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 1peb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YXXGXXDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT AENAAKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.565 176.600 -0.058 0.000 0.988 1 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 1 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 2 I N 2.873 123.401 120.570 -0.070 0.000 2.471 2 I HA 0.061 4.267 4.170 0.061 0.000 0.286 2 I C 0.429 176.517 176.117 -0.048 0.000 1.079 2 I CA 0.113 61.371 61.300 -0.070 0.000 1.398 2 I CB 0.563 38.511 38.000 -0.087 0.000 1.403 2 I HN 0.330 nan 8.210 nan 0.000 0.530 3 E N 5.834 126.011 120.200 -0.039 0.000 2.415 3 E HA 0.067 4.453 4.350 0.061 0.000 0.262 3 E C -0.452 176.133 176.600 -0.025 0.000 1.038 3 E CA 0.014 56.397 56.400 -0.027 0.000 0.921 3 E CB 0.719 30.407 29.700 -0.020 0.000 0.950 3 E HN 0.519 nan 8.360 nan 0.000 0.438 4 E N -0.031 120.158 120.200 -0.018 0.000 2.214 4 E HA 0.386 4.772 4.350 0.061 0.000 0.274 4 E C 0.214 176.810 176.600 -0.007 0.000 0.977 4 E CA -0.227 56.166 56.400 -0.013 0.000 0.827 4 E CB 1.556 31.250 29.700 -0.011 0.000 1.130 4 E HN 0.753 nan 8.360 nan 0.000 0.394 5 G N 2.349 111.148 108.800 -0.001 0.000 2.142 5 G HA2 -0.276 3.720 3.960 0.061 0.000 0.225 5 G HA3 -0.276 3.720 3.960 0.061 0.000 0.225 5 G C -0.079 174.825 174.900 0.006 0.000 1.015 5 G CA 0.806 45.908 45.100 0.003 0.000 0.716 5 G HN 0.554 nan 8.290 nan 0.000 0.508 6 K N -1.749 118.655 120.400 0.007 0.000 2.680 6 K HA 0.790 5.146 4.320 0.061 0.000 0.295 6 K C -1.586 175.004 176.600 -0.017 0.000 1.052 6 K CA -1.347 54.942 56.287 0.004 0.000 0.863 6 K CB 0.881 33.378 32.500 -0.006 0.000 1.549 6 K HN 0.336 nan 8.250 nan 0.000 0.391 7 L N 1.573 122.767 121.223 -0.047 0.000 2.438 7 L HA 0.501 4.878 4.340 0.061 0.000 0.270 7 L C -1.288 175.530 176.870 -0.085 0.000 0.972 7 L CA -1.230 53.549 54.840 -0.101 0.000 0.831 7 L CB 2.319 44.241 42.059 -0.228 0.000 1.273 7 L HN 0.408 nan 8.230 nan 0.000 0.405 8 V N 4.826 124.704 119.914 -0.060 0.000 2.370 8 V HA 0.482 4.638 4.120 0.061 0.000 0.283 8 V C 0.049 176.148 176.094 0.010 0.000 1.023 8 V CA -0.278 62.017 62.300 -0.008 0.000 0.857 8 V CB 1.801 33.622 31.823 -0.005 0.000 0.985 8 V HN 0.489 nan 8.190 nan 0.000 0.443 9 I N 3.908 124.547 120.570 0.114 0.000 2.441 9 I HA 0.467 4.673 4.170 0.061 0.000 0.295 9 I C -1.028 175.374 176.117 0.476 0.000 0.994 9 I CA -0.456 60.980 61.300 0.227 0.000 1.144 9 I CB 2.027 40.145 38.000 0.196 0.000 1.314 9 I HN 0.493 nan 8.210 nan 0.000 0.445 10 W N 7.060 128.479 121.300 0.199 0.000 2.529 10 W HA 0.742 5.443 4.660 0.068 0.000 0.321 10 W C -0.431 176.268 176.519 0.300 0.000 1.047 10 W CA -0.979 56.482 57.345 0.192 0.000 1.216 10 W CB 1.417 30.972 29.460 0.157 0.000 1.357 10 W HN 0.226 nan 8.180 nan 0.000 0.489 11 I N 2.671 123.496 120.570 0.424 0.000 3.004 11 I HA 0.284 4.491 4.170 0.061 0.000 0.305 11 I C -0.635 175.673 176.117 0.319 0.000 1.312 11 I CA -0.801 60.719 61.300 0.367 0.000 0.992 11 I CB 1.821 39.878 38.000 0.095 0.000 1.282 11 I HN 0.240 nan 8.210 nan 0.000 0.449 12 N N 2.785 121.693 118.700 0.347 0.000 2.508 12 N HA 0.256 5.033 4.740 0.061 0.000 0.264 12 N C 0.985 176.639 175.510 0.240 0.000 1.216 12 N CA 1.076 54.314 53.050 0.313 0.000 0.943 12 N CB 1.582 40.232 38.487 0.272 0.000 1.113 12 N HN 0.736 nan 8.380 nan 0.000 0.447 13 G N 1.066 110.008 108.800 0.237 0.000 2.535 13 G HA2 -0.224 3.773 3.960 0.061 0.000 0.218 13 G HA3 -0.224 3.773 3.960 0.061 0.000 0.218 13 G C 0.688 175.719 174.900 0.219 0.000 1.122 13 G CA 0.775 46.014 45.100 0.232 0.000 0.769 13 G HN 0.828 nan 8.290 nan 0.000 0.549 14 D N -0.421 120.049 120.400 0.116 0.000 2.325 14 D HA 0.073 4.749 4.640 0.061 0.000 0.225 14 D C 0.592 176.884 176.300 -0.012 0.000 1.096 14 D CA 0.130 54.150 54.000 0.033 0.000 0.844 14 D CB 0.262 41.064 40.800 0.004 0.000 0.925 14 D HN 0.031 nan 8.370 nan 0.000 0.513 15 K N -0.370 120.033 120.400 0.005 0.000 2.354 15 K HA 0.496 4.852 4.320 0.061 0.000 0.238 15 K C 0.790 177.301 176.600 -0.149 0.000 1.068 15 K CA -0.850 55.410 56.287 -0.045 0.000 0.925 15 K CB 0.639 33.132 32.500 -0.011 0.000 1.286 15 K HN -0.033 nan 8.250 nan 0.000 0.500 16 G N 1.597 110.310 108.800 -0.145 0.000 3.581 16 G HA2 0.055 4.051 3.960 0.061 0.000 0.255 16 G HA3 0.055 4.051 3.960 0.061 0.000 0.255 16 G C 0.810 175.593 174.900 -0.194 0.000 1.121 16 G CA -0.154 44.818 45.100 -0.213 0.000 1.739 16 G HN 0.559 nan 8.290 nan 0.000 0.646 17 Y N -0.670 119.560 120.300 -0.116 0.000 2.298 17 Y HA -0.174 4.410 4.550 0.058 0.000 0.287 17 Y C 1.903 177.764 175.900 -0.066 0.000 1.164 17 Y CA 1.261 59.297 58.100 -0.108 0.000 1.229 17 Y CB -0.709 37.666 38.460 -0.141 0.000 0.977 17 Y HN 0.340 nan 8.280 nan 0.000 0.538 18 N N 0.305 118.909 118.700 -0.160 0.000 2.300 18 N HA 0.005 4.781 4.740 0.061 0.000 0.179 18 N C 2.130 177.633 175.510 -0.012 0.000 1.016 18 N CA 0.865 53.905 53.050 -0.018 0.000 0.876 18 N CB -0.388 38.005 38.487 -0.158 0.000 0.979 18 N HN 0.554 nan 8.380 nan 0.000 0.432 19 G N 0.579 109.341 108.800 -0.065 0.000 2.430 19 G HA2 -0.150 3.846 3.960 0.061 0.000 0.216 19 G HA3 -0.150 3.846 3.960 0.061 0.000 0.216 19 G C 1.364 176.275 174.900 0.018 0.000 1.146 19 G CA 0.196 45.281 45.100 -0.025 0.000 0.793 19 G HN 0.157 nan 8.290 nan 0.000 0.537 20 L N 1.305 122.539 121.223 0.018 0.000 2.217 20 L HA 0.311 4.687 4.340 0.061 0.000 0.211 20 L C 2.862 179.811 176.870 0.131 0.000 1.107 20 L CA 1.707 56.583 54.840 0.061 0.000 0.783 20 L CB -0.523 41.524 42.059 -0.019 0.000 0.919 20 L HN 0.195 nan 8.230 nan 0.000 0.442 21 A N -0.839 122.047 122.820 0.110 0.000 1.969 21 A HA -0.113 4.243 4.320 0.061 0.000 0.218 21 A C 2.068 179.721 177.584 0.115 0.000 1.169 21 A CA 1.366 53.471 52.037 0.114 0.000 0.635 21 A CB -0.408 18.665 19.000 0.121 0.000 0.810 21 A HN 0.492 nan 8.150 nan 0.000 0.445 22 E N 0.023 120.283 120.200 0.101 0.000 2.106 22 E HA -0.091 4.296 4.350 0.061 0.000 0.192 22 E C 2.088 178.774 176.600 0.143 0.000 0.984 22 E CA 1.212 57.671 56.400 0.099 0.000 0.806 22 E CB -0.670 29.070 29.700 0.068 0.000 0.750 22 E HN 0.400 nan 8.360 nan 0.000 0.458 23 V N 0.964 120.982 119.914 0.173 0.000 2.626 23 V HA -0.128 4.028 4.120 0.061 0.000 0.252 23 V C 2.283 178.623 176.094 0.410 0.000 1.067 23 V CA 1.757 64.207 62.300 0.250 0.000 1.081 23 V CB -0.875 31.068 31.823 0.200 0.000 0.686 23 V HN 0.304 nan 8.190 nan 0.000 0.468 24 G N -0.039 108.962 108.800 0.335 0.000 2.394 24 G HA2 -0.171 3.825 3.960 0.061 0.000 0.214 24 G HA3 -0.171 3.825 3.960 0.061 0.000 0.214 24 G C 1.615 176.643 174.900 0.212 0.000 1.176 24 G CA 0.406 45.648 45.100 0.236 0.000 0.786 24 G HN 0.453 nan 8.290 nan 0.000 0.533 25 K N 0.261 120.756 120.400 0.158 0.000 2.147 25 K HA -0.047 4.309 4.320 0.061 0.000 0.205 25 K C 2.378 179.063 176.600 0.141 0.000 1.049 25 K CA 0.737 57.095 56.287 0.119 0.000 0.936 25 K CB -0.085 32.469 32.500 0.091 0.000 0.722 25 K HN 0.062 nan 8.250 nan 0.000 0.446 26 K N 0.663 121.184 120.400 0.203 0.000 2.148 26 K HA -0.108 4.248 4.320 0.061 0.000 0.204 26 K C 1.881 178.656 176.600 0.292 0.000 1.050 26 K CA 1.018 57.450 56.287 0.241 0.000 0.942 26 K CB -0.187 32.487 32.500 0.291 0.000 0.724 26 K HN 0.073 nan 8.250 nan 0.000 0.446 27 F N 1.851 121.847 119.950 0.076 0.000 2.149 27 F HA -0.064 4.497 4.527 0.055 0.000 0.294 27 F C 2.347 178.079 175.800 -0.113 0.000 1.095 27 F CA 1.367 59.249 58.000 -0.196 0.000 1.276 27 F CB -0.190 38.679 39.000 -0.218 0.000 1.023 27 F HN 0.112 nan 8.300 nan 0.000 0.480 28 E N 0.536 120.730 120.200 -0.010 0.000 2.033 28 E HA -0.340 4.046 4.350 0.061 0.000 0.199 28 E C 2.222 178.755 176.600 -0.113 0.000 1.011 28 E CA 1.773 58.120 56.400 -0.089 0.000 0.815 28 E CB -0.332 29.371 29.700 0.005 0.000 0.755 28 E HN 0.334 nan 8.360 nan 0.000 0.451 29 K N -0.022 120.359 120.400 -0.032 0.000 2.442 29 K HA -0.192 4.165 4.320 0.061 0.000 0.200 29 K C 0.650 177.227 176.600 -0.038 0.000 1.045 29 K CA 1.808 58.085 56.287 -0.017 0.000 0.937 29 K CB 0.096 32.613 32.500 0.028 0.000 0.757 29 K HN 0.111 nan 8.250 nan 0.000 0.474 30 D N -1.606 118.740 120.400 -0.090 0.000 2.392 30 D HA -0.018 4.658 4.640 0.061 0.000 0.206 30 D C 1.185 177.364 176.300 -0.203 0.000 1.046 30 D CA 1.092 55.043 54.000 -0.082 0.000 0.865 30 D CB 0.945 41.781 40.800 0.059 0.000 0.969 30 D HN 0.404 nan 8.370 nan 0.000 0.509 31 T N -5.466 108.877 114.554 -0.351 0.000 3.029 31 T HA 0.351 4.738 4.350 0.061 0.000 0.256 31 T C 1.658 176.220 174.700 -0.230 0.000 0.914 31 T CA 0.495 62.385 62.100 -0.350 0.000 0.880 31 T CB 0.863 69.342 68.868 -0.648 0.000 1.246 31 T HN 0.055 nan 8.240 nan 0.000 0.523 32 G N 1.784 110.461 108.800 -0.206 0.000 2.175 32 G HA2 -0.137 3.860 3.960 0.061 0.000 0.244 32 G HA3 -0.137 3.860 3.960 0.061 0.000 0.244 32 G C -0.095 174.744 174.900 -0.103 0.000 0.982 32 G CA -0.011 45.018 45.100 -0.117 0.000 0.641 32 G HN 0.565 nan 8.290 nan 0.000 0.527 33 I N 1.081 121.560 120.570 -0.152 0.000 2.325 33 I HA 0.334 4.541 4.170 0.061 0.000 0.291 33 I C 0.672 176.790 176.117 0.002 0.000 1.019 33 I CA -0.919 60.347 61.300 -0.057 0.000 1.302 33 I CB 1.174 39.172 38.000 -0.003 0.000 1.401 33 I HN -0.018 nan 8.210 nan 0.000 0.485 34 K N 4.507 124.911 120.400 0.006 0.000 2.368 34 K HA 0.298 4.654 4.320 0.061 0.000 0.282 34 K C -0.612 175.993 176.600 0.008 0.000 1.035 34 K CA 0.019 56.313 56.287 0.011 0.000 0.973 34 K CB 0.760 33.262 32.500 0.003 0.000 0.957 34 K HN 0.330 nan 8.250 nan 0.000 0.474 35 V N 3.753 123.663 119.914 -0.006 0.000 2.350 35 V HA 0.227 4.384 4.120 0.061 0.000 0.285 35 V C -0.452 175.613 176.094 -0.049 0.000 1.014 35 V CA -0.814 61.432 62.300 -0.091 0.000 0.831 35 V CB 1.569 33.261 31.823 -0.218 0.000 1.000 35 V HN 0.756 nan 8.190 nan 0.000 0.433 36 T N 4.786 119.322 114.554 -0.030 0.000 2.767 36 T HA 0.535 4.921 4.350 0.061 0.000 0.288 36 T C -0.146 174.582 174.700 0.046 0.000 0.963 36 T CA -0.292 61.819 62.100 0.018 0.000 1.019 36 T CB 1.501 70.389 68.868 0.034 0.000 0.923 36 T HN 0.337 nan 8.240 nan 0.000 0.468 37 V N 4.457 124.412 119.914 0.069 0.000 2.384 37 V HA 0.440 4.596 4.120 0.061 0.000 0.287 37 V C 0.019 176.178 176.094 0.109 0.000 1.020 37 V CA -0.766 61.599 62.300 0.108 0.000 0.850 37 V CB 1.332 33.221 31.823 0.110 0.000 0.987 37 V HN 0.865 nan 8.190 nan 0.000 0.436 