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 1woh_1_B 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 3.956 3.960 -0.007 0.000 0.244 3 G C 0.000 174.853 174.900 -0.079 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 4 P HA 0.736 nan 4.420 nan 0.000 0.282 4 P C -0.652 176.554 177.300 -0.156 0.000 1.249 4 P CA -0.006 63.025 63.100 -0.115 0.000 0.806 4 P CB 1.582 33.212 31.700 -0.117 0.000 0.984 5 A N 1.929 124.661 122.820 -0.147 0.000 2.340 5 A HA 0.437 4.753 4.320 -0.007 0.000 0.331 5 A C 0.052 177.535 177.584 -0.168 0.000 1.140 5 A CA -0.707 51.237 52.037 -0.155 0.000 0.801 5 A CB 0.493 19.428 19.000 -0.108 0.000 1.234 5 A HN 0.710 nan 8.150 nan 0.000 0.469 6 H N 1.193 120.187 119.070 -0.127 0.000 2.790 6 H HA 0.159 4.710 4.556 -0.008 0.000 0.358 6 H C 0.183 175.374 175.328 -0.229 0.000 1.103 6 H CA 0.271 56.218 56.048 -0.168 0.000 1.426 6 H CB 0.673 30.342 29.762 -0.154 0.000 1.424 6 H HN 0.361 nan 8.280 nan 0.000 0.599 7 L N 3.599 124.698 121.223 -0.206 0.000 2.468 7 L HA 0.103 4.438 4.340 -0.007 0.000 0.254 7 L C -0.942 175.683 176.870 -0.409 0.000 1.171 7 L CA -1.678 52.927 54.840 -0.393 0.000 0.809 7 L CB 0.012 41.613 42.059 -0.764 0.000 1.155 7 L HN 0.426 nan 8.230 nan 0.000 0.473 8 P HA -0.184 nan 4.420 nan 0.000 0.217 8 P C 1.019 178.242 177.300 -0.129 0.000 1.148 8 P CA 1.619 64.622 63.100 -0.162 0.000 0.828 8 P CB -0.017 31.651 31.700 -0.053 0.000 0.783 9 Y N -2.424 117.856 120.300 -0.034 0.000 2.529 9 Y HA 0.435 4.982 4.550 -0.005 0.000 0.290 9 Y C 1.020 176.878 175.900 -0.070 0.000 1.177 9 Y CA -0.608 57.465 58.100 -0.044 0.000 1.305 9 Y CB -0.845 37.597 38.460 -0.029 0.000 1.047 9 Y HN -0.251 nan 8.280 nan 0.000 0.522 10 G N -0.246 108.403 108.800 -0.251 0.000 2.432 10 G HA2 0.556 4.511 3.960 -0.007 0.000 0.331 10 G HA3 0.556 4.511 3.960 -0.007 0.000 0.331 10 G C -0.139 174.415 174.900 -0.576 0.000 1.170 10 G CA -0.364 44.563 45.100 -0.289 0.000 0.943 10 G HN 0.808 nan 8.290 nan 0.000 0.483 11 G N -0.392 107.981 108.800 -0.712 0.000 2.730 11 G HA2 0.013 3.969 3.960 -0.007 0.000 0.686 11 G HA3 0.013 3.969 3.960 -0.007 0.000 0.686 11 G C -0.285 174.460 174.900 -0.259 0.000 1.343 11 G CA -0.640 44.081 45.100 -0.631 0.000 0.826 11 G HN 0.786 nan 8.290 nan 0.000 0.582 12 I N 2.075 122.547 120.570 -0.162 0.000 2.588 12 I HA 0.227 4.392 4.170 -0.007 0.000 0.283 12 I C -1.217 174.855 176.117 -0.074 0.000 1.119 12 I CA -1.861 59.388 61.300 -0.085 0.000 1.419 12 I CB 0.578 38.549 38.000 -0.049 0.000 1.394 12 I HN 0.369 nan 8.210 nan 0.000 0.562 13 P HA 0.157 nan 4.420 nan 0.000 0.280 13 P C -0.539 176.765 177.300 0.007 0.000 1.386 13 P CA -0.163 62.922 63.100 -0.025 0.000 0.899 13 P CB 0.014 31.712 31.700 -0.003 0.000 1.098 14 T N 0.216 114.768 114.554 -0.003 0.000 2.885 14 T HA 0.416 4.761 4.350 -0.007 0.000 0.285 14 T C -0.212 174.521 174.700 0.056 0.000 1.019 14 T CA -0.937 61.185 62.100 0.037 0.000 1.010 14 T CB 0.951 69.822 68.868 0.006 0.000 1.022 14 T HN 0.050 nan 8.240 nan 0.000 0.466 15 F N 2.904 122.847 119.950 -0.012 0.000 2.593 15 F HA 0.327 4.852 4.527 -0.003 0.000 0.393 15 F C 1.447 177.223 175.800 -0.040 0.000 1.037 15 F CA 0.714 58.714 58.000 -0.001 0.000 1.195 15 F CB -0.544 38.481 39.000 0.041 0.000 1.034 15 F HN 1.207 nan 8.300 nan 0.000 0.552 16 A N 4.373 126.774 122.820 -0.699 0.000 2.945 16 A HA -0.339 3.977 4.320 -0.007 0.000 0.263 16 A C 1.549 178.908 177.584 -0.375 0.000 1.293 16 A CA 1.313 52.980 52.037 -0.618 0.000 0.944 16 A CB -2.200 16.333 19.000 -0.778 0.000 1.093 16 A HN 1.092 nan 8.150 nan 0.000 0.786 17 R N -3.569 116.791 120.500 -0.233 0.000 3.525 17 R HA -0.174 4.161 4.340 -0.007 0.000 0.276 17 R C 0.305 176.532 176.300 -0.122 0.000 1.116 17 R CA 1.178 57.187 56.100 -0.151 0.000 0.745 17 R CB -2.112 28.093 30.300 -0.158 0.000 1.185 17 R HN 2.197 nan 8.270 nan 0.000 0.454 18 A N 1.083 123.853 122.820 -0.084 0.000 2.271 18 A HA 0.647 4.963 4.320 -0.007 0.000 0.288 18 A C -2.025 175.540 177.584 -0.031 0.000 1.094 18 A CA -1.128 50.891 52.037 -0.030 0.000 0.828 18 A CB 0.327 19.369 19.000 0.071 0.000 1.091 18 A HN 0.238 nan 8.150 nan 0.000 0.493 19 P HA 0.191 nan 4.420 nan 0.000 0.271 19 P C -0.657 176.582 177.300 -0.102 0.000 1.218 19 P CA -0.189 62.876 63.100 -0.059 0.000 0.780 19 P CB 0.566 32.236 31.700 -0.051 0.000 0.901 20 L N 4.638 125.805 121.223 -0.093 0.000 2.371 20 L HA 0.405 4.741 4.340 -0.007 0.000 0.272 20 L C -0.110 176.651 176.870 -0.181 0.000 1.124 20 L CA -0.107 54.664 54.840 -0.116 0.000 0.816 20 L CB 0.838 42.860 42.059 -0.063 0.000 1.129 20 L HN 0.379 nan 8.230 nan 0.000 0.448 21 V N 1.326 121.084 119.914 -0.260 0.000 3.202 21 V HA 0.642 4.757 4.120 -0.007 0.000 0.306 21 V C -1.216 174.769 176.094 -0.181 0.000 1.283 21 V CA -1.016 61.082 62.300 -0.337 0.000 1.065 21 V CB 1.925 33.191 31.823 -0.928 0.000 1.079 21 V HN 0.715 nan 8.190 nan 0.000 0.448 22 Q N 0.779 120.568 119.800 -0.018 0.000 2.245 22 Q HA 0.495 4.830 4.340 -0.007 0.000 0.256 22 Q C -2.184 174.024 176.000 0.346 0.000 0.942 22 Q CA -2.183 53.697 55.803 0.129 0.000 0.896 22 Q CB 1.766 30.584 28.738 0.133 0.000 1.272 22 Q HN 0.518 nan 8.270 nan 0.000 0.442 23 P HA -0.204 nan 4.420 nan 0.000 0.215 23 P C 0.470 177.947 177.300 0.295 0.000 1.163 23 P CA 1.694 64.992 63.100 0.329 0.000 0.894 23 P CB 0.232 32.044 31.700 0.187 0.000 0.791 24 D N -1.326 119.184 120.400 0.183 0.000 2.395 24 D HA 0.097 4.733 4.640 -0.007 0.000 0.226 24 D C 0.871 177.236 176.300 0.108 0.000 1.146 24 D CA -0.158 53.897 54.000 0.092 0.000 0.830 24 D CB -0.569 40.262 40.800 0.051 0.000 0.958 24 D HN 0.015 nan 8.370 nan 0.000 0.501 25 G N 0.131 109.083 108.800 0.254 0.000 2.563 25 G HA2 0.172 4.127 3.960 -0.007 0.000 0.283 25 G HA3 0.172 4.127 3.960 -0.007 0.000 0.283 25 G C -0.662 174.341 174.900 0.171 0.000 1.309 25 G CA -0.614 44.654 45.100 0.279 0.000 1.022 25 G HN 0.151 nan 8.290 nan 0.000 0.501 26 D N 0.544 121.066 120.400 0.204 0.000 2.479 26 D HA 0.372 5.007 4.640 -0.007 0.000 0.218 26 D C -0.043 176.378 176.300 0.202 0.000 1.131 26 D CA -0.590 53.462 54.000 0.087 0.000 0.916 26 D CB 0.035 40.879 40.800 0.072 0.000 1.022 26 D HN 0.441 nan 8.370 nan 0.000 0.515 27 W N 1.701 123.010 121.300 0.014 0.000 2.989 27 W HA 0.489 5.145 4.660 -0.007 0.000 0.344 27 W C -1.803 174.725 176.519 0.015 0.000 1.233 27 W CA -0.899 56.456 57.345 0.016 0.000 1.187 27 W CB 0.588 30.060 29.460 0.021 0.000 1.443 27 W HN 0.117 nan 8.180 nan 0.000 0.573 28 Q N 0.941 120.920 119.800 0.299 0.000 2.391 28 Q HA 0.715 5.051 4.340 -0.007 0.000 0.279 28 Q C -1.135 175.067 176.000 0.337 0.000 1.028 28 Q CA -0.604 55.282 55.803 0.137 0.000 0.836 28 Q CB 3.058 31.802 28.738 0.010 0.000 1.414 28 Q HN 0.734 nan 8.270 nan 0.000 0.397 29 A N 0.894 123.892 122.820 0.296 0.000 2.608 29 A HA 0.384 4.700 4.320 -0.007 0.000 0.292 29 A C -0.647 177.019 177.584 0.137 0.000 1.066 29 A CA -0.594 51.578 52.037 0.225 0.000 0.676 29 A CB 1.097 20.258 19.000 0.268 0.000 1.277 29 A HN 0.737 nan 8.150 nan 0.000 0.413 30 D N -0.337 120.092 120.400 0.049 0.000 2.084 30 D HA -0.011 4.625 4.640 -0.007 0.000 0.194 30 D C 0.564 176.880 176.300 0.027 0.000 0.990 30 D CA 2.053 56.086 54.000 0.055 0.000 0.826 30 D CB 0.052 40.819 40.800 -0.055 0.000 0.971 30 D HN 0.291 nan 8.370 nan 0.000 0.453 31 V N 0.369 120.152 119.914 -0.219 0.000 2.495 31 V HA 0.648 4.763 4.120 -0.007 0.000 0.298 31 V C -0.275 175.782 176.094 -0.062 0.000 1.031 31 V CA -0.874 61.287 62.300 -0.232 0.000 0.871 31 V CB 1.752 33.133 31.823 -0.738 0.000 0.988 31 V HN 0.167 nan 8.190 nan 0.000 0.432 32 A N 3.556 126.397 122.820 0.035 0.000 2.374 32 A HA 0.939 5.255 4.320 -0.007 0.000 0.305 32 A C -0.222 177.355 177.584 -0.012 0.000 1.053 32 A CA -0.338 51.746 52.037 0.079 0.000 0.726 32 A CB 1.545 20.715 19.000 0.283 0.000 1.229 32 A HN 1.308 nan 8.150 nan 0.000 0.431 33 A N 1.479 124.294 122.820 -0.008 0.000 2.312 33 A HA 0.792 5.107 4.320 -0.007 0.000 0.328 33 A C -0.899 176.658 177.584 -0.046 0.000 1.158 33 A CA -0.425 51.546 52.037 -0.110 0.000 0.821 33 A CB 0.876 19.792 19.000 -0.140 0.000 1.170 33 A HN 1.810 nan 8.150 nan 0.000 0.490 34 L N 1.806 123.012 121.223 -0.027 0.000 2.476 34 L HA 0.706 5.041 4.340 -0.007 0.000 0.269 34 L C 0.120 177.081 176.870 0.152 0.000 0.965 34 L CA 0.131 55.045 54.840 0.123 0.000 0.845 34 L CB 1.779 44.017 42.059 0.298 0.000 1.259 34 L HN 0.844 nan 8.230 nan 0.000 0.403 35 G N 3.210 112.074 108.800 0.106 0.000 2.425 35 G HA2 0.586 4.542 3.960 -0.007 0.000 0.302 35 G HA3 0.586 4.542 3.960 -0.007 0.000 0.302 35 G C -1.254 173.711 174.900 0.108 0.000 1.159 35 G CA -0.485 44.673 45.100 0.098 0.000 0.865 35 G HN 0.555 nan 8.290 nan 0.000 0.515 36 V N 2.982 122.958 119.914 0.102 0.000 2.465 36 V HA 0.251 4.366 4.120 -0.007 0.000 0.263 36 V C -2.091 174.070 176.094 0.113 0.000 0.981 36 V CA -1.153 61.202 62.300 0.092 0.000 0.838 36 V CB 1.868 33.729 31.823 0.064 0.000 1.068 36 V HN 0.721 nan 8.190 nan 0.000 0.458 37 P HA 0.114 nan 4.420 nan 0.000 0.231 37 P C -0.624 176.719 177.300 0.071 0.000 1.756 37 P CA 0.157 63.282 63.100 0.042 0.000 0.990 37 P CB -0.294 31.400 31.700 -0.009 0.000 1.973 38 F N 3.221 123.147 119.950 -0.040 0.000 2.427 38 F HA 0.320 4.842 4.527 -0.008 0.000 0.348 38 F C 0.101 175.890 175.800 -0.019 0.000 1.125 38 F CA -0.653 57.329 58.000 -0.030 0.000 0.989 38 F CB 1.573 40.573 39.000 0.000 0.000 1.165 38 F HN -0.074 nan 8.300 nan 0.000 0.442 39 D N 4.537 124.688 120.400 -0.416 0.000 2.594 39 D HA 0.018 4.654 4.640 -0.007 0.000 0.256 39 D C 0.934 177.029 176.300 -0.342 0.000 1.393 39 D CA 0.107 53.954 54.000 -0.256 0.000 0.797 39 D CB -0.974 39.744 40.800 -0.138 0.000 1.110 39 D HN 0.547 nan 8.370 nan 0.000 0.495 40 I N -3.274 116.889 120.570 -0.678 0.000 3.564 40 I HA 0.412 4.578 4.170 -0.007 0.000 0.294 40 I C 1.527 177.531 176.117 -0.188 0.000 1.289 40 I CA 0.198 61.252 61.300 -0.410 0.000 1.325 40 I CB 0.167 37.903 38.000 -0.441 0.000 1.039 40 I HN 0.029 nan 8.210 nan 0.000 0.474 41 A N 1.555 124.328 122.820 -0.078 0.000 2.169 41 A HA 0.357 4.673 4.320 -0.007 0.000 0.210 41 A C 1.097 178.750 177.584 0.115 0.000 1.168 41 A CA -0.150 51.979 52.037 0.153 0.000 0.813 41 A CB -0.369 18.871 19.000 0.399 0.000 0.861 41 A HN 0.502 nan 8.150 nan 0.000 0.481 42 L N -3.247 118.021 121.223 0.075 0.000 2.464 42 L HA 0.679 5.014 4.340 -0.007 0.000 0.264 42 L C 0.995 177.912 176.870 0.078 0.000 1.199 42 L CA 0.606 