000 1.119 1088 R HN 0.376 nan 8.270 nan 0.000 0.456 1089 Q N 1.059 120.864 119.800 0.008 0.000 2.029 1089 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 1089 Q C 1.686 177.691 176.000 0.008 0.000 0.999 1089 Q CA 2.745 58.552 55.803 0.007 0.000 0.857 1089 Q CB -0.797 nan 28.738 nan 0.000 0.926 1089 Q HN 1.630 nan 8.270 nan 0.000 0.415 1090 N N -1.298 117.407 118.700 0.008 0.000 2.390 1090 N HA 0.563 5.302 4.740 -0.000 0.000 0.259 1090 N C 0.167 175.682 175.510 0.010 0.000 1.395 1090 N CA 0.889 53.944 53.050 0.009 0.000 0.852 1090 N CB 0.620 nan 38.487 nan 0.000 1.371 1090 N HN 1.117 nan 8.380 nan 0.000 0.491 1091 S N -0.372 115.334 115.700 0.009 0.000 2.779 1091 S HA 0.861 5.330 4.470 -0.000 0.000 0.293 1091 S C 0.936 175.542 174.600 0.009 0.000 1.150 1091 S CA 0.015 58.221 58.200 0.009 0.000 1.057 1091 S CB 0.420 nan 63.200 nan 0.000 1.021 1091 S HN 1.905 nan 8.310 nan 0.000 0.485 1092 A N 0.563 123.389 122.820 0.010 0.000 3.384 1092 A HA -0.093 4.227 4.320 -0.000 0.000 0.260 1092 A C 1.697 179.288 177.584 0.012 0.000 1.168 1092 A CA 2.118 54.161 52.037 0.011 0.000 1.253 1092 A CB -2.264 nan 19.000 nan 0.000 1.122 1092 A HN 2.196 nan 8.150 nan 0.000 0.934 1093 R N -0.299 120.208 120.500 0.012 0.000 2.320 1093 R HA 0.709 5.049 4.340 -0.000 0.000 0.211 1093 R C 2.411 178.718 176.300 0.012 0.000 0.931 1093 R CA 1.739 57.846 56.100 0.013 0.000 1.071 1093 R CB -1.684 nan 30.300 nan 0.000 1.025 1093 R HN 2.185 nan 8.270 nan 0.000 0.495 1094 A N 2.471 125.298 122.820 0.011 0.000 1.935 1094 A HA -0.328 3.992 4.320 -0.000 0.000 0.224 1094 A C 1.664 179.255 177.584 0.011 0.000 1.324 1094 A CA 2.227 54.271 52.037 0.011 0.000 0.686 1094 A CB -0.329 nan 19.000 nan 0.000 0.837 1094 A HN 0.713 nan 8.150 nan 0.000 0.481 1095 D N -1.137 119.272 120.400 0.014 0.000 2.395 1095 D HA 0.188 4.828 4.640 -0.000 0.000 0.213 1095 D C 0.885 177.196 176.300 0.018 0.000 1.110 1095 D CA 0.205 54.215 54.000 0.018 0.000 0.835 1095 D CB -1.040 39.773 40.800 0.022 0.000 0.965 1095 D HN 0.723 nan 8.370 nan 0.000 0.505 1096 M N -0.220 119.390 119.600 0.015 0.000 2.250 1096 M HA 0.494 4.974 4.480 -0.000 0.000 0.325 1096 M C 0.171 176.479 176.300 0.014 0.000 1.084 1096 M CA 0.396 55.706 55.300 0.017 0.000 1.161 1096 M CB 0.953 33.562 32.600 0.015 0.000 1.481 1096 M HN -0.045 nan 8.290 nan 0.000 0.449 1097 G N 0.422 109.233 108.800 0.018 0.000 2.649 1097 G HA2 0.623 4.582 3.960 -0.000 0.000 0.290 1097 G HA3 0.623 4.582 3.960 -0.000 0.000 0.290 1097 G C -1.803 173.111 174.900 0.023 0.000 1.426 1097 G CA -0.425 44.685 45.100 0.016 0.000 0.794 1097 G HN 0.933 nan 8.290 nan 0.000 0.483 1098 T N -0.993 113.575 114.554 0.024 0.000 2.889 1098 T HA 0.652 5.002 4.350 -0.000 0.000 0.315 1098 T C 0.310 175.038 174.700 0.047 0.000 1.291 1098 T CA 0.356 62.476 62.100 0.034 0.000 1.028 1098 T CB 1.342 70.225 68.868 0.026 0.000 1.235 1098 T HN 1.339 nan 8.240 nan 0.000 0.491 1099 T N 1.139 115.732 114.554 0.065 0.000 2.788 1099 T HA 0.792 5.142 4.350 -0.000 0.000 0.287 1099 T C 0.091 174.848 174.700 0.095 0.000 1.007 1099 T CA -0.266 61.891 62.100 0.096 0.000 1.005 1099 T CB 0.996 69.927 68.868 0.105 0.000 1.012 1099 T HN 1.134 nan 8.240 nan 0.000 0.530 1100 A N 0.682 123.593 122.820 0.152 0.000 2.520 1100 A HA 0.694 5.013 4.320 -0.000 0.000 0.298 1100 A C -0.576 177.181 177.584 0.289 0.000 1.051 1100 A CA -0.734 51.383 52.037 0.134 0.000 0.690 1100 A CB 1.621 20.567 19.000 -0.090 0.000 1.281 1100 A HN 1.758 nan 8.150 nan 0.000 0.402 1101 V N -0.436 119.631 119.914 0.256 0.000 2.656 1101 V HA 0.916 5.036 4.120 -0.000 0.000 0.307 1101 V C -0.684 175.602 176.094 0.320 0.000 1.051 1101 V CA -0.791 61.694 62.300 0.308 0.000 0.893 1101 V CB 1.173 33.111 31.823 0.191 0.000 0.999 1101 V HN 0.853 nan 8.190 nan 0.000 0.426 1102 V N 5.155 125.308 119.914 0.398 0.000 2.760 1102 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 1102 V C -0.452 175.868 176.094 0.378 0.000 1.077 1102 V CA -0.415 62.125 62.300 0.400 0.000 0.910 1102 V CB 2.091 34.191 31.823 0.461 0.000 1.008 1102 V HN 0.871 nan 8.190 nan 0.000 0.424 1103 I N 4.908 125.731 120.570 0.421 0.000 2.378 1103 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 1103 I C -1.015 175.413 176.117 0.518 0.000 0.992 1103 I CA -0.694 60.865 61.300 0.433 0.000 1.154 1103 I CB 1.835 40.068 38.000 0.387 0.000 1.315 1103 I HN 0.400 nan 8.210 nan 0.000 0.448 1104 L N 8.152 129.650 121.223 0.459 0.000 2.305 1104 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 1104 L C -1.039 176.104 176.870 0.455 0.000 1.013 1104 L CA -0.143 54.961 54.840 0.438 0.000 0.819 1104 L CB 1.160 43.420 42.059 0.336 0.000 1.227 1104 L HN 0.441 nan 8.230 nan 0.000 0.417 1105 L N 4.355 125.829 121.223 0.419 0.000 2.334 1105 L HA 0.380 4.720 4.340 -0.000 0.000 0.277 1105 L C 0.038 177.100 176.870 0.320 0.000 1.075 1105 L CA -0.887 54.165 54.840 0.354 0.000 0.804 1105 L CB 1.150 