38 E N 2.763 123.048 120.200 0.141 0.000 2.299 38 E HA 0.619 5.005 4.350 0.061 0.000 0.265 38 E C -1.070 175.502 176.600 -0.047 0.000 0.911 38 E CA -0.835 55.562 56.400 -0.004 0.000 0.789 38 E CB 2.226 31.894 29.700 -0.053 0.000 1.246 38 E HN 1.008 nan 8.360 nan 0.000 0.427 39 H N -1.544 117.334 119.070 -0.321 0.000 2.616 39 H HA 0.375 4.967 4.556 0.059 0.000 0.229 39 H C -2.791 172.350 175.328 -0.313 0.000 1.418 39 H CA -2.074 53.800 56.048 -0.289 0.000 1.248 39 H CB -0.457 29.095 29.762 -0.350 0.000 1.822 39 H HN 0.158 nan 8.280 nan 0.000 0.522 40 P HA -0.044 nan 4.420 nan 0.000 0.269 40 P C 0.087 177.206 177.300 -0.301 0.000 1.211 40 P CA 0.160 62.940 63.100 -0.534 0.000 0.781 40 P CB 0.811 31.997 31.700 -0.857 0.000 0.877 41 D N 1.891 122.154 120.400 -0.230 0.000 2.264 41 D HA 0.053 4.729 4.640 0.061 0.000 0.249 41 D C 0.425 176.648 176.300 -0.128 0.000 1.070 41 D CA -0.125 53.804 54.000 -0.119 0.000 0.912 41 D CB 0.581 41.328 40.800 -0.087 0.000 1.193 41 D HN 0.298 nan 8.370 nan 0.000 0.427 42 K N 1.099 121.451 120.400 -0.080 0.000 3.088 42 K HA -0.205 4.152 4.320 0.061 0.000 0.273 42 K C 1.352 177.853 176.600 -0.165 0.000 1.111 42 K CA 0.205 56.430 56.287 -0.105 0.000 0.803 42 K CB -1.971 30.481 32.500 -0.079 0.000 1.226 42 K HN 0.469 nan 8.250 nan 0.000 0.485 43 L N 0.035 121.138 121.223 -0.200 0.000 2.187 43 L HA -0.123 4.253 4.340 0.061 0.000 0.213 43 L C 2.174 178.936 176.870 -0.179 0.000 1.100 43 L CA 2.274 57.006 54.840 -0.180 0.000 0.765 43 L CB -0.516 41.464 42.059 -0.131 0.000 0.904 43 L HN 0.302 nan 8.230 nan 0.000 0.437 44 E N -0.349 119.505 120.200 -0.578 0.000 2.338 44 E HA -0.200 4.186 4.350 0.061 0.000 0.197 44 E C 1.233 177.726 176.600 -0.179 0.000 1.007 44 E CA 1.131 57.116 56.400 -0.691 0.000 0.849 44 E CB -0.257 28.606 29.700 -1.395 0.000 0.774 44 E HN 0.682 nan 8.360 nan 0.000 0.506 45 E N 1.115 121.240 120.200 -0.124 0.000 2.251 45 E HA 0.103 4.489 4.350 0.061 0.000 0.194 45 E C 1.793 178.399 176.600 0.010 0.000 0.964 45 E CA 0.327 56.708 56.400 -0.031 0.000 0.868 45 E CB 0.060 29.732 29.700 -0.047 0.000 0.828 45 E HN 0.287 nan 8.360 nan 0.000 0.481 46 K N 0.161 120.583 120.400 0.037 0.000 2.155 46 K HA -0.038 4.318 4.320 0.061 0.000 0.203 46 K C 1.954 178.660 176.600 0.176 0.000 1.052 46 K CA 0.470 56.821 56.287 0.105 0.000 0.948 46 K CB -0.136 32.433 32.500 0.116 0.000 0.728 46 K HN 0.003 nan 8.250 nan 0.000 0.448 47 F N 3.444 123.430 119.950 0.061 0.000 2.046 47 F HA -0.134 4.427 4.527 0.057 0.000 0.297 47 F C -1.098 174.523 175.800 -0.298 0.000 1.123 47 F CA 1.096 59.002 58.000 -0.157 0.000 1.199 47 F CB -0.895 37.881 39.000 -0.373 0.000 0.972 47 F HN -0.026 nan 8.300 nan 0.000 0.474 48 P HA -0.162 nan 4.420 nan 0.000 0.231 48 P C 0.711 177.850 177.300 -0.268 0.000 1.158 48 P CA 1.527 64.422 63.100 -0.342 0.000 0.763 48 P CB -0.127 31.543 31.700 -0.050 0.000 0.805 49 Q N -0.452 119.222 119.800 -0.209 0.000 2.324 49 Q HA 0.010 4.386 4.340 0.061 0.000 0.207 49 Q C 2.243 178.135 176.000 -0.181 0.000 0.928 49 Q CA 0.903 56.617 55.803 -0.148 0.000 0.890 49 Q CB -0.045 28.648 28.738 -0.075 0.000 1.001 49 Q HN 0.207 nan 8.270 nan 0.000 0.517 50 V N -2.320 117.460 119.914 -0.224 0.000 2.535 50 V HA 0.143 4.300 4.120 0.061 0.000 0.246 50 V C 2.150 178.032 176.094 -0.354 0.000 1.045 50 V CA 1.221 63.386 62.300 -0.224 0.000 1.058 50 V CB -0.845 30.886 31.823 -0.154 0.000 0.689 50 V HN 0.176 nan 8.190 nan 0.000 0.461 51 A N 0.973 123.432 122.820 -0.602 0.000 1.969 51 A HA 0.110 4.466 4.320 0.061 0.000 0.218 51 A C 2.447 179.782 177.584 -0.415 0.000 1.169 51 A CA 2.077 53.711 52.037 -0.671 0.000 0.635 51 A CB -0.985 17.250 19.000 -1.276 0.000 0.810 51 A HN 0.939 nan 8.150 nan 0.000 0.445 52 A N -0.243 122.367 122.820 -0.349 0.000 1.972 52 A HA -0.083 4.273 4.320 0.061 0.000 0.219 52 A C 2.167 179.651 177.584 -0.167 0.000 1.169 52 A CA 2.193 54.096 52.037 -0.222 0.000 0.635 52 A CB -1.073 17.821 19.000 -0.176 0.000 0.810 52 A HN 0.829 nan 8.150 nan 0.000 0.446 53 T N -4.723 109.731 114.554 -0.167 0.000 3.163 53 T HA 0.434 4.821 4.350 0.061 0.000 0.252 53 T C 1.164 175.789 174.700 -0.125 0.000 1.056 53 T CA 0.944 62.970 62.100 -0.124 0.000 0.947 53 T CB -0.027 68.779 68.868 -0.103 0.000 1.016 53 T HN 1.690 nan 8.240 nan 0.000 0.554 54 G N 0.877 109.584 108.800 -0.156 0.000 2.143 54 G HA2 -0.179 3.818 3.960 0.061 0.000 0.249 54 G HA3 -0.179 3.818 3.960 0.061 0.000 0.249 54 G C -0.335 174.473 174.900 -0.153 0.000 0.981 54 G CA 0.149 45.164 45.100 -0.142 0.000 0.665 54 G HN 0.601 nan 8.290 nan 0.000 0.528 55 D N -0.373 119.915 120.400 -0.187 0.000 2.666 55 D HA 0.706 5.383 4.640 0.061 0.000 0.252 55 D C 0.911 177.046 176.300 -0.275 0.000 1.143 55 D CA 0.767 54.657 54.000 -0.183 0.000 1.096 55 D CB 1.195 41.915 40.800 -0.133 0.000 1.260 55 D HN 1.378 nan 8.370 nan 0.000 0.633 56 G N 0.134 108.770 108.800 -0.273 0.000 2.483 56 G HA2 -0.053 3.944 3.960 0.061 0.000 0.521 56 G HA3 -0.053 3.944 3.960 0.061 0.000 0.521 56 G C -2.908 171.682 174.900 -0.518 0.000 1.278 56 G CA -0.806 44.008 45.100 -0.476 0.000 0.965 56 G HN 0.413 nan 8.290 nan 0.000 0.504 57 P HA 0.334 nan 4.420 nan 0.000 0.276 57 P C -0.093 177.030 177.300 -0.295 0.000 1.261 57 P CA -0.152 62.564 63.100 -0.639 0.000 0.800 57 P CB 1.134 32.160 31.700 -1.124 0.000 1.066 58 D N -0.252 120.042 120.400 -0.177 0.000 2.162 58 D HA 0.081 4.757 4.640 0.061 0.000 0.205 58 D C 0.655 176.922 176.300 -0.055 0.000 0.964 58 D CA 1.319 55.264 54.000 -0.092 0.000 0.847 58 D CB 0.319 41.078 40.800 -0.069 0.000 0.988 58 D HN 0.330 nan 8.370 nan 0.000 0.480 59 I N 1.194 121.742 120.570 -0.036 0.000 2.509 59 I HA 0.349 4.555 4.170 0.061 0.000 0.293 59 I C -0.542 175.610 176.117 0.058 0.000 1.020 59 I CA -0.704 60.608 61.300 0.020 0.000 1.088 59 I CB 3.132 41.205 38.000 0.122 0.000 1.267 59 I HN -0.167 nan 8.210 nan 0.000 0.430 60 I N 5.405 125.960 120.570 -0.024 0.000 2.465 60 I HA 0.474 4.681 4.170 0.061 0.000 0.291 60 I C -1.506 174.759 176.117 0.247 0.000 1.014 60 I CA -0.485 60.858 61.300 0.073 0.000 1.093 60 I CB 1.488 39.231 38.000 -0.429 0.000 1.267 60 I HN 0.347 nan 8.210 nan 0.000 0.431 61 F N 7.855 128.022 119.950 0.362 0.000 2.420 61 F HA 0.565 5.129 4.527 0.062 0.000 0.342 61 F C -0.322 175.816 175.800 0.564 0.000 1.113 61 F CA -0.001 58.239 58.000 0.400 0.000 1.059 61 F CB 1.293 40.466 39.000 0.288 0.000 1.128 61 F HN 0.459 nan 8.300 nan 0.000 0.475 62 W N 1.545 123.055 121.300 0.349 0.000 2.929 62 W HA 0.558 5.251 4.660 0.055 0.000 0.363 62 W C -1.454 175.060 176.519 -0.010 0.000 1.168 62 W CA -1.237 56.254 57.345 0.243 0.000 1.163 62 W CB 1.182 30.880 29.460 0.396 0.000 1.455 62 W HN 0.625 nan 8.180 nan 0.000 0.568 63 A N 2.268 124.800 122.820 -0.480 0.000 2.445 63 A HA 0.084 4.441 4.320 0.061 0.000 0.242 63 A C 1.354 178.804 177.584 -0.224 0.000 1.075 63 A CA 0.895 52.748 52.037 -0.307 0.000 0.777 63 A CB -0.083 18.693 19.000 -0.373 0.000 1.013 63 A HN 0.784 nan 8.150 nan 0.000 0.493 64 H N 1.799 120.665 119.070 -0.340 0.000 2.422 64 H HA -0.176 4.416 4.556 0.059 0.000 0.298 64 H C 1.040 176.291 175.328 -0.127 0.000 1.098 64 H CA 1.659 57.471 56.048 -0.393 0.000 1.315 64 H CB -0.444 29.168 29.762 -0.252 0.000 1.382 64 H HN 0.796 nan 8.280 nan 0.000 0.523 65 D N 0.977 120.898 120.400 -0.798 0.000 2.265 65 D HA -0.180 4.496 4.640 0.061 0.000 0.208 65 D C 1.796 177.991 176.300 -0.175 0.000 0.977 65 D CA 0.619 54.332 54.000 -0.479 0.000 0.871 65 D CB -0.358 40.199 40.800 -0.404 0.000 0.925 65 D HN 0.232 nan 8.370 nan 0.000 0.485 66 R N -0.887 119.569 120.500 -0.074 0.000 2.280 66 R HA 0.117 4.493 4.340 0.061 0.000 0.195 66 R C 1.664 177.678 176.300 -0.478 0.000 0.935 66 R CA -0.114 55.866 56.100 -0.200 0.000 1.033 66 R CB -0.568 29.649 30.300 -0.138 0.000 0.964 66 R HN 0.223 nan 8.270 nan 0.000 0.489 67 F N 0.231 119.898 119.950 -0.472 0.000 2.259 67 F HA 0.044 4.602 4.527 0.052 0.000 0.298 67 F C 2.394 178.008 175.800 -0.311 0.000 1.088 67 F CA 1.002 58.779 58.000 -0.370 0.000 1.358 67 F CB -1.005 37.947 39.000 -0.080 0.000 1.040 67 F HN 0.099 nan 8.300 nan 0.000 0.505 68 G N -0.185 108.553 108.800 -0.103 0.000 2.440 68 G HA2 -0.225 3.771 3.960 0.061 0.000 0.218 68 G HA3 -0.225 3.771 3.960 0.061 0.000 0.218 68 G C 2.084 176.717 174.900 -0.444 0.000 1.154 68 G CA 0.935 45.852 45.100 -0.305 0.000 0.767 68 G HN 0.504 nan 8.290 nan 0.000 0.552 69 G N -0.488 108.154 108.800 -0.263 0.000 2.422 69 G HA2 -0.129 3.867 3.960 0.061 0.000 0.218 69 G HA3 -0.129 3.867 3.960 0.061 0.000 0.218 69 G C 1.607 176.489 174.900 -0.030 0.000 1.140 69 G CA 0.864 45.870 45.100 -0.156 0.000 0.775 69 G HN 0.380 nan 8.290 nan 0.000 0.545 70 Y N 1.106 121.325 120.300 -0.135 0.000 2.200 70 Y HA 0.128 4.713 4.550 0.058 0.000 0.290 70 Y C 3.026 178.839 175.900 -0.145 0.000 1.137 70 Y CA 0.050 58.091 58.100 -0.098 0.000 1.163 70 Y CB -1.000 37.375 38.460 -0.142 0.000 0.988 70 Y HN 0.255 nan 8.280 nan 0.000 0.518 71 A N -0.380 122.377 122.820 -0.106 0.000 2.066 71 A HA -0.170 4.186 4.320 0.061 0.000 0.218 71 A C 2.224 179.692 177.584 -0.194 0.000 1.157 71 A CA 1.228 53.151 52.037 -0.189 0.000 0.670 71 A CB -0.641 18.158 19.000 -0.335 0.000 0.804 71 A HN 0.523 nan 8.150 nan 0.000 0.453 72 Q N -0.318 119.322 119.800 -0.267 0.000 2.172 72 Q HA -0.058 4.319 4.340 0.061 0.000 0.200 72 Q C 1.231 177.240 176.000 0.014 0.000 0.964 72 Q CA 1.532 57.303 55.803 -0.054 0.000 0.855 72 Q CB -0.029 28.684 28.738 -0.042 0.000 0.918 72 Q HN 0.514 nan 8.270 nan 0.000 0.444 73 S N -0.640 115.057 115.700 -0.005 0.000 2.605 73 S HA 0.213 4.719 4.470 0.061 0.000 0.217 73 S C 0.641 175.232 174.600 -0.015 0.000 0.958 73 S CA 0.424 58.621 58.200 -0.005 0.000 0.919 73 S CB 0.697 63.889 63.200 -0.014 0.000 0.780 73 S HN 0.673 nan 8.310 nan 0.000 0.507 74 G N 1.742 110.542 108.800 -0.000 0.000 2.273 74 G HA2 -0.243 3.754 3.960 0.061 0.000 0.280 74 G HA3 -0.243 3.754 3.960 0.061 0.000 0.280 74 G C 0.477 175.361 174.900 -0.027 0.000 1.047 74 G CA 0.409 45.509 45.100 -0.000 0.000 0.869 74 G HN 0.546 nan 8.290 nan 0.000 0.502 75 L N -1.482 119.725 121.223 -0.027 0.000 2.477 75 L HA 0.366 4.742 4.340 0.061 0.000 0.220 75 L C 1.370 178.257 176.870 0.028 0.000 1.106 75 L CA 0.302 55.104 54.840 -0.064 0.000 0.851 75 L CB -0.018 41.961 42.059 -0.132 0.000 0.994 75 L HN 0.219 nan 8.230 nan 