55.496 54.840 0.083 0.000 0.818 42 L CB 0.099 42.206 42.059 0.080 0.000 1.102 42 L HN -0.027 nan 8.230 nan 0.000 0.473 43 G N -0.637 108.219 108.800 0.094 0.000 3.233 43 G HA2 0.180 4.136 3.960 -0.007 0.000 0.234 43 G HA3 0.180 4.136 3.960 -0.007 0.000 0.234 43 G C 0.353 175.368 174.900 0.192 0.000 1.137 43 G CA 0.136 45.295 45.100 0.097 0.000 0.763 43 G HN 0.702 nan 8.290 nan 0.000 0.549 44 F N -0.214 119.737 119.950 0.002 0.000 1.981 44 F HA 0.480 5.002 4.527 -0.007 0.000 0.215 44 F C -0.017 175.790 175.800 0.012 0.000 1.260 44 F CA -0.979 57.025 58.000 0.006 0.000 1.284 44 F CB 0.682 39.687 39.000 0.008 0.000 1.898 44 F HN -0.258 nan 8.300 nan 0.000 0.175 45 R N 2.020 122.348 120.500 -0.286 0.000 2.229 45 R HA 0.342 4.678 4.340 -0.007 0.000 0.332 45 R C -2.651 173.569 176.300 -0.133 0.000 0.989 45 R CA -1.760 54.117 56.100 -0.372 0.000 0.842 45 R CB 1.013 30.934 30.300 -0.632 0.000 1.119 45 R HN 0.067 nan 8.270 nan 0.000 0.456 46 P HA 0.189 nan 4.420 nan 0.000 0.273 46 P C 0.605 177.905 177.300 -0.000 0.000 1.250 46 P CA -0.017 63.061 63.100 -0.036 0.000 0.793 46 P CB 0.868 32.547 31.700 -0.035 0.000 1.011 47 G N -0.912 107.903 108.800 0.025 0.000 3.110 47 G HA2 -0.079 3.877 3.960 -0.007 0.000 0.205 47 G HA3 -0.079 3.877 3.960 -0.007 0.000 0.205 47 G C 1.115 176.083 174.900 0.114 0.000 1.019 47 G CA 0.415 45.595 45.100 0.133 0.000 0.826 47 G HN 0.602 nan 8.290 nan 0.000 0.481 48 A N 1.605 124.448 122.820 0.039 0.000 2.131 48 A HA 0.033 4.349 4.320 -0.007 0.000 0.220 48 A C 2.222 179.803 177.584 -0.006 0.000 1.158 48 A CA 2.116 54.178 52.037 0.042 0.000 0.665 48 A CB -0.576 18.451 19.000 0.046 0.000 0.795 48 A HN 0.730 nan 8.150 nan 0.000 0.460 49 R N -1.626 118.789 120.500 -0.141 0.000 2.189 49 R HA -0.064 4.271 4.340 -0.007 0.000 0.223 49 R C 0.708 176.835 176.300 -0.289 0.000 1.092 49 R CA 1.459 57.398 56.100 -0.270 0.000 0.989 49 R CB -0.578 29.435 30.300 -0.480 0.000 0.876 49 R HN 0.435 nan 8.270 nan 0.000 0.457 50 F N 1.023 120.988 119.950 0.024 0.000 2.765 50 F HA 0.375 4.897 4.527 -0.008 0.000 0.302 50 F C 2.388 178.210 175.800 0.036 0.000 1.111 50 F CA -0.018 57.997 58.000 0.026 0.000 1.359 50 F CB 0.141 39.150 39.000 0.014 0.000 1.097 50 F HN 0.092 nan 8.300 nan 0.000 0.577 51 A N 1.003 123.925 122.820 0.171 0.000 1.902 51 A HA -0.094 4.222 4.320 -0.007 0.000 0.217 51 A C -0.137 177.520 177.584 0.122 0.000 1.181 51 A CA 1.461 53.578 52.037 0.133 0.000 0.623 51 A CB -1.794 17.266 19.000 0.100 0.000 0.818 51 A HN 0.187 nan 8.150 nan 0.000 0.443 52 P HA -0.189 nan 4.420 nan 0.000 0.216 52 P C 1.760 179.133 177.300 0.122 0.000 1.153 52 P CA 1.634 64.793 63.100 0.098 0.000 0.858 52 P CB -0.095 31.654 31.700 0.082 0.000 0.789 53 R N -0.336 120.245 120.500 0.134 0.000 2.066 53 R HA -0.079 4.257 4.340 -0.007 0.000 0.232 53 R C 2.145 178.516 176.300 0.118 0.000 1.131 53 R CA 1.651 57.829 56.100 0.130 0.000 0.955 53 R CB -0.898 29.494 30.300 0.153 0.000 0.851 53 R HN 0.050 nan 8.270 nan 0.000 0.432 54 A N 0.855 123.749 122.820 0.123 0.000 1.933 54 A HA -0.131 4.185 4.320 -0.007 0.000 0.218 54 A C 2.162 179.809 177.584 0.106 0.000 1.175 54 A CA 1.209 53.304 52.037 0.096 0.000 0.628 54 A CB -0.520 18.535 19.000 0.091 0.000 0.814 54 A HN 0.351 nan 8.150 nan 0.000 0.444 55 L N -1.131 120.176 121.223 0.140 0.000 2.093 55 L HA -0.176 4.159 4.340 -0.007 0.000 0.208 55 L C 2.878 179.903 176.870 0.258 0.000 1.085 55 L CA 1.320 56.278 54.840 0.197 0.000 0.755 55 L CB -0.416 41.771 42.059 0.213 0.000 0.904 55 L HN 0.354 nan 8.230 nan 0.000 0.435 56 R N -0.010 120.639 120.500 0.248 0.000 2.073 56 R HA -0.178 4.157 4.340 -0.007 0.000 0.234 56 R C 2.188 178.532 176.300 0.074 0.000 1.134 56 R CA 1.611 57.847 56.100 0.226 0.000 0.952 56 R CB -0.334 30.072 30.300 0.177 0.000 0.850 56 R HN 0.450 nan 8.270 nan 0.000 0.433 57 E N 0.533 120.770 120.200 0.061 0.000 2.051 57 E HA -0.177 4.169 4.350 -0.007 0.000 0.192 57 E C 2.042 178.642 176.600 0.001 0.000 0.991 57 E CA 1.252 57.663 56.400 0.019 0.000 0.799 57 E CB -0.150 29.566 29.700 0.026 0.000 0.748 57 E HN 0.361 nan 8.360 nan 0.000 0.449 58 A N 1.393 124.227 122.820 0.023 0.000 2.019 58 A HA -0.184 4.131 4.320 -0.007 0.000 0.219 58 A C 2.275 179.839 177.584 -0.034 0.000 1.164 58 A CA 1.692 53.733 52.037 0.007 0.000 0.644 58 A CB -0.609 18.411 19.000 0.032 0.000 0.805 58 A HN 0.322 nan 8.150 nan 0.000 0.449 59 S N 0.009 115.667 115.700 -0.069 0.000 2.474 59 S HA -0.017 4.448 4.470 -0.007 0.000 0.235 59 S C 1.619 176.096 174.600 -0.206 0.000 0.997 59 S CA 1.084 59.150 58.200 -0.222 0.000 0.949 59 S CB -0.677 62.175 63.200 -0.580 0.000 0.766 59 S HN 0.491 nan 8.310 nan 0.000 0.517 60 L N 0.228 121.367 121.223 -0.139 0.000 2.456 60 L HA 0.109 4.444 4.340 -0.007 0.000 0.224 60 L C 2.783 179.596 176.870 -0.096 0.000 1.148 60 L CA 0.575 55.338 54.840 -0.128 0.000 0.825 60 L CB -0.422 41.574 42.059 -0.105 0.000 0.937 60 L HN 0.261 nan 8.230 nan 0.000 0.450 61 R N -0.504 119.953 120.500 -0.072 0.000 2.276 61 R HA 0.117 4.453 4.340 -0.007 0.000 0.196 61 R C 0.415 176.703 176.300 -0.020 0.000 0.961 61 R CA 0.269 56.342 56.100 -0.044 0.000 1.024 61 R CB 0.355 30.634 30.300 -0.036 0.000 0.940 61 R HN 0.127 nan 8.270 nan 0.000 0.480 62 S N 0.702 116.387 115.700 -0.024 0.000 2.204 62 S HA 0.225 4.691 4.470 -0.007 0.000 0.178 62 S C -0.381 174.289 174.600 0.117 0.000 1.493 62 S CA -0.443 57.815 58.200 0.097 0.000 1.266 62 S CB 1.374 64.578 63.200 0.005 0.000 1.232 62 S HN -0.169 nan 8.310 nan 0.000 0.406 63 V N 4.940 124.832 119.914 -0.038 0.000 2.488 63 V HA 0.322 4.437 4.120 -0.007 0.000 0.277 63 V C -1.692 174.052 176.094 -0.584 0.000 1.046 63 V CA -1.708 60.427 62.300 -0.274 0.000 0.986 63 V CB 0.666 32.336 31.823 -0.255 0.000 0.989 63 V HN 0.398 nan 8.190 nan 0.000 0.475 64 P HA 0.352 nan 4.420 nan 0.000 0.274 64 P C -2.528 174.349 177.300 -0.706 0.000 1.246 64 P CA -1.252 61.134 63.100 -1.190 0.000 0.795 64 P CB 0.388 31.625 31.700 -0.770 0.000 1.006 65 P HA 0.381 nan 4.420 nan 0.000 0.282 65 P C -1.136 175.652 177.300 -0.854 0.000 1.287 65 P CA -0.229 62.497 63.100 -0.622 0.000 0.792 65 P CB 0.591 32.147 31.700 -0.240 0.000 1.163 66 F N -1.639 118.299 119.950 -0.019 0.000 2.539 66 F HA 0.316 4.835 4.527 -0.013 0.000 0.318 66 F C 0.309 176.107 175.800 -0.003 0.000 1.135 66 F CA -0.536 57.455 58.000 -0.016 0.000 0.915 66 F CB 1.962 40.958 39.000 -0.006 0.000 1.176 66 F HN -0.032 nan 8.300 nan 0.000 0.440 67 T N 2.382 117.027 114.554 0.152 0.000 2.756 67 T HA 0.495 4.841 4.350 -0.007 0.000 0.290 67 T C 0.566 175.319 174.700 0.089 0.000 0.985 67 T CA -0.698 61.456 62.100 0.091 0.000 0.955 67 T CB 1.152 70.046 68.868 0.043 0.000 0.930 67 T HN 0.832 nan 8.240 nan 0.000 0.451 68 G N 1.286 110.133 108.800 0.078 0.000 2.611 68 G HA2 0.335 4.291 3.960 -0.007 0.000 0.273 68 G HA3 0.335 4.291 3.960 -0.007 0.000 0.273 68 G C 0.966 175.889 174.900 0.037 0.000 1.305 68 G CA -0.572 44.561 45.100 0.055 0.000 1.010 68 G HN 0.643 nan 8.290 nan 0.000 0.509 69 L N -0.255 120.984 121.223 0.027 0.000 2.376 69 L HA 0.061 4.396 4.340 -0.007 0.000 0.219 69 L C 1.959 178.840 176.870 0.020 0.000 1.133 69 L CA 1.894 56.745 54.840 0.020 0.000 0.816 69 L CB -0.396 41.671 42.059 0.014 0.000 0.933 69 L HN 0.641 nan 8.230 nan 0.000 0.449 70 D N -2.064 118.350 120.400 0.024 0.000 2.340 70 D HA 0.170 4.805 4.640 -0.007 0.000 0.220 70 D C 1.669 177.983 176.300 0.022 0.000 1.039 70 D CA 0.649 54.662 54.000 0.022 0.000 0.866 70 D CB -0.152 40.663 40.800 0.025 0.000 0.913 70 D HN 0.264 nan 8.370 nan 0.000 0.523 71 G N 0.057 108.871 108.800 0.024 0.000 2.225 71 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.254 71 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.254 71 G C 0.220 175.136 174.900 0.026 0.000 0.988 71 G CA 0.179 45.292 45.100 0.022 0.000 0.625 71 G HN 0.466 nan 8.290 nan 0.000 0.527 72 K N 1.307 121.726 120.400 0.032 0.000 2.326 72 K HA 0.496 4.811 4.320 -0.007 0.000 0.275 72 K C -0.004 176.627 176.600 0.051 0.000 1.018 72 K CA 0.424 56.733 56.287 0.037 0.000 0.962 72 K CB 0.757 33.279 32.500 0.038 0.000 0.953 72 K HN 0.129 nan 8.250 nan 0.000 0.475 73 T N 3.016 117.600 114.554 0.049 0.000 2.855 73 T HA 0.395 4.741 4.350 -0.007 0.000 0.281 73 T C -0.271 174.477 174.700 0.080 0.000 1.007 73 T CA -0.823 61.314 62.100 0.061 0.000 1.009 73 T CB 1.023 69.909 68.868 0.030 0.000 0.983 73 T HN 0.404 nan 8.240 nan 0.000 0.455 74 R N 1.550 122.125 120.500 0.125 0.000 2.740 74 R HA 0.623 4.958 4.340 -0.007 0.000 0.282 74 R C -0.039 176.355 176.300 0.157 0.000 0.969 74 R CA -0.930 55.264 56.100 0.157 0.000 0.918 74 R CB 1.384 31.808 30.300 0.206 0.000 1.175 74 R HN 0.635 nan 8.270 nan 0.000 0.464 75 L N 0.065 121.371 121.223 0.139 0.000 4.560 75 L HA -0.242 4.093 4.340 -0.007 0.000 0.415 75 L C -0.141 176.744 176.870 0.025 0.000 1.123 75 L CA 0.249 55.140 54.840 0.084 0.000 0.991 75 L CB -1.223 40.931 42.059 0.159 0.000 2.127 75 L HN 0.632 nan 8.230 nan 0.000 0.765 76 Q N 1.091 120.907 119.800 0.027 0.000 2.271 76 Q HA 0.415 4.750 4.340 -0.007 0.000 0.273 76 Q C 1.318 177.326 176.000 0.014 0.000 1.051 76 Q CA 1.558 57.364 55.803 0.005 0.000 0.901 76 Q CB 0.909 29.654 28.738 0.012 0.000 1.174 76 Q HN 0.374 nan 8.270 nan 0.000 0.385 77 G N 2.467 111.270 108.800 0.005 0.000 2.199 77 G HA2 -0.244 3.711 3.960 -0.007 0.000 0.254 77 G HA3 -0.244 3.711 3.960 -0.007 0.000 0.254 77 G C -0.156 174.751 174.900 0.012 0.000 0.982 77 G CA 0.040 45.149 45.100 0.015 0.000 0.632 77 G HN 0.667 nan 8.290 nan 0.000 0.529 78 V N 2.834 122.740 119.914 -0.013 0.000 2.521 78 V HA 0.492 4.607 4.120 -0.007 0.000 0.286 78 V C 1.148 177.240 176.094 -0.003 0.000 1.034 78 V CA 0.551 62.779 62.300 -0.120 0.000 1.045 78 V CB 0.911 32.508 31.823 -0.375 0.000 0.974 78 V HN 0.749 nan 8.190 nan 0.000 0.480 79 T N 2.967 117.491 114.554 -0.050 0.000 2.837 79 T HA 0.702 5.048 4.350 -0.007 0.000 0.285 79 T C -0.757 173.940 174.700 -0.005 0.000 0.984 79 T CA -0.415 61.727 62.100 0.070 0.000 1.049 79 T CB 0.727 69.633 68.868 0.063 0.000 0.947 79 T HN 0.181 nan 8.240 nan 0.000 0.472 80 F N 0.996 120.929 119.950 -0.029 0.000 2.556 80 F HA 0.821 5.344 4.527 -0.007 0.000 0.327 80 F C 0.462 176.246 175.800 -0.027 0.000 1.059 80 F CA -0.978 57.018 58.000 -0.007 0.000 0.953 80 F CB 2.041 41.035 39.000 -0.008 0.000 1.227 80 F HN 1.022 nan 8.300 nan 0.000 0.478 81 A N 0.800 123.701 122.820 0.134 0.000 2.572 81 A HA 0.599 4.914 