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 1wog_1_F 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 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.849 174.900 -0.085 0.000 0.946 3 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 4 P HA 0.586 nan 4.420 nan 0.000 0.268 4 P C -0.247 176.959 177.300 -0.156 0.000 1.208 4 P CA -0.038 62.994 63.100 -0.113 0.000 0.777 4 P CB 1.308 32.942 31.700 -0.110 0.000 0.875 5 A N 1.738 124.469 122.820 -0.148 0.000 2.355 5 A HA 0.433 4.752 4.320 -0.003 0.000 0.324 5 A C 0.039 177.525 177.584 -0.163 0.000 1.117 5 A CA -0.731 51.209 52.037 -0.162 0.000 0.785 5 A CB 0.586 19.517 19.000 -0.114 0.000 1.254 5 A HN 0.704 nan 8.150 nan 0.000 0.453 6 H N 1.280 120.272 119.070 -0.129 0.000 2.871 6 H HA 0.134 4.688 4.556 -0.003 0.000 0.355 6 H C 0.251 175.440 175.328 -0.233 0.000 1.092 6 H CA 0.322 56.267 56.048 -0.172 0.000 1.420 6 H CB 0.627 30.295 29.762 -0.157 0.000 1.400 6 H HN 0.370 nan 8.280 nan 0.000 0.604 7 L N 3.774 124.870 121.223 -0.213 0.000 2.479 7 L HA 0.089 4.428 4.340 -0.003 0.000 0.249 7 L C -0.926 175.698 176.870 -0.410 0.000 1.178 7 L CA -1.592 53.009 54.840 -0.399 0.000 0.811 7 L CB 0.057 41.641 42.059 -0.793 0.000 1.187 7 L HN 0.425 nan 8.230 nan 0.000 0.480 8 P HA -0.176 nan 4.420 nan 0.000 0.216 8 P C 1.002 178.221 177.300 -0.136 0.000 1.150 8 P CA 1.568 64.568 63.100 -0.166 0.000 0.837 8 P CB -0.021 31.646 31.700 -0.056 0.000 0.786 9 Y N -2.249 118.025 120.300 -0.044 0.000 2.578 9 Y HA 0.421 4.970 4.550 -0.002 0.000 0.297 9 Y C 0.998 176.846 175.900 -0.087 0.000 1.176 9 Y CA -0.621 57.446 58.100 -0.055 0.000 1.315 9 Y CB -0.901 37.537 38.460 -0.037 0.000 1.031 9 Y HN -0.249 nan 8.280 nan 0.000 0.524 10 G N -0.319 108.315 108.800 -0.276 0.000 2.432 10 G HA2 0.560 4.518 3.960 -0.003 0.000 0.331 10 G HA3 0.560 4.518 3.960 -0.003 0.000 0.331 10 G C -0.138 174.367 174.900 -0.658 0.000 1.170 10 G CA -0.370 44.520 45.100 -0.349 0.000 0.943 10 G HN 0.807 nan 8.290 nan 0.000 0.483 11 G N -0.462 107.831 108.800 -0.845 0.000 2.746 11 G HA2 0.014 3.972 3.960 -0.003 0.000 0.685 11 G HA3 0.014 3.972 3.960 -0.003 0.000 0.685 11 G C -0.339 174.401 174.900 -0.267 0.000 1.350 11 G CA -0.618 44.072 45.100 -0.683 0.000 0.837 11 G HN 0.803 nan 8.290 nan 0.000 0.564 12 I N 2.127 122.605 120.570 -0.153 0.000 2.471 12 I HA 0.242 4.410 4.170 -0.003 0.000 0.286 12 I C -1.244 174.833 176.117 -0.068 0.000 1.079 12 I CA -2.085 59.168 61.300 -0.079 0.000 1.398 12 I CB 0.650 38.625 38.000 -0.042 0.000 1.403 12 I HN 0.358 nan 8.210 nan 0.000 0.530 13 P HA 0.136 nan 4.420 nan 0.000 0.268 13 P C -0.344 176.961 177.300 0.007 0.000 1.541 13 P CA -0.151 62.933 63.100 -0.027 0.000 1.093 13 P CB -0.128 31.566 31.700 -0.010 0.000 1.551 14 T N 0.045 114.599 114.554 0.000 0.000 2.952 14 T HA 0.432 4.780 4.350 -0.003 0.000 0.286 14 T C -0.159 174.581 174.700 0.067 0.000 1.024 14 T CA -0.915 61.212 62.100 0.045 0.000 1.029 14 T CB 0.910 69.790 68.868 0.021 0.000 1.094 14 T HN 0.055 nan 8.240 nan 0.000 0.515 15 F N 2.346 122.297 119.950 0.002 0.000 2.571 15 F HA 0.372 4.897 4.527 -0.003 0.000 0.384 15 F C 1.357 177.145 175.800 -0.021 0.000 1.058 15 F CA 0.333 58.343 58.000 0.017 0.000 1.200 15 F CB -0.584 38.454 39.000 0.062 0.000 1.077 15 F HN 1.146 nan 8.300 nan 0.000 0.558 16 A N 4.746 127.177 122.820 -0.647 0.000 2.826 16 A HA -0.319 3.999 4.320 -0.003 0.000 0.274 16 A C 1.377 178.763 177.584 -0.330 0.000 1.443 16 A CA 1.299 53.000 52.037 -0.559 0.000 0.833 16 A CB -2.152 16.411 19.000 -0.728 0.000 1.023 16 A HN 1.011 nan 8.150 nan 0.000 0.600 17 R N -4.142 116.234 120.500 -0.206 0.000 3.758 17 R HA -0.243 4.095 4.340 -0.003 0.000 0.299 17 R C 0.580 176.827 176.300 -0.089 0.000 1.182 17 R CA 0.976 57.000 56.100 -0.127 0.000 0.809 17 R CB -2.362 27.857 30.300 -0.135 0.000 1.249 17 R HN 2.074 nan 8.270 nan 0.000 0.497 18 A N 1.600 124.389 122.820 -0.053 0.000 2.386 18 A HA 0.461 4.779 4.320 -0.003 0.000 0.248 18 A C -1.714 175.867 177.584 -0.005 0.000 1.082 18 A CA -0.987 51.055 52.037 0.008 0.000 0.789 18 A CB 0.109 19.185 19.000 0.125 0.000 1.025 18 A HN 0.050 nan 8.150 nan 0.000 0.490 19 P HA 0.180 nan 4.420 nan 0.000 0.271 19 P C -0.639 176.610 177.300 -0.085 0.000 1.218 19 P CA -0.221 62.855 63.100 -0.040 0.000 0.780 19 P CB 0.601 32.282 31.700 -0.033 0.000 0.901 20 L N 4.837 126.011 121.223 -0.081 0.000 2.349 20 L HA 0.385 4.723 4.340 -0.003 0.000 0.275 20 L C -0.196 176.571 176.870 -0.173 0.000 1.115 20 L CA -0.156 54.619 54.840 -0.109 0.000 0.820 20 L CB 0.771 42.796 42.059 -0.058 0.000 1.135 20 L HN 0.345 nan 8.230 nan 0.000 0.445 21 V N 1.760 121.511 119.914 -0.272 0.000 3.181 21 V HA 0.645 4.764 4.120 -0.003 0.000 0.308 21 V C -1.025 174.938 176.094 -0.218 0.000 1.214 21 V CA -0.990 61.094 62.300 -0.360 0.000 1.053 21 V CB 1.969 33.213 31.823 -0.965 0.000 1.069 21 V HN 0.725 nan 8.190 nan 0.000 0.441 22 Q N 1.300 121.068 119.800 -0.055 0.000 2.230 22 Q HA 0.460 4.799 4.340 -0.003 0.000 0.253 22 Q C -2.116 174.051 176.000 0.279 0.000 0.919 22 Q CA -2.198 53.658 55.803 0.088 0.000 0.908 22 Q CB 1.674 30.479 28.738 0.111 0.000 1.245 22 Q HN 0.533 nan 8.270 nan 0.000 0.437 23 P HA -0.187 nan 4.420 nan 0.000 0.217 23 P C 0.390 177.888 177.300 0.329 0.000 1.151 23 P CA 1.577 64.880 63.100 0.339 0.000 0.849 23 P CB 0.282 32.100 31.700 0.195 0.000 0.787 24 D N -1.694 118.837 120.400 0.218 0.000 2.427 24 D HA 0.118 4.756 4.640 -0.003 0.000 0.224 24 D C 0.837 177.218 176.300 0.135 0.000 1.157 24 D CA -0.229 53.845 54.000 0.123 0.000 0.828 24 D CB -0.442 40.399 40.800 0.070 0.000 0.974 24 D HN -0.018 nan 8.370 nan 0.000 0.498 25 G N 0.133 109.108 108.800 0.291 0.000 2.588 25 G HA2 0.190 4.148 3.960 -0.003 0.000 0.281 25 G HA3 0.190 4.148 3.960 -0.003 0.000 0.281 25 G C -0.571 174.439 174.900 0.182 0.000 1.236 25 G CA -0.606 44.673 45.100 0.299 0.000 0.969 25 G HN 0.111 nan 8.290 nan 0.000 0.504 26 D N 0.674 121.183 120.400 0.182 0.000 2.522 26 D HA 0.280 4.919 4.640 -0.003 0.000 0.218 26 D C 0.024 176.424 176.300 0.167 0.000 1.149 26 D CA -0.629 53.413 54.000 0.069 0.000 0.981 26 D CB -0.087 40.748 40.800 0.059 0.000 1.041 26 D HN 0.412 nan 8.370 nan 0.000 0.518 27 W N 1.489 122.797 121.300 0.013 0.000 3.042 27 W HA 0.588 5.246 4.660 -0.002 0.000 0.342 27 W C -1.610 174.917 176.519 0.013 0.000 1.240 27 W CA -0.963 56.391 57.345 0.015 0.000 1.166 27 W CB 0.689 30.162 29.460 0.021 0.000 1.469 27 W HN 0.042 nan 8.180 nan 0.000 0.579 28 Q N 1.003 120.958 119.800 0.259 0.000 2.320 28 Q HA 0.674 5.012 4.340 -0.003 0.000 0.272 28 Q C -1.195 174.987 176.000 0.303 0.000 1.023 28 Q CA -0.548 55.307 55.803 0.086 0.000 0.855 28 Q CB 2.902 31.631 28.738 -0.015 0.000 1.367 28 Q HN 0.696 nan 8.270 nan 0.000 0.406 29 A N 1.088 124.085 122.820 0.294 0.000 2.612 29 A HA 0.460 4.778 4.320 -0.003 0.000 0.293 29 A C -0.593 177.060 177.584 0.116 0.000 1.075 29 A CA -0.603 51.566 52.037 0.221 0.000 0.680 29 A CB 1.225 20.390 19.000 0.276 0.000 1.279 29 A HN 0.729 nan 8.150 nan 0.000 0.411 30 D N -0.313 120.093 120.400 0.010 0.000 2.144 30 D HA 0.030 4.668 4.640 -0.003 0.000 0.200 30 D C 0.432 176.725 176.300 -0.012 0.000 0.978 30 D CA 1.876 55.881 54.000 0.008 0.000 0.833 30 D CB 0.147 40.864 40.800 -0.139 0.000 0.961 30 D HN 0.248 nan 8.370 nan 0.000 0.470 31 V N 0.071 119.828 119.914 -0.262 0.000 2.709 31 V HA 0.688 4.807 4.120 -0.003 0.000 0.308 31 V C -0.601 175.413 176.094 -0.134 0.000 1.062 31 V CA -0.952 61.170 62.300 -0.297 0.000 0.901 31 V CB 2.044 33.356 31.823 -0.852 0.000 1.003 31 V HN 0.126 nan 8.190 nan 0.000 0.425 32 A N 3.210 126.027 122.820 -0.006 0.000 2.398 32 A HA 0.956 5.275 4.320 -0.003 0.000 0.301 32 A C -0.396 177.173 177.584 -0.026 0.000 1.041 32 A CA -0.213 51.854 52.037 0.051 0.000 0.711 32 A CB 1.685 20.833 19.000 0.247 0.000 1.240 32 A HN 1.405 nan 8.150 nan 0.000 0.420 33 A N 1.274 124.078 122.820 -0.026 0.000 2.312 33 A HA 0.819 5.137 4.320 -0.003 0.000 0.328 33 A C -0.922 176.640 177.584 -0.037 0.000 1.158 33 A CA -0.442 51.520 52.037 -0.126 0.000 0.821 33 A CB 0.960 19.822 19.000 -0.231 0.000 1.170 33 A HN 1.853 nan 8.150 nan 0.000 0.490 34 L N 1.592 122.818 121.223 0.005 0.000 2.470 34 L HA 0.711 5.050 4.340 -0.003 0.000 0.268 34 L C 0.130 177.096 176.870 0.159 0.000 0.964 34 L CA 0.127 55.051 54.840 0.139 0.000 0.839 34 L CB 1.827 44.071 42.059 0.309 0.000 1.276 34 L HN 0.850 nan 8.230 nan 0.000 0.403 35 G N 3.193 112.061 108.800 0.113 0.000 2.425 35 G HA2 0.584 4.543 3.960 -0.003 0.000 0.302 35 G HA3 0.584 4.543 3.960 -0.003 0.000 0.302 35 G C -1.244 173.724 174.900 0.112 0.000 1.159 35 G CA -0.482 44.682 45.100 0.106 0.000 0.865 35 G HN 0.556 nan 8.290 nan 0.000 0.515 36 V N 2.915 122.894 119.914 0.109 0.000 2.465 36 V HA 0.252 4.370 4.120 -0.003 0.000 0.263 36 V C -2.112 174.055 176.094 0.123 0.000 0.981 36 V CA -1.180 61.180 62.300 0.099 0.000 0.838 36 V CB 1.756 33.620 31.823 0.068 0.000 1.068 36 V HN 0.717 nan 8.190 nan 0.000 0.458 37 P HA 0.137 nan 4.420 nan 0.000 0.226 37 P C -0.655 176.699 177.300 0.090 0.000 1.783 37 P CA 0.164 63.304 63.100 0.068 0.000 0.980 37 P CB -0.290 31.432 31.700 0.035 0.000 1.967 38 F N 3.300 123.228 119.950 -0.037 0.000 2.460 38 F HA 0.332 4.858 4.527 -0.003 0.000 0.341 38 F C -0.048 175.734 175.800 -0.031 0.000 1.130 38 F CA -0.648 57.332 58.000 -0.033 0.000 0.962 38 F CB 1.692 40.691 39.000 -0.001 0.000 1.171 38 F HN -0.068 nan 8.300 nan 0.000 0.436 39 D N 4.656 124.848 120.400 -0.347 0.000 2.594 39 D HA 0.022 4.660 4.640 -0.003 0.000 0.256 39 D C 0.938 177.057 176.300 -0.303 0.000 1.393 39 D CA 0.090 53.966 54.000 -0.206 0.000 0.797 39 D CB -0.930 39.778 40.800 -0.153 0.000 1.110 39 D HN 0.553 nan 8.370 nan 0.000 0.495 40 I N -3.300 116.894 120.570 -0.626 0.000 3.564 40 I HA 0.395 4.563 4.170 -0.003 0.000 0.294 40 I C 1.558 177.577 176.117 -0.164 0.000 1.289 40 I CA 0.248 61.307 61.300 -0.401 0.000 1.325 40 I CB 0.171 37.886 38.000 -0.475 0.000 1.039 40 I HN 0.029 nan 8.210 nan 0.000 0.474 41 A N 1.608 124.415 122.820 -0.022 0.000 2.220 41 A HA 0.360 4.678 4.320 -0.003 0.000 0.211 41 A C 1.068 178.727 177.584 0.124 0.000 1.176 41 A CA -0.176 51.967 52.037 0.176 0.000 0.834 41 A CB -0.387 18.866 19.000 0.422 0.000 0.868 41 A HN 0.507 nan 8.150 nan 0.000 0.488 42 L N -3.348 117.923 121.223 0.081 0.000 2.453 42 L HA 0.702 5.040 4.340 -0.003 0.000 0.261 42 L C 0.886 177.800 176.870 0.072 0.000 1.179 42 L CA 0.540 55.427 54.840 