0.000 0.462 76 L N 0.530 121.775 121.223 0.036 0.000 2.317 76 L HA 0.571 4.947 4.340 0.061 0.000 0.281 76 L C 0.199 177.089 176.870 0.033 0.000 1.024 76 L CA -0.551 54.306 54.840 0.029 0.000 0.810 76 L CB 1.859 43.918 42.059 0.000 0.000 1.240 76 L HN -0.056 nan 8.230 nan 0.000 0.427 77 A N 2.540 125.381 122.820 0.034 0.000 2.363 77 A HA 0.195 4.552 4.320 0.061 0.000 0.270 77 A C 0.082 177.695 177.584 0.049 0.000 1.121 77 A CA -0.354 51.705 52.037 0.038 0.000 0.800 77 A CB 0.372 19.393 19.000 0.037 0.000 1.052 77 A HN 0.784 nan 8.150 nan 0.000 0.493 78 E N 2.606 122.833 120.200 0.046 0.000 2.265 78 E HA 0.260 4.646 4.350 0.061 0.000 0.272 78 E C -0.003 176.612 176.600 0.025 0.000 1.067 78 E CA -0.250 56.176 56.400 0.044 0.000 0.900 78 E CB 0.115 29.840 29.700 0.041 0.000 1.017 78 E HN 0.581 nan 8.360 nan 0.000 0.431 79 I N 1.960 122.530 120.570 -0.001 0.000 2.764 79 I HA 0.302 4.508 4.170 0.061 0.000 0.294 79 I C 0.106 176.193 176.117 -0.050 0.000 1.045 79 I CA -0.491 60.783 61.300 -0.043 0.000 1.340 79 I CB 1.452 39.311 38.000 -0.235 0.000 1.436 79 I HN 0.385 nan 8.210 nan 0.000 0.567 80 T N 1.619 116.160 114.554 -0.021 0.000 3.418 80 T HA 0.470 4.856 4.350 0.061 0.000 0.315 80 T C -2.313 172.391 174.700 0.006 0.000 1.447 80 T CA -1.136 60.953 62.100 -0.018 0.000 1.641 80 T CB 0.119 68.988 68.868 0.002 0.000 0.904 80 T HN 0.626 nan 8.240 nan 0.000 0.640 81 P HA 0.383 nan 4.420 nan 0.000 0.282 81 P C -0.530 176.796 177.300 0.045 0.000 1.249 81 P CA -0.267 62.892 63.100 0.098 0.000 0.806 81 P CB 1.091 32.981 31.700 0.317 0.000 0.984 82 D N 0.836 121.285 120.400 0.081 0.000 2.377 82 D HA 0.090 4.766 4.640 0.061 0.000 0.245 82 D C 1.050 177.374 176.300 0.040 0.000 1.196 82 D CA -0.515 53.511 54.000 0.042 0.000 0.962 82 D CB 0.665 41.495 40.800 0.049 0.000 1.127 82 D HN 0.123 nan 8.370 nan 0.000 0.471 83 K N 0.364 120.761 120.400 -0.005 0.000 2.089 83 K HA -0.230 4.126 4.320 0.061 0.000 0.210 83 K C 2.084 178.694 176.600 0.016 0.000 1.048 83 K CA 1.950 58.221 56.287 -0.027 0.000 0.926 83 K CB -0.485 31.999 32.500 -0.026 0.000 0.714 83 K HN 0.515 nan 8.250 nan 0.000 0.448 84 A N 0.879 123.733 122.820 0.058 0.000 1.873 84 A HA -0.225 4.131 4.320 0.061 0.000 0.218 84 A C 2.105 179.765 177.584 0.125 0.000 1.193 84 A CA 1.697 53.782 52.037 0.080 0.000 0.629 84 A CB -0.817 18.239 19.000 0.093 0.000 0.826 84 A HN 0.383 nan 8.150 nan 0.000 0.447 85 F N 0.536 120.517 119.950 0.051 0.000 2.146 85 F HA -0.123 4.484 4.527 0.134 0.000 0.298 85 F C 2.504 178.415 175.800 0.185 0.000 1.096 85 F CA 1.943 60.011 58.000 0.114 0.000 1.275 85 F CB -0.405 38.687 39.000 0.153 0.000 1.008 85 F HN 0.315 nan 8.300 nan 0.000 0.480 86 Q N -0.270 119.589 119.800 0.099 0.000 2.234 86 Q HA -0.226 4.151 4.340 0.061 0.000 0.206 86 Q C 1.330 177.386 176.000 0.093 0.000 0.980 86 Q CA 1.682 57.470 55.803 -0.026 0.000 0.869 86 Q CB -0.302 28.154 28.738 -0.469 0.000 0.912 86 Q HN 0.428 nan 8.270 nan 0.000 0.436 87 D N 0.157 120.555 120.400 -0.003 0.000 2.317 87 D HA -0.048 4.628 4.640 0.061 0.000 0.211 87 D C 1.031 177.291 176.300 -0.067 0.000 0.966 87 D CA 0.760 54.756 54.000 -0.006 0.000 0.876 87 D CB 0.128 40.921 40.800 -0.011 0.000 0.927 87 D HN 0.108 nan 8.370 nan 0.000 0.519 88 K N -0.279 120.027 120.400 -0.157 0.000 2.486 88 K HA 0.097 4.453 4.320 0.061 0.000 0.194 88 K C 0.277 176.691 176.600 -0.309 0.000 1.033 88 K CA 0.418 56.562 56.287 -0.239 0.000 1.004 88 K CB 0.482 32.787 32.500 -0.325 0.000 0.798 88 K HN 0.160 nan 8.250 nan 0.000 0.495 89 L N 0.116 121.197 121.223 -0.236 0.000 2.341 89 L HA 0.348 4.724 4.340 0.061 0.000 0.267 89 L C -0.419 176.306 176.870 -0.243 0.000 1.009 89 L CA -1.446 53.196 54.840 -0.330 0.000 0.819 89 L CB 0.773 42.584 42.059 -0.414 0.000 1.323 89 L HN -0.110 nan 8.230 nan 0.000 0.425 90 Y N 1.660 121.858 120.300 -0.170 0.000 2.632 90 Y HA 0.020 4.608 4.550 0.063 0.000 0.329 90 Y C -1.430 174.409 175.900 -0.102 0.000 1.174 90 Y CA -1.262 56.767 58.100 -0.118 0.000 1.469 90 Y CB -0.033 38.281 38.460 -0.243 0.000 1.242 90 Y HN 0.412 nan 8.280 nan 0.000 0.540 91 P HA -0.274 nan 4.420 nan 0.000 0.216 91 P C 1.460 178.949 177.300 0.315 0.000 1.157 91 P CA 1.957 65.273 63.100 0.359 0.000 0.880 91 P CB -0.135 31.745 31.700 0.300 0.000 0.791 92 F N -0.399 119.665 119.950 0.191 0.000 2.293 92 F HA -0.109 4.457 4.527 0.066 0.000 0.300 92 F C 1.835 177.692 175.800 0.095 0.000 1.086 92 F CA 1.531 59.618 58.000 0.146 0.000 1.375 92 F CB -2.501 36.560 39.000 0.102 0.000 1.045 92 F HN -0.096 nan 8.300 nan 0.000 0.516 93 T N -3.608 110.517 114.554 -0.714 0.000 2.962 93 T HA -0.210 4.176 4.350 0.061 0.000 0.270 93 T C 1.497 175.985 174.700 -0.353 0.000 1.088 93 T CA 1.184 62.909 62.100 -0.624 0.000 1.127 93 T CB -1.152 67.270 68.868 -0.744 0.000 0.883 93 T HN 0.586 nan 8.240 nan 0.000 0.493 94 W N 1.824 123.062 121.300 -0.103 0.000 2.476 94 W HA 0.129 4.813 4.660 0.041 0.000 0.281 94 W C 1.874 178.404 176.519 0.018 0.000 1.230 94 W CA 0.086 57.411 57.345 -0.033 0.000 1.287 94 W CB 0.032 29.486 29.460 -0.011 0.000 1.108 94 W HN 0.197 nan 8.180 nan 0.000 0.567 95 D N 0.040 120.610 120.400 0.284 0.000 2.310 95 D HA -0.083 4.593 4.640 0.061 0.000 0.212 95 D C 2.053 178.453 176.300 0.166 0.000 0.965 95 D CA 1.231 55.393 54.000 0.269 0.000 0.879 95 D CB -0.401 40.632 40.800 0.389 0.000 0.921 95 D HN 0.164 nan 8.370 nan 0.000 0.510 96 A N 0.584 123.432 122.820 0.047 0.000 2.067 96 A HA -0.039 4.317 4.320 0.061 0.000 0.217 96 A C 2.010 179.609 177.584 0.025 0.000 1.156 96 A CA 0.850 52.818 52.037 -0.114 0.000 0.683 96 A CB -0.067 18.646 19.000 -0.478 0.000 0.808 96 A HN 0.219 nan 8.150 nan 0.000 0.455 97 V N -3.154 116.811 119.914 0.085 0.000 3.271 97 V HA 0.371 4.528 4.120 0.061 0.000 0.327 97 V C 0.238 176.464 176.094 0.220 0.000 1.389 97 V CA -0.574 61.819 62.300 0.155 0.000 1.156 97 V CB -0.816 31.084 31.823 0.128 0.000 1.103 97 V HN 0.345 nan 8.190 nan 0.000 0.453 98 R N 0.926 121.555 120.500 0.215 0.000 2.265 98 R HA 0.576 4.952 4.340 0.061 0.000 0.319 98 R C -1.434 175.009 176.300 0.238 0.000 1.006 98 R CA -0.491 55.731 56.100 0.203 0.000 0.880 98 R CB 1.493 31.894 30.300 0.169 0.000 1.077 98 R HN 0.494 nan 8.270 nan 0.000 0.454 99 Y N 2.969 123.323 120.300 0.089 0.000 2.391 99 Y HA 0.143 4.728 4.550 0.059 0.000 0.341 99 Y C 0.303 176.235 175.900 0.054 0.000 0.965 99 Y CA -1.121 57.021 58.100 0.070 0.000 1.067 99 Y CB 1.213 39.721 38.460 0.079 0.000 1.199 99 Y HN 0.700 nan 8.280 nan 0.000 0.450 100 N N 3.717 122.038 118.700 -0.633 0.000 2.681 100 N HA -0.247 4.530 4.740 0.061 0.000 0.250 100 N C 0.845 176.266 175.510 -0.149 0.000 1.133 100 N CA 1.969 54.757 53.050 -0.437 0.000 0.732 100 N CB -0.960 37.255 38.487 -0.453 0.000 1.107 100 N HN 1.438 nan 8.380 nan 0.000 0.559 101 G N -1.915 106.843 108.800 -0.069 0.000 2.194 101 G HA2 -0.266 3.730 3.960 0.061 0.000 0.236 101 G HA3 -0.266 3.730 3.960 0.061 0.000 0.236 101 G C -0.083 174.828 174.900 0.019 0.000 0.987 101 G CA 0.647 45.741 45.100 -0.011 0.000 0.635 101 G HN 0.342 nan 8.290 nan 0.000 0.520 102 K N 0.158 120.586 120.400 0.047 0.000 2.208 102 K HA 0.668 5.024 4.320 0.061 0.000 0.247 102 K C 0.310 176.972 176.600 0.104 0.000 0.953 102 K CA -0.834 55.491 56.287 0.063 0.000 0.837 102 K CB 1.798 34.341 32.500 0.070 0.000 1.131 102 K HN 0.196 nan 8.250 nan 0.000 0.431 103 L N 3.404 124.670 121.223 0.071 0.000 2.319 103 L HA 0.194 4.571 4.340 0.061 0.000 0.280 103 L C 0.963 177.896 176.870 0.103 0.000 1.099 103 L CA -0.277 54.622 54.840 0.098 0.000 0.828 103 L CB 0.055 42.135 42.059 0.036 0.000 1.150 103 L HN 0.584 nan 8.230 nan 0.000 0.442 104 I N 0.471 121.137 120.570 0.159 0.000 3.947 104 I HA 0.697 4.904 4.170 0.061 0.000 0.327 104 I C 0.213 176.455 176.117 0.209 0.000 1.519 104 I CA -0.209 61.189 61.300 0.163 0.000 1.122 104 I CB 0.481 38.595 38.000 0.190 0.000 1.146 104 I HN 0.451 nan 8.210 nan 0.000 0.442 105 A N -0.295 122.625 122.820 0.167 0.000 2.549 105 A HA 0.699 5.055 4.320 0.061 0.000 0.291 105 A C -2.108 175.513 177.584 0.061 0.000 1.034 105 A CA -0.586 51.571 52.037 0.199 0.000 0.655 105 A CB 0.376 19.602 19.000 0.377 0.000 1.299 105 A HN 0.106 nan 8.150 nan 0.000 0.427 106 Y N 1.183 121.536 120.300 0.089 0.000 2.331 106 Y HA 0.514 5.081 4.550 0.027 0.000 0.338 106 Y C -2.011 173.778 175.900 -0.184 0.000 0.992 106 Y CA -1.966 56.135 58.100 0.001 0.000 1.121 106 Y CB 1.708 40.207 38.460 0.065 0.000 1.184 106 Y HN 0.441 nan 8.280 nan 0.000 0.469 107 P HA 0.096 nan 4.420 nan 0.000 0.276 107 P C -0.104 177.085 177.300 -0.185 0.000 1.230 107 P CA 0.185 63.103 63.100 -0.304 0.000 0.776 107 P CB 1.700 33.071 31.700 -0.549 0.000 0.888 108 I N 1.364 121.878 120.570 -0.093 0.000 3.523 108 I HA 0.266 4.472 4.170 0.061 0.000 0.244 108 I C 1.181 177.300 176.117 0.003 0.000 1.110 108 I CA 0.271 61.573 61.300 0.004 0.000 1.517 108 I CB -1.124 36.959 38.000 0.139 0.000 1.505 108 I HN 0.299 nan 8.210 nan 0.000 0.460 109 A N 1.047 123.872 122.820 0.009 0.000 2.384 109 A HA 0.749 5.105 4.320 0.061 0.000 0.312 109 A C -0.880 176.706 177.584 0.003 0.000 1.113 109 A CA -0.364 51.688 52.037 0.024 0.000 0.779 109 A CB 1.945 20.974 19.000 0.047 0.000 1.307 109 A HN -0.050 nan 8.150 nan 0.000 0.436 110 V N 0.720 120.656 119.914 0.037 0.000 2.680 110 V HA 0.652 4.808 4.120 0.061 0.000 0.309 110 V C -0.232 175.920 176.094 0.097 0.000 1.052 110 V CA -0.480 61.860 62.300 0.066 0.000 0.908 110 V CB 1.639 33.526 31.823 0.106 0.000 1.001 110 V HN 0.979 nan 8.190 nan 0.000 0.431 111 E N 2.172 122.450 120.200 0.130 0.000 2.292 111 E HA 0.809 5.196 4.350 0.061 0.000 0.272 111 E C -1.232 175.494 176.600 0.211 0.000 0.881 111 E CA -0.534 55.959 56.400 0.154 0.000 0.754 111 E CB 2.322 32.118 29.700 0.160 0.000 1.201 111 E HN 1.009 nan 8.360 nan 0.000 0.425 112 A N 3.671 126.604 122.820 0.188 0.000 2.599 112 A HA 0.411 4.767 4.320 0.061 0.000 0.294 112 A C -1.473 176.180 177.584 0.115 0.000 1.055 112 A CA -0.752 51.398 52.037 0.188 0.000 0.683 112 A CB 0.710 19.794 19.000 0.138 0.000 1.278 112 A HN 0.591 nan 8.150 nan 0.000 0.412 113 L N 1.277 122.560 121.223 0.100 0.000 2.467 113 L HA 0.466 4.843 4.340 0.061 0.000 0.270 113 L C 0.601 177.490 176.870 0.032 0.000 1.205 113 L CA 0.266 55.130 54.840 0.040 0.000 0.828 113 L CB 1.053 43.126 42.059 0.023 0.000 1.101 113 L HN 0.746 nan 