4.320 -0.007 0.000 0.295 81 A C -2.067 175.464 177.584 -0.088 0.000 1.072 81 A CA -0.573 51.404 52.037 -0.099 0.000 0.691 81 A CB 1.777 20.540 19.000 -0.395 0.000 1.291 81 A HN 0.601 nan 8.150 nan 0.000 0.404 82 D N 1.395 121.695 120.400 -0.165 0.000 2.469 82 D HA 0.532 5.168 4.640 -0.007 0.000 0.251 82 D C 0.415 176.612 176.300 -0.173 0.000 1.173 82 D CA 0.253 54.203 54.000 -0.082 0.000 0.882 82 D CB 1.767 42.574 40.800 0.011 0.000 1.129 82 D HN 0.606 nan 8.370 nan 0.000 0.549 83 A N 2.750 125.487 122.820 -0.139 0.000 2.327 83 A HA 0.532 4.847 4.320 -0.007 0.000 0.228 83 A C 1.279 178.864 177.584 0.000 0.000 1.275 83 A CA 0.707 52.691 52.037 -0.087 0.000 0.875 83 A CB -0.643 18.394 19.000 0.063 0.000 0.925 83 A HN 0.879 nan 8.150 nan 0.000 0.493 84 G N -0.254 108.546 108.800 0.001 0.000 2.539 84 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.256 84 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.256 84 G C -0.773 174.159 174.900 0.054 0.000 1.233 84 G CA 0.125 45.242 45.100 0.028 0.000 0.936 84 G HN 0.431 nan 8.290 nan 0.000 0.571 85 D N -0.663 119.770 120.400 0.056 0.000 2.350 85 D HA 0.547 5.183 4.640 -0.007 0.000 0.238 85 D C 0.400 176.737 176.300 0.062 0.000 0.989 85 D CA -0.412 53.628 54.000 0.065 0.000 0.921 85 D CB 1.807 42.642 40.800 0.059 0.000 1.297 85 D HN 0.432 nan 8.370 nan 0.000 0.490 86 V N 1.404 121.356 119.914 0.062 0.000 2.655 86 V HA 0.059 4.175 4.120 -0.007 0.000 0.300 86 V C 0.760 176.876 176.094 0.037 0.000 1.044 86 V CA -0.163 62.163 62.300 0.044 0.000 1.095 86 V CB 0.401 32.237 31.823 0.023 0.000 0.952 86 V HN 0.357 nan 8.190 nan 0.000 0.485 87 I N 6.391 126.978 120.570 0.029 0.000 2.311 87 I HA 0.188 4.354 4.170 -0.007 0.000 0.297 87 I C 0.001 176.131 176.117 0.022 0.000 1.131 87 I CA 0.218 61.534 61.300 0.026 0.000 1.289 87 I CB -0.060 37.953 38.000 0.021 0.000 1.446 87 I HN 0.403 nan 8.210 nan 0.000 0.524 88 L N 8.455 129.700 121.223 0.036 0.000 2.357 88 L HA 0.528 4.864 4.340 -0.007 0.000 0.273 88 L C -1.725 175.170 176.870 0.041 0.000 1.080 88 L CA -1.589 53.282 54.840 0.051 0.000 0.803 88 L CB 0.402 42.531 42.059 0.117 0.000 1.174 88 L HN 0.411 nan 8.230 nan 0.000 0.443 89 P HA 0.294 nan 4.420 nan 0.000 0.287 89 P C -0.997 176.322 177.300 0.032 0.000 1.296 89 P CA -0.603 62.511 63.100 0.023 0.000 0.811 89 P CB 1.200 32.904 31.700 0.008 0.000 1.211 90 S N -0.504 115.204 115.700 0.014 0.000 2.562 90 S HA 0.391 4.857 4.470 -0.007 0.000 0.275 90 S C 0.700 175.306 174.600 0.009 0.000 1.281 90 S CA -0.450 57.751 58.200 0.002 0.000 1.045 90 S CB -0.370 62.826 63.200 -0.006 0.000 0.962 90 S HN 0.503 nan 8.310 nan 0.000 0.503 91 L N 0.958 122.183 121.223 0.004 0.000 6.780 91 L HA -0.278 4.057 4.340 -0.007 0.000 0.053 91 L C 0.051 176.946 176.870 0.042 0.000 1.778 91 L CA 0.549 55.400 54.840 0.018 0.000 1.657 91 L CB -0.864 41.200 42.059 0.008 0.000 2.738 91 L HN 0.634 nan 8.230 nan 0.000 1.065 92 E N -0.695 119.514 120.200 0.015 0.000 2.197 92 E HA -0.210 4.136 4.350 -0.007 0.000 0.184 92 E C -1.658 174.893 176.600 -0.081 0.000 1.439 92 E CA 0.884 57.269 56.400 -0.024 0.000 0.688 92 E CB -1.216 28.468 29.700 -0.027 0.000 1.090 92 E HN 0.541 nan 8.360 nan 0.000 0.341 93 P HA -0.251 nan 4.420 nan 0.000 0.215 93 P C 1.585 178.343 177.300 -0.902 0.000 1.153 93 P CA 1.381 64.266 63.100 -0.359 0.000 0.853 93 P CB 0.196 31.773 31.700 -0.206 0.000 0.788 94 Q N -0.561 118.849 119.800 -0.650 0.000 2.096 94 Q HA -0.180 4.156 4.340 -0.007 0.000 0.204 94 Q C 2.272 178.034 176.000 -0.397 0.000 0.982 94 Q CA 1.235 56.682 55.803 -0.594 0.000 0.850 94 Q CB -0.555 28.032 28.738 -0.253 0.000 0.901 94 Q HN 0.076 nan 8.270 nan 0.000 0.422 95 L N 0.490 121.557 121.223 -0.260 0.000 2.046 95 L HA -0.081 4.254 4.340 -0.007 0.000 0.208 95 L C 2.212 178.974 176.870 -0.180 0.000 1.077 95 L CA 2.146 56.886 54.840 -0.166 0.000 0.747 95 L CB -0.867 41.132 42.059 -0.100 0.000 0.896 95 L HN 0.257 nan 8.230 nan 0.000 0.432 96 A N -1.150 121.534 122.820 -0.227 0.000 1.883 96 A HA -0.282 4.034 4.320 -0.007 0.000 0.217 96 A C 2.148 179.598 177.584 -0.224 0.000 1.186 96 A CA 2.014 53.926 52.037 -0.208 0.000 0.624 96 A CB -1.194 17.661 19.000 -0.241 0.000 0.822 96 A HN 0.727 nan 8.150 nan 0.000 0.444 97 H N -0.459 118.373 119.070 -0.396 0.000 2.319 97 H HA -0.145 4.406 4.556 -0.007 0.000 0.299 97 H C 1.636 176.762 175.328 -0.337 0.000 1.092 97 H CA 0.929 56.717 56.048 -0.433 0.000 1.302 97 H CB -0.042 29.413 29.762 -0.512 0.000 1.373 97 H HN 0.452 nan 8.280 nan 0.000 0.497 98 D N 0.488 120.804 120.400 -0.138 0.000 2.117 98 D HA -0.105 4.531 4.640 -0.007 0.000 0.197 98 D C 2.188 178.418 176.300 -0.116 0.000 0.987 98 D CA 0.915 54.837 54.000 -0.131 0.000 0.829 98 D CB -0.186 40.550 40.800 -0.107 0.000 0.961 98 D HN 0.373 nan 8.370 nan 0.000 0.460 99 R N 0.114 120.550 120.500 -0.106 0.000 2.115 99 R HA 0.050 4.385 4.340 -0.007 0.000 0.226 99 R C 2.543 178.792 176.300 -0.086 0.000 1.100 99 R CA 0.427 56.480 56.100 -0.078 0.000 0.980 99 R CB -0.116 30.149 30.300 -0.058 0.000 0.875 99 R HN 0.237 nan 8.270 nan 0.000 0.445 100 I N 0.248 120.741 120.570 -0.128 0.000 2.142 100 I HA -0.269 3.897 4.170 -0.007 0.000 0.240 100 I C 2.050 178.065 176.117 -0.171 0.000 1.078 100 I CA 1.494 62.702 61.300 -0.154 0.000 1.343 100 I CB -0.495 37.369 38.000 -0.227 0.000 1.046 100 I HN 0.164 nan 8.210 nan 0.000 0.405 101 T N -0.158 114.276 114.554 -0.201 0.000 2.684 101 T HA -0.239 4.107 4.350 -0.007 0.000 0.267 101 T C 1.766 176.391 174.700 -0.124 0.000 1.036 101 T CA 1.772 63.755 62.100 -0.195 0.000 1.148 101 T CB -0.283 68.454 68.868 -0.219 0.000 0.863 101 T HN 0.291 nan 8.240 nan 0.000 0.436 102 E N 1.706 121.848 120.200 -0.097 0.000 2.058 102 E HA -0.110 4.236 4.350 -0.007 0.000 0.194 102 E C 2.240 178.824 176.600 -0.028 0.000 0.997 102 E CA 1.639 58.002 56.400 -0.061 0.000 0.801 102 E CB -0.687 28.984 29.700 -0.049 0.000 0.746 102 E HN 0.434 nan 8.360 nan 0.000 0.450 103 A N 0.721 123.534 122.820 -0.011 0.000 1.902 103 A HA -0.035 4.281 4.320 -0.007 0.000 0.217 103 A C 2.460 180.101 177.584 0.094 0.000 1.181 103 A CA 2.219 54.285 52.037 0.048 0.000 0.623 103 A CB -1.081 17.954 19.000 0.058 0.000 0.818 103 A HN 0.411 nan 8.150 nan 0.000 0.443 104 A N -0.189 122.658 122.820 0.046 0.000 1.877 104 A HA -0.181 4.134 4.320 -0.007 0.000 0.216 104 A C 2.270 179.900 177.584 0.076 0.000 1.186 104 A CA 1.522 53.631 52.037 0.120 0.000 0.620 104 A CB -0.511 18.407 19.000 -0.137 0.000 0.822 104 A HN 0.528 nan 8.150 nan 0.000 0.443 105 R N -0.553 119.925 120.500 -0.037 0.000 2.083 105 R HA -0.188 4.148 4.340 -0.007 0.000 0.237 105 R C 2.485 178.754 176.300 -0.053 0.000 1.137 105 R CA 1.868 57.916 56.100 -0.086 0.000 0.951 105 R CB -0.507 29.738 30.300 -0.092 0.000 0.851 105 R HN 0.725 nan 8.270 nan 0.000 0.434 106 Q N 0.032 119.824 119.800 -0.014 0.000 2.096 106 Q HA -0.129 4.206 4.340 -0.007 0.000 0.204 106 Q C 2.217 178.215 176.000 -0.004 0.000 0.982 106 Q CA 1.570 57.365 55.803 -0.014 0.000 0.850 106 Q CB -0.083 28.672 28.738 0.028 0.000 0.901 106 Q HN 0.171 nan 8.270 nan 0.000 0.422 107 V N 0.644 120.623 119.914 0.109 0.000 2.453 107 V HA -0.177 3.939 4.120 -0.007 0.000 0.247 107 V C 2.271 178.414 176.094 0.082 0.000 1.048 107 V CA 1.336 63.751 62.300 0.192 0.000 1.049 107 V CB -0.511 31.505 31.823 0.322 0.000 0.672 107 V HN 0.284 nan 8.190 nan 0.000 0.457 108 R N 0.524 121.056 120.500 0.053 0.000 2.096 108 R HA -0.114 4.222 4.340 -0.007 0.000 0.235 108 R C 2.177 178.429 176.300 -0.080 0.000 1.127 108 R CA 1.507 57.596 56.100 -0.018 0.000 0.968 108 R CB -0.673 29.536 30.300 -0.152 0.000 0.861 108 R HN 0.564 nan 8.270 nan 0.000 0.440 109 G N -0.374 108.356 108.800 -0.117 0.000 2.848 109 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.208 109 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.208 109 G C 1.185 175.958 174.900 -0.211 0.000 1.152 109 G CA -0.099 44.915 45.100 -0.144 0.000 0.789 109 G HN 0.284 nan 8.290 nan 0.000 0.531 110 R N -0.937 119.388 120.500 -0.292 0.000 2.476 110 R HA 0.284 4.620 4.340 -0.007 0.000 0.276 110 R C 0.204 176.321 176.300 -0.305 0.000 0.941 110 R CA 0.124 55.905 56.100 -0.532 0.000 1.088 110 R CB 0.354 29.874 30.300 -1.300 0.000 1.216 110 R HN 0.446 nan 8.270 nan 0.000 0.533 111 C N -2.806 116.447 119.300 -0.079 0.000 3.323 111 C HA 0.507 4.963 4.460 -0.007 0.000 0.324 111 C C 1.079 176.099 174.990 0.049 0.000 1.428 111 C CA -1.075 57.981 59.018 0.063 0.000 1.368 111 C CB 2.209 30.058 27.740 0.182 0.000 1.731 111 C HN 0.322 nan 8.230 nan 0.000 0.455 112 R N 0.313 120.864 120.500 0.085 0.000 2.075 112 R HA 0.382 4.718 4.340 -0.007 0.000 0.220 112 R C -0.231 176.121 176.300 0.086 0.000 1.118 112 R CA 1.201 57.346 56.100 0.076 0.000 0.986 112 R CB 0.056 30.414 30.300 0.097 0.000 0.884 112 R HN 0.700 nan 8.270 nan 0.000 0.439 113 V N 4.286 124.278 119.914 0.130 0.000 2.325 113 V HA 0.384 4.500 4.120 -0.007 0.000 0.280 113 V C -2.453 173.674 176.094 0.055 0.000 1.016 113 V CA -1.890 60.480 62.300 0.116 0.000 0.818 113 V CB 1.433 33.370 31.823 0.191 0.000 1.019 113 V HN 0.268 nan 8.190 nan 0.000 0.434 114 P HA 0.332 nan 4.420 nan 0.000 0.285 114 P C -0.808 176.220 177.300 -0.454 0.000 1.259 114 P CA -0.219 62.750 63.100 -0.219 0.000 0.794 114 P CB 2.173 33.741 31.700 -0.221 0.000 0.940 115 V N 4.952 124.573 119.914 -0.490 0.000 2.384 115 V HA 0.344 4.459 4.120 -0.007 0.000 0.287 115 V C -0.081 175.692 176.094 -0.534 0.000 1.020 115 V CA -0.384 61.654 62.300 -0.436 0.000 0.850 115 V CB 0.451 32.108 31.823 -0.277 0.000 0.987 115 V HN 0.376 nan 8.190 nan 0.000 0.436 116 F N 5.257 125.199 119.950 -0.014 0.000 2.415 116 F HA 0.586 5.110 4.527 -0.005 0.000 0.348 116 F C 0.096 175.875 175.800 -0.035 0.000 1.119 116 F CA -0.730 57.274 58.000 0.006 0.000 1.069 116 F CB 1.344 40.399 39.000 0.090 0.000 1.124 116 F HN 0.216 nan 8.300 nan 0.000 0.472 117 L N 4.149 125.446 121.223 0.123 0.000 2.277 117 L HA 0.533 4.869 4.340 -0.007 0.000 0.284 117 L C 0.632 177.560 176.870 0.096 0.000 1.028 117 L CA -0.587 54.284 54.840 0.053 0.000 0.835 117 L CB 0.768 42.811 42.059 -0.025 0.000 1.215 117 L HN 0.758 nan 8.230 nan 0.000 0.425 118 G N 1.440 110.298 108.800 0.097 0.000 2.563 118 G HA2 0.620 4.575 3.960 -0.007 0.000 0.283 118 G HA3 0.620 4.575 3.960 -0.007 0.000 0.283 118 G C 0.128 175.080 174.900 0.087 0.000 1.309 118 G CA 0.066 45.226 45.100 0.100 0.000 1.022 118 G HN 0.921 nan 8.290 