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 3ivk_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDIQMTQSPS SLSASVGDRV TITcRASQSV SSAVAWYQQK PGKAPKLLIY DATA SEQUENCE SASSLYSGVP SRFSGSRSGT DFTLTISSLQ PEDFATYYcQ QSYSFPSTFG DATA SEQUENCE QGTKVEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 D N 2.439 122.856 120.400 0.029 0.000 2.225 2 D HA 0.431 5.071 4.640 -0.000 0.000 0.248 2 D C -0.066 176.248 176.300 0.023 0.000 1.096 2 D CA -0.154 53.863 54.000 0.029 0.000 0.863 2 D CB 0.645 41.463 40.800 0.029 0.000 1.156 2 D HN 0.478 nan 8.370 nan 0.000 0.450 3 I N 2.256 122.837 120.570 0.019 0.000 2.815 3 I HA -0.122 4.048 4.170 -0.000 0.000 0.291 3 I C 0.720 176.835 176.117 -0.003 0.000 1.209 3 I CA 0.295 61.600 61.300 0.007 0.000 1.431 3 I CB 0.286 38.286 38.000 0.001 0.000 1.351 3 I HN 0.054 nan 8.210 nan 0.000 0.585 4 Q N 6.481 126.282 119.800 0.001 0.000 2.306 4 Q HA 0.550 4.889 4.340 -0.000 0.000 0.265 4 Q C -0.803 175.195 176.000 -0.002 0.000 1.022 4 Q CA -0.759 55.048 55.803 0.006 0.000 0.853 4 Q CB 2.570 31.320 28.738 0.020 0.000 1.327 4 Q HN 0.439 nan 8.270 nan 0.000 0.449 5 M N 1.967 121.566 119.600 -0.001 0.000 2.078 5 M HA 0.286 4.766 4.480 -0.000 0.000 0.320 5 M C -0.715 175.608 176.300 0.037 0.000 0.969 5 M CA -0.401 54.896 55.300 -0.005 0.000 0.929 5 M CB 1.093 33.658 32.600 -0.058 0.000 1.504 5 M HN 0.306 nan 8.290 nan 0.000 0.419 6 T N 3.017 117.604 114.554 0.054 0.000 2.811 6 T HA 0.320 4.669 4.350 -0.000 0.000 0.309 6 T C 0.222 174.979 174.700 0.095 0.000 1.005 6 T CA -0.275 61.867 62.100 0.071 0.000 0.955 6 T CB 0.753 69.659 68.868 0.063 0.000 0.970 6 T HN 0.518 nan 8.240 nan 0.000 0.496 7 Q N 2.415 122.280 119.800 0.108 0.000 2.260 7 Q HA 0.575 4.914 4.340 -0.000 0.000 0.242 7 Q C -0.462 175.615 176.000 0.130 0.000 0.932 7 Q CA -0.435 55.457 55.803 0.149 0.000 0.891 7 Q CB 0.753 29.590 28.738 0.165 0.000 1.222 7 Q HN 0.819 nan 8.270 nan 0.000 0.453 8 S N 2.049 117.835 115.700 0.144 0.000 2.565 8 S HA 0.577 5.047 4.470 -0.000 0.000 0.274 8 S C -2.921 171.735 174.600 0.094 0.000 1.144 8 S CA -1.224 57.037 58.200 0.102 0.000 0.849 8 S CB 1.618 64.867 63.200 0.080 0.000 1.103 8 S HN 0.507 nan 8.310 nan 0.000 0.455 9 P HA 0.312 nan 4.420 nan 0.000 0.277 9 P C 1.064 178.403 177.300 0.065 0.000 1.271 9 P CA -0.375 62.761 63.100 0.060 0.000 0.795 9 P CB 0.758 32.486 31.700 0.047 0.000 1.101 10 S N -0.460 115.273 115.700 0.054 0.000 2.368 10 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 10 S C 1.097 175.727 174.600 0.049 0.000 1.029 10 S CA 1.082 59.312 58.200 0.050 0.000 0.988 10 S CB -0.968 62.256 63.200 0.041 0.000 0.838 10 S HN 0.748 nan 8.310 nan 0.000 0.462 11 S N 0.503 116.232 115.700 0.047 0.000 2.715 11 S HA 0.810 5.279 4.470 -0.000 0.000 0.307 11 S C -1.139 173.502 174.600 0.068 0.000 1.119 11 S CA -0.745 57.491 58.200 0.060 0.000 0.937 11 S CB 1.730 64.956 63.200 0.043 0.000 1.150 11 S HN 1.095 nan 8.310 nan 0.000 0.521 12 L N 0.653 121.933 121.223 0.094 0.000 2.787 12 L HA 0.609 4.949 4.340 -0.000 0.000 0.260 12 L C -1.346 175.611 176.870 0.146 0.000 0.921 12 L CA -0.047 54.851 54.840 0.096 0.000 0.984 12 L CB 1.545 43.645 42.059 0.069 0.000 1.519 12 L HN 1.006 nan 8.230 nan 0.000 0.452 13 S N 3.178 118.972 115.700 0.156 0.000 2.482 13 S HA 1.059 5.529 4.470 -0.000 0.000 0.303 13 S C -0.281 174.434 174.600 0.192 0.000 1.091 13 S CA -0.049 58.285 58.200 0.224 0.000 1.057 13 S CB 1.837 65.207 63.200 0.283 0.000 1.031 13 S HN 1.524 nan 8.310 nan 0.000 0.485 14 A N 1.825 124.795 122.820 0.249 0.000 2.593 14 A HA 0.894 5.213 4.320 -0.000 0.000 0.290 14 A C -0.529 177.212 177.584 0.261 0.000 1.126 14 A CA -0.883 51.261 52.037 0.179 0.000 0.695 14 A CB 1.275 20.322 19.000 0.079 0.000 1.290 14 A HN 0.801 nan 8.150 nan 0.000 0.414 15 S N -0.632 115.165 115.700 0.161 0.000 2.621 15 S HA 0.592 5.062 4.470 -0.000 0.000 0.302 15 S C -0.076 174.607 174.600 0.137 0.000 1.093 15 S CA -0.635 57.672 58.200 0.178 0.000 1.017 15 S CB 1.592 64.842 63.200 0.084 0.000 1.077 15 S HN 0.807 nan 8.310 nan 0.000 0.517 16 V N 2.082 122.096 119.914 0.167 0.000 2.720 16 V HA 0.325 4.445 4.120 -0.000 0.000 0.307 16 V C 1.564 177.665 176.094 0.010 0.000 1.071 16 V CA 1.886 64.230 62.300 0.074 0.000 1.199 16 V CB -0.131 31.750 31.823 0.096 0.000 0.900 16 V HN 1.321 nan 8.190 nan 0.000 0.494 17 G N 3.839 112.617 108.800 -0.037 0.000 2.358 17 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.224 17 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.224 17 G C 0.035 174.897 174.900 -0.064 0.000 1.073 17 G CA 0.074 45.146 45.100 -0.046 0.000 0.635 17 G HN 0.696 nan 8.290 nan 0.000 0.509 18 D N 1.032 121.399 120.400 -0.055 0.000 2.548 18 D HA 0.298 4.937 4.640 -0.000 0.000 0.231 18 D C 1.026 177.261 176.300 -0.107 0.000 1.142 18 D CA 0.345 54.306 54.000 -0.063 0.000 0.866 18 D CB 0.401 41.176 40.800 -0.042 0.000 1.190 18 D HN 0.629 nan 8.370 nan 0.000 0.469 19 R N 2.049 122.489 120.500 -0.100 0.000 2.196 19 R HA 0.346 4.685 4.340 -0.000 0.000 0.340 19 R C -1.261 174.959 176.300 -0.134 0.000 1.043 19 R CA -0.525 55.498 56.100 -0.129 0.000 0.883 19 R CB 0.308 30.544 30.300 -0.107 0.000 1.078 19 R HN 0.133 nan 8.270 nan 0.000 0.462 20 V N 3.855 123.659 119.914 -0.184 0.000 2.532 20 V HA 0.397 4.516 4.120 -0.000 0.000 0.295 20 V C -0.038 175.933 176.094 -0.205 0.000 1.041 20 V CA -0.435 61.756 62.300 -0.182 0.000 0.926 20 V CB 2.063 33.752 31.823 -0.223 0.000 0.992 20 V HN 0.834 nan 8.190 nan 0.000 0.457 21 T N 5.454 119.909 114.554 -0.164 0.000 2.879 21 T HA 0.637 4.987 4.350 -0.000 0.000 0.290 21 T C -0.633 173.981 174.700 -0.143 0.000 0.993 21 T CA -0.167 61.834 62.100 -0.166 0.000 0.975 21 T CB 0.924 69.726 68.868 -0.110 0.000 0.981 21 T HN 0.381 nan 8.240 nan 0.000 0.439 22 I N 2.717 123.166 120.570 -0.203 0.000 2.474 22 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 22 I C 0.065 176.184 176.117 0.004 0.000 1.005 22 I CA -0.742 60.493 61.300 -0.107 0.000 1.113 22 I CB 2.256 40.158 38.000 -0.164 0.000 1.289 22 I HN 0.491 nan 8.210 nan 0.000 0.436 23 T N 3.801 118.450 114.554 0.159 0.000 2.885 23 T HA 0.435 4.785 4.350 -0.000 0.000 0.285 23 T C -1.110 173.798 174.700 0.347 0.000 1.019 23 T CA -0.524 61.719 62.100 0.238 0.000 1.010 23 T CB 1.926 70.872 68.868 0.130 0.000 1.022 23 T HN 0.651 nan 8.240 nan 0.000 0.466 24 c N 3.248 122.074 118.600 0.378 0.000 2.607 24 c HA 0.566 5.136 4.570 -0.000 0.000 0.350 24 c C -0.966 173.275 174.090 0.251 0.000 1.101 24 c CA -0.747 55.748 56.329 0.277 0.000 1.282 24 c CB 0.133 42.754 42.510 0.185 0.000 1.825 24 c HN 0.944 nan 8.230 nan 0.000 0.460 25 R N 4.377 124.976 120.500 0.165 0.000 2.295 25 R HA 0.659 4.999 4.340 -0.000 0.000 0.324 25 R C -0.068 176.302 176.300 0.116 0.000 0.968 25 R CA -0.248 55.938 56.100 0.143 0.000 0.837 25 R CB 1.538 31.890 30.300 0.087 0.000 1.133 25 R HN 0.800 nan 8.270 nan 0.000 0.450 26 A N 1.684 124.594 122.820 0.151 0.000 2.401 26 A HA 0.138 4.458 4.320 -0.000 0.000 0.259 26 A C 1.229 178.843 177.584 0.049 0.000 1.103 26 A CA -0.451 51.635 52.037 0.082 0.000 0.789 26 A CB 0.577 19.638 19.000 0.103 0.000 1.035 26 A HN 0.892 nan 8.150 nan 0.000 0.491 27 S N 1.024 116.739 115.700 0.025 0.000 2.595 27 S HA 0.103 4.573 4.470 -0.000 0.000 0.235 27 S C 0.431 175.038 174.600 0.012 0.000 0.974 27 S CA 0.808 59.020 58.200 0.020 0.000 0.942 27 S CB -0.676 62.535 63.200 0.018 0.000 0.766 27 S HN 1.100 nan 8.310 nan 0.000 0.536 28 Q