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 2dkn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVIAITGSAS GIGAALKELL ARAGHTVIGI DRGQADIEAD LSTPGGRETA DATA SEQUENCE VAAVLDRCGG VLDGLVCCAG VGVTAANSGL VVAVNYFGVS ALLDGLAEAL DATA SEQUENCE SRGQQPAAVI VGSIAATQPG AAELPMVEAM LAGDEARAIE LAEQQGQTHL DATA SEQUENCE AYAGSKYAVT CLARRNVVDW AGRGVRLNVV APGAVETPLL QASKADPRYG DATA SEQUENCE ESTRRFVAPL GRGSEPREVA EAIAFLLGPQ ASFIHGSVLF VDGGMDALMR DATA SEQUENCE AKTF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.672 174.600 0.120 0.000 1.055 2 S CA 0.000 58.304 58.200 0.173 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 V N 1.273 121.209 119.914 0.037 0.000 2.357 3 V HA 0.616 4.751 4.120 0.025 0.000 0.284 3 V C -0.835 175.248 176.094 -0.018 0.000 1.018 3 V CA -0.329 61.984 62.300 0.021 0.000 0.841 3 V CB 0.649 32.482 31.823 0.018 0.000 0.991 3 V HN 0.741 nan 8.190 nan 0.000 0.437 4 I N 3.969 124.524 120.570 -0.025 0.000 2.499 4 I HA 0.710 4.895 4.170 0.025 0.000 0.288 4 I C 0.256 176.355 176.117 -0.031 0.000 1.048 4 I CA -0.567 60.701 61.300 -0.053 0.000 1.062 4 I CB 2.041 39.981 38.000 -0.101 0.000 1.238 4 I HN 0.636 nan 8.210 nan 0.000 0.426 5 A N 7.570 130.371 122.820 -0.032 0.000 2.309 5 A HA 0.848 5.183 4.320 0.025 0.000 0.298 5 A C -0.499 177.066 177.584 -0.032 0.000 1.165 5 A CA -0.284 51.739 52.037 -0.023 0.000 0.821 5 A CB 0.399 19.389 19.000 -0.017 0.000 1.102 5 A HN 0.687 nan 8.150 nan 0.000 0.500 6 I N 2.505 123.061 120.570 -0.023 0.000 2.468 6 I HA 0.239 4.424 4.170 0.025 0.000 0.284 6 I C 0.432 176.538 176.117 -0.019 0.000 1.038 6 I CA -0.426 60.858 61.300 -0.027 0.000 1.083 6 I CB 2.253 40.241 38.000 -0.021 0.000 1.223 6 I HN 0.782 nan 8.210 nan 0.000 0.443 7 T N 1.458 115.998 114.554 -0.024 0.000 2.910 7 T HA 0.496 4.862 4.350 0.025 0.000 0.293 7 T C 1.054 175.747 174.700 -0.012 0.000 1.015 7 T CA 0.335 62.425 62.100 -0.015 0.000 1.094 7 T CB 1.529 70.386 68.868 -0.018 0.000 0.968 7 T HN 1.078 nan 8.240 nan 0.000 0.521 8 G N 1.804 110.603 108.800 -0.003 0.000 2.160 8 G HA2 -0.311 3.664 3.960 0.025 0.000 0.244 8 G HA3 -0.311 3.664 3.960 0.025 0.000 0.244 8 G C 0.819 175.719 174.900 0.001 0.000 1.022 8 G CA 0.587 45.688 45.100 0.001 0.000 0.741 8 G HN 1.636 nan 8.290 nan 0.000 0.508 9 S N -1.462 114.238 115.700 0.001 0.000 2.515 9 S HA 0.376 4.862 4.470 0.025 0.000 0.231 9 S C 2.250 176.853 174.600 0.005 0.000 0.987 9 S CA 1.175 59.377 58.200 0.002 0.000 0.936 9 S CB 0.208 63.409 63.200 0.002 0.000 0.766 9 S HN 1.663 nan 8.310 nan 0.000 0.528 10 A N 0.234 123.058 122.820 0.006 0.000 2.218 10 A HA 0.536 4.871 4.320 0.025 0.000 0.209 10 A C 1.048 178.637 177.584 0.008 0.000 1.168 10 A CA 0.339 52.380 52.037 0.007 0.000 0.804 10 A CB -0.063 18.941 19.000 0.008 0.000 0.834 10 A HN 0.483 nan 8.150 nan 0.000 0.482 11 S N -3.701 112.003 115.700 0.008 0.000 2.625 11 S HA 0.549 5.035 4.470 0.025 0.000 0.271 11 S C 0.664 175.268 174.600 0.008 0.000 1.161 11 S CA 0.427 58.632 58.200 0.008 0.000 0.820 11 S CB 0.703 63.908 63.200 0.009 0.000 1.137 11 S HN 1.863 nan 8.310 nan 0.000 0.470 12 G N 2.619 111.425 108.800 0.009 0.000 2.672 12 G HA2 -0.310 3.666 3.960 0.025 0.000 0.324 12 G HA3 -0.310 3.666 3.960 0.025 0.000 0.324 12 G C 0.949 175.854 174.900 0.009 0.000 1.286 12 G CA 0.862 45.967 45.100 0.009 0.000 1.004 12 G HN 0.960 nan 8.290 nan 0.000 0.548 13 I N 1.605 122.180 120.570 0.009 0.000 2.226 13 I HA -0.069 4.116 4.170 0.025 0.000 0.245 13 I C 3.120 179.239 176.117 0.003 0.000 1.100 13 I CA 1.844 63.148 61.300 0.006 0.000 1.374 13 I CB -0.782 37.221 38.000 0.005 0.000 1.057 13 I HN 0.593 nan 8.210 nan 0.000 0.413 14 G N 0.434 109.234 108.800 0.001 0.000 2.418 14 G HA2 -0.218 3.757 3.960 0.025 0.000 0.217 14 G HA3 -0.218 3.757 3.960 0.025 0.000 0.217 14 G C 1.865 176.766 174.900 0.002 0.000 1.158 14 G CA 0.815 45.914 45.100 -0.002 0.000 0.771 14 G HN 0.493 nan 8.290 nan 0.000 0.545 15 A N 1.142 123.965 122.820 0.005 0.000 1.898 15 A HA 0.301 4.636 4.320 0.025 0.000 0.216 15 A C 2.807 180.396 177.584 0.010 0.000 1.181 15 A CA 2.174 54.215 52.037 0.008 0.000 0.620 15 A CB -0.744 18.261 19.000 0.008 0.000 0.819 15 A HN 0.749 nan 8.150 nan 0.000 0.442 16 A N -0.597 122.229 122.820 0.010 0.000 1.902 16 A HA -0.009 4.327 4.320 0.025 0.000 0.217 16 A C 2.134 179.727 177.584 0.015 0.000 1.181 16 A CA 1.701 53.745 52.037 0.012 0.000 0.623 16 A CB -0.559 18.448 19.000 0.012 0.000 0.818 16 A HN 0.664 nan 8.150 nan 0.000 0.443 17 L N 0.084 121.313 121.223 0.011 0.000 2.072 17 L HA -0.078 4.277 4.340 0.025 0.000 0.205 17 L C 2.317 179.197 176.870 0.016 0.000 1.079 17 L CA 2.573 57.420 54.840 0.011 0.000 0.752 17 L CB -0.517 41.541 42.059 -0.000 0.000 0.906 17 L HN 0.480 nan 8.230 nan 0.000 0.436 18 K N -0.328 120.080 120.400 0.012 0.000 2.032 18 K HA -0.294 4.042 4.320 0.025 0.000 0.209 18 K C 2.118 178.734 176.600 0.025 0.000 1.048 18 K CA 2.081 58.378 56.287 0.017 0.000 0.927 18 K CB -0.276 32.231 32.500 0.012 0.000 0.712 18 K HN 0.565 nan 8.250 nan 0.000 0.441 19 E N 0.778 120.991 120.200 0.022 0.000 2.047 19 E HA -0.206 4.159 4.350 0.025 0.000 0.191 19 E C 2.230 178.848 176.600 0.030 0.000 0.987 19 E CA 1.077 57.490 56.400 0.023 0.000 0.799 19 E CB -0.186 29.524 29.700 0.017 0.000 0.752 19 E HN 0.422 nan 8.360 nan 0.000 0.449 20 L N 0.699 121.941 121.223 0.033 0.000 1.990 20 L HA -0.244 4.111 4.340 0.025 0.000 0.213 20 L C 2.438 179.350 176.870 0.070 0.000 1.072 20 L CA 1.489 56.355 54.840 0.044 0.000 0.755 20 L CB -0.236 41.848 42.059 0.042 0.000 0.889 20 L HN 0.291 nan 8.230 nan 0.000 0.432 21 L N -0.516 120.760 121.223 0.087 0.000 2.083 21 L HA -0.180 4.175 4.340 0.025 0.000 0.209 21 L C 2.827 179.789 176.870 0.153 0.000 1.083 21 L CA 1.042 55.985 54.840 0.172 0.000 0.752 21 L CB -0.817 41.312 42.059 0.117 0.000 0.899 21 L HN 0.382 nan 8.230 nan 0.000 0.433 22 A N 0.277 123.146 122.820 0.081 0.000 1.877 22 A HA -0.198 4.137 4.320 0.025 0.000 0.216 22 A C 2.376 179.970 177.584 0.017 0.000 1.186 22 A CA 1.429 53.495 52.037 0.048 0.000 0.620 22 A CB -0.462 18.558 19.000 0.033 0.000 0.822 22 A HN 0.310 nan 8.150 nan 0.000 0.443 23 R N -0.552 119.959 120.500 0.018 0.000 2.120 23 R HA -0.043 4.312 4.340 0.025 0.000 0.234 23 R C 2.042 178.331 176.300 -0.019 0.000 1.123 23 R CA 1.038 57.139 56.100 0.002 0.000 0.975 23 R CB -0.359 29.947 30.300 0.010 0.000 0.866 23 R HN 0.488 nan 8.270 nan 0.000 0.446 24 A N -0.149 122.661 122.820 -0.018 0.000 2.238 24 A HA 0.217 4.552 4.320 0.025 0.000 0.208 24 A C 1.363 178.802 177.584 -0.242 0.000 1.177 24 A CA 0.820 52.810 52.037 -0.078 0.000 0.804 24 A CB 0.012 19.012 19.000 0.000 0.000 0.823 24 A HN 0.454 nan 8.150 nan 0.000 0.482 25 G N -1.601 107.082 108.800 -0.194 0.000 2.179 25 G HA2 -0.175 3.800 3.960 0.025 0.000 0.220 25 G HA3 -0.175 3.800 3.960 0.025 0.000 0.220 25 G C 0.072 174.832 174.900 -0.234 0.000 0.990 25 G CA 0.110 45.083 45.100 -0.210 0.000 0.646 25 G HN 0.631 nan 8.290 nan 0.000 0.517 26 H N 0.617 119.688 119.070 0.002 0.000 2.547 26 H HA 0.483 5.058 4.556 0.031 0.000 0.362 26 H C 0.141 175.469 175.328 -0.000 0.000 1.181 26 H CA 0.661 56.709 56.048 -0.000 0.000 1.376 26 H CB 0.901 30.662 29.762 -0.002 0.000 1.488 26 H HN 0.083 nan 8.280 nan 0.000 0.583 27 T N 2.695 117.334 114.554 0.141 0.000 2.743 27 T HA 0.261 4.627 4.350 0.025 0.000 0.293 27 T C 0.201 174.938 174.700 0.062 0.000 0.945 27 T CA -0.559 61.585 62.100 0.073 0.000 1.030 27 T CB 0.241 69.139 68.868 0.050 0.000 0.912 27 T HN 0.176 nan 8.240 nan 0.000 0.483 28 V N 5.646 125.588 119.914 0.046 0.000 2.398 28 V HA 0.454 4.590 4.120 0.025 0.000 0.286 28 V C 0.054 176.158 176.094 0.016 0.000 1.026 28 V CA -0.812 61.505 62.300 0.028 0.000 0.868 28 V CB 1.429 33.269 31.823 0.029 0.000 0.982 28 V HN 0.791 nan 8.190 nan 0.000 0.443 29 I N 4.327 124.902 120.570 0.008 0.000 2.328 29 I HA 0.495 4.680 4.170 0.025 0.000 0.287 29 I C 0.890 177.008 176.117 0.002 0.000 1.012 29 I CA -0.043 61.260 61.300 0.006 0.000 1.195 29 I CB 1.363 39.366 38.000 0.004 0.000 1.350 29 I HN 0.719 nan 8.210 nan 0.000 0.464 30 G N 6.863 115.665 108.800 0.004 0.000 2.356 30 G HA2 0.700 4.675 3.960 0.025 0.000 0.298 30 G HA3 0.700 4.675 3.960 0.025 0.000 0.298 30 G C -0.784 174.118 174.900 0.003 0.000 1.145 30 G CA -0.291 44.810 45.100 0.003 0.000 0.850 30 G HN 0.431 nan 8.290 nan 0.000 0.487 31 I N 1.839 122.410 120.570 0.001 0.000 2.466 31 I HA 0.477 4.662 4.170 0.025 0.000 0.289 31 I C -0.391 175.729 176.117 0.004 0.000 1.026 31 I CA -0.454 60.848 61.300 0.003 0.000 1.078 31 I CB 2.251 40.252 38.000 0.002 0.000 1.249 31 I HN 0.398 nan 8.210 nan 0.000 0.429 32 D N 3.074 123.478 120.400 0.007 0.000 2.692 32 D HA 0.337 4.992 4.640 0.025 0.000 0.303 32 D C 0.578 176.884 176.300 0.011 0.000 1.278 32 D CA -0.571 53.434 54.000 0.009 0.000 0.852 32 D CB 1.859 42.663 40.800 0.008 0.000 1.375 