0.079 0.000 0.813 42 L CB 0.217 42.319 42.059 0.072 0.000 1.110 42 L HN -0.033 nan 8.230 nan 0.000 0.466 43 G N -0.350 108.501 108.800 0.084 0.000 3.434 43 G HA2 0.224 4.183 3.960 -0.003 0.000 0.258 43 G HA3 0.224 4.183 3.960 -0.003 0.000 0.258 43 G C 0.171 175.184 174.900 0.188 0.000 1.128 43 G CA 0.143 45.298 45.100 0.092 0.000 0.792 43 G HN 0.718 nan 8.290 nan 0.000 0.539 44 F N -0.336 119.611 119.950 -0.006 0.000 1.964 44 F HA 0.469 4.995 4.527 -0.002 0.000 0.217 44 F C -0.143 175.661 175.800 0.007 0.000 1.267 44 F CA -1.004 56.996 58.000 0.001 0.000 1.271 44 F CB 0.637 39.639 39.000 0.003 0.000 1.937 44 F HN -0.248 nan 8.300 nan 0.000 0.147 45 R N 2.518 122.839 120.500 -0.298 0.000 2.229 45 R HA 0.342 4.681 4.340 -0.003 0.000 0.332 45 R C -2.584 173.635 176.300 -0.136 0.000 0.989 45 R CA -1.800 54.080 56.100 -0.368 0.000 0.842 45 R CB 0.978 30.907 30.300 -0.618 0.000 1.119 45 R HN 0.130 nan 8.270 nan 0.000 0.456 46 P HA 0.158 nan 4.420 nan 0.000 0.275 46 P C 0.347 177.631 177.300 -0.026 0.000 1.266 46 P CA 0.001 63.064 63.100 -0.061 0.000 0.793 46 P CB 1.129 32.787 31.700 -0.069 0.000 1.074 47 G N -1.282 107.489 108.800 -0.049 0.000 3.033 47 G HA2 -0.094 3.865 3.960 -0.003 0.000 0.208 47 G HA3 -0.094 3.865 3.960 -0.003 0.000 0.208 47 G C 1.090 175.991 174.900 0.001 0.000 1.006 47 G CA 0.462 45.602 45.100 0.067 0.000 0.808 47 G HN 0.630 nan 8.290 nan 0.000 0.499 48 A N 1.547 124.342 122.820 -0.041 0.000 2.125 48 A HA 0.060 4.379 4.320 -0.003 0.000 0.219 48 A C 2.230 179.769 177.584 -0.074 0.000 1.156 48 A CA 2.031 54.062 52.037 -0.009 0.000 0.671 48 A CB -0.549 18.465 19.000 0.023 0.000 0.794 48 A HN 0.700 nan 8.150 nan 0.000 0.459 49 R N -1.377 118.957 120.500 -0.276 0.000 2.189 49 R HA -0.067 4.271 4.340 -0.003 0.000 0.223 49 R C 0.690 176.829 176.300 -0.269 0.000 1.092 49 R CA 1.416 57.320 56.100 -0.327 0.000 0.989 49 R CB -0.615 29.368 30.300 -0.527 0.000 0.876 49 R HN 0.449 nan 8.270 nan 0.000 0.457 50 F N 1.114 121.082 119.950 0.030 0.000 2.776 50 F HA 0.375 4.901 4.527 -0.002 0.000 0.300 50 F C 2.430 178.256 175.800 0.043 0.000 1.116 50 F CA -0.117 57.902 58.000 0.031 0.000 1.375 50 F CB -0.109 38.902 39.000 0.019 0.000 1.109 50 F HN 0.080 nan 8.300 nan 0.000 0.585 51 A N 1.042 123.968 122.820 0.177 0.000 1.902 51 A HA -0.075 4.244 4.320 -0.003 0.000 0.217 51 A C -0.117 177.547 177.584 0.134 0.000 1.181 51 A CA 1.393 53.515 52.037 0.143 0.000 0.623 51 A CB -1.796 17.268 19.000 0.108 0.000 0.818 51 A HN 0.192 nan 8.150 nan 0.000 0.443 52 P HA -0.178 nan 4.420 nan 0.000 0.215 52 P C 1.747 179.129 177.300 0.136 0.000 1.153 52 P CA 1.571 64.741 63.100 0.117 0.000 0.853 52 P CB -0.089 31.671 31.700 0.100 0.000 0.788 53 R N -0.349 120.234 120.500 0.138 0.000 2.092 53 R HA -0.040 4.298 4.340 -0.003 0.000 0.231 53 R C 2.075 178.445 176.300 0.117 0.000 1.119 53 R CA 1.458 57.634 56.100 0.126 0.000 0.970 53 R CB -0.753 29.625 30.300 0.129 0.000 0.864 53 R HN 0.054 nan 8.270 nan 0.000 0.440 54 A N 0.751 123.645 122.820 0.124 0.000 1.930 54 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 54 A C 2.099 179.748 177.584 0.108 0.000 1.175 54 A CA 0.968 53.065 52.037 0.099 0.000 0.627 54 A CB -0.386 18.674 19.000 0.100 0.000 0.815 54 A HN 0.329 nan 8.150 nan 0.000 0.443 55 L N -1.141 120.170 121.223 0.147 0.000 2.093 55 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 55 L C 2.855 179.875 176.870 0.251 0.000 1.085 55 L CA 1.133 56.095 54.840 0.204 0.000 0.755 55 L CB -0.400 41.801 42.059 0.237 0.000 0.904 55 L HN 0.339 nan 8.230 nan 0.000 0.435 56 R N 0.038 120.687 120.500 0.249 0.000 2.073 56 R HA -0.167 4.171 4.340 -0.003 0.000 0.234 56 R C 2.182 178.520 176.300 0.063 0.000 1.134 56 R CA 1.543 57.775 56.100 0.220 0.000 0.952 56 R CB -0.307 30.104 30.300 0.185 0.000 0.850 56 R HN 0.453 nan 8.270 nan 0.000 0.433 57 E N 0.495 120.729 120.200 0.057 0.000 2.058 57 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 57 E C 2.009 178.607 176.600 -0.004 0.000 0.997 57 E CA 1.259 57.669 56.400 0.016 0.000 0.801 57 E CB -0.140 29.575 29.700 0.025 0.000 0.746 57 E HN 0.358 nan 8.360 nan 0.000 0.450 58 A N 1.498 124.328 122.820 0.016 0.000 2.015 58 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 58 A C 2.275 179.833 177.584 -0.044 0.000 1.163 58 A CA 1.547 53.585 52.037 0.001 0.000 0.646 58 A CB -0.516 18.502 19.000 0.029 0.000 0.806 58 A HN 0.308 nan 8.150 nan 0.000 0.448 59 S N -0.010 115.632 115.700 -0.096 0.000 2.474 59 S HA -0.005 4.463 4.470 -0.003 0.000 0.235 59 S C 1.585 176.046 174.600 -0.232 0.000 0.997 59 S CA 0.990 59.032 58.200 -0.263 0.000 0.949 59 S CB -0.682 62.103 63.200 -0.692 0.000 0.766 59 S HN 0.487 nan 8.310 nan 0.000 0.517 60 L N 0.302 121.432 121.223 -0.155 0.000 2.456 60 L HA 0.109 4.448 4.340 -0.003 0.000 0.224 60 L C 2.674 179.479 176.870 -0.108 0.000 1.148 60 L CA 0.587 55.343 54.840 -0.139 0.000 0.825 60 L CB -0.399 41.594 42.059 -0.110 0.000 0.937 60 L HN 0.287 nan 8.230 nan 0.000 0.450 61 R N -0.799 119.655 120.500 -0.078 0.000 2.300 61 R HA 0.141 4.479 4.340 -0.003 0.000 0.199 61 R C 0.430 176.728 176.300 -0.003 0.000 0.920 61 R CA 0.204 56.279 56.100 -0.042 0.000 1.046 61 R CB 0.456 30.739 30.300 -0.028 0.000 0.984 61 R HN 0.117 nan 8.270 nan 0.000 0.493 62 S N 0.946 116.639 115.700 -0.010 0.000 2.272 62 S HA 0.220 4.688 4.470 -0.003 0.000 0.207 62 S C -0.304 174.334 174.600 0.063 0.000 1.336 62 S CA -0.412 57.882 58.200 0.155 0.000 1.259 62 S CB 1.288 64.556 63.200 0.114 0.000 1.130 62 S HN -0.148 nan 8.310 nan 0.000 0.444 63 V N 5.096 124.910 119.914 -0.167 0.000 2.432 63 V HA 0.312 4.430 4.120 -0.003 0.000 0.271 63 V C -1.636 174.030 176.094 -0.714 0.000 1.046 63 V CA -1.705 60.369 62.300 -0.376 0.000 0.945 63 V CB 0.635 32.275 31.823 -0.305 0.000 0.992 63 V HN 0.404 nan 8.190 nan 0.000 0.471 64 P HA 0.348 nan 4.420 nan 0.000 0.274 64 P C -2.523 174.427 177.300 -0.583 0.000 1.246 64 P CA -1.192 61.338 63.100 -0.950 0.000 0.795 64 P CB 0.311 31.716 31.700 -0.491 0.000 1.006 65 P HA 0.369 nan 4.420 nan 0.000 0.282 65 P C -1.128 175.797 177.300 -0.626 0.000 1.287 65 P CA -0.223 62.639 63.100 -0.395 0.000 0.792 65 P CB 0.536 32.155 31.700 -0.136 0.000 1.163 66 F N -1.352 118.590 119.950 -0.014 0.000 2.477 66 F HA 0.297 4.822 4.527 -0.003 0.000 0.335 66 F C 0.469 176.270 175.800 0.002 0.000 1.130 66 F CA -0.446 57.548 58.000 -0.010 0.000 0.948 66 F CB 1.744 40.745 39.000 0.002 0.000 1.154 66 F HN -0.027 nan 8.300 nan 0.000 0.439 67 T N 2.731 117.371 114.554 0.144 0.000 2.753 67 T HA 0.476 4.824 4.350 -0.003 0.000 0.297 67 T C 0.610 175.368 174.700 0.098 0.000 0.981 67 T CA -0.673 61.482 62.100 0.092 0.000 0.956 67 T CB 0.925 69.817 68.868 0.041 0.000 0.936 67 T HN 0.817 nan 8.240 nan 0.000 0.463 68 G N 1.464 110.318 108.800 0.091 0.000 2.653 68 G HA2 0.338 4.296 3.960 -0.003 0.000 0.265 68 G HA3 0.338 4.296 3.960 -0.003 0.000 0.265 68 G C 1.108 176.036 174.900 0.047 0.000 1.237 68 G CA -0.596 44.545 45.100 0.068 0.000 0.946 68 G HN 0.646 nan 8.290 nan 0.000 0.522 69 L N -0.076 121.169 121.223 0.036 0.000 2.083 69 L HA -0.062 4.277 4.340 -0.003 0.000 0.209 69 L C 2.317 179.202 176.870 0.026 0.000 1.083 69 L CA 2.592 57.448 54.840 0.026 0.000 0.752 69 L CB -0.570 41.502 42.059 0.020 0.000 0.899 69 L HN 0.675 nan 8.230 nan 0.000 0.433 70 D N -1.425 118.992 120.400 0.030 0.000 2.378 70 D HA 0.091 4.729 4.640 -0.003 0.000 0.227 70 D C 1.674 177.991 176.300 0.028 0.000 1.012 70 D CA 0.797 54.813 54.000 0.028 0.000 0.905 70 D CB -0.397 40.422 40.800 0.032 0.000 0.895 70 D HN 0.427 nan 8.370 nan 0.000 0.532 71 G N -0.301 108.517 108.800 0.030 0.000 2.195 71 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.246 71 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.246 71 G C 0.214 175.133 174.900 0.032 0.000 0.984 71 G CA 0.119 45.235 45.100 0.027 0.000 0.633 71 G HN 0.473 nan 8.290 nan 0.000 0.525 72 K N 0.976 121.400 120.400 0.040 0.000 2.237 72 K HA 0.531 4.849 4.320 -0.003 0.000 0.270 72 K C -0.231 176.404 176.600 0.059 0.000 1.015 72 K CA 0.223 56.537 56.287 0.044 0.000 0.949 72 K CB 0.872 33.401 32.500 0.048 0.000 0.976 72 K HN 0.104 nan 8.250 nan 0.000 0.472 73 T N 2.976 117.564 114.554 0.056 0.000 2.807 73 T HA 0.367 4.716 4.350 -0.003 0.000 0.279 73 T C -0.301 174.453 174.700 0.090 0.000 0.993 73 T CA -0.785 61.358 62.100 0.072 0.000 0.970 73 T CB 1.019 69.912 68.868 0.041 0.000 0.950 73 T HN 0.398 nan 8.240 nan 0.000 0.441 74 R N 1.683 122.269 120.500 0.143 0.000 2.832 74 R HA 0.647 4.985 4.340 -0.003 0.000 0.271 74 R C 0.167 176.586 176.300 0.199 0.000 0.996 74 R CA -0.991 55.211 56.100 0.170 0.000 0.977 74 R CB 1.192 31.610 30.300 0.195 0.000 1.168 74 R HN 0.608 nan 8.270 nan 0.000 0.482 75 L N -0.033 121.299 121.223 0.182 0.000 4.496 75 L HA -0.280 4.058 4.340 -0.003 0.000 0.419 75 L C -0.060 176.844 176.870 0.056 0.000 1.139 75 L CA 0.481 55.404 54.840 0.137 0.000 0.975 75 L CB -1.244 40.967 42.059 0.253 0.000 2.099 75 L HN 0.712 nan 8.230 nan 0.000 0.818 76 Q N 0.230 120.060 119.800 0.049 0.000 2.313 76 Q HA 0.356 4.694 4.340 -0.003 0.000 0.266 76 Q C 1.382 177.389 176.000 0.012 0.000 0.989 76 Q CA 1.066 56.880 55.803 0.018 0.000 0.890 76 Q CB 0.875 29.627 28.738 0.023 0.000 1.200 76 Q HN 0.341 nan 8.270 nan 0.000 0.396 77 G N 2.147 110.948 108.800 0.001 0.000 2.153 77 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.252 77 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.252 77 G C -0.248 174.638 174.900 -0.023 0.000 0.994 77 G CA 0.207 45.308 45.100 0.002 0.000 0.698 77 G HN 0.498 nan 8.290 nan 0.000 0.521 78 V N 2.026 121.911 119.914 -0.048 0.000 2.350 78 V HA 0.609 4.728 4.120 -0.003 0.000 0.276 78 V C 0.941 177.038 176.094 0.006 0.000 1.028 78 V CA 0.023 62.218 62.300 -0.176 0.000 0.860 78 V CB 1.238 32.817 31.823 -0.407 0.000 0.990 78 V HN 0.658 nan 8.190 nan 0.000 0.453 79 T N 2.274 116.804 114.554 -0.040 0.000 2.909 79 T HA 0.723 5.071 4.350 -0.003 0.000 0.289 79 T C -0.713 174.010 174.700 0.040 0.000 1.005 79 T CA -0.283 61.872 62.100 0.091 0.000 1.084 79 T CB 1.001 69.908 68.868 0.064 0.000 0.975 79 T HN 0.171 nan 8.240 nan 0.000 0.509 80 F N 0.277 120.222 119.950 -0.009 0.000 2.593 80 F HA 0.794 5.320 4.527 -0.002 0.000 0.320 80 F C 0.289 176.087 175.800 -0.005 0.000 1.060 80 F CA -0.967 57.043 58.000 0.017 0.000 0.940 80 F CB 2.223 41.237 39.000 0.024 0.000 1.268 80 F HN 1.037 nan 8.300 nan 0.000 0.475 81 A N 0.962 123.868 122.820 0.143 0.000 