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 1woi_1_D DATA FIRST_RESID 3 DATA SEQUENCE GPAHLPYGGI PTFARAPLVQ PDGDWQADVA ALGVPFDIAL GFRPGARFAP DATA SEQUENCE RALREASLRS VPPFTGLDGK TRLQGVTFAD AGDVILPSLE PQLAHDRITE DATA SEQUENCE AARQVRGRCR VPVFLGGDHS VSYPLLRAFA DVPDLHVVQL DAHLDFTDTR DATA SEQUENCE NDTKWSNSSP FRRACEALPN LVHITTVGLR GLRFDPEAVA AARARGHTII DATA SEQUENCE PMDDVTADLA GVLAQLPRGQ NVYFSVDVDG FDPAVIPGTS SPEPDGLTYA DATA SEQUENCE QGMKILAAAA ANNTVVGLDL VELAPNLDPT GRSELLMARL VMETLCEVFD DATA SEQUENCE HVL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 3 G C 0.000 174.852 174.900 -0.079 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 4 P HA 0.557 nan 4.420 nan 0.000 0.266 4 P C -0.333 176.877 177.300 -0.150 0.000 1.195 4 P CA 0.172 63.207 63.100 -0.109 0.000 0.768 4 P CB 1.270 32.905 31.700 -0.109 0.000 0.838 5 A N 2.474 125.207 122.820 -0.146 0.000 2.355 5 A HA 0.458 4.780 4.320 0.003 0.000 0.324 5 A C 0.071 177.554 177.584 -0.169 0.000 1.117 5 A CA -0.759 51.181 52.037 -0.162 0.000 0.785 5 A CB 0.700 19.634 19.000 -0.110 0.000 1.254 5 A HN 0.709 nan 8.150 nan 0.000 0.453 6 H N 0.958 119.952 119.070 -0.127 0.000 2.836 6 H HA 0.139 4.697 4.556 0.003 0.000 0.368 6 H C 0.180 175.370 175.328 -0.229 0.000 1.164 6 H CA 0.449 56.394 56.048 -0.172 0.000 1.425 6 H CB 0.515 30.180 29.762 -0.161 0.000 1.414 6 H HN 0.359 nan 8.280 nan 0.000 0.614 7 L N 2.843 123.938 121.223 -0.213 0.000 2.469 7 L HA 0.126 4.468 4.340 0.003 0.000 0.253 7 L C -0.998 175.630 176.870 -0.404 0.000 1.143 7 L CA -1.747 52.858 54.840 -0.392 0.000 0.804 7 L CB 0.030 41.619 42.059 -0.783 0.000 1.214 7 L HN 0.401 nan 8.230 nan 0.000 0.476 8 P HA -0.171 nan 4.420 nan 0.000 0.217 8 P C 0.906 178.130 177.300 -0.126 0.000 1.148 8 P CA 1.544 64.555 63.100 -0.148 0.000 0.828 8 P CB -0.019 31.661 31.700 -0.033 0.000 0.783 9 Y N -2.480 117.799 120.300 -0.035 0.000 2.471 9 Y HA 0.502 5.054 4.550 0.003 0.000 0.286 9 Y C 0.906 176.763 175.900 -0.072 0.000 1.188 9 Y CA -0.792 57.280 58.100 -0.046 0.000 1.286 9 Y CB -0.732 37.710 38.460 -0.031 0.000 1.072 9 Y HN -0.259 nan 8.280 nan 0.000 0.517 10 G N -0.212 108.399 108.800 -0.314 0.000 2.420 10 G HA2 0.560 4.522 3.960 0.003 0.000 0.331 10 G HA3 0.560 4.522 3.960 0.003 0.000 0.331 10 G C -0.086 174.425 174.900 -0.648 0.000 1.168 10 G CA -0.343 44.558 45.100 -0.331 0.000 0.936 10 G HN 0.811 nan 8.290 nan 0.000 0.479 11 G N -0.199 108.131 108.800 -0.783 0.000 2.795 11 G HA2 -0.012 3.950 3.960 0.003 0.000 0.664 11 G HA3 -0.012 3.950 3.960 0.003 0.000 0.664 11 G C -0.305 174.420 174.900 -0.293 0.000 1.381 11 G CA -0.594 44.071 45.100 -0.724 0.000 0.853 11 G HN 0.833 nan 8.290 nan 0.000 0.545 12 I N 2.206 122.667 120.570 -0.181 0.000 2.471 12 I HA 0.240 4.412 4.170 0.003 0.000 0.286 12 I C -1.272 174.797 176.117 -0.081 0.000 1.079 12 I CA -2.084 59.160 61.300 -0.094 0.000 1.398 12 I CB 0.582 38.550 38.000 -0.053 0.000 1.403 12 I HN 0.350 nan 8.210 nan 0.000 0.530 13 P HA 0.126 nan 4.420 nan 0.000 0.273 13 P C -0.392 176.908 177.300 0.000 0.000 1.319 13 P CA -0.064 63.017 63.100 -0.032 0.000 0.885 13 P CB -0.036 31.658 31.700 -0.011 0.000 1.015 14 T N 0.308 114.858 114.554 -0.007 0.000 2.912 14 T HA 0.426 4.778 4.350 0.003 0.000 0.288 14 T C -0.238 174.496 174.700 0.057 0.000 1.030 14 T CA -0.944 61.175 62.100 0.033 0.000 1.020 14 T CB 0.988 69.859 68.868 0.004 0.000 1.056 14 T HN 0.059 nan 8.240 nan 0.000 0.480 15 F N 2.708 122.648 119.950 -0.017 0.000 2.602 15 F HA 0.356 4.885 4.527 0.003 0.000 0.385 15 F C 1.410 177.178 175.800 -0.053 0.000 1.063 15 F CA 0.478 58.473 58.000 -0.008 0.000 1.233 15 F CB -0.531 38.490 39.000 0.035 0.000 1.067 15 F HN 1.197 nan 8.300 nan 0.000 0.564 16 A N 4.564 126.950 122.820 -0.724 0.000 2.847 16 A HA -0.334 3.988 4.320 0.003 0.000 0.263 16 A C 1.568 178.931 177.584 -0.368 0.000 1.391 16 A CA 1.309 52.964 52.037 -0.637 0.000 0.866 16 A CB -2.251 16.239 19.000 -0.849 0.000 1.057 16 A HN 1.104 nan 8.150 nan 0.000 0.673 17 R N -3.652 116.710 120.500 -0.230 0.000 3.641 17 R HA -0.192 4.150 4.340 0.003 0.000 0.286 17 R C 0.362 176.597 176.300 -0.108 0.000 1.153 17 R CA 1.194 57.209 56.100 -0.141 0.000 0.775 17 R CB -2.140 28.075 30.300 -0.143 0.000 1.215 17 R HN 2.201 nan 8.270 nan 0.000 0.474 18 A N 1.164 123.937 122.820 -0.079 0.000 2.332 18 A HA 0.554 4.876 4.320 0.003 0.000 0.258 18 A C -1.937 175.636 177.584 -0.019 0.000 1.087 18 A CA -1.002 51.023 52.037 -0.020 0.000 0.802 18 A CB 0.208 19.255 19.000 0.079 0.000 1.042 18 A HN 0.267 nan 8.150 nan 0.000 0.489 19 P HA 0.157 nan 4.420 nan 0.000 0.269 19 P C -0.690 176.561 177.300 -0.081 0.000 1.209 19 P CA -0.177 62.899 63.100 -0.039 0.000 0.776 19 P CB 0.529 32.213 31.700 -0.026 0.000 0.876 20 L N 4.923 126.100 121.223 -0.076 0.000 2.331 20 L HA 0.375 4.717 4.340 0.003 0.000 0.278 20 L C -0.153 176.623 176.870 -0.156 0.000 1.106 20 L CA -0.201 54.578 54.840 -0.102 0.000 0.824 20 L CB 0.652 42.678 42.059 -0.056 0.000 1.142 20 L HN 0.341 nan 8.230 nan 0.000 0.443 21 V N 2.113 121.873 119.914 -0.258 0.000 3.167 21 V HA 0.659 4.781 4.120 0.003 0.000 0.310 21 V C -0.907 175.055 176.094 -0.219 0.000 1.207 21 V CA -0.953 61.145 62.300 -0.336 0.000 1.059 21 V CB 1.991 33.281 31.823 -0.888 0.000 1.079 21 V HN 0.731 nan 8.190 nan 0.000 0.446 22 Q N 0.981 120.743 119.800 -0.063 0.000 2.245 22 Q HA 0.465 4.807 4.340 0.003 0.000 0.256 22 Q C -2.118 174.048 176.000 0.277 0.000 0.942 22 Q CA -2.070 53.784 55.803 0.085 0.000 0.896 22 Q CB 1.916 30.725 28.738 0.119 0.000 1.272 22 Q HN 0.549 nan 8.270 nan 0.000 0.442 23 P HA -0.180 nan 4.420 nan 0.000 0.216 23 P C 0.347 177.856 177.300 0.349 0.000 1.150 23 P CA 1.536 64.839 63.100 0.338 0.000 0.843 23 P CB 0.285 32.102 31.700 0.195 0.000 0.787 24 D N -1.678 118.861 120.400 0.232 0.000 2.525 24 D HA 0.139 4.780 4.640 0.003 0.000 0.229 24 D C 0.801 177.189 176.300 0.148 0.000 1.202 24 D CA -0.269 53.814 54.000 0.138 0.000 0.828 24 D CB -0.468 40.379 40.800 0.079 0.000 1.008 24 D HN -0.019 nan 8.370 nan 0.000 0.493 25 G N -0.030 108.952 108.800 0.304 0.000 2.557 25 G HA2 0.239 4.201 3.960 0.003 0.000 0.292 25 G HA3 0.239 4.201 3.960 0.003 0.000 0.292 25 G C -0.625 174.397 174.900 0.205 0.000 1.237 25 G CA -0.691 44.591 45.100 0.304 0.000 0.978 25 G HN 0.097 nan 8.290 nan 0.000 0.498 26 D N 0.784 121.297 120.400 0.187 0.000 2.517 26 D HA 0.266 4.908 4.640 0.003 0.000 0.220 26 D C 0.043 176.448 176.300 0.176 0.000 1.158 26 D CA -0.564 53.483 54.000 0.078 0.000 0.992 26 D CB -0.092 40.746 40.800 0.063 0.000 1.058 26 D HN 0.403 nan 8.370 nan 0.000 0.516 27 W N 1.563 122.872 121.300 0.015 0.000 3.042 27 W HA 0.585 5.247 4.660 0.002 0.000 0.342 27 W C -1.639 174.889 176.519 0.015 0.000 1.240 27 W CA -0.982 56.373 57.345 0.017 0.000 1.166 27 W CB 0.699 30.173 29.460 0.023 0.000 1.469 27 W HN 0.048 nan 8.180 nan 0.000 0.579 28 Q N 1.068 121.016 119.800 0.247 0.000 2.295 28 Q HA 0.648 4.990 4.340 0.003 0.000 0.268 28 Q C -1.107 175.058 176.000 0.275 0.000 1.010 28 Q CA -0.443 55.407 55.803 0.079 0.000 0.856 28 Q CB 2.793 31.515 28.738 -0.027 0.000 1.349 28 Q HN 0.693 nan 8.270 nan 0.000 0.412 29 A N 1.155 124.152 122.820 0.294 0.000 2.594 29 A HA 0.518 4.840 4.320 0.003 0.000 0.291 29 A C -0.546 177.106 177.584 0.113 0.000 1.105 29 A CA -0.597 51.565 52.037 0.208 0.000 0.694 29 A CB 1.219 20.370 19.000 0.251 0.000 1.291 29 A HN 0.723 nan 8.150 nan 0.000 0.410 30 D N -0.478 119.921 120.400 -0.001 0.000 2.183 30 D HA 0.064 4.706 4.640 0.003 0.000 0.203 30 D C 0.308 176.616 176.300 0.013 0.000 0.969 30 D CA 1.731 55.740 54.000 0.015 0.000 0.842 30 D CB 0.202 40.916 40.800 -0.143 0.000 0.957 30 D HN 0.220 nan 8.370 nan 0.000 0.484 31 V N 0.217 119.995 119.914 -0.227 0.000 2.709 31 V HA 0.681 4.803 4.120 0.003 0.000 0.308 31 V C -0.611 175.461 176.094 -0.036 0.000 1.062 31 V CA -1.003 61.167 62.300 -0.216 0.000 0.901 31 V CB 2.044 33.430 31.823 -0.727 0.000 1.003 31 V HN 0.091 nan 8.190 nan 0.000 0.425 32 A N 3.230 126.089 122.820 0.064 0.000 2.398 32 A HA 0.949 5.271 4.320 0.003 0.000 0.301 32 A C -0.320 177.265 177.584 0.003 0.000 1.041 32 A CA -0.263 51.826 52.037 0.087 0.000 0.711 32 A CB 1.629 20.797 19.000 0.279 0.000 1.240 32 A HN 1.410 nan 8.150 nan 0.000 0.420 33 A N 1.511 124.330 122.820 -0.002 0.000 2.306 33 A HA 0.760 5.082 4.320 0.003 0.000 0.314 33 A C -0.891 176.665 177.584 -0.047 0.000 1.164 33 A CA -0.388 51.589 52.037 -0.101 0.000 0.822 33 A CB 0.760 19.677 19.000 -0.139 0.000 1.130 33 A HN 1.698 nan 8.150 nan 0.000 0.496 34 L N 2.107 123.319 121.223 -0.018 0.000 2.438 34 L HA 0.724 5.066 4.340 0.003 0.000 0.270 34 L C 0.188 177.148 176.870 0.149 0.000 0.972 34 L CA 0.086 55.001 54.840 0.125 0.000 0.831 34 L CB 1.882 44.127 42.059 0.309 0.000 1.273 34 L HN 0.796 nan 8.230 nan 0.000 0.405 35 G N 3.451 112.315 108.800 0.107 0.000 2.367 35 G HA2 0.573 4.535 3.960 0.003 0.000 0.314 35 G HA3 0.573 4.535 3.960 0.003 0.000 0.314 35 G C -1.232 173.734 174.900 0.110 0.000 1.130 35 G CA -0.453 44.706 45.100 0.098 0.000 0.864 35 G HN 0.502 nan 8.290 nan 0.000 0.486 36 V N 3.615 123.594 119.914 0.108 0.000 2.383 36 V HA 0.249 4.371 4.120 0.003 0.000 0.264 36 V C -2.005 174.162 176.094 0.121 0.000 1.001 36 V CA -1.246 61.114 62.300 0.100 0.000 0.828 36 V CB 1.649 33.514 31.823 0.071 0.000 1.069 36 V HN 0.717 nan 8.190 nan 0.000 0.451 37 P HA 0.098 nan 4.420 nan 0.000 0.231 37 P C -0.601 176.752 177.300 0.087 0.000 1.756 37 P CA 0.193 63.334 63.100 0.069 0.000 0.990 37 P CB -0.319 31.407 31.700 0.043 0.000 1.973 38 F N 3.177 123.106 119.950 -0.036 0.000 2.449 38 F HA 0.334 4.862 4.527 0.002 0.000 0.342 38 F C 0.045 175.825 175.800 -0.034 0.000 1.127 38 F CA -0.630 57.350 58.000 -0.034 0.000 0.975 38 F CB 1.657 40.656 39.000 -0.003 0.000 1.146 38 F HN -0.075 nan 8.300 nan 0.000 0.444 39 D N 4.706 124.877 120.400 -0.381 0.000 2.594 39 D HA 0.018 4.659 4.640 0.003 0.000 0.256 39 D C 0.878 176.985 176.300 -0.321 0.000 1.393 39 D CA 0.085 53.948 54.000 -0.229 0.000 0.797 39 D CB -0.988 39.711 40.800 -0.170 0.000 1.110 39 D HN 0.550 nan 8.370 nan 0.000 0.495 40 I N -3.309 116.872 120.570 -0.648 0.000 3.564 40 I HA 0.401 4.572 4.170 0.003 0.000 0.294 40 I C 1.630 177.655 176.117 -0.153 0.000 1.289 40 I CA 0.238 61.300 61.300 -0.396 0.000 1.325 40 I CB 0.163 37.887 38.000 -0.460 0.000 1.039 40 I HN 0.029 nan 8.210 nan 0.000 0.474 41 A N 1.802 124.615 122.820 -0.010 0.000 