8.230 nan 0.000 0.479 114 S N 1.308 117.028 115.700 0.033 0.000 2.627 114 S HA 0.520 5.026 4.470 0.061 0.000 0.283 114 S C -1.131 173.473 174.600 0.006 0.000 1.127 114 S CA -0.669 57.555 58.200 0.041 0.000 0.863 114 S CB 1.977 65.243 63.200 0.110 0.000 1.121 114 S HN 0.370 nan 8.310 nan 0.000 0.479 115 L N 2.428 123.641 121.223 -0.018 0.000 2.281 115 L HA 0.554 4.930 4.340 0.061 0.000 0.285 115 L C -1.223 175.670 176.870 0.037 0.000 1.074 115 L CA 0.232 55.040 54.840 -0.054 0.000 0.817 115 L CB -0.296 41.692 42.059 -0.119 0.000 1.168 115 L HN 0.540 nan 8.230 nan 0.000 0.434 116 I N 6.596 127.148 120.570 -0.030 0.000 2.377 116 I HA 0.382 4.588 4.170 0.061 0.000 0.293 116 I C -0.979 175.163 176.117 0.042 0.000 0.987 116 I CA -0.753 60.522 61.300 -0.043 0.000 1.185 116 I CB 1.172 38.988 38.000 -0.306 0.000 1.341 116 I HN 0.641 nan 8.210 nan 0.000 0.455 117 Y N 4.090 124.442 120.300 0.086 0.000 2.534 117 Y HA 0.478 5.064 4.550 0.060 0.000 0.345 117 Y C -0.778 175.344 175.900 0.369 0.000 1.031 117 Y CA -1.544 56.693 58.100 0.228 0.000 1.022 117 Y CB 0.835 39.342 38.460 0.077 0.000 1.292 117 Y HN 0.449 nan 8.280 nan 0.000 0.459 118 N N 3.050 122.003 118.700 0.421 0.000 2.402 118 N HA 0.099 4.875 4.740 0.061 0.000 0.252 118 N C 0.200 175.789 175.510 0.131 0.000 1.118 118 N CA 0.061 53.195 53.050 0.140 0.000 0.945 118 N CB 0.936 39.423 38.487 -0.000 0.000 1.147 118 N HN 0.914 nan 8.380 nan 0.000 0.495 119 K N 1.889 122.285 120.400 -0.007 0.000 2.211 119 K HA -0.121 4.236 4.320 0.061 0.000 0.204 119 K C 0.568 177.205 176.600 0.061 0.000 1.047 119 K CA 1.146 57.466 56.287 0.055 0.000 0.935 119 K CB 0.346 32.807 32.500 -0.066 0.000 0.728 119 K HN 0.542 nan 8.250 nan 0.000 0.452 120 D N 0.684 121.097 120.400 0.021 0.000 2.120 120 D HA -0.076 4.600 4.640 0.061 0.000 0.202 120 D C 1.929 178.244 176.300 0.026 0.000 0.972 120 D CA 0.987 54.993 54.000 0.011 0.000 0.837 120 D CB 0.006 40.797 40.800 -0.015 0.000 0.989 120 D HN 0.149 nan 8.370 nan 0.000 0.469 121 L N -0.156 121.089 121.223 0.036 0.000 2.179 121 L HA 0.074 4.450 4.340 0.061 0.000 0.208 121 L C 1.090 177.998 176.870 0.064 0.000 1.096 121 L CA 0.487 55.352 54.840 0.042 0.000 0.779 121 L CB 0.305 42.388 42.059 0.039 0.000 0.922 121 L HN -0.083 nan 8.230 nan 0.000 0.443 122 L N 0.132 121.422 121.223 0.112 0.000 2.462 122 L HA 0.240 4.616 4.340 0.061 0.000 0.255 122 L C -1.784 175.166 176.870 0.133 0.000 1.076 122 L CA -1.389 53.514 54.840 0.104 0.000 0.920 122 L CB 1.757 43.881 42.059 0.108 0.000 1.214 122 L HN -0.164 nan 8.230 nan 0.000 0.472 123 P HA -0.127 nan 4.420 nan 0.000 0.216 123 P C -0.371 176.948 177.300 0.033 0.000 1.150 123 P CA 1.195 64.341 63.100 0.077 0.000 0.837 123 P CB 0.071 31.790 31.700 0.031 0.000 0.786 124 N N -1.370 117.302 118.700 -0.048 0.000 2.569 124 N HA 0.201 4.977 4.740 0.061 0.000 0.254 124 N C -2.952 172.424 175.510 -0.223 0.000 1.004 124 N CA -2.118 50.853 53.050 -0.131 0.000 0.904 124 N CB 0.691 39.126 38.487 -0.087 0.000 1.165 124 N HN 0.026 nan 8.380 nan 0.000 0.513 125 P HA 0.185 nan 4.420 nan 0.000 0.269 125 P C -2.482 174.635 177.300 -0.305 0.000 1.209 125 P CA -0.724 62.094 63.100 -0.470 0.000 0.776 125 P CB 0.158 31.317 31.700 -0.901 0.000 0.876 126 P HA 0.041 nan 4.420 nan 0.000 0.268 126 P C 0.363 177.531 177.300 -0.220 0.000 1.204 126 P CA 0.041 63.021 63.100 -0.199 0.000 0.768 126 P CB 0.697 32.286 31.700 -0.186 0.000 0.842 127 K N 0.625 120.925 120.400 -0.166 0.000 2.361 127 K HA 0.090 4.446 4.320 0.061 0.000 0.196 127 K C 1.176 177.692 176.600 -0.140 0.000 1.039 127 K CA 0.793 56.990 56.287 -0.150 0.000 1.001 127 K CB -0.304 32.131 32.500 -0.109 0.000 0.795 127 K HN 0.650 nan 8.250 nan 0.000 0.495 128 T N -4.302 110.173 114.554 -0.130 0.000 2.916 128 T HA 0.348 4.734 4.350 0.061 0.000 0.292 128 T C 0.363 175.011 174.700 -0.087 0.000 1.055 128 T CA -0.894 61.160 62.100 -0.076 0.000 1.009 128 T CB 1.096 69.952 68.868 -0.020 0.000 1.118 128 T HN 0.113 nan 8.240 nan 0.000 0.497 129 W N 0.610 121.880 121.300 -0.050 0.000 2.409 129 W HA 0.133 4.829 4.660 0.060 0.000 0.299 129 W C 2.206 178.752 176.519 0.044 0.000 1.203 129 W CA 0.772 58.092 57.345 -0.042 0.000 1.298 129 W CB -0.165 29.157 29.460 -0.230 0.000 1.127 129 W HN 0.824 nan 8.180 nan 0.000 0.528 130 E N 0.303 120.620 120.200 0.194 0.000 2.267 130 E HA -0.231 4.155 4.350 0.061 0.000 0.197 130 E C 1.625 178.349 176.600 0.206 0.000 0.998 130 E CA 1.581 58.118 56.400 0.228 0.000 0.830 130 E CB -0.377 29.383 29.700 0.099 0.000 0.751 130 E HN 0.518 nan 8.360 nan 0.000 0.491 131 E N 0.032 120.302 120.200 0.117 0.000 2.463 131 E HA 0.047 4.433 4.350 0.061 0.000 0.193 131 E C 1.487 178.110 176.600 0.038 0.000 1.041 131 E CA 0.004 56.439 56.400 0.057 0.000 0.879 131 E CB 0.067 29.769 29.700 0.003 0.000 0.997 131 E HN 0.279 nan 8.360 nan 0.000 0.478 132 I N 1.209 121.833 120.570 0.091 0.000 2.480 132 I HA -0.034 4.172 4.170 0.061 0.000 0.251 132 I C -0.650 175.424 176.117 -0.070 0.000 1.124 132 I CA 0.064 61.383 61.300 0.032 0.000 1.444 132 I CB -0.713 37.350 38.000 0.104 0.000 1.098 132 I HN 0.073 nan 8.210 nan 0.000 0.428 133 P HA -0.170 nan 4.420 nan 0.000 0.215 133 P C 1.523 178.612 177.300 -0.352 0.000 1.153 133 P CA 1.724 64.543 63.100 -0.469 0.000 0.853 133 P CB 0.035 31.662 31.700 -0.123 0.000 0.788 134 A N -0.551 122.221 122.820 -0.081 0.000 1.858 134 A HA -0.184 4.172 4.320 0.061 0.000 0.216 134 A C 2.146 179.720 177.584 -0.018 0.000 1.190 134 A CA 1.491 53.523 52.037 -0.008 0.000 0.617 134 A CB -1.735 17.276 19.000 0.019 0.000 0.827 134 A HN 0.136 nan 8.150 nan 0.000 0.443 135 L N 0.568 121.771 121.223 -0.034 0.000 2.043 135 L HA -0.235 4.142 4.340 0.061 0.000 0.212 135 L C 1.965 178.827 176.870 -0.012 0.000 1.075 135 L CA 2.852 57.679 54.840 -0.022 0.000 0.752 135 L CB -0.789 41.250 42.059 -0.032 0.000 0.891 135 L HN 0.541 nan 8.230 nan 0.000 0.432 136 D N -0.875 119.495 120.400 -0.050 0.000 2.144 136 D HA -0.218 4.459 4.640 0.061 0.000 0.199 136 D C 2.132 178.483 176.300 0.086 0.000 0.984 136 D CA 1.411 55.418 54.000 0.010 0.000 0.834 136 D CB 0.016 40.795 40.800 -0.034 0.000 0.955 136 D HN 0.345 nan 8.370 nan 0.000 0.465 137 K N -0.092 120.371 120.400 0.105 0.000 2.097 137 K HA -0.139 4.217 4.320 0.061 0.000 0.206 137 K C 2.193 178.834 176.600 0.068 0.000 1.049 137 K CA 1.230 57.590 56.287 0.122 0.000 0.933 137 K CB -0.047 32.530 32.500 0.127 0.000 0.717 137 K HN 0.316 nan 8.250 nan 0.000 0.442 138 E N 0.757 120.985 120.200 0.046 0.000 2.051 138 E HA -0.155 4.231 4.350 0.061 0.000 0.192 138 E C 2.008 178.628 176.600 0.033 0.000 0.991 138 E CA 0.958 57.377 56.400 0.032 0.000 0.799 138 E CB -0.055 29.657 29.700 0.021 0.000 0.748 138 E HN 0.219 nan 8.360 nan 0.000 0.449 139 L N 0.908 122.153 121.223 0.036 0.000 2.201 139 L HA -0.150 4.227 4.340 0.061 0.000 0.212 139 L C 2.298 179.192 176.870 0.041 0.000 1.105 139 L CA 0.705 55.567 54.840 0.037 0.000 0.775 139 L CB -0.313 41.771 42.059 0.042 0.000 0.913 139 L HN 0.014 nan 8.230 nan 0.000 0.440 140 K N 0.424 120.854 120.400 0.051 0.000 2.148 140 K HA -0.058 4.299 4.320 0.061 0.000 0.204 140 K C 2.140 178.761 176.600 0.034 0.000 1.050 140 K CA 1.260 57.576 56.287 0.048 0.000 0.942 140 K CB -0.279 32.259 32.500 0.063 0.000 0.724 140 K HN 0.259 nan 8.250 nan 0.000 0.446 141 A N 1.115 123.954 122.820 0.032 0.000 2.070 141 A HA -0.136 4.221 4.320 0.061 0.000 0.220 141 A C 1.605 179.199 177.584 0.018 0.000 1.159 141 A CA 1.504 53.554 52.037 0.023 0.000 0.656 141 A CB -0.055 18.958 19.000 0.022 0.000 0.800 141 A HN 0.086 nan 8.150 nan 0.000 0.453 142 K N -1.788 118.623 120.400 0.019 0.000 2.373 142 K HA 0.342 4.699 4.320 0.061 0.000 0.202 142 K C 0.928 177.536 176.600 0.014 0.000 1.025 142 K CA 0.641 56.937 56.287 0.015 0.000 1.115 142 K CB 0.376 32.884 32.500 0.013 0.000 0.858 142 K HN 0.611 nan 8.250 nan 0.000 0.525 143 G N 0.695 109.506 108.800 0.018 0.000 2.157 143 G HA2 -0.240 3.756 3.960 0.061 0.000 0.248 143 G HA3 -0.240 3.756 3.960 0.061 0.000 0.248 143 G C -0.139 174.774 174.900 0.021 0.000 0.979 143 G CA 0.061 45.172 45.100 0.017 0.000 0.650 143 G HN 0.084 nan 8.290 nan 0.000 0.529 144 K N 0.580 120.996 120.400 0.027 0.000 2.221 144 K HA 0.760 5.116 4.320 0.061 0.000 0.243 144 K C 0.503 177.133 176.600 0.049 0.000 0.968 144 K CA 0.039 56.345 56.287 0.033 0.000 0.846 144 K CB 1.775 34.292 32.500 0.028 0.000 1.141 144 K HN 0.561 nan 8.250 nan 0.000 0.434 145 S N -0.915 114.822 115.700 0.061 0.000 2.718 145 S HA 0.631 5.138 4.470 0.061 0.000 0.300 145 S C 0.774 175.426 174.600 0.087 0.000 1.117 145 S CA -0.248 58.000 58.200 0.080 0.000 1.002 145 S CB 1.757 65.010 63.200 0.087 0.000 1.092 145 S HN 0.553 nan 8.310 nan 0.000 0.542 146 A N 0.446 123.319 122.820 0.089 0.000 1.859 146 A HA 0.469 4.825 4.320 0.061 0.000 0.212 146 A C 0.514 178.160 177.584 0.104 0.000 1.238 146 A CA 0.622 52.705 52.037 0.076 0.000 0.613 146 A CB -0.703 18.319 19.000 0.036 0.000 0.904 146 A HN 0.850 nan 8.150 nan 0.000 0.457 147 L N -0.486 120.814 121.223 0.128 0.000 2.381 147 L HA 0.723 5.099 4.340 0.061 0.000 0.268 147 L C -1.230 175.771 176.870 0.219 0.000 0.997 147 L CA -0.276 54.669 54.840 0.174 0.000 0.818 147 L CB 1.915 44.090 42.059 0.192 0.000 1.310 147 L HN 0.304 nan 8.230 nan 0.000 0.416 148 M N 6.544 126.290 119.600 0.242 0.000 2.221 148 M HA 0.376 4.892 4.480 0.061 0.000 0.259 148 M C -1.524 174.920 176.300 0.240 0.000 1.001 148 M CA -0.167 55.248 55.300 0.192 0.000 1.009 148 M CB 1.471 34.147 32.600 0.126 0.000 1.939 148 M HN 0.621 nan 8.290 nan 0.000 0.477 149 F N 0.941 120.898 119.950 0.012 0.000 2.645 149 F HA 0.629 5.192 4.527 0.061 0.000 0.310 149 F C -0.322 175.425 175.800 -0.087 0.000 1.102 149 F CA -1.318 56.655 58.000 -0.045 0.000 0.952 149 F CB 0.763 39.803 39.000 0.066 0.000 1.326 149 F HN 0.499 nan 8.300 nan 0.000 0.456 150 N N 1.891 120.437 118.700 -0.257 0.000 2.414 150 N HA 0.073 4.849 4.740 0.061 0.000 0.268 150 N C 0.108 175.450 175.510 -0.280 0.000 1.286 150 N CA 0.265 53.096 53.050 -0.365 0.000 0.896 150 N CB 0.409 38.498 38.487 -0.663 0.000 1.093 150 N HN 0.815 nan 8.380 nan 0.000 0.480 151 L N 2.130 123.186 121.223 -0.278 0.000 2.616 151 L HA 0.108 4.484 4.340 0.061 0.000 0.229 151 L C 1.506 178.369 176.870 -0.011 0.000 1.110 151 L CA 0.007 54.727 54.840 -0.201 0.000 0.884 151 L CB 