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 1zip_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVLMGLPG AGKGTQAEKI VAAYGIPHIS TGDMFRAAMK EGTPLGLQAK DATA SEQUENCE QYMDRGDLVP DEVTIGIVRE RLSKDDCQNG FLLDGFPRTV AQAEALETML DATA SEQUENCE ADIGRKLDYV IHIDVRQDVL MERLTGRRIC RNCGATYHLI FHPPAKPGVC DATA SEQUENCE DKCGGELYQR ADDNEATVAN RLEVNMKQMK PLVDFYEQKG YLRNINGEQD DATA SEQUENCE MEKVFADIRE LLGGLAR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.996 176.300 -0.507 0.000 1.140 1 M CA 0.000 55.099 55.300 -0.336 0.000 0.988 1 M CB 0.000 32.407 32.600 -0.322 0.000 1.302 2 N N 6.335 124.684 118.700 -0.585 0.000 2.511 2 N HA 0.656 5.395 4.740 -0.001 0.000 0.249 2 N C -1.527 173.660 175.510 -0.538 0.000 0.971 2 N CA -0.194 52.315 53.050 -0.902 0.000 0.938 2 N CB 1.518 39.546 38.487 -0.766 0.000 1.131 2 N HN 0.613 nan 8.380 nan 0.000 0.505 3 L N 0.858 121.830 121.223 -0.418 0.000 2.341 3 L HA 0.688 5.027 4.340 -0.001 0.000 0.267 3 L C -0.362 176.500 176.870 -0.013 0.000 1.009 3 L CA -1.212 53.526 54.840 -0.169 0.000 0.819 3 L CB 2.216 44.199 42.059 -0.126 0.000 1.323 3 L HN -0.000 nan 8.230 nan 0.000 0.425 4 V N 2.937 122.851 119.914 -0.000 0.000 2.531 4 V HA 0.419 4.538 4.120 -0.001 0.000 0.301 4 V C -0.299 175.820 176.094 0.041 0.000 1.034 4 V CA -0.419 61.911 62.300 0.050 0.000 0.865 4 V CB 2.233 34.054 31.823 -0.004 0.000 0.995 4 V HN 0.486 nan 8.190 nan 0.000 0.424 5 L N 5.484 126.753 121.223 0.077 0.000 2.272 5 L HA 0.627 4.967 4.340 -0.001 0.000 0.289 5 L C -0.304 176.623 176.870 0.095 0.000 1.032 5 L CA -0.088 54.798 54.840 0.076 0.000 0.810 5 L CB 1.394 43.499 42.059 0.077 0.000 1.205 5 L HN 0.635 nan 8.230 nan 0.000 0.422 6 M N 3.353 123.016 119.600 0.104 0.000 2.321 6 M HA 0.757 5.236 4.480 -0.001 0.000 0.315 6 M C -0.626 175.787 176.300 0.188 0.000 1.052 6 M CA -0.287 55.090 55.300 0.128 0.000 0.936 6 M CB 2.119 34.783 32.600 0.108 0.000 1.639 6 M HN 0.595 nan 8.290 nan 0.000 0.433 7 G N 3.893 112.790 108.800 0.160 0.000 2.519 7 G HA2 0.420 4.379 3.960 -0.001 0.000 0.292 7 G HA3 0.420 4.379 3.960 -0.001 0.000 0.292 7 G C -1.875 173.099 174.900 0.123 0.000 1.507 7 G CA -0.955 44.245 45.100 0.168 0.000 0.806 7 G HN 0.787 nan 8.290 nan 0.000 0.523 8 L N 0.848 122.141 121.223 0.117 0.000 2.464 8 L HA 0.289 4.628 4.340 -0.001 0.000 0.264 8 L C -1.784 175.133 176.870 0.079 0.000 1.199 8 L CA -1.506 53.388 54.840 0.089 0.000 0.818 8 L CB 0.874 42.983 42.059 0.083 0.000 1.102 8 L HN 0.226 nan 8.230 nan 0.000 0.473 9 P HA -0.041 nan 4.420 nan 0.000 0.260 9 P C 0.590 177.933 177.300 0.073 0.000 1.172 9 P CA 1.157 64.301 63.100 0.075 0.000 0.760 9 P CB 0.419 32.161 31.700 0.070 0.000 0.773 10 G N 3.159 112.005 108.800 0.076 0.000 2.176 10 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.253 10 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.253 10 G C 1.134 176.068 174.900 0.057 0.000 0.979 10 G CA 0.308 45.455 45.100 0.078 0.000 0.641 10 G HN 0.667 nan 8.290 nan 0.000 0.530 11 A N -0.138 122.712 122.820 0.049 0.000 2.070 11 A HA 0.467 4.787 4.320 -0.001 0.000 0.220 11 A C 2.633 180.223 177.584 0.010 0.000 1.159 11 A CA 2.389 54.440 52.037 0.023 0.000 0.656 11 A CB -0.440 18.580 19.000 0.033 0.000 0.800 11 A HN 2.541 nan 8.150 nan 0.000 0.453 12 G N -1.392 107.425 108.800 0.028 0.000 2.148 12 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.157 12 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.157 12 G C 0.731 175.650 174.900 0.031 0.000 1.012 12 G CA 0.486 45.599 45.100 0.021 0.000 0.677 12 G HN 0.438 nan 8.290 nan 0.000 0.506 13 K N 0.101 120.531 120.400 0.050 0.000 2.009 13 K HA -0.068 4.251 4.320 -0.001 0.000 0.210 13 K C 2.750 179.384 176.600 0.056 0.000 1.049 13 K CA 1.666 57.991 56.287 0.062 0.000 0.929 13 K CB -0.360 32.195 32.500 0.093 0.000 0.714 13 K HN 0.395 nan 8.250 nan 0.000 0.440 14 G N 0.586 109.434 108.800 0.079 0.000 2.418 14 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 14 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 14 G C 1.499 176.411 174.900 0.020 0.000 1.158 14 G CA 1.282 46.438 45.100 0.093 0.000 0.771 14 G HN 0.225 nan 8.290 nan 0.000 0.545 15 T N 0.919 115.480 114.554 0.011 0.000 2.684 15 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 15 T C 2.496 177.158 174.700 -0.063 0.000 1.036 15 T CA 1.484 63.571 62.100 -0.021 0.000 1.148 15 T CB -0.144 68.721 68.868 -0.005 0.000 0.863 15 T HN 0.164 nan 8.240 nan 0.000 0.436 16 Q N 0.519 120.297 119.800 -0.036 0.000 2.123 16 Q HA 0.186 4.525 4.340 -0.001 0.000 0.199 16 Q C 2.711 178.672 176.000 -0.064 0.000 0.966 16 Q CA 1.204 56.992 55.803 -0.025 0.000 0.845 16 Q CB -0.736 28.032 28.738 0.050 0.000 0.907 16 Q HN 0.567 nan 8.270 nan 0.000 0.439 17 A N 1.607 124.356 122.820 -0.119 0.000 1.908 17 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 17 A C 1.978 179.384 177.584 -0.297 0.000 1.181 17 A CA 1.424 53.293 52.037 -0.280 0.000 0.627 17 A CB -0.272 18.376 19.000 -0.588 0.000 0.818 17 A HN 0.207 nan 8.150 nan 0.000 0.445 18 E N 0.355 120.420 120.200 -0.225 0.000 2.110 18 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 18 E C 1.922 178.424 176.600 -0.163 0.000 0.988 18 E CA 1.490 57.802 56.400 -0.147 0.000 0.804 18 E CB -0.331 29.316 29.700 -0.089 0.000 0.745 18 E HN 0.713 nan 8.360 nan 0.000 0.458 19 K N 0.286 120.530 120.400 -0.260 0.000 2.103 19 K HA 0.019 4.339 4.320 -0.001 0.000 0.204 19 K C 2.362 178.827 176.600 -0.226 0.000 1.052 19 K CA 0.703 56.698 56.287 -0.487 0.000 0.945 19 K CB -0.062 31.764 32.500 -1.123 0.000 0.722 19 K HN 0.073 nan 8.250 nan 0.000 0.443 20 I N 1.193 121.776 120.570 0.023 0.000 2.142 20 I HA -0.257 3.913 4.170 -0.001 0.000 0.240 20 I C 2.401 178.667 176.117 0.248 0.000 1.078 20 I CA 1.171 62.647 61.300 0.292 0.000 1.343 20 I CB -0.490 37.630 38.000 0.200 0.000 1.046 20 I HN 0.011 nan 8.210 nan 0.000 0.405 21 V N -0.626 119.339 119.914 0.086 0.000 2.594 21 V HA -0.136 3.983 4.120 -0.001 0.000 0.253 21 V C 2.480 178.625 176.094 0.085 0.000 1.069 21 V CA 1.568 63.926 62.300 0.096 0.000 1.082 21 V CB -1.286 30.565 31.823 0.048 0.000 0.680 21 V HN 0.337 nan 8.190 nan 0.000 0.469 22 A N 0.412 123.250 122.820 0.031 0.000 2.015 22 A HA 0.287 4.606 4.320 -0.001 0.000 0.219 22 A C 2.377 179.960 177.584 -0.002 0.000 1.163 22 A CA 1.795 53.832 52.037 -0.001 0.000 0.646 22 A CB -0.683 18.286 19.000 -0.052 0.000 0.806 22 A HN 0.927 nan 8.150 nan 0.000 0.448 23 A N -2.144 120.689 122.820 0.022 0.000 1.984 23 A HA 0.235 4.554 4.320 -0.001 0.000 0.214 23 A C 1.816 179.210 177.584 -0.317 0.000 1.173 23 A CA 1.002 52.968 52.037 -0.118 0.000 0.673 23 A CB -0.336 18.619 19.000 -0.074 0.000 0.830 23 A HN 0.543 nan 8.150 nan 0.000 0.453 24 Y N -1.476 118.850 120.300 0.043 0.000 2.535 24 Y HA 0.370 4.921 4.550 0.002 0.000 0.266 24 Y C 1.772 177.683 175.900 0.018 0.000 1.088 24 Y CA 0.233 58.349 58.100 0.026 0.000 1.285 24 Y CB 0.366 38.837 38.460 0.020 0.000 1.166 24 Y HN 0.394 nan 8.280 nan 0.000 0.525 25 G N 1.798 110.687 108.800 0.149 0.000 2.182 25 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.248 25 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.248 25 G C 0.074 175.036 174.900 0.102 0.000 1.042 25 G CA 0.361 45.519 45.100 0.096 0.000 0.775 25 G HN 0.461 nan 8.290 nan 0.000 0.501 26 I N -2.255 118.388 120.570 0.122 0.000 2.707 26 I HA 0.815 4.984 4.170 -0.001 0.000 0.309 26 I C -1.869 174.317 176.117 0.115 0.000 1.001 26 I CA -3.155 58.207 61.300 0.103 0.000 1.129 26 I CB 1.746 39.789 38.000 0.072 0.000 1.308 26 I HN -0.071 nan 8.210 nan 0.000 0.466 27 P HA 0.071 nan 4.420 nan 0.000 0.275 27 P C -1.277 176.141 177.300 0.198 0.000 1.227 27 P CA 0.253 63.437 63.100 0.139 0.000 0.781 27 P CB 0.474 32.238 