2.574 81 A HA 0.579 4.898 4.320 -0.003 0.000 0.297 81 A C -2.105 175.436 177.584 -0.071 0.000 1.062 81 A CA -0.580 51.405 52.037 -0.087 0.000 0.686 81 A CB 1.718 20.477 19.000 -0.402 0.000 1.285 81 A HN 0.592 nan 8.150 nan 0.000 0.403 82 D N 1.766 122.091 120.400 -0.125 0.000 2.440 82 D HA 0.543 5.182 4.640 -0.003 0.000 0.239 82 D C 0.477 176.680 176.300 -0.162 0.000 1.084 82 D CA 0.236 54.204 54.000 -0.053 0.000 0.843 82 D CB 1.765 42.588 40.800 0.038 0.000 1.097 82 D HN 0.589 nan 8.370 nan 0.000 0.531 83 A N 2.905 125.640 122.820 -0.142 0.000 2.327 83 A HA 0.545 4.863 4.320 -0.003 0.000 0.228 83 A C 1.264 178.838 177.584 -0.015 0.000 1.275 83 A CA 0.636 52.602 52.037 -0.119 0.000 0.875 83 A CB -0.683 18.315 19.000 -0.003 0.000 0.925 83 A HN 0.898 nan 8.150 nan 0.000 0.493 84 G N -0.218 108.580 108.800 -0.004 0.000 2.562 84 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.250 84 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.250 84 G C -0.828 174.105 174.900 0.055 0.000 1.269 84 G CA 0.100 45.216 45.100 0.028 0.000 0.919 84 G HN 0.415 nan 8.290 nan 0.000 0.574 85 D N -0.541 119.894 120.400 0.058 0.000 2.340 85 D HA 0.550 5.189 4.640 -0.003 0.000 0.240 85 D C 0.489 176.827 176.300 0.064 0.000 1.001 85 D CA -0.400 53.641 54.000 0.069 0.000 0.888 85 D CB 1.791 42.631 40.800 0.066 0.000 1.310 85 D HN 0.436 nan 8.370 nan 0.000 0.474 86 V N 1.624 121.577 119.914 0.066 0.000 2.655 86 V HA 0.061 4.179 4.120 -0.003 0.000 0.300 86 V C 0.763 176.883 176.094 0.044 0.000 1.044 86 V CA -0.182 62.147 62.300 0.048 0.000 1.095 86 V CB 0.384 32.225 31.823 0.029 0.000 0.952 86 V HN 0.360 nan 8.190 nan 0.000 0.485 87 I N 6.166 126.756 120.570 0.034 0.000 2.347 87 I HA 0.208 4.376 4.170 -0.003 0.000 0.294 87 I C -0.036 176.098 176.117 0.029 0.000 1.090 87 I CA 0.195 61.514 61.300 0.032 0.000 1.314 87 I CB 0.104 38.119 38.000 0.025 0.000 1.423 87 I HN 0.395 nan 8.210 nan 0.000 0.503 88 L N 8.626 129.875 121.223 0.044 0.000 2.357 88 L HA 0.539 4.877 4.340 -0.003 0.000 0.273 88 L C -1.725 175.171 176.870 0.043 0.000 1.080 88 L CA -1.616 53.259 54.840 0.058 0.000 0.803 88 L CB 0.629 42.760 42.059 0.120 0.000 1.174 88 L HN 0.435 nan 8.230 nan 0.000 0.443 89 P HA 0.279 nan 4.420 nan 0.000 0.284 89 P C -0.917 176.397 177.300 0.023 0.000 1.292 89 P CA -0.573 62.538 63.100 0.019 0.000 0.800 89 P CB 1.158 32.861 31.700 0.004 0.000 1.188 90 S N -0.601 115.102 115.700 0.005 0.000 2.554 90 S HA 0.396 4.865 4.470 -0.003 0.000 0.278 90 S C 0.717 175.312 174.600 -0.009 0.000 1.242 90 S CA -0.471 57.722 58.200 -0.011 0.000 1.051 90 S CB -0.292 62.899 63.200 -0.015 0.000 0.986 90 S HN 0.512 nan 8.310 nan 0.000 0.502 91 L N 1.022 122.230 121.223 -0.024 0.000 6.780 91 L HA -0.288 4.050 4.340 -0.003 0.000 0.053 91 L C 0.087 176.967 176.870 0.016 0.000 1.778 91 L CA 0.667 55.500 54.840 -0.011 0.000 1.657 91 L CB -0.880 41.173 42.059 -0.010 0.000 2.738 91 L HN 0.648 nan 8.230 nan 0.000 1.065 92 E N -0.655 119.543 120.200 -0.003 0.000 2.197 92 E HA -0.214 4.134 4.350 -0.003 0.000 0.184 92 E C -1.653 174.888 176.600 -0.098 0.000 1.439 92 E CA 0.877 57.254 56.400 -0.039 0.000 0.688 92 E CB -1.242 28.436 29.700 -0.038 0.000 1.090 92 E HN 0.538 nan 8.360 nan 0.000 0.341 93 P HA -0.249 nan 4.420 nan 0.000 0.216 93 P C 1.571 178.321 177.300 -0.916 0.000 1.150 93 P CA 1.400 64.264 63.100 -0.393 0.000 0.837 93 P CB 0.219 31.761 31.700 -0.264 0.000 0.786 94 Q N -0.562 118.849 119.800 -0.647 0.000 2.084 94 Q HA -0.159 4.180 4.340 -0.003 0.000 0.202 94 Q C 2.233 178.012 176.000 -0.368 0.000 0.978 94 Q CA 1.067 56.524 55.803 -0.576 0.000 0.844 94 Q CB -0.522 28.039 28.738 -0.296 0.000 0.898 94 Q HN 0.083 nan 8.270 nan 0.000 0.426 95 L N 0.433 121.507 121.223 -0.249 0.000 2.093 95 L HA -0.027 4.312 4.340 -0.003 0.000 0.208 95 L C 2.148 178.920 176.870 -0.164 0.000 1.085 95 L CA 2.101 56.847 54.840 -0.157 0.000 0.755 95 L CB -0.849 41.152 42.059 -0.097 0.000 0.904 95 L HN 0.233 nan 8.230 nan 0.000 0.435 96 A N -1.102 121.594 122.820 -0.207 0.000 1.877 96 A HA -0.260 4.058 4.320 -0.003 0.000 0.216 96 A C 2.149 179.609 177.584 -0.206 0.000 1.186 96 A CA 1.920 53.850 52.037 -0.178 0.000 0.620 96 A CB -1.155 17.748 19.000 -0.161 0.000 0.822 96 A HN 0.722 nan 8.150 nan 0.000 0.443 97 H N -0.510 118.338 119.070 -0.370 0.000 2.319 97 H HA -0.144 4.410 4.556 -0.003 0.000 0.299 97 H C 1.654 176.780 175.328 -0.337 0.000 1.092 97 H CA 0.972 56.764 56.048 -0.427 0.000 1.302 97 H CB -0.029 29.422 29.762 -0.517 0.000 1.373 97 H HN 0.429 nan 8.280 nan 0.000 0.497 98 D N 0.348 120.667 120.400 -0.136 0.000 2.144 98 D HA -0.102 4.536 4.640 -0.003 0.000 0.199 98 D C 2.180 178.413 176.300 -0.112 0.000 0.984 98 D CA 0.877 54.799 54.000 -0.130 0.000 0.834 98 D CB -0.174 40.562 40.800 -0.107 0.000 0.955 98 D HN 0.333 nan 8.370 nan 0.000 0.465 99 R N 0.039 120.479 120.500 -0.100 0.000 2.092 99 R HA 0.030 4.369 4.340 -0.003 0.000 0.231 99 R C 2.502 178.754 176.300 -0.080 0.000 1.119 99 R CA 0.506 56.562 56.100 -0.072 0.000 0.970 99 R CB -0.169 30.100 30.300 -0.052 0.000 0.864 99 R HN 0.251 nan 8.270 nan 0.000 0.440 100 I N 0.104 120.602 120.570 -0.119 0.000 2.179 100 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 100 I C 2.121 178.141 176.117 -0.161 0.000 1.088 100 I CA 1.406 62.620 61.300 -0.143 0.000 1.357 100 I CB -0.465 37.409 38.000 -0.210 0.000 1.051 100 I HN 0.140 nan 8.210 nan 0.000 0.409 101 T N -0.111 114.328 114.554 -0.191 0.000 2.684 101 T HA -0.240 4.108 4.350 -0.003 0.000 0.267 101 T C 1.797 176.428 174.700 -0.114 0.000 1.036 101 T CA 1.814 63.805 62.100 -0.182 0.000 1.148 101 T CB -0.247 68.497 68.868 -0.207 0.000 0.863 101 T HN 0.292 nan 8.240 nan 0.000 0.436 102 E N 1.556 121.703 120.200 -0.088 0.000 2.058 102 E HA -0.068 4.280 4.350 -0.003 0.000 0.194 102 E C 2.217 178.805 176.600 -0.021 0.000 0.997 102 E CA 1.542 57.911 56.400 -0.052 0.000 0.801 102 E CB -0.642 29.033 29.700 -0.042 0.000 0.746 102 E HN 0.429 nan 8.360 nan 0.000 0.450 103 A N 0.759 123.574 122.820 -0.008 0.000 1.902 103 A HA -0.028 4.291 4.320 -0.003 0.000 0.217 103 A C 2.462 180.099 177.584 0.089 0.000 1.181 103 A CA 2.169 54.235 52.037 0.048 0.000 0.623 103 A CB -1.070 17.962 19.000 0.054 0.000 0.818 103 A HN 0.400 nan 8.150 nan 0.000 0.443 104 A N -0.269 122.577 122.820 0.043 0.000 1.933 104 A HA -0.165 4.154 4.320 -0.003 0.000 0.218 104 A C 2.253 179.883 177.584 0.076 0.000 1.175 104 A CA 1.469 53.573 52.037 0.111 0.000 0.628 104 A CB -0.467 18.454 19.000 -0.133 0.000 0.814 104 A HN 0.548 nan 8.150 nan 0.000 0.444 105 R N -0.551 119.936 120.500 -0.022 0.000 2.073 105 R HA -0.170 4.169 4.340 -0.003 0.000 0.234 105 R C 2.483 178.761 176.300 -0.037 0.000 1.134 105 R CA 1.802 57.861 56.100 -0.068 0.000 0.952 105 R CB -0.438 29.817 30.300 -0.074 0.000 0.850 105 R HN 0.715 nan 8.270 nan 0.000 0.433 106 Q N 0.088 119.890 119.800 0.004 0.000 2.084 106 Q HA -0.123 4.216 4.340 -0.003 0.000 0.202 106 Q C 2.253 178.271 176.000 0.030 0.000 0.978 106 Q CA 1.519 57.327 55.803 0.008 0.000 0.844 106 Q CB -0.115 28.653 28.738 0.049 0.000 0.898 106 Q HN 0.155 nan 8.270 nan 0.000 0.426 107 V N 0.895 120.896 119.914 0.145 0.000 2.358 107 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 107 V C 2.329 178.491 176.094 0.113 0.000 1.047 107 V CA 1.527 63.973 62.300 0.243 0.000 1.035 107 V CB -0.546 31.480 31.823 0.338 0.000 0.658 107 V HN 0.305 nan 8.190 nan 0.000 0.452 108 R N 0.337 120.882 120.500 0.074 0.000 2.105 108 R HA -0.141 4.197 4.340 -0.003 0.000 0.239 108 R C 2.208 178.462 176.300 -0.078 0.000 1.135 108 R CA 1.626 57.717 56.100 -0.015 0.000 0.967 108 R CB -0.838 29.369 30.300 -0.154 0.000 0.861 108 R HN 0.579 nan 8.270 nan 0.000 0.442 109 G N -0.377 108.358 108.800 -0.108 0.000 2.848 109 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.208 109 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.208 109 G C 1.205 175.974 174.900 -0.217 0.000 1.152 109 G CA -0.066 44.949 45.100 -0.143 0.000 0.789 109 G HN 0.295 nan 8.290 nan 0.000 0.531 110 R N -1.052 119.268 120.500 -0.300 0.000 2.509 110 R HA 0.267 4.605 4.340 -0.003 0.000 0.297 110 R C 0.302 176.399 176.300 -0.338 0.000 0.951 110 R CA 0.114 55.884 56.100 -0.551 0.000 1.103 110 R CB 0.385 29.883 30.300 -1.337 0.000 1.283 110 R HN 0.446 nan 8.270 nan 0.000 0.534 111 C N -2.591 116.649 119.300 -0.099 0.000 3.213 111 C HA 0.540 4.998 4.460 -0.003 0.000 0.319 111 C C 1.157 176.168 174.990 0.036 0.000 1.386 111 C CA -1.044 58.000 59.018 0.043 0.000 1.494 111 C CB 2.276 30.113 27.740 0.161 0.000 1.905 111 C HN 0.301 nan 8.230 nan 0.000 0.456 112 R N 0.160 120.707 120.500 0.078 0.000 2.087 112 R HA 0.408 4.746 4.340 -0.003 0.000 0.216 112 R C -0.281 176.060 176.300 0.068 0.000 1.114 112 R CA 1.124 57.268 56.100 0.074 0.000 1.002 112 R CB 0.072 30.448 30.300 0.126 0.000 0.903 112 R HN 0.696 nan 8.270 nan 0.000 0.445 113 V N 3.936 123.912 119.914 0.102 0.000 2.380 113 V HA 0.403 4.521 4.120 -0.003 0.000 0.286 113 V C -2.499 173.602 176.094 0.013 0.000 1.015 113 V CA -1.917 60.425 62.300 0.069 0.000 0.834 113 V CB 1.658 33.538 31.823 0.094 0.000 1.009 113 V HN 0.250 nan 8.190 nan 0.000 0.428 114 P HA 0.390 nan 4.420 nan 0.000 0.284 114 P C -0.942 176.056 177.300 -0.503 0.000 1.253 114 P CA -0.330 62.614 63.100 -0.259 0.000 0.800 114 P CB 2.292 33.840 31.700 -0.254 0.000 0.961 115 V N 4.423 124.013 119.914 -0.540 0.000 2.409 115 V HA 0.355 4.473 4.120 -0.003 0.000 0.291 115 V C -0.219 175.555 176.094 -0.532 0.000 1.020 115 V CA -0.380 61.643 62.300 -0.463 0.000 0.848 115 V CB 0.583 32.231 31.823 -0.291 0.000 0.990 115 V HN 0.373 nan 8.190 nan 0.000 0.430 116 F N 5.269 125.220 119.950 0.003 0.000 2.427 116 F HA 0.583 5.108 4.527 -0.003 0.000 0.346 116 F C 0.097 175.891 175.800 -0.010 0.000 1.120 116 F CA -0.753 57.262 58.000 0.025 0.000 1.033 116 F CB 1.336 40.404 39.000 0.113 0.000 1.126 116 F HN 0.196 nan 8.300 nan 0.000 0.462 117 L N 4.112 125.420 121.223 0.140 0.000 2.262 117 L HA 0.530 4.869 4.340 -0.003 0.000 0.288 117 L C 0.661 177.599 176.870 0.113 0.000 1.035 117 L CA -0.577 54.309 54.840 0.076 0.000 0.820 117 L CB 0.755 42.820 42.059 0.009 0.000 1.204 117 L HN 0.768 nan 8.230 nan 0.000 0.424 118 G N 1.488 110.354 108.800 0.110 0.000 2.588 118 G HA2 0.619 4.578 3.960 -0.003 0.000 0.281 118 G HA3 0.619 4.578 3.960 -0.003 0.000 0.281 118 G C 0.118 175.074 174.900 0.094 0.000 1.236 118 G CA 0.077 45.241 45.100 0.107 0.000 0.969 118 G HN 