0.033 41.929 42.059 -0.272 0.000 1.115 151 L HN 0.479 nan 8.230 nan 0.000 0.481 152 Q N 0.117 119.927 119.800 0.018 0.000 2.269 152 Q HA 0.068 4.444 4.340 0.061 0.000 0.201 152 Q C 0.280 176.366 176.000 0.144 0.000 0.946 152 Q CA 0.796 56.634 55.803 0.059 0.000 0.877 152 Q CB 0.241 28.998 28.738 0.032 0.000 0.963 152 Q HN 0.301 nan 8.270 nan 0.000 0.472 153 E N 1.786 122.145 120.200 0.265 0.000 2.109 153 E HA 0.138 4.524 4.350 0.061 0.000 0.278 153 E C -1.702 175.215 176.600 0.529 0.000 0.954 153 E CA -2.224 54.414 56.400 0.398 0.000 0.779 153 E CB 1.435 31.459 29.700 0.540 0.000 1.093 153 E HN -0.037 nan 8.360 nan 0.000 0.401 154 P HA -0.226 nan 4.420 nan 0.000 0.220 154 P C 1.324 179.071 177.300 0.745 0.000 1.144 154 P CA 1.082 64.506 63.100 0.540 0.000 0.800 154 P CB 0.133 32.093 31.700 0.434 0.000 0.772 155 Y N -0.009 120.688 120.300 0.662 0.000 2.256 155 Y HA -0.170 4.416 4.550 0.060 0.000 0.288 155 Y C 1.894 178.036 175.900 0.404 0.000 1.155 155 Y CA 1.617 60.072 58.100 0.592 0.000 1.203 155 Y CB -0.795 37.763 38.460 0.163 0.000 0.980 155 Y HN -0.216 nan 8.280 nan 0.000 0.530 156 F N -1.129 119.133 119.950 0.521 0.000 2.619 156 F HA -0.008 4.556 4.527 0.062 0.000 0.293 156 F C 2.402 178.494 175.800 0.487 0.000 1.119 156 F CA 1.220 59.505 58.000 0.475 0.000 1.445 156 F CB -0.380 38.998 39.000 0.629 0.000 1.119 156 F HN 0.066 nan 8.300 nan 0.000 0.573 157 T N -3.706 111.231 114.554 0.638 0.000 3.037 157 T HA -0.137 4.249 4.350 0.061 0.000 0.251 157 T C 1.875 176.735 174.700 0.266 0.000 1.079 157 T CA -0.062 62.323 62.100 0.474 0.000 1.067 157 T CB -0.696 68.396 68.868 0.374 0.000 0.948 157 T HN 0.492 nan 8.240 nan 0.000 0.496 158 W N 2.882 124.260 121.300 0.129 0.000 2.342 158 W HA -0.063 4.634 4.660 0.061 0.000 0.297 158 W C -1.738 174.695 176.519 -0.143 0.000 1.213 158 W CA 0.908 58.245 57.345 -0.013 0.000 1.251 158 W CB -1.012 28.419 29.460 -0.050 0.000 1.136 158 W HN 0.300 nan 8.180 nan 0.000 0.526 159 P HA -0.226 nan 4.420 nan 0.000 0.216 159 P C 1.776 178.913 177.300 -0.272 0.000 1.153 159 P CA 1.765 64.767 63.100 -0.163 0.000 0.858 159 P CB -0.395 31.299 31.700 -0.010 0.000 0.789 160 L N -0.899 120.117 121.223 -0.346 0.000 2.068 160 L HA 0.004 4.380 4.340 0.061 0.000 0.204 160 L C 2.130 178.614 176.870 -0.644 0.000 1.076 160 L CA 1.553 55.992 54.840 -0.669 0.000 0.753 160 L CB -1.233 40.205 42.059 -1.034 0.000 0.910 160 L HN -0.157 nan 8.230 nan 0.000 0.439 161 I N 0.088 120.339 120.570 -0.532 0.000 2.423 161 I HA -0.249 3.957 4.170 0.061 0.000 0.254 161 I C 2.031 177.778 176.117 -0.616 0.000 1.151 161 I CA 1.218 62.216 61.300 -0.504 0.000 1.421 161 I CB -0.478 37.287 38.000 -0.392 0.000 1.079 161 I HN 0.404 nan 8.210 nan 0.000 0.431 162 A N -0.112 122.223 122.820 -0.810 0.000 2.390 162 A HA 0.497 4.854 4.320 0.061 0.000 0.232 162 A C 2.288 179.659 177.584 -0.355 0.000 1.233 162 A CA 0.573 52.162 52.037 -0.746 0.000 0.907 162 A CB -0.178 18.050 19.000 -1.288 0.000 0.967 162 A HN 0.286 nan 8.150 nan 0.000 0.512 163 A N 0.564 123.227 122.820 -0.262 0.000 1.892 163 A HA -0.177 4.180 4.320 0.061 0.000 0.218 163 A C 1.185 178.769 177.584 -0.000 0.000 1.188 163 A CA 1.895 53.888 52.037 -0.072 0.000 0.631 163 A CB -0.386 18.638 19.000 0.039 0.000 0.822 163 A HN 0.482 nan 8.150 nan 0.000 0.447 164 D N -2.457 117.972 120.400 0.048 0.000 2.505 164 D HA 0.436 5.112 4.640 0.061 0.000 0.242 164 D C 0.811 177.113 176.300 0.003 0.000 1.136 164 D CA 0.632 54.642 54.000 0.015 0.000 0.954 164 D CB -0.110 40.685 40.800 -0.008 0.000 1.002 164 D HN 0.598 nan 8.370 nan 0.000 0.512 165 G N 2.301 111.111 108.800 0.017 0.000 2.299 165 G HA2 -0.208 3.788 3.960 0.061 0.000 0.237 165 G HA3 -0.208 3.788 3.960 0.061 0.000 0.237 165 G C 0.820 175.783 174.900 0.104 0.000 1.027 165 G CA -0.100 45.041 45.100 0.069 0.000 0.619 165 G HN 0.886 nan 8.290 nan 0.000 0.513 166 G N 0.169 108.948 108.800 -0.036 0.000 2.491 166 G HA2 0.654 4.650 3.960 0.061 0.000 0.238 166 G HA3 0.654 4.650 3.960 0.061 0.000 0.238 166 G C -0.346 174.572 174.900 0.030 0.000 1.277 166 G CA 0.747 45.759 45.100 -0.146 0.000 0.851 166 G HN 1.902 nan 8.290 nan 0.000 0.573 167 Y N -1.647 118.717 120.300 0.107 0.000 2.620 167 Y HA 0.651 5.238 4.550 0.061 0.000 0.331 167 Y C 0.376 176.565 175.900 0.481 0.000 1.173 167 Y CA -0.844 57.470 58.100 0.357 0.000 1.076 167 Y CB 0.223 38.802 38.460 0.199 0.000 1.336 167 Y HN 0.826 nan 8.280 nan 0.000 0.459 168 A N 2.254 125.372 122.820 0.496 0.000 2.582 168 A HA 0.310 4.666 4.320 0.061 0.000 0.183 168 A C -0.246 177.251 177.584 -0.145 0.000 1.414 168 A CA 0.733 52.657 52.037 -0.189 0.000 0.708 168 A CB -0.673 17.907 19.000 -0.701 0.000 1.020 168 A HN 0.598 nan 8.150 nan 0.000 0.517 169 F N 0.297 120.244 119.950 -0.005 0.000 2.394 169 F HA 0.380 4.944 4.527 0.062 0.000 0.340 169 F C 0.738 176.661 175.800 0.204 0.000 1.105 169 F CA -0.489 57.566 58.000 0.093 0.000 1.124 169 F CB 0.954 39.936 39.000 -0.030 0.000 1.145 169 F HN 0.289 nan 8.300 nan 0.000 0.505 170 K N 2.845 123.509 120.400 0.440 0.000 2.469 170 K HA -0.003 4.354 4.320 0.061 0.000 0.274 170 K C -0.099 176.608 176.600 0.178 0.000 0.983 170 K CA -0.176 56.241 56.287 0.216 0.000 0.974 170 K CB 0.346 32.956 32.500 0.182 0.000 0.913 170 K HN 0.532 nan 8.250 nan 0.000 0.493 178 I N -0.327 120.331 120.570 0.147 0.000 3.939 178 I HA 0.302 4.509 4.170 0.061 0.000 0.313 178 I C 1.290 177.584 176.117 0.295 0.000 1.274 178 I CA -0.243 61.205 61.300 0.247 0.000 1.301 178 I CB 0.313 38.361 38.000 0.080 0.000 1.105 178 I HN -0.001 nan 8.210 nan 0.000 0.427 179 K N 1.251 121.761 120.400 0.183 0.000 2.505 179 K HA 0.048 4.404 4.320 0.061 0.000 0.192 179 K C -0.427 176.260 176.600 0.145 0.000 1.025 179 K CA 0.187 56.562 56.287 0.146 0.000 1.086 179 K CB -0.005 32.555 32.500 0.100 0.000 0.840 179 K HN 0.274 nan 8.250 nan 0.000 0.514 180 D N 0.861 121.376 120.400 0.191 0.000 2.446 180 D HA 0.144 4.820 4.640 0.061 0.000 0.251 180 D C -1.271 175.180 176.300 0.251 0.000 1.137 180 D CA -0.451 53.672 54.000 0.205 0.000 0.890 180 D CB 0.948 41.880 40.800 0.220 0.000 1.071 180 D HN -0.278 nan 8.370 nan 0.000 0.528 181 V N 2.134 122.102 119.914 0.091 0.000 2.628 181 V HA 0.731 4.887 4.120 0.061 0.000 0.306 181 V C 1.168 177.070 176.094 -0.319 0.000 1.045 181 V CA -0.952 61.290 62.300 -0.096 0.000 0.905 181 V CB 2.058 33.736 31.823 -0.242 0.000 0.997 181 V HN 0.616 nan 8.190 nan 0.000 0.436 182 G N 1.779 110.066 108.800 -0.855 0.000 4.294 182 G HA2 0.359 4.356 3.960 0.061 0.000 0.301 182 G HA3 0.359 4.356 3.960 0.061 0.000 0.301 182 G C 0.505 175.163 174.900 -0.404 0.000 1.321 182 G CA 0.026 44.491 45.100 -1.059 0.000 1.190 182 G HN 0.521 nan 8.290 nan 0.000 0.600 183 V N 0.433 120.250 119.914 -0.161 0.000 2.725 183 V HA 0.003 4.159 4.120 0.061 0.000 0.247 183 V C 1.771 177.849 176.094 -0.028 0.000 1.058 183 V CA 1.721 64.031 62.300 0.017 0.000 1.080 183 V CB 0.338 32.195 31.823 0.057 0.000 0.713 183 V HN 0.625 nan 8.190 nan 0.000 0.465 184 D N 0.255 120.620 120.400 -0.058 0.000 2.559 184 D HA 0.059 4.735 4.640 0.061 0.000 0.234 184 D C 0.248 176.522 176.300 -0.043 0.000 1.226 184 D CA -0.343 53.634 54.000 -0.039 0.000 0.830 184 D CB -0.546 40.238 40.800 -0.026 0.000 1.028 184 D HN 0.558 nan 8.370 nan 0.000 0.492 185 N N -0.203 118.457 118.700 -0.067 0.000 2.413 185 N HA 0.353 5.130 4.740 0.061 0.000 0.266 185 N C 1.365 176.858 175.510 -0.028 0.000 1.238 185 N CA -0.089 52.934 53.050 -0.044 0.000 0.972 185 N CB 0.568 39.022 38.487 -0.055 0.000 1.210 185 N HN -0.111 nan 8.380 nan 0.000 0.547 186 A N -0.321 122.494 122.820 -0.009 0.000 1.948 186 A HA -0.059 4.298 4.320 0.061 0.000 0.220 186 A C 2.012 179.596 177.584 0.000 0.000 1.177 186 A CA 2.050 54.086 52.037 -0.001 0.000 0.636 186 A CB -1.760 17.243 19.000 0.005 0.000 0.815 186 A HN 0.814 nan 8.150 nan 0.000 0.449 187 G N -0.627 108.169 108.800 -0.007 0.000 2.433 187 G HA2 0.012 4.008 3.960 0.061 0.000 0.216 187 G HA3 0.012 4.008 3.960 0.061 0.000 0.216 187 G C 1.807 176.685 174.900 -0.036 0.000 1.186 187 G CA 1.497 46.593 45.100 -0.005 0.000 0.779 187 G HN 0.859 nan 8.290 nan 0.000 0.543 188 A N 0.847 123.612 122.820 -0.092 0.000 1.948 188 A HA -0.093 4.263 4.320 0.061 0.000 0.220 188 A C 2.317 179.852 177.584 -0.083 0.000 1.177 188 A CA 2.137 54.090 52.037 -0.140 0.000 0.636 188 A CB -0.366 18.559 19.000 -0.125 0.000 0.815 188 A HN 0.420 nan 8.150 nan 0.000 0.449 189 K N -0.507 119.871 120.400 -0.038 0.000 2.057 189 K HA 0.006 4.362 4.320 0.061 0.000 0.206 189 K C 2.368 178.978 176.600 0.018 0.000 1.050 189 K CA 1.016 57.295 56.287 -0.012 0.000 0.935 189 K CB -0.329 32.170 32.500 -0.001 0.000 0.715 189 K HN 0.434 nan 8.250 nan 0.000 0.439 190 A N 1.474 124.327 122.820 0.055 0.000 1.902 190 A HA -0.101 4.255 4.320 0.061 0.000 0.217 190 A C 2.448 180.134 177.584 0.169 0.000 1.181 190 A CA 1.972 54.102 52.037 0.155 0.000 0.623 190 A CB -1.232 17.885 19.000 0.194 0.000 0.818 190 A HN 0.423 nan 8.150 nan 0.000 0.443 191 G N -0.417 108.389 108.800 0.010 0.000 2.418 191 G HA2 -0.117 3.879 3.960 0.061 0.000 0.217 191 G HA3 -0.117 3.879 3.960 0.061 0.000 0.217 191 G C 1.476 176.202 174.900 -0.290 0.000 1.158 191 G CA 1.190 46.060 45.100 -0.383 0.000 0.771 191 G HN 0.480 nan 8.290 nan 0.000 0.545 192 L N 0.853 121.986 121.223 -0.151 0.000 2.109 192 L HA 0.083 4.459 4.340 0.061 0.000 0.207 192 L C 2.846 179.684 176.870 -0.053 0.000 1.086 192 L CA 2.219 57.000 54.840 -0.097 0.000 0.760 192 L CB -0.838 41.187 42.059 -0.058 0.000 0.910 192 L HN 0.152 nan 8.230 nan 0.000 0.437 193 T N -0.626 113.922 114.554 -0.009 0.000 2.708 193 T HA -0.229 4.157 4.350 0.061 0.000 0.266 193 T C 1.634 176.352 174.700 0.030 0.000 1.037 193 T CA 1.942 64.056 62.100 0.023 0.000 1.146 193 T CB -0.538 68.370 68.868 0.066 0.000 0.865 193 T HN 0.418 nan 8.240 nan 0.000 0.435 194 F N 1.362 121.260 119.950 -0.086 0.000 2.216 194 F HA -0.035 4.528 4.527 0.061 0.000 0.300 194 F C 1.890 177.615 175.800 -0.126 0.000 1.085 194 F CA 0.667 58.614 58.000 -0.087 0.000 1.326 194 F CB -0.279 38.606 39.000 -0.191 0.000 1.027 194 F HN 0.047 nan 8.300 nan 0.000 0.497 195 L N -0.202 120.954 121.223 -0.112 0.000 2.027 195 L HA -0.107 4.269 4.340 0.061 0.000 0.206 195 L C 2.169 178.961 176.870 -0.130 0.000 1.074 195 L CA 1.598 56.358 54.840 -0.133 0.000 0.745 195 L CB -0.899 