31.700 0.106 0.000 0.906 28 H N 3.093 122.197 119.070 0.056 0.000 2.640 28 H HA 0.418 4.974 4.556 -0.001 0.000 0.297 28 H C -0.545 174.799 175.328 0.026 0.000 1.073 28 H CA -0.766 55.313 56.048 0.051 0.000 1.305 28 H CB 0.137 29.922 29.762 0.037 0.000 1.404 28 H HN 0.274 nan 8.280 nan 0.000 0.459 29 I N 4.790 125.449 120.570 0.149 0.000 2.330 29 I HA 0.070 4.239 4.170 -0.001 0.000 0.286 29 I C -0.103 175.971 176.117 -0.071 0.000 1.025 29 I CA -0.239 61.034 61.300 -0.045 0.000 1.197 29 I CB 1.445 39.415 38.000 -0.051 0.000 1.358 29 I HN 0.405 nan 8.210 nan 0.000 0.467 30 S N 3.522 119.081 115.700 -0.236 0.000 2.530 30 S HA 0.264 4.734 4.470 -0.001 0.000 0.322 30 S C 1.180 175.674 174.600 -0.178 0.000 1.085 30 S CA -0.554 57.548 58.200 -0.164 0.000 1.096 30 S CB 0.998 64.044 63.200 -0.258 0.000 0.988 30 S HN 0.758 nan 8.310 nan 0.000 0.466 31 T N 3.033 117.504 114.554 -0.138 0.000 2.788 31 T HA -0.021 4.328 4.350 -0.001 0.000 0.268 31 T C 2.041 176.570 174.700 -0.285 0.000 1.044 31 T CA 1.317 63.231 62.100 -0.310 0.000 1.139 31 T CB -0.990 67.780 68.868 -0.165 0.000 0.867 31 T HN 0.703 nan 8.240 nan 0.000 0.454 32 G N 1.689 110.491 108.800 0.004 0.000 2.418 32 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 32 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 32 G C 1.326 176.269 174.900 0.071 0.000 1.158 32 G CA 0.985 46.172 45.100 0.144 0.000 0.771 32 G HN 0.431 nan 8.290 nan 0.000 0.545 33 D N 0.273 120.655 120.400 -0.029 0.000 2.144 33 D HA -0.031 4.609 4.640 -0.001 0.000 0.200 33 D C 2.653 178.912 176.300 -0.068 0.000 0.978 33 D CA 0.652 54.624 54.000 -0.046 0.000 0.833 33 D CB -0.237 40.495 40.800 -0.114 0.000 0.961 33 D HN 0.298 nan 8.370 nan 0.000 0.470 34 M N -0.547 118.951 119.600 -0.169 0.000 2.117 34 M HA -0.123 4.356 4.480 -0.001 0.000 0.262 34 M C 1.818 178.049 176.300 -0.116 0.000 1.065 34 M CA 1.006 56.182 55.300 -0.206 0.000 1.114 34 M CB -0.235 32.152 32.600 -0.354 0.000 1.361 34 M HN -0.037 nan 8.290 nan 0.000 0.408 35 F N 0.467 120.410 119.950 -0.011 0.000 2.134 35 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 35 F C 2.535 178.343 175.800 0.014 0.000 1.097 35 F CA 1.316 59.320 58.000 0.006 0.000 1.264 35 F CB -0.842 38.170 39.000 0.021 0.000 1.001 35 F HN 0.053 nan 8.300 nan 0.000 0.479 36 R N -0.169 120.451 120.500 0.200 0.000 2.096 36 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 36 R C 2.391 178.741 176.300 0.083 0.000 1.127 36 R CA 1.140 57.316 56.100 0.126 0.000 0.968 36 R CB -0.685 29.676 30.300 0.102 0.000 0.861 36 R HN 0.267 nan 8.270 nan 0.000 0.440 37 A N 1.045 123.898 122.820 0.054 0.000 1.902 37 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 37 A C 2.324 179.931 177.584 0.040 0.000 1.181 37 A CA 1.657 53.711 52.037 0.029 0.000 0.623 37 A CB -0.545 18.453 19.000 -0.003 0.000 0.818 37 A HN 0.397 nan 8.150 nan 0.000 0.443 38 A N -0.741 122.116 122.820 0.062 0.000 1.969 38 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 38 A C 2.232 179.857 177.584 0.069 0.000 1.169 38 A CA 1.638 53.716 52.037 0.070 0.000 0.635 38 A CB -0.503 18.563 19.000 0.110 0.000 0.810 38 A HN 0.528 nan 8.150 nan 0.000 0.445 39 M N -1.181 118.467 119.600 0.081 0.000 2.117 39 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 39 M C 2.120 178.444 176.300 0.041 0.000 1.065 39 M CA 1.645 56.982 55.300 0.061 0.000 1.114 39 M CB -0.239 32.401 32.600 0.067 0.000 1.361 39 M HN 0.166 nan 8.290 nan 0.000 0.408 40 K N 0.656 121.080 120.400 0.039 0.000 2.057 40 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 40 K C 1.624 178.236 176.600 0.020 0.000 1.050 40 K CA 1.324 57.627 56.287 0.026 0.000 0.935 40 K CB -0.292 32.223 32.500 0.025 0.000 0.715 40 K HN 0.377 nan 8.250 nan 0.000 0.439 41 E N -0.897 119.316 120.200 0.022 0.000 2.338 41 E HA -0.008 4.342 4.350 -0.001 0.000 0.197 41 E C 0.729 177.339 176.600 0.017 0.000 1.007 41 E CA 0.644 57.053 56.400 0.016 0.000 0.849 41 E CB 0.022 29.731 29.700 0.015 0.000 0.774 41 E HN 0.443 nan 8.360 nan 0.000 0.506 42 G N 2.151 110.964 108.800 0.022 0.000 2.147 42 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.244 42 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.244 42 G C 0.438 175.351 174.900 0.021 0.000 1.005 42 G CA 0.453 45.565 45.100 0.019 0.000 0.713 42 G HN 0.388 nan 8.290 nan 0.000 0.515 43 T N -2.352 112.218 114.554 0.028 0.000 2.868 43 T HA 0.560 4.909 4.350 -0.001 0.000 0.292 43 T C -0.501 174.219 174.700 0.034 0.000 1.028 43 T CA -0.676 61.441 62.100 0.028 0.000 1.059 43 T CB 1.826 70.713 68.868 0.031 0.000 0.991 43 T HN -0.066 nan 8.240 nan 0.000 0.531 44 P HA -0.107 nan 4.420 nan 0.000 0.216 44 P C 1.716 179.043 177.300 0.046 0.000 1.153 44 P CA 0.633 63.753 63.100 0.033 0.000 0.858 44 P CB -0.079 31.637 31.700 0.028 0.000 0.789 45 L N -0.722 120.537 121.223 0.060 0.000 2.056 45 L HA 0.009 4.348 4.340 -0.001 0.000 0.207 45 L C 2.210 179.140 176.870 0.100 0.000 1.078 45 L CA 2.408 57.302 54.840 0.090 0.000 0.749 45 L CB -1.609 40.522 42.059 0.121 0.000 0.901 45 L HN -0.069 nan 8.230 nan 0.000 0.433 46 G N -0.038 108.818 108.800 0.094 0.000 2.418 46 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 46 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 46 G C 1.576 176.509 174.900 0.056 0.000 1.158 46 G CA 1.101 46.256 45.100 0.091 0.000 0.771 46 G HN 0.437 nan 8.290 nan 0.000 0.545 47 L N -0.369 120.879 121.223 0.042 0.000 2.093 47 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 47 L C 3.109 179.994 176.870 0.025 0.000 1.085 47 L CA 1.088 55.944 54.840 0.026 0.000 0.755 47 L CB -0.433 41.638 42.059 0.020 0.000 0.904 47 L HN 0.312 nan 8.230 nan 0.000 0.435 48 Q N -0.237 119.588 119.800 0.042 0.000 2.049 48 Q HA -0.116 4.223 4.340 -0.001 0.000 0.198 48 Q C 2.454 178.517 176.000 0.106 0.000 0.971 48 Q CA 1.504 57.351 55.803 0.073 0.000 0.833 48 Q CB -0.230 28.561 28.738 0.088 0.000 0.896 48 Q HN 0.508 nan 8.270 nan 0.000 0.434 49 A N 1.628 124.457 122.820 0.015 0.000 1.972 49 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 49 A C 1.997 179.567 177.584 -0.024 0.000 1.169 49 A CA 1.648 53.614 52.037 -0.118 0.000 0.635 49 A CB -0.506 18.261 19.000 -0.388 0.000 0.810 49 A HN 0.267 nan 8.150 nan 0.000 0.446 50 K N -0.660 119.741 120.400 0.003 0.000 2.063 50 K HA -0.244 4.075 4.320 -0.001 0.000 0.208 50 K C 2.002 178.591 176.600 -0.019 0.000 1.048 50 K CA 1.703 57.992 56.287 0.004 0.000 0.928 50 K CB -0.186 32.318 32.500 0.006 0.000 0.713 50 K HN 0.442 nan 8.250 nan 0.000 0.442 51 Q N -0.416 119.348 119.800 -0.061 0.000 2.124 51 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 51 Q C 2.044 177.914 176.000 -0.217 0.000 0.977 51 Q CA 1.600 57.301 55.803 -0.171 0.000 0.850 51 Q CB -0.383 28.185 28.738 -0.283 0.000 0.901 51 Q HN 0.514 nan 8.270 nan 0.000 0.429 52 Y N 0.050 120.302 120.300 -0.081 0.000 2.206 52 Y HA -0.038 4.511 4.550 -0.001 0.000 0.292 52 Y C 2.470 178.330 175.900 -0.068 0.000 1.123 52 Y CA 0.868 58.919 58.100 -0.082 0.000 1.142 52 Y CB -0.322 38.062 38.460 -0.128 0.000 1.006 52 Y HN 0.009 nan 8.280 nan 0.000 0.518 53 M N -0.280 119.369 119.600 0.082 0.000 2.117 53 M HA -0.236 4.244 4.480 -0.001 0.000 0.262 53 M C 1.422 177.746 176.300 0.040 0.000 1.065 53 M CA 1.663 56.991 55.300 0.048 0.000 1.114 53 M CB -0.378 32.242 32.600 0.033 0.000 1.361 53 M HN 0.151 nan 8.290 nan 0.000 0.408 54 D N 0.233 120.645 120.400 0.019 0.000 2.182 54 D HA -0.111 4.528 4.640 -0.001 0.000 0.201 54 D C 1.859 178.163 176.300 0.007 0.000 0.986 54 D CA 1.191 55.197 54.000 0.010 0.000 0.847 54 D CB -0.133 40.661 40.800 -0.009 0.000 0.942 54 D HN 0.352 nan 8.370 nan 0.000 0.467 55 R N -0.986 119.514 120.500 -0.000 0.000 2.300 55 R HA 0.233 4.572 