N -0.971 118.832 119.800 0.005 0.000 2.791 28 Q HA 0.406 4.746 4.340 -0.000 0.000 0.280 28 Q C -0.905 175.067 176.000 -0.047 0.000 0.928 28 Q CA -0.742 55.054 55.803 -0.011 0.000 0.819 28 Q CB 0.310 29.047 28.738 -0.002 0.000 1.552 28 Q HN 0.003 nan 8.270 nan 0.000 0.410 29 S N -0.051 115.603 115.700 -0.076 0.000 2.599 29 S HA 0.071 4.541 4.470 -0.000 0.000 0.303 29 S C 0.184 174.561 174.600 -0.371 0.000 1.267 29 S CA 0.491 58.598 58.200 -0.155 0.000 1.055 29 S CB 0.256 63.364 63.200 -0.154 0.000 0.790 29 S HN 0.513 nan 8.310 nan 0.000 0.500 30 V N 4.512 124.192 119.914 -0.391 0.000 3.252 30 V HA 0.185 4.305 4.120 -0.000 0.000 0.320 30 V C 0.964 176.700 176.094 -0.597 0.000 1.459 30 V CA 0.566 62.475 62.300 -0.652 0.000 1.095 30 V CB -0.805 30.854 31.823 -0.274 0.000 0.997 30 V HN 1.156 nan 8.190 nan 0.000 0.469 31 S N 1.472 116.917 115.700 -0.425 0.000 4.137 31 S HA -0.367 4.103 4.470 -0.000 0.000 0.550 31 S C 1.309 175.962 174.600 0.088 0.000 1.887 31 S CA 2.271 60.408 58.200 -0.106 0.000 4.230 31 S CB -1.238 61.959 63.200 -0.005 0.000 0.378 31 S HN 0.578 nan 8.310 nan 0.000 0.490 32 S N 0.825 116.583 115.700 0.096 0.000 2.819 32 S HA 0.590 5.059 4.470 -0.000 0.000 0.249 32 S C 0.155 174.766 174.600 0.018 0.000 1.030 32 S CA 0.396 58.679 58.200 0.139 0.000 1.052 32 S CB 0.941 64.221 63.200 0.133 0.000 1.017 32 S HN 1.087 nan 8.310 nan 0.000 0.576 33 A N 2.043 124.856 122.820 -0.012 0.000 3.046 33 A HA 0.487 4.807 4.320 -0.000 0.000 0.259 33 A C 0.044 177.506 177.584 -0.204 0.000 1.843 33 A CA 0.073 52.085 52.037 -0.042 0.000 1.451 33 A CB -0.669 18.360 19.000 0.048 0.000 1.025 33 A HN 0.224 nan 8.150 nan 0.000 0.625 34 V N 0.221 119.970 119.914 -0.275 0.000 2.656 34 V HA 0.789 4.908 4.120 -0.000 0.000 0.307 34 V C 0.306 176.236 176.094 -0.273 0.000 1.051 34 V CA -0.252 61.785 62.300 -0.440 0.000 0.893 34 V CB 1.601 32.910 31.823 -0.855 0.000 0.999 34 V HN 0.775 nan 8.190 nan 0.000 0.426 35 A N 3.079 125.708 122.820 -0.318 0.000 2.423 35 A HA 0.942 5.262 4.320 -0.000 0.000 0.304 35 A C -1.915 175.427 177.584 -0.403 0.000 1.104 35 A CA -0.606 51.275 52.037 -0.260 0.000 0.757 35 A CB 1.378 20.236 19.000 -0.237 0.000 1.313 35 A HN 0.791 nan 8.150 nan 0.000 0.423 36 W N -0.472 120.646 121.300 -0.303 0.000 2.761 36 W HA 0.690 5.350 4.660 -0.000 0.000 0.340 36 W C -1.285 175.016 176.519 -0.363 0.000 1.072 36 W CA 0.071 57.339 57.345 -0.128 0.000 1.215 36 W CB 1.731 31.206 29.460 0.025 0.000 1.420 36 W HN 0.615 nan 8.180 nan 0.000 0.519 37 Y N 0.863 121.463 120.300 0.499 0.000 2.512 37 Y HA 0.350 4.899 4.550 -0.001 0.000 0.348 37 Y C -0.120 175.968 175.900 0.314 0.000 0.990 37 Y CA -1.371 56.929 58.100 0.334 0.000 1.033 37 Y CB 2.134 40.753 38.460 0.265 0.000 1.259 37 Y HN 0.276 nan 8.280 nan 0.000 0.461 38 Q N 2.599 122.551 119.800 0.253 0.000 2.274 38 Q HA 0.446 4.786 4.340 -0.000 0.000 0.260 38 Q C -1.458 174.539 176.000 -0.005 0.000 0.974 38 Q CA -0.728 55.012 55.803 -0.104 0.000 0.876 38 Q CB 1.969 30.607 28.738 -0.167 0.000 1.297 38 Q HN 0.814 nan 8.270 nan 0.000 0.446 39 Q N 2.650 122.410 119.800 -0.066 0.000 2.359 39 Q HA 0.431 4.770 4.340 -0.000 0.000 0.274 39 Q C -1.706 174.290 176.000 -0.007 0.000 1.074 39 Q CA -0.641 55.178 55.803 0.028 0.000 0.810 39 Q CB 1.970 30.798 28.738 0.149 0.000 1.342 39 Q HN 0.548 nan 8.270 nan 0.000 0.427 40 K N 2.960 123.367 120.400 0.012 0.000 2.318 40 K HA 0.492 4.812 4.320 -0.000 0.000 0.249 40 K C -2.643 173.976 176.600 0.031 0.000 0.942 40 K CA -2.105 54.197 56.287 0.025 0.000 0.808 40 K CB 1.740 34.258 32.500 0.029 0.000 1.189 40 K HN 0.407 nan 8.250 nan 0.000 0.428 41 P HA -0.145 nan 4.420 nan 0.000 0.257 41 P C 0.307 177.621 177.300 0.022 0.000 1.153 41 P CA 1.279 64.401 63.100 0.035 0.000 0.762 41 P CB 0.003 31.726 31.700 0.039 0.000 0.743 42 G N 2.249 111.057 108.800 0.014 0.000 2.338 42 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.296 42 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.296 42 G C -0.203 174.696 174.900 -0.001 0.000 1.040 42 G CA 0.084 45.185 45.100 0.002 0.000 1.004 42 G HN 0.587 nan 8.290 nan 0.000 0.509 43 K N -0.889 119.508 120.400 -0.005 0.000 2.546 43 K HA 0.670 4.990 4.320 -0.000 0.000 0.264 43 K C 0.324 176.912 176.600 -0.019 0.000 0.937 43 K CA -0.471 55.812 56.287 -0.006 0.000 0.833 43 K CB 1.918 34.422 32.500 0.007 0.000 1.378 43 K HN 0.771 nan 8.250 nan 0.000 0.432 44 A N 2.801 125.608 122.820 -0.022 0.000 2.561 44 A HA 0.230 4.549 4.320 -0.000 0.000 0.234 44 A C -2.234 175.334 177.584 -0.025 0.000 1.055 44 A CA -0.414 51.600 52.037 -0.038 0.000 0.756 44 A CB -0.690 18.294 19.000 -0.027 0.000 0.986 44 A HN 0.300 nan 8.150 nan 0.000 0.505 45 P HA 0.307 nan 4.420 nan 0.000 0.272 45 P C -0.632 176.715 177.300 0.079 0.000 1.230 45 P CA -0.026 63.069 63.100 -0.009 0.000 0.788 45 P CB 0.510 32.122 31.700 -0.146 0.000 0.949 46 K N 1.127 121.627 120.400 0.167 0.000 2.378 46 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 46 K C -0.902 175.851 176.600 0.256 0.000 0.931 46 K CA -1.067 55.329 56.287 0.181 0.000 0.794 46 K CB 1.572 34.133 32.500 0.101 0.000 1.181 46 K HN 0.254 nan 8.250 nan 0.000 0.425 47 L N 4.317 125.649 121.223 0.182 0.000 2.410 47 L HA 0.128 4.468 4.340 -0.000 0.000 0.273 47 L C -0.003 176.874 176.870 0.011 0.000 1.152 47 L CA 0.686 55.485 54.840 -0.067 0.000 0.855 47 L CB 0.222 42.074 42.059 -0.345 0.000 1.129 47 L HN 0.766 nan 8.230 nan 0.000 0.463 48 L N 4.869 126.065 121.223 -0.045 0.000 2.588 48 L HA 0.335 4.675 4.340 -0.000 0.000 0.194 48 L C -0.114 176.825 176.870 0.115 0.000 1.070 48 L CA -0.109 54.741 54.840 0.016 0.000 0.852 48 L CB 0.124 42.145 42.059 -0.063 0.000 1.199 48 L HN 0.407 nan 8.230 nan 0.000 0.486 49 I N -0.202 120.432 120.570 0.106 0.000 2.608 49 I HA 0.330 4.500 4.170 -0.000 0.000 0.295 49 I C -1.039 175.148 176.117 0.116 0.000 1.049 49 I CA -0.692 60.687 61.300 0.132 0.000 1.063 49 I CB 1.712 39.844 38.000 0.221 0.000 1.248 49 I HN 0.049 nan 8.210 nan 0.000 0.424 50 Y N 0.897 121.223 120.300 0.043 0.000 2.581 50 Y HA 0.580 5.130 4.550 -0.000 0.000 0.345 50 Y C 0.609 176.529 175.900 0.033 0.000 1.036 50 Y CA -1.423 56.671 58.100 -0.010 0.000 1.042 50 Y CB 1.480 39.923 38.460 -0.029 0.000 1.289 50 Y HN 0.571 nan 8.280 nan 0.000 0.471 51 S N 0.676 116.461 115.700 0.141 0.000 3.587 51 S HA -0.114 4.356 4.470 -0.000 0.000 0.337 51 S C 0.925 175.537 174.600 0.020 0.000 1.119 51 S CA 1.703 59.950 58.200 0.078 0.000 0.976 51 S CB -1.783 61.489 63.200 0.120 0.000 0.922 51 S HN 2.261 nan 8.310 nan 0.000 0.503 52 A N -1.389 121.453 122.820 0.036 0.000 3.244 52 A HA -0.273 4.047 4.320 -0.000 0.000 0.233 52 A C 1.547 179.234 177.584 0.171 0.000 0.701 52 A CA 1.982 54.117 52.037 0.162 0.000 1.381 52 A CB -2.135 17.024 19.000 0.265 0.000 1.208 52 A HN 2.071 nan 8.150 nan 0.000 0.685 53 S N -1.813 113.902 115.700 0.025 0.000 2.733 53 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 53 S C 0.257 174.786 174.600 -0.119 0.000 1.062 53 S CA 1.123 59.320 58.200 -0.005 0.000 1.256 53 S CB -0.016 63.192 63.200 0.013 0.000 1.187 53 S HN 1.174 nan 8.310 nan 0.000 0.666 54 S N 2.977 118.486 115.700 -0.318 0.000 2.505 54 S HA 0.490 4.960 4.470 -0.000 0.000 0.276 54 S C -0.427 173.930 174.600 -0.404 0.000 1.274 54 S CA -0.413 57.468 58.200 -0.531 0.000 1.053 54 S CB 0.772 63.235 63.200 -1.229 0.000 0.919 54 S HN 0.529 nan 8.310 nan 0.000 0.490 55 L N 5.812 126.960 121.223 -0.126 0.000 2.361 55 L HA 0.320 