0.924 nan 8.290 nan 0.000 0.504 119 G N -0.606 108.248 108.800 0.090 0.000 2.692 119 G HA2 0.272 4.231 3.960 -0.003 0.000 0.686 119 G HA3 0.272 4.231 3.960 -0.003 0.000 0.686 119 G C -0.371 174.607 174.900 0.129 0.000 1.243 119 G CA 0.178 45.355 45.100 0.129 0.000 0.782 119 G HN 1.258 nan 8.290 nan 0.000 0.625 120 D N -0.870 119.638 120.400 0.180 0.000 2.377 120 D HA 0.339 4.977 4.640 -0.003 0.000 0.245 120 D C 1.217 177.640 176.300 0.206 0.000 1.196 120 D CA -0.119 53.985 54.000 0.173 0.000 0.962 120 D CB 0.430 41.339 40.800 0.181 0.000 1.127 120 D HN 0.631 nan 8.370 nan 0.000 0.471 121 H N -1.263 117.879 119.070 0.119 0.000 2.518 121 H HA -0.126 4.428 4.556 -0.003 0.000 0.289 121 H C 1.788 177.128 175.328 0.020 0.000 1.051 121 H CA 0.944 57.044 56.048 0.087 0.000 1.280 121 H CB 0.331 30.158 29.762 0.109 0.000 1.380 121 H HN 0.474 nan 8.280 nan 0.000 0.566 122 S N 0.065 115.888 115.700 0.205 0.000 2.442 122 S HA -0.141 4.328 4.470 -0.003 0.000 0.236 122 S C 2.242 176.834 174.600 -0.012 0.000 1.007 122 S CA 1.000 59.264 58.200 0.107 0.000 0.965 122 S CB -0.805 62.533 63.200 0.231 0.000 0.773 122 S HN 0.387 nan 8.310 nan 0.000 0.504 123 V N -0.404 119.513 119.914 0.005 0.000 2.913 123 V HA -0.011 4.107 4.120 -0.003 0.000 0.260 123 V C 2.155 178.175 176.094 -0.123 0.000 1.098 123 V CA 1.763 63.996 62.300 -0.112 0.000 1.121 123 V CB -1.422 30.379 31.823 -0.036 0.000 0.714 123 V HN 0.465 nan 8.190 nan 0.000 0.487 124 S N -0.250 115.427 115.700 -0.040 0.000 2.419 124 S HA -0.107 4.362 4.470 -0.003 0.000 0.233 124 S C 1.626 176.102 174.600 -0.205 0.000 1.016 124 S CA 1.712 59.863 58.200 -0.082 0.000 0.974 124 S CB -0.548 62.607 63.200 -0.076 0.000 0.786 124 S HN 0.868 nan 8.310 nan 0.000 0.492 125 Y N 3.935 124.022 120.300 -0.355 0.000 2.092 125 Y HA -0.017 4.532 4.550 -0.003 0.000 0.282 125 Y C -1.017 174.694 175.900 -0.315 0.000 1.126 125 Y CA 0.835 58.730 58.100 -0.341 0.000 1.111 125 Y CB -1.590 36.666 38.460 -0.341 0.000 0.987 125 Y HN 0.161 nan 8.280 nan 0.000 0.489 126 P HA -0.156 nan 4.420 nan 0.000 0.220 126 P C 1.823 178.855 177.300 -0.446 0.000 1.148 126 P CA 1.204 63.849 63.100 -0.758 0.000 0.803 126 P CB 0.012 31.333 31.700 -0.632 0.000 0.782 127 L N -0.401 120.597 121.223 -0.375 0.000 2.027 127 L HA -0.075 4.264 4.340 -0.003 0.000 0.206 127 L C 2.741 179.522 176.870 -0.148 0.000 1.074 127 L CA 1.566 56.194 54.840 -0.352 0.000 0.745 127 L CB -1.800 40.025 42.059 -0.391 0.000 0.898 127 L HN -0.097 nan 8.230 nan 0.000 0.433 128 L N -1.099 119.981 121.223 -0.238 0.000 2.191 128 L HA -0.190 4.149 4.340 -0.003 0.000 0.212 128 L C 2.511 179.398 176.870 0.027 0.000 1.103 128 L CA 0.737 55.457 54.840 -0.199 0.000 0.769 128 L CB -0.380 41.512 42.059 -0.278 0.000 0.908 128 L HN 0.255 nan 8.230 nan 0.000 0.438 129 R N -0.113 120.335 120.500 -0.086 0.000 2.241 129 R HA -0.080 4.258 4.340 -0.003 0.000 0.224 129 R C 1.988 178.276 176.300 -0.021 0.000 1.101 129 R CA 0.956 57.011 56.100 -0.075 0.000 0.995 129 R CB -0.251 29.914 30.300 -0.225 0.000 0.870 129 R HN 0.302 nan 8.270 nan 0.000 0.463 130 A N -0.154 122.681 122.820 0.024 0.000 2.251 130 A HA 0.042 4.360 4.320 -0.003 0.000 0.209 130 A C 0.571 178.022 177.584 -0.222 0.000 1.187 130 A CA 0.369 52.351 52.037 -0.091 0.000 0.823 130 A CB 0.059 18.971 19.000 -0.147 0.000 0.846 130 A HN 0.161 nan 8.150 nan 0.000 0.486 131 F N -1.159 118.776 119.950 -0.025 0.000 2.791 131 F HA 0.412 4.937 4.527 -0.003 0.000 0.308 131 F C 1.817 177.620 175.800 0.005 0.000 1.138 131 F CA -0.207 57.800 58.000 0.012 0.000 1.294 131 F CB -0.085 38.927 39.000 0.020 0.000 0.975 131 F HN 0.194 nan 8.300 nan 0.000 0.512 132 A N 0.215 123.097 122.820 0.104 0.000 2.019 132 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 132 A C 1.810 179.432 177.584 0.063 0.000 1.164 132 A CA 2.001 54.083 52.037 0.074 0.000 0.644 132 A CB -0.538 18.483 19.000 0.036 0.000 0.805 132 A HN 0.412 nan 8.150 nan 0.000 0.449 133 D N -0.826 119.601 120.400 0.045 0.000 2.325 133 D HA 0.133 4.771 4.640 -0.003 0.000 0.225 133 D C -0.131 176.203 176.300 0.056 0.000 1.096 133 D CA -0.084 53.937 54.000 0.035 0.000 0.844 133 D CB -0.473 40.329 40.800 0.003 0.000 0.925 133 D HN 0.089 nan 8.370 nan 0.000 0.513 134 V N 3.162 123.136 119.914 0.100 0.000 2.353 134 V HA 0.267 4.385 4.120 -0.003 0.000 0.264 134 V C -1.977 174.177 176.094 0.099 0.000 1.049 134 V CA -1.539 60.831 62.300 0.117 0.000 0.896 134 V CB 0.958 32.902 31.823 0.201 0.000 1.025 134 V HN 0.117 nan 8.190 nan 0.000 0.475 135 P HA 0.082 nan 4.420 nan 0.000 0.268 135 P C -0.123 177.229 177.300 0.087 0.000 1.205 135 P CA 0.176 63.317 63.100 0.068 0.000 0.771 135 P CB 0.534 32.262 31.700 0.046 0.000 0.858 136 D N -0.557 119.905 120.400 0.104 0.000 2.686 136 D HA -0.189 4.450 4.640 -0.003 0.000 0.235 136 D C 0.298 176.754 176.300 0.260 0.000 1.160 136 D CA 0.675 54.772 54.000 0.162 0.000 0.645 136 D CB -0.922 39.966 40.800 0.146 0.000 1.039 136 D HN 0.317 nan 8.370 nan 0.000 0.423 137 L N 1.480 122.819 121.223 0.192 0.000 2.499 137 L HA 0.067 4.405 4.340 -0.003 0.000 0.273 137 L C 0.321 177.340 176.870 0.248 0.000 1.195 137 L CA 0.627 55.583 54.840 0.194 0.000 0.882 137 L CB 0.415 42.552 42.059 0.130 0.000 1.133 137 L HN 0.106 nan 8.230 nan 0.000 0.483 138 H N 3.744 122.825 119.070 0.017 0.000 2.529 138 H HA 0.572 5.126 4.556 -0.003 0.000 0.348 138 H C -1.044 174.281 175.328 -0.005 0.000 1.152 138 H CA -1.166 54.891 56.048 0.016 0.000 1.202 138 H CB 2.067 31.842 29.762 0.022 0.000 1.562 138 H HN 0.409 nan 8.280 nan 0.000 0.515 139 V N 3.367 123.312 119.914 0.051 0.000 2.495 139 V HA 0.169 4.287 4.120 -0.003 0.000 0.298 139 V C -0.302 175.796 176.094 0.007 0.000 1.031 139 V CA -0.709 61.619 62.300 0.046 0.000 0.871 139 V CB 2.014 33.821 31.823 -0.028 0.000 0.988 139 V HN 0.430 nan 8.190 nan 0.000 0.432 140 V N 5.412 125.390 119.914 0.107 0.000 2.334 140 V HA 0.440 4.559 4.120 -0.003 0.000 0.281 140 V C -0.125 176.065 176.094 0.160 0.000 1.016 140 V CA -0.393 61.992 62.300 0.142 0.000 0.832 140 V CB 1.443 33.450 31.823 0.308 0.000 0.999 140 V HN 0.946 nan 8.190 nan 0.000 0.439 141 Q N 5.809 125.616 119.800 0.012 0.000 2.331 141 Q HA 0.636 4.974 4.340 -0.003 0.000 0.267 141 Q C -1.767 174.239 176.000 0.010 0.000 1.006 141 Q CA -0.712 55.105 55.803 0.023 0.000 0.818 141 Q CB 1.875 30.512 28.738 -0.170 0.000 1.276 141 Q HN 0.697 nan 8.270 nan 0.000 0.450 142 L N 3.849 125.089 121.223 0.029 0.000 2.282 142 L HA 0.599 4.937 4.340 -0.003 0.000 0.288 142 L C -0.536 176.344 176.870 0.016 0.000 1.033 142 L CA -0.433 54.369 54.840 -0.063 0.000 0.807 142 L CB 1.294 43.244 42.059 -0.182 0.000 1.209 142 L HN 0.747 nan 8.230 nan 0.000 0.423 143 D N 1.240 121.646 120.400 0.009 0.000 2.720 143 D HA 0.278 4.917 4.640 -0.003 0.000 0.239 143 D C -0.220 176.101 176.300 0.036 0.000 1.218 143 D CA -0.299 53.766 54.000 0.109 0.000 0.748 143 D CB 2.109 43.058 40.800 0.249 0.000 1.387 143 D HN 0.433 nan 8.370 nan 0.000 0.438 144 A N 1.405 124.222 122.820 -0.004 0.000 2.132 144 A HA 0.170 4.489 4.320 -0.003 0.000 0.213 144 A C 0.189 177.548 177.584 -0.374 0.000 1.154 144 A CA 0.908 52.812 52.037 -0.220 0.000 0.753 144 A CB -0.216 18.568 19.000 -0.360 0.000 0.826 144 A HN 0.522 nan 8.150 nan 0.000 0.469 145 H N -2.583 116.554 119.070 0.112 0.000 2.621 145 H HA 0.495 5.049 4.556 -0.003 0.000 0.360 145 H C 0.519 175.946 175.328 0.165 0.000 1.163 145 H CA -0.766 55.338 56.048 0.093 0.000 1.194 145 H CB 1.477 31.271 29.762 0.054 0.000 1.649 145 H HN 0.026 nan 8.280 nan 0.000 0.532 146 L N 0.628 122.040 121.223 0.314 0.000 2.095 146 L HA 0.012 4.350 4.340 -0.003 0.000 0.204 146 L C 0.026 177.062 176.870 0.276 0.000 1.080 146 L CA 1.313 56.308 54.840 0.258 0.000 0.759 146 L CB -0.281 41.951 42.059 0.289 0.000 0.914 146 L HN 0.762 nan 8.230 nan 0.000 0.439 147 D N -1.278 119.288 120.400 0.275 0.000 2.746 147 D HA -0.285 4.354 4.640 -0.003 0.000 0.236 147 D C 0.027 176.542 176.300 0.359 0.000 1.129 147 D CA 0.857 55.009 54.000 0.253 0.000 0.691 147 D CB -1.668 39.265 40.800 0.222 0.000 1.077 147 D HN 0.353 nan 8.370 nan 0.000 0.432 148 F N 0.228 120.251 119.950 0.121 0.000 2.805 148 F HA 0.164 4.690 4.527 -0.003 0.000 0.317 148 F C 0.617 176.438 175.800 0.034 0.000 1.146 148 F CA -0.025 58.033 58.000 0.097 0.000 1.265 148 F CB 0.745 39.805 39.000 0.101 0.000 0.992 148 F HN -0.285 nan 8.300 nan 0.000 0.511 149 T N 0.503 115.061 114.554 0.007 0.000 2.913 149 T HA 0.009 4.357 4.350 -0.003 0.000 0.297 149 T C 0.919 175.513 174.700 -0.176 0.000 1.029 149 T CA 0.069 62.134 62.100 -0.059 0.000 1.104 149 T CB 1.294 70.148 68.868 -0.024 0.000 0.964 149 T HN 0.217 nan 8.240 nan 0.000 0.532 150 D N 1.604 121.901 120.400 -0.172 0.000 2.107 150 D HA 0.000 4.639 4.640 -0.003 0.000 0.204 150 D C 0.417 176.593 176.300 -0.207 0.000 0.978 150 D CA 1.082 54.952 54.000 -0.217 0.000 0.852 150 D CB 0.300 40.993 40.800 -0.178 0.000 1.008 150 D HN 0.502 nan 8.370 nan 0.000 0.458 151 T N -0.083 114.378 114.554 -0.155 0.000 2.876 151 T HA 0.545 4.894 4.350 -0.003 0.000 0.289 151 T C -0.642 173.998 174.700 -0.100 0.000 1.014 151 T CA -0.732 61.278 62.100 -0.149 0.000 0.986 151 T CB 2.511 71.294 68.868 -0.141 0.000 1.021 151 T HN -0.024 nan 8.240 nan 0.000 0.458 152 R N 2.007 122.453 120.500 -0.089 0.000 2.564 152 R HA 0.325 4.663 4.340 -0.003 0.000 0.284 152 R C -0.689 175.584 176.300 -0.046 0.000 1.031 152 R CA -0.495 55.571 56.100 -0.056 0.000 0.904 152 R CB 0.678 30.952 30.300 -0.043 0.000 1.199 152 R HN 0.876 nan 8.270 nan 0.000 0.443 153 N N 3.327 122.006 118.700 -0.035 0.000 2.716 153 N HA -0.223 4.516 4.740 -0.003 0.000 0.250 153 N C -1.025 174.468 175.510 -0.028 0.000 1.033 153 N CA 1.330 54.365 53.050 -0.025 0.000 0.727 153 N CB -0.652 37.828 38.487 -0.011 0.000 0.950 153 N HN 0.843 nan 8.380 nan 0.000 0.541 154 D N -2.562 117.811 120.400 -0.045 0.000 2.945 154 D HA -0.200 4.439 4.640 -0.003 0.000 0.225 154 D C -0.160 176.098 176.300 -0.071 0.000 1.158 154 D CA 1.858 55.826 54.000 -0.053 0.000 0.805 154 D CB -1.022 39.759 40.800 -0.032 0.000 1.098 154 D HN 0.556 nan 8.370 nan 0.000 0.426 155 T N -1.212 113.285 114.554 -0.095 0.000 2.903 155 T HA 0.319 4.668 4.350 -0.003 0.000 0.299 155 T C 0.554 175.092 174.700 -0.270 0.000 1.093 155 T CA -0.605 61.408 62.100 -0.145 0.000 1.002 155 T CB 1.838 70.689 68.868 -0.027 0.000 1.127 155 T HN -0.224 nan 8.240 nan 0.000 0.488 156 K N 1.882 121.942 120.400 -0.566 0.000 2.361 156 K