4.340 -0.001 0.000 0.199 55 R C 1.322 177.638 176.300 0.025 0.000 0.920 55 R CA 0.582 56.682 56.100 0.001 0.000 1.046 55 R CB 0.554 30.839 30.300 -0.025 0.000 0.984 55 R HN 0.122 nan 8.270 nan 0.000 0.493 56 G N 1.382 110.207 108.800 0.042 0.000 2.143 56 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.249 56 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.249 56 G C -0.361 174.577 174.900 0.063 0.000 0.981 56 G CA 0.114 45.245 45.100 0.051 0.000 0.665 56 G HN 0.252 nan 8.290 nan 0.000 0.528 57 D N -0.309 120.144 120.400 0.088 0.000 2.387 57 D HA 0.564 5.204 4.640 -0.001 0.000 0.251 57 D C 1.155 177.514 176.300 0.099 0.000 1.141 57 D CA -0.333 53.737 54.000 0.117 0.000 0.987 57 D CB 0.842 41.768 40.800 0.210 0.000 1.116 57 D HN 0.201 nan 8.370 nan 0.000 0.491 58 L N 0.796 122.047 121.223 0.047 0.000 2.350 58 L HA 0.238 4.577 4.340 -0.001 0.000 0.275 58 L C 0.072 176.798 176.870 -0.240 0.000 1.099 58 L CA -0.889 53.927 54.840 -0.039 0.000 0.808 58 L CB 1.266 43.307 42.059 -0.030 0.000 1.149 58 L HN -0.001 nan 8.230 nan 0.000 0.442 59 V N 3.614 123.321 119.914 -0.345 0.000 2.715 59 V HA 0.101 4.220 4.120 -0.001 0.000 0.299 59 V C -1.835 173.981 176.094 -0.464 0.000 1.054 59 V CA -1.217 60.673 62.300 -0.684 0.000 1.077 59 V CB 0.615 32.009 31.823 -0.715 0.000 0.972 59 V HN 0.664 nan 8.190 nan 0.000 0.484 60 P HA 0.010 nan 4.420 nan 0.000 0.267 60 P C 0.394 177.639 177.300 -0.092 0.000 1.201 60 P CA 0.050 62.998 63.100 -0.253 0.000 0.775 60 P CB 0.461 32.035 31.700 -0.209 0.000 0.854 61 D N 1.511 121.886 120.400 -0.041 0.000 2.084 61 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 61 D C 1.696 178.029 176.300 0.055 0.000 0.990 61 D CA 1.462 55.476 54.000 0.023 0.000 0.826 61 D CB -0.423 40.379 40.800 0.003 0.000 0.971 61 D HN 0.664 nan 8.370 nan 0.000 0.453 62 E N 1.127 121.343 120.200 0.026 0.000 2.086 62 E HA -0.194 4.155 4.350 -0.001 0.000 0.200 62 E C 2.117 178.744 176.600 0.045 0.000 1.012 62 E CA 1.452 57.871 56.400 0.033 0.000 0.812 62 E CB -0.336 29.375 29.700 0.017 0.000 0.743 62 E HN 0.057 nan 8.360 nan 0.000 0.453 63 V N 1.283 121.222 119.914 0.043 0.000 2.358 63 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 63 V C 2.479 178.646 176.094 0.122 0.000 1.047 63 V CA 2.220 64.561 62.300 0.068 0.000 1.035 63 V CB -0.660 31.192 31.823 0.048 0.000 0.658 63 V HN 0.456 nan 8.190 nan 0.000 0.452 64 T N 0.152 114.812 114.554 0.177 0.000 2.777 64 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 64 T C 1.832 176.585 174.700 0.088 0.000 1.040 64 T CA 1.639 63.886 62.100 0.246 0.000 1.141 64 T CB -0.250 68.840 68.868 0.371 0.000 0.868 64 T HN 0.326 nan 8.240 nan 0.000 0.444 65 I N 1.259 121.919 120.570 0.150 0.000 2.286 65 I HA -0.112 4.058 4.170 -0.001 0.000 0.248 65 I C 2.865 178.958 176.117 -0.041 0.000 1.115 65 I CA 1.207 62.567 61.300 0.100 0.000 1.392 65 I CB -0.681 37.415 38.000 0.159 0.000 1.065 65 I HN 0.318 nan 8.210 nan 0.000 0.418 66 G N 1.894 110.686 108.800 -0.013 0.000 2.446 66 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 66 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 66 G C 1.660 176.507 174.900 -0.088 0.000 1.168 66 G CA 1.115 46.193 45.100 -0.036 0.000 0.771 66 G HN 0.596 nan 8.290 nan 0.000 0.551 67 I N -1.275 119.228 120.570 -0.111 0.000 2.394 67 I HA -0.010 4.159 4.170 -0.001 0.000 0.251 67 I C 2.315 178.275 176.117 -0.262 0.000 1.136 67 I CA 0.672 61.871 61.300 -0.168 0.000 1.425 67 I CB -0.348 37.540 38.000 -0.186 0.000 1.079 67 I HN 0.006 nan 8.210 nan 0.000 0.425 68 V N 1.517 121.208 119.914 -0.371 0.000 2.379 68 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 68 V C 2.887 178.776 176.094 -0.341 0.000 1.044 68 V CA 2.107 64.107 62.300 -0.500 0.000 1.036 68 V CB -0.865 30.363 31.823 -0.992 0.000 0.664 68 V HN 0.477 nan 8.190 nan 0.000 0.453 69 R N 0.214 120.569 120.500 -0.241 0.000 2.091 69 R HA -0.209 4.130 4.340 -0.001 0.000 0.238 69 R C 2.249 178.465 176.300 -0.141 0.000 1.136 69 R CA 2.058 58.065 56.100 -0.155 0.000 0.959 69 R CB -0.167 30.080 30.300 -0.089 0.000 0.856 69 R HN 0.622 nan 8.270 nan 0.000 0.437 70 E N -0.547 119.572 120.200 -0.134 0.000 2.106 70 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 70 E C 2.067 178.589 176.600 -0.129 0.000 0.984 70 E CA 0.991 57.325 56.400 -0.110 0.000 0.806 70 E CB -0.042 29.601 29.700 -0.094 0.000 0.750 70 E HN 0.118 nan 8.360 nan 0.000 0.458 71 R N 1.143 121.540 120.500 -0.172 0.000 2.075 71 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 71 R C 1.947 178.129 176.300 -0.196 0.000 1.126 71 R CA 1.085 57.077 56.100 -0.180 0.000 0.963 71 R CB -0.379 29.789 30.300 -0.220 0.000 0.858 71 R HN 0.156 nan 8.270 nan 0.000 0.435 72 L N 0.699 121.774 121.223 -0.248 0.000 2.465 72 L HA -0.018 4.321 4.340 -0.001 0.000 0.224 72 L C 1.756 178.515 176.870 -0.184 0.000 1.145 72 L CA 1.208 55.869 54.840 -0.298 0.000 0.834 72 L CB -0.304 41.526 42.059 -0.381 0.000 0.944 72 L HN 0.343 nan 8.230 nan 0.000 0.451 73 S N -1.580 114.043 115.700 -0.129 0.000 2.562 73 S HA 0.024 4.493 4.470 -0.001 0.000 0.221 73 S C 0.824 175.389 174.600 -0.058 0.000 0.975 73 S CA -0.230 57.922 58.200 -0.079 0.000 0.918 73 S CB -0.111 63.051 63.200 -0.064 0.000 0.772 73 S HN 0.251 nan 8.310 nan 0.000 0.531 74 K N 1.637 121.997 120.400 -0.067 0.000 2.258 74 K HA 0.161 4.480 4.320 -0.001 0.000 0.264 74 K C -0.002 176.584 176.600 -0.023 0.000 1.007 74 K CA -0.207 56.054 56.287 -0.043 0.000 0.941 74 K CB 0.382 32.853 32.500 -0.048 0.000 0.966 74 K HN 0.045 nan 8.250 nan 0.000 0.480 75 D N 1.710 122.103 120.400 -0.010 0.000 2.218 75 D HA -0.167 4.472 4.640 -0.001 0.000 0.204 75 D C 1.216 177.525 176.300 0.016 0.000 0.976 75 D CA 1.243 55.246 54.000 0.004 0.000 0.853 75 D CB -0.092 40.710 40.800 0.004 0.000 0.939 75 D HN 0.622 nan 8.370 nan 0.000 0.481 76 D N -0.128 120.280 120.400 0.013 0.000 2.392 76 D HA -0.108 4.531 4.640 -0.001 0.000 0.228 76 D C 1.058 177.390 176.300 0.054 0.000 1.003 76 D CA 0.158 54.175 54.000 0.028 0.000 0.917 76 D CB -0.676 40.136 40.800 0.020 0.000 0.890 76 D HN 0.157 nan 8.370 nan 0.000 0.532 77 C N 0.461 119.796 119.300 0.058 0.000 2.855 77 C HA 0.209 4.668 4.460 -0.001 0.000 0.279 77 C C 2.165 177.251 174.990 0.161 0.000 1.270 77 C CA -0.527 58.572 59.018 0.133 0.000 1.702 77 C CB -0.294 27.481 27.740 0.059 0.000 1.949 77 C HN 0.256 nan 8.230 nan 0.000 0.618 78 Q N 1.521 121.374 119.800 0.089 0.000 2.124 78 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 78 Q C 1.384 177.420 176.000 0.059 0.000 0.977 78 Q CA 1.284 57.128 55.803 0.070 0.000 0.850 78 Q CB -0.333 28.429 28.738 0.041 0.000 0.901 78 Q HN 0.623 nan 8.270 nan 0.000 0.429 79 N N 0.077 118.810 118.700 0.054 0.000 2.461 79 N HA 0.112 4.851 4.740 -0.001 0.000 0.188 79 N C 0.530 176.037 175.510 -0.006 0.000 1.134 79 N CA 0.913 53.979 53.050 0.027 0.000 0.878 79 N CB 0.869 39.377 38.487 0.035 0.000 0.972 79 N HN 0.288 nan 8.380 nan 0.000 0.456 80 G N 0.178 108.986 108.800 0.013 0.000 2.353 80 G HA2 0.187 4.146 3.960 -0.001 0.000 0.615 80 G HA3 0.187 4.146 3.960 -0.001 0.000 0.615 80 G C -1.457 173.442 174.900 -0.002 0.000 1.280 80 G CA -0.622 44.387 45.100 -0.153 0.000 1.000 80 G HN 0.182 nan 8.290 nan 0.000 0.516 81 F N -2.873 117.059 119.950 -0.030 0.000 2.842 81 F HA 0.775 5.301 4.527 -0.002 0.000 0.319 81 F C -1.562 174.231 175.800 -0.010 0.000 1.159 81 F CA -1.426 56.569 58.000 -0.008 0.000 0.902 81 F CB 1.355 40.352 39.000 -0.005 0.000 1.311 81 F HN 1.021 nan 8.300 nan 0.000 0.453 82 L N 2.889 124.277 121.223 0.275 0.000 2.372 82 L HA 0.645 4.985 4.340 -0.001 0.000 0.273 82 L C -1.562 175.487 176.870 0.298 0.000 0.989 82 L CA -0.693 54.263 54.840 0.194 0.000 0.841 82 L CB 1.399 