43.413 42.059 0.340 0.000 1.174 1105 L HN 0.703 nan 8.230 nan 0.000 0.438 1106 D N 1.296 121.881 120.400 0.308 0.000 2.371 1106 D HA -0.067 4.573 4.640 -0.000 0.000 0.242 1106 D C 0.693 177.107 176.300 0.190 0.000 1.218 1106 D CA -0.270 53.889 54.000 0.265 0.000 0.945 1106 D CB 0.769 41.734 40.800 0.275 0.000 1.137 1106 D HN 0.574 nan 8.370 nan 0.000 0.464 1107 E N -0.625 119.668 120.200 0.154 0.000 2.085 1107 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 1107 E C 1.646 178.311 176.600 0.108 0.000 0.994 1107 E CA 1.424 57.896 56.400 0.119 0.000 0.801 1107 E CB 0.062 29.819 29.700 0.095 0.000 0.743 1107 E HN 0.390 nan 8.360 nan 0.000 0.453 1108 K N -0.559 119.905 120.400 0.107 0.000 2.211 1108 K HA -0.087 4.232 4.320 -0.000 0.000 0.203 1108 K C 1.155 177.810 176.600 0.092 0.000 1.050 1108 K CA 1.552 57.891 56.287 0.088 0.000 0.945 1108 K CB -0.042 32.505 32.500 0.078 0.000 0.732 1108 K HN 0.232 nan 8.250 nan 0.000 0.451 1109 G N 0.613 109.481 108.800 0.113 0.000 2.175 1109 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.244 1109 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.244 1109 G C 0.011 174.965 174.900 0.090 0.000 0.982 1109 G CA 0.541 45.711 45.100 0.116 0.000 0.641 1109 G HN 0.583 nan 8.290 nan 0.000 0.527 1110 D N -0.899 119.545 120.400 0.073 0.000 2.538 1110 D HA 0.367 5.007 4.640 -0.000 0.000 0.231 1110 D C 0.594 176.908 176.300 0.023 0.000 1.229 1110 D CA -0.235 53.792 54.000 0.044 0.000 0.828 1110 D CB 0.341 41.160 40.800 0.032 0.000 1.035 1110 D HN 0.605 nan 8.370 nan 0.000 0.495 1111 R N 0.476 120.999 120.500 0.038 0.000 2.575 1111 R HA 0.721 5.060 4.340 -0.000 0.000 0.293 1111 R C -1.713 174.586 176.300 -0.002 0.000 0.983 1111 R CA -0.816 55.262 56.100 -0.036 0.000 0.887 1111 R CB 1.652 31.909 30.300 -0.070 0.000 1.184 1111 R HN 0.011 nan 8.270 nan 0.000 0.445 1112 A N 4.499 127.273 122.820 -0.076 0.000 2.273 1112 A HA 0.401 4.720 4.320 -0.000 0.000 0.315 1112 A C -1.583 175.945 177.584 -0.093 0.000 1.256 1112 A CA -0.623 51.426 52.037 0.020 0.000 0.851 1112 A CB 0.223 19.249 19.000 0.042 0.000 1.172 1112 A HN 0.746 nan 8.150 nan 0.000 0.508 1113 W N 2.042 123.409 121.300 0.112 0.000 2.335 1113 W HA 0.467 5.127 4.660 0.000 0.000 0.306 1113 W C -0.280 176.306 176.519 0.112 0.000 1.216 1113 W CA -0.245 57.156 57.345 0.092 0.000 1.237 1113 W CB 1.275 30.787 29.460 0.087 0.000 1.243 1113 W HN 0.588 nan 8.180 nan 0.000 0.493 1114 C N 4.045 123.496 119.300 0.252 0.000 2.281 1114 C HA 0.868 5.327 4.460 -0.000 0.000 0.325 1114 C C 0.428 175.541 174.990 0.205 0.000 1.282 1114 C CA -0.632 58.504 59.018 0.197 0.000 1.640 1114 C CB -0.649 27.144 27.740 0.088 0.000 2.288 1114 C HN 0.675 nan 8.230 nan 0.000 0.507 1115 A N 4.221 127.173 122.820 0.221 0.000 2.393 1115 A HA 0.933 5.253 4.320 -0.000 0.000 0.306 1115 A C -0.697 177.017 177.584 0.217 0.000 1.050 1115 A CA -0.277 51.810 52.037 0.084 0.000 0.724 1115 A CB 1.025 19.972 19.000 -0.088 0.000 1.248 1115 A HN 1.069 nan 8.150 nan 0.000 0.424 1116 H N -0.605 118.427 119.070 -0.064 0.000 3.064 1116 H HA 0.706 5.262 4.556 -0.000 0.000 0.352 1116 H C -2.476 172.934 175.328 0.136 0.000 1.260 1116 H CA -1.014 55.106 56.048 0.120 0.000 1.160 1116 H CB 1.111 30.895 29.762 0.037 0.000 1.879 1116 H HN 0.543 nan 8.280 nan 0.000 0.544 1117 V N 2.049 122.070 119.914 0.178 0.000 2.524 1117 V HA 0.623 4.743 4.120 -0.000 0.000 0.297 1117 V C 0.656 176.885 176.094 0.224 0.000 1.035 1117 V CA 0.481 62.882 62.300 0.167 0.000 0.867 1117 V CB 0.690 32.639 31.823 0.210 0.000 1.004 1117 V HN 1.409 nan 8.190 nan 0.000 0.426 1118 G N 4.892 113.833 108.800 0.234 0.000 2.341 1118 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.196 1118 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.196 1118 G C -0.369 174.594 174.900 0.104 0.000 1.231 1118 G CA 0.188 45.380 45.100 0.154 0.000 1.155 1118 G HN 0.896 nan 8.290 nan 0.000 0.529 1119 D N -0.262 120.178 120.400 0.067 0.000 2.535 1119 D HA 0.373 5.013 4.640 -0.000 0.000 0.229 1119 D C 0.707 177.014 176.300 0.012 0.000 1.238 1119 D CA 0.582 54.592 54.000 0.016 0.000 0.824 1119 D CB 0.144 40.952 40.800 0.014 0.000 1.045 1119 D HN 0.450 nan 8.370 nan 0.000 0.500 1120 S N 0.263 115.989 115.700 0.043 0.000 2.592 1120 S HA 0.473 4.942 4.470 -0.000 0.000 0.271 1120 S C 0.300 174.876 174.600 -0.040 0.000 1.326 1120 S CA -0.478 57.743 58.200 0.036 0.000 1.024 1120 S CB 1.387 64.636 63.200 0.081 0.000 0.921 1120 S HN 0.172 nan 8.310 nan 0.000 0.527 1121 R N 0.675 121.151 120.500 -0.039 0.000 2.803 1121 R HA 0.628 4.967 4.340 -0.000 0.000 0.276 1121 R C -1.037 175.216 176.300 -0.078 0.000 0.978 1121 R CA -0.673 55.335 56.100 -0.153 0.000 0.939 1121 R CB 1.447 31.638 30.300 -0.181 0.000 1.179 1121 R HN 0.499 nan 8.270 nan 0.000 0.472 1122 I N 1.947 122.407 120.570 -0.183 0.000 2.433 1122 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 1122 I C -1.051 174.969 176.117 -0.162 0.000 1.001 1122 I CA -0.640 60.618 61.300 -0.071 0.000 1.119 1122 I CB 1.281 39.259 38.000 -0.037 0.000 1.289 1122 I HN 0.430 nan 8.210 nan 0.000 0.438 1123 Y N 4.631 124.917 120.300 -0.023 0.000 2.524 1123 Y HA 0.628 5.178 4.550 -0.000 0.000 0.344 1123 Y C -0.072 175.840 175.900 0.019 0.000 1.012 1123 Y CA -0.884 57.214 58.100 -0.003 0.000 1.068 1123 Y CB 1.828 40.297 38.460 0.015 0.000 1.249 1123 Y HN 0.373 nan 8.280 nan 0.000 0.468 1124 R N 1.765 122.393 120.500 0.213 0.000 2.599 1124 R HA 0.272 4.612 4.340 -0.000 0.000 0.295 1124 R C -2.127 174.306 176.300 0.220 0.000 0.963 1124 R CA -0.718 55.482 56.100 0.166 0.000 0.883 1124 R CB 1.465 31.810 30.300 0.075 0.000 1.171 1124 R HN 0.926 nan 8.270 nan 0.000 0.450 1125 W N 4.963 126.270 121.300 0.012 0.000 2.632 1125 W HA 0.529 5.188 4.660 -0.001 0.000 0.328 1125 W C -0.958 175.551 176.519 -0.016 0.000 1.044 1125 W CA -0.812 56.529 57.345 -0.007 0.000 1.225 1125 W CB 1.060 30.504 29.460 -0.027 0.000 1.396 1125 W HN 0.520 nan 8.180 nan 0.000 0.499 1126 R N 4.566 124.651 120.500 -0.691 0.000 2.515 1126 R HA 0.405 4.745 4.340 -0.000 0.000 0.278 1126 R C 0.056 175.726 176.300 -1.050 0.000 1.107 1126 R CA 0.162 55.841 56.100 -0.700 0.000 0.945 1126 R CB 1.194 31.318 30.300 -0.293 0.000 1.219 1126 R HN 0.716 nan 8.270 nan 0.000 0.434 1127 K N 2.857 122.630 120.400 -1.045 0.000 3.156 1127 K HA -0.210 4.110 4.320 -0.000 0.000 0.266 1127 K C 0.084 176.300 176.600 -0.640 0.000 0.966 1127 K CA 1.811 57.715 56.287 -0.638 0.000 0.719 1127 K CB -2.524 nan 32.500 nan 0.000 1.333 1127 K HN 1.010 nan 8.250 nan 0.000 0.468 1128 D N -1.866 117.957 120.400 -0.962 0.000 3.090 1128 D HA -0.127 4.513 4.640 -0.000 0.000 0.215 1128 D C -0.367 175.750 176.300 -0.306 0.000 1.140 1128 D CA 1.677 55.488 54.000 -0.315 0.000 0.937 1128 D CB -0.584 40.174 40.800 -0.069 0.000 1.108 1128 D HN 0.884 nan 8.370 nan 0.000 0.420 1129 Q N -0.011 119.445 119.800 -0.573 0.000 2.353 1129 Q HA 0.672 5.012 4.340 -0.000 0.000 0.268 1129 Q C -0.438 175.402 176.000 -0.267 0.000 1.045 1129 Q CA -0.763 54.858 55.803 -0.303 0.000 0.811 1129 Q CB 2.710 31.308 28.738 -0.234 0.000 1.305 1129 Q HN 0.205 nan 8.270 nan 0.000 0.447 1130 L N 1.555 122.757 121.223 -0.036 0.000 2.346 1130 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 1130 L C -0.981 175.960 176.870 0.119 0.000 1.006 1130 L CA -0.143 54.760 54.840 0.105 0.000 0.817 1130 L CB 1.954 44.108 42.059 0.158 0.000 1.272 1130 L HN 0.637 nan 8.230 nan 0.000 0.421 1131 Q N 3.321 123.225 119.800 0.174 0.000 2.304 1131 Q HA 0.338 4.677 4.340 -0.000 0.000 0.270 1131 Q C -1.374 174.712 176.000 0.142 0.000 1.035 1131 Q CA -0.627 55.250 55.803 0.123 0.000 0.781 1131 Q CB 1.778 30.535 28.738 0.032 0.000 1.261 1131 Q HN 0.716 nan 8.270 nan 0.000 0.444 1132 Q N 4.588 124.379 119.800 -0.014 0.000 2.293 1132 Q HA 0.112 4.452 4.340 -0.000 0.000 0.263 1132 Q C 0.258 176.088 176.000 -0.283 0.000 1.002 1132 Q CA -0.162 55.376 55.803 -0.442 0.000 0.910 1132 Q CB 0.716 29.170 28.738 -0.473 0.000 1.185 1132 Q HN 0.747 nan 8.270 nan 0.000 0.401 1133 I N 2.102 122.494 120.570 -0.296 0.000 2.556 1133 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 1133 I C 1.295 177.282 176.117 -0.217 0.000 1.105 1133 I CA 0.810 61.998 61.300 -0.187 0.000 1.436 1133 I CB -1.019 36.906 38.000 -0.127 0.000 1.139 1133 I HN 0.619 nan 8.210 nan 0.000 0.438 1134 T N -0.784 113.566 114.554 -0.340 0.000 2.904 1134 T HA 0.319 4.668 4.350 -0.000 0.000 0.290 1134 T C 0.256 174.728 174.700 -0.381 0.000 1.018 1134 T CA -0.475 61.346 62.100 -0.465 0.000 1.075 1134 T CB 2.037 70.354 68.868 -0.918 0.000 0.986 1134 T HN 0.090 nan 8.240 nan 0.000 0.523 1135 S N 1.248 116.799 115.700 -0.248 0.000 2.429 1135 S HA 0.301 4.770 4.470 -0.000 0.000 0.302 1135 S C -0.634 173.891 174.600 -0.125 0.000 1.115 1135 S CA -0.859 57.262 58.200 -0.131 0.000 1.095 1135 S CB -0.129 63.059 63.200 -0.020 0.000 0.987 1135 S HN 0.686 nan 8.310 nan 0.000 0.474 1136 D N 3.476 123.796 120.400 -0.132 0.000 2.493 1136 D HA 0.035 4.674 4.640 -0.000 0.000 0.240 1136 D C 0.111 176.386 176.300 -0.042 0.000 1.142 1136 D CA 0.688 54.625 54.000 -0.105 0.000 0.872 1136 D CB 0.134 40.897 40.800 -0.061 0.000 1.173 1136 D HN 0.645 nan 8.370 nan 0.000 0.467 1137 H N 0.777 119.862 119.070 0.025 0.000 2.998 1137 H HA 0.259 4.815 4.556 -0.000 0.000 0.241 1137 H C 0.261 175.456 175.328 -0.220 0.000 1.852 1137 H CA -0.456 55.517 56.048 -0.125 0.000 1.419 1137 H CB -0.204 29.468 29.762 -0.150 0.000 1.793 1137 H HN 0.218 nan 8.280 nan 0.000 0.553 1138 T N -2.781 111.709 114.554 -0.107 0.000 2.907 1138 T HA 0.063 4.413 4.350 -0.000 0.000 0.292 1138 T C 0.759 175.346 174.700 -0.187 0.000 1.043 1138 T CA -1.072 60.914 62.100 -0.190 0.000 1.003 1138 T CB 0.992 69.841 68.868 -0.033 0.000 1.084 1138 T HN 0.501 nan 8.240 nan 0.000 0.483 1139 W N 0.501 121.831 121.300 