41.104 42.059 -0.092 0.000 0.898 195 L HN 0.027 nan 8.230 nan 0.000 0.433 196 V N -0.134 119.721 119.914 -0.098 0.000 2.407 196 V HA -0.271 3.885 4.120 0.061 0.000 0.248 196 V C 2.244 178.281 176.094 -0.095 0.000 1.055 196 V CA 1.843 64.098 62.300 -0.075 0.000 1.049 196 V CB -0.851 30.943 31.823 -0.047 0.000 0.662 196 V HN 0.431 nan 8.190 nan 0.000 0.455 197 D N 0.231 120.550 120.400 -0.135 0.000 2.104 197 D HA -0.140 4.537 4.640 0.061 0.000 0.194 197 D C 2.105 178.318 176.300 -0.145 0.000 0.994 197 D CA 1.218 55.135 54.000 -0.139 0.000 0.830 197 D CB -0.318 40.379 40.800 -0.171 0.000 0.959 197 D HN 0.326 nan 8.370 nan 0.000 0.452 198 L N 0.250 121.340 121.223 -0.223 0.000 2.127 198 L HA -0.154 4.222 4.340 0.061 0.000 0.211 198 L C 2.320 179.179 176.870 -0.018 0.000 1.089 198 L CA 0.727 55.515 54.840 -0.087 0.000 0.757 198 L CB -0.257 41.742 42.059 -0.101 0.000 0.899 198 L HN 0.111 nan 8.230 nan 0.000 0.434 199 I N -0.990 119.548 120.570 -0.054 0.000 2.406 199 I HA -0.185 4.021 4.170 0.061 0.000 0.249 199 I C 2.424 178.508 176.117 -0.055 0.000 1.122 199 I CA 0.697 61.971 61.300 -0.043 0.000 1.431 199 I CB -0.247 37.724 38.000 -0.049 0.000 1.087 199 I HN 0.159 nan 8.210 nan 0.000 0.424 200 K N 0.862 121.225 120.400 -0.063 0.000 2.057 200 K HA -0.048 4.308 4.320 0.061 0.000 0.206 200 K C 1.353 177.900 176.600 -0.088 0.000 1.050 200 K CA 1.031 57.280 56.287 -0.064 0.000 0.935 200 K CB -0.581 31.886 32.500 -0.055 0.000 0.715 200 K HN 0.333 nan 8.250 nan 0.000 0.439 201 N N 1.554 120.184 118.700 -0.117 0.000 2.501 201 N HA -0.027 4.749 4.740 0.061 0.000 0.195 201 N C -0.266 175.046 175.510 -0.329 0.000 1.213 201 N CA 0.198 53.121 53.050 -0.212 0.000 0.864 201 N CB 0.221 38.572 38.487 -0.227 0.000 0.999 201 N HN 0.183 nan 8.380 nan 0.000 0.454 202 K N -0.883 119.407 120.400 -0.184 0.000 3.274 202 K HA -0.200 4.156 4.320 0.061 0.000 0.300 202 K C 0.298 176.833 176.600 -0.107 0.000 1.230 202 K CA 0.646 56.851 56.287 -0.136 0.000 0.884 202 K CB -1.308 31.115 32.500 -0.129 0.000 1.242 202 K HN 0.382 nan 8.250 nan 0.000 0.467 203 H N -0.690 118.375 119.070 -0.008 0.000 2.495 203 H HA 0.166 4.758 4.556 0.061 0.000 0.287 203 H C 0.773 176.117 175.328 0.027 0.000 1.033 203 H CA 1.053 57.110 56.048 0.014 0.000 1.307 203 H CB 0.197 29.969 29.762 0.017 0.000 1.401 203 H HN 0.287 nan 8.280 nan 0.000 0.555 204 M N 0.191 119.855 119.600 0.107 0.000 2.520 204 M HA 0.244 4.761 4.480 0.061 0.000 0.283 204 M C -0.840 175.460 176.300 0.001 0.000 1.237 204 M CA -0.685 54.648 55.300 0.056 0.000 0.885 204 M CB 2.692 35.325 32.600 0.054 0.000 1.727 204 M HN -0.133 nan 8.290 nan 0.000 0.468 205 N N 0.661 119.350 118.700 -0.020 0.000 2.430 205 N HA 0.419 5.196 4.740 0.061 0.000 0.292 205 N C 0.249 175.725 175.510 -0.056 0.000 1.051 205 N CA -0.150 52.880 53.050 -0.033 0.000 0.917 205 N CB 2.006 40.478 38.487 -0.025 0.000 1.164 205 N HN 0.829 nan 8.380 nan 0.000 0.484 206 A N 1.089 123.879 122.820 -0.050 0.000 2.216 206 A HA -0.089 4.267 4.320 0.061 0.000 0.214 206 A C 0.829 178.381 177.584 -0.054 0.000 1.160 206 A CA 0.985 52.989 52.037 -0.056 0.000 0.725 206 A CB 0.006 18.982 19.000 -0.041 0.000 0.784 206 A HN 0.558 nan 8.150 nan 0.000 0.472 207 D N -0.331 120.041 120.400 -0.047 0.000 2.349 207 D HA 0.039 4.716 4.640 0.061 0.000 0.214 207 D C -0.137 176.135 176.300 -0.047 0.000 1.063 207 D CA 0.340 54.316 54.000 -0.039 0.000 0.847 207 D CB 0.065 40.849 40.800 -0.026 0.000 0.933 207 D HN 0.205 nan 8.370 nan 0.000 0.513 208 T N 2.528 117.039 114.554 -0.072 0.000 2.817 208 T HA 0.171 4.558 4.350 0.061 0.000 0.295 208 T C 0.306 174.944 174.700 -0.104 0.000 0.958 208 T CA -0.171 61.877 62.100 -0.086 0.000 1.157 208 T CB 0.924 69.722 68.868 -0.116 0.000 0.898 208 T HN 0.216 nan 8.240 nan 0.000 0.536 209 D N 1.392 121.752 120.400 -0.067 0.000 2.668 209 D HA 0.207 4.883 4.640 0.061 0.000 0.249 209 D C 1.076 177.346 176.300 -0.051 0.000 1.150 209 D CA -0.879 53.093 54.000 -0.048 0.000 1.090 209 D CB 0.027 40.830 40.800 0.004 0.000 1.244 209 D HN 0.310 nan 8.370 nan 0.000 0.636 210 Y N 0.418 120.643 120.300 -0.124 0.000 2.109 210 Y HA -0.179 4.407 4.550 0.061 0.000 0.285 210 Y C 2.695 178.578 175.900 -0.029 0.000 1.131 210 Y CA 3.098 61.130 58.100 -0.114 0.000 1.121 210 Y CB -0.499 37.918 38.460 -0.071 0.000 0.987 210 Y HN 0.438 nan 8.280 nan 0.000 0.495 211 S N 0.215 116.037 115.700 0.203 0.000 2.365 211 S HA -0.278 4.228 4.470 0.061 0.000 0.225 211 S C 2.042 176.665 174.600 0.039 0.000 1.039 211 S CA 1.870 60.150 58.200 0.133 0.000 1.033 211 S CB -1.260 62.009 63.200 0.115 0.000 0.887 211 S HN 0.536 nan 8.310 nan 0.000 0.447 212 I N 2.546 123.126 120.570 0.016 0.000 2.142 212 I HA -0.187 4.020 4.170 0.061 0.000 0.240 212 I C 3.149 179.259 176.117 -0.011 0.000 1.078 212 I CA 1.282 62.583 61.300 0.002 0.000 1.343 212 I CB -0.851 37.144 38.000 -0.008 0.000 1.046 212 I HN 0.442 nan 8.210 nan 0.000 0.405 213 A N 0.278 123.066 122.820 -0.054 0.000 1.908 213 A HA -0.287 4.070 4.320 0.061 0.000 0.218 213 A C 2.307 179.874 177.584 -0.028 0.000 1.181 213 A CA 2.109 54.115 52.037 -0.052 0.000 0.627 213 A CB -0.691 18.238 19.000 -0.119 0.000 0.818 213 A HN 0.527 nan 8.150 nan 0.000 0.445 214 E N -0.266 119.874 120.200 -0.099 0.000 2.072 214 E HA -0.094 4.292 4.350 0.061 0.000 0.191 214 E C 2.159 178.795 176.600 0.060 0.000 0.985 214 E CA 1.004 57.383 56.400 -0.035 0.000 0.801 214 E CB -0.269 29.383 29.700 -0.079 0.000 0.750 214 E HN 0.530 nan 8.360 nan 0.000 0.452 215 A N 1.324 124.169 122.820 0.041 0.000 1.877 215 A HA -0.133 4.223 4.320 0.061 0.000 0.216 215 A C 2.440 180.049 177.584 0.041 0.000 1.186 215 A CA 1.948 54.009 52.037 0.040 0.000 0.620 215 A CB -0.948 18.071 19.000 0.032 0.000 0.822 215 A HN 0.425 nan 8.150 nan 0.000 0.443 216 A N -1.392 121.460 122.820 0.053 0.000 1.908 216 A HA -0.096 4.261 4.320 0.061 0.000 0.218 216 A C 2.078 179.710 177.584 0.080 0.000 1.181 216 A CA 1.783 53.855 52.037 0.060 0.000 0.627 216 A CB -0.692 18.350 19.000 0.071 0.000 0.818 216 A HN 0.686 nan 8.150 nan 0.000 0.445 217 F N 1.052 120.994 119.950 -0.015 0.000 2.163 217 F HA -0.075 4.489 4.527 0.061 0.000 0.297 217 F C 2.065 177.851 175.800 -0.023 0.000 1.094 217 F CA 1.798 59.790 58.000 -0.014 0.000 1.290 217 F CB -0.382 38.603 39.000 -0.025 0.000 1.017 217 F HN 0.285 nan 8.300 nan 0.000 0.483 218 N N 0.084 118.756 118.700 -0.047 0.000 2.244 218 N HA -0.139 4.637 4.740 0.061 0.000 0.183 218 N C 1.228 176.658 175.510 -0.134 0.000 1.016 218 N CA 0.814 53.794 53.050 -0.117 0.000 0.866 218 N CB -0.132 38.353 38.487 -0.002 0.000 0.980 218 N HN 0.325 nan 8.380 nan 0.000 0.430 219 K N 0.338 120.685 120.400 -0.088 0.000 2.487 219 K HA 0.069 4.426 4.320 0.061 0.000 0.192 219 K C 0.809 177.349 176.600 -0.099 0.000 1.027 219 K CA 0.134 56.379 56.287 -0.070 0.000 1.054 219 K CB 0.384 32.865 32.500 -0.032 0.000 0.824 219 K HN 0.189 nan 8.250 nan 0.000 0.510 220 G N 1.965 110.658 108.800 -0.177 0.000 2.160 220 G HA2 -0.302 3.694 3.960 0.061 0.000 0.251 220 G HA3 -0.302 3.694 3.960 0.061 0.000 0.251 220 G C 0.476 175.316 174.900 -0.100 0.000 1.008 220 G CA 0.549 45.537 45.100 -0.187 0.000 0.724 220 G HN 0.476 nan 8.290 nan 0.000 0.514 221 E N -0.977 119.188 120.200 -0.060 0.000 2.170 221 E HA 0.056 4.442 4.350 0.061 0.000 0.191 221 E C 1.190 177.804 176.600 0.023 0.000 0.981 221 E CA 1.100 57.495 56.400 -0.009 0.000 0.830 221 E CB 0.272 29.977 29.700 0.008 0.000 0.775 221 E HN 0.372 nan 8.360 nan 0.000 0.470 222 T N -1.244 113.341 114.554 0.051 0.000 2.887 222 T HA 0.470 4.856 4.350 0.061 0.000 0.288 222 T C 0.409 175.214 174.700 0.175 0.000 1.021 222 T CA -0.152 62.023 62.100 0.124 0.000 1.000 222 T CB 1.761 70.735 68.868 0.176 0.000 1.034 222 T HN 0.011 nan 8.240 nan 0.000 0.467 223 A N 4.081 127.009 122.820 0.180 0.000 2.016 223 A HA 0.392 4.748 4.320 0.061 0.000 0.217 223 A C 0.789 178.607 177.584 0.389 0.000 1.162 223 A CA 0.836 53.004 52.037 0.220 0.000 0.662 223 A CB -0.169 18.914 19.000 0.138 0.000 0.812 223 A HN 0.739 nan 8.150 nan 0.000 0.450 224 M N -2.153 117.638 119.600 0.319 0.000 2.575 224 M HA 0.498 5.014 4.480 0.061 0.000 0.284 224 M C -0.680 175.640 176.300 0.033 0.000 1.253 224 M CA -0.282 55.127 55.300 0.181 0.000 0.861 224 M CB 2.559 35.192 32.600 0.055 0.000 1.733 224 M HN 0.060 nan 8.290 nan 0.000 0.462 225 T N 0.886 115.304 114.554 -0.227 0.000 2.821 225 T HA 0.757 5.144 4.350 0.061 0.000 0.306 225 T C -2.021 172.571 174.700 -0.179 0.000 1.313 225 T CA -0.554 61.424 62.100 -0.203 0.000 1.012 225 T CB 1.408 70.010 68.868 -0.444 0.000 1.298 225 T HN 0.575 nan 8.240 nan 0.000 0.502 226 I N 3.884 124.427 120.570 -0.045 0.000 2.382 226 I HA 0.544 4.750 4.170 0.061 0.000 0.286 226 I C -0.047 176.176 176.117 0.176 0.000 1.002 226 I CA -0.691 60.603 61.300 -0.010 0.000 1.135 226 I CB 1.521 39.445 38.000 -0.126 0.000 1.288 226 I HN 0.485 nan 8.210 nan 0.000 0.448 227 N N 3.057 121.815 118.700 0.097 0.000 3.039 227 N HA 0.588 5.364 4.740 0.061 0.000 0.257 227 N C -0.832 174.552 175.510 -0.209 0.000 1.497 227 N CA -0.387 52.738 53.050 0.126 0.000 0.861 227 N CB 2.476 40.960 38.487 -0.005 0.000 1.479 227 N HN 0.620 nan 8.380 nan 0.000 0.547 228 G N -0.143 108.099 108.800 -0.931 0.000 2.601 228 G HA2 0.470 4.466 3.960 0.061 0.000 0.317 228 G HA3 0.470 4.466 3.960 0.061 0.000 0.317 228 G C -1.977 171.923 174.900 -1.667 0.000 1.246 228 G CA -1.151 42.996 45.100 -1.588 0.000 1.012 228 G HN 0.330 nan 8.290 nan 0.000 0.494 229 P HA -0.092 nan 4.420 nan 0.000 0.221 229 P C 1.172 177.742 177.300 -1.217 0.000 1.145 229 P CA 1.257 63.134 63.100 -2.038 0.000 0.795 229 P CB 0.031 30.959 31.700 -1.287 0.000 0.775 230 W N -0.968 120.056 121.300 -0.460 0.000 2.699 230 W HA 0.276 4.972 4.660 0.059 0.000 0.249 230 W C 1.616 178.080 176.519 -0.093 0.000 1.280 230 W CA 0.686 57.903 57.345 -0.214 0.000 1.345 230 W CB -1.506 27.884 29.460 -0.117 0.000 1.128 230 W HN -0.143 nan 8.180 nan 0.000 0.642 231 A N -0.325 122.228 122.820 -0.445 0.000 2.169 231 A HA 0.133 4.489 4.320 0.061 0.000 0.210 231 A C 1.504 179.123 177.584 0.058 0.000 1.168 231 A CA 0.383 52.378 52.037 -0.071 0.000 0.813 231 A CB -1.042 17.878 19.000 -0.135 0.000 0.861 231 A HN 0.328 nan 8.150 nan 0.000 0.481 232 W N 0.937 122.170 121.300 -0.111 0.000 2.338 232 W HA -0.125 4.571 4.660 0.061 0.000 