HA 0.126 4.445 4.320 -0.003 0.000 0.194 156 K C 0.373 176.604 176.600 -0.614 0.000 1.032 156 K CA 0.337 56.171 56.287 -0.756 0.000 1.048 156 K CB 0.347 32.111 32.500 -1.227 0.000 0.842 156 K HN 0.705 nan 8.250 nan 0.000 0.526 157 W N 2.394 123.712 121.300 0.030 0.000 3.067 157 W HA 0.124 4.783 4.660 -0.003 0.000 0.417 157 W C 0.791 177.372 176.519 0.104 0.000 1.029 157 W CA -0.761 56.642 57.345 0.098 0.000 1.992 157 W CB -0.072 29.545 29.460 0.261 0.000 1.122 157 W HN -0.151 nan 8.180 nan 0.000 0.681 158 S N 1.359 117.168 115.700 0.182 0.000 2.617 158 S HA -0.040 4.429 4.470 -0.003 0.000 0.259 158 S C 1.363 176.042 174.600 0.130 0.000 1.301 158 S CA -0.033 58.257 58.200 0.150 0.000 0.984 158 S CB 0.562 63.800 63.200 0.063 0.000 0.954 158 S HN 0.346 nan 8.310 nan 0.000 0.572 159 N N 0.183 118.957 118.700 0.123 0.000 2.571 159 N HA -0.013 4.725 4.740 -0.003 0.000 0.189 159 N C 0.663 176.200 175.510 0.046 0.000 1.154 159 N CA 0.451 53.569 53.050 0.114 0.000 0.907 159 N CB -0.588 37.992 38.487 0.155 0.000 0.977 159 N HN 0.430 nan 8.380 nan 0.000 0.449 160 S N -0.890 114.821 115.700 0.019 0.000 2.556 160 S HA 0.175 4.644 4.470 -0.003 0.000 0.216 160 S C 0.739 175.330 174.600 -0.016 0.000 0.970 160 S CA -0.328 57.873 58.200 0.003 0.000 0.912 160 S CB 0.241 63.436 63.200 -0.009 0.000 0.790 160 S HN 0.358 nan 8.310 nan 0.000 0.504 161 S N 1.453 117.118 115.700 -0.058 0.000 2.780 161 S HA 0.160 4.629 4.470 -0.003 0.000 0.248 161 S C -1.465 173.015 174.600 -0.199 0.000 1.036 161 S CA -0.460 57.662 58.200 -0.130 0.000 1.061 161 S CB 0.190 63.288 63.200 -0.172 0.000 1.037 161 S HN 0.377 nan 8.310 nan 0.000 0.584 162 P HA -0.137 nan 4.420 nan 0.000 0.216 162 P C 0.888 177.928 177.300 -0.434 0.000 1.153 162 P CA 1.378 64.255 63.100 -0.373 0.000 0.858 162 P CB -0.228 31.150 31.700 -0.537 0.000 0.789 163 F N -0.468 119.469 119.950 -0.021 0.000 2.367 163 F HA 0.040 4.565 4.527 -0.003 0.000 0.298 163 F C 2.864 178.697 175.800 0.055 0.000 1.094 163 F CA 0.339 58.403 58.000 0.107 0.000 1.409 163 F CB -0.620 38.531 39.000 0.251 0.000 1.064 163 F HN -0.179 nan 8.300 nan 0.000 0.528 164 R N 0.933 121.316 120.500 -0.194 0.000 2.062 164 R HA -0.025 4.313 4.340 -0.003 0.000 0.229 164 R C 2.256 178.312 176.300 -0.406 0.000 1.128 164 R CA 1.262 56.914 56.100 -0.747 0.000 0.960 164 R CB -0.329 29.482 30.300 -0.814 0.000 0.855 164 R HN -0.093 nan 8.270 nan 0.000 0.432 165 R N 0.264 120.510 120.500 -0.423 0.000 2.081 165 R HA -0.012 4.327 4.340 -0.003 0.000 0.235 165 R C 2.103 178.149 176.300 -0.423 0.000 1.131 165 R CA 1.513 57.249 56.100 -0.607 0.000 0.960 165 R CB -1.003 28.611 30.300 -1.144 0.000 0.856 165 R HN 0.364 nan 8.270 nan 0.000 0.436 166 A N 0.502 123.224 122.820 -0.163 0.000 1.877 166 A HA -0.174 4.145 4.320 -0.003 0.000 0.216 166 A C 2.654 180.313 177.584 0.126 0.000 1.186 166 A CA 1.626 53.747 52.037 0.141 0.000 0.620 166 A CB -0.950 18.143 19.000 0.155 0.000 0.822 166 A HN 0.403 nan 8.150 nan 0.000 0.443 167 C N 0.326 119.709 119.300 0.138 0.000 2.425 167 C HA -0.099 4.360 4.460 -0.003 0.000 0.277 167 C C 2.625 177.668 174.990 0.087 0.000 1.280 167 C CA 1.169 60.288 59.018 0.169 0.000 1.744 167 C CB -1.328 26.606 27.740 0.322 0.000 1.989 167 C HN 0.835 nan 8.230 nan 0.000 0.491 168 E N 1.240 121.447 120.200 0.011 0.000 2.347 168 E HA 0.003 4.352 4.350 -0.003 0.000 0.196 168 E C 1.759 178.379 176.600 0.034 0.000 1.008 168 E CA 1.230 57.627 56.400 -0.004 0.000 0.852 168 E CB -0.157 29.500 29.700 -0.071 0.000 0.783 168 E HN 0.624 nan 8.360 nan 0.000 0.505 169 A N 1.043 123.908 122.820 0.074 0.000 2.197 169 A HA 0.278 4.596 4.320 -0.003 0.000 0.210 169 A C 0.911 178.555 177.584 0.101 0.000 1.180 169 A CA -0.134 51.973 52.037 0.117 0.000 0.846 169 A CB 0.321 19.460 19.000 0.232 0.000 0.884 169 A HN 0.147 nan 8.150 nan 0.000 0.487 170 L N 0.966 122.249 121.223 0.100 0.000 2.366 170 L HA 0.327 4.665 4.340 -0.003 0.000 0.266 170 L C -1.867 175.053 176.870 0.083 0.000 1.010 170 L CA -1.664 53.230 54.840 0.089 0.000 0.879 170 L CB 2.086 44.203 42.059 0.096 0.000 1.228 170 L HN 0.052 nan 8.230 nan 0.000 0.439 171 P HA -0.123 nan 4.420 nan 0.000 0.230 171 P C 0.615 177.956 177.300 0.069 0.000 1.158 171 P CA 0.979 64.118 63.100 0.065 0.000 0.769 171 P CB 0.142 31.872 31.700 0.051 0.000 0.807 172 N N 0.119 118.862 118.700 0.073 0.000 2.463 172 N HA -0.057 4.681 4.740 -0.003 0.000 0.181 172 N C 0.765 176.328 175.510 0.088 0.000 1.078 172 N CA 0.037 53.134 53.050 0.078 0.000 0.902 172 N CB -0.694 37.841 38.487 0.080 0.000 0.970 172 N HN 0.232 nan 8.380 nan 0.000 0.451 173 L N 2.764 124.039 121.223 0.087 0.000 2.404 173 L HA 0.107 4.445 4.340 -0.003 0.000 0.277 173 L C 1.296 178.210 176.870 0.074 0.000 1.184 173 L CA -0.393 54.494 54.840 0.077 0.000 1.013 173 L CB 0.644 42.757 42.059 0.090 0.000 1.318 173 L HN -0.004 nan 8.230 nan 0.000 0.435 174 V N 0.965 120.905 119.914 0.043 0.000 3.235 174 V HA 0.145 4.264 4.120 -0.003 0.000 0.259 174 V C 0.624 176.723 176.094 0.008 0.000 1.133 174 V CA 0.374 62.696 62.300 0.036 0.000 1.128 174 V CB -0.599 31.249 31.823 0.041 0.000 0.757 174 V HN 0.778 nan 8.190 nan 0.000 0.469 175 H N -0.727 118.143 119.070 -0.335 0.000 3.094 175 H HA 0.623 5.177 4.556 -0.003 0.000 0.346 175 H C -2.037 172.917 175.328 -0.624 0.000 1.238 175 H CA -0.727 55.028 56.048 -0.488 0.000 1.209 175 H CB 2.382 31.745 29.762 -0.665 0.000 1.911 175 H HN 0.235 nan 8.280 nan 0.000 0.540 176 I N 2.833 122.520 120.570 -1.472 0.000 2.619 176 I HA 0.192 4.360 4.170 -0.003 0.000 0.292 176 I C -0.512 175.063 176.117 -0.903 0.000 1.100 176 I CA -0.553 60.123 61.300 -1.039 0.000 1.043 176 I CB 2.447 39.768 38.000 -1.132 0.000 1.239 176 I HN 0.444 nan 8.210 nan 0.000 0.420 177 T N 3.411 117.723 114.554 -0.402 0.000 2.791 177 T HA 0.400 4.749 4.350 -0.003 0.000 0.288 177 T C -0.296 174.298 174.700 -0.177 0.000 0.999 177 T CA -0.450 61.537 62.100 -0.188 0.000 0.952 177 T CB 1.281 70.169 68.868 0.033 0.000 0.938 177 T HN 0.472 nan 8.240 nan 0.000 0.444 178 T N 3.098 117.545 114.554 -0.178 0.000 2.797 178 T HA 0.609 4.957 4.350 -0.003 0.000 0.279 178 T C -0.253 174.399 174.700 -0.080 0.000 0.991 178 T CA -0.592 61.426 62.100 -0.137 0.000 0.979 178 T CB 1.211 69.991 68.868 -0.146 0.000 0.943 178 T HN 0.327 nan 8.240 nan 0.000 0.444 179 V N 1.921 121.796 119.914 -0.065 0.000 2.540 179 V HA 0.790 4.908 4.120 -0.003 0.000 0.302 179 V C 0.955 177.004 176.094 -0.076 0.000 1.035 179 V CA -0.243 62.017 62.300 -0.067 0.000 0.873 179 V CB 1.281 33.060 31.823 -0.072 0.000 0.992 179 V HN 1.178 nan 8.190 nan 0.000 0.428 180 G N 3.735 112.495 108.800 -0.066 0.000 2.192 180 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.193 180 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.193 180 G C 0.003 174.887 174.900 -0.026 0.000 0.999 180 G CA -0.402 44.657 45.100 -0.069 0.000 0.659 180 G HN 0.583 nan 8.290 nan 0.000 0.503 181 L N 1.308 122.539 121.223 0.013 0.000 2.540 181 L HA 0.427 4.765 4.340 -0.003 0.000 0.276 181 L C 1.204 178.162 176.870 0.146 0.000 1.212 181 L CA 0.657 55.568 54.840 0.119 0.000 0.893 181 L CB 0.185 42.325 42.059 0.136 0.000 1.138 181 L HN 0.643 nan 8.230 nan 0.000 0.491 182 R N 2.010 122.660 120.500 0.250 0.000 2.728 182 R HA 0.836 5.174 4.340 -0.003 0.000 0.274 182 R C -0.655 175.753 176.300 0.181 0.000 1.030 182 R CA -0.561 55.661 56.100 0.203 0.000 0.876 182 R CB 1.732 32.067 30.300 0.059 0.000 1.259 182 R HN 0.721 nan 8.270 nan 0.000 0.468 183 G N -0.138 108.758 108.800 0.161 0.000 2.406 183 G HA2 0.012 3.970 3.960 -0.003 0.000 0.680 183 G HA3 0.012 3.970 3.960 -0.003 0.000 0.680 183 G C -0.139 174.846 174.900 0.142 0.000 1.338 183 G CA -0.446 44.686 45.100 0.053 0.000 0.941 183 G HN 0.464 nan 8.290 nan 0.000 0.633 184 L N -0.543 120.715 121.223 0.058 0.000 2.313 184 L HA 0.243 4.582 4.340 -0.003 0.000 0.214 184 L C 1.696 178.627 176.870 0.101 0.000 1.119 184 L CA 0.766 55.656 54.840 0.083 0.000 0.809 184 L CB -0.030 42.052 42.059 0.038 0.000 0.933 184 L HN 0.485 nan 8.230 nan 0.000 0.449 185 R N -0.130 120.370 120.500 -0.001 0.000 2.621 185 R HA 0.517 4.855 4.340 -0.003 0.000 0.292 185 R C -1.823 174.348 176.300 -0.214 0.000 0.969 185 R CA -0.499 55.593 56.100 -0.012 0.000 0.887 185 R CB 1.647 31.918 30.300 -0.048 0.000 1.180 185 R HN -0.206 nan 8.270 nan 0.000 0.450 186 F N 1.035 121.005 119.950 0.033 0.000 2.578 186 F HA 0.186 4.712 4.527 -0.003 0.000 0.311 186 F C -0.082 175.739 175.800 0.035 0.000 1.094 186 F CA -0.912 57.113 58.000 0.042 0.000 0.923 186 F CB 1.826 40.845 39.000 0.031 0.000 1.230 186 F HN 0.404 nan 8.300 nan 0.000 0.450 187 D N 5.042 125.557 120.400 0.192 0.000 2.342 187 D HA 0.133 4.771 4.640 -0.003 0.000 0.260 187 D C -1.462 174.920 176.300 0.136 0.000 1.278 187 D CA -2.093 51.980 54.000 0.122 0.000 0.910 187 D CB 1.249 42.105 40.800 0.092 0.000 1.079 187 D HN 0.158 nan 8.370 nan 0.000 0.496 188 P HA -0.173 nan 4.420 nan 0.000 0.217 188 P C 1.105 178.441 177.300 0.059 0.000 1.150 188 P CA 0.694 63.838 63.100 0.073 0.000 0.832 188 P CB 0.493 32.222 31.700 0.049 0.000 0.787 189 E N 0.550 120.780 120.200 0.051 0.000 2.106 189 E HA -0.122 4.227 4.350 -0.003 0.000 0.192 189 E C 2.000 178.645 176.600 0.074 0.000 0.984 189 E CA 1.284 57.707 56.400 0.040 0.000 0.806 189 E CB -0.467 29.241 29.700 0.014 0.000 0.750 189 E HN 0.116 nan 8.360 nan 0.000 0.458 190 A N 0.579 123.464 122.820 0.108 0.000 1.898 190 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 190 A C 2.562 180.284 177.584 0.230 0.000 1.181 190 A CA 1.395 53.554 52.037 0.204 0.000 0.620 190 A CB -0.636 18.488 19.000 0.206 0.000 0.819 190 A HN 0.174 nan 8.150 nan 0.000 0.442 191 V N -0.040 119.960 119.914 0.144 0.000 2.295 191 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 191 V C 3.065 179.174 176.094 0.024 0.000 1.049 191 V CA 1.932 64.274 62.300 0.069 0.000 1.024 191 V CB -1.245 30.600 31.823 0.037 0.000 0.648 191 V HN 0.606 nan 8.190 nan 0.000 0.447 192 A N 0.030 122.871 122.820 0.035 0.000 1.902 192 A HA -0.137 4.182 4.320 -0.003 0.000 0.217 192 A C 2.421 180.013 177.584 0.013 0.000 1.181 192 A CA 2.186 54.230 52.037 0.011 0.000 0.623 192 A CB -0.813 18.196 19.000 0.014 0.000 0.818 192 A HN 0.576 nan 8.150 nan 0.000 0.443 193 A N -0.278 122.587 122.820 0.075 0.000 1.933 193 A HA 0.189 4.507 4.320 -0.003 0.000 0.218 193 A C 2.492 180.107 177.584 0.051 0.000 1.175 193 A CA 2.033 54.147 52.037 0.127 0.000 0.628 193 A CB -0.949 18.194 19.000 