nan 0.000 0.501 119 G N -0.648 108.205 108.800 0.088 0.000 2.719 119 G HA2 0.270 4.226 3.960 -0.007 0.000 0.686 119 G HA3 0.270 4.226 3.960 -0.007 0.000 0.686 119 G C -0.321 174.657 174.900 0.131 0.000 1.201 119 G CA 0.208 45.385 45.100 0.129 0.000 0.768 119 G HN 1.246 nan 8.290 nan 0.000 0.629 120 D N -0.701 119.805 120.400 0.177 0.000 2.393 120 D HA 0.288 4.924 4.640 -0.007 0.000 0.246 120 D C 1.240 177.667 176.300 0.211 0.000 1.275 120 D CA 0.064 54.168 54.000 0.174 0.000 0.979 120 D CB 0.368 41.276 40.800 0.180 0.000 1.101 120 D HN 0.633 nan 8.370 nan 0.000 0.505 121 H N -1.575 117.570 119.070 0.124 0.000 2.521 121 H HA -0.090 4.462 4.556 -0.007 0.000 0.286 121 H C 1.822 177.170 175.328 0.033 0.000 1.034 121 H CA 0.809 56.913 56.048 0.093 0.000 1.278 121 H CB 0.320 30.152 29.762 0.116 0.000 1.386 121 H HN 0.457 nan 8.280 nan 0.000 0.567 122 S N 0.178 116.010 115.700 0.220 0.000 2.469 122 S HA -0.139 4.327 4.470 -0.007 0.000 0.238 122 S C 2.212 176.815 174.600 0.005 0.000 0.998 122 S CA 1.026 59.298 58.200 0.120 0.000 0.957 122 S CB -0.817 62.528 63.200 0.241 0.000 0.764 122 S HN 0.386 nan 8.310 nan 0.000 0.514 123 V N -0.438 119.495 119.914 0.031 0.000 2.759 123 V HA -0.015 4.100 4.120 -0.007 0.000 0.256 123 V C 2.199 178.217 176.094 -0.128 0.000 1.080 123 V CA 1.726 63.967 62.300 -0.098 0.000 1.101 123 V CB -1.481 30.328 31.823 -0.023 0.000 0.698 123 V HN 0.464 nan 8.190 nan 0.000 0.477 124 S N -0.101 115.572 115.700 -0.045 0.000 2.419 124 S HA -0.162 4.304 4.470 -0.007 0.000 0.235 124 S C 1.633 176.094 174.600 -0.233 0.000 1.019 124 S CA 1.997 60.132 58.200 -0.109 0.000 0.982 124 S CB -0.592 62.507 63.200 -0.168 0.000 0.789 124 S HN 0.871 nan 8.310 nan 0.000 0.490 125 Y N 3.917 123.998 120.300 -0.365 0.000 2.084 125 Y HA -0.028 4.518 4.550 -0.007 0.000 0.279 125 Y C -1.013 174.690 175.900 -0.328 0.000 1.119 125 Y CA 0.904 58.794 58.100 -0.350 0.000 1.101 125 Y CB -1.547 36.710 38.460 -0.338 0.000 0.989 125 Y HN 0.146 nan 8.280 nan 0.000 0.484 126 P HA -0.163 nan 4.420 nan 0.000 0.223 126 P C 1.748 178.753 177.300 -0.492 0.000 1.144 126 P CA 1.237 63.852 63.100 -0.808 0.000 0.783 126 P CB 0.000 31.314 31.700 -0.644 0.000 0.771 127 L N -0.611 120.366 121.223 -0.408 0.000 2.072 127 L HA -0.016 4.320 4.340 -0.007 0.000 0.205 127 L C 2.669 179.429 176.870 -0.183 0.000 1.079 127 L CA 1.485 56.101 54.840 -0.373 0.000 0.752 127 L CB -1.400 40.426 42.059 -0.389 0.000 0.906 127 L HN -0.140 nan 8.230 nan 0.000 0.436 128 L N -1.191 119.874 121.223 -0.262 0.000 2.201 128 L HA -0.142 4.193 4.340 -0.007 0.000 0.212 128 L C 2.472 179.334 176.870 -0.014 0.000 1.105 128 L CA 0.623 55.326 54.840 -0.228 0.000 0.775 128 L CB -0.373 41.484 42.059 -0.337 0.000 0.913 128 L HN 0.211 nan 8.230 nan 0.000 0.440 129 R N 0.043 120.453 120.500 -0.151 0.000 2.249 129 R HA -0.107 4.229 4.340 -0.007 0.000 0.230 129 R C 1.968 178.230 176.300 -0.064 0.000 1.121 129 R CA 1.034 57.053 56.100 -0.136 0.000 0.997 129 R CB -0.301 29.821 30.300 -0.296 0.000 0.867 129 R HN 0.303 nan 8.270 nan 0.000 0.465 130 A N -0.212 122.594 122.820 -0.024 0.000 2.238 130 A HA 0.042 4.357 4.320 -0.007 0.000 0.208 130 A C 0.612 178.031 177.584 -0.275 0.000 1.177 130 A CA 0.361 52.314 52.037 -0.140 0.000 0.804 130 A CB 0.036 18.918 19.000 -0.196 0.000 0.823 130 A HN 0.171 nan 8.150 nan 0.000 0.482 131 F N -1.267 118.658 119.950 -0.042 0.000 2.791 131 F HA 0.395 4.917 4.527 -0.008 0.000 0.308 131 F C 1.842 177.636 175.800 -0.010 0.000 1.138 131 F CA -0.098 57.900 58.000 -0.002 0.000 1.294 131 F CB 0.015 39.017 39.000 0.004 0.000 0.975 131 F HN 0.197 nan 8.300 nan 0.000 0.512 132 A N 0.207 123.079 122.820 0.087 0.000 2.070 132 A HA -0.196 4.120 4.320 -0.007 0.000 0.220 132 A C 1.820 179.435 177.584 0.052 0.000 1.159 132 A CA 2.001 54.073 52.037 0.059 0.000 0.656 132 A CB -0.538 18.474 19.000 0.020 0.000 0.800 132 A HN 0.417 nan 8.150 nan 0.000 0.453 133 D N -0.949 119.473 120.400 0.038 0.000 2.328 133 D HA 0.125 4.760 4.640 -0.007 0.000 0.221 133 D C -0.055 176.278 176.300 0.054 0.000 1.072 133 D CA -0.077 53.941 54.000 0.030 0.000 0.850 133 D CB -0.487 40.312 40.800 -0.002 0.000 0.922 133 D HN 0.093 nan 8.370 nan 0.000 0.516 134 V N 3.270 123.243 119.914 0.099 0.000 2.389 134 V HA 0.259 4.374 4.120 -0.007 0.000 0.264 134 V C -1.980 174.173 176.094 0.098 0.000 1.049 134 V CA -1.493 60.878 62.300 0.118 0.000 0.932 134 V CB 0.988 32.932 31.823 0.201 0.000 1.011 134 V HN 0.118 nan 8.190 nan 0.000 0.475 135 P HA 0.103 nan 4.420 nan 0.000 0.271 135 P C -0.279 177.074 177.300 0.088 0.000 1.220 135 P CA 0.150 63.291 63.100 0.068 0.000 0.768 135 P CB 0.539 32.267 31.700 0.047 0.000 0.848 136 D N -0.213 120.249 120.400 0.105 0.000 2.697 136 D HA -0.188 4.448 4.640 -0.007 0.000 0.235 136 D C 0.218 176.671 176.300 0.254 0.000 1.167 136 D CA 0.660 54.757 54.000 0.162 0.000 0.656 136 D CB -1.052 39.838 40.800 0.150 0.000 1.025 136 D HN 0.318 nan 8.370 nan 0.000 0.419 137 L N 1.563 122.900 121.223 0.190 0.000 2.455 137 L HA 0.131 4.467 4.340 -0.007 0.000 0.272 137 L C 0.322 177.335 176.870 0.238 0.000 1.174 137 L CA 0.493 55.447 54.840 0.190 0.000 0.869 137 L CB 0.499 42.630 42.059 0.120 0.000 1.130 137 L HN 0.130 nan 8.230 nan 0.000 0.474 138 H N 3.840 122.921 119.070 0.019 0.000 2.524 138 H HA 0.554 5.106 4.556 -0.007 0.000 0.353 138 H C -1.096 174.225 175.328 -0.011 0.000 1.136 138 H CA -1.110 54.950 56.048 0.021 0.000 1.193 138 H CB 2.108 31.888 29.762 0.031 0.000 1.558 138 H HN 0.389 nan 8.280 nan 0.000 0.515 139 V N 3.765 123.709 119.914 0.050 0.000 2.487 139 V HA 0.136 4.251 4.120 -0.007 0.000 0.298 139 V C -0.254 175.836 176.094 -0.006 0.000 1.028 139 V CA -0.703 61.625 62.300 0.047 0.000 0.860 139 V CB 1.922 33.756 31.823 0.019 0.000 0.991 139 V HN 0.441 nan 8.190 nan 0.000 0.427 140 V N 5.859 125.817 119.914 0.074 0.000 2.328 140 V HA 0.415 4.530 4.120 -0.007 0.000 0.278 140 V C 0.002 176.188 176.094 0.154 0.000 1.021 140 V CA -0.343 62.026 62.300 0.115 0.000 0.838 140 V CB 1.402 33.380 31.823 0.259 0.000 0.999 140 V HN 0.945 nan 8.190 nan 0.000 0.447 141 Q N 6.104 125.906 119.800 0.004 0.000 2.333 141 Q HA 0.585 4.920 4.340 -0.007 0.000 0.268 141 Q C -1.680 174.317 176.000 -0.005 0.000 1.007 141 Q CA -0.718 55.092 55.803 0.011 0.000 0.810 141 Q CB 1.772 30.379 28.738 -0.218 0.000 1.264 141 Q HN 0.682 nan 8.270 nan 0.000 0.452 142 L N 3.919 125.154 121.223 0.020 0.000 2.265 142 L HA 0.535 4.870 4.340 -0.007 0.000 0.288 142 L C -0.484 176.379 176.870 -0.012 0.000 1.058 142 L CA -0.259 54.538 54.840 -0.070 0.000 0.809 142 L CB 1.050 43.005 42.059 -0.174 0.000 1.179 142 L HN 0.740 nan 8.230 nan 0.000 0.429 143 D N 1.341 121.726 120.400 -0.025 0.000 2.706 143 D HA 0.294 4.930 4.640 -0.007 0.000 0.225 143 D C 0.019 176.306 176.300 -0.021 0.000 1.241 143 D CA -0.333 53.699 54.000 0.055 0.000 0.784 143 D CB 2.222 43.122 40.800 0.167 0.000 1.521 143 D HN 0.429 nan 8.370 nan 0.000 0.461 144 A N 1.944 124.742 122.820 -0.037 0.000 2.072 144 A HA 0.094 4.410 4.320 -0.007 0.000 0.216 144 A C 0.326 177.622 177.584 -0.480 0.000 1.156 144 A CA 1.152 53.043 52.037 -0.243 0.000 0.701 144 A CB -0.240 18.588 19.000 -0.287 0.000 0.816 144 A HN 0.578 nan 8.150 nan 0.000 0.458 145 H N -3.105 115.953 119.070 -0.020 0.000 2.731 145 H HA 0.491 5.042 4.556 -0.007 0.000 0.368 145 H C 0.533 175.854 175.328 -0.011 0.000 1.168 145 H CA -0.769 55.225 56.048 -0.090 0.000 1.181 145 H CB 1.314 31.030 29.762 -0.077 0.000 1.743 145 H HN 0.022 nan 8.280 nan 0.000 0.547 146 L N 0.530 121.815 121.223 0.103 0.000 2.072 146 L HA -0.032 4.303 4.340 -0.007 0.000 0.205 146 L C 0.030 177.007 176.870 0.178 0.000 1.079 146 L CA 1.391 56.300 54.840 0.115 0.000 0.752 146 L CB -0.377 41.774 42.059 0.154 0.000 0.906 146 L HN 0.747 nan 8.230 nan 0.000 0.436 147 D N -1.126 119.392 120.400 0.196 0.000 2.699 147 D HA -0.294 4.342 4.640 -0.007 0.000 0.239 147 D C 0.009 176.505 176.300 0.327 0.000 1.136 147 D CA 0.830 54.952 54.000 0.202 0.000 0.668 147 D CB -1.494 39.407 40.800 0.168 0.000 1.060 147 D HN 0.352 nan 8.370 nan 0.000 0.429 148 F N 0.151 120.153 119.950 0.087 0.000 2.814 148 F HA 0.140 4.662 4.527 -0.007 0.000 0.326 148 F C 0.575 176.394 175.800 0.032 0.000 1.159 148 F CA -0.046 58.005 58.000 0.086 0.000 1.234 148 F CB 0.753 39.810 39.000 0.096 0.000 1.016 148 F HN -0.280 nan 8.300 nan 0.000 0.510 149 T N 0.593 115.153 114.554 0.010 0.000 2.918 149 T HA 0.004 4.350 4.350 -0.007 0.000 0.302 149 T C 0.908 175.508 174.700 -0.166 0.000 1.045 149 T CA 0.141 62.207 62.100 -0.057 0.000 1.114 149 T CB 1.271 70.121 68.868 -0.031 0.000 0.965 149 T HN 0.226 nan 8.240 nan 0.000 0.540 150 D N 1.537 121.838 120.400 -0.165 0.000 2.154 150 D HA 0.009 4.645 4.640 -0.007 0.000 0.211 150 D C 0.396 176.577 176.300 -0.198 0.000 0.977 150 D CA 1.052 54.927 54.000 -0.208 0.000 0.869 150 D CB 0.343 41.039 40.800 -0.173 0.000 1.022 150 D HN 0.501 nan 8.370 nan 0.000 0.461 151 T N -0.062 114.403 114.554 -0.149 0.000 2.886 151 T HA 0.533 4.879 4.350 -0.007 0.000 0.292 151 T C -0.722 173.920 174.700 -0.097 0.000 1.012 151 T CA -0.719 61.295 62.100 -0.144 0.000 0.982 151 T CB 2.492 71.275 68.868 -0.140 0.000 1.018 151 T HN -0.037 nan 8.240 nan 0.000 0.451 152 R N 2.203 122.652 120.500 -0.086 0.000 2.564 152 R HA 0.337 4.673 4.340 -0.007 0.000 0.284 152 R C -0.712 175.562 176.300 -0.044 0.000 1.031 152 R CA -0.488 55.578 56.100 -0.056 0.000 0.904 152 R CB 0.669 30.943 30.300 -0.044 0.000 1.199 152 R HN 0.874 nan 8.270 nan 0.000 0.443 153 N N 3.357 122.035 118.700 -0.035 0.000 2.714 153 N HA -0.209 4.527 4.740 -0.007 0.000 0.252 153 N C -1.093 174.400 175.510 -0.028 0.000 1.014 153 N CA 1.301 54.336 53.050 -0.025 0.000 0.735 153 N CB -0.666 37.814 38.487 -0.011 0.000 0.924 153 N HN 0.832 nan 8.380 nan 0.000 0.540 154 D N -2.464 117.910 120.400 -0.043 0.000 2.945 154 D HA -0.198 4.438 4.640 -0.007 0.000 0.225 154 D C -0.117 176.142 176.300 -0.068 0.000 1.158 154 D CA 1.910 55.879 54.000 -0.052 0.000 0.805 154 D CB -1.129 39.652 40.800 -0.033 0.000 1.098 154 D HN 0.580 nan 8.370 nan 0.000 0.426 155 T N -1.479 113.021 114.554 -0.091 0.000 2.900 155 T HA 0.345 4.691 4.350 -0.007 0.000 0.303 155 T C 0.422 174.977 174.700 -0.241 0.000 1.142 155 T CA -0.604 61.413 62.100 -0.137 0.000 1.007 155 T CB 1.813 70.664 68.868 -0.029 0.000 1.156 155 T HN -0.199 nan 8.240 nan 0.000 0.490 156 K N 1.553 121.657 120.400 -0.492 