2.147 41 A HA 0.321 4.642 4.320 0.003 0.000 0.211 41 A C 1.184 178.843 177.584 0.124 0.000 1.160 41 A CA -0.087 52.061 52.037 0.185 0.000 0.781 41 A CB -0.448 18.806 19.000 0.424 0.000 0.842 41 A HN 0.518 nan 8.150 nan 0.000 0.475 42 L N -3.077 118.197 121.223 0.085 0.000 2.473 42 L HA 0.646 4.988 4.340 0.003 0.000 0.268 42 L C 0.926 177.840 176.870 0.073 0.000 1.215 42 L CA 0.674 55.561 54.840 0.080 0.000 0.823 42 L CB 0.169 42.271 42.059 0.072 0.000 1.099 42 L HN -0.024 nan 8.230 nan 0.000 0.483 43 G N -0.148 108.704 108.800 0.085 0.000 3.337 43 G HA2 0.208 4.170 3.960 0.003 0.000 0.246 43 G HA3 0.208 4.170 3.960 0.003 0.000 0.246 43 G C 0.216 175.226 174.900 0.183 0.000 1.131 43 G CA 0.091 45.245 45.100 0.090 0.000 0.773 43 G HN 0.715 nan 8.290 nan 0.000 0.544 44 F N -0.274 119.672 119.950 -0.006 0.000 2.000 44 F HA 0.483 5.012 4.527 0.003 0.000 0.213 44 F C -0.102 175.702 175.800 0.005 0.000 1.269 44 F CA -1.058 56.942 58.000 0.001 0.000 1.273 44 F CB 0.663 39.665 39.000 0.004 0.000 1.915 44 F HN -0.260 nan 8.300 nan 0.000 0.151 45 R N 2.499 122.816 120.500 -0.304 0.000 2.207 45 R HA 0.325 4.667 4.340 0.003 0.000 0.334 45 R C -2.558 173.653 176.300 -0.148 0.000 1.013 45 R CA -1.776 54.097 56.100 -0.378 0.000 0.858 45 R CB 0.901 30.813 30.300 -0.648 0.000 1.094 45 R HN 0.148 nan 8.270 nan 0.000 0.457 46 P HA 0.143 nan 4.420 nan 0.000 0.275 46 P C 0.368 177.636 177.300 -0.052 0.000 1.266 46 P CA 0.041 63.096 63.100 -0.076 0.000 0.793 46 P CB 1.124 32.774 31.700 -0.083 0.000 1.074 47 G N -1.234 107.513 108.800 -0.087 0.000 3.033 47 G HA2 -0.105 3.857 3.960 0.003 0.000 0.208 47 G HA3 -0.105 3.857 3.960 0.003 0.000 0.208 47 G C 1.116 175.987 174.900 -0.049 0.000 1.006 47 G CA 0.478 45.580 45.100 0.004 0.000 0.808 47 G HN 0.630 nan 8.290 nan 0.000 0.499 48 A N 1.555 124.336 122.820 -0.064 0.000 2.131 48 A HA 0.033 4.355 4.320 0.003 0.000 0.220 48 A C 2.213 179.746 177.584 -0.084 0.000 1.158 48 A CA 2.077 54.100 52.037 -0.025 0.000 0.665 48 A CB -0.564 18.442 19.000 0.010 0.000 0.795 48 A HN 0.733 nan 8.150 nan 0.000 0.460 49 R N -1.515 118.814 120.500 -0.285 0.000 2.237 49 R HA -0.052 4.290 4.340 0.003 0.000 0.219 49 R C 0.595 176.746 176.300 -0.248 0.000 1.080 49 R CA 1.320 57.228 56.100 -0.321 0.000 0.995 49 R CB -0.549 29.446 30.300 -0.508 0.000 0.875 49 R HN 0.449 nan 8.270 nan 0.000 0.462 50 F N 0.906 120.871 119.950 0.025 0.000 2.749 50 F HA 0.398 4.926 4.527 0.001 0.000 0.300 50 F C 2.406 178.228 175.800 0.035 0.000 1.103 50 F CA -0.287 57.728 58.000 0.025 0.000 1.342 50 F CB -0.074 38.935 39.000 0.014 0.000 1.098 50 F HN 0.065 nan 8.300 nan 0.000 0.586 51 A N 1.066 123.991 122.820 0.175 0.000 1.902 51 A HA -0.086 4.236 4.320 0.003 0.000 0.217 51 A C -0.152 177.505 177.584 0.121 0.000 1.181 51 A CA 1.476 53.593 52.037 0.133 0.000 0.623 51 A CB -1.801 17.258 19.000 0.097 0.000 0.818 51 A HN 0.193 nan 8.150 nan 0.000 0.443 52 P HA -0.179 nan 4.420 nan 0.000 0.215 52 P C 1.767 179.137 177.300 0.117 0.000 1.157 52 P CA 1.583 64.742 63.100 0.098 0.000 0.868 52 P CB -0.102 31.651 31.700 0.088 0.000 0.788 53 R N -0.262 120.314 120.500 0.126 0.000 2.081 53 R HA -0.098 4.244 4.340 0.003 0.000 0.235 53 R C 2.118 178.481 176.300 0.105 0.000 1.131 53 R CA 1.683 57.852 56.100 0.114 0.000 0.960 53 R CB -0.893 29.479 30.300 0.120 0.000 0.856 53 R HN 0.055 nan 8.270 nan 0.000 0.436 54 A N 0.792 123.680 122.820 0.114 0.000 1.902 54 A HA -0.118 4.204 4.320 0.003 0.000 0.217 54 A C 2.154 179.800 177.584 0.103 0.000 1.181 54 A CA 1.168 53.260 52.037 0.093 0.000 0.623 54 A CB -0.489 18.569 19.000 0.096 0.000 0.818 54 A HN 0.350 nan 8.150 nan 0.000 0.443 55 L N -1.144 120.160 121.223 0.135 0.000 2.093 55 L HA -0.159 4.182 4.340 0.003 0.000 0.208 55 L C 2.875 179.896 176.870 0.252 0.000 1.085 55 L CA 1.191 56.145 54.840 0.190 0.000 0.755 55 L CB -0.412 41.765 42.059 0.197 0.000 0.904 55 L HN 0.354 nan 8.230 nan 0.000 0.435 56 R N 0.047 120.687 120.500 0.234 0.000 2.073 56 R HA -0.176 4.166 4.340 0.003 0.000 0.234 56 R C 2.178 178.529 176.300 0.084 0.000 1.134 56 R CA 1.585 57.820 56.100 0.224 0.000 0.952 56 R CB -0.315 30.085 30.300 0.167 0.000 0.850 56 R HN 0.440 nan 8.270 nan 0.000 0.433 57 E N 0.441 120.679 120.200 0.064 0.000 2.077 57 E HA -0.170 4.182 4.350 0.003 0.000 0.193 57 E C 1.989 178.594 176.600 0.008 0.000 0.989 57 E CA 1.224 57.638 56.400 0.022 0.000 0.800 57 E CB -0.106 29.610 29.700 0.026 0.000 0.746 57 E HN 0.360 nan 8.360 nan 0.000 0.452 58 A N 1.296 124.134 122.820 0.030 0.000 2.015 58 A HA -0.154 4.168 4.320 0.003 0.000 0.219 58 A C 2.253 179.824 177.584 -0.022 0.000 1.163 58 A CA 1.536 53.583 52.037 0.016 0.000 0.646 58 A CB -0.502 18.522 19.000 0.041 0.000 0.806 58 A HN 0.309 nan 8.150 nan 0.000 0.448 59 S N -0.035 115.633 115.700 -0.053 0.000 2.507 59 S HA 0.012 4.484 4.470 0.003 0.000 0.235 59 S C 1.567 176.045 174.600 -0.203 0.000 0.988 59 S CA 0.943 59.018 58.200 -0.207 0.000 0.944 59 S CB -0.656 62.207 63.200 -0.562 0.000 0.762 59 S HN 0.479 nan 8.310 nan 0.000 0.526 60 L N 0.289 121.431 121.223 -0.134 0.000 2.549 60 L HA 0.118 4.460 4.340 0.003 0.000 0.229 60 L C 2.659 179.472 176.870 -0.094 0.000 1.158 60 L CA 0.510 55.274 54.840 -0.126 0.000 0.842 60 L CB -0.373 41.626 42.059 -0.101 0.000 0.952 60 L HN 0.262 nan 8.230 nan 0.000 0.452 61 R N -0.679 119.780 120.500 -0.068 0.000 2.280 61 R HA 0.138 4.480 4.340 0.003 0.000 0.195 61 R C 0.431 176.728 176.300 -0.005 0.000 0.935 61 R CA 0.243 56.321 56.100 -0.036 0.000 1.033 61 R CB 0.415 30.700 30.300 -0.027 0.000 0.964 61 R HN 0.121 nan 8.270 nan 0.000 0.489 62 S N 0.757 116.453 115.700 -0.007 0.000 2.327 62 S HA 0.220 4.691 4.470 0.003 0.000 0.203 62 S C -0.328 174.345 174.600 0.122 0.000 1.326 62 S CA -0.452 57.841 58.200 0.155 0.000 1.248 62 S CB 1.363 64.604 63.200 0.069 0.000 1.199 62 S HN -0.167 nan 8.310 nan 0.000 0.422 63 V N 4.998 124.853 119.914 -0.098 0.000 2.488 63 V HA 0.297 4.419 4.120 0.003 0.000 0.277 63 V C -1.645 174.028 176.094 -0.703 0.000 1.046 63 V CA -1.660 60.436 62.300 -0.339 0.000 0.986 63 V CB 0.504 32.158 31.823 -0.282 0.000 0.989 63 V HN 0.397 nan 8.190 nan 0.000 0.475 64 P HA 0.340 nan 4.420 nan 0.000 0.274 64 P C -2.515 174.384 177.300 -0.667 0.000 1.246 64 P CA -1.240 61.154 63.100 -1.175 0.000 0.795 64 P CB 0.334 31.623 31.700 -0.685 0.000 1.006 65 P HA 0.361 nan 4.420 nan 0.000 0.279 65 P C -1.118 175.732 177.300 -0.750 0.000 1.282 65 P CA -0.182 62.610 63.100 -0.514 0.000 0.788 65 P CB 0.509 32.100 31.700 -0.183 0.000 1.139 66 F N -1.517 118.424 119.950 -0.015 0.000 2.507 66 F HA 0.302 4.831 4.527 0.003 0.000 0.328 66 F C 0.345 176.145 175.800 0.000 0.000 1.136 66 F CA -0.494 57.498 58.000 -0.013 0.000 0.930 66 F CB 1.741 40.739 39.000 -0.005 0.000 1.166 66 F HN -0.040 nan 8.300 nan 0.000 0.436 67 T N 2.584 117.223 114.554 0.142 0.000 2.770 67 T HA 0.499 4.851 4.350 0.003 0.000 0.297 67 T C 0.616 175.370 174.700 0.089 0.000 0.997 67 T CA -0.675 61.479 62.100 0.090 0.000 0.949 67 T CB 1.050 69.942 68.868 0.041 0.000 0.941 67 T HN 0.824 nan 8.240 nan 0.000 0.457 68 G N 1.370 110.219 108.800 0.082 0.000 2.553 68 G HA2 0.345 4.307 3.960 0.003 0.000 0.278 68 G HA3 0.345 4.307 3.960 0.003 0.000 0.278 68 G C 1.056 175.980 174.900 0.039 0.000 1.349 68 G CA -0.582 44.553 45.100 0.059 0.000 1.037 68 G HN 0.636 nan 8.290 nan 0.000 0.508 69 L N -0.202 121.039 121.223 0.029 0.000 2.201 69 L HA -0.009 4.333 4.340 0.003 0.000 0.212 69 L C 2.263 179.146 176.870 0.021 0.000 1.105 69 L CA 2.458 57.311 54.840 0.021 0.000 0.775 69 L CB -0.567 41.501 42.059 0.016 0.000 0.913 69 L HN 0.680 nan 8.230 nan 0.000 0.440 70 D N -1.752 118.663 120.400 0.025 0.000 2.363 70 D HA 0.111 4.753 4.640 0.003 0.000 0.220 70 D C 1.717 178.031 176.300 0.024 0.000 0.994 70 D CA 0.802 54.817 54.000 0.024 0.000 0.890 70 D CB -0.235 40.581 40.800 0.027 0.000 0.906 70 D HN 0.368 nan 8.370 nan 0.000 0.530 71 G N -0.184 108.632 108.800 0.026 0.000 2.241 71 G HA2 -0.325 3.637 3.960 0.003 0.000 0.244 71 G HA3 -0.325 3.637 3.960 0.003 0.000 0.244 71 G C 0.219 175.136 174.900 0.029 0.000 0.998 71 G CA 0.121 45.236 45.100 0.024 0.000 0.621 71 G HN 0.465 nan 8.290 nan 0.000 0.519 72 K N 1.566 121.987 120.400 0.035 0.000 2.350 72 K HA 0.475 4.797 4.320 0.003 0.000 0.279 72 K C -0.026 176.607 176.600 0.056 0.000 1.027 72 K CA 0.406 56.718 56.287 0.040 0.000 0.969 72 K CB 0.740 33.264 32.500 0.041 0.000 0.954 72 K HN 0.162 nan 8.250 nan 0.000 0.474 73 T N 3.153 117.740 114.554 0.055 0.000 2.859 73 T HA 0.392 4.744 4.350 0.003 0.000 0.281 73 T C -0.085 174.670 174.700 0.092 0.000 1.005 73 T CA -0.817 61.325 62.100 0.070 0.000 1.025 73 T CB 1.068 69.961 68.868 0.041 0.000 0.977 73 T HN 0.414 nan 8.240 nan 0.000 0.458 74 R N 1.197 121.781 120.500 0.140 0.000 2.807 74 R HA 0.604 4.945 4.340 0.003 0.000 0.276 74 R C 0.018 176.430 176.300 0.187 0.000 0.979 74 R CA -0.976 55.227 56.100 0.172 0.000 0.928 74 R CB 1.388 31.814 30.300 0.210 0.000 1.191 74 R HN 0.617 nan 8.270 nan 0.000 0.471 75 L N -0.105 121.219 121.223 0.168 0.000 4.496 75 L HA -0.260 4.082 4.340 0.003 0.000 0.419 75 L C -0.018 176.880 176.870 0.046 0.000 1.139 75 L CA 0.344 55.255 54.840 0.117 0.000 0.975 75 L CB -1.205 40.991 42.059 0.229 0.000 2.099 75 L HN 0.631 nan 8.230 nan 0.000 0.818 76 Q N 1.198 121.023 119.800 0.042 0.000 2.262 76 Q HA 0.398 4.740 4.340 0.003 0.000 0.272 76 Q C 1.275 177.280 176.000 0.009 0.000 1.076 76 Q CA 1.525 57.335 55.803 0.012 0.000 0.905 76 Q CB 0.721 29.470 28.738 0.018 0.000 1.182 76 Q HN 0.380 nan 8.270 nan 0.000 0.390 77 G N 2.494 111.294 108.800 -0.001 0.000 2.195 77 G HA2 -0.231 3.731 3.960 0.003 0.000 0.246 77 G HA3 -0.231 3.731 3.960 0.003 0.000 0.246 77 G C -0.217 174.672 174.900 -0.018 0.000 0.984 77 G CA -0.023 45.077 45.100 0.000 0.000 0.633 77 G HN 0.661 nan 8.290 nan 0.000 0.525 78 V N 3.174 123.057 119.914 -0.052 0.000 2.439 78 V HA 0.491 4.613 4.120 0.003 0.000 0.271 78 V C 1.206 177.261 176.094 -0.066 0.000 1.040 78 V CA 0.443 62.628 62.300 -0.193 0.000 1.002 78 V CB 0.713 32.256 31.823 -0.466 0.000 1.000 78 V HN 0.706 nan 8.190 nan 0.000 0.477 79 T N 2.944 117.440 114.554 -0.097 0.000 2.909 79 T HA 0.673 5.025 4.350 0.003 0.000 0.289 79 T C -0.709 173.955 174.700 -0.059 0.000 1.005 79 T CA -0.334 61.786 62.100 0.034 0.000 1.084 79 T CB 0.781 69.673 68.868 0.041 0.000 0.975 79 T HN 0.187 nan 8.240 nan 0.000 0.509 80 F N 0.497 