43.510 42.059 0.087 0.000 1.225 82 L HN 0.732 nan 8.230 nan 0.000 0.414 83 L N 4.475 125.883 121.223 0.308 0.000 2.290 83 L HA 0.407 4.746 4.340 -0.001 0.000 0.284 83 L C -0.524 176.480 176.870 0.224 0.000 1.078 83 L CA -0.241 54.755 54.840 0.260 0.000 0.815 83 L CB 1.141 43.376 42.059 0.294 0.000 1.162 83 L HN 0.590 nan 8.230 nan 0.000 0.435 84 D N 2.770 123.306 120.400 0.227 0.000 2.462 84 D HA 0.436 5.076 4.640 -0.001 0.000 0.245 84 D C 0.719 177.129 176.300 0.184 0.000 1.122 84 D CA 0.187 54.319 54.000 0.221 0.000 0.864 84 D CB 1.502 42.523 40.800 0.368 0.000 1.098 84 D HN 0.681 nan 8.370 nan 0.000 0.541 85 G N 3.046 111.949 108.800 0.172 0.000 2.175 85 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.244 85 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.244 85 G C -0.093 174.936 174.900 0.215 0.000 0.982 85 G CA 0.183 45.382 45.100 0.165 0.000 0.641 85 G HN 0.511 nan 8.290 nan 0.000 0.527 86 F N 2.420 122.405 119.950 0.059 0.000 2.574 86 F HA 0.676 5.202 4.527 -0.002 0.000 0.313 86 F C -2.422 173.422 175.800 0.074 0.000 1.130 86 F CA -2.144 55.886 58.000 0.050 0.000 0.936 86 F CB 2.532 41.539 39.000 0.013 0.000 1.219 86 F HN -0.036 nan 8.300 nan 0.000 0.445 87 P HA 0.335 nan 4.420 nan 0.000 0.278 87 P C -1.002 176.103 177.300 -0.326 0.000 1.258 87 P CA -0.402 62.182 63.100 -0.860 0.000 0.811 87 P CB 1.518 32.795 31.700 -0.705 0.000 1.063 88 R N -1.135 119.177 120.500 -0.313 0.000 2.566 88 R HA 0.295 4.634 4.340 -0.001 0.000 0.388 88 R C -0.166 176.051 176.300 -0.138 0.000 0.989 88 R CA -0.377 55.643 56.100 -0.133 0.000 1.164 88 R CB -0.115 30.167 30.300 -0.030 0.000 1.459 88 R HN 0.501 nan 8.270 nan 0.000 0.553 89 T N -3.685 110.740 114.554 -0.215 0.000 2.883 89 T HA 0.295 4.645 4.350 -0.001 0.000 0.301 89 T C 0.928 175.455 174.700 -0.289 0.000 1.158 89 T CA -0.728 61.256 62.100 -0.193 0.000 1.007 89 T CB 2.027 70.809 68.868 -0.143 0.000 1.186 89 T HN -0.190 nan 8.240 nan 0.000 0.499 90 V N 1.459 121.203 119.914 -0.283 0.000 2.407 90 V HA -0.077 4.042 4.120 -0.001 0.000 0.248 90 V C 3.122 178.998 176.094 -0.364 0.000 1.055 90 V CA 2.484 64.535 62.300 -0.415 0.000 1.049 90 V CB -1.469 30.183 31.823 -0.284 0.000 0.662 90 V HN 1.075 nan 8.190 nan 0.000 0.455 91 A N -0.815 121.876 122.820 -0.215 0.000 1.933 91 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 91 A C 2.186 179.683 177.584 -0.145 0.000 1.175 91 A CA 1.917 53.870 52.037 -0.141 0.000 0.628 91 A CB -0.449 18.503 19.000 -0.081 0.000 0.814 91 A HN 0.624 nan 8.150 nan 0.000 0.444 92 Q N -0.775 118.897 119.800 -0.213 0.000 2.119 92 Q HA -0.057 4.282 4.340 -0.001 0.000 0.201 92 Q C 2.411 178.224 176.000 -0.311 0.000 0.972 92 Q CA 1.237 56.870 55.803 -0.283 0.000 0.847 92 Q CB -0.344 28.042 28.738 -0.586 0.000 0.903 92 Q HN 0.695 nan 8.270 nan 0.000 0.433 93 A N 1.363 123.953 122.820 -0.383 0.000 1.898 93 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 93 A C 1.838 179.329 177.584 -0.156 0.000 1.181 93 A CA 1.304 53.135 52.037 -0.345 0.000 0.620 93 A CB -0.328 18.149 19.000 -0.871 0.000 0.819 93 A HN 0.300 nan 8.150 nan 0.000 0.442 94 E N -0.099 119.986 120.200 -0.192 0.000 2.077 94 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 94 E C 2.312 178.959 176.600 0.079 0.000 0.989 94 E CA 0.954 57.376 56.400 0.036 0.000 0.800 94 E CB -0.303 29.408 29.700 0.018 0.000 0.746 94 E HN 0.609 nan 8.360 nan 0.000 0.452 95 A N 1.508 124.359 122.820 0.052 0.000 1.902 95 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 95 A C 2.194 179.870 177.584 0.153 0.000 1.181 95 A CA 0.989 53.086 52.037 0.100 0.000 0.623 95 A CB -0.516 18.553 19.000 0.116 0.000 0.818 95 A HN 0.211 nan 8.150 nan 0.000 0.443 96 L N -0.088 121.255 121.223 0.200 0.000 2.083 96 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 96 L C 2.201 179.206 176.870 0.224 0.000 1.083 96 L CA 2.197 57.197 54.840 0.265 0.000 0.752 96 L CB -0.621 41.642 42.059 0.340 0.000 0.899 96 L HN 0.359 nan 8.230 nan 0.000 0.433 97 E N -0.412 119.928 120.200 0.234 0.000 2.038 97 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 97 E C 2.206 178.902 176.600 0.161 0.000 1.000 97 E CA 2.117 58.656 56.400 0.232 0.000 0.803 97 E CB -0.801 29.048 29.700 0.248 0.000 0.750 97 E HN 0.721 nan 8.360 nan 0.000 0.448 98 T N -1.026 113.605 114.554 0.128 0.000 2.904 98 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 98 T C 2.015 176.761 174.700 0.078 0.000 1.059 98 T CA 1.197 63.352 62.100 0.092 0.000 1.137 98 T CB -0.120 68.792 68.868 0.072 0.000 0.879 98 T HN 0.035 nan 8.240 nan 0.000 0.467 99 M N 0.274 119.924 119.600 0.084 0.000 2.117 99 M HA 0.056 4.535 4.480 -0.001 0.000 0.262 99 M C 2.138 178.469 176.300 0.051 0.000 1.065 99 M CA 1.636 56.969 55.300 0.055 0.000 1.114 99 M CB -0.253 32.381 32.600 0.057 0.000 1.361 99 M HN 0.319 nan 8.290 nan 0.000 0.408 100 L N -0.564 120.712 121.223 0.088 0.000 2.072 100 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 100 L C 2.715 179.635 176.870 0.083 0.000 1.079 100 L CA 0.982 55.882 54.840 0.100 0.000 0.752 100 L CB -0.938 41.215 42.059 0.156 0.000 0.906 100 L HN 0.351 nan 8.230 nan 0.000 0.436 101 A N 0.042 122.912 122.820 0.083 0.000 1.908 101 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 101 A C 1.859 179.471 177.584 0.048 0.000 1.181 101 A CA 2.040 54.117 52.037 0.066 0.000 0.627 101 A CB -0.556 18.484 19.000 0.068 0.000 0.818 101 A HN 0.353 nan 8.150 nan 0.000 0.445 102 D N -0.105 120.320 120.400 0.042 0.000 2.263 102 D HA -0.116 4.523 4.640 -0.001 0.000 0.208 102 D C 1.516 177.830 176.300 0.023 0.000 0.971 102 D CA 1.503 55.520 54.000 0.028 0.000 0.867 102 D CB -0.249 40.564 40.800 0.022 0.000 0.929 102 D HN 0.782 nan 8.370 nan 0.000 0.492 103 I N -4.698 115.889 120.570 0.029 0.000 3.974 103 I HA 0.400 4.569 4.170 -0.001 0.000 0.334 103 I C 0.944 177.083 176.117 0.036 0.000 1.437 103 I CA -0.026 61.290 61.300 0.026 0.000 1.113 103 I CB 0.263 38.274 38.000 0.019 0.000 1.063 103 I HN -0.085 nan 8.210 nan 0.000 0.400 104 G N 2.168 110.990 108.800 0.038 0.000 2.198 104 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.257 104 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.257 104 G C -0.019 174.905 174.900 0.039 0.000 1.042 104 G CA 0.055 45.176 45.100 0.034 0.000 0.791 104 G HN 0.602 nan 8.290 nan 0.000 0.502 105 R N -0.855 119.679 120.500 0.057 0.000 2.888 105 R HA 0.822 5.162 4.340 -0.001 0.000 0.266 105 R C -0.307 176.026 176.300 0.054 0.000 1.020 105 R CA -0.945 55.190 56.100 0.059 0.000 0.963 105 R CB 1.677 32.052 30.300 0.124 0.000 1.197 105 R HN 0.072 nan 8.270 nan 0.000 0.481 106 K N 1.368 121.768 120.400 0.001 0.000 2.469 106 K HA 0.394 4.713 4.320 -0.001 0.000 0.254 106 K C -0.845 175.649 176.600 -0.177 0.000 0.939 106 K CA -0.789 55.475 56.287 -0.038 0.000 0.812 106 K CB 2.313 34.789 32.500 -0.040 0.000 1.301 106 K HN 0.357 nan 8.250 nan 0.000 0.433 107 L N 2.187 123.223 121.223 -0.312 0.000 2.439 107 L HA 0.034 4.373 4.340 -0.001 0.000 0.269 107 L C 1.216 177.663 176.870 -0.704 0.000 1.179 107 L CA 0.132 54.679 54.840 -0.488 0.000 0.828 107 L CB 0.402 42.138 42.059 -0.537 0.000 1.106 107 L HN 0.629 nan 8.230 nan 0.000 0.467 108 D N 0.827 120.888 120.400 -0.566 0.000 2.355 108 D HA 0.029 4.669 4.640 -0.001 0.000 0.233 108 D C -0.469 175.439 176.300 -0.652 0.000 0.997 108 D CA 1.421 55.031 54.000 -0.649 0.000 0.920 108 D CB 0.341 40.748 40.800 -0.655 0.000 1.063 108 D HN 0.225 nan 8.370 nan 0.000 0.465 109 Y N -0.463 119.694 120.300 -0.237 0.000 2.545 109 Y HA 0.443 4.992 4.550 -0.002 0.000 0.348 109 Y C -0.293 175.512 175.900 -0.158 0.000 1.002 109 Y CA -1.106 56.909 58.100 -0.142 0.000 1.039 109 Y CB 2.084 40.483 38.460 -0.102 0.000 1.271 109 Y HN -0.376 nan 8.280 nan 0.000 0.467 110 V N 4.533 124.489 119.914 0.070 0.000 2.326 110 V HA 0.367 4.486 4.120 -0.001 0.000 0.281 110 V C -0.354 175.752 176.094 0.021 0.000 1.015 110 V CA -0.678 61.572 62.300 -0.083 0.000 0.823 110 V CB 0.707 32.297 31.823 -0.389 0.000 1.009 110 V HN 0.555 nan 8.190 nan 0.000 0.436 111 I N 4.997 125.585 120.570 0.031 0.000 2.322 111 I HA 0.256 4.425 4.170 -0.001 0.000 0.292 111 I C 0.051 176.225 176.117 0.096 0.000 1.060 111 I CA -0.345 60.977 61.300 0.036 0.000 1.309 111 I CB 0.415 38.419 38.000 0.007 0.000 1.415 111 I HN 0.608 nan 8.210 nan 0.000 0.492 112 H N 8.021 127.090 119.070 -0.001 0.000 2.690 112 H HA 0.444 5.000 4.556 -0.001 0.000 0.289 112 H C -0.617 174.715 175.328 0.008 0.000 1.089 112 H CA -0.719 55.339 56.048 0.017 0.000 1.299 112 H CB 0.510 30.293 29.762 0.035 0.000 1.405 112 H HN 0.461 nan 8.280 nan 0.000 0.463 113 I N 4.851 125.364 120.570 -0.095 0.000 2.308 113 I HA 0.063 4.232 4.170 -0.001 0.000 0.293 113 I C 0.073 176.017 176.117 -0.288 0.000 1.078 113 I CA -0.262 60.936 61.300 -0.170 0.000 1.292 113 I CB 0.378 38.350 38.000 -0.048 0.000 1.423 113 I HN 0.584 nan 8.210 nan 0.000 0.493 114 D N 6.483 126.632 120.400 -0.418 0.000 2.249 114 D HA 0.522 5.161 4.640 -0.001 0.000 0.246 114 D C -0.928 175.290 176.300 -0.137 0.000 1.114 114 D CA -0.025 53.776 54.000 -0.332 0.000 0.854 114 D CB 1.376 41.945 40.800 -0.384 0.000 1.132 114 D HN 0.114 nan 8.370 nan 0.000 0.461 115 V N 4.049 123.925 119.914 -0.064 0.000 2.888 115 V HA 0.397 4.516 4.120 -0.001 0.000 0.309 115 V C 0.263 176.355 176.094 -0.004 0.000 1.114 115 V CA -1.013 61.265 62.300 -0.038 0.000 0.940 115 V CB 2.166 33.968 31.823 -0.034 0.000 1.021 115 V HN 0.491 nan 8.190 nan 0.000 0.426 116 R N 1.664 122.162 120.500 -0.003 0.000 2.679 116 R HA 0.131 4.470 4.340 -0.001 0.000 0.268 116 R C 1.275 177.591 176.300 0.027 0.000 1.044 116 R CA 0.003 56.112 56.100 0.014 0.000 1.105 116 R CB 0.517 30.824 30.300 0.011 0.000 0.989 116 R HN 0.731 nan 8.270 nan 0.000 0.447 117 Q N 1.104 120.924 119.800 0.034 0.000 2.096 117 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 117 Q C 0.960 176.988 176.000 0.047 0.000 0.982 117 Q CA 1.398 57.226 55.803 0.042 0.000 0.850 117 Q CB 0.061 28.823 28.738 0.040 0.000 0.901 117 Q HN 0.593 nan 8.270 nan 0.000 0.422 118 D N 0.082 120.508 120.400 0.044 0.000 2.144 118 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 118 D C 1.954 178.296 176.300 0.070 0.000 0.984 118 D CA 0.863 54.894 54.000 0.052 0.000 0.834 118 D CB 0.021 40.848 40.800 0.045 0.000 0.955 118 D HN 0.053 nan 8.370 nan 0.000 0.465 119 V N 0.928 120.879 119.914 0.062 0.000 2.453 119 V HA -0.161 3.958 4.120 -0.001 0.000 0.247 119 V C 2.622 178.774 176.094 0.096 0.000 1.048 119 V CA 0.826 63.174 62.300 0.079 0.000 1.049 119 V CB -0.342 31.494 31.823 0.023 0.000 0.672 119 V HN 0.193 nan 8.190 nan 0.000 0.457 120 L N -0.906 120.360 121.223 0.070 0.000 2.079 120 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 120 L C 2.546 179.479 176.870 0.105 0.000 1.081 120 L CA 1.846 56.733 54.840 0.079 0.000 0.752 120 L CB -0.579 41.517 42.059 0.062 0.000 0.896 120 L HN 0.388 nan 8.230 nan 0.000 0.433 121 M N 0.026 119.682 119.600 0.094 0.000 2.080 121 M HA -0.217 4.262 4.480 -0.001 0.000 0.260 121 M C 2.134 178.507 176.300 0.122 0.000 1.068 121 M CA 1.825 57.180 55.300 0.091 0.000 1.109 121 M CB -0.336 32.307 32.600 0.072 0.000 1.342 121 M HN 0.079 nan 8.290 nan 0.000 0.405 122 E N -0.187 120.110 120.200 0.161 0.000 2.072 122 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 122 E C 2.200 179.034 176.600 0.390 0.000 0.982 122 E CA 0.826 57.358 56.400 0.220 0.000 0.803 122 E CB -0.456 29.383 29.700 0.232 0.000 0.755 122 E HN 0.511 nan 8.360 nan 0.000 0.453 123 R N 0.554 121.287 120.500 0.387 0.000 2.096 123 R HA -0.107 4.232 4.340 -0.001 0.000 0.240 123 R C 2.547 179.081 176.300 0.391 0.000 1.139 123 R CA 0.978 57.336 56.100 0.430 0.000 0.952 123 R CB -0.758 29.663 30.300 0.202 0.000 0.854 123 R HN 0.253 nan 8.270 nan 0.000 0.436 124 L N -0.021 121.330 121.223 0.215 0.000 2.127 124 L HA -0.068 4.272 4.340 -0.001 0.000 0.203 124 L C 2.583 179.485 176.870 0.053 0.000 1.080 124 L CA 1.526 56.438 54.840 0.119 0.000 0.768 124 L CB -0.809 41.302 42.059 0.087 0.000 0.924 124 L HN 0.282 nan 8.230 nan 0.000 0.444 125 T N -3.148 111.438 114.554 0.053 0.000 2.962 125 T HA -0.067 4.282 4.350 -0.001 0.000 0.270 125 T C 1.656 176.303 174.700 -0.088 0.000 1.088 125 T CA 1.024 63.121 62.100 -0.005 0.000 1.127 125 T CB -0.455 68.420 68.868 0.011 0.000 0.883 125 T HN 0.372 nan 8.240 nan 0.000 0.493 126 G N 0.748 109.447 108.800 -0.169 0.000 3.088 126 G HA2 0.170 4.129 3.960 -0.001 0.000 0.217 126 G HA3 0.170 4.129 3.960 -0.001 0.000 0.217 126 G C 0.563 175.014 174.900 -0.750 0.000 1.159 126 G CA -0.730 44.080 45.100 -0.483 0.000 0.760 126 G HN 0.604 nan 8.290 nan 0.000 0.550 127 R N 0.830 121.073 120.500 -0.428 0.000 2.491 127 R HA 0.359 4.698 4.340 -0.001 0.000 0.283 127 R C -0.547 175.630 176.300 -0.205 0.000 1.072 127 R CA -0.148 55.799 56.100 -0.256 0.000 1.048 127 R CB 0.404 30.668 30.300 -0.061 0.000 0.983 127 R HN -0.102 nan 8.270 nan 0.000 0.450 128 R N 4.669 125.073 120.500 -0.159 0.000 2.628 128 R HA 0.466 4.805 4.340 -0.001 0.000 0.288 128 R C -0.839 175.400 176.300 -0.101 0.000 0.980 128 R CA -0.805 55.204 56.100 -0.153 0.000 0.891 128 R CB 1.630 31.864 30.300 -0.110 0.000 1.188 128 R HN 0.638 nan 8.270 nan 0.000 0.450 129 I N 0.621 121.036 120.570 -0.257 0.000 2.646 129 I HA 0.311 4.480 4.170 -0.001 0.000 0.299 129 I C 0.225 176.314 176.117 -0.047 0.000 1.036 129 I CA -0.980 60.214 61.300 -0.176 0.000 1.074 129 I CB 2.324 40.129 38.000 -0.325 0.000 1.258 129 I HN 0.468 nan 8.210 nan 0.000 0.430 130 C N 5.394 124.776 119.300 0.137 0.000 2.576 130 C HA 0.161 4.620 4.460 -0.001 0.000 0.401 130 C C 2.018 177.177 174.990 0.282 0.000 1.314 130 C CA -0.185 58.958 59.018 0.207 0.000 1.855 130 C CB -0.098 27.766 27.740 0.207 0.000 2.537 130 C HN 0.918 nan 8.230 nan 0.000 0.578 131 R N 3.256 123.954 120.500 0.330 0.000 2.189 131 R HA -0.058 4.281 4.340 -0.001 0.000 0.223 131 R C 1.782 178.156 176.300 0.122 0.000 1.092 131 R CA 1.769 58.017 56.100 0.246 0.000 0.989 131 R CB -0.076 30.251 30.300 0.046 0.000 0.876 131 R HN 0.827 nan 8.270 nan 0.000 0.457 132 N N -1.002 117.764 118.700 0.109 0.000 2.278 132 N HA -0.088 4.651 4.740 -0.001 0.000 0.181 132 N C 1.676 177.231 175.510 0.074 0.000 1.023 132 N CA 1.150 54.244 53.050 0.073 0.000 0.862 132 N CB 0.201 38.724 38.487 0.061 0.000 1.003 132 N HN 0.349 nan 8.380 nan 0.000 0.431 133 C N -1.699 117.655 119.300 0.089 0.000 3.336 133 C HA 0.620 5.079 4.460 -0.001 0.000 0.291 133 C C 1.508 176.543 174.990 0.074 0.000 1.363 133 C CA -0.018 59.045 59.018 0.074 0.000 1.737 133 C CB -0.101 27.682 27.740 0.070 0.000 2.274 133 C HN 0.494 nan 8.230 nan 0.000 0.663 134 G N 1.271 110.129 108.800 0.097 0.000 2.179 134 G HA2 0.059 4.018 3.960 -0.001 0.000 0.260 134 G HA3 0.059 4.018 3.960 -0.001 0.000 0.260 134 G C 0.358 175.283 174.900 0.041 0.000 0.977 134 G CA 0.350 45.497 45.100 0.079 0.000 0.641 134 G HN 1.684 nan 8.290 nan 0.000 0.533 135 A N 0.160 123.008 122.820 0.046 0.000 2.540 135 A HA 0.569 4.888 4.320 -0.001 0.000 0.239 135 A C 0.763 178.268 177.584 -0.132 0.000 1.061 135 A CA 1.491 53.499 52.037 -0.050 0.000 0.758 135 A CB 0.278 19.274 19.000 -0.006 0.000 0.991 135 A HN 0.801 nan 8.150 nan 0.000 0.502 136 T N 2.216 116.597 114.554 -0.287 0.000 2.829 136 T HA 0.607 4.957 4.350 -0.001 0.000 0.282 136 T C -0.902 173.433 174.700 -0.609 0.000 0.990 136 T CA 0.275 62.213 62.100 -0.269 0.000 1.028 136 T CB 0.421 69.215 68.868 -0.122 0.000 