0.000 2.354 156 K HA 0.141 4.456 4.320 -0.007 0.000 0.194 156 K C 0.531 176.815 176.600 -0.527 0.000 1.038 156 K CA 0.201 56.093 56.287 -0.657 0.000 1.052 156 K CB 0.443 32.306 32.500 -1.061 0.000 0.861 156 K HN 0.697 nan 8.250 nan 0.000 0.535 157 W N 2.636 123.942 121.300 0.010 0.000 3.223 157 W HA 0.074 4.729 4.660 -0.007 0.000 0.389 157 W C 0.932 177.505 176.519 0.090 0.000 1.118 157 W CA -0.759 56.632 57.345 0.077 0.000 1.902 157 W CB 0.144 29.741 29.460 0.228 0.000 1.094 157 W HN -0.123 nan 8.180 nan 0.000 0.666 158 S N 1.396 117.212 115.700 0.193 0.000 2.606 158 S HA -0.072 4.394 4.470 -0.007 0.000 0.257 158 S C 1.357 176.037 174.600 0.134 0.000 1.327 158 S CA 0.049 58.340 58.200 0.152 0.000 0.984 158 S CB 0.515 63.755 63.200 0.065 0.000 0.941 158 S HN 0.348 nan 8.310 nan 0.000 0.576 159 N N 0.084 118.859 118.700 0.125 0.000 2.521 159 N HA -0.011 4.725 4.740 -0.007 0.000 0.188 159 N C 0.736 176.280 175.510 0.056 0.000 1.146 159 N CA 0.500 53.622 53.050 0.120 0.000 0.893 159 N CB -0.604 37.984 38.487 0.169 0.000 0.975 159 N HN 0.431 nan 8.380 nan 0.000 0.451 160 S N -0.818 114.899 115.700 0.028 0.000 2.575 160 S HA 0.172 4.638 4.470 -0.007 0.000 0.215 160 S C 0.717 175.311 174.600 -0.010 0.000 0.966 160 S CA -0.277 57.925 58.200 0.002 0.000 0.911 160 S CB 0.182 63.368 63.200 -0.022 0.000 0.780 160 S HN 0.352 nan 8.310 nan 0.000 0.514 161 S N 1.462 117.138 115.700 -0.039 0.000 2.701 161 S HA 0.165 4.631 4.470 -0.007 0.000 0.242 161 S C -1.482 173.026 174.600 -0.154 0.000 1.025 161 S CA -0.512 57.627 58.200 -0.101 0.000 1.016 161 S CB 0.251 63.365 63.200 -0.143 0.000 0.977 161 S HN 0.384 nan 8.310 nan 0.000 0.546 162 P HA -0.128 nan 4.420 nan 0.000 0.215 162 P C 0.912 177.993 177.300 -0.364 0.000 1.157 162 P CA 1.387 64.295 63.100 -0.320 0.000 0.874 162 P CB -0.205 31.193 31.700 -0.503 0.000 0.790 163 F N -0.381 119.556 119.950 -0.021 0.000 2.367 163 F HA 0.023 4.545 4.527 -0.008 0.000 0.298 163 F C 2.853 178.695 175.800 0.070 0.000 1.094 163 F CA 0.489 58.550 58.000 0.102 0.000 1.409 163 F CB -0.692 38.437 39.000 0.216 0.000 1.064 163 F HN -0.178 nan 8.300 nan 0.000 0.528 164 R N 0.838 121.263 120.500 -0.125 0.000 2.075 164 R HA -0.029 4.307 4.340 -0.007 0.000 0.232 164 R C 2.231 178.321 176.300 -0.351 0.000 1.126 164 R CA 1.222 56.928 56.100 -0.657 0.000 0.963 164 R CB -0.282 29.570 30.300 -0.748 0.000 0.858 164 R HN -0.083 nan 8.270 nan 0.000 0.435 165 R N 0.071 120.360 120.500 -0.351 0.000 2.075 165 R HA 0.047 4.382 4.340 -0.007 0.000 0.232 165 R C 2.098 178.241 176.300 -0.261 0.000 1.126 165 R CA 1.464 57.253 56.100 -0.518 0.000 0.963 165 R CB -0.976 28.669 30.300 -1.092 0.000 0.858 165 R HN 0.343 nan 8.270 nan 0.000 0.435 166 A N 0.280 123.097 122.820 -0.004 0.000 1.933 166 A HA -0.166 4.150 4.320 -0.007 0.000 0.218 166 A C 2.589 180.273 177.584 0.167 0.000 1.175 166 A CA 1.538 53.714 52.037 0.232 0.000 0.628 166 A CB -0.810 18.282 19.000 0.153 0.000 0.814 166 A HN 0.386 nan 8.150 nan 0.000 0.444 167 C N 0.116 119.512 119.300 0.160 0.000 2.457 167 C HA -0.052 4.403 4.460 -0.007 0.000 0.278 167 C C 2.582 177.637 174.990 0.108 0.000 1.309 167 C CA 1.068 60.197 59.018 0.185 0.000 1.735 167 C CB -1.118 26.824 27.740 0.337 0.000 1.992 167 C HN 0.847 nan 8.230 nan 0.000 0.493 168 E N 1.012 121.238 120.200 0.043 0.000 2.427 168 E HA 0.058 4.404 4.350 -0.007 0.000 0.196 168 E C 1.624 178.259 176.600 0.059 0.000 1.028 168 E CA 1.133 57.546 56.400 0.022 0.000 0.864 168 E CB -0.094 29.579 29.700 -0.044 0.000 0.813 168 E HN 0.582 nan 8.360 nan 0.000 0.514 169 A N 1.016 123.901 122.820 0.109 0.000 2.288 169 A HA 0.314 4.630 4.320 -0.007 0.000 0.216 169 A C 0.735 178.382 177.584 0.105 0.000 1.199 169 A CA -0.203 51.917 52.037 0.138 0.000 0.891 169 A CB 0.391 19.550 19.000 0.264 0.000 0.923 169 A HN 0.160 nan 8.150 nan 0.000 0.500 170 L N 0.850 122.134 121.223 0.101 0.000 2.442 170 L HA 0.322 4.658 4.340 -0.007 0.000 0.261 170 L C -1.917 175.001 176.870 0.081 0.000 1.000 170 L CA -1.619 53.270 54.840 0.083 0.000 0.882 170 L CB 2.292 44.401 42.059 0.082 0.000 1.207 170 L HN 0.032 nan 8.230 nan 0.000 0.443 171 P HA -0.136 nan 4.420 nan 0.000 0.225 171 P C 0.681 178.021 177.300 0.066 0.000 1.148 171 P CA 1.070 64.208 63.100 0.063 0.000 0.779 171 P CB 0.136 31.865 31.700 0.049 0.000 0.780 172 N N 0.232 118.972 118.700 0.068 0.000 2.494 172 N HA -0.073 4.663 4.740 -0.007 0.000 0.182 172 N C 0.829 176.388 175.510 0.082 0.000 1.076 172 N CA 0.081 53.175 53.050 0.073 0.000 0.908 172 N CB -0.838 37.693 38.487 0.073 0.000 0.967 172 N HN 0.240 nan 8.380 nan 0.000 0.449 173 L N 2.686 123.958 121.223 0.081 0.000 2.401 173 L HA 0.091 4.427 4.340 -0.007 0.000 0.283 173 L C 1.284 178.199 176.870 0.074 0.000 1.151 173 L CA -0.396 54.487 54.840 0.072 0.000 0.942 173 L CB 0.614 42.721 42.059 0.080 0.000 1.283 173 L HN -0.017 nan 8.230 nan 0.000 0.442 174 V N 1.221 121.162 119.914 0.045 0.000 3.052 174 V HA 0.133 4.248 4.120 -0.007 0.000 0.254 174 V C 0.733 176.842 176.094 0.026 0.000 1.100 174 V CA 0.378 62.700 62.300 0.036 0.000 1.112 174 V CB -0.562 31.281 31.823 0.033 0.000 0.738 174 V HN 0.791 nan 8.190 nan 0.000 0.469 175 H N -0.818 118.076 119.070 -0.293 0.000 3.079 175 H HA 0.648 5.200 4.556 -0.008 0.000 0.356 175 H C -1.997 173.064 175.328 -0.446 0.000 1.221 175 H CA -0.788 55.050 56.048 -0.350 0.000 1.185 175 H CB 2.508 31.927 29.762 -0.571 0.000 1.882 175 H HN 0.230 nan 8.280 nan 0.000 0.543 176 I N 2.776 122.601 120.570 -1.241 0.000 2.619 176 I HA 0.184 4.350 4.170 -0.007 0.000 0.292 176 I C -0.520 175.074 176.117 -0.872 0.000 1.100 176 I CA -0.560 60.162 61.300 -0.963 0.000 1.043 176 I CB 2.445 39.754 38.000 -1.151 0.000 1.239 176 I HN 0.449 nan 8.210 nan 0.000 0.420 177 T N 3.369 117.680 114.554 -0.405 0.000 2.815 177 T HA 0.369 4.715 4.350 -0.007 0.000 0.289 177 T C -0.295 174.295 174.700 -0.183 0.000 1.000 177 T CA -0.434 61.552 62.100 -0.191 0.000 0.958 177 T CB 1.222 70.107 68.868 0.029 0.000 0.944 177 T HN 0.467 nan 8.240 nan 0.000 0.442 178 T N 3.311 117.752 114.554 -0.187 0.000 2.758 178 T HA 0.579 4.925 4.350 -0.007 0.000 0.285 178 T C -0.145 174.506 174.700 -0.082 0.000 0.981 178 T CA -0.561 61.446 62.100 -0.155 0.000 0.965 178 T CB 1.024 69.786 68.868 -0.178 0.000 0.927 178 T HN 0.316 nan 8.240 nan 0.000 0.448 179 V N 2.085 121.957 119.914 -0.069 0.000 2.604 179 V HA 0.794 4.909 4.120 -0.007 0.000 0.305 179 V C 1.016 177.062 176.094 -0.080 0.000 1.043 179 V CA -0.219 62.044 62.300 -0.062 0.000 0.888 179 V CB 1.332 33.118 31.823 -0.062 0.000 0.995 179 V HN 1.150 nan 8.190 nan 0.000 0.429 180 G N 3.622 112.382 108.800 -0.066 0.000 2.184 180 G HA2 -0.160 3.795 3.960 -0.007 0.000 0.206 180 G HA3 -0.160 3.795 3.960 -0.007 0.000 0.206 180 G C 0.026 174.895 174.900 -0.052 0.000 0.995 180 G CA -0.325 44.726 45.100 -0.082 0.000 0.651 180 G HN 0.584 nan 8.290 nan 0.000 0.511 181 L N 1.257 122.478 121.223 -0.004 0.000 2.559 181 L HA 0.431 4.766 4.340 -0.007 0.000 0.282 181 L C 1.239 178.184 176.870 0.125 0.000 1.232 181 L CA 0.812 55.690 54.840 0.062 0.000 0.885 181 L CB 0.231 42.417 42.059 0.212 0.000 1.131 181 L HN 0.679 nan 8.230 nan 0.000 0.498 182 R N 1.927 122.479 120.500 0.087 0.000 2.764 182 R HA 0.810 5.145 4.340 -0.007 0.000 0.276 182 R C -0.620 175.698 176.300 0.031 0.000 1.021 182 R CA -0.505 55.677 56.100 0.138 0.000 0.870 182 R CB 1.450 31.767 30.300 0.028 0.000 1.293 182 R HN 0.742 nan 8.270 nan 0.000 0.469 183 G N -0.454 108.418 108.800 0.121 0.000 2.440 183 G HA2 0.003 3.959 3.960 -0.007 0.000 0.684 183 G HA3 0.003 3.959 3.960 -0.007 0.000 0.684 183 G C -0.199 174.824 174.900 0.205 0.000 1.309 183 G CA -0.375 44.772 45.100 0.078 0.000 0.931 183 G HN 0.449 nan 8.290 nan 0.000 0.612 184 L N -0.562 120.744 121.223 0.139 0.000 2.341 184 L HA 0.274 4.610 4.340 -0.007 0.000 0.214 184 L C 1.678 178.665 176.870 0.195 0.000 1.115 184 L CA 0.631 55.560 54.840 0.149 0.000 0.820 184 L CB 0.016 42.127 42.059 0.087 0.000 0.944 184 L HN 0.478 nan 8.230 nan 0.000 0.452 185 R N -0.065 120.536 120.500 0.169 0.000 2.534 185 R HA 0.491 4.827 4.340 -0.007 0.000 0.301 185 R C -1.791 174.580 176.300 0.119 0.000 0.961 185 R CA -0.506 55.693 56.100 0.164 0.000 0.871 185 R CB 1.543 31.882 30.300 0.065 0.000 1.170 185 R HN -0.221 nan 8.270 nan 0.000 0.446 186 F N 1.288 121.272 119.950 0.056 0.000 2.556 186 F HA 0.195 4.717 4.527 -0.008 0.000 0.314 186 F C -0.023 175.807 175.800 0.050 0.000 1.106 186 F CA -0.968 57.070 58.000 0.063 0.000 0.911 186 F CB 1.841 40.868 39.000 0.045 0.000 1.190 186 F HN 0.395 nan 8.300 nan 0.000 0.448 187 D N 5.372 125.885 120.400 0.190 0.000 2.338 187 D HA 0.136 4.771 4.640 -0.007 0.000 0.255 187 D C -1.500 174.888 176.300 0.147 0.000 1.237 187 D CA -2.017 52.059 54.000 0.127 0.000 0.883 187 D CB 1.378 42.231 40.800 0.089 0.000 1.087 187 D HN 0.171 nan 8.370 nan 0.000 0.485 188 P HA -0.169 nan 4.420 nan 0.000 0.217 188 P C 1.105 178.448 177.300 0.073 0.000 1.150 188 P CA 0.714 63.865 63.100 0.085 0.000 0.832 188 P CB 0.511 32.245 31.700 0.056 0.000 0.787 189 E N 0.522 120.759 120.200 0.062 0.000 2.106 189 E HA -0.115 4.230 4.350 -0.007 0.000 0.192 189 E C 2.003 178.656 176.600 0.088 0.000 0.984 189 E CA 1.262 57.693 56.400 0.051 0.000 0.806 189 E CB -0.472 29.241 29.700 0.022 0.000 0.750 189 E HN 0.115 nan 8.360 nan 0.000 0.458 190 A N 0.576 123.468 122.820 0.120 0.000 1.898 190 A HA -0.090 4.226 4.320 -0.007 0.000 0.216 190 A C 2.564 180.306 177.584 0.263 0.000 1.181 190 A CA 1.377 53.546 52.037 0.221 0.000 0.620 190 A CB -0.646 18.481 19.000 0.210 0.000 0.819 190 A HN 0.170 nan 8.150 nan 0.000 0.442 191 V N 0.018 120.038 119.914 0.178 0.000 2.295 191 V HA -0.258 3.858 4.120 -0.007 0.000 0.246 191 V C 3.075 179.211 176.094 0.070 0.000 1.049 191 V CA 1.991 64.364 62.300 0.122 0.000 1.024 191 V CB -1.292 30.596 31.823 0.107 0.000 0.648 191 V HN 0.605 nan 8.190 nan 0.000 0.447 192 A N -0.002 122.858 122.820 0.068 0.000 1.908 192 A HA -0.145 4.170 4.320 -0.007 0.000 0.218 192 A C 2.402 180.013 177.584 0.046 0.000 1.181 192 A CA 2.224 54.284 52.037 0.038 0.000 0.627 192 A CB -0.796 18.224 19.000 0.033 0.000 0.818 192 A HN 0.590 nan 8.150 nan 0.000 0.445 193 A N -0.409 122.479 122.820 0.113 0.000 1.969 193 A HA 0.233 4.548 4.320 -0.007 0.000 0.218 193 A C 2.455 180.132 177.584 0.154 0.000 1.169 193 A CA 1.877 54.018 52.037 0.174 0.000 0.635 193 A CB -0.842 18.313 19.000 