0.238 0.000 0.814 193 A HN 1.020 nan 8.150 nan 0.000 0.444 194 A N -0.125 122.647 122.820 -0.080 0.000 1.873 194 A HA -0.141 4.177 4.320 -0.003 0.000 0.215 194 A C 2.254 179.588 177.584 -0.418 0.000 1.186 194 A CA 1.470 53.150 52.037 -0.595 0.000 0.616 194 A CB -0.457 18.233 19.000 -0.517 0.000 0.823 194 A HN 0.535 nan 8.150 nan 0.000 0.442 195 R N -0.531 119.851 120.500 -0.197 0.000 2.096 195 R HA -0.055 4.283 4.340 -0.003 0.000 0.235 195 R C 2.410 178.638 176.300 -0.121 0.000 1.127 195 R CA 1.106 57.127 56.100 -0.131 0.000 0.968 195 R CB -0.482 29.770 30.300 -0.079 0.000 0.861 195 R HN 0.501 nan 8.270 nan 0.000 0.440 196 A N 1.278 124.033 122.820 -0.108 0.000 2.024 196 A HA -0.165 4.154 4.320 -0.003 0.000 0.220 196 A C 1.810 179.331 177.584 -0.104 0.000 1.164 196 A CA 1.232 53.222 52.037 -0.078 0.000 0.643 196 A CB -0.272 18.699 19.000 -0.048 0.000 0.806 196 A HN 0.246 nan 8.150 nan 0.000 0.451 197 R N -1.646 118.727 120.500 -0.211 0.000 2.317 197 R HA 0.249 4.587 4.340 -0.003 0.000 0.208 197 R C 1.219 177.434 176.300 -0.142 0.000 0.914 197 R CA 0.490 56.444 56.100 -0.243 0.000 1.060 197 R CB 0.023 30.012 30.300 -0.518 0.000 1.015 197 R HN 0.647 nan 8.270 nan 0.000 0.498 198 G N 1.141 109.885 108.800 -0.093 0.000 2.159 198 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.256 198 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.256 198 G C -0.262 174.719 174.900 0.136 0.000 0.977 198 G CA -0.098 45.028 45.100 0.043 0.000 0.652 198 G HN 0.355 nan 8.290 nan 0.000 0.531 199 H N 0.988 119.928 119.070 -0.217 0.000 2.897 199 H HA 0.406 4.960 4.556 -0.003 0.000 0.347 199 H C 0.826 175.989 175.328 -0.275 0.000 1.068 199 H CA 0.907 56.678 56.048 -0.462 0.000 1.426 199 H CB 0.531 29.959 29.762 -0.558 0.000 1.410 199 H HN 0.134 nan 8.280 nan 0.000 0.597 200 T N 4.899 119.345 114.554 -0.181 0.000 2.743 200 T HA 0.397 4.745 4.350 -0.003 0.000 0.293 200 T C 0.870 175.511 174.700 -0.098 0.000 0.945 200 T CA -0.486 61.597 62.100 -0.028 0.000 1.030 200 T CB 0.160 69.094 68.868 0.110 0.000 0.912 200 T HN 0.331 nan 8.240 nan 0.000 0.483 201 I N 4.560 125.081 120.570 -0.081 0.000 2.330 201 I HA 0.404 4.573 4.170 -0.003 0.000 0.289 201 I C -0.209 175.861 176.117 -0.078 0.000 1.001 201 I CA -0.613 60.630 61.300 -0.094 0.000 1.193 201 I CB 1.118 39.053 38.000 -0.108 0.000 1.345 201 I HN 0.488 nan 8.210 nan 0.000 0.461 202 I N 8.518 129.046 120.570 -0.070 0.000 2.388 202 I HA 0.322 4.490 4.170 -0.003 0.000 0.281 202 I C -2.356 173.724 176.117 -0.062 0.000 1.046 202 I CA -1.941 59.323 61.300 -0.060 0.000 1.187 202 I CB 0.985 38.957 38.000 -0.046 0.000 1.351 202 I HN 0.190 nan 8.210 nan 0.000 0.472 203 P HA 0.049 nan 4.420 nan 0.000 0.269 203 P C 0.724 177.996 177.300 -0.046 0.000 1.215 203 P CA -0.323 62.736 63.100 -0.069 0.000 0.780 203 P CB 0.648 32.293 31.700 -0.092 0.000 0.898 204 M N 2.010 121.591 119.600 -0.032 0.000 2.358 204 M HA -0.163 4.315 4.480 -0.003 0.000 0.264 204 M C 1.009 177.294 176.300 -0.025 0.000 1.064 204 M CA 1.788 57.070 55.300 -0.031 0.000 1.093 204 M CB -1.074 31.514 32.600 -0.020 0.000 1.401 204 M HN 0.232 nan 8.290 nan 0.000 0.440 205 D N 0.296 120.681 120.400 -0.024 0.000 2.123 205 D HA -0.177 4.461 4.640 -0.003 0.000 0.196 205 D C 1.466 177.752 176.300 -0.023 0.000 0.992 205 D CA 1.645 55.632 54.000 -0.021 0.000 0.833 205 D CB -0.389 40.396 40.800 -0.024 0.000 0.954 205 D HN 0.419 nan 8.370 nan 0.000 0.455 206 D N 0.186 120.567 120.400 -0.030 0.000 2.104 206 D HA -0.116 4.522 4.640 -0.003 0.000 0.194 206 D C 2.302 178.588 176.300 -0.025 0.000 0.994 206 D CA 0.475 54.458 54.000 -0.029 0.000 0.830 206 D CB -0.303 40.477 40.800 -0.034 0.000 0.959 206 D HN 0.038 nan 8.370 nan 0.000 0.452 207 V N 0.542 120.439 119.914 -0.029 0.000 2.287 207 V HA -0.259 3.860 4.120 -0.003 0.000 0.248 207 V C 2.417 178.501 176.094 -0.018 0.000 1.053 207 V CA 2.053 64.336 62.300 -0.028 0.000 1.027 207 V CB -0.829 30.970 31.823 -0.039 0.000 0.646 207 V HN 0.260 nan 8.190 nan 0.000 0.447 208 T N 0.263 114.809 114.554 -0.014 0.000 2.708 208 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 208 T C 2.061 176.758 174.700 -0.005 0.000 1.037 208 T CA 1.653 63.750 62.100 -0.006 0.000 1.146 208 T CB -0.418 68.448 68.868 -0.003 0.000 0.865 208 T HN 0.570 nan 8.240 nan 0.000 0.435 209 A N 0.870 123.685 122.820 -0.008 0.000 1.873 209 A HA 0.035 4.353 4.320 -0.003 0.000 0.215 209 A C 1.150 178.730 177.584 -0.007 0.000 1.186 209 A CA 1.404 53.436 52.037 -0.008 0.000 0.616 209 A CB -0.130 18.863 19.000 -0.010 0.000 0.823 209 A HN 0.497 nan 8.150 nan 0.000 0.442 210 D N -1.533 118.861 120.400 -0.010 0.000 2.337 210 D HA 0.216 4.854 4.640 -0.003 0.000 0.238 210 D C 0.429 176.722 176.300 -0.012 0.000 1.331 210 D CA -0.503 53.491 54.000 -0.009 0.000 0.967 210 D CB 0.371 41.165 40.800 -0.010 0.000 1.382 210 D HN -0.019 nan 8.370 nan 0.000 0.549 211 L N 3.046 124.263 121.223 -0.010 0.000 2.093 211 L HA 0.044 4.382 4.340 -0.003 0.000 0.208 211 L C 1.794 178.657 176.870 -0.012 0.000 1.085 211 L CA 2.137 56.970 54.840 -0.013 0.000 0.755 211 L CB -0.964 41.089 42.059 -0.010 0.000 0.904 211 L HN 0.519 nan 8.230 nan 0.000 0.435 212 A N 0.002 122.817 122.820 -0.009 0.000 1.908 212 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 212 A C 2.347 179.925 177.584 -0.010 0.000 1.181 212 A CA 1.736 53.768 52.037 -0.008 0.000 0.627 212 A CB -1.246 17.750 19.000 -0.006 0.000 0.818 212 A HN 0.510 nan 8.150 nan 0.000 0.445 213 G N -0.858 107.935 108.800 -0.011 0.000 2.408 213 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.217 213 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.217 213 G C 1.485 176.377 174.900 -0.013 0.000 1.150 213 G CA 1.085 46.178 45.100 -0.012 0.000 0.776 213 G HN 0.317 nan 8.290 nan 0.000 0.542 214 V N 1.242 121.147 119.914 -0.015 0.000 2.295 214 V HA -0.149 3.969 4.120 -0.003 0.000 0.246 214 V C 2.906 178.993 176.094 -0.012 0.000 1.049 214 V CA 1.487 63.777 62.300 -0.017 0.000 1.024 214 V CB -0.465 31.343 31.823 -0.024 0.000 0.648 214 V HN 0.356 nan 8.190 nan 0.000 0.447 215 L N 0.246 121.462 121.223 -0.012 0.000 2.131 215 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 215 L C 2.632 179.499 176.870 -0.006 0.000 1.092 215 L CA 1.464 56.299 54.840 -0.008 0.000 0.759 215 L CB -0.851 41.201 42.059 -0.011 0.000 0.903 215 L HN 0.375 nan 8.230 nan 0.000 0.435 216 A N -0.549 122.266 122.820 -0.008 0.000 2.121 216 A HA -0.163 4.156 4.320 -0.003 0.000 0.218 216 A C 2.070 179.650 177.584 -0.007 0.000 1.154 216 A CA 1.049 53.080 52.037 -0.009 0.000 0.679 216 A CB -0.261 18.733 19.000 -0.010 0.000 0.795 216 A HN 0.515 nan 8.150 nan 0.000 0.458 217 Q N -0.607 119.191 119.800 -0.003 0.000 2.360 217 Q HA 0.293 4.631 4.340 -0.003 0.000 0.202 217 Q C -0.313 175.696 176.000 0.015 0.000 0.915 217 Q CA -0.262 55.542 55.803 0.002 0.000 0.943 217 Q CB 0.151 28.891 28.738 0.002 0.000 1.064 217 Q HN 0.575 nan 8.270 nan 0.000 0.511 218 L N 2.695 123.927 121.223 0.015 0.000 2.436 218 L HA 0.258 4.597 4.340 -0.003 0.000 0.265 218 L C -1.758 175.122 176.870 0.016 0.000 1.168 218 L CA -1.977 52.882 54.840 0.031 0.000 0.815 218 L CB -0.031 42.048 42.059 0.034 0.000 1.109 218 L HN -0.019 nan 8.230 nan 0.000 0.462 219 P HA 0.125 nan 4.420 nan 0.000 0.271 219 P C -1.161 176.105 177.300 -0.056 0.000 1.233 219 P CA -0.176 62.913 63.100 -0.019 0.000 0.789 219 P CB 0.653 32.356 31.700 0.006 0.000 0.951 220 R N -0.151 120.295 120.500 -0.090 0.000 2.538 220 R HA 0.480 4.819 4.340 -0.003 0.000 0.292 220 R C 0.351 176.585 176.300 -0.109 0.000 1.008 220 R CA -0.247 55.804 56.100 -0.082 0.000 0.896 220 R CB 1.628 31.895 30.300 -0.056 0.000 1.187 220 R HN 0.825 nan 8.270 nan 0.000 0.440 221 G N 2.026 110.765 108.800 -0.102 0.000 2.198 221 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.260 221 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.260 221 G C -0.058 174.752 174.900 -0.150 0.000 1.025 221 G CA 0.157 45.195 45.100 -0.102 0.000 0.769 221 G HN 0.395 nan 8.290 nan 0.000 0.507 222 Q N -0.426 119.243 119.800 -0.219 0.000 2.306 222 Q HA 0.405 4.744 4.340 -0.003 0.000 0.269 222 Q C -0.055 175.809 176.000 -0.227 0.000 1.053 222 Q CA -0.986 54.619 55.803 -0.329 0.000 0.879 222 Q CB 0.742 29.028 28.738 -0.753 0.000 1.344 222 Q HN 0.264 nan 8.270 nan 0.000 0.464 223 N N 0.533 119.127 118.700 -0.177 0.000 2.408 223 N HA 0.267 5.005 4.740 -0.003 0.000 0.257 223 N C -0.933 174.534 175.510 -0.071 0.000 1.064 223 N CA 0.005 53.007 53.050 -0.079 0.000 0.952 223 N CB 1.132 39.621 38.487 0.004 0.000 1.093 223 N HN 0.163 nan 8.380 nan 0.000 0.490 224 V N 3.266 123.101 119.914 -0.131 0.000 2.495 224 V HA 0.281 4.399 4.120 -0.003 0.000 0.298 224 V C -0.715 175.235 176.094 -0.241 0.000 1.031 224 V CA -0.890 61.303 62.300 -0.179 0.000 0.871 224 V CB 1.505 33.126 31.823 -0.337 0.000 0.988 224 V HN 0.510 nan 8.190 nan 0.000 0.432 225 Y N 4.676 124.817 120.300 -0.266 0.000 2.331 225 Y HA 0.623 5.172 4.550 -0.003 0.000 0.338 225 Y C -0.722 175.096 175.900 -0.138 0.000 0.992 225 Y CA -0.819 57.132 58.100 -0.249 0.000 1.121 225 Y CB 1.196 39.490 38.460 -0.277 0.000 1.184 225 Y HN 0.547 nan 8.280 nan 0.000 0.469 226 F N 4.066 123.815 119.950 -0.334 0.000 2.404 226 F HA 0.370 4.895 4.527 -0.003 0.000 0.345 226 F C 0.405 176.113 175.800 -0.153 0.000 1.110 226 F CA -0.525 57.376 58.000 -0.165 0.000 1.130 226 F CB 1.493 40.407 39.000 -0.143 0.000 1.129 226 F HN 0.419 nan 8.300 nan 0.000 0.500 227 S N 3.652 119.553 115.700 0.336 0.000 2.733 227 S HA 0.518 4.987 4.470 -0.003 0.000 0.307 227 S C -1.111 173.648 174.600 0.265 0.000 1.127 227 S CA -0.583 57.854 58.200 0.395 0.000 1.097 227 S CB 0.693 64.336 63.200 0.738 0.000 1.003 227 S HN 0.342 nan 8.310 nan 0.000 0.477 228 V N 5.176 125.183 119.914 0.155 0.000 2.311 228 V HA 0.376 4.495 4.120 -0.003 0.000 0.275 228 V C -0.063 176.075 176.094 0.073 0.000 1.022 228 V CA -0.844 61.519 62.300 0.105 0.000 0.830 228 V CB 1.274 33.155 31.823 0.096 0.000 1.012 228 V HN 0.812 nan 8.190 nan 0.000 0.452 229 D N 4.054 124.498 120.400 0.072 0.000 2.313 229 D HA 0.146 4.784 4.640 -0.003 0.000 0.239 229 D C 1.176 177.572 176.300 0.160 0.000 1.142 229 D CA -0.340 53.682 54.000 0.037 0.000 0.847 229 D CB 2.170 43.052 40.800 0.137 0.000 1.082 229 D HN 0.382 nan 8.370 nan 0.000 0.480 230 V N 2.106 122.136 119.914 0.192 0.000 2.688 230 V HA -0.223 3.896 4.120 -0.003 0.000 0.256 230 V C 1.296 177.586 176.094 0.326 0.000 1.084 230 V