4.659 4.340 -0.000 0.000 0.278 55 L C -0.476 176.523 176.870 0.216 0.000 1.113 55 L CA -0.316 54.552 54.840 0.047 0.000 0.849 55 L CB -0.292 41.801 42.059 0.056 0.000 1.155 55 L HN 0.631 nan 8.230 nan 0.000 0.452 56 Y N 4.252 124.663 120.300 0.185 0.000 2.411 56 Y HA 0.194 4.744 4.550 -0.000 0.000 0.333 56 Y C 0.822 176.809 175.900 0.145 0.000 1.186 56 Y CA 0.134 58.401 58.100 0.278 0.000 1.381 56 Y CB 0.696 39.273 38.460 0.195 0.000 1.273 56 Y HN 0.812 nan 8.280 nan 0.000 0.546 57 S N 3.753 119.147 115.700 -0.509 0.000 2.558 57 S HA 0.339 4.808 4.470 -0.000 0.000 0.288 57 S C 1.168 175.434 174.600 -0.557 0.000 1.318 57 S CA 0.954 58.878 58.200 -0.461 0.000 1.056 57 S CB -0.498 62.465 63.200 -0.395 0.000 0.853 57 S HN 1.632 nan 8.310 nan 0.000 0.505 58 G N 2.811 111.462 108.800 -0.248 0.000 2.299 58 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 58 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 58 G C 0.167 175.024 174.900 -0.072 0.000 1.027 58 G CA 0.069 45.075 45.100 -0.157 0.000 0.619 58 G HN 1.074 nan 8.290 nan 0.000 0.513 59 V N 3.246 123.123 119.914 -0.062 0.000 2.614 59 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 59 V C -1.291 174.846 176.094 0.072 0.000 1.049 59 V CA -1.031 61.273 62.300 0.006 0.000 1.038 59 V CB 1.148 32.974 31.823 0.004 0.000 0.980 59 V HN 0.205 nan 8.190 nan 0.000 0.481 60 P HA 0.046 nan 4.420 nan 0.000 0.265 60 P C 0.765 178.192 177.300 0.212 0.000 1.193 60 P CA 0.126 63.341 63.100 0.192 0.000 0.765 60 P CB 0.514 32.387 31.700 0.288 0.000 0.823 61 S N 3.539 119.305 115.700 0.109 0.000 2.515 61 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 61 S C 1.569 176.194 174.600 0.041 0.000 0.987 61 S CA 0.360 58.604 58.200 0.073 0.000 0.936 61 S CB -0.637 62.583 63.200 0.032 0.000 0.766 61 S HN 0.544 nan 8.310 nan 0.000 0.528 62 R N -0.082 120.423 120.500 0.008 0.000 2.152 62 R HA 0.060 4.400 4.340 -0.000 0.000 0.232 62 R C -0.134 176.041 176.300 -0.209 0.000 1.117 62 R CA 0.494 56.516 56.100 -0.131 0.000 0.981 62 R CB -0.730 29.438 30.300 -0.220 0.000 0.870 62 R HN 0.405 nan 8.270 nan 0.000 0.451 63 F N 2.095 122.010 119.950 -0.058 0.000 2.429 63 F HA 0.200 4.726 4.527 -0.000 0.000 0.348 63 F C 0.622 176.371 175.800 -0.084 0.000 1.109 63 F CA 0.328 58.280 58.000 -0.081 0.000 1.232 63 F CB 1.302 40.282 39.000 -0.033 0.000 1.157 63 F HN 0.168 nan 8.300 nan 0.000 0.564 64 S N 0.471 116.200 115.700 0.049 0.000 2.615 64 S HA 0.890 5.360 4.470 -0.000 0.000 0.269 64 S C -0.752 173.802 174.600 -0.077 0.000 1.161 64 S CA -0.866 57.326 58.200 -0.013 0.000 0.817 64 S CB 1.588 64.760 63.200 -0.046 0.000 1.131 64 S HN 0.948 nan 8.310 nan 0.000 0.467 65 G N 0.088 108.864 108.800 -0.040 0.000 2.667 65 G HA2 0.725 4.685 3.960 -0.000 0.000 0.298 65 G HA3 0.725 4.685 3.960 -0.000 0.000 0.298 65 G C -0.923 174.001 174.900 0.041 0.000 1.377 65 G CA -0.338 44.755 45.100 -0.012 0.000 0.964 65 G HN 1.493 nan 8.290 nan 0.000 0.493 66 S N 0.295 116.043 115.700 0.079 0.000 2.588 66 S HA 0.805 5.274 4.470 -0.000 0.000 0.275 66 S C -0.880 173.763 174.600 0.070 0.000 1.130 66 S CA -0.980 57.251 58.200 0.052 0.000 0.855 66 S CB 2.551 65.746 63.200 -0.008 0.000 1.116 66 S HN 0.877 nan 8.310 nan 0.000 0.472 67 R N 0.945 121.432 120.500 -0.022 0.000 2.483 67 R HA 0.534 4.874 4.340 -0.000 0.000 0.303 67 R C -1.463 174.691 176.300 -0.243 0.000 0.987 67 R CA -0.224 55.741 56.100 -0.224 0.000 0.881 67 R CB 1.693 31.912 30.300 -0.136 0.000 1.177 67 R HN 0.704 nan 8.270 nan 0.000 0.451 68 S N 3.257 118.771 115.700 -0.309 0.000 2.520 68 S HA 0.514 4.983 4.470 -0.000 0.000 0.324 68 S C 0.659 175.094 174.600 -0.275 0.000 1.069 68 S CA 0.649 58.717 58.200 -0.220 0.000 1.121 68 S CB 0.909 64.023 63.200 -0.142 0.000 0.971 68 S HN 1.007 nan 8.310 nan 0.000 0.463 69 G N 4.210 112.876 108.800 -0.223 0.000 2.620 69 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.315 69 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.315 69 G C 0.861 175.602 174.900 -0.267 0.000 1.179 69 G CA 1.085 46.073 45.100 -0.186 0.000 0.971 69 G HN 1.569 nan 8.290 nan 0.000 0.544 70 T N -1.537 112.895 114.554 -0.204 0.000 3.134 70 T HA 0.475 4.825 4.350 -0.000 0.000 0.260 70 T C -0.183 174.425 174.700 -0.153 0.000 1.027 70 T CA 0.850 62.885 62.100 -0.109 0.000 0.913 70 T CB 0.372 69.246 68.868 0.009 0.000 1.046 70 T HN 0.421 nan 8.240 nan 0.000 0.553 71 D N 1.294 121.458 120.400 -0.392 0.000 2.217 71 D HA 0.522 5.161 4.640 -0.000 0.000 0.243 71 D C -1.112 174.890 176.300 -0.497 0.000 1.054 71 D CA -0.428 53.427 54.000 -0.242 0.000 0.838 71 D CB 1.200 41.934 40.800 -0.111 0.000 1.162 71 D HN 0.250 nan 8.370 nan 0.000 0.472 72 F N 0.606 120.628 119.950 0.120 0.000 2.518 72 F HA 0.368 4.895 4.527 -0.000 0.000 0.323 72 F C 0.566 176.586 175.800 0.366 0.000 1.129 72 F CA -0.825 57.308 58.000 0.221 0.000 0.920 72 F CB 2.124 41.251 39.000 0.212 0.000 1.160 72 F HN 0.032 nan 8.300 nan 0.000 0.440 73 T N 1.485 116.261 114.554 0.369 0.000 2.861 73 T HA 0.715 5.065 4.350 -0.000 0.000 0.287 73 T C -1.303 173.301 174.700 -0.160 0.000 1.003 73 T CA -0.793 61.392 62.100 0.142 0.000 0.977 73 T CB 1.722 70.600 68.868 0.015 0.000 0.996 73 T HN 0.538 nan 8.240 nan 0.000 0.448 74 L N 2.592 123.404 121.223 -0.685 0.000 2.282 74 L HA 0.758 5.098 4.340 -0.000 0.000 0.288 74 L C -0.344 176.216 176.870 -0.518 0.000 1.033 74 L CA 0.246 54.539 54.840 -0.912 0.000 0.807 74 L CB 1.665 42.642 42.059 -1.804 0.000 1.209 74 L HN 0.926 nan 8.230 nan 0.000 0.423 75 T N 5.804 120.151 114.554 -0.346 0.000 2.912 75 T HA 0.638 4.987 4.350 -0.000 0.000 0.288 75 T C -0.505 174.002 174.700 -0.321 0.000 1.030 75 T CA -0.248 61.680 62.100 -0.286 0.000 1.020 75 T CB 1.279 70.027 68.868 -0.199 0.000 1.056 75 T HN 0.469 nan 8.240 nan 0.000 0.480 76 I N 2.321 122.669 120.570 -0.371 0.000 2.466 76 I HA 0.187 4.357 4.170 -0.000 0.000 0.279 76 I C 1.270 177.185 176.117 -0.337 0.000 1.033 76 I CA -0.455 60.550 61.300 -0.493 0.000 1.123 76 I CB 1.742 39.357 38.000 -0.642 0.000 1.237 76 I HN 0.632 nan 8.210 nan 0.000 0.460 77 S N 2.795 118.332 115.700 -0.271 0.000 2.390 77 S HA -0.216 4.254 4.470 -0.000 0.000 0.234 77 S C 0.982 175.475 174.600 -0.178 0.000 1.063 77 S CA 1.674 59.763 58.200 -0.184 0.000 1.108 77 S CB -0.114 62.999 63.200 -0.145 0.000 0.975 77 S HN 0.665 nan 8.310 nan 0.000 0.442 78 S N 0.434 116.010 115.700 -0.208 0.000 2.620 78 S HA 0.449 4.919 4.470 -0.000 0.000 0.244 78 S C -0.811 173.666 174.600 -0.204 0.000 1.192 78 S CA -0.740 57.360 58.200 -0.166 0.000 1.148 78 S CB 0.377 63.507 63.200 -0.117 0.000 1.106 78 S HN 0.264 nan 8.310 nan 0.000 0.474 79 L N 4.653 125.744 121.223 -0.220 0.000 2.525 79 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 79 L C 0.029 176.778 176.870 -0.202 0.000 1.218 79 L CA 1.309 55.982 54.840 -0.277 0.000 0.878 79 L CB 0.449 42.319 42.059 -0.314 0.000 1.127 79 L HN 0.610 nan 8.230 nan 0.000 0.492 80 Q N 5.625 125.305 119.800 -0.199 0.000 2.351 80 Q HA 0.390 4.730 4.340 -0.000 0.000 0.273 80 Q C -1.854 174.123 176.000 -0.040 0.000 1.077 80 Q CA -1.966 53.791 55.803 -0.077 0.000 0.843 80 Q CB 1.244 29.965 28.738 -0.028 0.000 1.367 80 Q HN 0.347 nan 8.270 nan 0.000 0.449 81 P HA -0.188 nan 4.420 nan 0.000 0.217 81 P C 0.159 177.613 177.300 0.257 0.000 1.148 81 P CA 1.483 64.740 63.100 0.262 0.000 0.828 81 P CB 0.434 32.242 31.700 0.180 0.000 0.783 82 E N -1.068 119.223 120.200 0.152 0.000 2.478 82 