0.951 136 T HN 0.480 nan 8.240 nan 0.000 0.460 137 Y N 0.268 120.443 120.300 -0.209 0.000 2.665 137 Y HA 0.572 5.120 4.550 -0.004 0.000 0.336 137 Y C 0.072 175.838 175.900 -0.223 0.000 1.085 137 Y CA -1.160 56.693 58.100 -0.411 0.000 1.096 137 Y CB 1.608 39.879 38.460 -0.316 0.000 1.301 137 Y HN 0.560 nan 8.280 nan 0.000 0.493 138 H N 1.515 120.530 119.070 -0.093 0.000 3.017 138 H HA 0.235 4.790 4.556 -0.002 0.000 0.340 138 H C -0.319 174.993 175.328 -0.028 0.000 1.014 138 H CA -0.479 55.564 56.048 -0.009 0.000 1.341 138 H CB 1.726 31.553 29.762 0.109 0.000 1.739 138 H HN 0.586 nan 8.280 nan 0.000 0.506 139 L N 4.740 125.850 121.223 -0.188 0.000 2.187 139 L HA -0.176 4.163 4.340 -0.001 0.000 0.213 139 L C 1.929 178.800 176.870 0.003 0.000 1.100 139 L CA 1.288 56.078 54.840 -0.084 0.000 0.765 139 L CB -0.526 41.439 42.059 -0.156 0.000 0.904 139 L HN 0.643 nan 8.230 nan 0.000 0.437 140 I N -2.519 118.112 120.570 0.101 0.000 2.681 140 I HA -0.074 4.095 4.170 -0.001 0.000 0.247 140 I C 2.177 178.173 176.117 -0.201 0.000 1.091 140 I CA 0.938 62.116 61.300 -0.203 0.000 1.442 140 I CB -1.045 36.555 38.000 -0.667 0.000 1.219 140 I HN 0.058 nan 8.210 nan 0.000 0.451 141 F N 0.241 120.264 119.950 0.122 0.000 2.512 141 F HA 0.014 4.539 4.527 -0.003 0.000 0.296 141 F C 1.065 176.965 175.800 0.167 0.000 1.110 141 F CA 0.539 58.544 58.000 0.008 0.000 1.446 141 F CB -0.486 38.376 39.000 -0.231 0.000 1.092 141 F HN 0.205 nan 8.300 nan 0.000 0.554 142 H N -0.138 119.097 119.070 0.275 0.000 2.838 142 H HA 0.273 4.831 4.556 0.004 0.000 0.234 142 H C -3.295 172.185 175.328 0.252 0.000 1.397 142 H CA -2.925 53.255 56.048 0.220 0.000 1.470 142 H CB 0.529 30.401 29.762 0.184 0.000 1.974 142 H HN -0.154 nan 8.280 nan 0.000 0.625 143 P HA 0.283 nan 4.420 nan 0.000 0.276 143 P C -2.614 174.787 177.300 0.168 0.000 1.244 143 P CA -1.406 61.782 63.100 0.145 0.000 0.801 143 P CB 1.302 33.050 31.700 0.080 0.000 1.006 144 P HA 0.095 nan 4.420 nan 0.000 0.274 144 P C 0.625 177.896 177.300 -0.048 0.000 1.246 144 P CA -0.201 62.782 63.100 -0.195 0.000 0.795 144 P CB 0.558 31.896 31.700 -0.603 0.000 1.006 145 A N 1.964 124.775 122.820 -0.014 0.000 1.883 145 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 145 A C 1.047 178.616 177.584 -0.024 0.000 1.186 145 A CA 1.611 53.651 52.037 0.006 0.000 0.624 145 A CB -0.509 18.502 19.000 0.019 0.000 0.822 145 A HN 0.425 nan 8.150 nan 0.000 0.444 146 K N -0.334 120.032 120.400 -0.058 0.000 2.324 146 K HA 0.450 4.769 4.320 -0.001 0.000 0.253 146 K C -3.079 173.465 176.600 -0.093 0.000 0.932 146 K CA -2.628 53.623 56.287 -0.059 0.000 0.799 146 K CB 1.339 33.811 32.500 -0.046 0.000 1.154 146 K HN -0.067 nan 8.250 nan 0.000 0.425 147 P HA -0.031 nan 4.420 nan 0.000 0.261 147 P C 0.598 177.844 177.300 -0.090 0.000 1.183 147 P CA 0.889 63.939 63.100 -0.083 0.000 0.761 147 P CB 0.367 32.035 31.700 -0.054 0.000 0.785 148 G N 1.600 110.332 108.800 -0.113 0.000 2.166 148 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.260 148 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.260 148 G C 0.012 174.853 174.900 -0.098 0.000 0.986 148 G CA 0.076 45.120 45.100 -0.093 0.000 0.683 148 G HN 0.528 nan 8.290 nan 0.000 0.527 149 V N 0.194 120.021 119.914 -0.146 0.000 2.487 149 V HA 0.516 4.635 4.120 -0.001 0.000 0.298 149 V C 0.882 176.850 176.094 -0.211 0.000 1.028 149 V CA -0.774 61.452 62.300 -0.123 0.000 0.860 149 V CB 1.615 33.389 31.823 -0.080 0.000 0.991 149 V HN 0.567 nan 8.190 nan 0.000 0.427 150 C N 4.185 123.406 119.300 -0.131 0.000 2.629 150 C HA 0.176 4.635 4.460 -0.001 0.000 0.410 150 C C 1.723 176.712 174.990 -0.001 0.000 1.339 150 C CA -0.117 58.849 59.018 -0.088 0.000 1.810 150 C CB -0.451 27.352 27.740 0.104 0.000 2.549 150 C HN 0.968 nan 8.230 nan 0.000 0.589 151 D N 3.081 123.523 120.400 0.069 0.000 2.178 151 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 151 D C 1.789 178.164 176.300 0.125 0.000 0.980 151 D CA 1.474 55.543 54.000 0.115 0.000 0.842 151 D CB 0.067 40.994 40.800 0.212 0.000 0.948 151 D HN 0.610 nan 8.370 nan 0.000 0.472 152 K N -0.114 120.387 120.400 0.168 0.000 2.076 152 K HA 0.005 4.324 4.320 -0.001 0.000 0.204 152 K C 2.065 178.712 176.600 0.079 0.000 1.051 152 K CA 0.968 57.324 56.287 0.115 0.000 0.949 152 K CB -0.180 32.390 32.500 0.117 0.000 0.726 152 K HN 0.369 nan 8.250 nan 0.000 0.443 153 C N -3.059 116.289 119.300 0.080 0.000 3.559 153 C HA 0.606 5.065 4.460 -0.001 0.000 0.314 153 C C 1.452 176.467 174.990 0.042 0.000 1.419 153 C CA -0.097 58.954 59.018 0.056 0.000 1.775 153 C CB 0.110 27.885 27.740 0.058 0.000 2.430 153 C HN 0.545 nan 8.230 nan 0.000 0.686 154 G N 0.893 109.716 108.800 0.038 0.000 2.179 154 G HA2 0.047 4.006 3.960 -0.001 0.000 0.260 154 G HA3 0.047 4.006 3.960 -0.001 0.000 0.260 154 G C 0.565 175.475 174.900 0.017 0.000 0.977 154 G CA 0.314 45.426 45.100 0.018 0.000 0.641 154 G HN 1.287 nan 8.290 nan 0.000 0.533 155 G N -0.446 108.375 108.800 0.035 0.000 2.667 155 G HA2 0.432 4.391 3.960 -0.001 0.000 0.250 155 G HA3 0.432 4.391 3.960 -0.001 0.000 0.250 155 G C 0.093 175.014 174.900 0.035 0.000 1.212 155 G CA 0.335 45.460 45.100 0.041 0.000 0.874 155 G HN 0.563 nan 8.290 nan 0.000 0.561 156 E N -0.229 119.998 120.200 0.046 0.000 2.316 156 E HA 0.179 4.529 4.350 -0.001 0.000 0.275 156 E C -0.146 176.520 176.600 0.109 0.000 1.029 156 E CA -0.263 56.169 56.400 0.052 0.000 0.871 156 E CB 0.414 30.141 29.700 0.045 0.000 1.022 156 E HN 0.232 nan 8.360 nan 0.000 0.418 157 L N 5.267 126.532 121.223 0.070 0.000 2.357 157 L HA 0.404 4.743 4.340 -0.001 0.000 0.273 157 L C -0.387 176.576 176.870 0.155 0.000 1.080 157 L CA -0.829 54.060 54.840 0.082 0.000 0.803 157 L CB 0.535 42.566 42.059 -0.048 0.000 1.174 157 L HN 0.592 nan 8.230 nan 0.000 0.443 158 Y N 0.010 120.309 120.300 -0.002 0.000 2.655 158 Y HA 0.496 5.046 4.550 -0.001 0.000 0.336 158 Y C -0.955 174.943 175.900 -0.004 0.000 1.154 158 Y CA -1.358 56.738 58.100 -0.007 0.000 1.055 158 Y CB 1.313 39.772 38.460 -0.000 0.000 1.295 158 Y HN 0.525 nan 8.280 nan 0.000 0.465 159 Q N 2.546 122.318 119.800 -0.047 0.000 2.271 159 Q HA 0.390 4.729 4.340 -0.001 0.000 0.258 159 Q C -0.536 175.442 176.000 -0.038 0.000 0.936 159 Q CA -0.926 54.802 55.803 -0.124 0.000 0.909 159 Q CB 1.229 29.948 28.738 -0.031 0.000 1.253 159 Q HN 0.843 nan 8.270 nan 0.000 0.440 160 R N 1.915 122.337 120.500 -0.131 0.000 2.698 160 R HA -0.026 4.313 4.340 -0.001 0.000 0.266 160 R C 0.960 177.310 176.300 0.083 0.000 1.026 160 R CA 0.756 56.871 56.100 0.026 0.000 1.102 160 R CB 0.501 30.795 30.300 -0.011 0.000 0.978 160 R HN 0.914 nan 8.270 nan 0.000 0.436 161 A N 3.094 125.987 122.820 0.123 0.000 1.892 161 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 161 A C 1.304 178.921 177.584 0.056 0.000 1.188 161 A CA 2.076 54.164 52.037 0.085 0.000 0.631 161 A CB -0.418 18.629 19.000 0.078 0.000 0.822 161 A HN 0.923 nan 8.150 nan 0.000 0.447 162 D N -1.031 119.401 120.400 0.054 0.000 2.336 162 D HA -0.004 4.635 4.640 -0.001 0.000 0.229 162 D C 0.044 176.367 176.300 0.038 0.000 1.061 162 D CA 0.502 54.529 54.000 0.045 0.000 0.875 162 D CB -0.322 40.509 40.800 0.052 0.000 0.904 162 D HN 0.284 nan 8.370 nan 0.000 0.525 163 D N 0.286 120.704 120.400 0.030 0.000 2.328 163 D HA 0.013 4.653 4.640 -0.001 0.000 0.221 163 D C 0.089 176.398 176.300 0.015 0.000 1.072 163 D CA -0.099 53.913 54.000 0.019 0.000 0.850 163 D CB -0.230 40.568 40.800 -0.003 0.000 0.922 163 D HN 0.515 nan 8.370 nan 0.000 0.516 164 N N -0.021 118.690 118.700 0.018 0.000 2.503 164 N HA -0.010 4.729 4.740 -0.001 0.000 0.267 164 N C 0.989 176.510 175.510 0.018 0.000 1.214 164 N CA -0.427 52.632 53.050 0.014 0.000 