120.436 119.950 -0.017 0.000 2.579 80 F HA 0.792 5.321 4.527 0.003 0.000 0.324 80 F C 0.343 176.137 175.800 -0.008 0.000 1.058 80 F CA -0.964 57.042 58.000 0.009 0.000 0.944 80 F CB 2.192 41.195 39.000 0.005 0.000 1.245 80 F HN 1.025 nan 8.300 nan 0.000 0.477 81 A N 0.884 123.794 122.820 0.149 0.000 2.572 81 A HA 0.583 4.905 4.320 0.003 0.000 0.295 81 A C -2.083 175.441 177.584 -0.101 0.000 1.072 81 A CA -0.580 51.402 52.037 -0.092 0.000 0.691 81 A CB 1.729 20.496 19.000 -0.388 0.000 1.291 81 A HN 0.604 nan 8.150 nan 0.000 0.404 82 D N 1.769 122.070 120.400 -0.166 0.000 2.462 82 D HA 0.528 5.170 4.640 0.003 0.000 0.245 82 D C 0.532 176.712 176.300 -0.200 0.000 1.122 82 D CA 0.230 54.175 54.000 -0.091 0.000 0.864 82 D CB 1.746 42.551 40.800 0.008 0.000 1.098 82 D HN 0.586 nan 8.370 nan 0.000 0.541 83 A N 2.835 125.542 122.820 -0.188 0.000 2.276 83 A HA 0.519 4.840 4.320 0.003 0.000 0.212 83 A C 1.286 178.851 177.584 -0.032 0.000 1.230 83 A CA 0.724 52.671 52.037 -0.150 0.000 0.844 83 A CB -0.651 18.332 19.000 -0.028 0.000 0.860 83 A HN 0.892 nan 8.150 nan 0.000 0.486 84 G N -0.334 108.454 108.800 -0.019 0.000 2.525 84 G HA2 -0.160 3.802 3.960 0.003 0.000 0.248 84 G HA3 -0.160 3.802 3.960 0.003 0.000 0.248 84 G C -0.859 174.068 174.900 0.046 0.000 1.238 84 G CA 0.104 45.214 45.100 0.017 0.000 0.926 84 G HN 0.435 nan 8.290 nan 0.000 0.574 85 D N -0.692 119.740 120.400 0.053 0.000 2.433 85 D HA 0.555 5.197 4.640 0.003 0.000 0.236 85 D C 0.345 176.684 176.300 0.066 0.000 1.026 85 D CA -0.398 53.643 54.000 0.067 0.000 0.884 85 D CB 1.816 42.656 40.800 0.066 0.000 1.384 85 D HN 0.460 nan 8.370 nan 0.000 0.477 86 V N 1.528 121.484 119.914 0.070 0.000 2.655 86 V HA 0.048 4.170 4.120 0.003 0.000 0.300 86 V C 0.703 176.826 176.094 0.049 0.000 1.044 86 V CA -0.089 62.243 62.300 0.054 0.000 1.095 86 V CB 0.236 32.082 31.823 0.038 0.000 0.952 86 V HN 0.356 nan 8.190 nan 0.000 0.485 87 I N 6.512 127.105 120.570 0.039 0.000 2.347 87 I HA 0.206 4.378 4.170 0.003 0.000 0.294 87 I C -0.007 176.129 176.117 0.033 0.000 1.090 87 I CA 0.256 61.577 61.300 0.035 0.000 1.314 87 I CB 0.066 38.083 38.000 0.028 0.000 1.423 87 I HN 0.400 nan 8.210 nan 0.000 0.503 88 L N 8.564 129.815 121.223 0.046 0.000 2.343 88 L HA 0.569 4.911 4.340 0.003 0.000 0.275 88 L C -1.750 175.146 176.870 0.043 0.000 1.056 88 L CA -1.617 53.258 54.840 0.059 0.000 0.804 88 L CB 0.732 42.862 42.059 0.118 0.000 1.203 88 L HN 0.441 nan 8.230 nan 0.000 0.440 89 P HA 0.292 nan 4.420 nan 0.000 0.284 89 P C -0.991 176.322 177.300 0.021 0.000 1.292 89 P CA -0.579 62.533 63.100 0.019 0.000 0.800 89 P CB 1.256 32.959 31.700 0.005 0.000 1.188 90 S N -0.406 115.296 115.700 0.002 0.000 2.554 90 S HA 0.395 4.867 4.470 0.003 0.000 0.278 90 S C 0.709 175.301 174.600 -0.013 0.000 1.242 90 S CA -0.451 57.740 58.200 -0.014 0.000 1.051 90 S CB -0.322 62.868 63.200 -0.017 0.000 0.986 90 S HN 0.519 nan 8.310 nan 0.000 0.502 91 L N 1.037 122.244 121.223 -0.028 0.000 6.780 91 L HA -0.288 4.054 4.340 0.003 0.000 0.053 91 L C 0.136 177.011 176.870 0.009 0.000 1.778 91 L CA 0.621 55.452 54.840 -0.015 0.000 1.657 91 L CB -0.885 41.166 42.059 -0.013 0.000 2.738 91 L HN 0.646 nan 8.230 nan 0.000 1.065 92 E N -0.723 119.470 120.200 -0.011 0.000 2.183 92 E HA -0.217 4.135 4.350 0.003 0.000 0.196 92 E C -1.642 174.896 176.600 -0.104 0.000 1.364 92 E CA 0.884 57.256 56.400 -0.048 0.000 0.700 92 E CB -1.290 28.384 29.700 -0.042 0.000 1.106 92 E HN 0.556 nan 8.360 nan 0.000 0.347 93 P HA -0.248 nan 4.420 nan 0.000 0.216 93 P C 1.588 178.342 177.300 -0.910 0.000 1.150 93 P CA 1.370 64.247 63.100 -0.371 0.000 0.843 93 P CB 0.221 31.765 31.700 -0.260 0.000 0.787 94 Q N -0.678 118.712 119.800 -0.683 0.000 2.050 94 Q HA -0.168 4.174 4.340 0.003 0.000 0.202 94 Q C 2.268 178.041 176.000 -0.378 0.000 0.980 94 Q CA 1.178 56.614 55.803 -0.612 0.000 0.840 94 Q CB -0.557 27.988 28.738 -0.321 0.000 0.898 94 Q HN 0.087 nan 8.270 nan 0.000 0.424 95 L N 0.383 121.457 121.223 -0.248 0.000 2.046 95 L HA -0.078 4.264 4.340 0.003 0.000 0.208 95 L C 2.116 178.893 176.870 -0.156 0.000 1.077 95 L CA 2.192 56.940 54.840 -0.154 0.000 0.747 95 L CB -0.869 41.133 42.059 -0.095 0.000 0.896 95 L HN 0.207 nan 8.230 nan 0.000 0.432 96 A N -1.140 121.566 122.820 -0.189 0.000 1.902 96 A HA -0.266 4.056 4.320 0.003 0.000 0.217 96 A C 2.158 179.629 177.584 -0.189 0.000 1.181 96 A CA 1.923 53.869 52.037 -0.152 0.000 0.623 96 A CB -1.179 17.762 19.000 -0.098 0.000 0.818 96 A HN 0.737 nan 8.150 nan 0.000 0.443 97 H N -0.629 118.224 119.070 -0.362 0.000 2.352 97 H HA -0.144 4.414 4.556 0.004 0.000 0.299 97 H C 1.621 176.748 175.328 -0.336 0.000 1.097 97 H CA 0.974 56.766 56.048 -0.427 0.000 1.311 97 H CB 0.012 29.464 29.762 -0.516 0.000 1.377 97 H HN 0.442 nan 8.280 nan 0.000 0.504 98 D N 0.178 120.499 120.400 -0.132 0.000 2.117 98 D HA -0.100 4.542 4.640 0.003 0.000 0.198 98 D C 2.281 178.516 176.300 -0.108 0.000 0.982 98 D CA 0.620 54.544 54.000 -0.126 0.000 0.828 98 D CB -0.089 40.649 40.800 -0.103 0.000 0.967 98 D HN 0.218 nan 8.370 nan 0.000 0.464 99 R N 0.409 120.853 120.500 -0.094 0.000 2.091 99 R HA -0.063 4.279 4.340 0.003 0.000 0.238 99 R C 2.521 178.778 176.300 -0.071 0.000 1.136 99 R CA 0.533 56.595 56.100 -0.064 0.000 0.959 99 R CB -0.708 29.565 30.300 -0.046 0.000 0.856 99 R HN 0.337 nan 8.270 nan 0.000 0.437 100 I N 0.241 120.745 120.570 -0.111 0.000 2.202 100 I HA -0.239 3.933 4.170 0.003 0.000 0.242 100 I C 2.162 178.186 176.117 -0.154 0.000 1.091 100 I CA 1.479 62.698 61.300 -0.135 0.000 1.368 100 I CB -0.549 37.327 38.000 -0.206 0.000 1.058 100 I HN 0.132 nan 8.210 nan 0.000 0.410 101 T N -0.113 114.330 114.554 -0.185 0.000 2.746 101 T HA -0.224 4.128 4.350 0.003 0.000 0.267 101 T C 1.784 176.419 174.700 -0.109 0.000 1.039 101 T CA 1.725 63.718 62.100 -0.178 0.000 1.142 101 T CB -0.242 68.505 68.868 -0.202 0.000 0.866 101 T HN 0.290 nan 8.240 nan 0.000 0.444 102 E N 1.836 121.986 120.200 -0.083 0.000 2.051 102 E HA -0.049 4.303 4.350 0.003 0.000 0.192 102 E C 2.229 178.822 176.600 -0.011 0.000 0.991 102 E CA 1.594 57.966 56.400 -0.047 0.000 0.799 102 E CB -0.713 28.964 29.700 -0.037 0.000 0.748 102 E HN 0.419 nan 8.360 nan 0.000 0.449 103 A N 0.756 123.579 122.820 0.005 0.000 1.933 103 A HA 0.003 4.325 4.320 0.003 0.000 0.218 103 A C 2.442 180.093 177.584 0.112 0.000 1.175 103 A CA 2.095 54.170 52.037 0.064 0.000 0.628 103 A CB -0.971 18.071 19.000 0.071 0.000 0.814 103 A HN 0.399 nan 8.150 nan 0.000 0.444 104 A N -0.198 122.663 122.820 0.068 0.000 1.902 104 A HA -0.150 4.172 4.320 0.003 0.000 0.217 104 A C 2.243 179.882 177.584 0.091 0.000 1.181 104 A CA 1.491 53.614 52.037 0.142 0.000 0.623 104 A CB -0.455 18.486 19.000 -0.100 0.000 0.818 104 A HN 0.541 nan 8.150 nan 0.000 0.443 105 R N -0.495 119.996 120.500 -0.016 0.000 2.083 105 R HA -0.177 4.165 4.340 0.003 0.000 0.237 105 R C 2.539 178.823 176.300 -0.028 0.000 1.137 105 R CA 1.882 57.944 56.100 -0.064 0.000 0.951 105 R CB -0.383 29.874 30.300 -0.072 0.000 0.851 105 R HN 0.721 nan 8.270 nan 0.000 0.434 106 Q N -0.081 119.729 119.800 0.016 0.000 2.050 106 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 106 Q C 2.215 178.245 176.000 0.050 0.000 0.980 106 Q CA 1.620 57.438 55.803 0.025 0.000 0.840 106 Q CB -0.143 28.634 28.738 0.066 0.000 0.898 106 Q HN 0.166 nan 8.270 nan 0.000 0.424 107 V N 0.992 121.006 119.914 0.166 0.000 2.427 107 V HA -0.216 3.906 4.120 0.003 0.000 0.248 107 V C 2.311 178.489 176.094 0.140 0.000 1.051 107 V CA 1.491 63.952 62.300 0.269 0.000 1.048 107 V CB -0.557 31.478 31.823 0.352 0.000 0.666 107 V HN 0.303 nan 8.190 nan 0.000 0.456 108 R N 0.358 120.911 120.500 0.088 0.000 2.120 108 R HA -0.112 4.230 4.340 0.003 0.000 0.234 108 R C 2.168 178.434 176.300 -0.057 0.000 1.123 108 R CA 1.475 57.579 56.100 0.008 0.000 0.975 108 R CB -0.634 29.587 30.300 -0.131 0.000 0.866 108 R HN 0.573 nan 8.270 nan 0.000 0.446 109 G N -0.457 108.287 108.800 -0.093 0.000 2.848 109 G HA2 -0.116 3.846 3.960 0.003 0.000 0.208 109 G HA3 -0.116 3.846 3.960 0.003 0.000 0.208 109 G C 1.187 175.960 174.900 -0.212 0.000 1.152 109 G CA -0.146 44.874 45.100 -0.132 0.000 0.789 109 G HN 0.275 nan 8.290 nan 0.000 0.531 110 R N -0.948 119.372 120.500 -0.300 0.000 2.476 110 R HA 0.258 4.600 4.340 0.003 0.000 0.276 110 R C 0.302 176.399 176.300 -0.339 0.000 0.941 110 R CA 0.145 55.901 56.100 -0.572 0.000 1.088 110 R CB 0.388 29.828 30.300 -1.434 0.000 1.216 110 R HN 0.446 nan 8.270 nan 0.000 0.533 111 C N -2.427 116.824 119.300 -0.082 0.000 3.236 111 C HA 0.531 4.993 4.460 0.003 0.000 0.312 111 C C 1.197 176.221 174.990 0.056 0.000 1.374 111 C CA -1.078 57.982 59.018 0.070 0.000 1.455 111 C CB 2.373 30.236 27.740 0.205 0.000 1.834 111 C HN 0.312 nan 8.230 nan 0.000 0.460 112 R N 0.370 120.928 120.500 0.096 0.000 2.075 112 R HA 0.361 4.703 4.340 0.003 0.000 0.220 112 R C -0.224 176.127 176.300 0.086 0.000 1.118 112 R CA 1.192 57.343 56.100 0.086 0.000 0.986 112 R CB -0.003 30.370 30.300 0.122 0.000 0.884 112 R HN 0.697 nan 8.270 nan 0.000 0.439 113 V N 4.148 124.141 119.914 0.131 0.000 2.349 113 V HA 0.402 4.524 4.120 0.003 0.000 0.284 113 V C -2.456 173.674 176.094 0.060 0.000 1.014 113 V CA -1.939 60.425 62.300 0.106 0.000 0.826 113 V CB 1.556 33.465 31.823 0.144 0.000 1.009 113 V HN 0.277 nan 8.190 nan 0.000 0.431 114 P HA 0.374 nan 4.420 nan 0.000 0.288 114 P C -0.928 176.104 177.300 -0.446 0.000 1.267 114 P CA -0.337 62.633 63.100 -0.218 0.000 0.815 114 P CB 2.266 33.825 31.700 -0.235 0.000 0.989 115 V N 4.693 124.320 119.914 -0.478 0.000 2.378 115 V HA 0.335 4.457 4.120 0.003 0.000 0.288 115 V C -0.163 175.639 176.094 -0.486 0.000 1.016 115 V CA -0.385 61.669 62.300 -0.410 0.000 0.840 115 V CB 0.404 32.086 31.823 -0.235 0.000 0.994 115 V HN 0.368 nan 8.190 nan 0.000 0.431 116 F N 5.230 125.182 119.950 0.003 0.000 2.415 116 F HA 0.581 5.110 4.527 0.003 0.000 0.348 116 F C 0.155 175.939 175.800 -0.028 0.000 1.119 116 F CA -0.728 57.283 58.000 0.017 0.000 1.069 116 F CB 1.227 40.288 39.000 0.102 0.000 1.124 116 F HN 0.202 nan 8.300 nan 0.000 0.472 117 L N 3.997 125.295 121.223 0.125 0.000 2.262 117 L HA 0.536 4.878 4.340 0.003 0.000 0.288 117 L C 0.645 177.572 176.870 0.095 0.000 1.035 117 L CA -0.597 54.275 54.840 0.054 0.000 0.820 117 L CB 0.842 42.888 42.059 -0.021 0.000 1.204 117 L HN 0.775 nan 8.230 nan 0.000 0.424 118 G N 1.450 