0.050 0.000 2.342 1139 W HA -0.016 4.644 4.660 -0.001 0.000 0.297 1139 W C 2.000 178.540 176.519 0.034 0.000 1.213 1139 W CA -0.036 57.331 57.345 0.037 0.000 1.251 1139 W CB -0.483 28.993 29.460 0.027 0.000 1.136 1139 W HN 0.509 nan 8.180 nan 0.000 0.526 1140 I N 0.540 121.244 120.570 0.224 0.000 2.202 1140 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 1140 I C 2.545 178.718 176.117 0.093 0.000 1.091 1140 I CA 1.667 63.052 61.300 0.142 0.000 1.368 1140 I CB -2.016 36.051 38.000 0.112 0.000 1.058 1140 I HN -0.000 nan 8.210 nan 0.000 0.410 1141 A N 0.625 123.484 122.820 0.065 0.000 1.940 1141 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 1141 A C 2.497 180.111 177.584 0.050 0.000 1.176 1141 A CA 2.556 54.617 52.037 0.040 0.000 0.631 1141 A CB -1.111 17.898 19.000 0.015 0.000 0.814 1141 A HN 0.524 nan 8.150 nan 0.000 0.446 1142 Q N -1.524 118.315 119.800 0.065 0.000 2.152 1142 Q HA 0.281 4.621 4.340 -0.000 0.000 0.206 1142 Q C 1.292 177.346 176.000 0.089 0.000 0.985 1142 Q CA 2.555 58.407 55.803 0.082 0.000 0.863 1142 Q CB -1.265 nan 28.738 nan 0.000 0.904 1142 Q HN 2.598 nan 8.270 nan 0.000 0.422 1161 H N -1.014 118.177 119.070 0.202 0.000 2.162 1161 H HA 0.808 5.364 4.556 -0.000 0.000 0.228 1161 H C 1.982 177.494 175.328 0.306 0.000 0.941 1161 H CA 2.087 58.343 56.048 0.346 0.000 1.213 1161 H CB -0.384 nan 29.762 nan 0.000 1.318 1161 H HN 1.429 nan 8.280 nan 0.000 0.496 1162 V N 0.786 120.851 119.914 0.252 0.000 2.607 1162 V HA 0.421 4.541 4.120 -0.000 0.000 0.228 1162 V C 1.323 177.477 176.094 0.100 0.000 1.106 1162 V CA 0.568 62.972 62.300 0.173 0.000 1.141 1162 V CB -0.513 31.368 31.823 0.097 0.000 0.808 1162 V HN 0.421 nan 8.190 nan 0.000 0.501 1163 L N 1.307 122.567 121.223 0.062 0.000 2.349 1163 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 1163 L C 1.432 178.094 176.870 -0.347 0.000 1.115 1163 L CA 0.458 55.236 54.840 -0.104 0.000 0.820 1163 L CB 1.681 43.725 42.059 -0.024 0.000 1.135 1163 L HN 0.539 nan 8.230 nan 0.000 0.445 1164 S N 0.069 115.318 115.700 -0.752 0.000 2.503 1164 S HA 0.193 4.662 4.470 -0.000 0.000 0.215 1164 S C 0.536 174.846 174.600 -0.484 0.000 1.003 1164 S CA 0.304 57.806 58.200 -1.163 0.000 0.910 1164 S CB 0.243 62.355 63.200 -1.813 0.000 0.790 1164 S HN 0.713 nan 8.310 nan 0.000 0.514 1165 Q N -0.417 119.224 119.800 -0.265 0.000 2.377 1165 Q HA 0.747 5.087 4.340 -0.000 0.000 0.279 1165 Q C -1.191 174.785 176.000 -0.041 0.000 1.049 1165 Q CA -0.663 55.039 55.803 -0.168 0.000 0.825 1165 Q CB 1.539 30.094 28.738 -0.304 0.000 1.401 1165 Q HN 0.569 nan 8.270 nan 0.000 0.404 1166 C N 1.519 120.805 119.300 -0.025 0.000 3.082 1166 C HA 0.788 5.248 4.460 -0.000 0.000 0.324 1166 C C -0.905 174.091 174.990 0.009 0.000 1.210 1166 C CA -0.483 58.543 59.018 0.013 0.000 1.366 1166 C CB 0.814 28.561 27.740 0.013 0.000 1.756 1166 C HN 1.031 nan 8.230 nan 0.000 0.485 1167 L N 3.857 125.095 121.223 0.025 0.000 2.417 1167 L HA 0.512 4.851 4.340 -0.000 0.000 0.268 1167 L C 1.375 178.234 176.870 -0.018 0.000 1.158 1167 L CA 1.134 55.973 54.840 -0.001 0.000 0.819 1167 L CB 0.747 42.802 42.059 -0.007 0.000 1.112 1167 L HN 1.122 nan 8.230 nan 0.000 0.458 1168 G N 1.270 110.045 108.800 -0.041 0.000 2.132 1168 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.228 1168 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.228 1168 G C -0.056 174.823 174.900 -0.035 0.000 1.000 1168 G CA -0.572 44.505 45.100 -0.038 0.000 0.693 1168 G HN 0.431 nan 8.290 nan 0.000 0.515 1169 R N -0.610 119.861 120.500 -0.049 0.000 2.562 1169 R HA 0.673 5.012 4.340 -0.000 0.000 0.298 1169 R C 1.066 177.324 176.300 -0.071 0.000 0.961 1169 R CA 0.170 56.244 56.100 -0.044 0.000 0.881 1169 R CB 1.073 31.355 30.300 -0.030 0.000 1.159 1169 R HN 0.440 nan 8.270 nan 0.000 0.450 1170 E N 1.558 121.728 120.200 -0.050 0.000 2.153 1170 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 1170 E C 1.132 177.703 176.600 -0.048 0.000 0.988 1170 E CA 1.899 58.269 56.400 -0.051 0.000 0.811 1170 E CB -0.606 29.084 29.700 -0.017 0.000 0.746 1170 E HN 0.802 nan 8.360 nan 0.000 0.466 1171 D N 0.089 120.468 120.400 -0.034 0.000 2.519 1171 D HA 0.436 5.076 4.640 -0.000 0.000 0.238 1171 D C 0.637 176.908 176.300 -0.048 0.000 1.192 1171 D CA -0.018 53.965 54.000 -0.030 0.000 0.835 1171 D CB -0.771 nan 40.800 nan 0.000 0.975 1171 D HN 0.372 nan 8.370 nan 0.000 0.490 1172 L N 0.142 121.322 121.223 -0.071 0.000 2.500 1172 L HA 0.474 4.813 4.340 -0.000 0.000 0.272 1172 L C 1.542 178.356 176.870 -0.093 0.000 1.149 1172 L CA 0.820 55.608 54.840 -0.087 0.000 0.897 1172 L CB 0.533 42.533 42.059 -0.097 0.000 1.178 1172 L HN 0.110 nan 8.230 nan 0.000 0.473 1173 S N 4.009 119.642 115.700 -0.112 0.000 2.524 1173 S HA 0.172 4.642 4.470 -0.000 0.000 0.222 1173 S C 0.687 175.198 174.600 -0.147 0.000 1.040 1173 S CA 0.056 58.190 58.200 -0.111 0.000 0.915 1173 S CB 0.106 nan 63.200 