32 D HN 0.345 nan 8.370 nan 0.000 0.453 33 R N -0.337 120.171 120.500 0.013 0.000 2.120 33 R HA 0.129 4.484 4.340 0.025 0.000 0.234 33 R C 1.067 177.374 176.300 0.011 0.000 1.123 33 R CA 1.179 57.287 56.100 0.013 0.000 0.975 33 R CB 0.042 30.351 30.300 0.015 0.000 0.866 33 R HN 0.350 nan 8.270 nan 0.000 0.446 34 G N -2.100 106.706 108.800 0.010 0.000 2.600 34 G HA2 0.224 4.199 3.960 0.025 0.000 0.293 34 G HA3 0.224 4.199 3.960 0.025 0.000 0.293 34 G C -1.323 173.582 174.900 0.008 0.000 1.408 34 G CA -0.881 44.224 45.100 0.009 0.000 0.782 34 G HN 0.148 nan 8.290 nan 0.000 0.482 35 Q N -1.979 117.826 119.800 0.008 0.000 2.451 35 Q HA -0.027 4.328 4.340 0.025 0.000 0.305 35 Q C 0.102 176.107 176.000 0.007 0.000 1.345 35 Q CA 0.905 56.712 55.803 0.007 0.000 0.854 35 Q CB -1.705 27.037 28.738 0.007 0.000 1.162 35 Q HN 1.703 nan 8.270 nan 0.000 0.440 36 A N -0.869 121.955 122.820 0.007 0.000 2.609 36 A HA 0.472 4.807 4.320 0.025 0.000 0.291 36 A C 0.169 177.758 177.584 0.007 0.000 1.096 36 A CA -0.517 51.524 52.037 0.007 0.000 0.684 36 A CB 1.079 20.084 19.000 0.007 0.000 1.282 36 A HN 0.071 nan 8.150 nan 0.000 0.412 37 D N -0.018 120.387 120.400 0.007 0.000 2.133 37 D HA -0.098 4.558 4.640 0.025 0.000 0.195 37 D C 0.321 176.625 176.300 0.007 0.000 0.997 37 D CA 2.001 56.005 54.000 0.007 0.000 0.840 37 D CB 0.001 40.806 40.800 0.007 0.000 0.947 37 D HN 0.494 nan 8.370 nan 0.000 0.452 38 I N 1.062 121.637 120.570 0.007 0.000 2.410 38 I HA 0.154 4.339 4.170 0.025 0.000 0.286 38 I C -0.390 175.731 176.117 0.008 0.000 1.009 38 I CA -0.446 60.858 61.300 0.007 0.000 1.111 38 I CB 1.971 39.976 38.000 0.007 0.000 1.262 38 I HN -0.299 nan 8.210 nan 0.000 0.443 39 E N 6.331 126.536 120.200 0.008 0.000 2.109 39 E HA 0.731 5.096 4.350 0.025 0.000 0.278 39 E C -0.771 175.835 176.600 0.010 0.000 0.954 39 E CA -0.585 55.820 56.400 0.009 0.000 0.779 39 E CB 2.101 31.806 29.700 0.009 0.000 1.093 39 E HN 0.655 nan 8.360 nan 0.000 0.401 40 A N 2.996 125.823 122.820 0.012 0.000 2.589 40 A HA 0.305 4.640 4.320 0.025 0.000 0.296 40 A C -1.563 176.030 177.584 0.016 0.000 1.062 40 A CA -0.909 51.137 52.037 0.014 0.000 0.686 40 A CB 1.736 20.744 19.000 0.014 0.000 1.282 40 A HN 0.541 nan 8.150 nan 0.000 0.404 41 D N 2.261 122.672 120.400 0.018 0.000 2.428 41 D HA 0.363 5.018 4.640 0.025 0.000 0.221 41 D C 0.538 176.855 176.300 0.028 0.000 1.123 41 D CA -0.214 53.799 54.000 0.022 0.000 0.869 41 D CB 0.318 41.131 40.800 0.020 0.000 1.032 41 D HN 0.395 nan 8.370 nan 0.000 0.506 42 L N 2.613 123.855 121.223 0.032 0.000 2.610 42 L HA -0.020 4.335 4.340 0.025 0.000 0.232 42 L C 1.871 178.776 176.870 0.059 0.000 1.149 42 L CA 0.314 55.178 54.840 0.041 0.000 0.872 42 L CB -0.359 41.720 42.059 0.035 0.000 0.992 42 L HN 0.356 nan 8.230 nan 0.000 0.447 43 S N -1.975 113.758 115.700 0.054 0.000 2.593 43 S HA 0.026 4.512 4.470 0.025 0.000 0.217 43 S C 0.834 175.464 174.600 0.050 0.000 0.966 43 S CA -0.007 58.233 58.200 0.065 0.000 0.914 43 S CB -0.353 62.882 63.200 0.058 0.000 0.776 43 S HN 0.421 nan 8.310 nan 0.000 0.523 44 T N -2.477 112.099 114.554 0.036 0.000 2.906 44 T HA 0.596 4.961 4.350 0.025 0.000 0.295 44 T C -2.707 172.003 174.700 0.017 0.000 1.061 44 T CA -1.895 60.215 62.100 0.016 0.000 1.000 44 T CB 1.659 70.532 68.868 0.009 0.000 1.103 44 T HN -0.251 nan 8.240 nan 0.000 0.486 45 P HA -0.005 nan 4.420 nan 0.000 0.216 45 P C 1.815 179.122 177.300 0.011 0.000 1.150 45 P CA 1.443 64.546 63.100 0.005 0.000 0.837 45 P CB -0.320 31.371 31.700 -0.016 0.000 0.786 46 G N -0.312 108.492 108.800 0.006 0.000 2.421 46 G HA2 -0.219 3.756 3.960 0.025 0.000 0.216 46 G HA3 -0.219 3.756 3.960 0.025 0.000 0.216 46 G C 1.817 176.725 174.900 0.013 0.000 1.171 46 G CA 0.968 46.073 45.100 0.008 0.000 0.775 46 G HN 0.360 nan 8.290 nan 0.000 0.543 47 G N 0.504 109.314 108.800 0.016 0.000 2.418 47 G HA2 -0.165 3.811 3.960 0.025 0.000 0.217 47 G HA3 -0.165 3.811 3.960 0.025 0.000 0.217 47 G C 1.971 176.885 174.900 0.022 0.000 1.158 47 G CA 0.848 45.960 45.100 0.018 0.000 0.771 47 G HN 0.454 nan 8.290 nan 0.000 0.545 48 R N 0.104 120.620 120.500 0.028 0.000 2.081 48 R HA -0.004 4.352 4.340 0.025 0.000 0.235 48 R C 2.437 178.753 176.300 0.027 0.000 1.131 48 R CA 1.311 57.430 56.100 0.032 0.000 0.960 48 R CB -0.318 30.010 30.300 0.047 0.000 0.856 48 R HN 0.480 nan 8.270 nan 0.000 0.436 49 E N 0.006 120.220 120.200 0.023 0.000 2.058 49 E HA -0.178 4.187 4.350 0.025 0.000 0.194 49 E C 1.526 178.135 176.600 0.016 0.000 0.997 49 E CA 1.764 58.175 56.400 0.019 0.000 0.801 49 E CB 0.122 29.831 29.700 0.015 0.000 0.746 49 E HN 0.249 nan 8.360 nan 0.000 0.450 50 T N 0.637 115.199 114.554 0.014 0.000 2.652 50 T HA -0.204 4.162 4.350 0.025 0.000 0.267 50 T C 1.856 176.564 174.700 0.013 0.000 1.039 50 T CA 1.491 63.599 62.100 0.012 0.000 1.153 50 T CB -0.421 68.454 68.868 0.011 0.000 0.863 50 T HN 0.349 nan 8.240 nan 0.000 0.428 51 A N 0.976 123.805 122.820 0.015 0.000 1.865 51 A HA -0.103 4.233 4.320 0.025 0.000 0.217 51 A C 2.620 180.213 177.584 0.014 0.000 1.191 51 A CA 1.773 53.818 52.037 0.014 0.000 0.623 51 A CB -1.188 17.821 19.000 0.015 0.000 0.826 51 A HN 0.348 nan 8.150 nan 0.000 0.444 52 V N -0.181 119.744 119.914 0.017 0.000 2.255 52 V HA -0.276 3.859 4.120 0.025 0.000 0.247 52 V C 3.087 179.191 176.094 0.016 0.000 1.051 52 V CA 2.135 64.446 62.300 0.019 0.000 1.018 52 V CB -1.330 30.507 31.823 0.023 0.000 0.641 52 V HN 0.647 nan 8.190 nan 0.000 0.445 53 A N -0.133 122.695 122.820 0.014 0.000 1.908 53 A HA -0.153 4.182 4.320 0.025 0.000 0.218 53 A C 2.408 179.998 177.584 0.010 0.000 1.181 53 A CA 2.285 54.329 52.037 0.011 0.000 0.627 53 A CB -0.816 18.190 19.000 0.010 0.000 0.818 53 A HN 0.597 nan 8.150 nan 0.000 0.445 54 A N -0.679 122.147 122.820 0.010 0.000 1.898 54 A HA 0.035 4.371 4.320 0.025 0.000 0.216 54 A C 2.235 179.825 177.584 0.009 0.000 1.181 54 A CA 1.701 53.744 52.037 0.009 0.000 0.620 54 A CB -0.905 18.100 19.000 0.009 0.000 0.819 54 A HN 0.379 nan 8.150 nan 0.000 0.442 55 V N 0.259 120.179 119.914 0.010 0.000 2.295 55 V HA -0.276 3.859 4.120 0.025 0.000 0.246 55 V C 2.583 178.683 176.094 0.010 0.000 1.049 55 V CA 2.022 64.327 62.300 0.009 0.000 1.024 55 V CB -0.833 30.995 31.823 0.010 0.000 0.648 55 V HN 0.577 nan 8.190 nan 0.000 0.447 56 L N 0.121 121.350 121.223 0.011 0.000 2.042 56 L HA -0.248 4.107 4.340 0.025 0.000 0.210 56 L C 2.407 179.283 176.870 0.009 0.000 1.076 56 L CA 2.207 57.053 54.840 0.011 0.000 0.749 56 L CB -0.725 41.340 42.059 0.011 0.000 0.893 56 L HN 0.440 nan 8.230 nan 0.000 0.432 57 D N 0.080 120.485 120.400 0.008 0.000 2.097 57 D HA -0.192 4.463 4.640 0.025 0.000 0.195 57 D C 2.309 178.613 176.300 0.007 0.000 0.989 57 D CA 1.407 55.411 54.000 0.007 0.000 0.827 57 D CB 0.088 40.892 40.800 0.007 0.000 0.966 57 D HN 0.084 nan 8.370 nan 0.000 0.456 58 R N -0.683 119.822 120.500 0.008 0.000 2.115 58 R HA -0.033 4.322 4.340 0.025 0.000 0.230 58 R C 2.260 178.565 176.300 0.009 0.000 1.111 58 R CA 1.338 57.443 56.100 0.008 0.000 0.976 58 R CB -0.306 29.998 30.300 0.008 0.000 0.870 58 R HN 0.463 nan 8.270 nan 0.000 0.445 59 C N -1.914 117.392 119.300 0.009 0.000 2.906 59 C HA 0.470 4.945 4.460 0.025 0.000 0.274 59 C C 1.338 176.334 174.990 0.009 0.000 1.257 59 C CA -0.269 58.755 59.018 0.010 0.000 1.695 59 C CB -0.385 27.361 27.740 0.009 0.000 1.958 59 C HN 0.579 nan 8.230 nan 0.000 0.619 60 G N 0.814 109.619 108.800 0.008 0.000 2.249 60 G HA2 0.210 4.185 3.960 0.025 0.000 0.273 60 G HA3 0.210 4.185 3.960 0.025 0.000 0.273 60 G C 1.153 176.058 174.900 0.007 0.000 1.036 60 G CA 0.689 45.793 45.100 0.007 0.000 0.824 60 G HN 2.224 nan 8.290 nan 0.000 0.504 61 G N -3.149 105.656 108.800 0.009 0.000 2.155 61 G HA2 0.016 3.992 3.960 0.025 0.000 0.257 61 G HA3 0.016 3.992 3.960 0.025 0.000 0.257 61 G C 0.256 175.162 174.900 0.010 0.000 0.983 61 G CA 0.662 45.768 45.100 0.009 0.000 0.676 61 G HN 1.735 nan 8.290 nan 0.000 0.528 62 V N 1.021 120.942 119.914 0.011 0.000 2.482 62 V HA 0.677 4.812 4.120 0.025 0.000 0.295 62 V C 0.100 176.201 176.094 0.011 0.000 1.026 62 V CA -0.759 61.547 62.300 0.011 0.000 0.856 62 V CB 1.983 33.812 31.823 0.009 0.000 1.001 62 V HN 0.297 nan 8.190 nan 0.000 0.424 63 L N 3.510 124.741 121.223 0.013 0.000 2.385 63 L HA 0.582 4.938 4.340 0.025 0.000 0.273 63 L C 0.243 177.113 176.870 0.001 0.000 0.990 63 L CA -0.378 54.466 54.840 0.008 0.000 0.821 63 L CB 2.565 44.632 42.059 0.013 0.000 1.279 63 L HN 0.631 nan 8.230 nan 0.000 0.412 64 D N 2.491 122.884 120.400 -0.013 0.000 2.346 64 D HA 0.162 4.818 4.640 0.025 0.000 0.206 64 D C 0.612 176.879 176.300 -0.056 0.000 1.001 64 D CA 0.435 54.418 54.000 -0.028 0.000 0.871 64 D CB 1.454 42.236 40.800 -0.030 0.000 0.943 64 D HN 0.604 nan 8.370 nan 0.000 0.518 65 G N 0.679 109.441 108.800 -0.063 0.000 2.746 65 G HA2 0.492 