110.304 108.800 0.090 0.000 2.588 118 G HA2 0.617 4.578 3.960 0.003 0.000 0.281 118 G HA3 0.617 4.578 3.960 0.003 0.000 0.281 118 G C 0.099 175.047 174.900 0.080 0.000 1.236 118 G CA 0.065 45.219 45.100 0.090 0.000 0.969 118 G HN 0.927 nan 8.290 nan 0.000 0.504 119 G N -0.454 108.394 108.800 0.080 0.000 2.719 119 G HA2 0.274 4.236 3.960 0.003 0.000 0.686 119 G HA3 0.274 4.236 3.960 0.003 0.000 0.686 119 G C -0.349 174.623 174.900 0.121 0.000 1.201 119 G CA 0.167 45.340 45.100 0.121 0.000 0.768 119 G HN 1.243 nan 8.290 nan 0.000 0.629 120 D N -0.664 119.840 120.400 0.174 0.000 2.398 120 D HA 0.311 4.953 4.640 0.003 0.000 0.247 120 D C 1.202 177.620 176.300 0.196 0.000 1.227 120 D CA -0.078 54.022 54.000 0.167 0.000 0.980 120 D CB 0.395 41.303 40.800 0.180 0.000 1.106 120 D HN 0.630 nan 8.370 nan 0.000 0.493 121 H N -1.504 117.633 119.070 0.112 0.000 2.545 121 H HA -0.089 4.469 4.556 0.003 0.000 0.282 121 H C 1.720 177.056 175.328 0.014 0.000 1.020 121 H CA 0.817 56.913 56.048 0.079 0.000 1.243 121 H CB 0.329 30.150 29.762 0.099 0.000 1.377 121 H HN 0.456 nan 8.280 nan 0.000 0.581 122 S N -0.047 115.775 115.700 0.203 0.000 2.474 122 S HA -0.132 4.340 4.470 0.003 0.000 0.235 122 S C 2.232 176.824 174.600 -0.013 0.000 0.997 122 S CA 0.904 59.167 58.200 0.106 0.000 0.949 122 S CB -0.736 62.596 63.200 0.220 0.000 0.766 122 S HN 0.382 nan 8.310 nan 0.000 0.517 123 V N -0.270 119.644 119.914 -0.000 0.000 2.626 123 V HA -0.036 4.086 4.120 0.003 0.000 0.252 123 V C 2.195 178.215 176.094 -0.123 0.000 1.067 123 V CA 1.792 64.021 62.300 -0.118 0.000 1.081 123 V CB -1.497 30.297 31.823 -0.048 0.000 0.686 123 V HN 0.463 nan 8.190 nan 0.000 0.468 124 S N 0.004 115.688 115.700 -0.027 0.000 2.400 124 S HA -0.178 4.294 4.470 0.003 0.000 0.232 124 S C 1.685 176.184 174.600 -0.169 0.000 1.025 124 S CA 2.007 60.176 58.200 -0.050 0.000 0.993 124 S CB -0.625 62.561 63.200 -0.024 0.000 0.808 124 S HN 0.878 nan 8.310 nan 0.000 0.478 125 Y N 3.975 124.077 120.300 -0.330 0.000 2.089 125 Y HA -0.043 4.509 4.550 0.003 0.000 0.282 125 Y C -1.002 174.722 175.900 -0.293 0.000 1.139 125 Y CA 0.930 58.840 58.100 -0.317 0.000 1.123 125 Y CB -1.630 36.642 38.460 -0.314 0.000 0.980 125 Y HN 0.175 nan 8.280 nan 0.000 0.493 126 P HA -0.157 nan 4.420 nan 0.000 0.220 126 P C 1.838 178.870 177.300 -0.447 0.000 1.148 126 P CA 1.203 63.842 63.100 -0.769 0.000 0.803 126 P CB -0.007 31.308 31.700 -0.643 0.000 0.782 127 L N -0.476 120.524 121.223 -0.371 0.000 2.027 127 L HA -0.066 4.275 4.340 0.003 0.000 0.206 127 L C 2.729 179.511 176.870 -0.146 0.000 1.074 127 L CA 1.558 56.185 54.840 -0.355 0.000 0.745 127 L CB -1.713 40.108 42.059 -0.398 0.000 0.898 127 L HN -0.117 nan 8.230 nan 0.000 0.433 128 L N -1.168 119.918 121.223 -0.228 0.000 2.191 128 L HA -0.199 4.143 4.340 0.003 0.000 0.212 128 L C 2.569 179.460 176.870 0.036 0.000 1.103 128 L CA 0.813 55.536 54.840 -0.195 0.000 0.769 128 L CB -0.394 41.509 42.059 -0.260 0.000 0.908 128 L HN 0.240 nan 8.230 nan 0.000 0.438 129 R N -0.084 120.364 120.500 -0.086 0.000 2.200 129 R HA -0.117 4.224 4.340 0.003 0.000 0.234 129 R C 2.032 178.317 176.300 -0.024 0.000 1.127 129 R CA 1.067 57.122 56.100 -0.075 0.000 0.989 129 R CB -0.328 29.835 30.300 -0.227 0.000 0.869 129 R HN 0.319 nan 8.270 nan 0.000 0.459 130 A N -0.167 122.656 122.820 0.005 0.000 2.238 130 A HA 0.009 4.331 4.320 0.003 0.000 0.208 130 A C 0.602 178.030 177.584 -0.259 0.000 1.177 130 A CA 0.486 52.450 52.037 -0.121 0.000 0.804 130 A CB -0.018 18.872 19.000 -0.185 0.000 0.823 130 A HN 0.177 nan 8.150 nan 0.000 0.482 131 F N -1.343 118.587 119.950 -0.034 0.000 2.791 131 F HA 0.405 4.934 4.527 0.003 0.000 0.308 131 F C 1.834 177.633 175.800 -0.001 0.000 1.138 131 F CA -0.166 57.835 58.000 0.002 0.000 1.294 131 F CB -0.074 38.927 39.000 0.001 0.000 0.975 131 F HN 0.191 nan 8.300 nan 0.000 0.512 132 A N 0.303 123.184 122.820 0.101 0.000 2.019 132 A HA -0.204 4.118 4.320 0.003 0.000 0.219 132 A C 1.970 179.592 177.584 0.063 0.000 1.164 132 A CA 2.054 54.135 52.037 0.073 0.000 0.644 132 A CB -0.517 18.506 19.000 0.037 0.000 0.805 132 A HN 0.422 nan 8.150 nan 0.000 0.449 133 D N -0.653 119.774 120.400 0.045 0.000 2.340 133 D HA 0.059 4.701 4.640 0.003 0.000 0.220 133 D C 0.127 176.463 176.300 0.058 0.000 1.039 133 D CA 0.070 54.091 54.000 0.035 0.000 0.866 133 D CB -0.595 40.208 40.800 0.005 0.000 0.913 133 D HN 0.123 nan 8.370 nan 0.000 0.523 134 V N 3.648 123.623 119.914 0.103 0.000 2.405 134 V HA 0.196 4.318 4.120 0.003 0.000 0.264 134 V C -1.901 174.253 176.094 0.099 0.000 1.048 134 V CA -1.381 60.992 62.300 0.121 0.000 0.966 134 V CB 0.748 32.694 31.823 0.205 0.000 1.015 134 V HN 0.123 nan 8.190 nan 0.000 0.477 135 P HA 0.041 nan 4.420 nan 0.000 0.268 135 P C -0.132 177.220 177.300 0.086 0.000 1.204 135 P CA 0.117 63.257 63.100 0.067 0.000 0.768 135 P CB 0.466 32.193 31.700 0.045 0.000 0.842 136 D N -0.290 120.170 120.400 0.100 0.000 2.704 136 D HA -0.196 4.446 4.640 0.003 0.000 0.232 136 D C 0.305 176.753 176.300 0.247 0.000 1.183 136 D CA 0.698 54.790 54.000 0.154 0.000 0.647 136 D CB -0.827 40.061 40.800 0.146 0.000 1.013 136 D HN 0.309 nan 8.370 nan 0.000 0.415 137 L N 1.656 122.989 121.223 0.182 0.000 2.462 137 L HA 0.077 4.419 4.340 0.003 0.000 0.272 137 L C 0.320 177.326 176.870 0.227 0.000 1.166 137 L CA 0.537 55.487 54.840 0.183 0.000 0.880 137 L CB 0.433 42.560 42.059 0.114 0.000 1.142 137 L HN 0.131 nan 8.230 nan 0.000 0.473 138 H N 3.822 122.900 119.070 0.013 0.000 2.529 138 H HA 0.563 5.121 4.556 0.003 0.000 0.348 138 H C -1.060 174.264 175.328 -0.008 0.000 1.152 138 H CA -1.139 54.919 56.048 0.015 0.000 1.202 138 H CB 2.088 31.864 29.762 0.023 0.000 1.562 138 H HN 0.393 nan 8.280 nan 0.000 0.515 139 V N 3.543 123.489 119.914 0.053 0.000 2.487 139 V HA 0.132 4.253 4.120 0.003 0.000 0.298 139 V C -0.231 175.871 176.094 0.013 0.000 1.028 139 V CA -0.718 61.612 62.300 0.051 0.000 0.860 139 V CB 1.941 33.760 31.823 -0.008 0.000 0.991 139 V HN 0.440 nan 8.190 nan 0.000 0.427 140 V N 5.531 125.512 119.914 0.111 0.000 2.328 140 V HA 0.393 4.515 4.120 0.003 0.000 0.278 140 V C 0.014 176.205 176.094 0.162 0.000 1.021 140 V CA -0.303 62.094 62.300 0.160 0.000 0.838 140 V CB 1.337 33.382 31.823 0.370 0.000 0.999 140 V HN 0.931 nan 8.190 nan 0.000 0.447 141 Q N 5.589 125.393 119.800 0.005 0.000 2.333 141 Q HA 0.569 4.911 4.340 0.003 0.000 0.265 141 Q C -1.540 174.458 176.000 -0.003 0.000 0.989 141 Q CA -0.673 55.130 55.803 -0.001 0.000 0.842 141 Q CB 1.605 30.210 28.738 -0.221 0.000 1.262 141 Q HN 0.689 nan 8.270 nan 0.000 0.451 142 L N 4.139 125.374 121.223 0.019 0.000 2.264 142 L HA 0.563 4.905 4.340 0.003 0.000 0.289 142 L C -0.467 176.409 176.870 0.010 0.000 1.044 142 L CA -0.316 54.483 54.840 -0.069 0.000 0.807 142 L CB 1.112 43.064 42.059 -0.179 0.000 1.192 142 L HN 0.705 nan 8.230 nan 0.000 0.425 143 D N 1.286 121.686 120.400 -0.001 0.000 2.685 143 D HA 0.272 4.914 4.640 0.003 0.000 0.236 143 D C -0.128 176.182 176.300 0.018 0.000 1.233 143 D CA -0.316 53.740 54.000 0.094 0.000 0.760 143 D CB 2.199 43.134 40.800 0.224 0.000 1.410 143 D HN 0.432 nan 8.370 nan 0.000 0.439 144 A N 1.609 124.409 122.820 -0.033 0.000 2.132 144 A HA 0.142 4.464 4.320 0.003 0.000 0.213 144 A C 0.243 177.611 177.584 -0.360 0.000 1.154 144 A CA 0.990 52.884 52.037 -0.238 0.000 0.753 144 A CB -0.210 18.549 19.000 -0.401 0.000 0.826 144 A HN 0.544 nan 8.150 nan 0.000 0.469 145 H N -2.773 116.347 119.070 0.082 0.000 2.670 145 H HA 0.502 5.060 4.556 0.004 0.000 0.361 145 H C 0.514 175.921 175.328 0.132 0.000 1.169 145 H CA -0.786 55.292 56.048 0.050 0.000 1.198 145 H CB 1.357 31.128 29.762 0.015 0.000 1.700 145 H HN 0.020 nan 8.280 nan 0.000 0.542 146 L N 0.529 121.925 121.223 0.289 0.000 2.095 146 L HA 0.012 4.354 4.340 0.003 0.000 0.204 146 L C -0.007 177.024 176.870 0.268 0.000 1.080 146 L CA 1.211 56.201 54.840 0.250 0.000 0.759 146 L CB -0.357 41.877 42.059 0.291 0.000 0.914 146 L HN 0.741 nan 8.230 nan 0.000 0.439 147 D N -0.847 119.704 120.400 0.253 0.000 2.689 147 D HA -0.299 4.343 4.640 0.003 0.000 0.237 147 D C 0.046 176.547 176.300 0.335 0.000 1.148 147 D CA 0.871 55.003 54.000 0.219 0.000 0.656 147 D CB -1.593 39.299 40.800 0.154 0.000 1.050 147 D HN 0.361 nan 8.370 nan 0.000 0.426 148 F N 0.129 120.143 119.950 0.108 0.000 2.814 148 F HA 0.135 4.664 4.527 0.003 0.000 0.326 148 F C 0.621 176.437 175.800 0.027 0.000 1.159 148 F CA -0.064 57.990 58.000 0.090 0.000 1.234 148 F CB 0.784 39.843 39.000 0.099 0.000 1.016 148 F HN -0.280 nan 8.300 nan 0.000 0.510 149 T N 0.517 115.077 114.554 0.011 0.000 2.918 149 T HA 0.003 4.355 4.350 0.003 0.000 0.302 149 T C 0.917 175.515 174.700 -0.171 0.000 1.045 149 T CA 0.091 62.159 62.100 -0.053 0.000 1.114 149 T CB 1.266 70.118 68.868 -0.028 0.000 0.965 149 T HN 0.219 nan 8.240 nan 0.000 0.540 150 D N 1.518 121.820 120.400 -0.163 0.000 2.107 150 D HA 0.002 4.644 4.640 0.003 0.000 0.204 150 D C 0.410 176.586 176.300 -0.206 0.000 0.978 150 D CA 1.082 54.956 54.000 -0.210 0.000 0.852 150 D CB 0.310 41.009 40.800 -0.168 0.000 1.008 150 D HN 0.507 nan 8.370 nan 0.000 0.458 151 T N -0.146 114.316 114.554 -0.154 0.000 2.876 151 T HA 0.554 4.906 4.350 0.003 0.000 0.289 151 T C -0.676 173.963 174.700 -0.101 0.000 1.014 151 T CA -0.735 61.276 62.100 -0.149 0.000 0.986 151 T CB 2.571 71.354 68.868 -0.141 0.000 1.021 151 T HN -0.021 nan 8.240 nan 0.000 0.458 152 R N 1.935 122.380 120.500 -0.090 0.000 2.548 152 R HA 0.325 4.667 4.340 0.003 0.000 0.280 152 R C -0.743 175.530 176.300 -0.046 0.000 1.061 152 R CA -0.507 55.558 56.100 -0.059 0.000 0.915 152 R CB 0.713 30.985 30.300 -0.048 0.000 1.210 152 R HN 0.888 nan 8.270 nan 0.000 0.442 153 N N 3.366 122.045 118.700 -0.036 0.000 2.714 153 N HA -0.221 4.520 4.740 0.003 0.000 0.252 153 N C -1.039 174.455 175.510 -0.026 0.000 1.014 153 N CA 1.275 54.310 53.050 -0.024 0.000 0.735 153 N CB -0.649 37.831 38.487 -0.011 0.000 0.924 153 N HN 0.833 nan 8.380 nan 0.000 0.540 154 D N -2.384 117.991 120.400 -0.042 0.000 2.911 154 D HA -0.201 4.441 4.640 0.003 0.000 0.227 154 D C -0.172 176.089 176.300 -0.064 0.000 1.164 154 D CA 1.873 55.844 54.000 -0.049 0.000 0.782 154 D CB -0.957 39.826 40.800 -0.029 0.000 1.094 154 D HN 0.564 nan 8.370 nan 0.000 0.425 155 T N -1.256 113.244 114.554 -0.090 0.000 2.900 155 T HA 0.316 4.668 4.350 0.003 0.000 0.303 155 T C 0.501 175.042 