nan 0.000 0.831 1173 S HN 0.694 nan 8.310 nan 0.000 0.492 1174 Q N 0.349 120.026 119.800 -0.204 0.000 2.268 1174 Q HA 0.666 5.006 4.340 -0.000 0.000 0.266 1174 Q C -2.160 173.692 176.000 -0.247 0.000 1.006 1174 Q CA -0.520 55.133 55.803 -0.251 0.000 0.824 1174 Q CB 1.389 29.897 28.738 -0.384 0.000 1.306 1174 Q HN 0.341 nan 8.270 nan 0.000 0.424 1175 I N 3.448 123.889 120.570 -0.215 0.000 2.466 1175 I HA 0.282 4.452 4.170 -0.000 0.000 0.279 1175 I C -0.998 174.975 176.117 -0.239 0.000 1.033 1175 I CA -0.771 60.363 61.300 -0.276 0.000 1.123 1175 I CB 1.535 39.322 38.000 -0.356 0.000 1.237 1175 I HN 0.509 nan 8.210 nan 0.000 0.460 1176 D N 7.358 127.632 120.400 -0.210 0.000 2.348 1176 D HA 0.504 5.144 4.640 -0.000 0.000 0.253 1176 D C -0.279 175.987 176.300 -0.057 0.000 1.161 1176 D CA 0.482 54.429 54.000 -0.088 0.000 0.876 1176 D CB 1.295 42.082 40.800 -0.021 0.000 1.160 1176 D HN 0.298 nan 8.370 nan 0.000 0.459 1177 I N 2.314 122.887 120.570 0.004 0.000 2.534 1177 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 1177 I C -0.562 175.649 176.117 0.158 0.000 1.077 1177 I CA -0.739 60.609 61.300 0.080 0.000 1.051 1177 I CB 1.809 39.842 38.000 0.055 0.000 1.234 1177 I HN 0.258 nan 8.210 nan 0.000 0.425 1178 Q N 6.929 126.834 119.800 0.176 0.000 2.377 1178 Q HA 0.633 4.972 4.340 -0.000 0.000 0.279 1178 Q C -3.097 172.848 176.000 -0.091 0.000 1.049 1178 Q CA -1.891 53.958 55.803 0.077 0.000 0.825 1178 Q CB 3.289 32.036 28.738 0.015 0.000 1.401 1178 Q HN 0.187 nan 8.270 nan 0.000 0.404 1179 P HA 0.430 nan 4.420 nan 0.000 0.286 1179 P C -0.838 176.213 177.300 -0.416 0.000 1.261 1179 P CA -0.433 62.171 63.100 -0.827 0.000 0.821 1179 P CB 1.186 32.067 31.700 -1.366 0.000 1.013 1180 I N 1.781 122.139 120.570 -0.354 0.000 2.533 1180 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 1180 I C 0.016 176.026 176.117 -0.178 0.000 1.056 1180 I CA -0.672 60.508 61.300 -0.200 0.000 1.057 1180 I CB 1.738 39.669 38.000 -0.116 0.000 1.240 1180 I HN 0.173 nan 8.210 nan 0.000 0.423 1181 D N 5.855 126.175 120.400 -0.133 0.000 2.304 1181 D HA 0.586 5.225 4.640 -0.000 0.000 0.247 1181 D C -0.183 176.085 176.300 -0.053 0.000 1.089 1181 D CA -0.015 53.932 54.000 -0.089 0.000 0.910 1181 D CB 1.729 42.485 40.800 -0.073 0.000 1.199 1181 D HN 0.281 nan 8.370 nan 0.000 0.426 1182 L N 1.469 122.674 121.223 -0.030 0.000 2.342 1182 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 1182 L C 0.330 177.199 176.870 -0.003 0.000 1.008 1182 L CA -0.920 53.914 54.840 -0.010 0.000 0.818 1182 L CB 1.750 43.813 42.059 0.005 0.000 1.296 1182 L HN 0.075 nan 8.230 nan 0.000 0.427 1183 E N 1.556 121.756 120.200 0.001 0.000 2.244 1183 E HA 0.444 4.794 4.350 -0.000 0.000 0.266 1183 E C -2.486 174.125 176.600 0.017 0.000 0.914 1183 E CA -2.188 54.214 56.400 0.003 0.000 0.794 1183 E CB 1.777 31.471 29.700 -0.010 0.000 1.210 1183 E HN 0.204 nan 8.360 nan 0.000 0.414 1184 P HA 0.031 nan 4.420 nan 0.000 0.264 1184 P C 0.716 178.040 177.300 0.041 0.000 1.183 1184 P CA 1.090 64.208 63.100 0.029 0.000 0.763 1184 P CB 0.380 32.094 31.700 0.023 0.000 0.807 1185 G N 1.710 110.547 108.800 0.062 0.000 2.225 1185 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.254 1185 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.254 1185 G C 0.054 175.058 174.900 0.173 0.000 0.988 1185 G CA -0.187 44.977 45.100 0.107 0.000 0.625 1185 G HN 0.503 nan 8.290 nan 0.000 0.527 1186 D N 0.498 120.972 120.400 0.123 0.000 2.382 1186 D HA 0.585 5.224 4.640 -0.000 0.000 0.240 1186 D C 0.936 177.352 176.300 0.193 0.000 1.146 1186 D CA 0.313 54.412 54.000 0.165 0.000 0.897 1186 D CB 0.571 41.419 40.800 0.080 0.000 1.197 1186 D HN 0.366 nan 8.370 nan 0.000 0.432 1187 R N 0.467 121.141 120.500 0.289 0.000 2.740 1187 R HA 0.632 4.971 4.340 -0.000 0.000 0.282 1187 R C -0.812 175.553 176.300 0.109 0.000 0.969 1187 R CA -0.638 55.542 56.100 0.133 0.000 0.918 1187 R CB 1.412 31.725 30.300 0.022 0.000 1.175 1187 R HN 0.275 nan 8.270 nan 0.000 0.464 1188 L N 2.907 124.135 121.223 0.008 0.000 2.334 1188 L HA 0.605 4.945 4.340 -0.000 0.000 0.276 1188 L C -1.207 175.648 176.870 -0.026 0.000 1.014 1188 L CA -1.065 53.777 54.840 0.004 0.000 0.815 1188 L CB 1.739 43.770 42.059 -0.047 0.000 1.268 1188 L HN 0.351 nan 8.230 nan 0.000 0.428 1189 L N 3.786 125.030 121.223 0.035 0.000 2.381 1189 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 1189 L C -1.403 175.512 176.870 0.076 0.000 0.988 1189 L CA -0.233 54.620 54.840 0.022 0.000 0.824 1189 L CB 1.657 43.731 42.059 0.025 0.000 1.263 1189 L HN 0.346 nan 8.230 nan 0.000 0.410 1190 L N 5.696 126.942 121.223 0.038 0.000 2.307 1190 L HA 0.767 5.107 4.340 -0.000 0.000 0.284 1190 L C -0.394 176.508 176.870 0.052 0.000 1.023 1190 L CA -0.161 54.722 54.840 0.072 0.000 0.810 1190 L CB 1.528 43.648 42.059 0.102 0.000 1.231 1190 L HN 0.860 nan 8.230 nan 0.000 0.423 1191 C N -0.034 119.312 