0.959 164 N CB 1.299 39.795 38.487 0.016 0.000 1.142 164 N HN -0.185 nan 8.380 nan 0.000 0.455 165 E N 0.887 121.096 120.200 0.015 0.000 2.086 165 E HA -0.343 4.006 4.350 -0.001 0.000 0.200 165 E C 1.696 178.309 176.600 0.021 0.000 1.012 165 E CA 1.721 58.133 56.400 0.020 0.000 0.812 165 E CB -0.297 29.413 29.700 0.016 0.000 0.743 165 E HN 0.784 nan 8.360 nan 0.000 0.453 166 A N -0.011 122.820 122.820 0.017 0.000 1.902 166 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 166 A C 2.349 179.945 177.584 0.020 0.000 1.181 166 A CA 1.997 54.044 52.037 0.017 0.000 0.623 166 A CB -0.754 18.253 19.000 0.012 0.000 0.818 166 A HN 0.321 nan 8.150 nan 0.000 0.443 167 T N -0.523 114.044 114.554 0.022 0.000 2.904 167 T HA -0.055 4.295 4.350 -0.001 0.000 0.267 167 T C 1.838 176.557 174.700 0.032 0.000 1.059 167 T CA 1.293 63.408 62.100 0.025 0.000 1.137 167 T CB -0.270 68.614 68.868 0.026 0.000 0.879 167 T HN 0.143 nan 8.240 nan 0.000 0.467 168 V N 1.813 121.747 119.914 0.033 0.000 2.343 168 V HA -0.158 3.962 4.120 -0.001 0.000 0.247 168 V C 2.899 179.016 176.094 0.039 0.000 1.051 168 V CA 1.680 64.004 62.300 0.040 0.000 1.036 168 V CB -1.143 30.705 31.823 0.042 0.000 0.654 168 V HN 0.522 nan 8.190 nan 0.000 0.451 169 A N 0.342 123.182 122.820 0.033 0.000 1.933 169 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 169 A C 2.059 179.661 177.584 0.030 0.000 1.175 169 A CA 2.301 54.356 52.037 0.031 0.000 0.628 169 A CB -0.779 18.237 19.000 0.026 0.000 0.814 169 A HN 0.622 nan 8.150 nan 0.000 0.444 170 N N -0.518 118.200 118.700 0.029 0.000 2.171 170 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 170 N C 1.833 177.364 175.510 0.035 0.000 1.021 170 N CA 1.427 54.495 53.050 0.029 0.000 0.854 170 N CB -0.253 38.251 38.487 0.027 0.000 0.994 170 N HN 0.480 nan 8.380 nan 0.000 0.426 171 R N -0.097 120.427 120.500 0.040 0.000 2.083 171 R HA -0.040 4.299 4.340 -0.001 0.000 0.237 171 R C 2.154 178.481 176.300 0.045 0.000 1.137 171 R CA 1.328 57.455 56.100 0.046 0.000 0.951 171 R CB -0.453 29.878 30.300 0.051 0.000 0.851 171 R HN 0.282 nan 8.270 nan 0.000 0.434 172 L N 0.225 121.474 121.223 0.044 0.000 2.093 172 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 172 L C 2.576 179.468 176.870 0.037 0.000 1.085 172 L CA 1.320 56.187 54.840 0.044 0.000 0.755 172 L CB -0.406 41.679 42.059 0.044 0.000 0.904 172 L HN 0.306 nan 8.230 nan 0.000 0.435 173 E N -0.025 120.195 120.200 0.033 0.000 2.031 173 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 173 E C 2.280 178.895 176.600 0.025 0.000 0.994 173 E CA 1.527 57.943 56.400 0.027 0.000 0.800 173 E CB 0.012 29.726 29.700 0.024 0.000 0.752 173 E HN 0.224 nan 8.360 nan 0.000 0.447 174 V N 1.440 121.370 119.914 0.027 0.000 2.358 174 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 174 V C 1.794 177.900 176.094 0.020 0.000 1.047 174 V CA 2.012 64.326 62.300 0.023 0.000 1.035 174 V CB -0.494 31.346 31.823 0.030 0.000 0.658 174 V HN 0.345 nan 8.190 nan 0.000 0.452 175 N N -0.356 118.361 118.700 0.028 0.000 2.244 175 N HA -0.134 4.605 4.740 -0.001 0.000 0.183 175 N C 1.826 177.349 175.510 0.022 0.000 1.016 175 N CA 1.762 54.829 53.050 0.028 0.000 0.866 175 N CB -0.199 38.314 38.487 0.043 0.000 0.980 175 N HN 0.482 nan 8.380 nan 0.000 0.430 176 M N 1.707 121.322 119.600 0.026 0.000 2.086 176 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 176 M C 1.505 177.812 176.300 0.010 0.000 1.067 176 M CA 1.614 56.929 55.300 0.024 0.000 1.116 176 M CB -0.178 32.439 32.600 0.028 0.000 1.348 176 M HN -0.060 nan 8.290 nan 0.000 0.407 177 K N -0.411 119.993 120.400 0.007 0.000 2.057 177 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 177 K C 2.115 178.707 176.600 -0.014 0.000 1.050 177 K CA 1.258 57.544 56.287 -0.001 0.000 0.935 177 K CB -0.037 32.464 32.500 0.001 0.000 0.715 177 K HN 0.430 nan 8.250 nan 0.000 0.439 178 Q N -0.267 119.522 119.800 -0.017 0.000 2.204 178 Q HA 0.028 4.367 4.340 -0.001 0.000 0.198 178 Q C 1.999 177.967 176.000 -0.053 0.000 0.946 178 Q CA 0.892 56.673 55.803 -0.037 0.000 0.859 178 Q CB 0.166 28.884 28.738 -0.034 0.000 0.946 178 Q HN 0.344 nan 8.270 nan 0.000 0.474 179 M N 0.172 119.752 119.600 -0.034 0.000 2.357 179 M HA -0.047 4.433 4.480 -0.001 0.000 0.266 179 M C 1.455 177.727 176.300 -0.048 0.000 1.095 179 M CA 0.855 56.131 55.300 -0.039 0.000 1.156 179 M CB 0.181 32.776 32.600 -0.009 0.000 1.365 179 M HN -0.094 nan 8.290 nan 0.000 0.447 180 K N 0.605 120.984 120.400 -0.035 0.000 2.103 180 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 180 K C -0.779 175.795 176.600 -0.044 0.000 1.048 180 K CA 1.344 57.605 56.287 -0.043 0.000 0.930 180 K CB -1.899 30.594 32.500 -0.012 0.000 0.716 180 K HN 0.338 nan 8.250 nan 0.000 0.444 181 P HA -0.052 nan 4.420 nan 0.000 0.228 181 P C 1.238 178.525 177.300 -0.021 0.000 1.151 181 P CA 0.739 63.822 63.100 -0.028 0.000 0.770 181 P CB -0.003 31.674 31.700 -0.038 0.000 0.786 182 L N -1.592 119.604 121.223 -0.045 0.000 2.201 182 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 182 L C 2.160 179.101 176.870 0.120 0.000 1.105 182 L CA 0.929 55.763 54.840 -0.010 0.000 0.775 182 L CB -0.741 41.322 42.059 0.007 0.000 0.913 182 L HN -0.090 nan 8.230 nan 0.000 0.440 183 V N 0.111 120.036 119.914 0.020 0.000 2.295 183 V HA -0.336 3.783 4.120 -0.001 0.000 0.246 183 V C 2.153 178.291 176.094 0.073 0.000 1.049 183 V CA 2.291 64.596 62.300 0.008 0.000 1.024 183 V CB -0.404 31.357 31.823 -0.103 0.000 0.648 183 V HN 0.473 nan 8.190 nan 0.000 0.447 184 D N -0.846 119.584 120.400 0.049 0.000 2.117 184 D HA -0.201 4.438 4.640 -0.001 0.000 0.198 184 D C 1.927 178.245 176.300 0.031 0.000 0.982 184 D CA 1.069 55.090 54.000 0.035 0.000 0.828 184 D CB -0.169 40.643 40.800 0.020 0.000 0.967 184 D HN 0.369 nan 8.370 nan 0.000 0.464 185 F N -0.292 119.578 119.950 -0.134 0.000 2.095 185 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 185 F C 1.481 177.111 175.800 -0.283 0.000 1.104 185 F CA 1.440 59.287 58.000 -0.256 0.000 1.232 185 F CB -0.288 38.474 39.000 -0.397 0.000 0.987 185 F HN 0.028 nan 8.300 nan 0.000 0.475 186 Y N -0.109 120.278 120.300 0.144 0.000 2.475 186 Y HA 0.005 4.555 4.550 -0.000 0.000 0.289 186 Y C 2.253 178.112 175.900 -0.069 0.000 1.121 186 Y CA 0.997 59.115 58.100 0.029 0.000 1.257 186 Y CB -0.685 37.892 38.460 0.196 0.000 1.026 186 Y HN 0.152 nan 8.280 nan 0.000 0.555 187 E N 0.434 120.691 120.200 0.096 0.000 2.072 187 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 187 E C 1.874 178.444 176.600 -0.050 0.000 0.985 187 E CA 1.485 57.907 56.400 0.037 0.000 0.801 187 E CB -0.138 29.582 29.700 0.034 0.000 0.750 187 E HN 0.370 nan 8.360 nan 0.000 0.452 188 Q N 0.123 119.850 119.800 -0.121 0.000 2.124 188 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 188 Q C 1.918 177.771 176.000 -0.246 0.000 0.977 188 Q CA 1.327 57.021 55.803 -0.182 0.000 0.850 188 Q CB -0.094 28.499 28.738 -0.243 0.000 0.901 188 Q HN 0.322 nan 8.270 nan 0.000 0.429 189 K N -0.884 119.301 120.400 -0.358 0.000 2.418 189 K HA 0.026 4.346 4.320 -0.001 0.000 0.195 189 K C 1.102 177.451 176.600 -0.418 0.000 1.035 189 K CA 0.609 56.577 56.287 -0.531 0.000 1.003 189 K CB 0.376 32.300 32.500 -0.959 0.000 0.793 189 K HN 0.364 nan 8.250 nan 0.000 0.494 190 G N 0.954 109.646 108.800 -0.179 0.000 2.179 190 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 190 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 190 G C 0.500 175.509 174.900 0.182 0.000 0.977 190 G CA 0.290 45.390 45.100 0.001 0.000 0.641 190 G HN 0.237 nan 8.290 nan 0.000 0.533 191 Y N -0.650 119.729 120.300 0.131 0.000 2.475 191 Y HA 0.439 4.988 4.550 -0.001 0.000 0.289 191 Y C 1.873 177.853 175.900 0.134 