CA 1.996 64.487 62.300 0.319 0.000 1.103 230 V CB -0.798 31.145 31.823 0.200 0.000 0.688 230 V HN 0.561 nan 8.190 nan 0.000 0.480 231 D N 1.087 121.625 120.400 0.231 0.000 2.378 231 D HA 0.074 4.712 4.640 -0.003 0.000 0.227 231 D C 1.936 178.320 176.300 0.140 0.000 1.012 231 D CA 0.982 55.110 54.000 0.213 0.000 0.905 231 D CB -0.502 40.452 40.800 0.257 0.000 0.895 231 D HN 0.462 nan 8.370 nan 0.000 0.532 232 G N -0.722 108.121 108.800 0.072 0.000 2.448 232 G HA2 -0.027 3.932 3.960 -0.003 0.000 0.218 232 G HA3 -0.027 3.932 3.960 -0.003 0.000 0.218 232 G C 0.287 175.065 174.900 -0.203 0.000 1.135 232 G CA -0.137 44.894 45.100 -0.116 0.000 0.784 232 G HN 0.212 nan 8.290 nan 0.000 0.543 233 F N 0.800 120.772 119.950 0.037 0.000 2.382 233 F HA 0.244 4.770 4.527 -0.002 0.000 0.331 233 F C 0.858 176.685 175.800 0.045 0.000 1.121 233 F CA -1.121 56.899 58.000 0.034 0.000 1.183 233 F CB 0.662 39.687 39.000 0.043 0.000 1.207 233 F HN -0.113 nan 8.300 nan 0.000 0.555 234 D N 2.912 123.450 120.400 0.231 0.000 2.458 234 D HA 0.002 4.640 4.640 -0.003 0.000 0.243 234 D C -1.729 174.660 176.300 0.149 0.000 1.146 234 D CA -1.041 53.047 54.000 0.147 0.000 0.877 234 D CB 1.466 42.339 40.800 0.121 0.000 1.176 234 D HN 0.190 nan 8.370 nan 0.000 0.461 235 P HA -0.101 nan 4.420 nan 0.000 0.221 235 P C 0.776 178.127 177.300 0.085 0.000 1.145 235 P CA 1.013 64.176 63.100 0.104 0.000 0.795 235 P CB 0.182 31.938 31.700 0.093 0.000 0.775 236 A N -0.901 121.965 122.820 0.078 0.000 1.969 236 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 236 A C 2.204 179.824 177.584 0.060 0.000 1.169 236 A CA 1.502 53.576 52.037 0.061 0.000 0.635 236 A CB -1.390 17.643 19.000 0.055 0.000 0.810 236 A HN 0.057 nan 8.150 nan 0.000 0.445 237 V N -0.178 119.784 119.914 0.080 0.000 2.331 237 V HA 0.041 4.160 4.120 -0.003 0.000 0.242 237 V C 0.683 176.808 176.094 0.051 0.000 1.034 237 V CA 0.929 63.272 62.300 0.070 0.000 1.027 237 V CB -0.213 31.679 31.823 0.114 0.000 0.667 237 V HN 0.427 nan 8.190 nan 0.000 0.457 238 I N 2.363 122.982 120.570 0.081 0.000 2.621 238 I HA 0.256 4.424 4.170 -0.003 0.000 0.276 238 I C -1.773 174.396 176.117 0.087 0.000 1.118 238 I CA -1.973 59.367 61.300 0.067 0.000 1.159 238 I CB 0.810 38.853 38.000 0.072 0.000 1.357 238 I HN 0.207 nan 8.210 nan 0.000 0.513 239 P HA -0.025 nan 4.420 nan 0.000 0.225 239 P C 0.939 178.278 177.300 0.064 0.000 1.156 239 P CA 0.586 63.726 63.100 0.067 0.000 0.787 239 P CB 0.543 32.272 31.700 0.050 0.000 0.802 240 G N 0.031 108.866 108.800 0.058 0.000 2.916 240 G HA2 0.286 4.245 3.960 -0.003 0.000 0.280 240 G HA3 0.286 4.245 3.960 -0.003 0.000 0.280 240 G C -0.456 174.486 174.900 0.071 0.000 0.758 240 G CA 0.267 45.400 45.100 0.055 0.000 1.993 240 G HN 0.236 nan 8.290 nan 0.000 0.564 241 T N -0.163 114.435 114.554 0.073 0.000 2.886 241 T HA 0.351 4.700 4.350 -0.003 0.000 0.330 241 T C 1.303 176.048 174.700 0.076 0.000 1.488 241 T CA 0.252 62.405 62.100 0.088 0.000 1.054 241 T CB 1.457 70.401 68.868 0.126 0.000 1.348 241 T HN 0.201 nan 8.240 nan 0.000 0.489 242 S N 1.662 117.406 115.700 0.072 0.000 2.351 242 S HA -0.007 4.461 4.470 -0.003 0.000 0.220 242 S C 0.820 175.542 174.600 0.204 0.000 1.035 242 S CA 1.693 59.926 58.200 0.055 0.000 1.031 242 S CB -0.208 63.035 63.200 0.073 0.000 0.928 242 S HN 0.665 nan 8.310 nan 0.000 0.433 243 S N 3.356 119.204 115.700 0.246 0.000 2.252 243 S HA 0.412 4.880 4.470 -0.003 0.000 0.180 243 S C -2.627 172.139 174.600 0.276 0.000 1.534 243 S CA -1.100 57.283 58.200 0.305 0.000 1.141 243 S CB 1.470 64.795 63.200 0.210 0.000 1.122 243 S HN 0.531 nan 8.310 nan 0.000 0.475 244 P HA 0.375 nan 4.420 nan 0.000 0.271 244 P C -0.537 176.848 177.300 0.141 0.000 1.218 244 P CA -0.163 63.041 63.100 0.174 0.000 0.780 244 P CB 0.789 32.574 31.700 0.142 0.000 0.901 245 E N 2.932 123.191 120.200 0.098 0.000 2.246 245 E HA 0.402 4.750 4.350 -0.003 0.000 0.266 245 E C -2.462 174.166 176.600 0.047 0.000 0.880 245 E CA -2.805 53.624 56.400 0.050 0.000 0.762 245 E CB 1.443 31.130 29.700 -0.021 0.000 1.180 245 E HN 0.298 nan 8.360 nan 0.000 0.416 246 P HA 0.073 nan 4.420 nan 0.000 0.271 246 P C -0.806 176.516 177.300 0.036 0.000 1.233 246 P CA 0.129 63.256 63.100 0.045 0.000 0.789 246 P CB 0.402 32.127 31.700 0.041 0.000 0.951 247 D N -1.229 119.194 120.400 0.039 0.000 2.746 247 D HA -0.120 4.519 4.640 -0.003 0.000 0.241 247 D C 0.769 177.084 176.300 0.025 0.000 1.140 247 D CA 1.262 55.282 54.000 0.032 0.000 0.707 247 D CB -1.603 39.212 40.800 0.025 0.000 1.034 247 D HN 0.635 nan 8.370 nan 0.000 0.423 248 G N -0.653 108.169 108.800 0.036 0.000 2.671 248 G HA2 0.661 4.620 3.960 -0.003 0.000 0.275 248 G HA3 0.661 4.620 3.960 -0.003 0.000 0.275 248 G C 0.370 175.281 174.900 0.019 0.000 1.368 248 G CA -0.921 44.190 45.100 0.018 0.000 1.044 248 G HN 0.195 nan 8.290 nan 0.000 0.543 249 L N 0.884 122.087 121.223 -0.033 0.000 2.426 249 L HA 0.285 4.623 4.340 -0.003 0.000 0.271 249 L C 1.369 178.337 176.870 0.165 0.000 1.169 249 L CA -0.549 54.272 54.840 -0.032 0.000 0.836 249 L CB 0.864 42.752 42.059 -0.284 0.000 1.112 249 L HN 0.679 nan 8.230 nan 0.000 0.465 250 T N -1.603 113.051 114.554 0.166 0.000 2.849 250 T HA 0.072 4.420 4.350 -0.003 0.000 0.284 250 T C 0.891 175.813 174.700 0.369 0.000 1.004 250 T CA -0.340 61.901 62.100 0.234 0.000 1.021 250 T CB 0.688 69.647 68.868 0.152 0.000 1.013 250 T HN 0.534 nan 8.240 nan 0.000 0.527 251 Y N 1.592 122.012 120.300 0.200 0.000 2.114 251 Y HA -0.097 4.451 4.550 -0.002 0.000 0.282 251 Y C 2.702 178.703 175.900 0.168 0.000 1.165 251 Y CA 2.260 60.441 58.100 0.134 0.000 1.148 251 Y CB -0.976 37.454 38.460 -0.049 0.000 0.972 251 Y HN 0.826 nan 8.280 nan 0.000 0.504 252 A N 0.221 123.225 122.820 0.307 0.000 1.883 252 A HA -0.302 4.016 4.320 -0.003 0.000 0.217 252 A C 2.096 179.723 177.584 0.072 0.000 1.186 252 A CA 2.183 54.330 52.037 0.182 0.000 0.624 252 A CB -0.850 18.239 19.000 0.150 0.000 0.822 252 A HN 0.705 nan 8.150 nan 0.000 0.444 253 Q N -1.007 118.836 119.800 0.072 0.000 2.050 253 Q HA -0.091 4.248 4.340 -0.003 0.000 0.202 253 Q C 2.282 178.260 176.000 -0.037 0.000 0.980 253 Q CA 1.227 57.038 55.803 0.013 0.000 0.840 253 Q CB -0.481 28.261 28.738 0.006 0.000 0.898 253 Q HN 0.682 nan 8.270 nan 0.000 0.424 254 G N 0.744 109.530 108.800 -0.024 0.000 2.418 254 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.217 254 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.217 254 G C 1.374 176.211 174.900 -0.105 0.000 1.158 254 G CA 0.963 45.992 45.100 -0.119 0.000 0.771 254 G HN 0.175 nan 8.290 nan 0.000 0.545 255 M N 0.622 120.140 119.600 -0.136 0.000 2.132 255 M HA 0.143 4.621 4.480 -0.003 0.000 0.263 255 M C 2.356 178.593 176.300 -0.105 0.000 1.065 255 M CA 1.382 56.570 55.300 -0.188 0.000 1.122 255 M CB -0.337 32.119 32.600 -0.239 0.000 1.365 255 M HN 0.123 nan 8.290 nan 0.000 0.411 256 K N -0.372 119.992 120.400 -0.061 0.000 2.103 256 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 256 K C 1.906 178.475 176.600 -0.052 0.000 1.048 256 K CA 1.632 57.896 56.287 -0.039 0.000 0.930 256 K CB -0.388 32.101 32.500 -0.018 0.000 0.716 256 K HN 0.399 nan 8.250 nan 0.000 0.444 257 I N 0.959 121.485 120.570 -0.073 0.000 2.252 257 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 257 I C 2.147 178.214 176.117 -0.083 0.000 1.102 257 I CA 1.154 62.413 61.300 -0.069 0.000 1.385 257 I CB -0.204 37.742 38.000 -0.089 0.000 1.064 257 I HN 0.113 nan 8.210 nan 0.000 0.414 258 L N 0.419 121.533 121.223 -0.182 0.000 2.056 258 L HA -0.168 4.171 4.340 -0.003 0.000 0.207 258 L C 2.852 179.645 176.870 -0.127 0.000 1.078 258 L CA 1.252 55.888 54.840 -0.341 0.000 0.749 258 L CB -0.701 41.050 42.059 -0.512 0.000 0.901 258 L HN 0.228 nan 8.230 nan 0.000 0.433 259 A N 0.076 122.849 122.820 -0.078 0.000 1.902 259 A HA -0.165 4.154 4.320 -0.003 0.000 0.217 259 A C 2.533 180.112 177.584 -0.009 0.000 1.181 259 A CA 1.736 53.760 52.037 -0.022 0.000 0.623 259 A CB -0.695 18.290 19.000 -0.025 0.000 0.818 259 A HN 0.394 nan 8.150 nan 0.000 0.443 260 A N -0.121 122.692 122.820 -0.012 0.000 1.877 260 A HA 0.160 4.478 4.320 -0.003 0.000 0.216 260 A C 2.522 180.124 177.584 0.029 0.000 1.186 260 A CA 2.157 54.189 52.037 -0.010 0.000 0.620 260 A CB -1.069 17.925 19.000 -0.009 0.000 0.822 260 A HN 1.073 nan 8.150 nan 0.000 0.443 261 A N -0.258 122.622 122.820 0.099 0.000 1.933 261 A HA 0.186 4.504 4.320 -0.003 0.000 0.218 261 A C 2.412 180.096 177.584 0.167 0.000 1.175 261 A CA 1.961 54.098 52.037 0.167 0.000 0.628 261 A CB -0.890 18.324 19.000 0.356 0.000 0.814 261 A HN 1.100 nan 8.150 nan 0.000 0.444 262 A N -0.752 122.221 122.820 0.255 0.000 2.119 262 A HA 0.351 4.669 4.320 -0.003 0.000 0.217 262 A C 2.169 179.782 177.584 0.048 0.000 1.153 262 A CA 1.500 53.648 52.037 0.185 0.000 0.692 262 A CB -0.524 18.632 19.000 0.261 0.000 0.799 262 A HN 0.951 nan 8.150 nan 0.000 0.458 263 A N -0.634 122.179 122.820 -0.011 0.000 2.147 263 A HA 0.089 4.407 4.320 -0.003 0.000 0.211 263 A C 1.310 178.860 177.584 -0.057 0.000 1.160 263 A CA 0.697 52.674 52.037 -0.100 0.000 0.781 263 A CB -0.037 18.826 19.000 -0.230 0.000 0.842 263 A HN 0.455 nan 8.150 nan 0.000 0.475 264 N N 0.349 119.028 118.700 -0.035 0.000 2.197 264 N HA 0.137 4.875 4.740 -0.003 0.000 0.228 264 N C -0.845 174.635 175.510 -0.050 0.000 1.212 264 N CA 0.027 53.055 53.050 -0.038 0.000 0.883 264 N CB 0.515 38.981 38.487 -0.035 0.000 1.107 264 N HN 0.396 nan 8.380 nan 0.000 0.519 265 N N -0.320 118.347 118.700 -0.056 0.000 2.732 265 N HA 0.229 4.968 4.740 -0.003 0.000 0.259 265 N C -1.069 174.382 175.510 -0.098 0.000 1.402 265 N CA -0.260 52.734 53.050 -0.093 0.000 0.829 265 N CB 1.443 39.854 38.487 -0.127 0.000 1.495 265 N HN -0.270 nan 8.380 nan 0.000 0.511 266 T N 0.910 115.396 114.554 -0.114 0.000 2.727 266 T HA 0.277 4.625 4.350 -0.003 0.000 0.298 266 T C 0.235 174.849 174.700 -0.143 0.000 0.942 266 T CA -0.389 61.648 62.100 -0.106 0.000 0.997 266 T CB 0.296 69.118 68.868 -0.076 0.000 0.917 266 T HN 0.123 nan 8.240 nan 0.000 0.487 267 V N 5.394 125.207 119.914 -0.167 0.000 2.455 267 V HA 0.095 4.214 4.120 -0.003 0.000 0.273 267 V C 1.436 177.460 176.094 -0.116 0.000 1.045 267 V CA -0.142 62.019 62.300 -0.231 0.000 0.976 267 V CB 0.852 32.553 31.823 -0.203 0.000 0.993 267 V HN 0.861 nan 8.190 nan 0.000 0.475 268 V N 1.958 121.840 119.914 -0.054 0.000 3.660 268 V HA 0.752 4.870 4.120 -0.003 0.000 0.276 268 V C 0.725 