119.300 0.077 0.000 3.086 1191 C HA 0.883 5.343 4.460 -0.000 0.000 0.311 1191 C C 0.279 175.307 174.990 0.064 0.000 1.260 1191 C CA -0.965 58.085 59.018 0.053 0.000 1.426 1191 C CB 1.153 28.928 27.740 0.058 0.000 1.826 1191 C HN 0.885 nan 8.230 nan 0.000 0.474 1192 S N 0.402 116.131 115.700 0.048 0.000 2.645 1192 S HA 0.367 4.837 4.470 -0.000 0.000 0.266 1192 S C 0.792 175.422 174.600 0.050 0.000 1.258 1192 S CA 0.511 58.743 58.200 0.054 0.000 0.990 1192 S CB 0.893 64.125 63.200 0.054 0.000 0.967 1192 S HN 0.986 nan 8.310 nan 0.000 0.556 1193 D N 0.056 120.486 120.400 0.050 0.000 2.378 1193 D HA 0.009 4.649 4.640 -0.000 0.000 0.222 1193 D C 1.604 177.930 176.300 0.043 0.000 0.980 1193 D CA 0.917 54.946 54.000 0.049 0.000 0.907 1193 D CB -1.032 39.796 40.800 0.046 0.000 0.899 1193 D HN 0.691 nan 8.370 nan 0.000 0.527 1194 G N 0.356 109.178 108.800 0.037 0.000 2.498 1194 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 1194 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 1194 G C 1.406 176.317 174.900 0.019 0.000 1.119 1194 G CA 0.677 45.795 45.100 0.030 0.000 0.766 1194 G HN 0.345 nan 8.290 nan 0.000 0.552 1195 L N 1.205 122.434 121.223 0.011 0.000 2.049 1195 L HA 0.076 4.416 4.340 -0.000 0.000 0.203 1195 L C 3.046 179.914 176.870 -0.003 0.000 1.074 1195 L CA 2.466 57.299 54.840 -0.010 0.000 0.749 1195 L CB -0.690 41.355 42.059 -0.024 0.000 0.907 1195 L HN 0.233 nan 8.230 nan 0.000 0.439 1196 T N -4.114 110.457 114.554 0.029 0.000 3.085 1196 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 1196 T C 1.475 176.196 174.700 0.035 0.000 1.127 1196 T CA 0.510 62.635 62.100 0.041 0.000 1.103 1196 T CB -0.305 68.629 68.868 0.111 0.000 0.921 1196 T HN 0.270 nan 8.240 nan 0.000 0.510 1197 E N 0.958 121.182 120.200 0.039 0.000 2.435 1197 E HA 0.039 4.388 4.350 -0.000 0.000 0.195 1197 E C 1.775 178.412 176.600 0.062 0.000 1.029 1197 E CA 0.455 56.885 56.400 0.050 0.000 0.865 1197 E CB 0.131 29.863 29.700 0.054 0.000 0.833 1197 E HN 0.617 nan 8.360 nan 0.000 0.510 1198 E N -0.199 120.027 120.200 0.042 0.000 2.244 1198 E HA 0.167 4.517 4.350 -0.000 0.000 0.196 1198 E C 0.708 177.163 176.600 -0.243 0.000 0.939 1198 E CA 0.183 56.618 56.400 0.059 0.000 0.884 1198 E CB 0.759 30.532 29.700 0.122 0.000 0.850 1198 E HN 0.153 nan 8.360 nan 0.000 0.481 1199 L N 2.280 123.400 121.223 -0.171 0.000 2.322 1199 L HA 0.283 4.623 4.340 -0.000 0.000 0.281 1199 L C 0.561 177.352 176.870 -0.130 0.000 1.014 1199 L CA -0.739 53.978 54.840 -0.204 0.000 0.815 1199 L CB 1.664 43.659 42.059 -0.106 0.000 1.247 1199 L HN -0.025 nan 8.230 nan 0.000 0.421 1200 T N -2.612 111.863 114.554 -0.132 0.000 2.802 1200 T HA 0.031 4.381 4.350 -0.000 0.000 0.305 1200 T C 0.716 175.378 174.700 -0.064 0.000 1.053 1200 T CA -0.567 61.493 62.100 -0.067 0.000 1.058 1200 T CB 1.035 69.871 68.868 -0.053 0.000 0.988 1200 T HN 0.492 nan 8.240 nan 0.000 0.539 1201 D N 0.466 120.847 120.400 -0.032 0.000 2.144 1201 D HA -0.073 4.566 4.640 -0.000 0.000 0.199 1201 D C 1.725 177.996 176.300 -0.049 0.000 0.984 1201 D CA 1.121 55.089 54.000 -0.053 0.000 0.834 1201 D CB -0.342 40.483 40.800 0.041 0.000 0.955 1201 D HN 0.607 nan 8.370 nan 0.000 0.465 1202 D N -0.246 120.136 120.400 -0.029 0.000 2.149 1202 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 1202 D C 2.201 178.468 176.300 -0.054 0.000 0.990 1202 D CA 0.398 54.381 54.000 -0.028 0.000 0.839 1202 D CB -0.173 40.612 40.800 -0.026 0.000 0.948 1202 D HN 0.087 nan 8.370 nan 0.000 0.460 1203 V N 0.874 120.748 119.914 -0.067 0.000 2.323 1203 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 1203 V C 2.497 178.560 176.094 -0.052 0.000 1.041 1203 V CA 0.928 63.179 62.300 -0.082 0.000 1.025 1203 V CB -0.288 31.506 31.823 -0.048 0.000 0.656 1203 V HN 0.180 nan 8.190 nan 0.000 0.451 1204 I N 0.046 120.592 120.570 -0.041 0.000 2.194 1204 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 1204 I C 2.711 178.785 176.117 -0.073 0.000 1.093 1204 I CA 1.951 63.214 61.300 -0.061 0.000 1.355 1204 I CB -0.465 37.394 38.000 -0.235 0.000 1.046 1204 I HN 0.317 nan 8.210 nan 0.000 0.413 1205 S N 0.799 116.477 115.700 -0.036 0.000 2.382 1205 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 1205 S C 1.982 176.606 174.600 0.040 0.000 1.027 1205 S CA 1.290 59.556 58.200 0.110 0.000 0.991 1205 S CB -0.316 62.996 63.200 0.186 0.000 0.823 1205 S HN 0.318 nan 8.310 nan 0.000 0.469 1206 I N -0.059 120.457 120.570 -0.091 0.000 2.252 1206 I HA -0.125 4.044 4.170 -0.000 0.000 0.245 1206 I C 1.918 177.868 176.117 -0.279 0.000 1.102 1206 I CA 1.173 62.357 61.300 -0.194 0.000 1.385 1206 I CB -0.421 37.369 38.000 -0.350 0.000 1.064 1206 I HN 0.298 nan 8.210 nan 0.000 0.414 1207 Y N 0.504 120.712 120.300 -0.153 0.000 2.293 1207 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 1207 Y C 2.238 177.947 175.900 -0.319 0.000 1.137 1207 Y CA 0.973 58.955 58.100 -0.196 