174.700 -0.266 0.000 1.142 155 T CA -0.598 61.418 62.100 -0.139 0.000 1.007 155 T CB 1.797 70.654 68.868 -0.019 0.000 1.156 155 T HN -0.221 nan 8.240 nan 0.000 0.490 156 K N 1.750 121.812 120.400 -0.563 0.000 2.367 156 K HA 0.134 4.456 4.320 0.003 0.000 0.194 156 K C 0.327 176.553 176.600 -0.623 0.000 1.027 156 K CA 0.273 56.110 56.287 -0.750 0.000 1.075 156 K CB 0.380 32.169 32.500 -1.186 0.000 0.845 156 K HN 0.695 nan 8.250 nan 0.000 0.529 157 W N 2.333 123.653 121.300 0.033 0.000 3.067 157 W HA 0.114 4.776 4.660 0.005 0.000 0.417 157 W C 0.774 177.354 176.519 0.103 0.000 1.029 157 W CA -0.750 56.656 57.345 0.101 0.000 1.992 157 W CB -0.011 29.605 29.460 0.261 0.000 1.122 157 W HN -0.152 nan 8.180 nan 0.000 0.681 158 S N 1.236 117.045 115.700 0.181 0.000 2.617 158 S HA -0.018 4.454 4.470 0.003 0.000 0.259 158 S C 1.320 175.991 174.600 0.118 0.000 1.301 158 S CA -0.092 58.196 58.200 0.146 0.000 0.984 158 S CB 0.569 63.805 63.200 0.060 0.000 0.954 158 S HN 0.333 nan 8.310 nan 0.000 0.572 159 N N 0.089 118.855 118.700 0.109 0.000 2.521 159 N HA -0.010 4.732 4.740 0.003 0.000 0.188 159 N C 0.649 176.172 175.510 0.022 0.000 1.146 159 N CA 0.425 53.533 53.050 0.097 0.000 0.893 159 N CB -0.573 38.001 38.487 0.145 0.000 0.975 159 N HN 0.431 nan 8.380 nan 0.000 0.451 160 S N -0.910 114.789 115.700 -0.001 0.000 2.556 160 S HA 0.179 4.650 4.470 0.003 0.000 0.216 160 S C 0.809 175.390 174.600 -0.031 0.000 0.970 160 S CA -0.315 57.873 58.200 -0.020 0.000 0.912 160 S CB 0.238 63.419 63.200 -0.031 0.000 0.790 160 S HN 0.358 nan 8.310 nan 0.000 0.504 161 S N 1.428 117.086 115.700 -0.070 0.000 2.666 161 S HA 0.158 4.629 4.470 0.003 0.000 0.239 161 S C -1.372 173.103 174.600 -0.209 0.000 1.031 161 S CA -0.447 57.668 58.200 -0.141 0.000 1.015 161 S CB 0.080 63.175 63.200 -0.175 0.000 0.981 161 S HN 0.374 nan 8.310 nan 0.000 0.547 162 P HA -0.168 nan 4.420 nan 0.000 0.216 162 P C 0.899 177.942 177.300 -0.429 0.000 1.157 162 P CA 1.482 64.360 63.100 -0.370 0.000 0.880 162 P CB -0.256 31.118 31.700 -0.543 0.000 0.791 163 F N -0.590 119.336 119.950 -0.039 0.000 2.407 163 F HA 0.005 4.534 4.527 0.004 0.000 0.299 163 F C 2.855 178.634 175.800 -0.035 0.000 1.097 163 F CA 0.422 58.470 58.000 0.079 0.000 1.422 163 F CB -0.636 38.518 39.000 0.256 0.000 1.067 163 F HN -0.165 nan 8.300 nan 0.000 0.539 164 R N 0.846 121.164 120.500 -0.304 0.000 2.073 164 R HA -0.003 4.339 4.340 0.003 0.000 0.229 164 R C 2.194 178.215 176.300 -0.465 0.000 1.120 164 R CA 1.175 56.776 56.100 -0.832 0.000 0.967 164 R CB -0.282 29.504 30.300 -0.857 0.000 0.862 164 R HN -0.084 nan 8.270 nan 0.000 0.436 165 R N 0.107 120.326 120.500 -0.467 0.000 2.092 165 R HA 0.070 4.412 4.340 0.003 0.000 0.231 165 R C 2.062 178.037 176.300 -0.542 0.000 1.119 165 R CA 1.346 57.051 56.100 -0.658 0.000 0.970 165 R CB -0.869 28.758 30.300 -1.122 0.000 0.864 165 R HN 0.331 nan 8.270 nan 0.000 0.440 166 A N 0.525 123.189 122.820 -0.260 0.000 1.877 166 A HA -0.168 4.154 4.320 0.003 0.000 0.216 166 A C 2.610 180.250 177.584 0.093 0.000 1.186 166 A CA 1.577 53.668 52.037 0.091 0.000 0.620 166 A CB -0.929 18.157 19.000 0.143 0.000 0.822 166 A HN 0.385 nan 8.150 nan 0.000 0.443 167 C N 0.356 119.717 119.300 0.101 0.000 2.425 167 C HA -0.094 4.368 4.460 0.003 0.000 0.277 167 C C 2.542 177.571 174.990 0.066 0.000 1.280 167 C CA 1.152 60.256 59.018 0.143 0.000 1.744 167 C CB -1.333 26.583 27.740 0.293 0.000 1.989 167 C HN 0.830 nan 8.230 nan 0.000 0.491 168 E N 1.099 121.290 120.200 -0.015 0.000 2.478 168 E HA 0.066 4.418 4.350 0.003 0.000 0.198 168 E C 1.554 178.165 176.600 0.018 0.000 1.046 168 E CA 1.107 57.495 56.400 -0.021 0.000 0.870 168 E CB -0.103 29.546 29.700 -0.086 0.000 0.818 168 E HN 0.629 nan 8.360 nan 0.000 0.527 169 A N 0.961 123.815 122.820 0.056 0.000 2.324 169 A HA 0.313 4.635 4.320 0.003 0.000 0.220 169 A C 0.705 178.349 177.584 0.099 0.000 1.209 169 A CA -0.277 51.823 52.037 0.105 0.000 0.918 169 A CB 0.495 19.624 19.000 0.214 0.000 0.959 169 A HN 0.151 nan 8.150 nan 0.000 0.507 170 L N 1.039 122.318 121.223 0.094 0.000 2.417 170 L HA 0.323 4.665 4.340 0.003 0.000 0.259 170 L C -1.919 174.998 176.870 0.079 0.000 1.023 170 L CA -1.649 53.243 54.840 0.086 0.000 0.901 170 L CB 2.086 44.202 42.059 0.095 0.000 1.227 170 L HN 0.040 nan 8.230 nan 0.000 0.454 171 P HA -0.147 nan 4.420 nan 0.000 0.222 171 P C 0.725 178.064 177.300 0.065 0.000 1.147 171 P CA 1.098 64.235 63.100 0.062 0.000 0.790 171 P CB 0.104 31.834 31.700 0.049 0.000 0.780 172 N N 0.108 118.849 118.700 0.068 0.000 2.515 172 N HA -0.071 4.671 4.740 0.003 0.000 0.185 172 N C 0.715 176.273 175.510 0.080 0.000 1.109 172 N CA 0.116 53.210 53.050 0.073 0.000 0.903 172 N CB -0.694 37.838 38.487 0.075 0.000 0.969 172 N HN 0.248 nan 8.380 nan 0.000 0.450 173 L N 2.540 123.810 121.223 0.078 0.000 2.358 173 L HA 0.141 4.482 4.340 0.003 0.000 0.274 173 L C 1.189 178.096 176.870 0.061 0.000 1.136 173 L CA -0.404 54.475 54.840 0.066 0.000 0.970 173 L CB 0.697 42.803 42.059 0.079 0.000 1.314 173 L HN -0.019 nan 8.230 nan 0.000 0.427 174 V N 0.743 120.674 119.914 0.029 0.000 3.541 174 V HA 0.178 4.300 4.120 0.003 0.000 0.267 174 V C 0.536 176.624 176.094 -0.010 0.000 1.213 174 V CA 0.326 62.640 62.300 0.022 0.000 1.149 174 V CB -0.676 31.161 31.823 0.024 0.000 0.822 174 V HN 0.773 nan 8.190 nan 0.000 0.462 175 H N -0.661 118.208 119.070 -0.335 0.000 3.094 175 H HA 0.588 5.146 4.556 0.003 0.000 0.335 175 H C -2.058 172.918 175.328 -0.587 0.000 1.254 175 H CA -0.670 55.090 56.048 -0.480 0.000 1.240 175 H CB 2.297 31.661 29.762 -0.664 0.000 1.936 175 H HN 0.235 nan 8.280 nan 0.000 0.536 176 I N 2.876 122.598 120.570 -1.413 0.000 2.582 176 I HA 0.205 4.377 4.170 0.003 0.000 0.292 176 I C -0.436 175.161 176.117 -0.866 0.000 1.066 176 I CA -0.565 60.138 61.300 -0.996 0.000 1.053 176 I CB 2.423 39.767 38.000 -1.092 0.000 1.241 176 I HN 0.437 nan 8.210 nan 0.000 0.421 177 T N 3.445 117.766 114.554 -0.389 0.000 2.791 177 T HA 0.385 4.737 4.350 0.003 0.000 0.288 177 T C -0.316 174.283 174.700 -0.169 0.000 0.999 177 T CA -0.427 61.563 62.100 -0.183 0.000 0.952 177 T CB 1.211 70.097 68.868 0.031 0.000 0.938 177 T HN 0.479 nan 8.240 nan 0.000 0.444 178 T N 3.222 117.673 114.554 -0.171 0.000 2.779 178 T HA 0.594 4.946 4.350 0.003 0.000 0.280 178 T C -0.209 174.445 174.700 -0.077 0.000 0.987 178 T CA -0.589 61.432 62.100 -0.132 0.000 0.966 178 T CB 1.124 69.908 68.868 -0.140 0.000 0.933 178 T HN 0.323 nan 8.240 nan 0.000 0.442 179 V N 1.962 121.837 119.914 -0.065 0.000 2.540 179 V HA 0.804 4.926 4.120 0.003 0.000 0.302 179 V C 0.988 177.035 176.094 -0.078 0.000 1.035 179 V CA -0.290 61.971 62.300 -0.065 0.000 0.873 179 V CB 1.235 33.016 31.823 -0.069 0.000 0.992 179 V HN 1.167 nan 8.190 nan 0.000 0.428 180 G N 3.673 112.434 108.800 -0.066 0.000 2.192 180 G HA2 -0.152 3.810 3.960 0.003 0.000 0.193 180 G HA3 -0.152 3.810 3.960 0.003 0.000 0.193 180 G C 0.001 174.884 174.900 -0.029 0.000 0.999 180 G CA -0.426 44.630 45.100 -0.074 0.000 0.659 180 G HN 0.575 nan 8.290 nan 0.000 0.503 181 L N 1.337 122.570 121.223 0.017 0.000 2.525 181 L HA 0.446 4.788 4.340 0.003 0.000 0.278 181 L C 1.204 178.170 176.870 0.160 0.000 1.218 181 L CA 0.696 55.613 54.840 0.129 0.000 0.878 181 L CB 0.251 42.413 42.059 0.172 0.000 1.127 181 L HN 0.658 nan 8.230 nan 0.000 0.492 182 R N 1.963 122.618 120.500 0.257 0.000 2.741 182 R HA 0.810 5.152 4.340 0.003 0.000 0.276 182 R C -0.671 175.729 176.300 0.166 0.000 1.028 182 R CA -0.528 55.699 56.100 0.211 0.000 0.865 182 R CB 1.564 31.901 30.300 0.062 0.000 1.268 182 R HN 0.735 nan 8.270 nan 0.000 0.475 183 G N -0.273 108.621 108.800 0.157 0.000 2.392 183 G HA2 0.025 3.986 3.960 0.003 0.000 0.677 183 G HA3 0.025 3.986 3.960 0.003 0.000 0.677 183 G C -0.200 174.782 174.900 0.137 0.000 1.334 183 G CA -0.416 44.717 45.100 0.054 0.000 0.961 183 G HN 0.450 nan 8.290 nan 0.000 0.616 184 L N -0.602 120.658 121.223 0.062 0.000 2.270 184 L HA 0.253 4.595 4.340 0.003 0.000 0.210 184 L C 1.726 178.659 176.870 0.105 0.000 1.104 184 L CA 0.729 55.620 54.840 0.085 0.000 0.804 184 L CB 0.007 42.091 42.059 0.042 0.000 0.937 184 L HN 0.491 nan 8.230 nan 0.000 0.450 185 R N -0.188 120.322 120.500 0.017 0.000 2.599 185 R HA 0.500 4.841 4.340 0.003 0.000 0.295 185 R C -1.793 174.413 176.300 -0.157 0.000 0.963 185 R CA -0.477 55.627 56.100 0.007 0.000 0.883 185 R CB 1.526 31.805 30.300 -0.035 0.000 1.171 185 R HN -0.210 nan 8.270 nan 0.000 0.450 186 F N 1.126 121.097 119.950 0.035 0.000 2.578 186 F HA 0.179 4.708 4.527 0.004 0.000 0.311 186 F C -0.142 175.679 175.800 0.034 0.000 1.094 186 F CA -0.886 57.140 58.000 0.043 0.000 0.923 186 F CB 1.905 40.924 39.000 0.031 0.000 1.230 186 F HN 0.413 nan 8.300 nan 0.000 0.450 187 D N 5.311 125.827 120.400 0.193 0.000 2.344 187 D HA 0.138 4.780 4.640 0.003 0.000 0.253 187 D C -1.466 174.915 176.300 0.136 0.000 1.255 187 D CA -2.130 51.943 54.000 0.123 0.000 0.894 187 D CB 1.222 42.077 40.800 0.092 0.000 1.067 187 D HN 0.154 nan 8.370 nan 0.000 0.492 188 P HA -0.188 nan 4.420 nan 0.000 0.216 188 P C 1.133 178.468 177.300 0.059 0.000 1.150 188 P CA 0.743 63.886 63.100 0.072 0.000 0.837 188 P CB 0.500 32.229 31.700 0.048 0.000 0.786 189 E N 0.525 120.756 120.200 0.051 0.000 2.072 189 E HA -0.136 4.216 4.350 0.003 0.000 0.191 189 E C 2.020 178.666 176.600 0.076 0.000 0.985 189 E CA 1.383 57.808 56.400 0.041 0.000 0.801 189 E CB -0.519 29.191 29.700 0.017 0.000 0.750 189 E HN 0.119 nan 8.360 nan 0.000 0.452 190 A N 0.627 123.514 122.820 0.111 0.000 1.898 190 A HA -0.104 4.218 4.320 0.003 0.000 0.216 190 A C 2.589 180.303 177.584 0.217 0.000 1.181 190 A CA 1.490 53.652 52.037 0.209 0.000 0.620 190 A CB -0.713 18.415 19.000 0.213 0.000 0.819 190 A HN 0.175 nan 8.150 nan 0.000 0.442 191 V N 0.027 120.023 119.914 0.137 0.000 2.255 191 V HA -0.275 3.847 4.120 0.003 0.000 0.247 191 V C 3.077 179.177 176.094 0.010 0.000 1.051 191 V CA 2.063 64.400 62.300 0.061 0.000 1.018 191 V CB -1.331 30.514 31.823 0.037 0.000 0.641 191 V HN 0.610 nan 8.190 nan 0.000 0.445 192 A N -0.082 122.752 122.820 0.023 0.000 1.940 192 A HA -0.132 4.190 4.320 0.003 0.000 0.219 192 A C 2.396 179.979 177.584 -0.002 0.000 1.176 192 A CA 2.190 54.227 52.037 -0.000 0.000 0.631 192 A CB -0.765 18.239 19.000 0.007 0.000 0.814 192 A HN 0.596 nan 8.150 nan 0.000 0.446 193 A N -0.368 122.487 122.820 0.059 0.000 