176.979 176.094 0.266 0.000 1.317 268 V CA 0.791 63.175 62.300 0.140 0.000 1.097 268 V CB -0.156 31.838 31.823 0.286 0.000 0.863 268 V HN 1.047 nan 8.190 nan 0.000 0.438 269 G N -0.336 108.485 108.800 0.035 0.000 2.325 269 G HA2 0.509 4.467 3.960 -0.003 0.000 0.297 269 G HA3 0.509 4.467 3.960 -0.003 0.000 0.297 269 G C -2.108 172.563 174.900 -0.381 0.000 1.448 269 G CA -0.133 44.955 45.100 -0.020 0.000 0.838 269 G HN 0.725 nan 8.290 nan 0.000 0.579 270 L N 0.441 121.458 121.223 -0.342 0.000 2.505 270 L HA 0.746 5.084 4.340 -0.003 0.000 0.259 270 L C -1.823 174.981 176.870 -0.110 0.000 0.952 270 L CA -0.836 53.836 54.840 -0.280 0.000 0.840 270 L CB 2.434 44.503 42.059 0.018 0.000 1.358 270 L HN 0.918 nan 8.230 nan 0.000 0.409 271 D N 3.993 124.392 120.400 -0.002 0.000 2.527 271 D HA 0.480 5.118 4.640 -0.003 0.000 0.233 271 D C -1.482 174.890 176.300 0.120 0.000 1.063 271 D CA -0.543 53.572 54.000 0.190 0.000 0.880 271 D CB 2.290 43.318 40.800 0.380 0.000 1.457 271 D HN 0.446 nan 8.370 nan 0.000 0.475 272 L N 2.407 123.691 121.223 0.101 0.000 2.372 272 L HA 0.608 4.947 4.340 -0.003 0.000 0.273 272 L C -1.044 175.862 176.870 0.060 0.000 0.989 272 L CA -0.725 54.158 54.840 0.073 0.000 0.841 272 L CB 0.743 42.842 42.059 0.067 0.000 1.225 272 L HN 0.651 nan 8.230 nan 0.000 0.414 273 V N 2.164 122.082 119.914 0.007 0.000 3.113 273 V HA 0.720 4.838 4.120 -0.003 0.000 0.316 273 V C 0.274 176.369 176.094 0.001 0.000 1.125 273 V CA -0.578 61.709 62.300 -0.021 0.000 1.026 273 V CB 1.921 33.654 31.823 -0.149 0.000 1.080 273 V HN 0.764 nan 8.190 nan 0.000 0.444 274 E N -0.649 119.572 120.200 0.035 0.000 3.496 274 E HA -0.200 4.148 4.350 -0.003 0.000 0.300 274 E C -0.093 176.557 176.600 0.083 0.000 0.877 274 E CA 0.950 57.392 56.400 0.070 0.000 1.050 274 E CB -1.095 28.657 29.700 0.086 0.000 1.532 274 E HN 0.752 nan 8.360 nan 0.000 0.447 275 L N 0.599 121.871 121.223 0.082 0.000 2.416 275 L HA 0.304 4.643 4.340 -0.003 0.000 0.272 275 L C 0.246 177.169 176.870 0.087 0.000 1.161 275 L CA 0.524 55.416 54.840 0.087 0.000 0.845 275 L CB 0.555 42.667 42.059 0.088 0.000 1.119 275 L HN 0.139 nan 8.230 nan 0.000 0.464 276 A N 6.618 129.489 122.820 0.085 0.000 2.763 276 A HA 0.493 4.811 4.320 -0.003 0.000 0.325 276 A C -2.042 175.596 177.584 0.090 0.000 1.209 276 A CA -1.210 50.881 52.037 0.091 0.000 0.764 276 A CB 0.734 19.771 19.000 0.061 0.000 1.120 276 A HN 0.597 nan 8.150 nan 0.000 0.463 277 P HA -0.213 nan 4.420 nan 0.000 0.216 277 P C 1.384 178.711 177.300 0.045 0.000 1.153 277 P CA 1.647 64.793 63.100 0.075 0.000 0.858 277 P CB 0.063 31.816 31.700 0.089 0.000 0.789 278 N N -0.004 118.733 118.700 0.062 0.000 2.443 278 N HA -0.125 4.613 4.740 -0.003 0.000 0.184 278 N C 1.250 176.767 175.510 0.012 0.000 1.037 278 N CA 1.071 54.132 53.050 0.018 0.000 0.896 278 N CB -1.067 37.451 38.487 0.051 0.000 0.959 278 N HN 0.269 nan 8.380 nan 0.000 0.442 279 L N -0.622 120.615 121.223 0.022 0.000 2.607 279 L HA 0.209 4.548 4.340 -0.003 0.000 0.228 279 L C -0.069 176.808 176.870 0.013 0.000 1.123 279 L CA 0.040 54.884 54.840 0.008 0.000 0.890 279 L CB 0.029 42.090 42.059 0.003 0.000 1.103 279 L HN -0.035 nan 8.230 nan 0.000 0.468 280 D N 0.537 120.946 120.400 0.015 0.000 2.363 280 D HA 0.173 4.811 4.640 -0.003 0.000 0.258 280 D C -1.726 174.576 176.300 0.004 0.000 1.259 280 D CA -1.784 52.224 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 -0.151 nan 8.370 nan 0.000 0.524 281 P HA -0.090 nan 4.420 nan 0.000 0.234 281 P C 1.089 178.383 177.300 -0.009 0.000 1.167 281 P CA 0.750 63.844 63.100 -0.010 0.000 0.763 281 P CB 0.051 31.744 31.700 -0.012 0.000 0.835 282 T N -4.821 109.730 114.554 -0.004 0.000 3.067 282 T HA 0.203 4.551 4.350 -0.003 0.000 0.261 282 T C 1.727 176.423 174.700 -0.007 0.000 1.110 282 T CA 0.946 63.043 62.100 -0.006 0.000 1.113 282 T CB -1.063 67.802 68.868 -0.004 0.000 0.917 282 T HN 0.210 nan 8.240 nan 0.000 0.499 283 G N 2.560 111.358 108.800 -0.003 0.000 2.189 283 G HA2 -0.419 3.540 3.960 -0.003 0.000 0.267 283 G HA3 -0.419 3.540 3.960 -0.003 0.000 0.267 283 G C 1.052 175.950 174.900 -0.003 0.000 0.975 283 G CA 0.764 45.864 45.100 -0.001 0.000 0.644 283 G HN 0.843 nan 8.290 nan 0.000 0.537 284 R N 0.273 120.768 120.500 -0.008 0.000 2.148 284 R HA 0.137 4.475 4.340 -0.003 0.000 0.227 284 R C 2.303 178.593 176.300 -0.017 0.000 1.103 284 R CA 1.848 57.937 56.100 -0.019 0.000 0.983 284 R CB -0.578 29.709 30.300 -0.023 0.000 0.874 284 R HN 0.294 nan 8.270 nan 0.000 0.451 285 S N 1.806 117.506 115.700 -0.000 0.000 2.353 285 S HA -0.168 4.301 4.470 -0.003 0.000 0.222 285 S C 1.794 176.400 174.600 0.010 0.000 1.035 285 S CA 1.707 59.910 58.200 0.005 0.000 1.025 285 S CB -0.200 63.017 63.200 0.027 0.000 0.902 285 S HN 0.627 nan 8.310 nan 0.000 0.440 286 E N 1.533 121.748 120.200 0.024 0.000 2.152 286 E HA -0.070 4.278 4.350 -0.003 0.000 0.192 286 E C 2.051 178.669 176.600 0.030 0.000 0.983 286 E CA 0.708 57.133 56.400 0.041 0.000 0.818 286 E CB -0.615 29.116 29.700 0.053 0.000 0.758 286 E HN 0.442 nan 8.360 nan 0.000 0.467 287 L N 0.065 121.292 121.223 0.005 0.000 2.027 287 L HA -0.167 4.171 4.340 -0.003 0.000 0.206 287 L C 2.591 179.445 176.870 -0.027 0.000 1.074 287 L CA 0.721 55.554 54.840 -0.012 0.000 0.745 287 L CB -0.366 41.676 42.059 -0.029 0.000 0.898 287 L HN 0.096 nan 8.230 nan 0.000 0.433 288 L N -1.157 120.038 121.223 -0.045 0.000 2.093 288 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 288 L C 2.455 179.354 176.870 0.048 0.000 1.085 288 L CA 1.609 56.412 54.840 -0.061 0.000 0.755 288 L CB -0.585 41.418 42.059 -0.093 0.000 0.904 288 L HN 0.225 nan 8.230 nan 0.000 0.435 289 M N -1.378 118.230 119.600 0.014 0.000 2.254 289 M HA -0.032 4.447 4.480 -0.003 0.000 0.265 289 M C 2.379 178.737 176.300 0.097 0.000 1.066 289 M CA 1.424 56.739 55.300 0.025 0.000 1.123 289 M CB -1.326 31.283 32.600 0.016 0.000 1.388 289 M HN 0.281 nan 8.290 nan 0.000 0.425 290 A N 0.114 122.998 122.820 0.107 0.000 1.930 290 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 290 A C 2.368 180.029 177.584 0.127 0.000 1.175 290 A CA 1.582 53.717 52.037 0.163 0.000 0.627 290 A CB -0.653 18.409 19.000 0.103 0.000 0.815 290 A HN 0.472 nan 8.150 nan 0.000 0.443 291 R N -0.698 119.845 120.500 0.073 0.000 2.096 291 R HA -0.110 4.228 4.340 -0.003 0.000 0.235 291 R C 2.007 178.383 176.300 0.126 0.000 1.127 291 R CA 1.572 57.700 56.100 0.045 0.000 0.968 291 R CB -0.423 29.860 30.300 -0.029 0.000 0.861 291 R HN 0.413 nan 8.270 nan 0.000 0.440 292 L N 0.698 122.039 121.223 0.197 0.000 2.012 292 L HA -0.172 4.166 4.340 -0.003 0.000 0.210 292 L C 2.188 179.097 176.870 0.065 0.000 1.073 292 L CA 1.541 56.438 54.840 0.096 0.000 0.748 292 L CB -0.347 41.683 42.059 -0.049 0.000 0.891 292 L HN 0.010 nan 8.230 nan 0.000 0.431 293 V N -0.701 119.289 119.914 0.127 0.000 2.295 293 V HA -0.326 3.793 4.120 -0.003 0.000 0.246 293 V C 2.559 178.787 176.094 0.223 0.000 1.049 293 V CA 1.901 64.309 62.300 0.179 0.000 1.024 293 V CB -0.603 31.395 31.823 0.291 0.000 0.648 293 V HN 0.414 nan 8.190 nan 0.000 0.447 294 M N -0.493 119.235 119.600 0.214 0.000 2.175 294 M HA -0.147 4.332 4.480 -0.003 0.000 0.264 294 M C 2.167 178.502 176.300 0.058 0.000 1.063 294 M CA 1.598 57.006 55.300 0.180 0.000 1.119 294 M CB -1.205 31.444 32.600 0.082 0.000 1.377 294 M HN 0.504 nan 8.290 nan 0.000 0.415 295 E N -0.310 119.881 120.200 -0.014 0.000 2.106 295 E HA -0.131 4.218 4.350 -0.003 0.000 0.192 295 E C 1.666 178.291 176.600 0.041 0.000 0.984 295 E CA 1.466 57.843 56.400 -0.038 0.000 0.806 295 E CB 0.226 29.925 29.700 -0.002 0.000 0.750 295 E HN 0.401 nan 8.360 nan 0.000 0.458 296 T N 1.258 115.842 114.554 0.050 0.000 2.746 296 T HA -0.116 4.232 4.350 -0.003 0.000 0.267 296 T C 1.811 176.610 174.700 0.165 0.000 1.039 296 T CA 1.018 63.148 62.100 0.050 0.000 1.142 296 T CB -0.134 68.723 68.868 -0.019 0.000 0.866 296 T HN 0.161 nan 8.240 nan 0.000 0.444 297 L N 0.362 121.728 121.223 0.237 0.000 2.083 297 L HA -0.116 4.223 4.340 -0.003 0.000 0.209 297 L C 2.906 180.024 176.870 0.413 0.000 1.083 297 L CA 0.822 55.888 54.840 0.378 0.000 0.752 297 L CB -0.748 41.575 42.059 0.440 0.000 0.899 297 L HN 0.385 nan 8.230 nan 0.000 0.433 298 C N -0.108 119.366 119.300 0.289 0.000 2.413 298 C HA -0.147 4.311 4.460 -0.003 0.000 0.277 298 C C 2.778 177.926 174.990 0.264 0.000 1.228 298 C CA 0.639 59.815 59.018 0.263 0.000 1.731 298 C CB -0.700 27.126 27.740 0.143 0.000 2.042 298 C HN 0.510 nan 8.230 nan 0.000 0.468 299 E N 0.541 120.868 120.200 0.213 0.000 2.085 299 E HA -0.153 4.196 4.350 -0.003 0.000 0.194 299 E C 2.277 179.028 176.600 0.252 0.000 0.994 299 E CA 1.140 57.672 56.400 0.220 0.000 0.801 299 E CB -0.698 29.079 29.700 0.129 0.000 0.743 299 E HN 0.525 nan 8.360 nan 0.000 0.453 300 V N 0.763 120.804 119.914 0.212 0.000 2.233 300 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 300 V C 2.165 178.263 176.094 0.008 0.000 1.050 300 V CA 1.885 64.239 62.300 0.092 0.000 1.010 300 V CB -0.657 31.180 31.823 0.023 0.000 0.637 300 V HN 0.129 nan 8.190 nan 0.000 0.444 301 F N 0.087 120.111 119.950 0.123 0.000 2.604 301 F HA -0.037 4.488 4.527 -0.003 0.000 0.298 301 F C 1.879 177.715 175.800 0.060 0.000 1.131 301 F CA 1.330 59.382 58.000 0.087 0.000 1.457 301 F CB -0.297 38.754 39.000 0.086 0.000 1.095 301 F HN 0.206 nan 8.300 nan 0.000 0.574 302 D N -1.725 118.803 120.400 0.214 0.000 2.328 302 D HA -0.019 4.619 4.640 -0.003 0.000 0.226 302 D C 0.582 176.651 176.300 -0.385 0.000 1.066 302 D CA 0.894 54.890 54.000 -0.006 0.000 0.861 302 D CB -0.093 40.734 40.800 0.045 0.000 0.912 302 D HN 0.299 nan 8.370 nan 0.000 0.521 303 H N -2.485 116.621 119.070 0.059 0.000 3.627 303 H HA 0.234 4.789 4.556 -0.003 0.000 0.262 303 H C -0.098 175.226 175.328 -0.005 0.000 1.166 303 H CA -0.343 55.722 56.048 0.028 0.000 1.122 303 H CB 0.447 30.225 29.762 0.026 0.000 1.787 303 H HN -0.157 nan 8.280 nan 0.000 0.783 304 V N 2.011 121.949 119.914 0.040 0.000 3.061 304 V HA -0.105 4.014 4.120 -0.003 0.000 0.306 304 V C 0.716 176.808 176.094 -0.004 0.000 1.118 304 V CA 0.077 62.358 62.300 -0.031 0.000 1.231 304 V CB 0.211 31.956 31.823 -0.129 0.000 0.956 304 V HN 0.118 nan 8.190 nan 0.000 0.499 305 L N 0.000 121.213 121.223 -0.017 0.000 2.949 305 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 305 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 305 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502