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 82 E C 1.191 177.896 176.600 0.175 0.000 1.046 82 E CA 0.711 57.207 56.400 0.159 0.000 0.870 82 E CB -0.752 29.028 29.700 0.133 0.000 0.818 82 E HN 0.343 nan 8.360 nan 0.000 0.527 83 D N -0.011 120.452 120.400 0.105 0.000 2.333 83 D HA -0.024 4.616 4.640 -0.000 0.000 0.208 83 D C -0.206 176.164 176.300 0.116 0.000 0.984 83 D CA 0.175 54.257 54.000 0.137 0.000 0.873 83 D CB -0.057 40.730 40.800 -0.020 0.000 0.935 83 D HN 0.149 nan 8.370 nan 0.000 0.521 84 F N 1.484 121.542 119.950 0.180 0.000 2.571 84 F HA 0.295 4.822 4.527 -0.000 0.000 0.390 84 F C 1.065 176.948 175.800 0.138 0.000 1.043 84 F CA -0.002 58.094 58.000 0.160 0.000 1.164 84 F CB 0.089 39.149 39.000 0.100 0.000 1.049 84 F HN -0.107 nan 8.300 nan 0.000 0.552 85 A N 1.932 124.927 122.820 0.293 0.000 2.428 85 A HA 0.701 5.020 4.320 -0.000 0.000 0.304 85 A C -0.873 176.731 177.584 0.033 0.000 1.085 85 A CA -0.926 51.162 52.037 0.085 0.000 0.605 85 A CB 0.463 19.410 19.000 -0.089 0.000 1.393 85 A HN 0.368 nan 8.150 nan 0.000 0.541 86 T N 0.301 114.770 114.554 -0.142 0.000 2.888 86 T HA 0.716 5.066 4.350 -0.000 0.000 0.284 86 T C -1.470 173.008 174.700 -0.370 0.000 1.017 86 T CA 0.083 62.107 62.100 -0.127 0.000 1.022 86 T CB 0.801 69.611 68.868 -0.096 0.000 1.013 86 T HN 0.420 nan 8.240 nan 0.000 0.465 87 Y N 0.391 120.629 120.300 -0.102 0.000 2.499 87 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 87 Y C -0.948 174.927 175.900 -0.041 0.000 0.987 87 Y CA -1.176 56.974 58.100 0.084 0.000 1.044 87 Y CB 1.640 40.223 38.460 0.206 0.000 1.245 87 Y HN 0.589 nan 8.280 nan 0.000 0.461 88 Y N 1.071 121.703 120.300 0.554 0.000 2.373 88 Y HA 0.498 5.048 4.550 -0.000 0.000 0.336 88 Y C -0.093 175.994 175.900 0.312 0.000 0.979 88 Y CA -1.460 56.893 58.100 0.421 0.000 1.080 88 Y CB 1.328 39.986 38.460 0.331 0.000 1.190 88 Y HN 0.768 nan 8.280 nan 0.000 0.446 89 c N 1.761 120.308 118.600 -0.087 0.000 2.534 89 c HA 0.707 5.277 4.570 -0.000 0.000 0.385 89 c C -0.250 173.688 174.090 -0.252 0.000 1.264 89 c CA -0.554 55.273 56.329 -0.837 0.000 2.342 89 c CB 0.862 42.570 42.510 -1.337 0.000 2.564 89 c HN 0.906 nan 8.230 nan 0.000 0.603 90 Q N 1.456 121.027 119.800 -0.382 0.000 2.315 90 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 90 Q C -1.450 174.278 176.000 -0.453 0.000 1.053 90 Q CA -0.155 55.376 55.803 -0.453 0.000 0.817 90 Q CB 2.135 30.538 28.738 -0.558 0.000 1.326 90 Q HN 0.946 nan 8.270 nan 0.000 0.423 91 Q N 0.799 120.338 119.800 -0.435 0.000 2.282 91 Q HA 0.569 4.908 4.340 -0.000 0.000 0.260 91 Q C -1.136 174.674 176.000 -0.316 0.000 0.964 91 Q CA -0.347 55.244 55.803 -0.354 0.000 0.880 91 Q CB 2.111 30.676 28.738 -0.288 0.000 1.286 91 Q HN 0.387 nan 8.270 nan 0.000 0.445 92 S N 2.324 117.871 115.700 -0.254 0.000 2.835 92 S HA 0.132 4.602 4.470 -0.000 0.000 0.248 92 S C -0.744 173.715 174.600 -0.234 0.000 1.070 92 S CA -0.425 57.602 58.200 -0.289 0.000 1.090 92 S CB -0.268 62.789 63.200 -0.238 0.000 0.978 92 S HN 0.710 nan 8.310 nan 0.000 0.510 93 Y N 1.885 122.012 120.300 -0.289 0.000 2.397 93 Y HA 0.400 4.950 4.550 0.000 0.000 0.292 93 Y C 0.819 176.580 175.900 -0.233 0.000 1.115 93 Y CA 0.703 58.675 58.100 -0.212 0.000 1.208 93 Y CB 0.345 38.716 38.460 -0.148 0.000 1.046 93 Y HN 0.364 nan 8.280 nan 0.000 0.552 94 S N -0.949 114.607 115.700 -0.239 0.000 2.556 94 S HA 0.481 4.950 4.470 -0.000 0.000 0.271 94 S C -1.408 172.995 174.600 -0.328 0.000 1.135 94 S CA -0.742 57.305 58.200 -0.256 0.000 0.858 94 S CB 0.256 63.443 63.200 -0.023 0.000 1.114 94 S HN 0.045 nan 8.310 nan 0.000 0.468 95 F N 3.343 123.261 119.950 -0.053 0.000 2.399 95 F HA 0.524 5.051 4.527 -0.000 0.000 0.334 95 F C -1.324 174.461 175.800 -0.025 0.000 1.097 95 F CA -1.450 56.524 58.000 -0.042 0.000 1.076 95 F CB 1.005 39.978 39.000 -0.045 0.000 1.162 95 F HN 0.453 nan 8.300 nan 0.000 0.495 96 P HA 0.186 nan 4.420 nan 0.000 0.274 96 P C -0.660 176.672 177.300 0.053 0.000 1.237 96 P CA -0.368 62.854 63.100 0.202 0.000 0.793 96 P CB 1.104 32.874 31.700 0.118 0.000 0.977 97 S N 0.063 115.775 115.700 0.020 0.000 2.608 97 S HA 0.497 4.967 4.470 -0.000 0.000 0.261 97 S C 0.193 174.726 174.600 -0.111 0.000 1.314 97 S CA 0.033 58.146 58.200 -0.144 0.000 0.992 97 S CB 0.214 63.290 63.200 -0.207 0.000 0.935 97 S HN 0.799 nan 8.310 nan 0.000 0.564 98 T N -0.223 114.202 114.554 -0.215 0.000 2.982 98 T HA 0.629 4.979 4.350 -0.000 0.000 0.321 98 T C -1.149 173.397 174.700 -0.255 0.000 1.229 98 T CA -0.656 61.370 62.100 -0.124 0.000 1.044 98 T CB 0.390 69.229 68.868 -0.048 0.000 1.184 98 T HN 0.242 nan 8.240 nan 0.000 0.477 99 F N 0.875 120.800 119.950 -0.041 0.000 2.432 99 F HA 0.710 5.236 4.527 -0.000 0.000 0.329 99 F C 1.421 177.238 175.800 0.028 0.000 1.076 99 F CA -0.323 57.666 58.000 -0.018 0.000 1.018 99 F CB 1.367 40.350 39.000 -0.028 0.000 1.201 99 F HN 1.016 nan 8.300 nan 0.000 0.489 100 G N 0.605 109.549 108.800 0.239 0.000 2.636 100 G HA2 0.199 4.159 3.960 -0.000 0.000 0.246 100 G HA3 0.199 4.159 3.960 -0.000 0.000 0.246 100 G C 0.445 175.506 174.900 0.269 0.000 1.216 100 G CA -0.547 44.663 45.100 0.184 0.000 0.854 100 G HN 0.612 nan 8.290 nan 0.000 0.572 101 Q N -0.002 119.909 119.800 0.185 0.000 2.291 101 Q HA 0.136 4.476 4.340 -0.000 0.000 0.206 101 Q C 1.150 177.248 176.000 0.164 0.000 0.976 101 Q CA 0.907 56.816 55.803 0.177 0.000 0.875 101 Q CB -0.851 27.956 28.738 0.115 0.000 0.927 101 Q HN 1.720 nan 8.270 nan 0.000 0.450 102 G N -0.183 108.657 108.800 0.068 0.000 2.674 102 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.686 102 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.686 102 G C -1.030 173.811 174.900 -0.099 0.000 1.195 102 G CA -0.426 44.511 45.100 -0.272 0.000 0.776 102 G HN 0.081 nan 8.290 nan 0.000 0.654 103 T N 1.631 116.139 114.554 -0.076 0.000 2.847 103 T HA 0.515 4.865 4.350 -0.000 0.000 0.291 103 T C 0.158 174.916 174.700 0.098 0.000 0.998 103 T CA -0.558 61.578 62.100 0.059 0.000 0.967 103 T CB 1.548 70.497 68.868 0.134 0.000 0.954 103 T HN 0.678 nan 8.240 nan 0.000 0.441 104 K N 3.113 123.566 120.400 0.089 0.000 2.285 104 K HA 0.466 4.786 4.320 -0.000 0.000 0.286 104 K C -0.616 176.099 176.600 0.193 0.000 1.072 104 K CA -0.440 55.926 56.287 0.133 0.000 0.913 104 K CB 0.489 33.051 32.500 0.103 0.000 1.067 104 K HN 0.321 nan 8.250 nan 0.000 0.479 105 V N 5.375 125.454 119.914 0.274 0.000 2.368 105 V HA 0.152 4.272 4.120 -0.000 0.000 0.266 105 V C -0.128 176.229 176.094 0.438 0.000 1.045 105 V CA -0.334 62.140 62.300 0.290 0.000 0.899 105 V CB 0.800 32.768 31.823 0.242 0.000 1.006 105 V HN 0.830 nan 8.190 nan 0.000 0.470 106 E N 3.960 124.399 120.200 0.398 0.000 2.243 106 E HA 0.570 4.920 4.350 -0.000 0.000 0.260 106 E C -0.739 176.066 176.600 0.342 0.000 0.985 106 E CA -0.974 55.641 56.400 0.358 0.000 0.858 106 E CB 2.264 32.135 29.700 0.285 0.000 1.210 106 E HN 0.511 nan 8.360 nan 0.000 0.411 107 I N 1.870 122.372 120.570 -0.113 0.000 2.416 107 I HA 0.092 4.262 4.170 -0.000 0.000 0.288 107 I C 0.447 176.561 176.117 -0.004 0.000 1.051 107 I CA -0.099 61.026 61.300 -0.291 0.000 1.375 107 I CB 0.384 37.994 38.000 -0.649 0.000 1.407 107 I HN 0.257 nan 8.210 nan 0.000 0.516 108 K N 7.683 128.126 120.400 0.071 0.000 2.237 108 K HA 0.467 4.786 4.320 -0.000 0.000 0.270 108 K C -0.285 176.197 176.600 -0.196 0.000 1.015 108 K CA -0.388 55.925 56.287 0.043 0.000 0.949 108 K CB 0.793 33.353 32.500 0.101 0.000 0.976 108 K HN 