4.467 3.960 0.025 0.000 0.297 65 G HA3 0.492 4.467 3.960 0.025 0.000 0.297 65 G C -2.110 172.744 174.900 -0.077 0.000 1.426 65 G CA -0.507 44.539 45.100 -0.090 0.000 0.989 65 G HN 0.029 nan 8.290 nan 0.000 0.520 66 L N 1.668 122.834 121.223 -0.095 0.000 2.470 66 L HA 0.807 5.162 4.340 0.025 0.000 0.268 66 L C -1.307 175.495 176.870 -0.113 0.000 0.964 66 L CA -0.794 53.992 54.840 -0.089 0.000 0.839 66 L CB 2.325 44.335 42.059 -0.081 0.000 1.276 66 L HN 0.407 nan 8.230 nan 0.000 0.403 67 V N 4.247 124.106 119.914 -0.092 0.000 2.407 67 V HA 0.322 4.458 4.120 0.025 0.000 0.291 67 V C -0.491 175.553 176.094 -0.083 0.000 1.018 67 V CA -0.519 61.724 62.300 -0.095 0.000 0.842 67 V CB 1.481 33.258 31.823 -0.077 0.000 0.996 67 V HN 0.888 nan 8.190 nan 0.000 0.426 68 C N 4.288 123.527 119.300 -0.102 0.000 2.158 68 C HA 0.239 4.714 4.460 0.025 0.000 0.350 68 C C 1.436 176.380 174.990 -0.078 0.000 1.064 68 C CA -0.255 58.709 59.018 -0.090 0.000 1.507 68 C CB -0.914 26.756 27.740 -0.118 0.000 1.934 68 C HN 1.092 nan 8.230 nan 0.000 0.479 69 C N 2.333 121.602 119.300 -0.052 0.000 3.188 69 C HA 0.456 4.931 4.460 0.025 0.000 0.315 69 C C 1.689 176.669 174.990 -0.016 0.000 1.285 69 C CA 0.256 59.252 59.018 -0.036 0.000 1.729 69 C CB -1.263 26.460 27.740 -0.029 0.000 2.257 69 C HN 0.887 nan 8.230 nan 0.000 0.645 70 A N 0.962 123.774 122.820 -0.013 0.000 2.546 70 A HA 0.510 4.845 4.320 0.025 0.000 0.243 70 A C 0.545 178.138 177.584 0.015 0.000 1.063 70 A CA 1.250 53.290 52.037 0.004 0.000 0.757 70 A CB -0.508 18.496 19.000 0.006 0.000 0.991 70 A HN 1.061 nan 8.150 nan 0.000 0.503 71 G N -0.182 108.640 108.800 0.036 0.000 2.576 71 G HA2 0.663 4.638 3.960 0.025 0.000 0.290 71 G HA3 0.663 4.638 3.960 0.025 0.000 0.290 71 G C -0.930 174.020 174.900 0.084 0.000 1.442 71 G CA 0.136 45.276 45.100 0.066 0.000 0.792 71 G HN 1.963 nan 8.290 nan 0.000 0.491 72 V N -1.588 118.399 119.914 0.121 0.000 2.914 72 V HA 1.044 5.180 4.120 0.025 0.000 0.314 72 V C 0.528 176.694 176.094 0.120 0.000 1.084 72 V CA 0.081 62.437 62.300 0.093 0.000 0.963 72 V CB 1.424 33.291 31.823 0.073 0.000 1.025 72 V HN 1.592 nan 8.190 nan 0.000 0.432 73 G N 0.259 109.036 108.800 -0.039 0.000 2.990 73 G HA2 0.521 4.496 3.960 0.025 0.000 0.208 73 G HA3 0.521 4.496 3.960 0.025 0.000 0.208 73 G C 0.834 175.582 174.900 -0.253 0.000 1.334 73 G CA -0.027 44.882 45.100 -0.319 0.000 1.024 73 G HN 1.769 nan 8.290 nan 0.000 0.574 74 V N -1.320 118.353 119.914 -0.401 0.000 2.867 74 V HA -0.029 4.107 4.120 0.025 0.000 0.260 74 V C 2.155 178.213 176.094 -0.060 0.000 1.099 74 V CA 2.236 64.357 62.300 -0.298 0.000 1.122 74 V CB -1.259 30.150 31.823 -0.689 0.000 0.708 74 V HN 0.745 nan 8.190 nan 0.000 0.490 75 T N -1.784 112.746 114.554 -0.039 0.000 3.188 75 T HA 0.564 4.929 4.350 0.025 0.000 0.250 75 T C 0.838 175.554 174.700 0.026 0.000 1.077 75 T CA 0.353 62.469 62.100 0.027 0.000 0.967 75 T CB -0.376 68.504 68.868 0.021 0.000 1.006 75 T HN 0.951 nan 8.240 nan 0.000 0.552 76 A N 0.907 123.739 122.820 0.020 0.000 2.429 76 A HA 0.697 5.032 4.320 0.025 0.000 0.242 76 A C 2.046 179.657 177.584 0.045 0.000 1.088 76 A CA 0.097 52.155 52.037 0.035 0.000 0.784 76 A CB -0.454 18.574 19.000 0.047 0.000 1.038 76 A HN 0.610 nan 8.150 nan 0.000 0.501 77 A N 1.177 124.022 122.820 0.042 0.000 1.892 77 A HA -0.073 4.262 4.320 0.025 0.000 0.218 77 A C 0.903 178.515 177.584 0.046 0.000 1.188 77 A CA 1.870 53.931 52.037 0.040 0.000 0.631 77 A CB -0.698 18.323 19.000 0.035 0.000 0.822 77 A HN 1.168 nan 8.150 nan 0.000 0.447 78 N N -4.339 114.391 118.700 0.051 0.000 3.116 78 N HA 0.156 4.911 4.740 0.025 0.000 0.244 78 N C 0.071 175.617 175.510 0.060 0.000 1.485 78 N CA 0.043 53.125 53.050 0.054 0.000 0.884 78 N CB 0.741 39.254 38.487 0.043 0.000 1.415 78 N HN -0.110 nan 8.380 nan 0.000 0.524 79 S N -0.277 115.458 115.700 0.059 0.000 2.382 79 S HA -0.062 4.423 4.470 0.025 0.000 0.228 79 S C 1.849 176.487 174.600 0.063 0.000 1.027 79 S CA 1.614 59.850 58.200 0.060 0.000 0.991 79 S CB -0.734 62.494 63.200 0.046 0.000 0.823 79 S HN 0.729 nan 8.310 nan 0.000 0.469 80 G N 1.590 110.422 108.800 0.054 0.000 2.422 80 G HA2 -0.176 3.799 3.960 0.025 0.000 0.218 80 G HA3 -0.176 3.799 3.960 0.025 0.000 0.218 80 G C 1.376 176.320 174.900 0.073 0.000 1.146 80 G CA 0.890 46.024 45.100 0.057 0.000 0.769 80 G HN 0.445 nan 8.290 nan 0.000 0.547 81 L N 0.845 122.109 121.223 0.068 0.000 2.056 81 L HA 0.040 4.396 4.340 0.025 0.000 0.207 81 L C 2.894 179.822 176.870 0.096 0.000 1.078 81 L CA 1.295 56.179 54.840 0.074 0.000 0.749 81 L CB -0.494 41.601 42.059 0.060 0.000 0.901 81 L HN 0.073 nan 8.230 nan 0.000 0.433 82 V N -1.018 118.956 119.914 0.100 0.000 2.287 82 V HA -0.316 3.819 4.120 0.025 0.000 0.248 82 V C 2.517 178.691 176.094 0.133 0.000 1.053 82 V CA 1.870 64.244 62.300 0.123 0.000 1.027 82 V CB -0.690 31.213 31.823 0.133 0.000 0.646 82 V HN 0.354 nan 8.190 nan 0.000 0.447 83 V N 0.074 120.071 119.914 0.138 0.000 2.358 83 V HA -0.232 3.903 4.120 0.025 0.000 0.246 83 V C 2.687 178.961 176.094 0.301 0.000 1.047 83 V CA 1.942 64.354 62.300 0.188 0.000 1.035 83 V CB -1.059 30.870 31.823 0.176 0.000 0.658 83 V HN 0.565 nan 8.190 nan 0.000 0.452 84 A N -0.347 122.625 122.820 0.253 0.000 1.902 84 A HA -0.146 4.189 4.320 0.025 0.000 0.217 84 A C 2.330 180.061 177.584 0.246 0.000 1.181 84 A CA 2.266 54.469 52.037 0.277 0.000 0.623 84 A CB -0.508 18.573 19.000 0.136 0.000 0.818 84 A HN 0.365 nan 8.150 nan 0.000 0.443 85 V N 0.240 120.252 119.914 0.163 0.000 2.331 85 V HA -0.126 4.009 4.120 0.025 0.000 0.242 85 V C 2.098 178.245 176.094 0.089 0.000 1.034 85 V CA 1.801 64.169 62.300 0.113 0.000 1.027 85 V CB -0.962 30.911 31.823 0.085 0.000 0.667 85 V HN 0.480 nan 8.190 nan 0.000 0.457 86 N N -0.835 117.920 118.700 0.092 0.000 2.244 86 N HA -0.120 4.635 4.740 0.025 0.000 0.183 86 N C 1.556 177.065 175.510 -0.001 0.000 1.016 86 N CA 1.384 54.457 53.050 0.037 0.000 0.866 86 N CB -0.234 38.271 38.487 0.030 0.000 0.980 86 N HN 0.656 nan 8.380 nan 0.000 0.430 87 Y N -0.658 119.590 120.300 -0.087 0.000 2.265 87 Y HA 0.162 4.758 4.550 0.077 0.000 0.290 87 Y C 1.586 177.317 175.900 -0.281 0.000 1.137 87 Y CA 0.800 58.747 58.100 -0.254 0.000 1.147 87 Y CB -0.357 37.846 38.460 -0.428 0.000 1.104 87 Y HN -0.171 nan 8.280 nan 0.000 0.514 88 F N 0.123 120.170 119.950 0.163 0.000 2.325 88 F HA 0.074 4.615 4.527 0.024 0.000 0.299 88 F C 2.491 178.290 175.800 -0.003 0.000 1.090 88 F CA 1.257 59.311 58.000 0.091 0.000 1.392 88 F CB -0.944 38.148 39.000 0.152 0.000 1.053 88 F HN 0.167 nan 8.300 nan 0.000 0.521 89 G N -0.306 108.576 108.800 0.137 0.000 2.448 89 G HA2 -0.135 3.840 3.960 0.025 0.000 0.219 89 G HA3 -0.135 3.840 3.960 0.025 0.000 0.219 89 G C 1.675 176.565 174.900 -0.017 0.000 1.127 89 G CA 1.167 46.302 45.100 0.059 0.000 0.766 89 G HN 0.264 nan 8.290 nan 0.000 0.552 90 V N 1.441 121.295 119.914 -0.101 0.000 2.331 90 V HA -0.118 4.018 4.120 0.025 0.000 0.242 90 V C 3.186 179.174 176.094 -0.176 0.000 1.034 90 V CA 2.095 64.296 62.300 -0.164 0.000 1.027 90 V CB -0.300 31.370 31.823 -0.255 0.000 0.667 90 V HN 0.561 nan 8.190 nan 0.000 0.457 91 S N 1.551 117.078 115.700 -0.287 0.000 2.382 91 S HA -0.141 4.345 4.470 0.025 0.000 0.228 91 S C 2.061 176.645 174.600 -0.026 0.000 1.027 91 S CA 1.422 59.486 58.200 -0.226 0.000 0.991 91 S CB -0.588 62.371 63.200 -0.401 0.000 0.823 91 S HN 0.546 nan 8.310 nan 0.000 0.469 92 A N 1.207 124.047 122.820 0.033 0.000 1.969 92 A HA 0.220 4.555 4.320 0.025 0.000 0.218 92 A C 2.155 179.771 177.584 0.053 0.000 1.169 92 A CA 1.104 53.187 52.037 0.077 0.000 0.635 92 A CB -0.641 18.423 19.000 0.107 0.000 0.810 92 A HN 0.460 nan 8.150 nan 0.000 0.445 93 L N -0.514 120.726 121.223 0.028 0.000 2.072 93 L HA -0.033 4.322 4.340 0.025 0.000 0.205 93 L C 2.433 179.336 176.870 0.054 0.000 1.079 93 L CA 1.193 56.049 54.840 0.027 0.000 0.752 93 L CB -0.624 41.435 42.059 0.000 0.000 0.906 93 L HN 0.348 nan 8.230 nan 0.000 0.436 94 L N -0.793 120.464 121.223 0.057 0.000 2.012 94 L HA -0.260 4.095 4.340 0.025 0.000 0.210 94 L C 2.263 179.297 176.870 0.274 0.000 1.073 94 L CA 1.286 56.235 54.840 0.182 0.000 0.748 94 L CB -0.743 41.415 42.059 0.164 0.000 0.891 94 L HN 0.287 nan 8.230 nan 0.000 0.431 95 D N 0.092 120.587 120.400 0.160 0.000 2.092 95 D HA -0.166 4.490 4.640 0.025 0.000 0.193 95 D C 2.089 178.428 176.300 0.066 0.000 0.994 95 D CA 1.757 55.813 54.000 0.094 0.000 0.828 95 D CB -0.452 40.388 40.800 0.068 0.000 0.963 95 D HN 0.386 nan 8.370 nan 0.000 0.450 96 G N -0.015 108.825 108.800 0.066 0.000 2.448 96 G HA2 -0.091 3.884 3.960 0.025 0.000 0.218 96 G HA3 -0.091 3.884 3.960 0.025 0.000 0.218 96 G C 1.510 176.440 174.900 0.050 0.000 1.135 96 G CA 0.137 45.265 45.100 0.046 0.000 0.784 96 G HN 0.260 nan 8.290 nan 0.000 0.543 97 L N 0.243 121.515 121.223 0.082 