0.258 0.000 0.810 193 A HN 0.981 nan 8.150 nan 0.000 0.445 194 A N -0.035 122.806 122.820 0.035 0.000 1.873 194 A HA -0.113 4.203 4.320 -0.007 0.000 0.215 194 A C 2.249 179.630 177.584 -0.337 0.000 1.186 194 A CA 1.351 53.132 52.037 -0.425 0.000 0.616 194 A CB -0.435 18.315 19.000 -0.416 0.000 0.823 194 A HN 0.521 nan 8.150 nan 0.000 0.442 195 R N -0.456 119.955 120.500 -0.149 0.000 2.081 195 R HA -0.062 4.274 4.340 -0.007 0.000 0.235 195 R C 2.458 178.690 176.300 -0.112 0.000 1.131 195 R CA 1.111 57.147 56.100 -0.108 0.000 0.960 195 R CB -0.505 29.763 30.300 -0.054 0.000 0.856 195 R HN 0.502 nan 8.270 nan 0.000 0.436 196 A N 1.546 124.312 122.820 -0.091 0.000 1.940 196 A HA -0.184 4.132 4.320 -0.007 0.000 0.219 196 A C 1.896 179.414 177.584 -0.110 0.000 1.176 196 A CA 1.317 53.312 52.037 -0.070 0.000 0.631 196 A CB -0.347 18.633 19.000 -0.033 0.000 0.814 196 A HN 0.255 nan 8.150 nan 0.000 0.446 197 R N -1.374 118.993 120.500 -0.221 0.000 2.313 197 R HA 0.207 4.542 4.340 -0.007 0.000 0.199 197 R C 1.159 177.301 176.300 -0.264 0.000 0.958 197 R CA 0.494 56.417 56.100 -0.295 0.000 1.047 197 R CB -0.155 29.827 30.300 -0.529 0.000 0.955 197 R HN 0.713 nan 8.270 nan 0.000 0.481 198 G N 1.573 110.264 108.800 -0.182 0.000 2.147 198 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.244 198 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.244 198 G C -0.223 174.732 174.900 0.092 0.000 1.005 198 G CA -0.104 44.982 45.100 -0.022 0.000 0.713 198 G HN 0.353 nan 8.290 nan 0.000 0.515 199 H N 0.382 119.354 119.070 -0.164 0.000 2.690 199 H HA 0.485 5.037 4.556 -0.007 0.000 0.365 199 H C 0.710 175.911 175.328 -0.211 0.000 1.142 199 H CA 0.581 56.400 56.048 -0.382 0.000 1.417 199 H CB 0.651 30.103 29.762 -0.516 0.000 1.446 199 H HN 0.118 nan 8.280 nan 0.000 0.599 200 T N 3.610 118.098 114.554 -0.111 0.000 2.767 200 T HA 0.436 4.781 4.350 -0.007 0.000 0.284 200 T C 0.771 175.431 174.700 -0.067 0.000 0.973 200 T CA -0.525 61.578 62.100 0.005 0.000 0.996 200 T CB 0.236 69.180 68.868 0.126 0.000 0.927 200 T HN 0.300 nan 8.240 nan 0.000 0.456 201 I N 4.539 125.084 120.570 -0.041 0.000 2.355 201 I HA 0.424 4.589 4.170 -0.007 0.000 0.288 201 I C -0.343 175.758 176.117 -0.026 0.000 0.999 201 I CA -0.589 60.686 61.300 -0.041 0.000 1.163 201 I CB 1.150 39.132 38.000 -0.030 0.000 1.316 201 I HN 0.486 nan 8.210 nan 0.000 0.454 202 I N 8.457 129.012 120.570 -0.024 0.000 2.428 202 I HA 0.322 4.488 4.170 -0.007 0.000 0.279 202 I C -2.385 173.724 176.117 -0.013 0.000 1.040 202 I CA -1.909 59.379 61.300 -0.020 0.000 1.171 202 I CB 1.115 39.103 38.000 -0.020 0.000 1.312 202 I HN 0.198 nan 8.210 nan 0.000 0.470 203 P HA 0.069 nan 4.420 nan 0.000 0.269 203 P C 0.766 178.063 177.300 -0.006 0.000 1.215 203 P CA -0.347 62.756 63.100 0.006 0.000 0.780 203 P CB 0.669 32.357 31.700 -0.020 0.000 0.898 204 M N 2.083 121.683 119.600 -0.000 0.000 2.202 204 M HA -0.191 4.284 4.480 -0.007 0.000 0.262 204 M C 1.016 177.309 176.300 -0.011 0.000 1.063 204 M CA 1.898 57.189 55.300 -0.015 0.000 1.097 204 M CB -1.130 31.462 32.600 -0.014 0.000 1.382 204 M HN 0.239 nan 8.290 nan 0.000 0.413 205 D N 0.211 120.607 120.400 -0.006 0.000 2.149 205 D HA -0.180 4.456 4.640 -0.007 0.000 0.198 205 D C 1.492 177.785 176.300 -0.011 0.000 0.990 205 D CA 1.648 55.644 54.000 -0.008 0.000 0.839 205 D CB -0.475 40.318 40.800 -0.012 0.000 0.948 205 D HN 0.449 nan 8.370 nan 0.000 0.460 206 D N -0.052 120.339 120.400 -0.015 0.000 2.144 206 D HA -0.092 4.544 4.640 -0.007 0.000 0.200 206 D C 2.278 178.570 176.300 -0.013 0.000 0.978 206 D CA 0.335 54.326 54.000 -0.015 0.000 0.833 206 D CB -0.118 40.672 40.800 -0.017 0.000 0.961 206 D HN 0.058 nan 8.370 nan 0.000 0.470 207 V N 0.475 120.380 119.914 -0.016 0.000 2.358 207 V HA -0.218 3.898 4.120 -0.007 0.000 0.246 207 V C 2.365 178.454 176.094 -0.009 0.000 1.047 207 V CA 1.890 64.180 62.300 -0.017 0.000 1.035 207 V CB -0.796 31.010 31.823 -0.028 0.000 0.658 207 V HN 0.239 nan 8.190 nan 0.000 0.452 208 T N 0.499 115.049 114.554 -0.007 0.000 2.737 208 T HA -0.109 4.236 4.350 -0.007 0.000 0.265 208 T C 2.077 176.777 174.700 -0.000 0.000 1.038 208 T CA 1.621 63.721 62.100 -0.000 0.000 1.144 208 T CB -0.411 68.458 68.868 0.002 0.000 0.866 208 T HN 0.553 nan 8.240 nan 0.000 0.434 209 A N 0.799 123.617 122.820 -0.003 0.000 1.930 209 A HA 0.054 4.370 4.320 -0.007 0.000 0.217 209 A C 1.095 178.678 177.584 -0.002 0.000 1.175 209 A CA 1.345 53.380 52.037 -0.003 0.000 0.627 209 A CB -0.068 18.929 19.000 -0.006 0.000 0.815 209 A HN 0.491 nan 8.150 nan 0.000 0.443 210 D N -1.612 118.786 120.400 -0.004 0.000 2.362 210 D HA 0.155 4.791 4.640 -0.007 0.000 0.232 210 D C 0.451 176.749 176.300 -0.004 0.000 1.329 210 D CA -0.506 53.492 54.000 -0.003 0.000 0.944 210 D CB 0.125 40.922 40.800 -0.003 0.000 1.471 210 D HN -0.039 nan 8.370 nan 0.000 0.533 211 L N 2.944 124.166 121.223 -0.002 0.000 2.046 211 L HA -0.005 4.331 4.340 -0.007 0.000 0.208 211 L C 1.811 178.679 176.870 -0.002 0.000 1.077 211 L CA 2.439 57.277 54.840 -0.004 0.000 0.747 211 L CB -1.052 41.006 42.059 -0.001 0.000 0.896 211 L HN 0.502 nan 8.230 nan 0.000 0.432 212 A N -0.088 122.732 122.820 0.000 0.000 1.940 212 A HA -0.154 4.162 4.320 -0.007 0.000 0.219 212 A C 2.336 179.920 177.584 -0.000 0.000 1.176 212 A CA 1.652 53.689 52.037 0.001 0.000 0.631 212 A CB -1.258 17.743 19.000 0.002 0.000 0.814 212 A HN 0.539 nan 8.150 nan 0.000 0.446 213 G N -0.946 107.853 108.800 -0.002 0.000 2.422 213 G HA2 -0.009 3.946 3.960 -0.007 0.000 0.218 213 G HA3 -0.009 3.946 3.960 -0.007 0.000 0.218 213 G C 1.443 176.342 174.900 -0.002 0.000 1.140 213 G CA 1.085 46.184 45.100 -0.002 0.000 0.775 213 G HN 0.318 nan 8.290 nan 0.000 0.545 214 V N 1.070 120.982 119.914 -0.003 0.000 2.323 214 V HA -0.078 4.037 4.120 -0.007 0.000 0.244 214 V C 2.863 178.958 176.094 0.001 0.000 1.041 214 V CA 1.256 63.553 62.300 -0.004 0.000 1.025 214 V CB -0.417 31.400 31.823 -0.010 0.000 0.656 214 V HN 0.341 nan 8.190 nan 0.000 0.451 215 L N 0.385 121.608 121.223 0.000 0.000 2.191 215 L HA -0.141 4.194 4.340 -0.007 0.000 0.212 215 L C 2.595 179.468 176.870 0.005 0.000 1.103 215 L CA 1.417 56.259 54.840 0.003 0.000 0.769 215 L CB -0.823 41.237 42.059 0.000 0.000 0.908 215 L HN 0.376 nan 8.230 nan 0.000 0.438 216 A N -0.537 122.285 122.820 0.003 0.000 2.121 216 A HA -0.152 4.163 4.320 -0.007 0.000 0.218 216 A C 2.079 179.665 177.584 0.004 0.000 1.154 216 A CA 0.992 53.030 52.037 0.001 0.000 0.679 216 A CB -0.233 18.767 19.000 -0.000 0.000 0.795 216 A HN 0.521 nan 8.150 nan 0.000 0.458 217 Q N -0.635 119.171 119.800 0.010 0.000 2.319 217 Q HA 0.293 4.628 4.340 -0.007 0.000 0.202 217 Q C -0.200 175.821 176.000 0.034 0.000 0.896 217 Q CA -0.256 55.558 55.803 0.018 0.000 0.942 217 Q CB 0.181 28.932 28.738 0.021 0.000 1.083 217 Q HN 0.566 nan 8.270 nan 0.000 0.510 218 L N 2.969 124.211 121.223 0.031 0.000 2.436 218 L HA 0.219 4.554 4.340 -0.007 0.000 0.265 218 L C -1.788 175.102 176.870 0.033 0.000 1.168 218 L CA -1.859 53.010 54.840 0.047 0.000 0.815 218 L CB -0.047 42.038 42.059 0.044 0.000 1.109 218 L HN -0.025 nan 8.230 nan 0.000 0.462 219 P HA 0.166 nan 4.420 nan 0.000 0.272 219 P C -1.169 176.101 177.300 -0.049 0.000 1.230 219 P CA -0.257 62.840 63.100 -0.006 0.000 0.788 219 P CB 0.739 32.440 31.700 0.003 0.000 0.949 220 R N 0.100 120.552 120.500 -0.080 0.000 2.532 220 R HA 0.493 4.829 4.340 -0.007 0.000 0.297 220 R C 0.376 176.616 176.300 -0.100 0.000 0.984 220 R CA -0.305 55.751 56.100 -0.072 0.000 0.884 220 R CB 1.586 31.857 30.300 -0.048 0.000 1.182 220 R HN 0.813 nan 8.270 nan 0.000 0.442 221 G N 2.290 111.035 108.800 -0.091 0.000 2.305 221 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.287 221 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.287 221 G C -0.103 174.715 174.900 -0.137 0.000 1.036 221 G CA 0.210 45.255 45.100 -0.092 0.000 0.887 221 G HN 0.383 nan 8.290 nan 0.000 0.505 222 Q N -0.644 119.038 119.800 -0.197 0.000 2.378 222 Q HA 0.394 4.730 4.340 -0.007 0.000 0.276 222 Q C -0.062 175.816 176.000 -0.204 0.000 1.083 222 Q CA -1.021 54.606 55.803 -0.293 0.000 0.856 222 Q CB 0.789 29.137 28.738 -0.650 0.000 1.383 222 Q HN 0.261 nan 8.270 nan 0.000 0.458 223 N N 0.490 119.095 118.700 -0.159 0.000 2.408 223 N HA 0.277 5.013 4.740 -0.007 0.000 0.257 223 N C -0.951 174.519 175.510 -0.066 0.000 1.064 223 N CA 0.016 53.025 53.050 -0.068 0.000 0.952 223 N CB 1.099 39.594 38.487 0.013 0.000 1.093 223 N HN 0.155 nan 8.380 nan 0.000 0.490 224 V N 3.260 123.094 119.914 -0.134 0.000 2.495 224 V HA 0.285 4.401 4.120 -0.007 0.000 0.298 224 V C -0.770 175.166 176.094 -0.264 0.000 1.031 224 V CA -0.892 61.285 62.300 -0.205 0.000 0.871 224 V CB 1.564 33.149 31.823 -0.396 0.000 0.988 224 V HN 0.514 nan 8.190 nan 0.000 0.432 225 Y N 4.763 124.881 120.300 -0.302 0.000 2.335 225 Y HA 0.632 5.178 4.550 -0.006 0.000 0.338 225 Y C -0.771 175.019 175.900 -0.183 0.000 0.977 225 Y CA -0.808 57.127 58.100 -0.275 0.000 1.114 225 Y CB 1.179 39.459 38.460 -0.300 0.000 1.182 225 Y HN 0.545 nan 8.280 nan 0.000 0.463 226 F N 4.100 123.858 119.950 -0.319 0.000 2.404 226 F HA 0.374 4.897 4.527 -0.007 0.000 0.345 226 F C 0.405 176.103 175.800 -0.169 0.000 1.110 226 F CA -0.491 57.414 58.000 -0.159 0.000 1.130 226 F CB 1.529 40.449 39.000 -0.133 0.000 1.129 226 F HN 0.436 nan 8.300 nan 0.000 0.500 227 S N 3.701 119.600 115.700 0.333 0.000 2.733 227 S HA 0.557 5.023 4.470 -0.007 0.000 0.307 227 S C -1.166 173.586 174.600 0.253 0.000 1.127 227 S CA -0.589 57.839 58.200 0.381 0.000 1.097 227 S CB 0.686 64.332 63.200 0.743 0.000 1.003 227 S HN 0.348 nan 8.310 nan 0.000 0.477 228 V N 5.181 125.180 119.914 0.140 0.000 2.328 228 V HA 0.400 4.515 4.120 -0.007 0.000 0.278 228 V C -0.125 175.996 176.094 0.045 0.000 1.021 228 V CA -0.835 61.517 62.300 0.086 0.000 0.838 228 V CB 1.367 33.239 31.823 0.081 0.000 0.999 228 V HN 0.826 nan 8.190 nan 0.000 0.447 229 D N 3.890 124.310 120.400 0.033 0.000 2.317 229 D HA 0.162 4.797 4.640 -0.007 0.000 0.234 229 D C 1.150 177.517 176.300 0.112 0.000 1.112 229 D CA -0.340 53.656 54.000 -0.008 0.000 0.840 229 D CB 2.198 43.039 40.800 0.068 0.000 1.078 229 D HN 0.397 nan 8.370 nan 0.000 0.486 230 V N 2.054 122.063 119.914 0.159 0.000 2.828 230 V HA -0.209 3.906 4.120 -0.007 0.000 0.260 230 V C 1.326 177.593 176.094 0.288 0.000 1.101 230 V CA 1.911 64.388 62.300 0.294 0.000 1.123 