0.774 nan 8.250 nan 0.000 0.472 109 R N 0.245 120.475 120.500 -0.450 0.000 2.733 109 R HA 0.223 4.563 4.340 -0.000 0.000 0.272 109 R C -1.196 174.859 176.300 -0.408 0.000 1.029 109 R CA -0.894 54.922 56.100 -0.473 0.000 0.888 109 R CB 0.521 30.445 30.300 -0.627 0.000 1.251 109 R HN 0.673 nan 8.270 nan 0.000 0.464 110 T N -0.435 113.992 114.554 -0.212 0.000 2.932 110 T HA 0.192 4.541 4.350 -0.000 0.000 0.312 110 T C 0.731 175.432 174.700 0.003 0.000 1.071 110 T CA -0.620 61.439 62.100 -0.068 0.000 1.128 110 T CB 0.816 69.664 68.868 -0.034 0.000 0.984 110 T HN 0.350 nan 8.240 nan 0.000 0.549 111 V N 2.125 122.119 119.914 0.132 0.000 2.901 111 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 111 V C 0.803 177.027 176.094 0.216 0.000 1.084 111 V CA 0.561 63.013 62.300 0.254 0.000 1.184 111 V CB 0.184 32.106 31.823 0.166 0.000 0.941 111 V HN 1.305 nan 8.190 nan 0.000 0.493 112 A N 4.183 127.204 122.820 0.335 0.000 2.402 112 A HA 0.800 5.119 4.320 -0.000 0.000 0.291 112 A C -0.170 177.644 177.584 0.384 0.000 1.051 112 A CA -0.103 52.099 52.037 0.275 0.000 0.716 112 A CB 1.245 20.374 19.000 0.216 0.000 1.223 112 A HN 1.379 nan 8.150 nan 0.000 0.425 113 A N 4.074 127.065 122.820 0.284 0.000 2.407 113 A HA 0.706 5.026 4.320 -0.000 0.000 0.248 113 A C -2.228 175.472 177.584 0.194 0.000 1.082 113 A CA -1.152 51.070 52.037 0.308 0.000 0.785 113 A CB -0.305 18.791 19.000 0.160 0.000 1.020 113 A HN 0.587 nan 8.150 nan 0.000 0.489 114 P HA 0.218 nan 4.420 nan 0.000 0.278 114 P C -0.418 176.827 177.300 -0.092 0.000 1.238 114 P CA -0.178 62.901 63.100 -0.036 0.000 0.794 114 P CB 1.021 32.491 31.700 -0.383 0.000 0.955 115 S N 0.727 116.363 115.700 -0.107 0.000 2.584 115 S HA 0.354 4.824 4.470 -0.000 0.000 0.273 115 S C 0.048 174.284 174.600 -0.607 0.000 1.311 115 S CA -0.463 57.533 58.200 -0.340 0.000 1.034 115 S CB 0.504 63.544 63.200 -0.267 0.000 0.939 115 S HN 0.256 nan 8.310 nan 0.000 0.513 116 V N 3.902 123.319 119.914 -0.829 0.000 2.443 116 V HA 0.501 4.621 4.120 -0.000 0.000 0.293 116 V C -1.260 174.396 176.094 -0.730 0.000 1.021 116 V CA -0.564 61.349 62.300 -0.646 0.000 0.848 116 V CB 0.542 32.156 31.823 -0.347 0.000 0.998 116 V HN 0.726 nan 8.190 nan 0.000 0.424 117 F N 4.539 124.447 119.950 -0.069 0.000 2.522 117 F HA 0.724 5.251 4.527 -0.000 0.000 0.324 117 F C -0.103 175.560 175.800 -0.229 0.000 1.077 117 F CA -1.091 56.800 58.000 -0.182 0.000 0.944 117 F CB 1.942 40.825 39.000 -0.196 0.000 1.175 117 F HN 0.306 nan 8.300 nan 0.000 0.468 118 I N 2.186 122.633 120.570 -0.205 0.000 2.533 118 I HA 0.542 4.711 4.170 -0.000 0.000 0.290 118 I C -1.837 174.027 176.117 -0.421 0.000 1.056 118 I CA -0.649 60.579 61.300 -0.121 0.000 1.057 118 I CB 1.403 39.468 38.000 0.108 0.000 1.240 118 I HN 0.427 nan 8.210 nan 0.000 0.423 119 F N 7.692 127.663 119.950 0.035 0.000 2.493 119 F HA 0.595 5.122 4.527 -0.000 0.000 0.329 119 F C -2.308 173.344 175.800 -0.248 0.000 1.126 119 F CA -2.163 55.771 58.000 -0.110 0.000 0.937 119 F CB 1.404 40.378 39.000 -0.043 0.000 1.146 119 F HN 0.241 nan 8.300 nan 0.000 0.442 120 P HA 0.279 nan 4.420 nan 0.000 0.278 120 P C -2.615 174.577 177.300 -0.181 0.000 1.258 120 P CA -1.731 61.067 63.100 -0.503 0.000 0.811 120 P CB 0.053 31.245 31.700 -0.848 0.000 1.063 121 P HA 0.014 nan 4.420 nan 0.000 0.268 121 P C -0.188 177.030 177.300 -0.136 0.000 1.205 121 P CA 0.196 63.159 63.100 -0.228 0.000 0.771 121 P CB 0.183 31.600 31.700 -0.472 0.000 0.858 122 S N 1.078 116.715 115.700 -0.105 0.000 2.585 122 S HA 0.089 4.558 4.470 -0.000 0.000 0.273 122 S C 0.953 175.523 174.600 -0.049 0.000 1.339 122 S CA -0.497 57.666 58.200 -0.062 0.000 1.028 122 S CB 0.535 63.700 63.200 -0.058 0.000 0.906 122 S HN 0.393 nan 8.310 nan 0.000 0.528 123 D N 0.982 121.371 120.400 -0.018 0.000 2.149 123 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 123 D C 1.719 178.011 176.300 -0.014 0.000 0.990 123 D CA 1.501 55.501 54.000 -0.001 0.000 0.839 123 D CB -0.195 40.612 40.800 0.013 0.000 0.948 123 D HN 0.870 nan 8.370 nan 0.000 0.460 124 E N 0.758 120.945 120.200 -0.023 0.000 2.021 124 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 124 E C 2.042 178.620 176.600 -0.037 0.000 1.015 124 E CA 1.241 57.625 56.400 -0.026 0.000 0.824 124 E CB -0.065 29.616 29.700 -0.031 0.000 0.762 124 E HN 0.196 nan 8.360 nan 0.000 0.454 125 Q N 0.061 119.828 119.800 -0.055 0.000 2.297 125 Q HA -0.182 4.157 4.340 -0.000 0.000 0.208 125 Q C 2.237 178.193 176.000 -0.072 0.000 0.981 125 Q CA 0.877 56.638 55.803 -0.071 0.000 0.876 125 Q CB 0.023 28.702 28.738 -0.099 0.000 0.921 125 Q HN 0.403 nan 8.270 nan 0.000 0.446 126 L N 0.293 121.479 121.223 -0.062 0.000 2.049 126 L HA -0.161 4.178 4.340 -0.000 0.000 0.203 126 L C 2.613 179.475 176.870 -0.013 0.000 1.074 126 L CA 1.405 56.220 54.840 -0.042 0.000 0.749 126 L CB -0.575 41.479 42.059 -0.009 0.000 0.907 126 L HN 0.207 nan 8.230 nan 0.000 0.439 127 K N -0.157 120.239 120.400 -0.006 0.000 2.242 127 K HA -0.274 4.046 4.320 -0.000 0.000 0.206 127 K C 2.184 178.780 176.600 -0.007 0.000 1.045 127 K CA 1.948 58.234 56.287 -0.001 0.000 0.930 127 K CB -0.119 32.379 32.500 -0.002 0.000 0.726 127 K HN 0.143 nan 8.250 nan 0.000 0.462 128 S N -1.430 114.258 115.700 -0.018 0.000 2.371 128 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 128 S C 1.381 175.971 174.600 -0.017 0.000 1.029 128 S CA 1.662 59.850 58.200 -0.021 0.000 0.978 128 S CB -0.142 63.039 63.200 -0.031 0.000 0.833 128 S HN 0.732 nan 8.310 nan 0.000 0.466 129 G N -0.559 108.229 108.800 -0.020 0.000 2.738 129 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.195 129 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.195 129 G C 0.244 175.132 174.900 -0.020 0.000 1.001 129 G CA 0.244 45.337 45.100 -0.012 0.000 0.759 129 G HN 0.998 nan 8.290 nan 0.000 0.494 130 T N -1.484 113.044 114.554 -0.044 0.000 2.916 130 T HA 0.881 5.231 4.350 -0.000 0.000 0.292 130 T C -0.455 174.171 174.700 -0.124 0.000 1.064 130 T CA 0.030 62.091 62.100 -0.065 0.000 1.011 130 T CB 2.475 71.306 68.868 -0.061 0.000 1.152 130 T HN 1.690 nan 8.240 nan 0.000 0.510 131 A N 1.132 123.848 122.820 -0.174 0.000 2.359 131 A HA 0.733 5.052 4.320 -0.000 0.000 0.303 131 A C -0.317 177.092 177.584 -0.291 0.000 1.066 131 A CA -0.779 51.063 52.037 -0.325 0.000 0.730 131 A CB 1.382 20.025 19.000 -0.595 0.000 1.211 131 A HN 0.747 nan 8.150 nan 0.000 0.439 132 S N 0.930 116.470 115.700 -0.267 0.000 2.449 132 S HA 0.577 5.047 4.470 -0.000 0.000 0.310 132 S C -0.419 174.055 174.600 -0.210 0.000 1.096 132 S CA -0.460 57.612 58.200 -0.213 0.000 1.095 132 S CB 1.429 64.545 63.200 -0.140 0.000 1.007 132 S HN 0.627 nan 8.310 nan 0.000 0.474 133 V N 4.100 123.878 119.914 -0.227 0.000 2.384 133 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 133 V C -0.278 175.848 176.094 0.055 0.000 1.020 133 V CA -0.668 61.565 62.300 -0.112 0.000 0.850 133 V CB 1.443 33.154 31.823 -0.187 0.000 0.987 133 V HN 0.654 nan 8.190 nan 0.000 0.436 134 V N 4.098 124.167 119.914 0.259 0.000 2.435 134 V HA 0.421 4.541 4.120 -0.000 0.000 0.290 134 V C -0.081 176.351 176.094 0.562 0.000 1.030 134 V CA -0.455 62.075 62.300 0.383 0.000 0.881 134 V CB 1.690 33.669 31.823 0.259 0.000 0.983 134 V HN 1.015 nan 8.190 nan 0.000 0.445 135 c N 7.421 126.344 118.600 0.540 0.000 2.340 135 c HA 0.766 5.335 4.570 -0.000 0.000 0.323 135 c C -0.705 173.525 174.090 0.233 0.000 1.260 135 c CA -0.646 55.869 56.329 0.310 