0.304 232 W C 2.404 178.898 176.519 -0.042 0.000 1.212 232 W CA 0.944 58.235 57.345 -0.091 0.000 1.264 232 W CB -1.615 27.855 29.460 0.016 0.000 1.142 232 W HN 0.319 nan 8.180 nan 0.000 0.512 233 S N 0.107 115.947 115.700 0.233 0.000 2.402 233 S HA -0.232 4.275 4.470 0.061 0.000 0.233 233 S C 1.574 176.239 174.600 0.110 0.000 1.030 233 S CA 1.709 60.005 58.200 0.159 0.000 1.003 233 S CB -0.599 62.679 63.200 0.130 0.000 0.813 233 S HN 0.421 nan 8.310 nan 0.000 0.477 234 N N 0.616 119.376 118.700 0.100 0.000 2.106 234 N HA 0.018 4.795 4.740 0.061 0.000 0.188 234 N C 1.672 177.201 175.510 0.031 0.000 1.029 234 N CA 1.232 54.327 53.050 0.076 0.000 0.848 234 N CB -0.198 38.350 38.487 0.100 0.000 1.007 234 N HN 0.341 nan 8.380 nan 0.000 0.423 235 I N 1.323 121.874 120.570 -0.032 0.000 2.286 235 I HA -0.228 3.979 4.170 0.061 0.000 0.248 235 I C 1.548 177.627 176.117 -0.063 0.000 1.115 235 I CA 0.925 62.139 61.300 -0.143 0.000 1.392 235 I CB -0.346 37.334 38.000 -0.534 0.000 1.065 235 I HN 0.097 nan 8.210 nan 0.000 0.418 236 D N 0.986 121.402 120.400 0.028 0.000 2.116 236 D HA -0.193 4.484 4.640 0.061 0.000 0.193 236 D C 2.255 178.602 176.300 0.079 0.000 0.998 236 D CA 2.369 56.448 54.000 0.132 0.000 0.836 236 D CB -0.436 40.455 40.800 0.151 0.000 0.951 236 D HN 0.424 nan 8.370 nan 0.000 0.449 237 T N -1.238 113.350 114.554 0.057 0.000 3.072 237 T HA -0.079 4.307 4.350 0.061 0.000 0.266 237 T C 1.874 176.590 174.700 0.027 0.000 1.127 237 T CA 1.266 63.391 62.100 0.042 0.000 1.107 237 T CB -0.132 68.762 68.868 0.042 0.000 0.910 237 T HN 0.084 nan 8.240 nan 0.000 0.513 238 S N 2.162 117.872 115.700 0.017 0.000 2.496 238 S HA 0.022 4.528 4.470 0.061 0.000 0.224 238 S C 1.494 176.091 174.600 -0.005 0.000 0.996 238 S CA 0.805 59.003 58.200 -0.004 0.000 0.927 238 S CB -0.598 62.585 63.200 -0.028 0.000 0.774 238 S HN 0.884 nan 8.310 nan 0.000 0.524 239 K N -1.454 118.959 120.400 0.021 0.000 3.587 239 K HA -0.166 4.190 4.320 0.061 0.000 0.294 239 K C -0.309 176.306 176.600 0.025 0.000 1.279 239 K CA 0.970 57.272 56.287 0.025 0.000 1.004 239 K CB -2.705 29.798 32.500 0.005 0.000 1.276 239 K HN 0.293 nan 8.250 nan 0.000 0.459 240 V N 2.373 122.293 119.914 0.008 0.000 2.740 240 V HA 0.002 4.158 4.120 0.061 0.000 0.303 240 V C 0.677 176.807 176.094 0.060 0.000 1.054 240 V CA 0.368 62.649 62.300 -0.031 0.000 1.106 240 V CB 1.008 32.730 31.823 -0.168 0.000 0.957 240 V HN 0.391 nan 8.190 nan 0.000 0.486 241 N N 4.343 123.045 118.700 0.002 0.000 2.421 241 N HA 0.191 4.967 4.740 0.061 0.000 0.260 241 N C -0.735 174.765 175.510 -0.017 0.000 1.173 241 N CA -0.243 52.796 53.050 -0.019 0.000 0.960 241 N CB -0.064 38.387 38.487 -0.060 0.000 1.273 241 N HN 0.565 nan 8.380 nan 0.000 0.497 242 Y N 0.914 121.125 120.300 -0.148 0.000 2.568 242 Y HA 0.920 5.506 4.550 0.060 0.000 0.327 242 Y C 0.375 176.051 175.900 -0.374 0.000 1.163 242 Y CA -1.518 56.468 58.100 -0.189 0.000 1.219 242 Y CB 0.763 39.236 38.460 0.021 0.000 1.308 242 Y HN 0.238 nan 8.280 nan 0.000 0.503 243 G N -0.039 108.380 108.800 -0.635 0.000 2.660 243 G HA2 0.593 4.589 3.960 0.061 0.000 0.294 243 G HA3 0.593 4.589 3.960 0.061 0.000 0.294 243 G C -2.271 172.398 174.900 -0.386 0.000 1.369 243 G CA -1.088 43.546 45.100 -0.777 0.000 0.912 243 G HN 0.686 nan 8.290 nan 0.000 0.479 244 V N 0.208 120.000 119.914 -0.203 0.000 2.588 244 V HA 0.805 4.961 4.120 0.061 0.000 0.304 244 V C 0.168 176.299 176.094 0.061 0.000 1.042 244 V CA -0.430 61.849 62.300 -0.034 0.000 0.877 244 V CB 1.471 33.197 31.823 -0.161 0.000 0.996 244 V HN 0.989 nan 8.190 nan 0.000 0.425 245 T N 2.479 117.104 114.554 0.119 0.000 2.696 245 T HA 0.553 4.939 4.350 0.061 0.000 0.291 245 T C -0.848 173.853 174.700 0.002 0.000 1.095 245 T CA -0.277 61.859 62.100 0.060 0.000 1.026 245 T CB 1.962 70.862 68.868 0.053 0.000 1.390 245 T HN 0.548 nan 8.240 nan 0.000 0.513 246 V N 2.499 122.391 119.914 -0.036 0.000 2.963 246 V HA 0.434 4.591 4.120 0.061 0.000 0.306 246 V C 0.161 176.204 176.094 -0.085 0.000 1.077 246 V CA -0.169 62.100 62.300 -0.052 0.000 1.124 246 V CB 0.193 31.980 31.823 -0.061 0.000 0.987 246 V HN 0.734 nan 8.190 nan 0.000 0.487 247 L N 6.832 128.009 121.223 -0.078 0.000 2.452 247 L HA 0.335 4.712 4.340 0.061 0.000 0.267 247 L C -2.013 174.765 176.870 -0.153 0.000 1.188 247 L CA -1.459 53.312 54.840 -0.116 0.000 0.821 247 L CB 0.414 42.448 42.059 -0.041 0.000 1.102 247 L HN 0.558 nan 8.230 nan 0.000 0.470 248 P HA 0.104 nan 4.420 nan 0.000 0.272 248 P C -0.727 176.542 177.300 -0.051 0.000 1.223 248 P CA -0.447 62.458 63.100 -0.325 0.000 0.784 248 P CB 0.604 31.841 31.700 -0.771 0.000 0.923 249 T N -1.248 113.318 114.554 0.021 0.000 2.874 249 T HA 0.554 4.940 4.350 0.061 0.000 0.281 249 T C -0.817 174.070 174.700 0.312 0.000 0.994 249 T CA -0.420 61.760 62.100 0.132 0.000 1.015 249 T CB 0.335 69.219 68.868 0.027 0.000 1.028 249 T HN 0.199 nan 8.240 nan 0.000 0.523 250 F N 1.697 121.680 119.950 0.055 0.000 2.553 250 F HA 0.478 5.041 4.527 0.060 0.000 0.335 250 F C 0.380 176.110 175.800 -0.115 0.000 1.148 250 F CA -1.298 56.657 58.000 -0.074 0.000 0.963 250 F CB 0.750 39.606 39.000 -0.239 0.000 1.217 250 F HN 0.898 nan 8.300 nan 0.000 0.441 251 K N 4.490 124.551 120.400 -0.566 0.000 3.167 251 K HA -0.181 4.175 4.320 0.061 0.000 0.272 251 K C 0.904 177.353 176.600 -0.251 0.000 1.137 251 K CA 0.763 56.745 56.287 -0.510 0.000 0.800 251 K CB -1.661 30.398 32.500 -0.734 0.000 1.253 251 K HN 1.437 nan 8.250 nan 0.000 0.497 252 G N -0.314 108.395 108.800 -0.153 0.000 2.205 252 G HA2 -0.355 3.642 3.960 0.061 0.000 0.261 252 G HA3 -0.355 3.642 3.960 0.061 0.000 0.261 252 G C -0.050 174.811 174.900 -0.065 0.000 0.980 252 G CA 0.843 45.887 45.100 -0.094 0.000 0.632 252 G HN 0.434 nan 8.290 nan 0.000 0.533 253 Q N 0.623 120.388 119.800 -0.059 0.000 2.266 253 Q HA 0.539 4.916 4.340 0.061 0.000 0.261 253 Q C -2.627 173.380 176.000 0.012 0.000 0.985 253 Q CA -2.188 53.599 55.803 -0.028 0.000 0.873 253 Q CB 1.944 30.662 28.738 -0.034 0.000 1.306 253 Q HN 0.152 nan 8.270 nan 0.000 0.447 254 P HA -0.004 nan 4.420 nan 0.000 0.269 254 P C -0.825 176.490 177.300 0.025 0.000 1.215 254 P CA 0.079 63.183 63.100 0.008 0.000 0.780 254 P CB 0.696 32.382 31.700 -0.023 0.000 0.898 255 S N 1.750 117.483 115.700 0.054 0.000 2.564 255 S HA 0.128 4.634 4.470 0.061 0.000 0.278 255 S C 0.306 174.892 174.600 -0.024 0.000 1.333 255 S CA -0.231 57.998 58.200 0.049 0.000 1.048 255 S CB -0.012 63.277 63.200 0.149 0.000 0.900 255 S HN 0.259 nan 8.310 nan 0.000 0.505 256 K N 3.783 124.127 120.400 -0.095 0.000 2.360 256 K HA 0.247 4.603 4.320 0.061 0.000 0.235 256 K C -2.472 174.079 176.600 -0.082 0.000 1.077 256 K CA -1.720 54.512 56.287 -0.092 0.000 1.035 256 K CB 0.725 33.152 32.500 -0.121 0.000 1.623 256 K HN 0.435 nan 8.250 nan 0.000 0.462 257 P HA 0.067 nan 4.420 nan 0.000 0.274 257 P C -0.410 176.928 177.300 0.063 0.000 1.231 257 P CA -0.369 62.724 63.100 -0.011 0.000 0.790 257 P CB 0.609 32.309 31.700 0.000 0.000 0.951 258 F N 0.760 120.809 119.950 0.165 0.000 2.506 258 F HA 0.108 4.671 4.527 0.060 0.000 0.351 258 F C 0.875 176.813 175.800 0.229 0.000 1.136 258 F CA 0.360 58.494 58.000 0.222 0.000 1.298 258 F CB 0.335 39.510 39.000 0.292 0.000 1.145 258 F HN 0.004 nan 8.300 nan 0.000 0.593 259 V N 1.894 122.099 119.914 0.485 0.000 2.495 259 V HA 0.678 4.834 4.120 0.061 0.000 0.298 259 V C 0.238 176.574 176.094 0.404 0.000 1.031 259 V CA -0.860 61.658 62.300 0.363 0.000 0.871 259 V CB 1.498 33.489 31.823 0.279 0.000 0.988 259 V HN 0.879 nan 8.190 nan 0.000 0.432 260 G N 2.963 111.962 108.800 0.332 0.000 2.417 260 G HA2 0.606 4.603 3.960 0.061 0.000 0.320 260 G HA3 0.606 4.603 3.960 0.061 0.000 0.320 260 G C -1.120 173.895 174.900 0.191 0.000 1.204 260 G CA -0.421 44.869 45.100 0.318 0.000 0.923 260 G HN 0.559 nan 8.290 nan 0.000 0.466 261 V N 3.853 123.915 119.914 0.246 0.000 2.376 261 V HA 0.238 4.395 4.120 0.061 0.000 0.287 261 V C -0.055 176.030 176.094 -0.016 0.000 1.015 261 V CA -0.900 61.399 62.300 -0.002 0.000 0.834 261 V CB 1.365 33.028 31.823 -0.266 0.000 1.001 261 V HN 0.726 nan 8.190 nan 0.000 0.428 262 L N 5.692 126.886 121.223 -0.048 0.000 2.530 262 L HA 0.360 4.737 4.340 0.061 0.000 0.273 262 L C 0.351 177.173 176.870 -0.080 0.000 1.141 262 L CA 1.203 56.008 54.840 -0.060 0.000 0.905 262 L CB 0.195 42.257 42.059 0.006 0.000 1.202 262 L HN 0.715 nan 8.230 nan 0.000 0.473 263 S N 3.657 119.229 115.700 -0.213 0.000 2.607 263 S HA 0.882 5.389 4.470 0.061 0.000 0.303 263 S C -0.455 174.007 174.600 -0.231 0.000 1.086 263 S CA -0.400 57.623 58.200 -0.296 0.000 0.995 263 S CB 1.790 64.631 63.200 -0.598 0.000 1.084 263 S HN 0.885 nan 8.310 nan 0.000 0.507 264 A N 1.463 124.153 122.820 -0.217 0.000 2.267 264 A HA 0.737 5.093 4.320 0.061 0.000 0.315 264 A C 0.321 177.954 177.584 0.081 0.000 1.297 264 A CA -0.592 51.171 52.037 -0.456 0.000 0.865 264 A CB 0.158 18.579 19.000 -0.966 0.000 1.165 264 A HN 0.868 nan 8.150 nan 0.000 0.513 265 G N 1.053 109.984 108.800 0.220 0.000 2.437 265 G HA2 0.595 4.592 3.960 0.061 0.000 0.319 265 G HA3 0.595 4.592 3.960 0.061 0.000 0.319 265 G C -0.544 174.353 174.900 -0.004 0.000 1.158 265 G CA -0.634 44.553 45.100 0.145 0.000 0.899 265 G HN 0.674 nan 8.290 nan 0.000 0.502 266 I N 1.385 121.971 120.570 0.027 0.000 2.378 266 I HA 0.150 4.357 4.170 0.061 0.000 0.291 266 I C -0.130 175.997 176.117 0.016 0.000 0.992 266 I CA -0.981 60.337 61.300 0.030 0.000 1.154 266 I CB 1.729 39.778 38.000 0.081 0.000 1.315 266 I HN 0.333 nan 8.210 nan 0.000 0.448 267 N N 4.214 122.927 118.700 0.022 0.000 2.412 267 N HA 0.026 4.802 4.740 0.061 0.000 0.258 267 N C 0.850 176.362 175.510 0.003 0.000 1.236 267 N CA 0.332 53.415 53.050 0.055 0.000 0.882 267 N CB 1.576 40.065 38.487 0.002 0.000 1.066 267 N HN 0.802 nan 8.380 nan 0.000 0.465 268 A N 3.744 126.560 122.820 -0.008 0.000 2.015 268 A HA -0.027 4.329 4.320 0.061 0.000 0.219 268 A C 1.769 179.328 177.584 -0.042 0.000 1.163 268 A CA 1.676 53.700 52.037 -0.021 0.000 0.646 268 A CB -0.349 18.635 19.000 -0.026 0.000 0.806 268 A HN 0.737 nan 8.150 nan 0.000 0.448 269 A N -0.778 121.998 122.820 -0.073 0.000 2.275 269 A HA 0.357 4.713 4.320 0.061 0.000 0.212 269 A C 1.309 178.853 177.584 -0.067 0.000 1.201 269 A CA 0.646 52.636 52.037 -0.080 0.000 0.843 269 