1.930 193 A HA 0.232 4.554 4.320 0.003 0.000 0.217 193 A C 2.458 180.045 177.584 0.005 0.000 1.175 193 A CA 1.864 53.965 52.037 0.107 0.000 0.627 193 A CB -0.842 18.302 19.000 0.240 0.000 0.815 193 A HN 0.985 nan 8.150 nan 0.000 0.443 194 A N -0.163 122.560 122.820 -0.162 0.000 1.897 194 A HA -0.100 4.222 4.320 0.003 0.000 0.215 194 A C 2.239 179.540 177.584 -0.471 0.000 1.181 194 A CA 1.327 52.951 52.037 -0.689 0.000 0.620 194 A CB -0.411 18.218 19.000 -0.617 0.000 0.821 194 A HN 0.518 nan 8.150 nan 0.000 0.443 195 R N -0.501 119.863 120.500 -0.227 0.000 2.092 195 R HA -0.040 4.302 4.340 0.003 0.000 0.231 195 R C 2.403 178.623 176.300 -0.133 0.000 1.119 195 R CA 1.065 57.076 56.100 -0.148 0.000 0.970 195 R CB -0.419 29.827 30.300 -0.089 0.000 0.864 195 R HN 0.502 nan 8.270 nan 0.000 0.440 196 A N 1.269 124.015 122.820 -0.124 0.000 1.972 196 A HA -0.149 4.173 4.320 0.003 0.000 0.219 196 A C 1.823 179.340 177.584 -0.111 0.000 1.169 196 A CA 1.131 53.115 52.037 -0.088 0.000 0.635 196 A CB -0.241 18.726 19.000 -0.056 0.000 0.810 196 A HN 0.228 nan 8.150 nan 0.000 0.446 197 R N -1.287 119.079 120.500 -0.223 0.000 2.310 197 R HA 0.229 4.571 4.340 0.003 0.000 0.202 197 R C 1.148 177.373 176.300 -0.126 0.000 0.933 197 R CA 0.470 56.430 56.100 -0.233 0.000 1.054 197 R CB -0.098 29.919 30.300 -0.472 0.000 0.985 197 R HN 0.647 nan 8.270 nan 0.000 0.489 198 G N 1.348 110.092 108.800 -0.094 0.000 2.143 198 G HA2 -0.264 3.698 3.960 0.003 0.000 0.248 198 G HA3 -0.264 3.698 3.960 0.003 0.000 0.248 198 G C -0.296 174.701 174.900 0.161 0.000 0.991 198 G CA -0.082 45.046 45.100 0.047 0.000 0.689 198 G HN 0.357 nan 8.290 nan 0.000 0.522 199 H N 0.526 119.480 119.070 -0.194 0.000 2.771 199 H HA 0.461 5.019 4.556 0.003 0.000 0.364 199 H C 0.831 176.008 175.328 -0.251 0.000 1.133 199 H CA 0.720 56.507 56.048 -0.436 0.000 1.423 199 H CB 0.588 30.027 29.762 -0.537 0.000 1.425 199 H HN 0.131 nan 8.280 nan 0.000 0.606 200 T N 3.923 118.375 114.554 -0.170 0.000 2.744 200 T HA 0.434 4.786 4.350 0.003 0.000 0.291 200 T C 0.742 175.385 174.700 -0.094 0.000 0.957 200 T CA -0.531 61.554 62.100 -0.025 0.000 1.002 200 T CB 0.232 69.162 68.868 0.103 0.000 0.919 200 T HN 0.315 nan 8.240 nan 0.000 0.468 201 I N 4.570 125.094 120.570 -0.075 0.000 2.354 201 I HA 0.407 4.579 4.170 0.003 0.000 0.286 201 I C -0.332 175.740 176.117 -0.075 0.000 1.007 201 I CA -0.590 60.656 61.300 -0.089 0.000 1.167 201 I CB 1.052 38.989 38.000 -0.105 0.000 1.320 201 I HN 0.488 nan 8.210 nan 0.000 0.458 202 I N 8.487 129.017 120.570 -0.066 0.000 2.371 202 I HA 0.324 4.496 4.170 0.003 0.000 0.282 202 I C -2.373 173.710 176.117 -0.057 0.000 1.031 202 I CA -1.945 59.322 61.300 -0.056 0.000 1.180 202 I CB 1.107 39.081 38.000 -0.043 0.000 1.336 202 I HN 0.189 nan 8.210 nan 0.000 0.467 203 P HA 0.076 nan 4.420 nan 0.000 0.269 203 P C 0.728 178.004 177.300 -0.040 0.000 1.209 203 P CA -0.391 62.673 63.100 -0.060 0.000 0.776 203 P CB 0.670 32.318 31.700 -0.088 0.000 0.876 204 M N 2.299 121.884 119.600 -0.026 0.000 2.195 204 M HA -0.200 4.282 4.480 0.003 0.000 0.260 204 M C 1.071 177.357 176.300 -0.023 0.000 1.066 204 M CA 1.861 57.145 55.300 -0.027 0.000 1.089 204 M CB -1.170 31.418 32.600 -0.019 0.000 1.377 204 M HN 0.253 nan 8.290 nan 0.000 0.411 205 D N 0.399 120.786 120.400 -0.021 0.000 2.133 205 D HA -0.185 4.457 4.640 0.003 0.000 0.195 205 D C 1.459 177.746 176.300 -0.021 0.000 0.997 205 D CA 1.682 55.671 54.000 -0.019 0.000 0.840 205 D CB -0.397 40.389 40.800 -0.023 0.000 0.947 205 D HN 0.454 nan 8.370 nan 0.000 0.452 206 D N -0.035 120.348 120.400 -0.028 0.000 2.178 206 D HA -0.075 4.567 4.640 0.003 0.000 0.202 206 D C 2.293 178.579 176.300 -0.022 0.000 0.974 206 D CA 0.210 54.194 54.000 -0.026 0.000 0.841 206 D CB -0.144 40.638 40.800 -0.032 0.000 0.953 206 D HN 0.101 nan 8.370 nan 0.000 0.478 207 V N 0.792 120.691 119.914 -0.025 0.000 2.358 207 V HA -0.192 3.930 4.120 0.003 0.000 0.246 207 V C 2.398 178.483 176.094 -0.015 0.000 1.047 207 V CA 1.783 64.069 62.300 -0.024 0.000 1.035 207 V CB -0.731 31.071 31.823 -0.035 0.000 0.658 207 V HN 0.212 nan 8.190 nan 0.000 0.452 208 T N 0.271 114.818 114.554 -0.012 0.000 2.867 208 T HA -0.056 4.296 4.350 0.003 0.000 0.268 208 T C 2.010 176.707 174.700 -0.004 0.000 1.057 208 T CA 1.437 63.535 62.100 -0.004 0.000 1.136 208 T CB -0.272 68.595 68.868 -0.001 0.000 0.874 208 T HN 0.548 nan 8.240 nan 0.000 0.466 209 A N 0.960 123.775 122.820 -0.007 0.000 1.898 209 A HA 0.117 4.439 4.320 0.003 0.000 0.214 209 A C 1.088 178.668 177.584 -0.006 0.000 1.183 209 A CA 1.127 53.160 52.037 -0.007 0.000 0.622 209 A CB 0.048 19.042 19.000 -0.010 0.000 0.824 209 A HN 0.454 nan 8.150 nan 0.000 0.444 210 D N -1.394 119.002 120.400 -0.008 0.000 2.445 210 D HA 0.128 4.770 4.640 0.003 0.000 0.236 210 D C 0.464 176.759 176.300 -0.008 0.000 1.315 210 D CA -0.492 53.504 54.000 -0.007 0.000 0.924 210 D CB 0.041 40.837 40.800 -0.007 0.000 1.447 210 D HN -0.021 nan 8.370 nan 0.000 0.532 211 L N 2.646 123.865 121.223 -0.007 0.000 2.079 211 L HA -0.050 4.292 4.340 0.003 0.000 0.210 211 L C 1.795 178.660 176.870 -0.007 0.000 1.081 211 L CA 2.465 57.300 54.840 -0.008 0.000 0.752 211 L CB -1.052 41.004 42.059 -0.005 0.000 0.896 211 L HN 0.485 nan 8.230 nan 0.000 0.433 212 A N 0.019 122.837 122.820 -0.004 0.000 1.883 212 A HA -0.175 4.147 4.320 0.003 0.000 0.217 212 A C 2.390 179.971 177.584 -0.005 0.000 1.186 212 A CA 1.823 53.858 52.037 -0.003 0.000 0.624 212 A CB -1.376 17.623 19.000 -0.001 0.000 0.822 212 A HN 0.519 nan 8.150 nan 0.000 0.444 213 G N -0.761 108.035 108.800 -0.006 0.000 2.418 213 G HA2 -0.101 3.861 3.960 0.003 0.000 0.217 213 G HA3 -0.101 3.861 3.960 0.003 0.000 0.217 213 G C 1.504 176.399 174.900 -0.008 0.000 1.158 213 G CA 1.214 46.309 45.100 -0.007 0.000 0.771 213 G HN 0.337 nan 8.290 nan 0.000 0.545 214 V N 1.043 120.951 119.914 -0.011 0.000 2.343 214 V HA -0.135 3.986 4.120 0.003 0.000 0.247 214 V C 2.915 179.005 176.094 -0.007 0.000 1.051 214 V CA 1.449 63.742 62.300 -0.012 0.000 1.036 214 V CB -0.425 31.387 31.823 -0.019 0.000 0.654 214 V HN 0.354 nan 8.190 nan 0.000 0.451 215 L N 0.224 121.443 121.223 -0.007 0.000 2.083 215 L HA -0.141 4.201 4.340 0.003 0.000 0.209 215 L C 2.604 179.473 176.870 -0.001 0.000 1.083 215 L CA 1.534 56.372 54.840 -0.004 0.000 0.752 215 L CB -0.785 41.270 42.059 -0.006 0.000 0.899 215 L HN 0.373 nan 8.230 nan 0.000 0.433 216 A N -0.803 122.015 122.820 -0.003 0.000 2.172 216 A HA -0.154 4.168 4.320 0.003 0.000 0.216 216 A C 2.103 179.685 177.584 -0.003 0.000 1.154 216 A CA 0.994 53.028 52.037 -0.004 0.000 0.701 216 A CB -0.254 18.743 19.000 -0.005 0.000 0.789 216 A HN 0.511 nan 8.150 nan 0.000 0.465 217 Q N -0.678 119.123 119.800 0.001 0.000 2.408 217 Q HA 0.247 4.589 4.340 0.003 0.000 0.205 217 Q C -0.048 175.964 176.000 0.020 0.000 0.919 217 Q CA -0.218 55.590 55.803 0.007 0.000 0.932 217 Q CB 0.078 28.821 28.738 0.008 0.000 1.058 217 Q HN 0.584 nan 8.270 nan 0.000 0.517 218 L N 3.192 124.428 121.223 0.021 0.000 2.467 218 L HA 0.115 4.457 4.340 0.003 0.000 0.270 218 L C -1.757 175.127 176.870 0.023 0.000 1.205 218 L CA -1.589 53.274 54.840 0.037 0.000 0.828 218 L CB -0.242 41.840 42.059 0.038 0.000 1.101 218 L HN 0.002 nan 8.230 nan 0.000 0.479 219 P HA 0.134 nan 4.420 nan 0.000 0.271 219 P C -1.109 176.154 177.300 -0.061 0.000 1.233 219 P CA -0.127 62.962 63.100 -0.018 0.000 0.789 219 P CB 0.679 32.380 31.700 0.001 0.000 0.951 220 R N -0.497 119.941 120.500 -0.103 0.000 2.604 220 R HA 0.480 4.822 4.340 0.003 0.000 0.281 220 R C 0.309 176.538 176.300 -0.118 0.000 1.020 220 R CA -0.244 55.802 56.100 -0.090 0.000 0.899 220 R CB 1.690 31.956 30.300 -0.058 0.000 1.205 220 R HN 0.801 nan 8.270 nan 0.000 0.450 221 G N 1.800 110.538 108.800 -0.104 0.000 2.225 221 G HA2 -0.260 3.702 3.960 0.003 0.000 0.267 221 G HA3 -0.260 3.702 3.960 0.003 0.000 0.267 221 G C -0.043 174.771 174.900 -0.144 0.000 1.024 221 G CA 0.280 45.320 45.100 -0.100 0.000 0.784 221 G HN 0.374 nan 8.290 nan 0.000 0.507 222 Q N -0.519 119.156 119.800 -0.207 0.000 2.333 222 Q HA 0.412 4.754 4.340 0.003 0.000 0.266 222 Q C -0.097 175.784 176.000 -0.198 0.000 1.053 222 Q CA -0.993 54.635 55.803 -0.291 0.000 0.890 222 Q CB 0.693 29.040 28.738 -0.652 0.000 1.337 222 Q HN 0.247 nan 8.270 nan 0.000 0.474 223 N N 0.491 119.101 118.700 -0.149 0.000 2.420 223 N HA 0.282 5.023 4.740 0.003 0.000 0.249 223 N C -0.951 174.520 175.510 -0.064 0.000 1.033 223 N CA -0.014 52.995 53.050 -0.067 0.000 0.944 223 N CB 1.144 39.638 38.487 0.012 0.000 1.113 223 N HN 0.158 nan 8.380 nan 0.000 0.502 224 V N 3.176 123.008 119.914 -0.136 0.000 2.555 224 V HA 0.288 4.410 4.120 0.003 0.000 0.302 224 V C -0.727 175.218 176.094 -0.247 0.000 1.038 224 V CA -0.893 61.287 62.300 -0.199 0.000 0.887 224 V CB 1.505 33.096 31.823 -0.385 0.000 0.991 224 V HN 0.510 nan 8.190 nan 0.000 0.434 225 Y N 4.720 124.854 120.300 -0.276 0.000 2.328 225 Y HA 0.615 5.167 4.550 0.003 0.000 0.337 225 Y C -0.754 175.069 175.900 -0.129 0.000 0.966 225 Y CA -0.852 57.102 58.100 -0.244 0.000 1.136 225 Y CB 1.168 39.467 38.460 -0.269 0.000 1.170 225 Y HN 0.548 nan 8.280 nan 0.000 0.470 226 F N 4.228 123.982 119.950 -0.327 0.000 2.404 226 F HA 0.346 4.875 4.527 0.003 0.000 0.345 226 F C 0.427 176.094 175.800 -0.221 0.000 1.110 226 F CA -0.543 57.346 58.000 -0.185 0.000 1.130 226 F CB 1.444 40.357 39.000 -0.146 0.000 1.129 226 F HN 0.437 nan 8.300 nan 0.000 0.500 227 S N 3.942 119.810 115.700 0.280 0.000 2.733 227 S HA 0.520 4.992 4.470 0.003 0.000 0.307 227 S C -1.071 173.665 174.600 0.226 0.000 1.127 227 S CA -0.583 57.818 58.200 0.335 0.000 1.097 227 S CB 0.675 64.289 63.200 0.690 0.000 1.003 227 S HN 0.346 nan 8.310 nan 0.000 0.477 228 V N 5.309 125.297 119.914 0.123 0.000 2.328 228 V HA 0.374 4.496 4.120 0.003 0.000 0.278 228 V C -0.080 176.051 176.094 0.061 0.000 1.021 228 V CA -0.810 61.540 62.300 0.082 0.000 0.838 228 V CB 1.306 33.172 31.823 0.073 0.000 0.999 228 V HN 0.819 nan 8.190 nan 0.000 0.447 229 D N 3.966 124.411 120.400 0.075 0.000 2.280 229 D HA 0.156 4.798 4.640 0.003 0.000 0.243 229 D C 1.157 177.548 176.300 0.151 0.000 1.129 229 D CA -0.339 53.695 54.000 0.058 0.000 0.848 229 D CB 2.196 43.108 40.800 0.186 0.000 1.107 229 D HN 0.377 nan 8.370 nan 0.000 0.471 230 V N 2.097 122.122 119.914 0.186 0.000 2.688 230 V HA -0.217 3.905 4.120 0.003 0.000 0.256 