0.000 1.464 135 c CB 0.294 42.800 42.510 -0.008 0.000 2.156 135 c HN 0.846 nan 8.230 nan 0.000 0.476 136 L N 7.678 129.049 121.223 0.246 0.000 2.298 136 L HA 0.630 4.969 4.340 -0.000 0.000 0.284 136 L C -0.877 176.070 176.870 0.128 0.000 1.013 136 L CA -0.154 54.848 54.840 0.269 0.000 0.824 136 L CB 1.056 43.410 42.059 0.491 0.000 1.221 136 L HN 0.664 nan 8.230 nan 0.000 0.418 137 L N 5.116 126.373 121.223 0.057 0.000 2.257 137 L HA 0.467 4.807 4.340 -0.000 0.000 0.290 137 L C -0.257 176.723 176.870 0.184 0.000 1.044 137 L CA -0.353 54.449 54.840 -0.062 0.000 0.810 137 L CB 0.945 42.791 42.059 -0.356 0.000 1.193 137 L HN 0.641 nan 8.230 nan 0.000 0.425 138 N N 3.570 122.393 118.700 0.206 0.000 2.321 138 N HA 0.263 5.003 4.740 -0.000 0.000 0.299 138 N C -0.646 175.066 175.510 0.337 0.000 1.048 138 N CA -0.435 52.812 53.050 0.327 0.000 0.836 138 N CB 1.023 39.751 38.487 0.402 0.000 1.269 138 N HN 0.407 nan 8.380 nan 0.000 0.486 139 N N 1.725 120.596 118.700 0.286 0.000 2.586 139 N HA -0.220 4.519 4.740 -0.000 0.000 0.282 139 N C -1.425 174.220 175.510 0.225 0.000 1.171 139 N CA 1.041 54.189 53.050 0.164 0.000 0.733 139 N CB -1.364 37.200 38.487 0.128 0.000 0.910 139 N HN 0.522 nan 8.380 nan 0.000 0.548 140 F N -0.762 119.234 119.950 0.077 0.000 2.626 140 F HA 0.812 5.339 4.527 -0.000 0.000 0.311 140 F C -1.053 174.870 175.800 0.204 0.000 1.088 140 F CA -1.279 56.759 58.000 0.063 0.000 0.949 140 F CB 1.538 40.452 39.000 -0.143 0.000 1.322 140 F HN 0.067 nan 8.300 nan 0.000 0.461 141 Y N 2.307 122.764 120.300 0.261 0.000 2.521 141 Y HA 0.546 5.095 4.550 -0.000 0.000 0.328 141 Y C -2.915 173.282 175.900 0.496 0.000 1.151 141 Y CA -1.877 56.385 58.100 0.269 0.000 1.054 141 Y CB 2.630 41.158 38.460 0.113 0.000 1.338 141 Y HN 0.554 nan 8.280 nan 0.000 0.453 142 P HA 0.157 nan 4.420 nan 0.000 0.307 142 P C 0.091 177.290 177.300 -0.169 0.000 1.306 142 P CA 0.071 62.673 63.100 -0.830 0.000 0.742 142 P CB 1.060 32.450 31.700 -0.517 0.000 1.349 143 R N -0.366 119.940 120.500 -0.323 0.000 2.075 143 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 143 R C 0.092 176.383 176.300 -0.016 0.000 1.114 143 R CA 0.837 56.710 56.100 -0.379 0.000 0.972 143 R CB -0.548 29.261 30.300 -0.818 0.000 0.869 143 R HN 0.397 nan 8.270 nan 0.000 0.437 144 E N 0.850 121.039 120.200 -0.018 0.000 2.694 144 E HA 0.070 4.420 4.350 -0.000 0.000 0.250 144 E C -0.705 175.975 176.600 0.132 0.000 0.963 144 E CA 0.628 57.050 56.400 0.037 0.000 0.949 144 E CB 0.960 30.672 29.700 0.021 0.000 0.911 144 E HN 0.416 nan 8.360 nan 0.000 0.500 145 A N 3.536 126.388 122.820 0.053 0.000 2.567 145 A HA 0.797 5.117 4.320 -0.000 0.000 0.289 145 A C -1.118 176.439 177.584 -0.044 0.000 1.177 145 A CA -0.849 51.181 52.037 -0.011 0.000 0.694 145 A CB 1.750 20.607 19.000 -0.239 0.000 1.292 145 A HN 0.402 nan 8.150 nan 0.000 0.425 146 K N 0.500 120.850 120.400 -0.083 0.000 2.656 146 K HA 0.557 4.877 4.320 -0.000 0.000 0.253 146 K C -2.097 174.436 176.600 -0.113 0.000 1.002 146 K CA -0.325 55.919 56.287 -0.072 0.000 0.880 146 K CB 1.791 34.264 32.500 -0.045 0.000 1.232 146 K HN 0.532 nan 8.250 nan 0.000 0.456 147 V N 4.065 123.909 119.914 -0.116 0.000 2.417 147 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 147 V C -0.446 175.553 176.094 -0.159 0.000 1.024 147 V CA -0.681 61.508 62.300 -0.185 0.000 0.861 147 V CB 1.508 33.204 31.823 -0.212 0.000 0.985 147 V HN 0.751 nan 8.190 nan 0.000 0.436 148 Q N 2.670 122.345 119.800 -0.208 0.000 2.353 148 Q HA 0.448 4.787 4.340 -0.000 0.000 0.268 148 Q C -1.566 174.313 176.000 -0.203 0.000 1.045 148 Q CA -0.529 55.203 55.803 -0.119 0.000 0.811 148 Q CB 2.811 31.516 28.738 -0.054 0.000 1.305 148 Q HN 0.731 nan 8.270 nan 0.000 0.447 149 W N 1.923 123.234 121.300 0.018 0.000 2.438 149 W HA 0.432 5.091 4.660 -0.000 0.000 0.324 149 W C -0.130 176.395 176.519 0.012 0.000 1.119 149 W CA -0.352 57.013 57.345 0.033 0.000 1.221 149 W CB 1.216 30.707 29.460 0.052 0.000 1.253 149 W HN 0.204 nan 8.180 nan 0.000 0.555 150 K N 2.702 123.275 120.400 0.288 0.000 2.565 150 K HA 0.420 4.740 4.320 -0.000 0.000 0.249 150 K C -1.245 175.401 176.600 0.078 0.000 0.958 150 K CA -0.940 55.425 56.287 0.129 0.000 0.806 150 K CB 2.068 34.596 32.500 0.046 0.000 1.194 150 K HN 0.325 nan 8.250 nan 0.000 0.434 151 V N -0.465 119.428 119.914 -0.036 0.000 2.417 151 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 151 V C -0.137 175.821 176.094 -0.227 0.000 1.024 151 V CA -0.488 61.658 62.300 -0.256 0.000 0.861 151 V CB 1.305 32.870 31.823 -0.430 0.000 0.985 151 V HN 0.838 nan 8.190 nan 0.000 0.436 152 D N 3.146 123.410 120.400 -0.226 0.000 2.811 152 D HA -0.253 4.387 4.640 -0.000 0.000 0.231 152 D C 0.885 177.149 176.300 -0.061 0.000 1.157 152 D CA 1.707 55.644 54.000 -0.106 0.000 0.716 152 D CB -1.311 39.495 40.800 0.009 0.000 1.077 152 D HN 1.247 nan 8.370 nan 0.000 0.428 153 N N -2.494 116.167 118.700 -0.065 0.000 2.909 153 N HA -0.240 4.500 4.740 -0.000 0.000 0.242 153 N C -0.231 175.267 175.510 -0.020 0.000 0.975 153 N CA 1.338 54.367 53.050 -0.035 0.000 0.921 153 N CB -0.893 37.576 38.487 -0.030 0.000 1.112 153 N HN 0.579 nan 8.380 nan 0.000 0.581 154 A N 0.277 123.081 122.820 -0.026 0.000 2.328 154 A HA 0.547 4.867 4.320 -0.000 0.000 0.284 154 A C 0.082 177.669 177.584 0.005 0.000 1.160 154 A CA -0.341 51.688 52.037 -0.013 0.000 0.818 154 A CB 0.410 19.395 19.000 -0.024 0.000 1.087 154 A HN 0.231 nan 8.150 nan 0.000 0.504 155 L N 3.436 124.670 121.223 0.019 0.000 2.485 155 L HA 0.096 4.436 4.340 -0.000 0.000 0.279 155 L C 0.695 177.598 176.870 0.055 0.000 1.124 155 L CA 0.515 55.381 54.840 0.042 0.000 0.888 155 L CB 0.080 42.159 42.059 0.033 0.000 1.217 155 L HN 0.630 nan 8.230 nan 0.000 0.464 156 Q N 1.815 121.673 119.800 0.097 0.000 2.474 156 Q HA 0.325 4.665 4.340 -0.000 0.000 0.256 156 Q C 0.113 176.169 176.000 0.093 0.000 1.048 156 Q CA 0.085 55.945 55.803 0.094 0.000 0.922 156 Q CB 1.195 30.024 28.738 0.151 0.000 1.288 156 Q HN 0.583 nan 8.270 nan 0.000 0.484 157 S N -1.138 114.599 115.700 0.062 0.000 2.562 157 S HA 0.483 4.953 4.470 -0.000 0.000 0.274 157 S C 0.033 174.656 174.600 0.039 0.000 1.160 157 S CA 0.249 58.483 58.200 0.057 0.000 0.933 157 S CB 0.890 64.115 63.200 0.042 0.000 1.100 157 S HN 0.962 nan 8.310 nan 0.000 0.468 158 G N 3.826 112.653 108.800 0.044 0.000 2.321 158 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.287 158 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.287 158 G C 0.157 175.066 174.900 0.014 0.000 1.018 158 G CA 0.837 45.955 45.100 0.030 0.000 0.855 158 G HN 1.435 nan 8.290 nan 0.000 0.507 159 N N -1.248 117.455 118.700 0.006 0.000 2.387 159 N HA 0.304 5.044 4.740 -0.000 0.000 0.259 159 N C -0.091 175.378 175.510 -0.069 0.000 1.369 159 N CA 0.507 53.539 53.050 -0.030 0.000 0.867 159 N CB 0.172 38.634 38.487 -0.041 0.000 1.341 159 N HN 0.958 nan 8.380 nan 0.000 0.495 160 S N -0.834 114.852 115.700 -0.024 0.000 2.533 160 S HA 0.602 5.072 4.470 -0.000 0.000 0.271 160 S C -1.239 173.397 174.600 0.061 0.000 1.143 160 S CA -0.745 57.442 58.200 -0.023 0.000 0.891 160 S CB 2.198 65.388 63.200 -0.015 0.000 1.105 160 S HN 0.183 nan 8.310 nan 0.000 0.468 161 Q N 1.076 120.916 119.800 0.067 0.000 2.496 161 Q HA 0.714 5.053 4.340 -0.000 0.000 0.286 161 Q C -1.122 174.947 176.000 0.115 0.000 1.103 161 Q CA -1.120 54.731 55.803 0.081 0.000 0.813 161 Q CB 2.203 30.970 28.738 0.047 0.000 1.444 161 Q HN 0.876 