0.000 1.202 1207 Y CB -0.628 37.730 38.460 -0.170 0.000 0.990 1207 Y HN 0.085 nan 8.280 nan 0.000 0.537 1208 L N -0.255 120.772 121.223 -0.326 0.000 2.549 1208 L HA -0.151 4.188 4.340 -0.000 0.000 0.229 1208 L C 2.217 178.408 176.870 -1.132 0.000 1.158 1208 L CA 1.295 55.697 54.840 -0.729 0.000 0.842 1208 L CB -0.577 40.912 42.059 -0.950 0.000 0.952 1208 L HN 0.273 nan 8.230 nan 0.000 0.452 1209 S N -1.478 113.776 115.700 -0.742 0.000 2.527 1209 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 1209 S C 0.874 175.319 174.600 -0.258 0.000 0.985 1209 S CA -0.205 57.711 58.200 -0.473 0.000 0.921 1209 S CB -0.160 63.052 63.200 0.021 0.000 0.772 1209 S HN 0.287 nan 8.310 nan 0.000 0.529 1210 E N 3.341 123.401 120.200 -0.234 0.000 2.328 1210 E HA 0.217 4.567 4.350 -0.000 0.000 0.265 1210 E C -1.669 174.843 176.600 -0.146 0.000 1.057 1210 E CA -2.344 53.978 56.400 -0.130 0.000 0.916 1210 E CB 0.818 30.471 29.700 -0.078 0.000 0.993 1210 E HN 0.117 nan 8.360 nan 0.000 0.446 1211 P HA -0.163 nan 4.420 nan 0.000 0.216 1211 P C -0.132 177.126 177.300 -0.070 0.000 1.153 1211 P CA 1.163 64.223 63.100 -0.067 0.000 0.858 1211 P CB 0.057 31.739 31.700 -0.031 0.000 0.789 1212 N N -0.039 118.623 118.700 -0.065 0.000 2.414 1212 N HA 0.045 4.784 4.740 -0.000 0.000 0.256 1212 N C 0.946 176.408 175.510 -0.080 0.000 1.029 1212 N CA -0.155 52.859 53.050 -0.059 0.000 0.948 1212 N CB 1.123 39.584 38.487 -0.044 0.000 1.102 1212 N HN -0.211 nan 8.380 nan 0.000 0.496 1213 V N 2.174 122.038 119.914 -0.083 0.000 2.626 1213 V HA -0.142 3.977 4.120 -0.000 0.000 0.252 1213 V C 1.752 177.787 176.094 -0.097 0.000 1.067 1213 V CA 1.263 63.499 62.300 -0.105 0.000 1.081 1213 V CB -0.755 31.005 31.823 -0.104 0.000 0.686 1213 V HN 0.488 nan 8.190 nan 0.000 0.468 1214 Q N 1.161 120.917 119.800 -0.074 0.000 2.079 1214 Q HA -0.090 4.249 4.340 -0.000 0.000 0.200 1214 Q C 2.486 178.441 176.000 -0.076 0.000 0.974 1214 Q CA 2.415 58.176 55.803 -0.069 0.000 0.840 1214 Q CB -0.485 28.224 28.738 -0.048 0.000 0.898 1214 Q HN 0.651 nan 8.270 nan 0.000 0.430 1215 K N -0.148 120.210 120.400 -0.069 0.000 2.097 1215 K HA 0.023 4.342 4.320 -0.000 0.000 0.205 1215 K C 2.185 178.733 176.600 -0.087 0.000 1.050 1215 K CA 0.887 57.133 56.287 -0.068 0.000 0.938 1215 K CB -0.921 31.549 32.500 -0.049 0.000 0.718 1215 K HN 0.448 nan 8.250 nan 0.000 0.442 1216 A N 1.159 123.918 122.820 -0.100 0.000 1.877 1216 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 1216 A C 2.507 179.998 177.584 -0.155 0.000 1.186 1216 A CA 1.831 53.797 52.037 -0.118 0.000 0.620 1216 A CB -1.010 17.895 19.000 -0.159 0.000 0.822 1216 A HN 0.463 nan 8.150 nan 0.000 0.443 1217 A N -0.068 122.660 122.820 -0.153 0.000 1.883 1217 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 1217 A C 2.527 180.006 177.584 -0.176 0.000 1.186 1217 A CA 2.301 54.237 52.037 -0.168 0.000 0.624 1217 A CB -1.105 17.800 19.000 -0.159 0.000 0.822 1217 A HN 1.103 nan 8.150 nan 0.000 0.444 1218 A N -0.326 122.404 122.820 -0.150 0.000 1.933 1218 A HA 0.176 4.495 4.320 -0.000 0.000 0.218 1218 A C 2.476 179.942 177.584 -0.197 0.000 1.175 1218 A CA 2.060 54.011 52.037 -0.143 0.000 0.628 1218 A CB -0.931 18.008 19.000 -0.103 0.000 0.814 1218 A HN 1.067 nan 8.150 nan 0.000 0.444 1219 A N -0.418 122.256 122.820 -0.243 0.000 1.930 1219 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 1219 A C 2.153 179.301 177.584 -0.727 0.000 1.175 1219 A CA 1.338 53.124 52.037 -0.419 0.000 0.627 1219 A CB -0.520 18.289 19.000 -0.319 0.000 0.815 1219 A HN 0.461 nan 8.150 nan 0.000 0.443 1220 L N -0.677 120.223 121.223 -0.538 0.000 2.017 1220 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 1220 L C 2.555 179.235 176.870 -0.316 0.000 1.073 1220 L CA 1.148 55.712 54.840 -0.459 0.000 0.745 1220 L CB -0.477 41.426 42.059 -0.259 0.000 0.894 1220 L HN 0.249 nan 8.230 nan 0.000 0.432 1221 V N -0.295 119.476 119.914 -0.238 0.000 2.295 1221 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 1221 V C 2.084 178.088 176.094 -0.151 0.000 1.049 1221 V CA 1.899 64.103 62.300 -0.161 0.000 1.024 1221 V CB -0.513 31.231 31.823 -0.131 0.000 0.648 1221 V HN 0.438 nan 8.190 nan 0.000 0.447 1222 D N 0.445 120.734 120.400 -0.186 0.000 2.117 1222 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 1222 D C 2.200 178.417 176.300 -0.139 0.000 0.987 1222 D CA 1.634 55.547 54.000 -0.145 0.000 0.829 1222 D CB -0.340 40.373 40.800 -0.145 0.000 0.961 1222 D HN 0.445 nan 8.370 nan 0.000 0.460 1223 A N 0.943 123.616 122.820 -0.244 0.000 1.930 1223 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 1223 A C 2.306 179.870 177.584 -0.034 0.000 1.175 1223 A CA 1.962 53.914 52.037 -0.141 0.000 0.627 1223 A CB -0.657 18.183 19.000 -0.267 0.000 0.815 1223 A HN 0.221 nan 8.150 nan 0.000 0.443 1224 A N 0.035 122.813 122.820 -0.069 0.000 1.908 1224 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 