0.000 2.693 97 L HA 0.338 4.693 4.340 0.025 0.000 0.235 97 L C 2.816 179.767 176.870 0.135 0.000 1.127 97 L CA 0.233 55.125 54.840 0.087 0.000 0.914 97 L CB 0.327 42.430 42.059 0.074 0.000 1.193 97 L HN 0.200 nan 8.230 nan 0.000 0.502 98 A N 0.748 123.661 122.820 0.155 0.000 1.917 98 A HA -0.272 4.063 4.320 0.025 0.000 0.219 98 A C 2.238 179.835 177.584 0.022 0.000 1.182 98 A CA 2.202 54.303 52.037 0.107 0.000 0.633 98 A CB -0.312 18.549 19.000 -0.232 0.000 0.819 98 A HN 0.501 nan 8.150 nan 0.000 0.448 99 E N -0.310 119.885 120.200 -0.008 0.000 2.047 99 E HA -0.079 4.286 4.350 0.025 0.000 0.191 99 E C 2.171 178.779 176.600 0.013 0.000 0.987 99 E CA 0.968 57.359 56.400 -0.016 0.000 0.799 99 E CB -0.284 29.403 29.700 -0.022 0.000 0.752 99 E HN 0.519 nan 8.360 nan 0.000 0.449 100 A N 1.188 124.024 122.820 0.028 0.000 1.908 100 A HA -0.180 4.155 4.320 0.025 0.000 0.218 100 A C 2.219 179.828 177.584 0.041 0.000 1.181 100 A CA 1.313 53.368 52.037 0.030 0.000 0.627 100 A CB -0.754 18.264 19.000 0.030 0.000 0.818 100 A HN 0.330 nan 8.150 nan 0.000 0.445 101 L N 0.394 121.662 121.223 0.075 0.000 2.046 101 L HA -0.200 4.155 4.340 0.025 0.000 0.208 101 L C 3.011 179.926 176.870 0.075 0.000 1.077 101 L CA 1.634 56.529 54.840 0.092 0.000 0.747 101 L CB -0.471 41.698 42.059 0.184 0.000 0.896 101 L HN 0.629 nan 8.230 nan 0.000 0.432 102 S N -0.186 115.554 115.700 0.067 0.000 2.442 102 S HA -0.192 4.293 4.470 0.025 0.000 0.236 102 S C 1.950 176.559 174.600 0.016 0.000 1.007 102 S CA 0.887 59.107 58.200 0.032 0.000 0.965 102 S CB -0.338 62.858 63.200 -0.006 0.000 0.773 102 S HN 0.426 nan 8.310 nan 0.000 0.504 103 R N 0.930 121.439 120.500 0.016 0.000 2.300 103 R HA 0.277 4.632 4.340 0.025 0.000 0.199 103 R C 1.415 177.721 176.300 0.009 0.000 0.920 103 R CA 0.328 56.433 56.100 0.008 0.000 1.046 103 R CB -0.105 30.199 30.300 0.007 0.000 0.984 103 R HN 0.499 nan 8.270 nan 0.000 0.493 104 G N 0.240 109.047 108.800 0.013 0.000 2.588 104 G HA2 0.090 4.065 3.960 0.025 0.000 0.278 104 G HA3 0.090 4.065 3.960 0.025 0.000 0.278 104 G C -0.464 174.438 174.900 0.004 0.000 1.307 104 G CA -0.457 44.648 45.100 0.008 0.000 1.016 104 G HN -0.022 nan 8.290 nan 0.000 0.503 105 Q N 0.034 119.835 119.800 0.001 0.000 2.347 105 Q HA 0.253 4.608 4.340 0.025 0.000 0.262 105 Q C -0.182 175.813 176.000 -0.008 0.000 0.980 105 Q CA -0.255 55.548 55.803 -0.000 0.000 0.867 105 Q CB 1.461 30.202 28.738 0.005 0.000 1.242 105 Q HN 0.697 nan 8.270 nan 0.000 0.453 106 Q N 0.673 120.466 119.800 -0.011 0.000 2.439 106 Q HA -0.183 4.172 4.340 0.025 0.000 0.325 106 Q C -2.052 173.926 176.000 -0.036 0.000 1.372 106 Q CA 0.177 55.966 55.803 -0.023 0.000 0.909 106 Q CB -1.337 27.387 28.738 -0.023 0.000 1.167 106 Q HN 0.426 nan 8.270 nan 0.000 0.418 107 P HA 0.448 nan 4.420 nan 0.000 0.274 107 P C -0.771 176.498 177.300 -0.051 0.000 1.231 107 P CA -0.008 63.075 63.100 -0.030 0.000 0.790 107 P CB 1.520 33.223 31.700 0.005 0.000 0.951 108 A N 0.813 123.587 122.820 -0.077 0.000 2.604 108 A HA 0.753 5.088 4.320 0.025 0.000 0.295 108 A C -1.557 175.936 177.584 -0.152 0.000 1.067 108 A CA -0.475 51.492 52.037 -0.116 0.000 0.683 108 A CB 1.470 20.392 19.000 -0.130 0.000 1.281 108 A HN 0.618 nan 8.150 nan 0.000 0.407 109 A N 0.235 122.925 122.820 -0.218 0.000 2.454 109 A HA 0.831 5.167 4.320 0.025 0.000 0.302 109 A C -1.244 176.189 177.584 -0.251 0.000 1.079 109 A CA -0.576 51.303 52.037 -0.262 0.000 0.731 109 A CB 1.656 20.407 19.000 -0.416 0.000 1.299 109 A HN 1.645 nan 8.150 nan 0.000 0.413 110 V N 2.302 122.089 119.914 -0.212 0.000 2.638 110 V HA 0.422 4.558 4.120 0.025 0.000 0.306 110 V C -0.601 175.382 176.094 -0.184 0.000 1.052 110 V CA -0.221 61.967 62.300 -0.187 0.000 0.885 110 V CB 1.683 33.425 31.823 -0.135 0.000 0.999 110 V HN 0.769 nan 8.190 nan 0.000 0.424 111 I N 3.916 124.368 120.570 -0.197 0.000 2.353 111 I HA 0.372 4.558 4.170 0.025 0.000 0.293 111 I C -0.236 175.787 176.117 -0.155 0.000 0.992 111 I CA -0.818 60.371 61.300 -0.184 0.000 1.268 111 I CB 1.957 39.827 38.000 -0.216 0.000 1.387 111 I HN 0.291 nan 8.210 nan 0.000 0.478 112 V N 6.700 126.538 119.914 -0.127 0.000 2.356 112 V HA 0.257 4.392 4.120 0.025 0.000 0.258 112 V C 0.951 176.971 176.094 -0.122 0.000 1.065 112 V CA -0.078 62.157 62.300 -0.108 0.000 0.935 112 V CB 0.233 32.015 31.823 -0.068 0.000 1.061 112 V HN 1.006 nan 8.190 nan 0.000 0.484 113 G N 3.426 112.133 108.800 -0.155 0.000 3.086 113 G HA2 0.537 4.512 3.960 0.025 0.000 0.159 113 G HA3 0.537 4.512 3.960 0.025 0.000 0.159 113 G C -0.035 174.774 174.900 -0.152 0.000 1.654 113 G CA 0.225 45.218 45.100 -0.178 0.000 1.078 113 G HN 0.826 nan 8.290 nan 0.000 0.558 114 S N -2.556 113.042 115.700 -0.170 0.000 2.608 114 S HA 0.118 4.603 4.470 0.025 0.000 0.285 114 S C 0.512 175.079 174.600 -0.055 0.000 1.108 114 S CA -0.328 57.821 58.200 -0.085 0.000 0.858 114 S CB 0.928 64.077 63.200 -0.084 0.000 1.077 114 S HN 0.742 nan 8.310 nan 0.000 0.450 115 I N 3.695 124.300 120.570 0.059 0.000 2.567 115 I HA -0.034 4.151 4.170 0.025 0.000 0.257 115 I C 2.118 178.345 176.117 0.184 0.000 1.184 115 I CA 1.857 63.284 61.300 0.211 0.000 1.451 115 I CB -0.302 37.861 38.000 0.271 0.000 1.089 115 I HN 0.799 nan 8.210 nan 0.000 0.441 116 A N 0.699 123.605 122.820 0.143 0.000 2.076 116 A HA -0.158 4.177 4.320 0.025 0.000 0.220 116 A C 2.444 180.084 177.584 0.093 0.000 1.160 116 A CA 1.445 53.569 52.037 0.146 0.000 0.653 116 A CB -0.805 18.323 19.000 0.212 0.000 0.801 116 A HN 0.563 nan 8.150 nan 0.000 0.455 117 A N -0.211 122.645 122.820 0.059 0.000 2.076 117 A HA -0.102 4.233 4.320 0.025 0.000 0.220 117 A C 2.189 179.904 177.584 0.219 0.000 1.160 117 A CA 2.197 54.308 52.037 0.123 0.000 0.653 117 A CB -1.050 17.985 19.000 0.058 0.000 0.801 117 A HN 0.836 nan 8.150 nan 0.000 0.455 118 T N -2.603 112.071 114.554 0.200 0.000 3.086 118 T HA 0.166 4.531 4.350 0.025 0.000 0.250 118 T C 0.697 175.468 174.700 0.119 0.000 1.074 118 T CA 0.234 62.449 62.100 0.191 0.000 0.988 118 T CB -0.386 68.613 68.868 0.219 0.000 0.988 118 T HN 0.551 nan 8.240 nan 0.000 0.530 119 Q N 2.572 122.438 119.800 0.110 0.000 2.283 119 Q HA 0.121 4.477 4.340 0.025 0.000 0.301 119 Q C -2.408 173.618 176.000 0.043 0.000 1.063 119 Q CA -1.407 54.450 55.803 0.089 0.000 0.952 119 Q CB 0.271 29.076 28.738 0.112 0.000 1.166 119 Q HN 0.180 nan 8.270 nan 0.000 0.381 120 P HA 0.030 nan 4.420 nan 0.000 0.265 120 P C 0.223 177.516 177.300 -0.012 0.000 1.193 120 P CA 1.146 64.252 63.100 0.010 0.000 0.765 120 P CB 0.618 32.331 31.700 0.021 0.000 0.823 121 G N 2.539 111.307 108.800 -0.054 0.000 2.199 121 G HA2 -0.348 3.628 3.960 0.025 0.000 0.254 121 G HA3 -0.348 3.628 3.960 0.025 0.000 0.254 121 G C 1.215 176.032 174.900 -0.138 0.000 0.982 121 G CA 0.490 45.544 45.100 -0.077 0.000 0.632 121 G HN 0.673 nan 8.290 nan 0.000 0.529 122 A N 0.537 123.254 122.820 -0.170 0.000 1.940 122 A HA 0.344 4.679 4.320 0.025 0.000 0.219 122 A C 2.824 180.101 177.584 -0.512 0.000 1.176 122 A CA 2.756 54.644 52.037 -0.249 0.000 0.631 122 A CB -0.834 18.064 19.000 -0.171 0.000 0.814 122 A HN 1.835 nan 8.150 nan 0.000 0.446 123 A N 0.305 122.677 122.820 -0.747 0.000 2.019 123 A HA -0.101 4.234 4.320 0.025 0.000 0.219 123 A C 1.693 179.043 177.584 -0.390 0.000 1.164 123 A CA 1.545 52.988 52.037 -0.991 0.000 0.644 123 A CB -0.290 18.296 19.000 -0.690 0.000 0.805 123 A HN 0.599 nan 8.150 nan 0.000 0.449 124 E N 0.100 120.154 120.200 -0.244 0.000 2.474 124 E HA 0.176 4.541 4.350 0.025 0.000 0.195 124 E C -0.076 176.465 176.600 -0.098 0.000 1.039 124 E CA -0.283 56.040 56.400 -0.129 0.000 0.881 124 E CB -0.524 29.123 29.700 -0.087 0.000 0.970 124 E HN 0.560 nan 8.360 nan 0.000 0.486 125 L N 2.582 123.735 121.223 -0.117 0.000 2.513 125 L HA 0.034 4.389 4.340 0.025 0.000 0.272 125 L C -1.291 175.546 176.870 -0.056 0.000 1.187 125 L CA -1.109 53.684 54.840 -0.078 0.000 0.895 125 L CB 0.221 42.231 42.059 -0.082 0.000 1.147 125 L HN -0.177 nan 8.230 nan 0.000 0.483 126 P HA -0.236 nan 4.420 nan 0.000 0.216 126 P C 1.686 178.970 177.300 -0.027 0.000 1.150 126 P CA 1.451 64.535 63.100 -0.028 0.000 0.843 126 P CB 0.055 31.743 31.700 -0.020 0.000 0.787 127 M N -2.612 116.971 119.600 -0.029 0.000 2.267 127 M HA -0.104 4.392 4.480 0.025 0.000 0.263 127 M C 1.620 177.886 176.300 -0.056 0.000 1.063 127 M CA 1.854 57.136 55.300 -0.029 0.000 1.090 127 M CB -1.515 31.073 32.600 -0.021 0.000 1.392 127 M HN -0.265 nan 8.290 nan 0.000 0.422 128 V N 1.662 121.546 119.914 -0.050 0.000 2.287 128 V HA -0.243 3.892 4.120 0.025 0.000 0.248 128 V C 2.373 178.433 176.094 -0.056 0.000 1.053 128 V CA 2.372 64.647 62.300 -0.042 0.000 1.027 128 V CB -0.888 30.958 31.823 0.037 0.000 0.646 128 V HN 0.577 nan 8.190 nan 0.000 0.447 129 E N 0.250 120.433 120.200 -0.028 0.000 2.077 129 E HA -0.210 4.155 4.350 0.025 0.000 