nan 8.270 nan 0.000 0.443 162 E N -0.405 119.855 120.200 0.100 0.000 2.393 162 E HA 0.736 5.086 4.350 -0.000 0.000 0.273 162 E C -1.343 175.306 176.600 0.081 0.000 0.918 162 E CA -0.908 55.556 56.400 0.107 0.000 0.773 162 E CB 2.317 32.083 29.700 0.109 0.000 1.275 162 E HN 0.341 nan 8.360 nan 0.000 0.451 163 S N 0.576 116.328 115.700 0.087 0.000 2.569 163 S HA 0.595 5.065 4.470 -0.000 0.000 0.280 163 S C -1.573 173.082 174.600 0.092 0.000 1.111 163 S CA -0.591 57.655 58.200 0.076 0.000 0.887 163 S CB 1.822 65.062 63.200 0.065 0.000 1.095 163 S HN 0.400 nan 8.310 nan 0.000 0.476 164 V N 3.149 123.113 119.914 0.083 0.000 2.709 164 V HA 0.568 4.687 4.120 -0.000 0.000 0.308 164 V C 0.498 176.656 176.094 0.105 0.000 1.062 164 V CA -0.623 61.738 62.300 0.102 0.000 0.901 164 V CB 2.076 33.937 31.823 0.063 0.000 1.003 164 V HN 1.077 nan 8.190 nan 0.000 0.425 165 T N 1.227 115.860 114.554 0.132 0.000 2.788 165 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 165 T C 0.031 174.828 174.700 0.161 0.000 1.007 165 T CA -0.576 61.592 62.100 0.114 0.000 1.005 165 T CB 1.073 69.992 68.868 0.084 0.000 1.012 165 T HN 0.535 nan 8.240 nan 0.000 0.530 166 E N 0.711 120.969 120.200 0.097 0.000 2.345 166 E HA 0.154 4.504 4.350 -0.000 0.000 0.259 166 E C 0.345 176.922 176.600 -0.039 0.000 1.117 166 E CA -0.357 56.097 56.400 0.091 0.000 0.913 166 E CB 0.457 30.183 29.700 0.043 0.000 1.057 166 E HN 0.642 nan 8.360 nan 0.000 0.432 167 Q N 1.073 120.773 119.800 -0.167 0.000 2.304 167 Q HA -0.076 4.263 4.340 -0.000 0.000 0.301 167 Q C -0.309 175.536 176.000 -0.259 0.000 1.063 167 Q CA 0.387 55.913 55.803 -0.461 0.000 0.947 167 Q CB 0.366 28.853 28.738 -0.417 0.000 1.201 167 Q HN 0.275 nan 8.270 nan 0.000 0.389 168 D N 0.827 121.069 120.400 -0.264 0.000 2.383 168 D HA -0.033 4.607 4.640 -0.000 0.000 0.252 168 D C 0.867 177.082 176.300 -0.143 0.000 1.166 168 D CA 0.133 54.039 54.000 -0.157 0.000 0.879 168 D CB 0.882 41.604 40.800 -0.130 0.000 1.164 168 D HN 0.518 nan 8.370 nan 0.000 0.462 169 S N 3.663 119.302 115.700 -0.101 0.000 2.528 169 S HA -0.152 4.318 4.470 -0.000 0.000 0.244 169 S C 1.308 175.857 174.600 -0.085 0.000 0.982 169 S CA 0.694 58.841 58.200 -0.089 0.000 0.953 169 S CB 0.024 63.190 63.200 -0.056 0.000 0.754 169 S HN 0.399 nan 8.310 nan 0.000 0.529 170 K N 1.752 122.101 120.400 -0.085 0.000 2.159 170 K HA 0.083 4.403 4.320 -0.000 0.000 0.210 170 K C 0.914 177.461 176.600 -0.088 0.000 1.026 170 K CA 1.434 57.678 56.287 -0.071 0.000 0.959 170 K CB -0.509 31.959 32.500 -0.053 0.000 0.890 170 K HN 0.640 nan 8.250 nan 0.000 0.459 171 D N -0.888 119.450 120.400 -0.102 0.000 2.479 171 D HA 0.141 4.781 4.640 -0.000 0.000 0.218 171 D C -0.172 176.025 176.300 -0.173 0.000 1.177 171 D CA -0.150 53.781 54.000 -0.115 0.000 0.830 171 D CB 0.654 41.407 40.800 -0.080 0.000 1.014 171 D HN -0.097 nan 8.370 nan 0.000 0.503 172 S N -0.751 114.824 115.700 -0.208 0.000 3.380 172 S HA -0.191 4.279 4.470 -0.000 0.000 0.300 172 S C 0.606 174.998 174.600 -0.347 0.000 1.255 172 S CA 1.166 59.194 58.200 -0.288 0.000 0.963 172 S CB -2.239 60.780 63.200 -0.302 0.000 1.106 172 S HN 0.820 nan 8.310 nan 0.000 0.629 173 T N -1.127 113.248 114.554 -0.298 0.000 2.881 173 T HA 0.713 5.062 4.350 -0.000 0.000 0.278 173 T C -0.213 174.173 174.700 -0.525 0.000 0.982 173 T CA -0.585 61.334 62.100 -0.302 0.000 0.989 173 T CB 0.894 69.682 68.868 -0.134 0.000 1.058 173 T HN 0.188 nan 8.240 nan 0.000 0.529 174 Y N -0.438 119.596 120.300 -0.443 0.000 2.487 174 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 174 Y C 0.487 176.049 175.900 -0.564 0.000 1.076 174 Y CA -0.865 56.886 58.100 -0.582 0.000 1.115 174 Y CB 2.339 40.278 38.460 -0.869 0.000 1.235 174 Y HN 0.717 nan 8.280 nan 0.000 0.468 175 S N 3.071 118.789 115.700 0.030 0.000 2.526 175 S HA 0.690 5.160 4.470 -0.000 0.000 0.293 175 S C -1.516 173.292 174.600 0.346 0.000 1.092 175 S CA -0.810 57.555 58.200 0.275 0.000 0.980 175 S CB 1.722 65.035 63.200 0.188 0.000 1.048 175 S HN 0.600 nan 8.310 nan 0.000 0.483 176 L N 2.494 123.976 121.223 0.431 0.000 2.431 176 L HA 0.783 5.123 4.340 -0.000 0.000 0.266 176 L C -0.907 176.073 176.870 0.183 0.000 0.978 176 L CA -0.326 54.683 54.840 0.281 0.000 0.822 176 L CB 1.974 44.213 42.059 0.299 0.000 1.310 176 L HN 0.793 nan 8.230 nan 0.000 0.409 177 S N 2.181 117.974 115.700 0.155 0.000 2.519 177 S HA 0.617 5.086 4.470 -0.000 0.000 0.309 177 S C -0.722 173.976 174.600 0.163 0.000 1.100 177 S CA -0.577 57.718 58.200 0.159 0.000 1.059 177 S CB 1.767 65.052 63.200 0.142 0.000 1.008 177 S HN 0.622 nan 8.310 nan 0.000 0.478 178 S N 2.352 118.182 115.700 0.217 0.000 2.449 178 S HA 0.693 5.163 4.470 -0.000 0.000 0.310 178 S C -0.703 174.157 174.600 0.433 0.000 1.096 178 S CA -0.431 57.956 58.200 0.312 0.000 1.095 178 S CB 0.766 64.162 63.200 0.326 0.000 1.007 178 S HN 0.831 nan 8.310 nan 0.000 0.474 179 T N 5.228 119.948 114.554 0.277 0.000 2.792 179 T HA 0.483 4.832 4.350 -0.000 0.000 0.280 179 T C -0.838 173.801 174.700 -0.102 0.000 0.990 179 T CA -0.502 61.668 62.100 0.117 0.000 0.960 179 T CB 1.179 70.072 68.868 0.042 0.000 0.939 179 T HN 0.508 nan 8.240 nan 0.000 0.439 180 L N 3.186 124.144 121.223 -0.442 0.000 2.309 180 L HA 0.677 5.017 4.340 -0.000 0.000 0.282 180 L C -0.345 176.293 176.870 -0.387 0.000 1.036 180 L CA 0.164 54.583 54.840 -0.702 0.000 0.806 180 L CB 1.553 42.718 42.059 -1.490 0.000 1.220 180 L HN 0.636 nan 8.230 nan 0.000 0.429 181 T N 6.068 120.465 114.554 -0.262 0.000 2.809 181 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 181 T C -0.905 173.724 174.700 -0.119 0.000 0.992 181 T CA -0.433 61.566 62.100 -0.169 0.000 0.957 181 T CB 0.930 69.731 68.868 -0.112 0.000 0.942 181 T HN 0.257 nan 8.240 nan 0.000 0.439 182 L N 2.620 123.784 121.223 -0.097 0.000 2.323 182 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 182 L C 0.809 177.676 176.870 -0.004 0.000 1.012 182 L CA -0.915 53.915 54.840 -0.016 0.000 0.820 182 L CB 1.873 43.978 42.059 0.077 0.000 1.334 182 L HN 0.776 nan 8.230 nan 0.000 0.427 183 S N 0.128 115.850 115.700 0.036 0.000 2.576 183 S HA 0.151 4.621 4.470 -0.000 0.000 0.276 183 S C 1.013 175.665 174.600 0.086 0.000 1.339 183 S CA -0.479 57.746 58.200 0.041 0.000 1.039 183 S CB 1.231 64.458 63.200 0.045 0.000 0.902 183 S HN 0.700 nan 8.310 nan 0.000 0.516 184 K N 1.454 121.894 120.400 0.066 0.000 2.160 184 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 184 K C 2.033 178.732 176.600 0.166 0.000 1.047 184 K CA 1.427 57.783 56.287 0.115 0.000 0.930 184 K CB -0.747 31.796 32.500 0.071 0.000 0.720 184 K HN 0.788 nan 8.250 nan 0.000 0.450 185 A N 1.530 124.421 122.820 0.118 0.000 1.845 185 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 185 A C 1.701 179.373 177.584 0.146 0.000 1.195 185 A CA 2.039 54.141 52.037 0.107 0.000 0.616 185 A CB -0.846 18.198 19.000 0.073 0.000 0.832 185 A HN 0.400 nan 8.150 nan 0.000 0.443 186 D N -1.812 118.688 120.400 0.165 0.000 2.116 186 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 186 D C 1.700 178.210 176.300 0.349 0.000 0.998 186 D CA 1.823 55.963 54.000 0.234 0.000 0.836 186 D CB -0.360 40.546 40.800 0.176 0.000 0.951 186 D HN 0.570 nan 8.370 nan 0.000 0.449 187 Y N 1.223 121.635 120.300 0.187 0.000 2.114 187 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 187 Y C 2.175 178.237 175.900 0.271 0.000 1.143 187 Y CA 1.622 59.868 58.100 0.243 0.000 1.135 187 Y CB -0.270 38.241 