1224 A C 2.112 179.717 177.584 0.036 0.000 1.181 1224 A CA 1.937 53.971 52.037 -0.005 0.000 0.627 1224 A CB -0.412 18.569 19.000 -0.031 0.000 0.818 1224 A HN 0.563 nan 8.150 nan 0.000 0.445 1225 K N -1.141 119.258 120.400 -0.001 0.000 2.062 1225 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 1225 K C 2.071 178.684 176.600 0.022 0.000 1.051 1225 K CA 1.563 57.855 56.287 0.007 0.000 0.941 1225 K CB -0.451 32.040 32.500 -0.016 0.000 0.719 1225 K HN 0.396 nan 8.250 nan 0.000 0.440 1226 T N 0.070 114.640 114.554 0.026 0.000 2.778 1226 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 1226 T C 1.551 176.290 174.700 0.065 0.000 1.050 1226 T CA 1.672 63.795 62.100 0.040 0.000 1.137 1226 T CB -0.296 68.600 68.868 0.048 0.000 0.860 1226 T HN 0.359 nan 8.240 nan 0.000 0.468 1227 H N -0.696 118.375 119.070 0.000 0.000 2.548 1227 H HA 0.315 4.871 4.556 -0.000 0.000 0.265 1227 H C 1.488 176.819 175.328 0.005 0.000 0.969 1227 H CA 0.997 57.050 56.048 0.008 0.000 1.155 1227 H CB 0.048 29.820 29.762 0.015 0.000 1.394 1227 H HN 0.405 nan 8.280 nan 0.000 0.570 1228 G N -1.659 107.135 108.800 -0.009 0.000 3.302 1228 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 1228 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 1228 G C 1.017 175.923 174.900 0.011 0.000 1.008 1228 G CA -0.285 44.795 45.100 -0.033 0.000 0.852 1228 G HN 0.802 nan 8.290 nan 0.000 0.485 1229 G N 0.249 109.073 108.800 0.040 0.000 2.356 1229 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.296 1229 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.296 1229 G C 0.929 175.843 174.900 0.025 0.000 1.022 1229 G CA 1.393 46.510 45.100 0.028 0.000 0.961 1229 G HN 1.230 nan 8.290 nan 0.000 0.510 1230 R N -1.131 119.389 120.500 0.033 0.000 2.316 1230 R HA 0.187 4.527 4.340 -0.000 0.000 0.202 1230 R C 0.848 177.165 176.300 0.028 0.000 1.029 1230 R CA 1.219 57.335 56.100 0.027 0.000 1.018 1230 R CB -0.148 30.170 30.300 0.030 0.000 0.888 1230 R HN 0.748 nan 8.270 nan 0.000 0.471 1231 D N -1.202 119.216 120.400 0.030 0.000 2.552 1231 D HA 0.251 4.891 4.640 -0.000 0.000 0.239 1231 D C -1.111 175.205 176.300 0.027 0.000 1.139 1231 D CA -0.906 53.112 54.000 0.031 0.000 0.914 1231 D CB 0.915 41.737 40.800 0.036 0.000 1.461 1231 D HN -0.103 nan 8.370 nan 0.000 0.462 1232 N N 0.061 118.779 118.700 0.030 0.000 2.412 1232 N HA 0.189 4.929 4.740 -0.000 0.000 0.254 1232 N C -0.595 174.930 175.510 0.026 0.000 1.232 1232 N CA 0.137 53.206 53.050 0.031 0.000 0.880 1232 N CB 0.912 39.424 38.487 0.041 0.000 1.076 1232 N HN 0.191 nan 8.380 nan 0.000 0.458 1233 V N 1.735 121.658 119.914 0.016 0.000 2.686 1233 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 1233 V C -0.915 175.168 176.094 -0.019 0.000 1.065 1233 V CA -0.283 62.016 62.300 -0.002 0.000 0.894 1233 V CB 2.004 33.817 31.823 -0.017 0.000 1.004 1233 V HN 0.724 nan 8.190 nan 0.000 0.424 1234 T N 5.994 120.531 114.554 -0.028 0.000 2.916 1234 T HA 0.698 5.048 4.350 -0.000 0.000 0.298 1234 T C -0.834 173.798 174.700 -0.112 0.000 1.031 1234 T CA -0.388 61.667 62.100 -0.075 0.000 0.993 1234 T CB 1.589 70.457 68.868 0.001 0.000 1.045 1234 T HN 1.271 nan 8.240 nan 0.000 0.454 1235 V N 0.208 119.991 119.914 -0.217 0.000 2.841 1235 V HA 0.958 5.077 4.120 -0.000 0.000 0.310 1235 V C -1.115 174.803 176.094 -0.293 0.000 1.090 1235 V CA -0.880 61.304 62.300 -0.194 0.000 0.930 1235 V CB 1.942 33.664 31.823 -0.169 0.000 1.014 1235 V HN 0.635 nan 8.190 nan 0.000 0.425 1236 V N 4.138 123.943 119.914 -0.182 0.000 2.531 1236 V HA 0.616 4.736 4.120 -0.000 0.000 0.301 1236 V C -0.357 175.653 176.094 -0.141 0.000 1.034 1236 V CA -0.459 61.744 62.300 -0.161 0.000 0.865 1236 V CB 1.850 33.648 31.823 -0.041 0.000 0.995 1236 V HN 0.838 nan 8.190 nan 0.000 0.424 1237 V N 6.583 126.401 119.914 -0.162 0.000 2.448 1237 V HA 0.565 4.684 4.120 -0.000 0.000 0.295 1237 V C -0.356 175.625 176.094 -0.189 0.000 1.025 1237 V CA -0.404 61.798 62.300 -0.164 0.000 0.859 1237 V CB 1.775 33.500 31.823 -0.163 0.000 0.988 1237 V HN 0.701 nan 8.190 nan 0.000 0.431 1238 I N 3.321 123.765 120.570 -0.211 0.000 2.436 1238 I HA 0.441 4.610 4.170 -0.000 0.000 0.289 1238 I C 0.043 176.077 176.117 -0.138 0.000 1.010 1238 I CA -0.171 60.984 61.300 -0.241 0.000 1.098 1238 I CB 2.105 39.855 38.000 -0.418 0.000 1.266 1238 I HN 0.558 nan 8.210 nan 0.000 0.434 1239 S N 5.157 120.798 115.700 -0.099 0.000 2.433 1239 S HA 0.602 5.072 4.470 -0.000 0.000 0.310 1239 S C -0.115 174.472 174.600 -0.022 0.000 1.097 1239 S CA -0.555 57.618 58.200 -0.046 0.000 1.103 1239 S CB 0.777 63.951 63.200 -0.043 0.000 0.992 1239 S HN 0.310 nan 8.310 nan 0.000 0.469 1240 V N 0.000 119.917 119.914 0.005 0.000 2.409 1240 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1240 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1240 V CB 0.000 31.839 31.823 0.027 0.000 1.184 1240 V HN 0.000 nan 8.190 nan 0.000 0.556