0.193 129 E C 2.309 178.890 176.600 -0.031 0.000 0.989 129 E CA 1.345 57.733 56.400 -0.019 0.000 0.800 129 E CB -0.342 29.353 29.700 -0.007 0.000 0.746 129 E HN 0.618 nan 8.360 nan 0.000 0.452 130 A N 1.036 123.837 122.820 -0.032 0.000 1.898 130 A HA -0.165 4.170 4.320 0.025 0.000 0.216 130 A C 2.158 179.731 177.584 -0.017 0.000 1.181 130 A CA 1.179 53.213 52.037 -0.005 0.000 0.620 130 A CB -0.401 18.607 19.000 0.012 0.000 0.819 130 A HN 0.125 nan 8.150 nan 0.000 0.442 131 M N -0.648 118.847 119.600 -0.175 0.000 2.065 131 M HA -0.139 4.356 4.480 0.025 0.000 0.259 131 M C 2.079 178.075 176.300 -0.506 0.000 1.069 131 M CA 1.585 56.530 55.300 -0.593 0.000 1.110 131 M CB -0.490 31.425 32.600 -1.141 0.000 1.328 131 M HN 0.373 nan 8.290 nan 0.000 0.405 132 L N -0.558 120.503 121.223 -0.271 0.000 2.201 132 L HA -0.114 4.242 4.340 0.025 0.000 0.212 132 L C 2.562 179.448 176.870 0.026 0.000 1.105 132 L CA 0.701 55.506 54.840 -0.059 0.000 0.775 132 L CB -0.684 41.365 42.059 -0.017 0.000 0.913 132 L HN 0.292 nan 8.230 nan 0.000 0.440 133 A N -0.413 122.420 122.820 0.022 0.000 2.167 133 A HA 0.172 4.508 4.320 0.025 0.000 0.214 133 A C 1.847 179.501 177.584 0.117 0.000 1.151 133 A CA 0.883 52.956 52.037 0.059 0.000 0.735 133 A CB -0.488 18.537 19.000 0.042 0.000 0.802 133 A HN 0.515 nan 8.150 nan 0.000 0.467 134 G N -0.552 108.363 108.800 0.192 0.000 2.148 134 G HA2 -0.249 3.726 3.960 0.025 0.000 0.254 134 G HA3 -0.249 3.726 3.960 0.025 0.000 0.254 134 G C -0.012 175.079 174.900 0.319 0.000 0.981 134 G CA 0.380 45.703 45.100 0.373 0.000 0.670 134 G HN 0.561 nan 8.290 nan 0.000 0.528 135 D N 0.620 121.145 120.400 0.208 0.000 2.494 135 D HA 0.301 4.957 4.640 0.025 0.000 0.217 135 D C 1.313 177.611 176.300 -0.004 0.000 1.153 135 D CA -0.120 53.920 54.000 0.067 0.000 0.954 135 D CB 0.318 41.143 40.800 0.042 0.000 1.034 135 D HN 0.530 nan 8.370 nan 0.000 0.518 136 E N 2.619 122.646 120.200 -0.290 0.000 2.072 136 E HA -0.200 4.165 4.350 0.025 0.000 0.191 136 E C 1.668 178.107 176.600 -0.268 0.000 0.985 136 E CA 1.028 57.021 56.400 -0.679 0.000 0.801 136 E CB 0.210 29.179 29.700 -1.218 0.000 0.750 136 E HN 0.487 nan 8.360 nan 0.000 0.452 137 A N 1.175 123.889 122.820 -0.177 0.000 1.902 137 A HA -0.203 4.132 4.320 0.025 0.000 0.217 137 A C 2.191 179.746 177.584 -0.049 0.000 1.181 137 A CA 1.735 53.715 52.037 -0.095 0.000 0.623 137 A CB -0.516 18.441 19.000 -0.071 0.000 0.818 137 A HN 0.136 nan 8.150 nan 0.000 0.443 138 R N 0.173 120.653 120.500 -0.033 0.000 2.075 138 R HA 0.032 4.387 4.340 0.025 0.000 0.232 138 R C 2.151 178.455 176.300 0.008 0.000 1.126 138 R CA 1.855 57.950 56.100 -0.008 0.000 0.963 138 R CB -0.995 29.305 30.300 0.001 0.000 0.858 138 R HN 0.388 nan 8.270 nan 0.000 0.435 139 A N 0.415 123.253 122.820 0.031 0.000 1.902 139 A HA -0.091 4.245 4.320 0.025 0.000 0.217 139 A C 2.329 179.945 177.584 0.052 0.000 1.181 139 A CA 1.621 53.696 52.037 0.063 0.000 0.623 139 A CB -0.589 18.520 19.000 0.183 0.000 0.818 139 A HN 0.359 nan 8.150 nan 0.000 0.443 140 I N -0.668 119.924 120.570 0.037 0.000 2.226 140 I HA -0.255 3.930 4.170 0.025 0.000 0.245 140 I C 2.594 178.721 176.117 0.017 0.000 1.100 140 I CA 1.782 63.099 61.300 0.030 0.000 1.374 140 I CB -0.324 37.678 38.000 0.004 0.000 1.057 140 I HN 0.574 nan 8.210 nan 0.000 0.413 141 E N 1.497 121.701 120.200 0.005 0.000 2.058 141 E HA -0.236 4.130 4.350 0.025 0.000 0.194 141 E C 2.379 178.983 176.600 0.006 0.000 0.997 141 E CA 1.339 57.740 56.400 0.003 0.000 0.801 141 E CB -0.075 29.624 29.700 -0.002 0.000 0.746 141 E HN 0.433 nan 8.360 nan 0.000 0.450 142 L N 0.473 121.699 121.223 0.006 0.000 2.046 142 L HA -0.184 4.171 4.340 0.025 0.000 0.208 142 L C 2.730 179.603 176.870 0.004 0.000 1.077 142 L CA 1.098 55.940 54.840 0.003 0.000 0.747 142 L CB -0.520 41.538 42.059 -0.001 0.000 0.896 142 L HN 0.253 nan 8.230 nan 0.000 0.432 143 A N -0.400 122.427 122.820 0.012 0.000 1.877 143 A HA -0.200 4.135 4.320 0.025 0.000 0.216 143 A C 2.232 179.825 177.584 0.016 0.000 1.186 143 A CA 1.511 53.557 52.037 0.015 0.000 0.620 143 A CB -0.366 18.654 19.000 0.033 0.000 0.822 143 A HN 0.333 nan 8.150 nan 0.000 0.443 144 E N 0.033 120.244 120.200 0.019 0.000 2.051 144 E HA -0.213 4.153 4.350 0.025 0.000 0.192 144 E C 2.199 178.808 176.600 0.014 0.000 0.991 144 E CA 1.507 57.919 56.400 0.019 0.000 0.799 144 E CB -0.468 29.242 29.700 0.017 0.000 0.748 144 E HN 0.793 nan 8.360 nan 0.000 0.449 145 Q N 0.152 119.958 119.800 0.009 0.000 2.170 145 Q HA -0.194 4.161 4.340 0.025 0.000 0.203 145 Q C 2.155 178.157 176.000 0.005 0.000 0.976 145 Q CA 1.253 57.059 55.803 0.006 0.000 0.858 145 Q CB -0.098 28.642 28.738 0.003 0.000 0.907 145 Q HN 0.113 nan 8.270 nan 0.000 0.433 146 Q N -0.178 119.622 119.800 0.000 0.000 2.167 146 Q HA -0.101 4.255 4.340 0.025 0.000 0.202 146 Q C 1.198 177.198 176.000 -0.000 0.000 0.970 146 Q CA 1.731 57.529 55.803 -0.007 0.000 0.855 146 Q CB -0.173 28.552 28.738 -0.021 0.000 0.911 146 Q HN 0.474 nan 8.270 nan 0.000 0.438 147 G N -1.034 107.773 108.800 0.011 0.000 2.199 147 G HA2 -0.288 3.688 3.960 0.025 0.000 0.254 147 G HA3 -0.288 3.688 3.960 0.025 0.000 0.254 147 G C -0.169 174.761 174.900 0.049 0.000 0.982 147 G CA 0.329 45.446 45.100 0.027 0.000 0.632 147 G HN 0.422 nan 8.290 nan 0.000 0.529 148 Q N -0.382 119.442 119.800 0.040 0.000 2.285 148 Q HA 0.483 4.838 4.340 0.025 0.000 0.269 148 Q C 1.291 177.338 176.000 0.077 0.000 1.030 148 Q CA -0.036 55.830 55.803 0.105 0.000 0.788 148 Q CB 1.673 30.492 28.738 0.135 0.000 1.266 148 Q HN 0.355 nan 8.270 nan 0.000 0.438 149 T N -2.151 112.506 114.554 0.172 0.000 2.803 149 T HA -0.247 4.118 4.350 0.025 0.000 0.269 149 T C 1.586 176.309 174.700 0.040 0.000 1.052 149 T CA 1.911 64.071 62.100 0.100 0.000 1.136 149 T CB -0.339 68.593 68.868 0.106 0.000 0.864 149 T HN 0.801 nan 8.240 nan 0.000 0.467 150 H N 1.624 120.670 119.070 -0.041 0.000 2.456 150 H HA 0.077 4.649 4.556 0.026 0.000 0.296 150 H C 2.047 177.416 175.328 0.068 0.000 1.079 150 H CA 1.089 57.070 56.048 -0.112 0.000 1.322 150 H CB -0.606 29.007 29.762 -0.248 0.000 1.388 150 H HN 0.394 nan 8.280 nan 0.000 0.538 151 L N 0.599 121.532 121.223 -0.483 0.000 2.131 151 L HA 0.026 4.381 4.340 0.025 0.000 0.206 151 L C 3.178 179.993 176.870 -0.091 0.000 1.087 151 L CA 0.790 55.442 54.840 -0.315 0.000 0.767 151 L CB -0.440 41.426 42.059 -0.321 0.000 0.917 151 L HN 0.341 nan 8.230 nan 0.000 0.441 152 A N -0.720 122.079 122.820 -0.035 0.000 1.930 152 A HA -0.266 4.070 4.320 0.025 0.000 0.217 152 A C 2.166 179.793 177.584 0.072 0.000 1.175 152 A CA 1.316 53.369 52.037 0.026 0.000 0.627 152 A CB -0.743 18.288 19.000 0.051 0.000 0.815 152 A HN 0.431 nan 8.150 nan 0.000 0.443 153 Y N 0.588 120.871 120.300 -0.028 0.000 2.114 153 Y HA -0.093 4.474 4.550 0.028 0.000 0.284 153 Y C 2.716 178.624 175.900 0.014 0.000 1.143 153 Y CA 1.402 59.496 58.100 -0.009 0.000 1.135 153 Y CB -0.633 37.807 38.460 -0.033 0.000 0.980 153 Y HN 0.298 nan 8.280 nan 0.000 0.499 154 A N -0.045 122.799 122.820 0.040 0.000 1.902 154 A HA -0.111 4.224 4.320 0.025 0.000 0.217 154 A C 2.481 180.057 177.584 -0.014 0.000 1.181 154 A CA 1.805 53.838 52.037 -0.007 0.000 0.623 154 A CB -1.710 17.334 19.000 0.073 0.000 0.818 154 A HN 0.603 nan 8.150 nan 0.000 0.443 155 G N -0.054 108.739 108.800 -0.011 0.000 2.421 155 G HA2 -0.201 3.774 3.960 0.025 0.000 0.216 155 G HA3 -0.201 3.774 3.960 0.025 0.000 0.216 155 G C 1.994 176.910 174.900 0.027 0.000 1.171 155 G CA 1.844 46.949 45.100 0.009 0.000 0.775 155 G HN 0.848 nan 8.290 nan 0.000 0.543 156 S N 0.405 116.094 115.700 -0.018 0.000 2.383 156 S HA 0.019 4.504 4.470 0.025 0.000 0.227 156 S C 2.153 176.741 174.600 -0.019 0.000 1.026 156 S CA 1.180 59.380 58.200 0.000 0.000 0.981 156 S CB -0.087 63.121 63.200 0.014 0.000 0.818 156 S HN 0.168 nan 8.310 nan 0.000 0.472 157 K N 0.633 120.950 120.400 -0.139 0.000 2.103 157 K HA 0.048 4.383 4.320 0.025 0.000 0.204 157 K C 1.883 178.439 176.600 -0.073 0.000 1.052 157 K CA 1.184 57.363 56.287 -0.180 0.000 0.945 157 K CB -0.792 31.495 32.500 -0.356 0.000 0.722 157 K HN 0.606 nan 8.250 nan 0.000 0.443 158 Y N 1.774 122.013 120.300 -0.100 0.000 2.097 158 Y HA -0.282 4.288 4.550 0.032 0.000 0.282 158 Y C 2.242 178.124 175.900 -0.030 0.000 1.152 158 Y CA 2.066 60.132 58.100 -0.055 0.000 1.136 158 Y CB -0.460 37.975 38.460 -0.041 0.000 0.975 158 Y HN 0.069 nan 8.280 nan 0.000 0.498 159 A N -0.561 122.289 122.820 0.050 0.000 1.883 159 A HA -0.213 4.122 4.320 0.025 0.000 0.217 159 A C 2.415 180.060 177.584 0.102 0.000 1.186 159 A CA 2.051 54.099 52.037 0.018 0.000 0.624 159 A CB -1.531 17.425 19.000 -0.074 0.000 0.822 159 A HN 0.444 nan 8.150 nan 0.000 0.444 160 V N -0.293 119.692 119.914 0.119 0.000 2.548 160 V HA -0.157 3.978 4.120 0.025 0.000 0.249 160 V C 2.558 178.552 176.094 -0.166 0.000 