38.460 0.085 0.000 0.980 187 Y HN -0.148 nan 8.280 nan 0.000 0.499 188 E N 0.129 120.435 120.200 0.177 0.000 2.265 188 E HA -0.157 4.192 4.350 -0.000 0.000 0.196 188 E C 1.927 178.520 176.600 -0.012 0.000 0.996 188 E CA 0.974 57.402 56.400 0.047 0.000 0.832 188 E CB 0.012 29.772 29.700 0.098 0.000 0.756 188 E HN 0.247 nan 8.360 nan 0.000 0.491 189 K N -0.094 120.312 120.400 0.011 0.000 1.973 189 K HA -0.039 4.281 4.320 -0.000 0.000 0.210 189 K C 0.498 176.969 176.600 -0.215 0.000 1.045 189 K CA 1.162 57.371 56.287 -0.130 0.000 0.937 189 K CB -1.046 31.309 32.500 -0.243 0.000 0.721 189 K HN 0.301 nan 8.250 nan 0.000 0.438 190 H N 0.361 119.360 119.070 -0.119 0.000 2.690 190 H HA 0.111 4.667 4.556 -0.000 0.000 0.365 190 H C 1.321 176.462 175.328 -0.312 0.000 1.142 190 H CA 0.385 56.289 56.048 -0.241 0.000 1.417 190 H CB 1.230 30.780 29.762 -0.353 0.000 1.446 190 H HN 0.034 nan 8.280 nan 0.000 0.599 191 K N 1.493 121.768 120.400 -0.209 0.000 2.190 191 K HA 0.123 4.443 4.320 -0.000 0.000 0.202 191 K C -0.038 176.389 176.600 -0.288 0.000 1.045 191 K CA 0.330 56.503 56.287 -0.189 0.000 0.976 191 K CB 0.658 33.089 32.500 -0.115 0.000 0.849 191 K HN 0.325 nan 8.250 nan 0.000 0.468 192 V N 2.217 121.908 119.914 -0.371 0.000 2.370 192 V HA 0.317 4.436 4.120 -0.000 0.000 0.279 192 V C -1.643 174.119 176.094 -0.553 0.000 1.029 192 V CA -0.666 61.418 62.300 -0.360 0.000 0.870 192 V CB 0.504 32.211 31.823 -0.193 0.000 0.984 192 V HN 0.132 nan 8.190 nan 0.000 0.451 193 Y N 4.834 124.866 120.300 -0.447 0.000 2.377 193 Y HA 0.833 5.383 4.550 -0.000 0.000 0.339 193 Y C 0.362 176.211 175.900 -0.085 0.000 1.011 193 Y CA -0.143 57.786 58.100 -0.285 0.000 1.093 193 Y CB 2.223 40.417 38.460 -0.443 0.000 1.201 193 Y HN 0.876 nan 8.280 nan 0.000 0.455 194 A N 1.448 124.426 122.820 0.262 0.000 2.574 194 A HA 0.730 5.050 4.320 -0.000 0.000 0.297 194 A C -1.183 176.419 177.584 0.030 0.000 1.062 194 A CA -0.832 51.295 52.037 0.151 0.000 0.686 194 A CB 0.382 19.402 19.000 0.034 0.000 1.285 194 A HN 0.966 nan 8.150 nan 0.000 0.403 195 c N 0.223 118.664 118.600 -0.265 0.000 2.411 195 c HA 0.872 5.441 4.570 -0.000 0.000 0.330 195 c C -0.309 173.586 174.090 -0.326 0.000 1.224 195 c CA -0.721 55.252 56.329 -0.593 0.000 1.770 195 c CB 0.843 42.660 42.510 -1.155 0.000 2.297 195 c HN 0.841 nan 8.230 nan 0.000 0.507 196 E N 1.627 121.655 120.200 -0.285 0.000 2.133 196 E HA 0.513 4.863 4.350 -0.000 0.000 0.274 196 E C -0.966 175.515 176.600 -0.198 0.000 0.930 196 E CA -0.354 55.934 56.400 -0.187 0.000 0.770 196 E CB 2.093 31.718 29.700 -0.125 0.000 1.104 196 E HN 0.643 nan 8.360 nan 0.000 0.403 197 V N 3.017 122.823 119.914 -0.180 0.000 2.427 197 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 197 V C 0.155 176.178 176.094 -0.118 0.000 1.034 197 V CA -0.457 61.736 62.300 -0.177 0.000 0.893 197 V CB 1.737 33.433 31.823 -0.212 0.000 0.982 197 V HN 0.633 nan 8.190 nan 0.000 0.452 198 T N 4.250 118.746 114.554 -0.096 0.000 2.791 198 T HA 0.521 4.870 4.350 -0.000 0.000 0.288 198 T C -0.969 173.734 174.700 0.004 0.000 0.999 198 T CA -0.220 61.850 62.100 -0.049 0.000 0.952 198 T CB 0.294 69.135 68.868 -0.045 0.000 0.938 198 T HN 0.844 nan 8.240 nan 0.000 0.444 199 H N 1.233 120.240 119.070 -0.105 0.000 2.895 199 H HA 0.347 4.903 4.556 -0.000 0.000 0.373 199 H C 0.874 176.181 175.328 -0.035 0.000 1.174 199 H CA -0.703 55.295 56.048 -0.085 0.000 1.144 199 H CB 1.796 31.482 29.762 -0.126 0.000 1.793 199 H HN 0.489 nan 8.280 nan 0.000 0.551 200 Q N 2.265 121.635 119.800 -0.716 0.000 2.234 200 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 200 Q C 1.321 177.064 176.000 -0.428 0.000 0.980 200 Q CA 1.824 57.332 55.803 -0.491 0.000 0.869 200 Q CB -0.307 28.197 28.738 -0.391 0.000 0.912 200 Q HN 0.937 nan 8.270 nan 0.000 0.436 201 G N 0.431 108.854 108.800 -0.628 0.000 2.484 201 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.218 201 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.218 201 G C 0.407 175.292 174.900 -0.026 0.000 1.130 201 G CA 0.072 45.104 45.100 -0.114 0.000 0.784 201 G HN 0.217 nan 8.290 nan 0.000 0.543 202 L N 1.286 122.485 121.223 -0.040 0.000 2.282 202 L HA 0.282 4.622 4.340 -0.000 0.000 0.288 202 L C 1.551 178.398 176.870 -0.038 0.000 1.033 202 L CA -0.447 54.381 54.840 -0.020 0.000 0.807 202 L CB 2.023 44.074 42.059 -0.012 0.000 1.209 202 L HN 0.110 nan 8.230 nan 0.000 0.423 203 S N 0.216 115.900 115.700 -0.028 0.000 2.561 203 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 203 S C 0.522 175.105 174.600 -0.029 0.000 0.977 203 S CA 0.253 58.436 58.200 -0.029 0.000 0.926 203 S CB -0.208 62.980 63.200 -0.020 0.000 0.769 203 S HN 0.744 nan 8.310 nan 0.000 0.533 204 S N -0.448 115.233 115.700 -0.030 0.000 2.542 204 S HA 0.578 5.048 4.470 -0.000 0.000 0.276 204 S C -3.506 171.071 174.600 -0.038 0.000 1.148 204 S CA -1.419 56.762 58.200 -0.032 0.000 0.886 204 S CB 0.409 63.593 63.200 -0.027 0.000 1.109 204 S HN 0.015 nan 8.310 nan 0.000 0.458 205 P HA 0.109 nan 4.420 nan 0.000 0.263 205 P C -0.773 176.490 177.300 -0.061 0.000 1.168 205 P CA -0.096 62.971 63.100 -0.054 0.000 0.759 205 P CB 0.220 31.888 31.700 -0.054 0.000 0.782 206 V N 4.089 123.955 119.914 -0.078 0.000 2.439 206 V HA 0.279 4.399 4.120 -0.000 0.000 0.282 206 V C 0.498 176.531 176.094 -0.101 0.000 1.039 206 V CA 0.044 62.291 62.300 -0.087 0.000 0.913 206 V CB 1.507 33.267 31.823 -0.106 0.000 0.983 206 V HN 0.496 nan 8.190 nan 0.000 0.460 207 T N 5.050 119.555 114.554 -0.082 0.000 2.809 207 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 207 T C -0.364 174.299 174.700 -0.063 0.000 1.015 207 T CA -0.574 61.478 62.100 -0.080 0.000 0.954 207 T CB 1.013 69.847 68.868 -0.057 0.000 0.950 207 T HN 0.551 nan 8.240 nan 0.000 0.450 208 K N 2.713 123.069 120.400 -0.072 0.000 2.274 208 K HA 0.690 5.009 4.320 -0.000 0.000 0.262 208 K C -0.475 176.150 176.600 0.041 0.000 0.961 208 K CA -0.403 55.866 56.287 -0.029 0.000 0.833 208 K CB 0.874 33.334 32.500 -0.067 0.000 1.102 208 K HN 0.704 nan 8.250 nan 0.000 0.436 209 S N 2.499 118.261 115.700 0.103 0.000 2.638 209 S HA 0.823 5.293 4.470 -0.000 0.000 0.274 209 S C -1.082 173.686 174.600 0.281 0.000 1.157 209 S CA -0.948 57.360 58.200 0.180 0.000 0.826 209 S CB 0.768 64.006 63.200 0.064 0.000 1.139 209 S HN 0.524 nan 8.310 nan 0.000 0.474 210 F N -0.791 119.248 119.950 0.148 0.000 2.685 210 F HA 0.835 5.362 4.527 -0.000 0.000 0.315 210 F C -1.621 174.283 175.800 0.174 0.000 1.126 210 F CA -1.075 57.009 58.000 0.139 0.000 0.950 210 F CB 0.928 40.013 39.000 0.141 0.000 1.360 210 F HN 0.501 nan 8.300 nan 0.000 0.469 211 N N 1.143 119.952 118.700 0.181 0.000 2.372 211 N HA 0.302 5.042 4.740 -0.000 0.000 0.291 211 N C -1.187 174.476 175.510 0.254 0.000 1.024 211 N CA -0.840 52.254 53.050 0.074 0.000 0.873 211 N CB 1.933 40.455 38.487 0.059 0.000 1.206 211 N HN 0.804 nan 8.380 nan 0.000 0.486 212 R N 1.625 122.238 120.500 0.188 0.000 2.494 212 R HA 0.215 4.555 4.340 -0.000 0.000 0.291 212 R C 0.579 176.990 176.300 0.185 0.000 0.953 212 R CA 0.958 57.201 56.100 0.238 0.000 1.098 212 R CB -0.625 29.706 30.300 0.051 0.000 0.911 212 R HN 0.763 nan 8.270 nan 0.000 0.407 213 G N 0.000 108.927 108.800 0.212 0.000 5.446 213 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 213 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 213 G CA 0.000 45.184 45.100 0.141 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925