230 V CB -0.737 31.201 31.823 0.192 0.000 0.704 230 V HN 0.544 nan 8.190 nan 0.000 0.493 231 D N 1.188 121.697 120.400 0.183 0.000 2.378 231 D HA 0.063 4.699 4.640 -0.007 0.000 0.227 231 D C 1.921 178.276 176.300 0.092 0.000 1.012 231 D CA 0.998 55.095 54.000 0.162 0.000 0.905 231 D CB -0.462 40.447 40.800 0.181 0.000 0.895 231 D HN 0.463 nan 8.370 nan 0.000 0.532 232 G N -0.783 108.028 108.800 0.018 0.000 2.448 232 G HA2 -0.010 3.945 3.960 -0.007 0.000 0.218 232 G HA3 -0.010 3.945 3.960 -0.007 0.000 0.218 232 G C 0.321 175.074 174.900 -0.244 0.000 1.135 232 G CA -0.174 44.827 45.100 -0.164 0.000 0.784 232 G HN 0.215 nan 8.290 nan 0.000 0.543 233 F N 0.792 120.753 119.950 0.019 0.000 2.380 233 F HA 0.246 4.769 4.527 -0.006 0.000 0.325 233 F C 0.874 176.694 175.800 0.033 0.000 1.136 233 F CA -1.079 56.934 58.000 0.022 0.000 1.171 233 F CB 0.667 39.685 39.000 0.031 0.000 1.230 233 F HN -0.114 nan 8.300 nan 0.000 0.554 234 D N 2.659 123.197 120.400 0.230 0.000 2.455 234 D HA 0.005 4.640 4.640 -0.007 0.000 0.241 234 D C -1.755 174.629 176.300 0.142 0.000 1.138 234 D CA -1.053 53.033 54.000 0.142 0.000 0.877 234 D CB 1.489 42.360 40.800 0.118 0.000 1.187 234 D HN 0.183 nan 8.370 nan 0.000 0.451 235 P HA -0.071 nan 4.420 nan 0.000 0.222 235 P C 0.709 178.055 177.300 0.077 0.000 1.147 235 P CA 0.894 64.051 63.100 0.096 0.000 0.790 235 P CB 0.197 31.948 31.700 0.085 0.000 0.780 236 A N -0.805 122.058 122.820 0.072 0.000 1.968 236 A HA -0.092 4.224 4.320 -0.007 0.000 0.217 236 A C 2.188 179.804 177.584 0.053 0.000 1.169 236 A CA 1.463 53.533 52.037 0.055 0.000 0.638 236 A CB -1.408 17.622 19.000 0.050 0.000 0.812 236 A HN 0.041 nan 8.150 nan 0.000 0.446 237 V N -0.077 119.880 119.914 0.073 0.000 2.302 237 V HA 0.009 4.125 4.120 -0.007 0.000 0.243 237 V C 0.728 176.845 176.094 0.040 0.000 1.036 237 V CA 0.969 63.305 62.300 0.061 0.000 1.020 237 V CB -0.317 31.568 31.823 0.103 0.000 0.657 237 V HN 0.430 nan 8.190 nan 0.000 0.453 238 I N 2.248 122.860 120.570 0.070 0.000 2.621 238 I HA 0.257 4.423 4.170 -0.007 0.000 0.276 238 I C -1.789 174.373 176.117 0.076 0.000 1.118 238 I CA -2.064 59.270 61.300 0.057 0.000 1.159 238 I CB 0.852 38.893 38.000 0.069 0.000 1.357 238 I HN 0.203 nan 8.210 nan 0.000 0.513 239 P HA -0.023 nan 4.420 nan 0.000 0.229 239 P C 0.966 178.297 177.300 0.052 0.000 1.160 239 P CA 0.575 63.709 63.100 0.056 0.000 0.777 239 P CB 0.522 32.246 31.700 0.040 0.000 0.814 240 G N 0.060 108.888 108.800 0.046 0.000 2.924 240 G HA2 0.252 4.208 3.960 -0.007 0.000 0.273 240 G HA3 0.252 4.208 3.960 -0.007 0.000 0.273 240 G C -0.429 174.506 174.900 0.058 0.000 0.734 240 G CA 0.275 45.401 45.100 0.043 0.000 2.065 240 G HN 0.236 nan 8.290 nan 0.000 0.580 241 T N -0.296 114.294 114.554 0.060 0.000 2.942 241 T HA 0.356 4.702 4.350 -0.007 0.000 0.327 241 T C 1.345 176.083 174.700 0.063 0.000 1.360 241 T CA 0.229 62.374 62.100 0.075 0.000 1.055 241 T CB 1.541 70.474 68.868 0.109 0.000 1.261 241 T HN 0.173 nan 8.240 nan 0.000 0.485 242 S N 2.023 117.760 115.700 0.061 0.000 2.359 242 S HA -0.038 4.427 4.470 -0.007 0.000 0.222 242 S C 0.770 175.462 174.600 0.154 0.000 1.038 242 S CA 1.806 60.029 58.200 0.039 0.000 1.051 242 S CB -0.192 63.051 63.200 0.072 0.000 0.944 242 S HN 0.683 nan 8.310 nan 0.000 0.433 243 S N 3.031 118.862 115.700 0.218 0.000 2.252 243 S HA 0.416 4.881 4.470 -0.007 0.000 0.187 243 S C -2.637 172.101 174.600 0.229 0.000 1.587 243 S CA -1.084 57.286 58.200 0.282 0.000 1.215 243 S CB 1.642 64.987 63.200 0.242 0.000 1.085 243 S HN 0.517 nan 8.310 nan 0.000 0.466 244 P HA 0.374 nan 4.420 nan 0.000 0.271 244 P C -0.580 176.803 177.300 0.138 0.000 1.218 244 P CA -0.167 63.025 63.100 0.152 0.000 0.780 244 P CB 0.777 32.552 31.700 0.124 0.000 0.901 245 E N 2.794 123.056 120.200 0.103 0.000 2.224 245 E HA 0.404 4.750 4.350 -0.007 0.000 0.265 245 E C -2.389 174.241 176.600 0.051 0.000 0.878 245 E CA -2.791 53.647 56.400 0.064 0.000 0.759 245 E CB 1.308 31.007 29.700 -0.002 0.000 1.164 245 E HN 0.310 nan 8.360 nan 0.000 0.414 246 P HA 0.066 nan 4.420 nan 0.000 0.271 246 P C -0.828 176.493 177.300 0.036 0.000 1.233 246 P CA 0.078 63.205 63.100 0.046 0.000 0.789 246 P CB 0.398 32.124 31.700 0.044 0.000 0.951 247 D N -1.026 119.397 120.400 0.038 0.000 2.812 247 D HA -0.120 4.515 4.640 -0.007 0.000 0.237 247 D C 0.748 177.062 176.300 0.023 0.000 1.162 247 D CA 1.275 55.294 54.000 0.032 0.000 0.740 247 D CB -1.523 39.292 40.800 0.026 0.000 1.000 247 D HN 0.635 nan 8.370 nan 0.000 0.416 248 G N -0.569 108.251 108.800 0.033 0.000 2.828 248 G HA2 0.672 4.627 3.960 -0.007 0.000 0.244 248 G HA3 0.672 4.627 3.960 -0.007 0.000 0.244 248 G C 0.320 175.230 174.900 0.017 0.000 1.365 248 G CA -0.924 44.184 45.100 0.012 0.000 1.041 248 G HN 0.209 nan 8.290 nan 0.000 0.560 249 L N 0.957 122.160 121.223 -0.033 0.000 2.426 249 L HA 0.290 4.625 4.340 -0.007 0.000 0.271 249 L C 1.363 178.337 176.870 0.172 0.000 1.169 249 L CA -0.567 54.257 54.840 -0.026 0.000 0.836 249 L CB 0.956 42.850 42.059 -0.275 0.000 1.112 249 L HN 0.684 nan 8.230 nan 0.000 0.465 250 T N -1.571 113.086 114.554 0.172 0.000 2.816 250 T HA 0.058 4.404 4.350 -0.007 0.000 0.282 250 T C 0.887 175.811 174.700 0.374 0.000 0.993 250 T CA -0.311 61.931 62.100 0.236 0.000 0.994 250 T CB 0.652 69.613 68.868 0.155 0.000 1.025 250 T HN 0.537 nan 8.240 nan 0.000 0.529 251 Y N 1.476 121.889 120.300 0.188 0.000 2.128 251 Y HA -0.077 4.468 4.550 -0.008 0.000 0.284 251 Y C 2.694 178.690 175.900 0.159 0.000 1.154 251 Y CA 2.151 60.321 58.100 0.117 0.000 1.149 251 Y CB -0.953 37.465 38.460 -0.070 0.000 0.976 251 Y HN 0.818 nan 8.280 nan 0.000 0.505 252 A N 0.256 123.272 122.820 0.326 0.000 1.883 252 A HA -0.300 4.016 4.320 -0.007 0.000 0.217 252 A C 2.093 179.730 177.584 0.089 0.000 1.186 252 A CA 2.168 54.326 52.037 0.201 0.000 0.624 252 A CB -0.854 18.240 19.000 0.156 0.000 0.822 252 A HN 0.700 nan 8.150 nan 0.000 0.444 253 Q N -0.993 118.859 119.800 0.086 0.000 2.050 253 Q HA -0.094 4.242 4.340 -0.007 0.000 0.202 253 Q C 2.269 178.257 176.000 -0.020 0.000 0.980 253 Q CA 1.239 57.059 55.803 0.027 0.000 0.840 253 Q CB -0.477 28.272 28.738 0.017 0.000 0.898 253 Q HN 0.686 nan 8.270 nan 0.000 0.424 254 G N 0.689 109.487 108.800 -0.003 0.000 2.422 254 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.218 254 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.218 254 G C 1.365 176.209 174.900 -0.094 0.000 1.146 254 G CA 0.922 45.965 45.100 -0.095 0.000 0.769 254 G HN 0.186 nan 8.290 nan 0.000 0.547 255 M N 0.456 119.981 119.600 -0.125 0.000 2.254 255 M HA 0.187 4.663 4.480 -0.007 0.000 0.265 255 M C 2.309 178.555 176.300 -0.090 0.000 1.066 255 M CA 1.225 56.421 55.300 -0.174 0.000 1.123 255 M CB -0.214 32.251 32.600 -0.226 0.000 1.388 255 M HN 0.103 nan 8.290 nan 0.000 0.425 256 K N -0.344 120.028 120.400 -0.047 0.000 2.097 256 K HA -0.093 4.223 4.320 -0.007 0.000 0.206 256 K C 1.895 178.471 176.600 -0.040 0.000 1.049 256 K CA 1.554 57.825 56.287 -0.026 0.000 0.933 256 K CB -0.306 32.191 32.500 -0.006 0.000 0.717 256 K HN 0.388 nan 8.250 nan 0.000 0.442 257 I N 1.097 121.632 120.570 -0.058 0.000 2.163 257 I HA -0.291 3.875 4.170 -0.007 0.000 0.240 257 I C 2.226 178.304 176.117 -0.065 0.000 1.081 257 I CA 1.203 62.472 61.300 -0.052 0.000 1.353 257 I CB -0.280 37.678 38.000 -0.069 0.000 1.054 257 I HN 0.109 nan 8.210 nan 0.000 0.407 258 L N 0.578 121.706 121.223 -0.159 0.000 2.079 258 L HA -0.218 4.118 4.340 -0.007 0.000 0.210 258 L C 2.848 179.620 176.870 -0.163 0.000 1.081 258 L CA 1.331 55.979 54.840 -0.319 0.000 0.752 258 L CB -0.736 41.045 42.059 -0.463 0.000 0.896 258 L HN 0.265 nan 8.230 nan 0.000 0.433 259 A N -0.002 122.761 122.820 -0.095 0.000 1.902 259 A HA -0.151 4.165 4.320 -0.007 0.000 0.217 259 A C 2.542 180.100 177.584 -0.043 0.000 1.181 259 A CA 1.700 53.709 52.037 -0.046 0.000 0.623 259 A CB -0.670 18.315 19.000 -0.026 0.000 0.818 259 A HN 0.396 nan 8.150 nan 0.000 0.443 260 A N -0.133 122.670 122.820 -0.027 0.000 1.877 260 A HA 0.170 4.486 4.320 -0.007 0.000 0.216 260 A C 2.519 180.106 177.584 0.004 0.000 1.186 260 A CA 2.131 54.153 52.037 -0.025 0.000 0.620 260 A CB -1.054 17.941 19.000 -0.008 0.000 0.822 260 A HN 1.052 nan 8.150 nan 0.000 0.443 261 A N -0.172 122.701 122.820 0.087 0.000 1.902 261 A HA 0.173 4.489 4.320 -0.007 0.000 0.217 261 A C 2.500 180.197 177.584 0.187 0.000 1.181 261 A CA 2.063 54.205 52.037 0.176 0.000 0.623 261 A CB -1.012 18.229 19.000 0.401 0.000 0.818 261 A HN 1.066 nan 8.150 nan 0.000 0.443 262 A N -0.221 122.755 122.820 0.261 0.000 1.933 262 A HA 0.159 4.475 4.320 -0.007 0.000 0.218 262 A C 2.413 179.990 177.584 -0.010 0.000 1.175 262 A CA 2.037 54.192 52.037 0.197 0.000 0.628 262 A CB -0.845 18.267 19.000 0.185 0.000 0.814 262 A HN 1.073 nan 8.150 nan 0.000 0.444 263 A N -0.543 122.170 122.820 -0.178 0.000 2.067 263 A HA -0.018 4.298 4.320 -0.007 0.000 0.217 263 A C 1.438 178.919 177.584 -0.171 0.000 1.156 263 A CA 1.188 52.967 52.037 -0.429 0.000 0.683 263 A CB -0.235 18.234 19.000 -0.885 0.000 0.808 263 A HN 0.510 nan 8.150 nan 0.000 0.455 264 N N 0.343 118.988 118.700 -0.093 0.000 2.203 264 N HA 0.121 4.857 4.740 -0.007 0.000 0.207 264 N C -0.531 174.945 175.510 -0.056 0.000 1.130 264 N CA 0.086 53.102 53.050 -0.056 0.000 0.861 264 N CB 0.290 38.749 38.487 -0.045 0.000 1.005 264 N HN 0.468 nan 8.380 nan 0.000 0.507 265 N N -0.645 118.019 118.700 -0.061 0.000 2.972 265 N HA 0.239 4.975 4.740 -0.007 0.000 0.262 265 N C -1.063 174.395 175.510 -0.087 0.000 1.478 265 N CA -0.310 52.687 53.050 -0.090 0.000 0.841 265 N CB 1.264 39.673 38.487 -0.130 0.000 1.512 265 N HN -0.289 nan 8.380 nan 0.000 0.548 266 T N 1.019 115.512 114.554 -0.102 0.000 2.832 266 T HA 0.269 4.615 4.350 -0.007 0.000 0.313 266 T C 0.139 174.772 174.700 -0.111 0.000 1.035 266 T CA -0.395 61.652 62.100 -0.089 0.000 0.950 266 T CB 0.097 68.927 68.868 -0.063 0.000 0.984 266 T HN 0.137 nan 8.240 nan 0.000 0.486 267 V N 5.242 125.081 119.914 -0.124 0.000 2.439 267 V HA 0.059 4.175 4.120 -0.007 0.000 0.271 267 V C 1.522 177.581 176.094 -0.059 0.000 1.040 267 V CA -0.057 62.150 62.300 -0.155 0.000 1.002 267 V CB 0.644 32.415 31.823 -0.086 0.000 1.000 267 V HN 0.834 nan 8.190 nan 0.000 0.477 268 V N 2.130 122.038 119.914 -0.009 0.000 3.647 268 V HA 0.738 4.854 4.120 -0.007 0.000 0.279 268 V C 0.754 177.020 176.094 0.285 0.000 1.314 268 