1.055 160 V CA 2.670 64.927 62.300 -0.071 0.000 1.065 160 V CB -0.737 30.974 31.823 -0.186 0.000 0.681 160 V HN 0.665 nan 8.190 nan 0.000 0.462 161 T N -1.246 113.189 114.554 -0.199 0.000 2.737 161 T HA -0.211 4.154 4.350 0.025 0.000 0.265 161 T C 1.920 176.471 174.700 -0.249 0.000 1.038 161 T CA 1.813 63.770 62.100 -0.238 0.000 1.144 161 T CB -0.572 68.146 68.868 -0.250 0.000 0.866 161 T HN 0.597 nan 8.240 nan 0.000 0.434 162 C N 1.109 120.210 119.300 -0.331 0.000 2.413 162 C HA -0.019 4.456 4.460 0.025 0.000 0.276 162 C C 2.645 177.555 174.990 -0.133 0.000 1.248 162 C CA 0.353 59.208 59.018 -0.272 0.000 1.742 162 C CB -1.393 26.137 27.740 -0.350 0.000 2.017 162 C HN 0.500 nan 8.230 nan 0.000 0.481 163 L N 2.029 123.202 121.223 -0.083 0.000 2.012 163 L HA -0.110 4.245 4.340 0.025 0.000 0.210 163 L C 2.595 179.431 176.870 -0.057 0.000 1.073 163 L CA 2.540 57.361 54.840 -0.032 0.000 0.748 163 L CB -1.001 41.033 42.059 -0.041 0.000 0.891 163 L HN 0.278 nan 8.230 nan 0.000 0.431 164 A N -0.432 122.312 122.820 -0.127 0.000 1.908 164 A HA -0.250 4.085 4.320 0.025 0.000 0.218 164 A C 2.434 179.939 177.584 -0.132 0.000 1.181 164 A CA 2.111 54.053 52.037 -0.159 0.000 0.627 164 A CB -0.581 18.286 19.000 -0.221 0.000 0.818 164 A HN 0.553 nan 8.150 nan 0.000 0.445 165 R N -1.341 119.080 120.500 -0.132 0.000 2.090 165 R HA -0.012 4.343 4.340 0.025 0.000 0.228 165 R C 2.515 178.773 176.300 -0.070 0.000 1.110 165 R CA 1.181 57.207 56.100 -0.122 0.000 0.973 165 R CB -0.275 29.955 30.300 -0.117 0.000 0.869 165 R HN 0.541 nan 8.270 nan 0.000 0.440 166 R N 1.073 121.548 120.500 -0.042 0.000 2.096 166 R HA -0.071 4.285 4.340 0.025 0.000 0.235 166 R C 0.695 177.011 176.300 0.026 0.000 1.127 166 R CA 1.511 57.607 56.100 -0.007 0.000 0.968 166 R CB -0.058 30.243 30.300 0.003 0.000 0.861 166 R HN 0.317 nan 8.270 nan 0.000 0.440 167 N N 0.180 118.922 118.700 0.071 0.000 2.276 167 N HA -0.028 4.727 4.740 0.025 0.000 0.212 167 N C 1.146 176.800 175.510 0.241 0.000 1.127 167 N CA -0.332 52.814 53.050 0.159 0.000 0.834 167 N CB 0.780 39.437 38.487 0.283 0.000 1.014 167 N HN -0.004 nan 8.380 nan 0.000 0.491 168 V N 0.310 120.284 119.914 0.100 0.000 2.324 168 V HA -0.232 3.904 4.120 0.025 0.000 0.250 168 V C 1.897 178.125 176.094 0.223 0.000 1.060 168 V CA 1.725 64.049 62.300 0.040 0.000 1.042 168 V CB -0.067 31.662 31.823 -0.158 0.000 0.650 168 V HN 0.130 nan 8.190 nan 0.000 0.450 169 V N 0.114 120.102 119.914 0.124 0.000 2.379 169 V HA -0.159 3.976 4.120 0.025 0.000 0.245 169 V C 2.330 178.466 176.094 0.071 0.000 1.044 169 V CA 2.145 64.506 62.300 0.101 0.000 1.036 169 V CB -0.758 31.091 31.823 0.045 0.000 0.664 169 V HN 0.573 nan 8.190 nan 0.000 0.453 170 D N -0.685 119.724 120.400 0.015 0.000 2.104 170 D HA -0.211 4.444 4.640 0.025 0.000 0.194 170 D C 1.927 178.112 176.300 -0.192 0.000 0.994 170 D CA 1.530 55.449 54.000 -0.135 0.000 0.830 170 D CB -0.290 40.359 40.800 -0.251 0.000 0.959 170 D HN 0.596 nan 8.370 nan 0.000 0.452 171 W N 1.577 122.909 121.300 0.053 0.000 2.358 171 W HA -0.038 4.580 4.660 -0.071 0.000 0.303 171 W C 2.682 179.192 176.519 -0.015 0.000 1.208 171 W CA 1.085 58.463 57.345 0.054 0.000 1.274 171 W CB -0.493 29.054 29.460 0.144 0.000 1.138 171 W HN -0.068 nan 8.180 nan 0.000 0.515 172 A N 0.519 123.467 122.820 0.214 0.000 1.940 172 A HA -0.109 4.226 4.320 0.025 0.000 0.219 172 A C 2.239 179.821 177.584 -0.004 0.000 1.176 172 A CA 2.004 54.042 52.037 0.002 0.000 0.631 172 A CB -1.510 17.525 19.000 0.059 0.000 0.814 172 A HN 0.332 nan 8.150 nan 0.000 0.446 173 G N -0.892 107.907 108.800 -0.001 0.000 2.443 173 G HA2 -0.165 3.810 3.960 0.025 0.000 0.219 173 G HA3 -0.165 3.810 3.960 0.025 0.000 0.219 173 G C 1.649 176.520 174.900 -0.048 0.000 1.131 173 G CA 0.677 45.759 45.100 -0.031 0.000 0.775 173 G HN 0.577 nan 8.290 nan 0.000 0.547 174 R N -0.225 120.238 120.500 -0.061 0.000 2.299 174 R HA 0.206 4.562 4.340 0.025 0.000 0.197 174 R C 1.700 177.997 176.300 -0.004 0.000 0.971 174 R CA 0.450 56.517 56.100 -0.055 0.000 1.030 174 R CB 0.122 30.356 30.300 -0.109 0.000 0.932 174 R HN 0.347 nan 8.270 nan 0.000 0.477 175 G N 0.794 109.591 108.800 -0.005 0.000 2.147 175 G HA2 -0.233 3.742 3.960 0.025 0.000 0.244 175 G HA3 -0.233 3.742 3.960 0.025 0.000 0.244 175 G C -0.148 174.747 174.900 -0.008 0.000 1.005 175 G CA 0.049 45.139 45.100 -0.017 0.000 0.713 175 G HN 0.148 nan 8.290 nan 0.000 0.515 176 V N 0.666 120.606 119.914 0.042 0.000 2.487 176 V HA 0.538 4.673 4.120 0.025 0.000 0.298 176 V C 0.779 176.863 176.094 -0.017 0.000 1.028 176 V CA -1.072 61.279 62.300 0.085 0.000 0.860 176 V CB 1.591 33.610 31.823 0.326 0.000 0.991 176 V HN 0.403 nan 8.190 nan 0.000 0.427 177 R N 3.142 123.569 120.500 -0.122 0.000 2.531 177 R HA 0.660 5.015 4.340 0.025 0.000 0.273 177 R C -1.009 175.268 176.300 -0.039 0.000 1.070 177 R CA -0.632 55.380 56.100 -0.145 0.000 1.112 177 R CB 1.050 31.278 30.300 -0.121 0.000 1.049 177 R HN 0.473 nan 8.270 nan 0.000 0.508 178 L N 2.173 123.485 121.223 0.147 0.000 2.476 178 L HA 0.442 4.797 4.340 0.025 0.000 0.269 178 L C -1.482 175.278 176.870 -0.183 0.000 0.965 178 L CA -0.270 54.439 54.840 -0.219 0.000 0.845 178 L CB 1.759 43.474 42.059 -0.574 0.000 1.259 178 L HN 0.599 nan 8.230 nan 0.000 0.403 179 N N 3.014 121.594 118.700 -0.201 0.000 2.509 179 N HA 0.713 5.468 4.740 0.025 0.000 0.280 179 N C -1.614 173.784 175.510 -0.186 0.000 1.306 179 N CA -0.453 52.494 53.050 -0.171 0.000 0.782 179 N CB 2.716 41.133 38.487 -0.117 0.000 1.493 179 N HN 0.333 nan 8.380 nan 0.000 0.498 180 V N 1.065 120.877 119.914 -0.169 0.000 2.604 180 V HA 0.432 4.567 4.120 0.025 0.000 0.305 180 V C -0.138 175.856 176.094 -0.167 0.000 1.043 180 V CA -0.783 61.407 62.300 -0.183 0.000 0.888 180 V CB 2.074 33.771 31.823 -0.210 0.000 0.995 180 V HN 0.324 nan 8.190 nan 0.000 0.429 181 V N 3.386 123.206 119.914 -0.157 0.000 2.427 181 V HA 0.731 4.866 4.120 0.025 0.000 0.286 181 V C 0.404 176.373 176.094 -0.208 0.000 1.034 181 V CA -0.324 61.889 62.300 -0.146 0.000 0.893 181 V CB 1.693 33.468 31.823 -0.080 0.000 0.982 181 V HN 1.010 nan 8.190 nan 0.000 0.452 182 A N 7.652 130.290 122.820 -0.303 0.000 2.508 182 A HA 0.779 5.115 4.320 0.025 0.000 0.336 182 A C -2.739 174.731 177.584 -0.189 0.000 1.360 182 A CA -1.611 50.194 52.037 -0.387 0.000 0.841 182 A CB 0.492 18.934 19.000 -0.930 0.000 1.136 182 A HN 0.606 nan 8.150 nan 0.000 0.489 183 P HA 0.357 nan 4.420 nan 0.000 0.274 183 P C 0.798 178.138 177.300 0.067 0.000 1.231 183 P CA 0.169 63.277 63.100 0.013 0.000 0.790 183 P CB 1.312 33.022 31.700 0.018 0.000 0.951 184 G N 0.657 109.516 108.800 0.098 0.000 2.630 184 G HA2 0.501 4.477 3.960 0.025 0.000 0.223 184 G HA3 0.501 4.477 3.960 0.025 0.000 0.223 184 G C -0.610 174.341 174.900 0.085 0.000 1.434 184 G CA -0.511 44.657 45.100 0.114 0.000 1.057 184 G HN 0.603 nan 8.290 nan 0.000 0.570 185 A N -1.199 121.667 122.820 0.077 0.000 2.520 185 A HA 0.491 4.827 4.320 0.025 0.000 0.245 185 A C -0.277 177.334 177.584 0.045 0.000 1.072 185 A CA 0.174 52.245 52.037 0.057 0.000 0.761 185 A CB -0.056 18.975 19.000 0.052 0.000 1.004 185 A HN 0.947 nan 8.150 nan 0.000 0.499 186 V N 2.777 122.712 119.914 0.035 0.000 2.841 186 V HA 0.360 4.495 4.120 0.025 0.000 0.310 186 V C -0.363 175.743 176.094 0.020 0.000 1.090 186 V CA -0.803 61.513 62.300 0.028 0.000 0.930 186 V CB 2.145 33.984 31.823 0.028 0.000 1.014 186 V HN 0.862 nan 8.190 nan 0.000 0.425 187 E N 3.359 123.569 120.200 0.017 0.000 2.206 187 E HA 0.329 4.694 4.350 0.025 0.000 0.244 187 E C 0.189 176.795 176.600 0.011 0.000 1.055 187 E CA -0.035 56.373 56.400 0.013 0.000 0.970 187 E CB 1.300 31.007 29.700 0.013 0.000 1.256 187 E HN 0.951 nan 8.360 nan 0.000 0.456 188 T N -1.951 112.609 114.554 0.010 0.000 2.870 188 T HA 0.433 4.798 4.350 0.025 0.000 0.277 188 T C -1.908 172.793 174.700 0.003 0.000 1.000 188 T CA -1.984 60.120 62.100 0.007 0.000 0.982 188 T CB 1.723 70.596 68.868 0.009 0.000 1.249 188 T HN -0.169 nan 8.240 nan 0.000 0.589 189 P HA 0.006 nan 4.420 nan 0.000 0.219 189 P C 1.705 179.002 177.300 -0.005 0.000 1.146 189 P CA 0.523 63.623 63.100 0.001 0.000 0.808 189 P CB -0.042 31.660 31.700 0.003 0.000 0.779 190 L N -1.089 120.130 121.223 -0.007 0.000 2.017 190 L HA -0.157 4.198 4.340 0.025 0.000 0.208 190 L C 2.160 179.010 176.870 -0.034 0.000 1.073 190 L CA 1.434 56.261 54.840 -0.021 0.000 0.745 190 L CB -0.835 41.213 42.059 -0.017 0.000 0.894 190 L HN -0.088 nan 8.230 nan 0.000 0.432 191 L N -0.178 121.032 121.223 -0.022 0.000 2.046 191 L HA -0.232 4.123 4.340 0.025 0.000 0.208 191 L C 2.591 179.452 176.870 -0.016 0.000 1.077 191 L CA 1.658 56.486 54.840 -0.021 0.000 0.747 191 L CB -0.697 41.360 42.059 -0.005 0.000 0.896 191 L HN 0.350 nan 8.230 nan 0.000 0.432 192 Q N 0.020 119.815 119.800 -0.008 0.000 2.124 192 Q HA -0.127 