230 V C 1.300 177.579 176.094 0.308 0.000 1.084 230 V CA 1.979 64.465 62.300 0.309 0.000 1.103 230 V CB -0.769 31.176 31.823 0.203 0.000 0.688 230 V HN 0.562 nan 8.190 nan 0.000 0.480 231 D N 1.091 121.620 120.400 0.215 0.000 2.378 231 D HA 0.078 4.720 4.640 0.003 0.000 0.227 231 D C 1.907 178.272 176.300 0.108 0.000 1.012 231 D CA 0.950 55.065 54.000 0.191 0.000 0.905 231 D CB -0.458 40.482 40.800 0.233 0.000 0.895 231 D HN 0.467 nan 8.370 nan 0.000 0.532 232 G N -0.741 108.081 108.800 0.038 0.000 2.448 232 G HA2 -0.011 3.951 3.960 0.003 0.000 0.218 232 G HA3 -0.011 3.951 3.960 0.003 0.000 0.218 232 G C 0.293 175.050 174.900 -0.238 0.000 1.135 232 G CA -0.170 44.839 45.100 -0.152 0.000 0.784 232 G HN 0.217 nan 8.290 nan 0.000 0.543 233 F N 0.826 120.794 119.950 0.029 0.000 2.382 233 F HA 0.248 4.777 4.527 0.003 0.000 0.331 233 F C 0.861 176.684 175.800 0.038 0.000 1.121 233 F CA -1.128 56.889 58.000 0.029 0.000 1.183 233 F CB 0.682 39.704 39.000 0.037 0.000 1.207 233 F HN -0.110 nan 8.300 nan 0.000 0.555 234 D N 2.875 123.413 120.400 0.230 0.000 2.488 234 D HA -0.006 4.636 4.640 0.003 0.000 0.238 234 D C -1.728 174.658 176.300 0.143 0.000 1.138 234 D CA -1.007 53.079 54.000 0.143 0.000 0.873 234 D CB 1.471 42.343 40.800 0.119 0.000 1.183 234 D HN 0.189 nan 8.370 nan 0.000 0.458 235 P HA -0.079 nan 4.420 nan 0.000 0.222 235 P C 0.789 178.137 177.300 0.080 0.000 1.147 235 P CA 0.921 64.080 63.100 0.098 0.000 0.790 235 P CB 0.162 31.913 31.700 0.086 0.000 0.780 236 A N -0.674 122.190 122.820 0.073 0.000 1.930 236 A HA -0.118 4.204 4.320 0.003 0.000 0.217 236 A C 2.226 179.842 177.584 0.054 0.000 1.175 236 A CA 1.665 53.736 52.037 0.057 0.000 0.627 236 A CB -1.488 17.543 19.000 0.052 0.000 0.815 236 A HN 0.062 nan 8.150 nan 0.000 0.443 237 V N -0.208 119.750 119.914 0.073 0.000 2.379 237 V HA 0.025 4.146 4.120 0.003 0.000 0.243 237 V C 0.649 176.770 176.094 0.044 0.000 1.035 237 V CA 0.950 63.286 62.300 0.061 0.000 1.035 237 V CB -0.272 31.610 31.823 0.097 0.000 0.673 237 V HN 0.438 nan 8.190 nan 0.000 0.457 238 I N 2.109 122.724 120.570 0.076 0.000 2.668 238 I HA 0.263 4.434 4.170 0.003 0.000 0.276 238 I C -1.816 174.351 176.117 0.083 0.000 1.139 238 I CA -2.081 59.258 61.300 0.065 0.000 1.133 238 I CB 0.909 38.956 38.000 0.079 0.000 1.327 238 I HN 0.182 nan 8.210 nan 0.000 0.520 239 P HA -0.031 nan 4.420 nan 0.000 0.225 239 P C 0.962 178.298 177.300 0.059 0.000 1.156 239 P CA 0.614 63.751 63.100 0.061 0.000 0.787 239 P CB 0.530 32.257 31.700 0.045 0.000 0.802 240 G N 0.080 108.912 108.800 0.054 0.000 2.852 240 G HA2 0.258 4.220 3.960 0.003 0.000 0.280 240 G HA3 0.258 4.220 3.960 0.003 0.000 0.280 240 G C -0.449 174.490 174.900 0.066 0.000 0.731 240 G CA 0.322 45.453 45.100 0.052 0.000 2.037 240 G HN 0.240 nan 8.290 nan 0.000 0.560 241 T N -0.097 114.496 114.554 0.065 0.000 2.957 241 T HA 0.332 4.684 4.350 0.003 0.000 0.336 241 T C 1.291 176.029 174.700 0.062 0.000 1.462 241 T CA 0.230 62.379 62.100 0.080 0.000 1.073 241 T CB 1.466 70.407 68.868 0.121 0.000 1.319 241 T HN 0.214 nan 8.240 nan 0.000 0.485 242 S N 2.039 117.772 115.700 0.055 0.000 2.359 242 S HA -0.024 4.447 4.470 0.003 0.000 0.223 242 S C 0.815 175.509 174.600 0.157 0.000 1.039 242 S CA 1.734 59.946 58.200 0.020 0.000 1.042 242 S CB -0.156 63.073 63.200 0.049 0.000 0.915 242 S HN 0.660 nan 8.310 nan 0.000 0.439 243 S N 3.184 119.026 115.700 0.237 0.000 2.150 243 S HA 0.419 4.891 4.470 0.003 0.000 0.171 243 S C -2.631 172.132 174.600 0.272 0.000 1.620 243 S CA -1.091 57.297 58.200 0.313 0.000 1.190 243 S CB 1.603 64.958 63.200 0.258 0.000 1.102 243 S HN 0.527 nan 8.310 nan 0.000 0.464 244 P HA 0.398 nan 4.420 nan 0.000 0.272 244 P C -0.558 176.821 177.300 0.130 0.000 1.223 244 P CA -0.205 62.992 63.100 0.161 0.000 0.784 244 P CB 0.795 32.573 31.700 0.131 0.000 0.923 245 E N 2.439 122.689 120.200 0.083 0.000 2.246 245 E HA 0.404 4.756 4.350 0.003 0.000 0.266 245 E C -2.456 174.167 176.600 0.039 0.000 0.880 245 E CA -2.784 53.639 56.400 0.039 0.000 0.762 245 E CB 1.423 31.100 29.700 -0.038 0.000 1.180 245 E HN 0.298 nan 8.360 nan 0.000 0.416 246 P HA 0.077 nan 4.420 nan 0.000 0.271 246 P C -0.838 176.482 177.300 0.034 0.000 1.233 246 P CA 0.105 63.230 63.100 0.041 0.000 0.789 246 P CB 0.397 32.120 31.700 0.039 0.000 0.951 247 D N -1.033 119.389 120.400 0.037 0.000 2.828 247 D HA -0.120 4.522 4.640 0.003 0.000 0.241 247 D C 0.723 177.037 176.300 0.025 0.000 1.142 247 D CA 1.263 55.282 54.000 0.032 0.000 0.755 247 D CB -1.564 39.251 40.800 0.025 0.000 1.014 247 D HN 0.645 nan 8.370 nan 0.000 0.420 248 G N -0.581 108.240 108.800 0.035 0.000 2.828 248 G HA2 0.675 4.637 3.960 0.003 0.000 0.244 248 G HA3 0.675 4.637 3.960 0.003 0.000 0.244 248 G C 0.271 175.185 174.900 0.024 0.000 1.365 248 G CA -0.943 44.168 45.100 0.017 0.000 1.041 248 G HN 0.202 nan 8.290 nan 0.000 0.560 249 L N 1.080 122.291 121.223 -0.019 0.000 2.426 249 L HA 0.282 4.624 4.340 0.003 0.000 0.271 249 L C 1.416 178.402 176.870 0.193 0.000 1.169 249 L CA -0.529 54.307 54.840 -0.007 0.000 0.836 249 L CB 0.907 42.813 42.059 -0.254 0.000 1.112 249 L HN 0.698 nan 8.230 nan 0.000 0.465 250 T N -1.439 113.225 114.554 0.184 0.000 2.788 250 T HA 0.055 4.407 4.350 0.003 0.000 0.280 250 T C 0.869 175.796 174.700 0.378 0.000 0.984 250 T CA -0.269 61.974 62.100 0.238 0.000 0.972 250 T CB 0.589 69.550 68.868 0.154 0.000 1.039 250 T HN 0.536 nan 8.240 nan 0.000 0.530 251 Y N 1.124 121.525 120.300 0.168 0.000 2.181 251 Y HA -0.008 4.544 4.550 0.003 0.000 0.288 251 Y C 2.698 178.684 175.900 0.143 0.000 1.146 251 Y CA 1.954 60.104 58.100 0.083 0.000 1.164 251 Y CB -0.940 37.467 38.460 -0.088 0.000 0.982 251 Y HN 0.796 nan 8.280 nan 0.000 0.515 252 A N 0.312 123.318 122.820 0.311 0.000 1.908 252 A HA -0.283 4.039 4.320 0.003 0.000 0.218 252 A C 2.094 179.728 177.584 0.083 0.000 1.181 252 A CA 2.127 54.278 52.037 0.190 0.000 0.627 252 A CB -0.806 18.286 19.000 0.152 0.000 0.818 252 A HN 0.691 nan 8.150 nan 0.000 0.445 253 Q N -0.988 118.863 119.800 0.085 0.000 2.046 253 Q HA -0.086 4.256 4.340 0.003 0.000 0.200 253 Q C 2.288 178.277 176.000 -0.018 0.000 0.975 253 Q CA 1.219 57.039 55.803 0.027 0.000 0.836 253 Q CB -0.483 28.267 28.738 0.020 0.000 0.896 253 Q HN 0.679 nan 8.270 nan 0.000 0.428 254 G N 0.770 109.576 108.800 0.010 0.000 2.418 254 G HA2 -0.290 3.672 3.960 0.003 0.000 0.217 254 G HA3 -0.290 3.672 3.960 0.003 0.000 0.217 254 G C 1.376 176.222 174.900 -0.090 0.000 1.158 254 G CA 0.998 46.049 45.100 -0.082 0.000 0.771 254 G HN 0.187 nan 8.290 nan 0.000 0.545 255 M N 0.455 119.982 119.600 -0.121 0.000 2.175 255 M HA 0.166 4.648 4.480 0.003 0.000 0.264 255 M C 2.320 178.560 176.300 -0.100 0.000 1.063 255 M CA 1.337 56.529 55.300 -0.181 0.000 1.119 255 M CB -0.238 32.217 32.600 -0.243 0.000 1.377 255 M HN 0.105 nan 8.290 nan 0.000 0.415 256 K N -0.362 120.005 120.400 -0.055 0.000 2.147 256 K HA -0.092 4.230 4.320 0.003 0.000 0.205 256 K C 1.857 178.427 176.600 -0.050 0.000 1.049 256 K CA 1.469 57.736 56.287 -0.033 0.000 0.936 256 K CB -0.301 32.192 32.500 -0.011 0.000 0.722 256 K HN 0.405 nan 8.250 nan 0.000 0.446 257 I N 0.903 121.429 120.570 -0.073 0.000 2.202 257 I HA -0.280 3.892 4.170 0.003 0.000 0.242 257 I C 2.121 178.180 176.117 -0.097 0.000 1.091 257 I CA 1.149 62.405 61.300 -0.074 0.000 1.368 257 I CB -0.235 37.708 38.000 -0.095 0.000 1.058 257 I HN 0.094 nan 8.210 nan 0.000 0.410 258 L N 0.576 121.678 121.223 -0.200 0.000 2.083 258 L HA -0.184 4.158 4.340 0.003 0.000 0.209 258 L C 2.841 179.616 176.870 -0.159 0.000 1.083 258 L CA 1.269 55.885 54.840 -0.372 0.000 0.752 258 L CB -0.734 41.019 42.059 -0.509 0.000 0.899 258 L HN 0.238 nan 8.230 nan 0.000 0.433 259 A N 0.088 122.850 122.820 -0.096 0.000 1.877 259 A HA -0.150 4.172 4.320 0.003 0.000 0.216 259 A C 2.557 180.111 177.584 -0.050 0.000 1.186 259 A CA 1.698 53.707 52.037 -0.046 0.000 0.620 259 A CB -0.734 18.250 19.000 -0.027 0.000 0.822 259 A HN 0.381 nan 8.150 nan 0.000 0.443 260 A N -0.088 122.711 122.820 -0.034 0.000 1.877 260 A HA 0.133 4.455 4.320 0.003 0.000 0.216 260 A C 2.520 180.101 177.584 -0.006 0.000 1.186 260 A CA 2.258 54.277 52.037 -0.031 0.000 0.620 260 A CB -1.085 17.907 19.000 -0.014 0.000 0.822 260 A HN 1.094 nan 8.150 nan 0.000 0.443 261 A N -0.373 122.493 122.820 0.076 0.000 1.933 261 A HA 0.205 4.527 4.320 0.003 0.000 0.218 261 A C 2.430 180.107 177.584 0.155 0.000 1.175 261 A CA 1.931 54.065 52.037 0.161 0.000 0.628 261 A CB -0.857 18.374 19.000 0.385 0.000 0.814 261 A HN 1.066 nan 8.150 nan 0.000 0.444 262 A N -0.539 122.409 122.820 0.213 0.000 2.014 262 A HA 0.314 4.636 4.320 0.003 0.000 0.218 262 A C 2.232 179.758 177.584 -0.098 0.000 1.163 262 A CA 1.563 53.679 52.037 0.131 0.000 0.652 262 A CB -0.578 18.534 19.000 0.186 0.000 0.808 262 A HN 0.988 nan 8.150 nan 0.000 0.449 263 A N -0.793 121.871 122.820 -0.259 0.000 2.218 263 A HA 0.091 4.413 4.320 0.003 0.000 0.209 263 A C 1.246 178.710 177.584 -0.199 0.000 1.168 263 A CA 0.713 52.415 52.037 -0.559 0.000 0.804 263 A CB -0.097 18.433 19.000 -0.784 0.000 0.834 263 A HN 0.465 nan 8.150 nan 0.000 0.482 264 N N 0.154 118.791 118.700 -0.106 0.000 2.197 264 N HA 0.132 4.874 4.740 0.003 0.000 0.228 264 N C -0.793 174.678 175.510 -0.065 0.000 1.212 264 N CA 0.009 53.023 53.050 -0.060 0.000 0.883 264 N CB 0.514 38.972 38.487 -0.048 0.000 1.107 264 N HN 0.401 nan 8.380 nan 0.000 0.519 265 N N -0.348 118.306 118.700 -0.076 0.000 2.774 265 N HA 0.258 5.000 4.740 0.003 0.000 0.264 265 N C -1.033 174.415 175.510 -0.102 0.000 1.415 265 N CA -0.251 52.736 53.050 -0.104 0.000 0.815 265 N CB 1.478 39.878 38.487 -0.146 0.000 1.514 265 N HN -0.276 nan 8.380 nan 0.000 0.523 266 T N 0.940 115.427 114.554 -0.112 0.000 2.910 266 T HA 0.260 4.611 4.350 0.003 0.000 0.323 266 T C 0.209 174.833 174.700 -0.126 0.000 1.091 266 T CA -0.400 61.641 62.100 -0.098 0.000 0.960 266 T CB 0.085 68.913 68.868 -0.067 0.000 1.024 266 T HN 0.134 nan 8.240 nan 0.000 0.509 267 V N 5.055 124.876 119.914 -0.154 0.000 2.479 267 V HA 0.053 4.175 4.120 0.003 0.000 0.281 267 V C 1.512 177.553 176.094 -0.088 0.000 1.031 267 V CA 0.046 62.228 62.300 -0.196 0.000 1.038 267 V CB 0.682 32.403 31.823 -0.169 0.000 0.981 267 V HN 0.831 nan 8.190 nan 0.000 0.478 268 V N 2.056 121.956 119.914 -0.024 0.000 3.660 268 V HA 0.759 4.881 4.120 0.003 0.000 0.276 268 V C 0.722 176.984 176.094 