V CA 0.808 63.210 62.300 0.170 0.000 1.125 268 V CB -0.333 31.668 31.823 0.295 0.000 0.907 268 V HN 1.085 nan 8.190 nan 0.000 0.434 269 G N -0.384 108.452 108.800 0.059 0.000 2.321 269 G HA2 0.485 4.440 3.960 -0.007 0.000 0.298 269 G HA3 0.485 4.440 3.960 -0.007 0.000 0.298 269 G C -1.996 172.708 174.900 -0.325 0.000 1.385 269 G CA -0.151 44.946 45.100 -0.005 0.000 0.856 269 G HN 0.871 nan 8.290 nan 0.000 0.584 270 L N 0.173 121.207 121.223 -0.316 0.000 2.591 270 L HA 0.732 5.067 4.340 -0.007 0.000 0.257 270 L C -1.928 174.874 176.870 -0.113 0.000 0.935 270 L CA -0.808 53.863 54.840 -0.282 0.000 0.873 270 L CB 2.426 44.499 42.059 0.023 0.000 1.397 270 L HN 0.976 nan 8.230 nan 0.000 0.414 271 D N 3.748 124.134 120.400 -0.024 0.000 2.527 271 D HA 0.501 5.136 4.640 -0.007 0.000 0.233 271 D C -1.497 174.861 176.300 0.098 0.000 1.063 271 D CA -0.545 53.553 54.000 0.164 0.000 0.880 271 D CB 2.304 43.300 40.800 0.327 0.000 1.457 271 D HN 0.470 nan 8.370 nan 0.000 0.475 272 L N 2.500 123.771 121.223 0.081 0.000 2.377 272 L HA 0.613 4.949 4.340 -0.007 0.000 0.270 272 L C -1.048 175.849 176.870 0.045 0.000 0.991 272 L CA -0.732 54.141 54.840 0.055 0.000 0.851 272 L CB 0.654 42.742 42.059 0.047 0.000 1.218 272 L HN 0.655 nan 8.230 nan 0.000 0.420 273 V N 2.255 122.167 119.914 -0.003 0.000 3.158 273 V HA 0.737 4.853 4.120 -0.007 0.000 0.315 273 V C 0.305 176.395 176.094 -0.006 0.000 1.148 273 V CA -0.502 61.785 62.300 -0.022 0.000 1.042 273 V CB 1.973 33.724 31.823 -0.119 0.000 1.101 273 V HN 0.755 nan 8.190 nan 0.000 0.448 274 E N -0.576 119.643 120.200 0.032 0.000 3.801 274 E HA -0.166 4.180 4.350 -0.007 0.000 0.319 274 E C -0.039 176.607 176.600 0.076 0.000 0.784 274 E CA 0.977 57.416 56.400 0.065 0.000 1.183 274 E CB -0.975 28.771 29.700 0.076 0.000 1.601 274 E HN 0.770 nan 8.360 nan 0.000 0.441 275 L N 0.743 122.010 121.223 0.074 0.000 2.410 275 L HA 0.369 4.705 4.340 -0.007 0.000 0.273 275 L C 0.024 176.941 176.870 0.078 0.000 1.152 275 L CA 0.803 55.690 54.840 0.078 0.000 0.855 275 L CB 0.703 42.808 42.059 0.077 0.000 1.129 275 L HN 0.090 nan 8.230 nan 0.000 0.463 276 A N 7.155 130.018 122.820 0.071 0.000 2.586 276 A HA 0.560 4.875 4.320 -0.007 0.000 0.320 276 A C -1.982 175.640 177.584 0.063 0.000 1.281 276 A CA -1.194 50.886 52.037 0.072 0.000 0.775 276 A CB 0.683 19.711 19.000 0.047 0.000 1.122 276 A HN 0.649 nan 8.150 nan 0.000 0.470 277 P HA -0.203 nan 4.420 nan 0.000 0.216 277 P C 1.355 178.668 177.300 0.020 0.000 1.150 277 P CA 1.581 64.711 63.100 0.050 0.000 0.843 277 P CB 0.080 31.819 31.700 0.065 0.000 0.787 278 N N 0.012 118.728 118.700 0.026 0.000 2.443 278 N HA -0.120 4.616 4.740 -0.007 0.000 0.184 278 N C 1.293 176.797 175.510 -0.009 0.000 1.037 278 N CA 1.065 54.111 53.050 -0.008 0.000 0.896 278 N CB -1.114 37.379 38.487 0.009 0.000 0.959 278 N HN 0.264 nan 8.380 nan 0.000 0.442 279 L N -0.523 120.701 121.223 0.001 0.000 2.607 279 L HA 0.196 4.532 4.340 -0.007 0.000 0.228 279 L C -0.080 176.790 176.870 0.001 0.000 1.123 279 L CA 0.076 54.911 54.840 -0.008 0.000 0.890 279 L CB 0.006 42.058 42.059 -0.012 0.000 1.103 279 L HN -0.028 nan 8.230 nan 0.000 0.468 280 D N 0.427 120.829 120.400 0.003 0.000 2.363 280 D HA 0.170 4.806 4.640 -0.007 0.000 0.258 280 D C -1.738 174.559 176.300 -0.004 0.000 1.259 280 D CA -1.753 52.250 54.000 0.004 0.000 0.921 280 D CB 1.431 42.237 40.800 0.011 0.000 1.201 280 D HN -0.149 nan 8.370 nan 0.000 0.524 281 P HA -0.082 nan 4.420 nan 0.000 0.234 281 P C 1.053 178.344 177.300 -0.014 0.000 1.167 281 P CA 0.726 63.817 63.100 -0.016 0.000 0.763 281 P CB 0.033 31.723 31.700 -0.017 0.000 0.835 282 T N -5.030 109.519 114.554 -0.009 0.000 3.081 282 T HA 0.224 4.569 4.350 -0.007 0.000 0.255 282 T C 1.704 176.397 174.700 -0.011 0.000 1.113 282 T CA 0.819 62.913 62.100 -0.011 0.000 1.082 282 T CB -1.054 67.809 68.868 -0.009 0.000 0.939 282 T HN 0.197 nan 8.240 nan 0.000 0.506 283 G N 2.698 111.493 108.800 -0.008 0.000 2.175 283 G HA2 -0.423 3.533 3.960 -0.007 0.000 0.265 283 G HA3 -0.423 3.533 3.960 -0.007 0.000 0.265 283 G C 1.040 175.935 174.900 -0.008 0.000 0.979 283 G CA 0.781 45.877 45.100 -0.006 0.000 0.663 283 G HN 0.841 nan 8.290 nan 0.000 0.533 284 R N -0.010 120.482 120.500 -0.013 0.000 2.148 284 R HA 0.185 4.521 4.340 -0.007 0.000 0.223 284 R C 2.300 178.587 176.300 -0.023 0.000 1.088 284 R CA 1.675 57.761 56.100 -0.024 0.000 0.985 284 R CB -0.519 29.764 30.300 -0.029 0.000 0.880 284 R HN 0.270 nan 8.270 nan 0.000 0.451 285 S N 1.796 117.491 115.700 -0.008 0.000 2.353 285 S HA -0.169 4.297 4.470 -0.007 0.000 0.222 285 S C 1.795 176.397 174.600 0.003 0.000 1.035 285 S CA 1.715 59.914 58.200 -0.002 0.000 1.025 285 S CB -0.180 63.031 63.200 0.018 0.000 0.902 285 S HN 0.613 nan 8.310 nan 0.000 0.440 286 E N 1.647 121.858 120.200 0.017 0.000 2.072 286 E HA -0.097 4.248 4.350 -0.007 0.000 0.191 286 E C 2.137 178.752 176.600 0.024 0.000 0.985 286 E CA 0.814 57.234 56.400 0.034 0.000 0.801 286 E CB -0.772 28.954 29.700 0.044 0.000 0.750 286 E HN 0.433 nan 8.360 nan 0.000 0.452 287 L N 0.107 121.330 121.223 0.001 0.000 2.012 287 L HA -0.215 4.120 4.340 -0.007 0.000 0.210 287 L C 2.691 179.542 176.870 -0.031 0.000 1.073 287 L CA 0.931 55.760 54.840 -0.017 0.000 0.748 287 L CB -0.442 41.597 42.059 -0.034 0.000 0.891 287 L HN 0.104 nan 8.230 nan 0.000 0.431 288 L N -1.315 119.880 121.223 -0.046 0.000 2.056 288 L HA -0.160 4.176 4.340 -0.007 0.000 0.207 288 L C 2.452 179.346 176.870 0.040 0.000 1.078 288 L CA 1.620 56.427 54.840 -0.055 0.000 0.749 288 L CB -0.589 41.417 42.059 -0.087 0.000 0.901 288 L HN 0.226 nan 8.230 nan 0.000 0.433 289 M N -1.380 118.223 119.600 0.005 0.000 2.319 289 M HA -0.014 4.462 4.480 -0.007 0.000 0.265 289 M C 2.372 178.725 176.300 0.088 0.000 1.068 289 M CA 1.363 56.672 55.300 0.016 0.000 1.118 289 M CB -1.317 31.290 32.600 0.011 0.000 1.395 289 M HN 0.277 nan 8.290 nan 0.000 0.435 290 A N 0.161 123.040 122.820 0.099 0.000 1.898 290 A HA -0.162 4.154 4.320 -0.007 0.000 0.216 290 A C 2.379 180.031 177.584 0.113 0.000 1.181 290 A CA 1.591 53.722 52.037 0.156 0.000 0.620 290 A CB -0.646 18.411 19.000 0.096 0.000 0.819 290 A HN 0.462 nan 8.150 nan 0.000 0.442 291 R N -0.698 119.836 120.500 0.055 0.000 2.092 291 R HA -0.106 4.230 4.340 -0.007 0.000 0.231 291 R C 2.037 178.399 176.300 0.103 0.000 1.119 291 R CA 1.559 57.672 56.100 0.022 0.000 0.970 291 R CB -0.428 29.848 30.300 -0.041 0.000 0.864 291 R HN 0.424 nan 8.270 nan 0.000 0.440 292 L N 0.729 122.054 121.223 0.170 0.000 2.012 292 L HA -0.179 4.156 4.340 -0.007 0.000 0.210 292 L C 2.170 179.071 176.870 0.051 0.000 1.073 292 L CA 1.564 56.449 54.840 0.075 0.000 0.748 292 L CB -0.340 41.681 42.059 -0.063 0.000 0.891 292 L HN 0.005 nan 8.230 nan 0.000 0.431 293 V N -0.620 119.363 119.914 0.115 0.000 2.343 293 V HA -0.319 3.796 4.120 -0.007 0.000 0.247 293 V C 2.550 178.772 176.094 0.213 0.000 1.051 293 V CA 1.912 64.315 62.300 0.172 0.000 1.036 293 V CB -0.600 31.400 31.823 0.295 0.000 0.654 293 V HN 0.421 nan 8.190 nan 0.000 0.451 294 M N -0.493 119.224 119.600 0.195 0.000 2.132 294 M HA -0.137 4.338 4.480 -0.007 0.000 0.263 294 M C 2.183 178.530 176.300 0.077 0.000 1.065 294 M CA 1.618 57.023 55.300 0.174 0.000 1.122 294 M CB -1.195 31.441 32.600 0.060 0.000 1.365 294 M HN 0.497 nan 8.290 nan 0.000 0.411 295 E N -0.130 120.064 120.200 -0.010 0.000 2.106 295 E HA -0.141 4.205 4.350 -0.007 0.000 0.192 295 E C 1.673 178.302 176.600 0.049 0.000 0.984 295 E CA 1.584 57.971 56.400 -0.022 0.000 0.806 295 E CB 0.208 29.912 29.700 0.006 0.000 0.750 295 E HN 0.408 nan 8.360 nan 0.000 0.458 296 T N 1.278 115.859 114.554 0.044 0.000 2.746 296 T HA -0.120 4.226 4.350 -0.007 0.000 0.267 296 T C 1.822 176.613 174.700 0.152 0.000 1.039 296 T CA 1.042 63.158 62.100 0.027 0.000 1.142 296 T CB -0.150 68.680 68.868 -0.063 0.000 0.866 296 T HN 0.164 nan 8.240 nan 0.000 0.444 297 L N 0.375 121.733 121.223 0.225 0.000 2.083 297 L HA -0.117 4.219 4.340 -0.007 0.000 0.209 297 L C 2.861 179.968 176.870 0.395 0.000 1.083 297 L CA 0.807 55.861 54.840 0.356 0.000 0.752 297 L CB -0.692 41.584 42.059 0.362 0.000 0.899 297 L HN 0.389 nan 8.230 nan 0.000 0.433 298 C N -0.243 119.230 119.300 0.288 0.000 2.429 298 C HA -0.122 4.334 4.460 -0.007 0.000 0.277 298 C C 2.749 177.906 174.990 0.279 0.000 1.262 298 C CA 0.519 59.702 59.018 0.276 0.000 1.733 298 C CB -0.648 27.203 27.740 0.186 0.000 2.010 298 C HN 0.504 nan 8.230 nan 0.000 0.483 299 E N 0.542 120.882 120.200 0.232 0.000 2.072 299 E HA -0.128 4.218 4.350 -0.007 0.000 0.191 299 E C 2.321 179.093 176.600 0.287 0.000 0.985 299 E CA 0.968 57.510 56.400 0.237 0.000 0.801 299 E CB -0.713 29.062 29.700 0.124 0.000 0.750 299 E HN 0.491 nan 8.360 nan 0.000 0.452 300 V N 0.744 120.815 119.914 0.262 0.000 2.255 300 V HA -0.231 3.885 4.120 -0.007 0.000 0.247 300 V C 2.008 178.154 176.094 0.087 0.000 1.051 300 V CA 1.709 64.111 62.300 0.169 0.000 1.018 300 V CB -0.564 31.349 31.823 0.151 0.000 0.641 300 V HN 0.131 nan 8.190 nan 0.000 0.445 301 F N -0.158 119.875 119.950 0.139 0.000 2.802 301 F HA 0.036 4.560 4.527 -0.005 0.000 0.300 301 F C 1.846 177.703 175.800 0.094 0.000 1.168 301 F CA 0.782 58.845 58.000 0.104 0.000 1.433 301 F CB -0.313 38.739 39.000 0.086 0.000 1.115 301 F HN 0.181 nan 8.300 nan 0.000 0.582 302 D N -1.325 119.233 120.400 0.263 0.000 2.348 302 D HA -0.034 4.602 4.640 -0.007 0.000 0.211 302 D C 0.312 176.501 176.300 -0.185 0.000 0.998 302 D CA 0.889 54.937 54.000 0.080 0.000 0.873 302 D CB -0.040 40.824 40.800 0.108 0.000 0.925 302 D HN 0.255 nan 8.370 nan 0.000 0.524 303 H N -1.231 117.872 119.070 0.055 0.000 2.676 303 H HA 0.327 4.880 4.556 -0.006 0.000 0.238 303 H C -0.604 174.717 175.328 -0.012 0.000 1.276 303 H CA -0.454 55.608 56.048 0.024 0.000 0.983 303 H CB 0.433 30.210 29.762 0.024 0.000 2.000 303 H HN -0.209 nan 8.280 nan 0.000 0.584 304 V N 1.866 121.806 119.914 0.043 0.000 2.583 304 V HA 0.083 4.199 4.120 -0.007 0.000 0.287 304 V C 0.394 176.489 176.094 0.002 0.000 1.051 304 V CA -0.489 61.801 62.300 -0.016 0.000 1.010 304 V CB 0.668 32.464 31.823 -0.045 0.000 0.988 304 V HN 0.233 nan 8.190 nan 0.000 0.478 305 L N 0.000 121.218 121.223 -0.009 0.000 2.949 305 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 305 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 305 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502