4.228 4.340 0.025 0.000 0.202 192 Q C 2.355 178.352 176.000 -0.005 0.000 0.977 192 Q CA 1.707 57.507 55.803 -0.005 0.000 0.850 192 Q CB -1.026 27.711 28.738 -0.001 0.000 0.901 192 Q HN 0.665 nan 8.270 nan 0.000 0.429 193 A N 0.693 123.507 122.820 -0.009 0.000 1.902 193 A HA -0.140 4.195 4.320 0.025 0.000 0.217 193 A C 2.469 180.051 177.584 -0.004 0.000 1.181 193 A CA 1.762 53.796 52.037 -0.006 0.000 0.623 193 A CB -0.525 18.469 19.000 -0.010 0.000 0.818 193 A HN 0.340 nan 8.150 nan 0.000 0.443 194 S N -0.207 115.481 115.700 -0.021 0.000 2.368 194 S HA -0.144 4.341 4.470 0.025 0.000 0.225 194 S C 1.919 176.525 174.600 0.011 0.000 1.030 194 S CA 1.668 59.859 58.200 -0.015 0.000 0.999 194 S CB -0.238 62.922 63.200 -0.067 0.000 0.844 194 S HN 0.623 nan 8.310 nan 0.000 0.459 195 K N 1.239 121.639 120.400 -0.000 0.000 2.147 195 K HA 0.025 4.360 4.320 0.025 0.000 0.205 195 K C 1.888 178.489 176.600 0.003 0.000 1.049 195 K CA 1.210 57.497 56.287 0.001 0.000 0.936 195 K CB -0.164 32.334 32.500 -0.003 0.000 0.722 195 K HN 0.342 nan 8.250 nan 0.000 0.446 196 A N 0.823 123.646 122.820 0.005 0.000 2.267 196 A HA -0.000 4.335 4.320 0.025 0.000 0.213 196 A C 0.074 177.663 177.584 0.008 0.000 1.192 196 A CA -0.166 51.873 52.037 0.004 0.000 0.851 196 A CB 0.007 19.008 19.000 0.002 0.000 0.881 196 A HN 0.210 nan 8.150 nan 0.000 0.494 197 D N 0.098 120.511 120.400 0.023 0.000 2.425 197 D HA 0.258 4.913 4.640 0.025 0.000 0.247 197 D C -1.410 174.893 176.300 0.005 0.000 1.147 197 D CA -1.424 52.596 54.000 0.034 0.000 0.879 197 D CB 1.145 42.001 40.800 0.094 0.000 1.179 197 D HN -0.022 nan 8.370 nan 0.000 0.456 198 P HA -0.200 nan 4.420 nan 0.000 0.214 198 P C 1.162 178.406 177.300 -0.094 0.000 1.163 198 P CA 1.270 64.342 63.100 -0.046 0.000 0.889 198 P CB 0.147 31.821 31.700 -0.043 0.000 0.790 199 R N -1.134 119.275 120.500 -0.151 0.000 2.062 199 R HA -0.088 4.267 4.340 0.025 0.000 0.229 199 R C 1.826 177.867 176.300 -0.431 0.000 1.128 199 R CA 1.765 57.655 56.100 -0.350 0.000 0.960 199 R CB -1.315 28.670 30.300 -0.525 0.000 0.855 199 R HN 0.222 nan 8.270 nan 0.000 0.432 200 Y N -0.924 119.350 120.300 -0.044 0.000 2.458 200 Y HA 0.359 4.926 4.550 0.028 0.000 0.256 200 Y C 1.958 177.819 175.900 -0.065 0.000 1.159 200 Y CA -0.019 58.042 58.100 -0.064 0.000 1.261 200 Y CB 0.508 38.932 38.460 -0.061 0.000 1.119 200 Y HN 0.261 nan 8.280 nan 0.000 0.524 201 G N 0.428 109.261 108.800 0.055 0.000 2.446 201 G HA2 -0.280 3.695 3.960 0.025 0.000 0.217 201 G HA3 -0.280 3.695 3.960 0.025 0.000 0.217 201 G C 1.607 176.500 174.900 -0.012 0.000 1.168 201 G CA 1.067 46.178 45.100 0.018 0.000 0.771 201 G HN 0.295 nan 8.290 nan 0.000 0.551 202 E N 0.799 120.979 120.200 -0.034 0.000 2.051 202 E HA -0.146 4.219 4.350 0.025 0.000 0.192 202 E C 2.659 179.211 176.600 -0.080 0.000 0.991 202 E CA 1.323 57.684 56.400 -0.065 0.000 0.799 202 E CB -0.531 29.123 29.700 -0.076 0.000 0.748 202 E HN 0.309 nan 8.360 nan 0.000 0.449 203 S N -0.555 115.118 115.700 -0.044 0.000 2.365 203 S HA -0.157 4.328 4.470 0.025 0.000 0.225 203 S C 2.001 176.588 174.600 -0.022 0.000 1.039 203 S CA 2.131 60.315 58.200 -0.028 0.000 1.033 203 S CB -0.394 62.836 63.200 0.051 0.000 0.887 203 S HN 0.376 nan 8.310 nan 0.000 0.447 204 T N 1.354 115.910 114.554 0.002 0.000 2.867 204 T HA 0.065 4.431 4.350 0.025 0.000 0.268 204 T C 1.854 176.545 174.700 -0.014 0.000 1.057 204 T CA 0.764 62.865 62.100 0.001 0.000 1.136 204 T CB -0.120 68.750 68.868 0.004 0.000 0.874 204 T HN 0.318 nan 8.240 nan 0.000 0.466 205 R N 0.329 120.804 120.500 -0.042 0.000 2.300 205 R HA 0.226 4.582 4.340 0.025 0.000 0.199 205 R C 2.467 178.702 176.300 -0.109 0.000 0.920 205 R CA -0.028 56.041 56.100 -0.051 0.000 1.046 205 R CB 0.017 30.290 30.300 -0.046 0.000 0.984 205 R HN 0.283 nan 8.270 nan 0.000 0.493 206 R N 0.200 120.577 120.500 -0.205 0.000 2.096 206 R HA -0.095 4.261 4.340 0.025 0.000 0.240 206 R C -0.304 175.639 176.300 -0.596 0.000 1.139 206 R CA 1.445 57.253 56.100 -0.486 0.000 0.952 206 R CB 0.122 29.999 30.300 -0.706 0.000 0.854 206 R HN -0.053 nan 8.270 nan 0.000 0.436 207 F N -0.616 119.343 119.950 0.015 0.000 2.569 207 F HA 0.422 4.964 4.527 0.024 0.000 0.312 207 F C -0.632 175.178 175.800 0.017 0.000 1.109 207 F CA -1.438 56.571 58.000 0.015 0.000 0.919 207 F CB 2.171 41.181 39.000 0.017 0.000 1.211 207 F HN -0.333 nan 8.300 nan 0.000 0.446 208 V N 2.087 122.128 119.914 0.213 0.000 2.713 208 V HA 0.722 4.857 4.120 0.025 0.000 0.307 208 V C 0.262 176.418 176.094 0.103 0.000 1.052 208 V CA -0.980 61.394 62.300 0.122 0.000 0.967 208 V CB 1.713 33.586 31.823 0.082 0.000 1.019 208 V HN 0.912 nan 8.190 nan 0.000 0.459 209 A N 4.223 127.088 122.820 0.076 0.000 2.406 209 A HA 0.406 4.742 4.320 0.025 0.000 0.243 209 A C -1.323 176.284 177.584 0.037 0.000 1.082 209 A CA -0.777 51.293 52.037 0.054 0.000 0.786 209 A CB -0.398 18.634 19.000 0.053 0.000 1.029 209 A HN 0.746 nan 8.150 nan 0.000 0.495 210 P HA -0.173 nan 4.420 nan 0.000 0.217 210 P C 1.155 178.464 177.300 0.014 0.000 1.151 210 P CA 0.907 64.013 63.100 0.011 0.000 0.849 210 P CB 0.039 31.738 31.700 -0.001 0.000 0.787 211 L N -2.077 119.156 121.223 0.017 0.000 2.456 211 L HA 0.089 4.444 4.340 0.025 0.000 0.224 211 L C 1.692 178.574 176.870 0.019 0.000 1.148 211 L CA 1.746 56.596 54.840 0.016 0.000 0.825 211 L CB -1.655 40.414 42.059 0.017 0.000 0.937 211 L HN 0.185 nan 8.230 nan 0.000 0.450 212 G N 0.003 108.818 108.800 0.025 0.000 2.136 212 G HA2 -0.299 3.676 3.960 0.025 0.000 0.242 212 G HA3 -0.299 3.676 3.960 0.025 0.000 0.242 212 G C 0.418 175.334 174.900 0.027 0.000 0.989 212 G CA 0.473 45.589 45.100 0.027 0.000 0.682 212 G HN 0.581 nan 8.290 nan 0.000 0.522 213 R N -1.651 118.866 120.500 0.029 0.000 2.728 213 R HA 0.665 5.020 4.340 0.025 0.000 0.274 213 R C 0.306 176.624 176.300 0.031 0.000 1.030 213 R CA -0.540 55.576 56.100 0.026 0.000 0.876 213 R CB 0.164 30.477 30.300 0.020 0.000 1.259 213 R HN 0.893 nan 8.270 nan 0.000 0.468 214 G N 0.169 108.986 108.800 0.028 0.000 2.562 214 G HA2 0.332 4.308 3.960 0.025 0.000 0.275 214 G HA3 0.332 4.308 3.960 0.025 0.000 0.275 214 G C -0.635 174.282 174.900 0.027 0.000 1.196 214 G CA -0.617 44.501 45.100 0.031 0.000 0.908 214 G HN 0.472 nan 8.290 nan 0.000 0.524 215 S N -0.658 115.060 115.700 0.030 0.000 2.592 215 S HA 0.263 4.748 4.470 0.025 0.000 0.271 215 S C 0.082 174.695 174.600 0.021 0.000 1.326 215 S CA -0.491 57.724 58.200 0.026 0.000 1.024 215 S CB 0.559 63.777 63.200 0.029 0.000 0.921 215 S HN 0.463 nan 8.310 nan 0.000 0.527 216 E N 3.021 123.232 120.200 0.017 0.000 2.313 216 E HA 0.247 4.613 4.350 0.025 0.000 0.272 216 E C -1.606 175.003 176.600 0.015 0.000 1.038 216 E CA -2.266 54.143 56.400 0.015 0.000 0.863 216 E CB 0.771 30.479 29.700 0.013 0.000 1.060 216 E HN 0.388 nan 8.360 nan 0.000 0.402 217 P HA -0.174 nan 4.420 nan 0.000 0.216 217 P C 1.243 178.551 177.300 0.014 0.000 1.150 217 P CA 1.376 64.484 63.100 0.014 0.000 0.843 217 P CB 0.279 31.986 31.700 0.012 0.000 0.787 218 R N 0.896 121.405 120.500 0.014 0.000 2.120 218 R HA -0.144 4.212 4.340 0.025 0.000 0.234 218 R C 1.964 178.274 176.300 0.017 0.000 1.123 218 R CA 1.599 57.708 56.100 0.015 0.000 0.975 218 R CB -0.978 29.331 30.300 0.015 0.000 0.866 218 R HN 0.214 nan 8.270 nan 0.000 0.446 219 E N -0.641 119.568 120.200 0.015 0.000 2.106 219 E HA -0.123 4.243 4.350 0.025 0.000 0.192 219 E C 1.863 178.473 176.600 0.018 0.000 0.984 219 E CA 1.434 57.843 56.400 0.015 0.000 0.806 219 E CB 0.052 29.761 29.700 0.014 0.000 0.750 219 E HN 0.158 nan 8.360 nan 0.000 0.458 220 V N 1.444 121.369 119.914 0.018 0.000 2.358 220 V HA -0.227 3.908 4.120 0.025 0.000 0.246 220 V C 2.361 178.465 176.094 0.017 0.000 1.047 220 V CA 1.693 64.002 62.300 0.016 0.000 1.035 220 V CB -0.674 31.156 31.823 0.011 0.000 0.658 220 V HN 0.294 nan 8.190 nan 0.000 0.452 221 A N -0.401 122.428 122.820 0.016 0.000 1.940 221 A HA -0.230 4.105 4.320 0.025 0.000 0.219 221 A C 2.214 179.817 177.584 0.032 0.000 1.176 221 A CA 1.764 53.812 52.037 0.018 0.000 0.631 221 A CB -0.400 18.611 19.000 0.018 0.000 0.814 221 A HN 0.540 nan 8.150 nan 0.000 0.446 222 E N -0.218 120.004 120.200 0.037 0.000 2.072 222 E HA -0.130 4.235 4.350 0.025 0.000 0.191 222 E C 2.389 179.039 176.600 0.083 0.000 0.985 222 E CA 1.158 57.590 56.400 0.052 0.000 0.801 222 E CB -0.493 29.227 29.700 0.033 0.000 0.750 222 E HN 0.594 nan 8.360 nan 0.000 0.452 223 A N 1.329 124.190 122.820 0.068 0.000 1.902 223 A HA -0.154 4.181 4.320 0.025 0.000 0.217 223 A C 2.301 179.962 177.584 0.129 0.000 1.181 223 A CA 1.098 53.200 52.037 0.108 0.000 0.623 223 A CB -0.645 18.393 19.000 0.064 0.000 0.818 223 A HN 0.154 nan 8.150 nan 0.000 0.443 224 I N -0.243 120.362 120.570 0.059 0.000 2.179 224 I HA -0.278 3.907 4.170 0.025 0.000 0.242 224 I C 2.969 179.095 176.117 