0.000 1.121 191 Y CA -0.449 57.732 58.100 0.135 0.000 1.257 191 Y CB -0.445 38.068 38.460 0.089 0.000 1.026 191 Y HN 0.370 nan 8.280 nan 0.000 0.555 192 L N 2.325 123.706 121.223 0.264 0.000 2.455 192 L HA 0.217 4.556 4.340 -0.001 0.000 0.272 192 L C -0.273 176.665 176.870 0.113 0.000 1.174 192 L CA 0.292 55.240 54.840 0.180 0.000 0.869 192 L CB 0.271 42.438 42.059 0.181 0.000 1.130 192 L HN -0.040 nan 8.230 nan 0.000 0.474 193 R N 4.045 124.585 120.500 0.067 0.000 2.538 193 R HA 0.422 4.761 4.340 -0.001 0.000 0.292 193 R C -1.235 175.075 176.300 0.015 0.000 1.008 193 R CA -0.771 55.316 56.100 -0.021 0.000 0.896 193 R CB 1.410 31.600 30.300 -0.183 0.000 1.187 193 R HN 0.615 nan 8.270 nan 0.000 0.440 194 N N 2.984 121.689 118.700 0.008 0.000 2.456 194 N HA 0.428 5.168 4.740 -0.001 0.000 0.288 194 N C -0.296 175.169 175.510 -0.076 0.000 1.059 194 N CA -0.329 52.715 53.050 -0.010 0.000 0.946 194 N CB 1.679 40.177 38.487 0.019 0.000 1.150 194 N HN 0.352 nan 8.380 nan 0.000 0.479 195 I N 1.810 122.308 120.570 -0.120 0.000 2.498 195 I HA 0.160 4.329 4.170 -0.001 0.000 0.290 195 I C 0.136 176.176 176.117 -0.129 0.000 1.032 195 I CA -0.742 60.493 61.300 -0.109 0.000 1.073 195 I CB 1.604 39.550 38.000 -0.090 0.000 1.251 195 I HN 0.354 nan 8.210 nan 0.000 0.426 196 N N 4.177 122.818 118.700 -0.098 0.000 2.399 196 N HA 0.140 4.879 4.740 -0.001 0.000 0.259 196 N C 1.026 176.483 175.510 -0.088 0.000 1.160 196 N CA 0.129 53.123 53.050 -0.094 0.000 0.946 196 N CB 1.192 39.637 38.487 -0.070 0.000 1.156 196 N HN 0.803 nan 8.380 nan 0.000 0.489 197 G N 2.585 111.325 108.800 -0.100 0.000 2.920 197 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.208 197 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.208 197 G C 0.243 175.085 174.900 -0.096 0.000 1.159 197 G CA -0.066 44.982 45.100 -0.087 0.000 0.784 197 G HN 0.663 nan 8.290 nan 0.000 0.535 198 E N 0.766 120.909 120.200 -0.095 0.000 2.341 198 E HA 0.214 4.563 4.350 -0.001 0.000 0.279 198 E C -0.066 176.473 176.600 -0.103 0.000 1.395 198 E CA 0.012 56.345 56.400 -0.111 0.000 1.648 198 E CB 0.128 29.776 29.700 -0.088 0.000 1.524 198 E HN 0.479 nan 8.360 nan 0.000 0.462 199 Q N 0.835 120.573 119.800 -0.104 0.000 2.615 199 Q HA 0.163 4.502 4.340 -0.001 0.000 0.298 199 Q C -0.765 175.180 176.000 -0.092 0.000 1.023 199 Q CA -1.090 54.663 55.803 -0.082 0.000 0.768 199 Q CB 1.671 30.374 28.738 -0.058 0.000 1.500 199 Q HN 0.304 nan 8.270 nan 0.000 0.441 200 D N 0.280 120.638 120.400 -0.069 0.000 2.368 200 D HA -0.008 4.632 4.640 -0.001 0.000 0.240 200 D C 0.682 176.957 176.300 -0.042 0.000 1.169 200 D CA 0.064 54.026 54.000 -0.063 0.000 0.906 200 D CB 1.029 41.805 40.800 -0.040 0.000 1.187 200 D HN 0.562 nan 8.370 nan 0.000 0.435 201 M N 0.409 119.985 119.600 -0.041 0.000 2.106 201 M HA -0.199 4.280 4.480 -0.001 0.000 0.259 201 M C 1.775 178.093 176.300 0.030 0.000 1.068 201 M CA 1.594 56.883 55.300 -0.018 0.000 1.100 201 M CB -0.316 32.263 32.600 -0.035 0.000 1.351 201 M HN 0.416 nan 8.290 nan 0.000 0.404 202 E N 0.432 120.649 120.200 0.029 0.000 2.106 202 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 202 E C 1.881 178.539 176.600 0.097 0.000 0.984 202 E CA 1.177 57.628 56.400 0.085 0.000 0.806 202 E CB -0.364 29.365 29.700 0.049 0.000 0.750 202 E HN 0.307 nan 8.360 nan 0.000 0.458 203 K N 1.014 121.437 120.400 0.038 0.000 2.103 203 K HA -0.038 4.281 4.320 -0.001 0.000 0.204 203 K C 1.974 178.581 176.600 0.012 0.000 1.052 203 K CA 0.685 56.979 56.287 0.012 0.000 0.945 203 K CB -0.370 32.123 32.500 -0.012 0.000 0.722 203 K HN -0.057 nan 8.250 nan 0.000 0.443 204 V N 0.848 120.778 119.914 0.027 0.000 2.343 204 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 204 V C 2.096 178.236 176.094 0.075 0.000 1.051 204 V CA 1.830 64.144 62.300 0.024 0.000 1.036 204 V CB -0.671 31.161 31.823 0.016 0.000 0.654 204 V HN 0.290 nan 8.190 nan 0.000 0.451 205 F N 1.571 121.499 119.950 -0.037 0.000 2.134 205 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 205 F C 2.270 178.058 175.800 -0.019 0.000 1.097 205 F CA 1.088 59.073 58.000 -0.025 0.000 1.264 205 F CB -0.702 38.285 39.000 -0.021 0.000 1.001 205 F HN 0.077 nan 8.300 nan 0.000 0.479 206 A N 0.042 122.796 122.820 -0.111 0.000 1.902 206 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 206 A C 1.996 179.463 177.584 -0.194 0.000 1.181 206 A CA 2.037 53.956 52.037 -0.196 0.000 0.623 206 A CB -1.039 17.915 19.000 -0.075 0.000 0.818 206 A HN 0.406 nan 8.150 nan 0.000 0.443 207 D N -0.078 120.246 120.400 -0.125 0.000 2.144 207 D HA -0.109 4.530 4.640 -0.001 0.000 0.199 207 D C 1.812 178.024 176.300 -0.147 0.000 0.984 207 D CA 1.090 55.021 54.000 -0.115 0.000 0.834 207 D CB -0.310 40.440 40.800 -0.083 0.000 0.955 207 D HN 0.535 nan 8.370 nan 0.000 0.465 208 I N 0.281 120.754 120.570 -0.160 0.000 2.202 208 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 208 I C 2.517 178.507 176.117 -0.212 0.000 1.091 208 I CA 0.640 61.846 61.300 -0.156 0.000 1.368 208 I CB -0.031 37.928 38.000 -0.068 0.000 1.058 208 I HN -0.110 nan 8.210 nan 0.000 0.410 209 R N 0.809 121.082 120.500 -0.379 0.000 2.120 209 R HA -0.206 4.133 4.340 -0.001 0.000 0.234 209 R C 2.030 178.228 176.300 -0.171 0.000 1.123 209 R CA 1.421 57.321 56.100 -0.334 0.000 0.975 209 R CB -0.463 29.477 30.300 -0.600 0.000 0.866 209 R HN 0.504 nan 8.270 nan 0.000 0.446 210 E N 0.218 120.315 120.200 -0.170 0.000 2.072 210 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 210 E C 1.978 178.519 176.600 -0.099 0.000 0.985 210 E CA 1.045 57.377 56.400 -0.114 0.000 0.801 210 E CB -0.112 29.522 29.700 -0.109 0.000 0.750 210 E HN 0.150 nan 8.360 nan 0.000 0.452 211 L N 0.858 121.999 121.223 -0.137 0.000 2.027 211 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 211 L C 2.156 178.963 176.870 -0.105 0.000 1.074 211 L CA 1.552 56.279 54.840 -0.188 0.000 0.745 211 L CB -0.374 41.505 42.059 -0.300 0.000 0.898 211 L HN 0.223 nan 8.230 nan 0.000 0.433 212 L N -0.359 120.835 121.223 -0.048 0.000 2.191 212 L HA -0.107 4.232 4.340 -0.001 0.000 0.212 212 L C 2.519 179.439 176.870 0.083 0.000 1.103 212 L CA 0.984 55.860 54.840 0.060 0.000 0.769 212 L CB -1.472 40.587 42.059 -0.001 0.000 0.908 212 L HN 0.509 nan 8.230 nan 0.000 0.438 213 G N 0.051 108.877 108.800 0.044 0.000 2.448 213 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.219 213 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.219 213 G C 1.553 176.482 174.900 0.047 0.000 1.127 213 G CA 0.682 45.808 45.100 0.043 0.000 0.766 213 G HN 0.497 nan 8.290 nan 0.000 0.552 214 G N 0.443 109.278 108.800 0.058 0.000 2.559 214 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.216 214 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.216 214 G C 1.641 176.590 174.900 0.082 0.000 1.126 214 G CA 0.295 45.438 45.100 0.072 0.000 0.778 214 G HN 0.450 nan 8.290 nan 0.000 0.543 215 L N 0.063 121.337 121.223 0.085 0.000 2.240 215 L HA 0.113 4.452 4.340 -0.001 0.000 0.211 215 L C 3.179 180.053 176.870 0.007 0.000 1.106 215 L CA 0.802 55.653 54.840 0.019 0.000 0.793 215 L CB -0.077 41.966 42.059 -0.027 0.000 0.927 215 L HN 0.289 nan 8.230 nan 0.000 0.446 216 A N -0.640 122.197 122.820 0.028 0.000 1.935 216 A HA 0.011 4.330 4.320 -0.001 0.000 0.214 216 A C 1.436 179.029 177.584 0.015 0.000 1.178 216 A CA 0.263 52.315 52.037 0.024 0.000 0.640 216 A CB -0.093 18.930 19.000 0.038 0.000 0.825 216 A HN 0.141 nan 8.150 nan 0.000 0.447 217 R N 0.000 120.511 120.500 0.018 0.000 2.786 217 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 217 R CA 0.000 56.108 56.100 0.013 0.000 0.921 217 R CB 0.000 30.309 30.300 0.016 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535