0.279 0.000 1.317 268 V CA 0.803 63.197 62.300 0.157 0.000 1.097 268 V CB -0.178 31.814 31.823 0.281 0.000 0.863 268 V HN 1.070 nan 8.190 nan 0.000 0.438 269 G N -0.361 108.485 108.800 0.075 0.000 2.316 269 G HA2 0.507 4.469 3.960 0.003 0.000 0.296 269 G HA3 0.507 4.469 3.960 0.003 0.000 0.296 269 G C -2.090 172.643 174.900 -0.279 0.000 1.399 269 G CA -0.124 44.998 45.100 0.037 0.000 0.833 269 G HN 0.776 nan 8.290 nan 0.000 0.565 270 L N 0.330 121.382 121.223 -0.285 0.000 2.591 270 L HA 0.691 5.033 4.340 0.003 0.000 0.257 270 L C -1.889 174.918 176.870 -0.104 0.000 0.935 270 L CA -0.828 53.847 54.840 -0.276 0.000 0.873 270 L CB 2.390 44.456 42.059 0.012 0.000 1.397 270 L HN 0.953 nan 8.230 nan 0.000 0.414 271 D N 3.935 124.310 120.400 -0.042 0.000 2.433 271 D HA 0.490 5.132 4.640 0.003 0.000 0.236 271 D C -1.422 174.930 176.300 0.087 0.000 1.026 271 D CA -0.544 53.551 54.000 0.159 0.000 0.884 271 D CB 2.313 43.304 40.800 0.318 0.000 1.384 271 D HN 0.425 nan 8.370 nan 0.000 0.477 272 L N 2.433 123.701 121.223 0.075 0.000 2.377 272 L HA 0.576 4.918 4.340 0.003 0.000 0.270 272 L C -1.044 175.849 176.870 0.037 0.000 0.991 272 L CA -0.740 54.130 54.840 0.050 0.000 0.851 272 L CB 0.633 42.718 42.059 0.043 0.000 1.218 272 L HN 0.640 nan 8.230 nan 0.000 0.420 273 V N 2.163 122.068 119.914 -0.014 0.000 3.113 273 V HA 0.731 4.853 4.120 0.003 0.000 0.316 273 V C 0.281 176.370 176.094 -0.008 0.000 1.125 273 V CA -0.551 61.725 62.300 -0.039 0.000 1.026 273 V CB 1.954 33.672 31.823 -0.175 0.000 1.080 273 V HN 0.743 nan 8.190 nan 0.000 0.444 274 E N -0.548 119.670 120.200 0.030 0.000 3.628 274 E HA -0.187 4.165 4.350 0.003 0.000 0.309 274 E C -0.134 176.513 176.600 0.079 0.000 0.839 274 E CA 0.915 57.355 56.400 0.068 0.000 1.123 274 E CB -1.038 28.718 29.700 0.093 0.000 1.568 274 E HN 0.764 nan 8.360 nan 0.000 0.440 275 L N 0.675 121.943 121.223 0.075 0.000 2.410 275 L HA 0.312 4.654 4.340 0.003 0.000 0.273 275 L C 0.234 177.151 176.870 0.079 0.000 1.152 275 L CA 0.529 55.418 54.840 0.081 0.000 0.855 275 L CB 0.550 42.658 42.059 0.082 0.000 1.129 275 L HN 0.135 nan 8.230 nan 0.000 0.463 276 A N 6.833 129.699 122.820 0.077 0.000 2.709 276 A HA 0.500 4.822 4.320 0.003 0.000 0.332 276 A C -1.999 175.636 177.584 0.084 0.000 1.241 276 A CA -1.253 50.832 52.037 0.080 0.000 0.782 276 A CB 0.652 19.681 19.000 0.049 0.000 1.109 276 A HN 0.612 nan 8.150 nan 0.000 0.472 277 P HA -0.204 nan 4.420 nan 0.000 0.216 277 P C 1.328 178.660 177.300 0.053 0.000 1.150 277 P CA 1.553 64.700 63.100 0.079 0.000 0.843 277 P CB 0.074 31.831 31.700 0.094 0.000 0.787 278 N N -0.013 118.734 118.700 0.079 0.000 2.453 278 N HA -0.110 4.632 4.740 0.003 0.000 0.183 278 N C 1.224 176.747 175.510 0.022 0.000 1.041 278 N CA 1.000 54.074 53.050 0.041 0.000 0.900 278 N CB -1.034 37.507 38.487 0.091 0.000 0.961 278 N HN 0.267 nan 8.380 nan 0.000 0.443 279 L N -0.490 120.748 121.223 0.025 0.000 2.607 279 L HA 0.223 4.565 4.340 0.003 0.000 0.228 279 L C -0.128 176.749 176.870 0.013 0.000 1.123 279 L CA 0.024 54.869 54.840 0.007 0.000 0.890 279 L CB 0.016 42.074 42.059 -0.002 0.000 1.103 279 L HN -0.046 nan 8.230 nan 0.000 0.468 280 D N 0.409 120.819 120.400 0.016 0.000 2.363 280 D HA 0.178 4.820 4.640 0.003 0.000 0.258 280 D C -1.817 174.487 176.300 0.006 0.000 1.259 280 D CA -1.636 52.373 54.000 0.014 0.000 0.921 280 D CB 1.481 42.294 40.800 0.021 0.000 1.201 280 D HN -0.160 nan 8.370 nan 0.000 0.524 281 P HA -0.060 nan 4.420 nan 0.000 0.234 281 P C 1.094 178.389 177.300 -0.007 0.000 1.167 281 P CA 0.648 63.743 63.100 -0.008 0.000 0.763 281 P CB 0.031 31.725 31.700 -0.010 0.000 0.835 282 T N -4.862 109.690 114.554 -0.003 0.000 3.067 282 T HA 0.206 4.558 4.350 0.003 0.000 0.261 282 T C 1.734 176.430 174.700 -0.006 0.000 1.110 282 T CA 0.922 63.019 62.100 -0.006 0.000 1.113 282 T CB -1.002 67.864 68.868 -0.004 0.000 0.917 282 T HN 0.199 nan 8.240 nan 0.000 0.499 283 G N 2.622 111.421 108.800 -0.002 0.000 2.189 283 G HA2 -0.426 3.536 3.960 0.003 0.000 0.267 283 G HA3 -0.426 3.536 3.960 0.003 0.000 0.267 283 G C 1.089 175.988 174.900 -0.002 0.000 0.975 283 G CA 0.785 45.885 45.100 0.000 0.000 0.644 283 G HN 0.834 nan 8.290 nan 0.000 0.537 284 R N 0.361 120.857 120.500 -0.007 0.000 2.115 284 R HA 0.097 4.438 4.340 0.003 0.000 0.230 284 R C 2.323 178.614 176.300 -0.014 0.000 1.111 284 R CA 1.865 57.955 56.100 -0.017 0.000 0.976 284 R CB -0.669 29.617 30.300 -0.023 0.000 0.870 284 R HN 0.302 nan 8.270 nan 0.000 0.445 285 S N 1.838 117.539 115.700 0.001 0.000 2.359 285 S HA -0.192 4.280 4.470 0.003 0.000 0.223 285 S C 1.840 176.448 174.600 0.013 0.000 1.039 285 S CA 1.846 60.051 58.200 0.008 0.000 1.042 285 S CB -0.246 62.971 63.200 0.029 0.000 0.915 285 S HN 0.641 nan 8.310 nan 0.000 0.439 286 E N 1.506 121.722 120.200 0.026 0.000 2.106 286 E HA -0.084 4.268 4.350 0.003 0.000 0.192 286 E C 2.107 178.728 176.600 0.034 0.000 0.984 286 E CA 0.772 57.197 56.400 0.043 0.000 0.806 286 E CB -0.647 29.084 29.700 0.053 0.000 0.750 286 E HN 0.446 nan 8.360 nan 0.000 0.458 287 L N 0.096 121.325 121.223 0.010 0.000 2.017 287 L HA -0.184 4.158 4.340 0.003 0.000 0.208 287 L C 2.620 179.477 176.870 -0.021 0.000 1.073 287 L CA 0.818 55.653 54.840 -0.008 0.000 0.745 287 L CB -0.379 41.665 42.059 -0.025 0.000 0.894 287 L HN 0.105 nan 8.230 nan 0.000 0.432 288 L N -1.486 119.714 121.223 -0.038 0.000 2.156 288 L HA -0.148 4.193 4.340 0.003 0.000 0.208 288 L C 2.324 179.220 176.870 0.044 0.000 1.095 288 L CA 1.503 56.314 54.840 -0.049 0.000 0.770 288 L CB -0.482 41.526 42.059 -0.085 0.000 0.914 288 L HN 0.221 nan 8.230 nan 0.000 0.439 289 M N -1.260 118.350 119.600 0.016 0.000 2.349 289 M HA 0.040 4.522 4.480 0.003 0.000 0.266 289 M C 2.144 178.502 176.300 0.096 0.000 1.076 289 M CA 1.194 56.510 55.300 0.026 0.000 1.126 289 M CB -0.442 32.172 32.600 0.023 0.000 1.392 289 M HN 0.190 nan 8.290 nan 0.000 0.440 290 A N -0.486 122.400 122.820 0.109 0.000 1.929 290 A HA -0.143 4.179 4.320 0.003 0.000 0.216 290 A C 2.262 179.922 177.584 0.127 0.000 1.176 290 A CA 1.619 53.759 52.037 0.171 0.000 0.628 290 A CB -0.618 18.454 19.000 0.119 0.000 0.816 290 A HN 0.511 nan 8.150 nan 0.000 0.444 291 R N -0.667 119.875 120.500 0.069 0.000 2.092 291 R HA -0.100 4.242 4.340 0.003 0.000 0.231 291 R C 1.979 178.348 176.300 0.115 0.000 1.119 291 R CA 1.517 57.639 56.100 0.036 0.000 0.970 291 R CB -0.411 29.872 30.300 -0.029 0.000 0.864 291 R HN 0.405 nan 8.270 nan 0.000 0.440 292 L N 0.674 122.006 121.223 0.181 0.000 2.012 292 L HA -0.164 4.178 4.340 0.003 0.000 0.210 292 L C 2.149 179.056 176.870 0.061 0.000 1.073 292 L CA 1.553 56.439 54.840 0.076 0.000 0.748 292 L CB -0.356 41.666 42.059 -0.062 0.000 0.891 292 L HN 0.013 nan 8.230 nan 0.000 0.431 293 V N -0.639 119.354 119.914 0.130 0.000 2.295 293 V HA -0.331 3.791 4.120 0.003 0.000 0.246 293 V C 2.585 178.821 176.094 0.237 0.000 1.049 293 V CA 1.971 64.387 62.300 0.195 0.000 1.024 293 V CB -0.624 31.393 31.823 0.322 0.000 0.648 293 V HN 0.414 nan 8.190 nan 0.000 0.447 294 M N -0.412 119.318 119.600 0.216 0.000 2.117 294 M HA -0.168 4.314 4.480 0.003 0.000 0.262 294 M C 2.192 178.528 176.300 0.059 0.000 1.065 294 M CA 1.727 57.128 55.300 0.169 0.000 1.114 294 M CB -1.254 31.370 32.600 0.041 0.000 1.361 294 M HN 0.517 nan 8.290 nan 0.000 0.408 295 E N -0.279 119.907 120.200 -0.024 0.000 2.106 295 E HA -0.138 4.213 4.350 0.003 0.000 0.192 295 E C 1.681 178.308 176.600 0.045 0.000 0.984 295 E CA 1.558 57.934 56.400 -0.040 0.000 0.806 295 E CB 0.200 29.897 29.700 -0.005 0.000 0.750 295 E HN 0.418 nan 8.360 nan 0.000 0.458 296 T N 1.364 115.950 114.554 0.054 0.000 2.746 296 T HA -0.116 4.236 4.350 0.003 0.000 0.267 296 T C 1.829 176.630 174.700 0.169 0.000 1.039 296 T CA 1.012 63.144 62.100 0.052 0.000 1.142 296 T CB -0.139 68.718 68.868 -0.017 0.000 0.866 296 T HN 0.165 nan 8.240 nan 0.000 0.444 297 L N 0.359 121.728 121.223 0.244 0.000 2.083 297 L HA -0.124 4.218 4.340 0.003 0.000 0.209 297 L C 2.897 180.016 176.870 0.415 0.000 1.083 297 L CA 0.848 55.919 54.840 0.385 0.000 0.752 297 L CB -0.751 41.579 42.059 0.450 0.000 0.899 297 L HN 0.384 nan 8.230 nan 0.000 0.433 298 C N -0.138 119.340 119.300 0.297 0.000 2.413 298 C HA -0.139 4.323 4.460 0.003 0.000 0.276 298 C C 2.777 177.933 174.990 0.277 0.000 1.236 298 C CA 0.622 59.806 59.018 0.276 0.000 1.735 298 C CB -0.672 27.165 27.740 0.162 0.000 2.031 298 C HN 0.507 nan 8.230 nan 0.000 0.474 299 E N 0.480 120.814 120.200 0.225 0.000 2.077 299 E HA -0.136 4.216 4.350 0.003 0.000 0.193 299 E C 2.297 179.065 176.600 0.280 0.000 0.989 299 E CA 1.021 57.557 56.400 0.227 0.000 0.800 299 E CB -0.701 29.071 29.700 0.120 0.000 0.746 299 E HN 0.506 nan 8.360 nan 0.000 0.452 300 V N 0.802 120.864 119.914 0.247 0.000 2.233 300 V HA -0.240 3.882 4.120 0.003 0.000 0.247 300 V C 2.063 178.206 176.094 0.081 0.000 1.050 300 V CA 1.781 64.170 62.300 0.148 0.000 1.010 300 V CB -0.625 31.261 31.823 0.104 0.000 0.637 300 V HN 0.136 nan 8.190 nan 0.000 0.444 301 F N 0.062 120.105 119.950 0.154 0.000 2.771 301 F HA -0.015 4.513 4.527 0.003 0.000 0.299 301 F C 1.768 177.627 175.800 0.100 0.000 1.177 301 F CA 0.798 58.867 58.000 0.115 0.000 1.450 301 F CB -0.395 38.663 39.000 0.096 0.000 1.114 301 F HN 0.200 nan 8.300 nan 0.000 0.587 302 D N -1.668 118.888 120.400 0.261 0.000 2.349 302 D HA -0.007 4.635 4.640 0.003 0.000 0.215 302 D C 0.282 176.416 176.300 -0.277 0.000 1.016 302 D CA 0.850 54.873 54.000 0.039 0.000 0.870 302 D CB -0.106 40.721 40.800 0.045 0.000 0.917 302 D HN 0.296 nan 8.370 nan 0.000 0.524 303 H N -1.346 117.750 119.070 0.043 0.000 2.779 303 H HA 0.324 4.881 4.556 0.003 0.000 0.230 303 H C -0.783 174.526 175.328 -0.031 0.000 1.365 303 H CA -0.392 55.662 56.048 0.011 0.000 1.086 303 H CB 0.276 30.045 29.762 0.012 0.000 2.038 303 H HN -0.228 nan 8.280 nan 0.000 0.558 304 V N 2.145 122.077 119.914 0.029 0.000 2.407 304 V HA 0.284 4.406 4.120 0.003 0.000 0.278 304 V C -0.179 175.910 176.094 -0.009 0.000 1.037 304 V CA -0.470 61.807 62.300 -0.037 0.000 0.900 304 V CB 0.928 32.689 31.823 -0.103 0.000 0.983 304 V HN 0.215 nan 8.190 nan 0.000 0.459 305 L N 0.000 121.214 121.223 -0.015 0.000 2.949 305 L HA 0.000 4.342 4.340 0.003 0.000 0.249 305 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 305 L CB 0.000 42.059 42.059 0.000 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502