0.015 0.000 1.088 224 I CA 1.084 62.394 61.300 0.017 0.000 1.357 224 I CB -0.379 37.613 38.000 -0.014 0.000 1.051 224 I HN 0.351 nan 8.210 nan 0.000 0.409 225 A N 0.719 123.564 122.820 0.042 0.000 1.933 225 A HA -0.262 4.073 4.320 0.025 0.000 0.218 225 A C 2.282 179.903 177.584 0.062 0.000 1.175 225 A CA 1.497 53.554 52.037 0.033 0.000 0.628 225 A CB -1.041 17.996 19.000 0.061 0.000 0.814 225 A HN 0.504 nan 8.150 nan 0.000 0.444 226 F N 0.607 120.548 119.950 -0.014 0.000 2.095 226 F HA -0.174 4.371 4.527 0.029 0.000 0.298 226 F C 1.832 177.623 175.800 -0.015 0.000 1.104 226 F CA 1.926 59.922 58.000 -0.007 0.000 1.232 226 F CB -0.188 38.811 39.000 -0.001 0.000 0.987 226 F HN 0.139 nan 8.300 nan 0.000 0.475 227 L N -0.225 120.867 121.223 -0.217 0.000 2.201 227 L HA -0.197 4.159 4.340 0.025 0.000 0.212 227 L C 2.187 178.893 176.870 -0.273 0.000 1.105 227 L CA 0.184 54.826 54.840 -0.331 0.000 0.775 227 L CB -0.599 41.389 42.059 -0.118 0.000 0.913 227 L HN 0.255 nan 8.230 nan 0.000 0.440 228 L N -0.369 120.739 121.223 -0.193 0.000 2.217 228 L HA 0.076 4.431 4.340 0.025 0.000 0.211 228 L C 1.530 178.293 176.870 -0.177 0.000 1.107 228 L CA 0.874 55.611 54.840 -0.171 0.000 0.783 228 L CB -1.312 40.657 42.059 -0.150 0.000 0.919 228 L HN 0.108 nan 8.230 nan 0.000 0.442 229 G N -1.257 107.426 108.800 -0.195 0.000 2.547 229 G HA2 0.365 4.340 3.960 0.025 0.000 0.291 229 G HA3 0.365 4.340 3.960 0.025 0.000 0.291 229 G C -1.784 173.025 174.900 -0.153 0.000 1.211 229 G CA -0.515 44.502 45.100 -0.139 0.000 0.950 229 G HN 0.077 nan 8.290 nan 0.000 0.504 230 P HA -0.019 nan 4.420 nan 0.000 0.233 230 P C 0.880 178.153 177.300 -0.045 0.000 1.167 230 P CA 0.752 63.822 63.100 -0.051 0.000 0.770 230 P CB 0.431 32.126 31.700 -0.009 0.000 0.837 231 Q N -0.208 119.563 119.800 -0.048 0.000 2.482 231 Q HA 0.176 4.531 4.340 0.025 0.000 0.209 231 Q C 1.548 177.492 176.000 -0.095 0.000 0.961 231 Q CA 0.641 56.461 55.803 0.028 0.000 0.945 231 Q CB -0.504 28.352 28.738 0.197 0.000 1.012 231 Q HN 0.192 nan 8.270 nan 0.000 0.515 232 A N -0.279 122.331 122.820 -0.350 0.000 2.630 232 A HA 0.200 4.535 4.320 0.025 0.000 0.290 232 A C 1.388 178.882 177.584 -0.150 0.000 1.267 232 A CA 0.079 51.864 52.037 -0.421 0.000 0.950 232 A CB -0.138 18.355 19.000 -0.844 0.000 1.144 232 A HN 0.255 nan 8.150 nan 0.000 0.527 233 S N -1.244 114.431 115.700 -0.042 0.000 2.442 233 S HA -0.080 4.405 4.470 0.025 0.000 0.236 233 S C 1.021 175.697 174.600 0.128 0.000 1.007 233 S CA 1.158 59.370 58.200 0.020 0.000 0.965 233 S CB -0.506 62.717 63.200 0.038 0.000 0.773 233 S HN 0.551 nan 8.310 nan 0.000 0.504 234 F N 1.116 121.050 119.950 -0.027 0.000 2.654 234 F HA 0.522 5.067 4.527 0.030 0.000 0.303 234 F C -0.130 175.688 175.800 0.030 0.000 1.099 234 F CA -0.867 57.136 58.000 0.005 0.000 1.270 234 F CB 0.493 39.504 39.000 0.018 0.000 1.024 234 F HN 0.033 nan 8.300 nan 0.000 0.548 235 I N 1.122 121.687 120.570 -0.008 0.000 2.304 235 I HA 0.224 4.409 4.170 0.025 0.000 0.291 235 I C -0.847 175.257 176.117 -0.021 0.000 1.018 235 I CA -0.334 60.946 61.300 -0.034 0.000 1.260 235 I CB 0.716 38.710 38.000 -0.010 0.000 1.390 235 I HN 0.041 nan 8.210 nan 0.000 0.475 236 H N 4.373 123.333 119.070 -0.183 0.000 3.029 236 H HA 0.445 5.011 4.556 0.016 0.000 0.358 236 H C 0.420 175.668 175.328 -0.133 0.000 1.129 236 H CA -0.249 55.701 56.048 -0.164 0.000 1.230 236 H CB 1.876 31.527 29.762 -0.185 0.000 1.827 236 H HN 0.659 nan 8.280 nan 0.000 0.530 237 G N 2.690 111.194 108.800 -0.493 0.000 2.175 237 G HA2 -0.280 3.695 3.960 0.025 0.000 0.265 237 G HA3 -0.280 3.695 3.960 0.025 0.000 0.265 237 G C 0.009 174.788 174.900 -0.201 0.000 0.979 237 G CA 0.665 45.527 45.100 -0.397 0.000 0.663 237 G HN 0.702 nan 8.290 nan 0.000 0.533 238 S N -1.065 114.552 115.700 -0.137 0.000 2.601 238 S HA 0.572 5.057 4.470 0.025 0.000 0.271 238 S C 0.387 174.945 174.600 -0.071 0.000 1.305 238 S CA -0.330 57.831 58.200 -0.065 0.000 1.022 238 S CB 2.139 65.329 63.200 -0.016 0.000 0.940 238 S HN 0.627 nan 8.310 nan 0.000 0.525 239 V N 3.600 123.495 119.914 -0.030 0.000 2.334 239 V HA 0.352 4.487 4.120 0.025 0.000 0.281 239 V C -0.312 175.779 176.094 -0.005 0.000 1.016 239 V CA -0.494 61.761 62.300 -0.075 0.000 0.832 239 V CB 1.066 32.838 31.823 -0.086 0.000 0.999 239 V HN 0.697 nan 8.190 nan 0.000 0.439 240 L N 5.866 127.058 121.223 -0.052 0.000 2.264 240 L HA 0.549 4.904 4.340 0.025 0.000 0.287 240 L C -0.703 176.162 176.870 -0.008 0.000 1.039 240 L CA -0.353 54.513 54.840 0.043 0.000 0.829 240 L CB 0.674 42.765 42.059 0.053 0.000 1.211 240 L HN 0.474 nan 8.230 nan 0.000 0.427 241 F N 4.172 124.131 119.950 0.015 0.000 2.443 241 F HA 0.176 4.724 4.527 0.034 0.000 0.353 241 F C 0.559 176.367 175.800 0.013 0.000 1.101 241 F CA -0.098 57.911 58.000 0.015 0.000 1.226 241 F CB 1.227 40.239 39.000 0.020 0.000 1.140 241 F HN 0.097 nan 8.300 nan 0.000 0.557 242 V N 3.273 123.274 119.914 0.145 0.000 2.384 242 V HA 0.171 4.306 4.120 0.025 0.000 0.257 242 V C -0.635 175.518 176.094 0.099 0.000 0.969 242 V CA -0.508 61.847 62.300 0.092 0.000 0.910 242 V CB 0.532 32.380 31.823 0.043 0.000 1.150 242 V HN 0.828 nan 8.190 nan 0.000 0.481 243 D N 0.929 121.405 120.400 0.127 0.000 2.594 243 D HA 0.185 4.840 4.640 0.025 0.000 0.256 243 D C 1.298 177.647 176.300 0.082 0.000 1.393 243 D CA 0.314 54.387 54.000 0.122 0.000 0.797 243 D CB 0.545 41.464 40.800 0.199 0.000 1.110 243 D HN 0.568 nan 8.370 nan 0.000 0.495 244 G N 0.275 109.111 108.800 0.060 0.000 2.203 244 G HA2 -0.062 3.913 3.960 0.025 0.000 0.263 244 G HA3 -0.062 3.913 3.960 0.025 0.000 0.263 244 G C 1.235 176.152 174.900 0.029 0.000 1.012 244 G CA 0.768 45.891 45.100 0.039 0.000 0.749 244 G HN 1.504 nan 8.290 nan 0.000 0.512 245 G N -2.089 106.728 108.800 0.027 0.000 2.176 245 G HA2 -0.138 3.838 3.960 0.025 0.000 0.232 245 G HA3 -0.138 3.838 3.960 0.025 0.000 0.232 245 G C 1.042 175.937 174.900 -0.007 0.000 0.986 245 G CA 1.256 46.357 45.100 0.001 0.000 0.643 245 G HN 1.289 nan 8.290 nan 0.000 0.522 246 M N 1.237 120.849 119.600 0.020 0.000 2.086 246 M HA 0.106 4.601 4.480 0.025 0.000 0.261 246 M C 1.807 178.095 176.300 -0.021 0.000 1.067 246 M CA 2.931 58.241 55.300 0.018 0.000 1.116 246 M CB -0.593 32.047 32.600 0.066 0.000 1.348 246 M HN 0.255 nan 8.290 nan 0.000 0.407 247 D N -0.590 119.777 120.400 -0.055 0.000 2.144 247 D HA -0.052 4.603 4.640 0.025 0.000 0.200 247 D C 1.828 178.015 176.300 -0.188 0.000 0.978 247 D CA 1.539 55.428 54.000 -0.184 0.000 0.833 247 D CB -0.092 40.368 40.800 -0.567 0.000 0.961 247 D HN 0.426 nan 8.370 nan 0.000 0.470 248 A N 0.009 122.735 122.820 -0.157 0.000 1.933 248 A HA -0.094 4.241 4.320 0.025 0.000 0.218 248 A C 2.113 179.655 177.584 -0.072 0.000 1.175 248 A CA 1.259 53.233 52.037 -0.105 0.000 0.628 248 A CB -0.808 18.144 19.000 -0.081 0.000 0.814 248 A HN 0.401 nan 8.150 nan 0.000 0.444 249 L N -0.968 120.215 121.223 -0.067 0.000 2.056 249 L HA -0.013 4.343 4.340 0.025 0.000 0.207 249 L C 2.328 179.152 176.870 -0.077 0.000 1.078 249 L CA 2.052 56.853 54.840 -0.066 0.000 0.749 249 L CB -0.366 41.654 42.059 -0.066 0.000 0.901 249 L HN 0.418 nan 8.230 nan 0.000 0.433 250 M N -1.266 118.288 119.600 -0.077 0.000 2.501 250 M HA 0.101 4.596 4.480 0.025 0.000 0.261 250 M C 0.197 176.462 176.300 -0.059 0.000 1.129 250 M CA 0.659 55.914 55.300 -0.074 0.000 1.126 250 M CB 0.356 32.922 32.600 -0.058 0.000 1.359 250 M HN 0.045 nan 8.290 nan 0.000 0.471 251 R N -0.261 120.201 120.500 -0.064 0.000 2.638 251 R HA 0.387 4.742 4.340 0.025 0.000 0.261 251 R C 0.595 176.872 176.300 -0.038 0.000 1.515 251 R CA -0.180 55.888 56.100 -0.054 0.000 1.623 251 R CB 0.469 30.732 30.300 -0.063 0.000 1.347 251 R HN 0.083 nan 8.270 nan 0.000 0.705 252 A N 1.217 124.025 122.820 -0.021 0.000 1.972 252 A HA -0.145 4.190 4.320 0.025 0.000 0.219 252 A C 1.510 179.148 177.584 0.090 0.000 1.169 252 A CA 1.246 53.291 52.037 0.014 0.000 0.635 252 A CB 0.045 19.047 19.000 0.004 0.000 0.810 252 A HN 0.321 nan 8.150 nan 0.000 0.446 253 K N -0.370 120.058 120.400 0.046 0.000 2.372 253 K HA 0.106 4.441 4.320 0.025 0.000 0.200 253 K C -0.586 175.900 176.600 -0.189 0.000 1.022 253 K CA 0.053 56.358 56.287 0.030 0.000 1.125 253 K CB 0.495 32.980 32.500 -0.026 0.000 0.855 253 K HN 0.254 nan 8.250 nan 0.000 0.524 254 T N 2.327 116.827 114.554 -0.091 0.000 2.743 254 T HA 0.471 4.837 4.350 0.025 0.000 0.292 254 T C -0.511 174.165 174.700 -0.039 0.000 0.972 254 T CA -0.421 61.572 62.100 -0.178 0.000 0.967 254 T CB 0.082 68.901 68.868 -0.082 0.000 0.926 254 T HN 0.146 nan 8.240 nan 0.000 0.459 255 F N 0.000 119.937 119.950 -0.021 0.000 2.286 255 F HA 0.000 4.541 4.527 0.024 0.000 0.279 255 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 255 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 255 F HN 0.000 nan 8.300 nan 0.000 0.574