A CB -0.436 18.494 19.000 -0.118 0.000 0.873 269 A HN 0.416 nan 8.150 nan 0.000 0.492 270 S N 1.234 116.901 115.700 -0.056 0.000 2.533 270 S HA 0.279 4.785 4.470 0.061 0.000 0.282 270 S C -1.414 173.169 174.600 -0.028 0.000 1.304 270 S CA -0.872 57.300 58.200 -0.047 0.000 1.063 270 S CB 0.777 63.954 63.200 -0.037 0.000 0.881 270 S HN 0.320 nan 8.310 nan 0.000 0.493 271 P HA 0.197 nan 4.420 nan 0.000 0.262 271 P C -0.409 176.889 177.300 -0.004 0.000 1.304 271 P CA 0.017 63.108 63.100 -0.015 0.000 0.859 271 P CB 0.081 31.769 31.700 -0.019 0.000 1.310 272 N N 0.461 119.159 118.700 -0.004 0.000 2.401 272 N HA 0.122 4.899 4.740 0.061 0.000 0.264 272 N C 1.013 176.535 175.510 0.019 0.000 1.238 272 N CA -0.243 52.813 53.050 0.009 0.000 0.889 272 N CB 0.572 39.059 38.487 0.001 0.000 1.196 272 N HN 0.177 nan 8.380 nan 0.000 0.511 273 K N 1.131 121.544 120.400 0.021 0.000 2.074 273 K HA -0.168 4.188 4.320 0.061 0.000 0.209 273 K C 1.167 177.798 176.600 0.052 0.000 1.048 273 K CA 1.454 57.763 56.287 0.037 0.000 0.926 273 K CB 0.190 32.711 32.500 0.036 0.000 0.713 273 K HN 0.083 nan 8.250 nan 0.000 0.444 274 E N 1.044 121.273 120.200 0.050 0.000 2.110 274 E HA -0.135 4.251 4.350 0.061 0.000 0.193 274 E C 1.944 178.591 176.600 0.079 0.000 0.988 274 E CA 0.904 57.341 56.400 0.061 0.000 0.804 274 E CB -0.182 29.552 29.700 0.056 0.000 0.745 274 E HN 0.212 nan 8.360 nan 0.000 0.458 275 L N 0.033 121.305 121.223 0.082 0.000 2.056 275 L HA -0.145 4.232 4.340 0.061 0.000 0.207 275 L C 2.379 179.273 176.870 0.041 0.000 1.078 275 L CA 1.048 55.959 54.840 0.118 0.000 0.749 275 L CB -0.526 41.607 42.059 0.123 0.000 0.901 275 L HN 0.177 nan 8.230 nan 0.000 0.433 276 A N 0.276 123.109 122.820 0.022 0.000 1.865 276 A HA -0.295 4.062 4.320 0.061 0.000 0.217 276 A C 2.387 179.989 177.584 0.029 0.000 1.191 276 A CA 2.211 54.262 52.037 0.023 0.000 0.623 276 A CB -0.568 18.458 19.000 0.043 0.000 0.826 276 A HN 0.351 nan 8.150 nan 0.000 0.444 277 K N -0.468 119.960 120.400 0.047 0.000 2.103 277 K HA -0.255 4.101 4.320 0.061 0.000 0.207 277 K C 2.002 178.574 176.600 -0.047 0.000 1.048 277 K CA 1.926 58.225 56.287 0.020 0.000 0.930 277 K CB -0.134 32.417 32.500 0.087 0.000 0.716 277 K HN 0.426 nan 8.250 nan 0.000 0.444 278 E N 0.448 120.670 120.200 0.037 0.000 2.031 278 E HA -0.204 4.182 4.350 0.061 0.000 0.193 278 E C 1.730 178.393 176.600 0.106 0.000 0.994 278 E CA 1.476 57.948 56.400 0.121 0.000 0.800 278 E CB -0.521 29.341 29.700 0.269 0.000 0.752 278 E HN 0.356 nan 8.360 nan 0.000 0.447 279 F N 0.784 120.547 119.950 -0.312 0.000 2.046 279 F HA -0.152 4.385 4.527 0.017 0.000 0.297 279 F C 1.959 177.648 175.800 -0.184 0.000 1.123 279 F CA 1.811 59.486 58.000 -0.542 0.000 1.199 279 F CB -0.582 37.891 39.000 -0.879 0.000 0.972 279 F HN 0.071 nan 8.300 nan 0.000 0.474 280 L N -0.055 120.963 121.223 -0.342 0.000 2.042 280 L HA -0.222 4.154 4.340 0.061 0.000 0.210 280 L C 2.451 179.029 176.870 -0.487 0.000 1.076 280 L CA 1.921 56.472 54.840 -0.482 0.000 0.749 280 L CB -0.778 40.952 42.059 -0.550 0.000 0.893 280 L HN 0.234 nan 8.230 nan 0.000 0.432 281 E N -0.403 119.504 120.200 -0.489 0.000 2.170 281 E HA -0.071 4.316 4.350 0.061 0.000 0.191 281 E C 1.245 177.706 176.600 -0.232 0.000 0.981 281 E CA 0.661 56.729 56.400 -0.553 0.000 0.830 281 E CB 0.168 29.423 29.700 -0.742 0.000 0.775 281 E HN 0.513 nan 8.360 nan 0.000 0.470 282 N N -1.063 117.571 118.700 -0.109 0.000 2.184 282 N HA 0.052 4.828 4.740 0.061 0.000 0.206 282 N C 0.423 175.763 175.510 -0.284 0.000 1.151 282 N CA 0.321 53.309 53.050 -0.104 0.000 0.878 282 N CB 0.627 39.094 38.487 -0.033 0.000 1.014 282 N HN 0.164 nan 8.380 nan 0.000 0.512 283 Y N -0.119 120.062 120.300 -0.199 0.000 2.769 283 Y HA 0.213 4.787 4.550 0.039 0.000 0.266 283 Y C 1.843 177.534 175.900 -0.347 0.000 1.091 283 Y CA -0.223 57.744 58.100 -0.221 0.000 1.272 283 Y CB -0.160 38.187 38.460 -0.188 0.000 1.469 283 Y HN -0.131 nan 8.280 nan 0.000 0.475 284 L N 0.275 121.238 121.223 -0.432 0.000 2.034 284 L HA 0.091 4.467 4.340 0.061 0.000 0.203 284 L C 0.890 177.660 176.870 -0.168 0.000 1.074 284 L CA 1.709 56.335 54.840 -0.356 0.000 0.748 284 L CB -0.702 41.089 42.059 -0.447 0.000 0.905 284 L HN 0.119 nan 8.230 nan 0.000 0.439 285 L N 1.643 122.796 121.223 -0.115 0.000 2.697 285 L HA 0.109 4.485 4.340 0.061 0.000 0.239 285 L C -0.125 176.748 176.870 0.005 0.000 1.430 285 L CA 0.093 54.935 54.840 0.003 0.000 1.193 285 L CB -1.593 40.575 42.059 0.183 0.000 1.516 285 L HN 0.496 nan 8.230 nan 0.000 0.439 286 T N -6.473 108.032 114.554 -0.082 0.000 2.883 286 T HA 0.261 4.647 4.350 0.061 0.000 0.296 286 T C 0.643 175.228 174.700 -0.192 0.000 1.117 286 T CA -0.914 61.127 62.100 -0.099 0.000 1.006 286 T CB 1.935 70.733 68.868 -0.117 0.000 1.191 286 T HN -0.017 nan 8.240 nan 0.000 0.508 287 D N 0.658 120.945 120.400 -0.188 0.000 2.149 287 D HA -0.084 4.592 4.640 0.061 0.000 0.198 287 D C 1.609 177.660 176.300 -0.415 0.000 0.990 287 D CA 1.457 55.254 54.000 -0.340 0.000 0.839 287 D CB 0.104 40.844 40.800 -0.099 0.000 0.948 287 D HN 0.703 nan 8.370 nan 0.000 0.460 288 E N 0.330 120.395 120.200 -0.225 0.000 2.046 288 E HA -0.008 4.379 4.350 0.061 0.000 0.190 288 E C 2.249 178.747 176.600 -0.171 0.000 0.982 288 E CA 1.039 57.340 56.400 -0.165 0.000 0.800 288 E CB -0.681 28.965 29.700 -0.090 0.000 0.756 288 E HN 0.270 nan 8.360 nan 0.000 0.449 289 G N 0.871 109.574 108.800 -0.162 0.000 2.418 289 G HA2 -0.233 3.763 3.960 0.061 0.000 0.217 289 G HA3 -0.233 3.763 3.960 0.061 0.000 0.217 289 G C 1.528 176.337 174.900 -0.150 0.000 1.158 289 G CA 0.679 45.705 45.100 -0.124 0.000 0.771 289 G HN 0.137 nan 8.290 nan 0.000 0.545 290 L N -0.036 121.033 121.223 -0.256 0.000 2.156 290 L HA 0.043 4.419 4.340 0.061 0.000 0.208 290 L C 2.660 179.388 176.870 -0.236 0.000 1.095 290 L CA 1.001 55.699 54.840 -0.237 0.000 0.770 290 L CB -0.263 41.623 42.059 -0.289 0.000 0.914 290 L HN 0.308 nan 8.230 nan 0.000 0.439 291 E N 0.370 120.313 120.200 -0.429 0.000 2.347 291 E HA -0.162 4.224 4.350 0.061 0.000 0.196 291 E C 2.010 178.594 176.600 -0.027 0.000 1.008 291 E CA 0.783 57.096 56.400 -0.146 0.000 0.852 291 E CB 0.206 29.814 29.700 -0.153 0.000 0.783 291 E HN 0.473 nan 8.360 nan 0.000 0.505 292 A N -0.081 122.706 122.820 -0.055 0.000 1.984 292 A HA 0.010 4.366 4.320 0.061 0.000 0.214 292 A C 2.156 179.733 177.584 -0.011 0.000 1.173 292 A CA 0.405 52.432 52.037 -0.016 0.000 0.673 292 A CB 0.084 19.080 19.000 -0.007 0.000 0.830 292 A HN 0.170 nan 8.150 nan 0.000 0.453 293 V N 0.441 120.345 119.914 -0.016 0.000 2.379 293 V HA -0.158 3.999 4.120 0.061 0.000 0.243 293 V C 2.309 178.404 176.094 0.001 0.000 1.035 293 V CA 1.988 64.276 62.300 -0.020 0.000 1.035 293 V CB -1.019 30.790 31.823 -0.023 0.000 0.673 293 V HN 0.648 nan 8.190 nan 0.000 0.457 294 N N 0.482 119.212 118.700 0.050 0.000 2.149 294 N HA -0.192 4.585 4.740 0.061 0.000 0.188 294 N C 1.798 177.344 175.510 0.060 0.000 1.019 294 N CA 1.454 54.559 53.050 0.090 0.000 0.857 294 N CB -0.155 38.456 38.487 0.207 0.000 0.997 294 N HN 0.396 nan 8.380 nan 0.000 0.426 295 K N -0.145 120.284 120.400 0.048 0.000 2.097 295 K HA -0.152 4.204 4.320 0.061 0.000 0.206 295 K C 1.356 177.955 176.600 -0.002 0.000 1.049 295 K CA 1.232 57.538 56.287 0.031 0.000 0.933 295 K CB -0.177 32.338 32.500 0.026 0.000 0.717 295 K HN 0.319 nan 8.250 nan 0.000 0.442 296 D N 0.944 121.326 120.400 -0.030 0.000 2.075 296 D HA -0.066 4.610 4.640 0.061 0.000 0.196 296 D C -0.068 176.185 176.300 -0.078 0.000 0.985 296 D CA 1.399 55.351 54.000 -0.080 0.000 0.834 296 D CB 0.361 41.081 40.800 -0.134 0.000 0.987 296 D HN -0.029 nan 8.370 nan 0.000 0.452 297 K N 0.441 120.801 120.400 -0.067 0.000 2.535 297 K HA 0.336 4.693 4.320 0.061 0.000 0.250 297 K C -2.539 174.058 176.600 -0.006 0.000 0.948 297 K CA -1.769 54.491 56.287 -0.045 0.000 0.796 297 K CB 3.029 35.479 32.500 -0.082 0.000 1.216 297 K HN 0.034 nan 8.250 nan 0.000 0.432 298 P HA -0.038 nan 4.420 nan 0.000 0.265 298 P C 0.013 177.335 177.300 0.036 0.000 1.187 298 P CA 0.147 63.277 63.100 0.051 0.000 0.766 298 P CB 0.825 32.571 31.700 0.076 0.000 0.820 299 L N 1.498 122.755 121.223 0.057 0.000 2.416 299 L HA 0.205 4.582 4.340 0.061 0.000 0.216 299 L C 1.739 178.634 176.870 0.042 0.000 1.098 299 L CA 1.201 56.070 54.840 0.049 0.000 0.840 299 L CB -0.566 41.539 42.059 0.078 0.000 0.981 299 L HN 0.774 nan 8.230 nan 0.000 0.462 300 G N 0.001 108.833 108.800 0.054 0.000 2.709 300 G HA2 -0.169 3.827 3.960 0.061 0.000 0.228 300 G HA3 -0.169 3.827 3.960 0.061 0.000 0.228 300 G C -0.227 174.724 174.900 0.085 0.000 1.215 300 G CA -0.276 44.856 45.100 0.053 0.000 1.003 300 G HN 0.425 nan 8.290 nan 0.000 0.584 301 A N 0.020 122.891 122.820 0.086 0.000 2.304 301 A HA 0.865 5.221 4.320 0.061 0.000 0.301 301 A C 0.570 178.211 177.584 0.094 0.000 1.132 301 A CA 0.491 52.583 52.037 0.092 0.000 0.819 301 A CB 1.020 20.080 19.000 0.100 0.000 1.094 301 A HN 2.257 nan 8.150 nan 0.000 0.492 302 V N -1.221 118.762 119.914 0.114 0.000 2.994 302 V HA 0.793 4.950 4.120 0.061 0.000 0.318 302 V C 0.928 177.106 176.094 0.139 0.000 1.085 302 V CA -0.056 62.318 62.300 0.122 0.000 0.998 302 V CB 1.138 33.068 31.823 0.178 0.000 1.063 302 V HN 1.284 nan 8.190 nan 0.000 0.447 303 A N 1.628 124.468 122.820 0.034 0.000 2.072 303 A HA 0.258 4.615 4.320 0.061 0.000 0.216 303 A C 1.096 178.594 177.584 -0.143 0.000 1.156 303 A CA 0.488 52.495 52.037 -0.050 0.000 0.701 303 A CB -0.412 18.434 19.000 -0.256 0.000 0.816 303 A HN 0.928 nan 8.150 nan 0.000 0.458 304 L N 1.239 122.409 121.223 -0.088 0.000 2.456 304 L HA 0.151 4.527 4.340 0.061 0.000 0.277 304 L C 1.085 177.850 176.870 -0.175 0.000 1.124 304 L CA 0.256 55.011 54.840 -0.143 0.000 0.880 304 L CB 0.032 42.077 42.059 -0.022 0.000 1.192 304 L HN 0.286 nan 8.230 nan 0.000 0.463 305 K N 1.711 121.837 120.400 -0.458 0.000 2.034 305 K HA -0.241 4.115 4.320 0.061 0.000 0.214 305 K C 2.052 178.592 176.600 -0.101 0.000 1.051 305 K CA 2.028 58.022 56.287 -0.489 0.000 0.931 305 K CB -0.273 31.907 32.500 -0.535 0.000 0.715 305 K HN 0.902 nan 8.250 nan 0.000 0.446 306 S N 0.507 116.172 115.700 -0.058 0.000 2.365 306 S HA -0.254 4.252 4.470 0.061 0.000 0.225 306 S C 2.115 176.782 174.600 0.111 0.000 1.039 306 S CA 1.377 59.594 58.200 0.028 0.000 1.033 306 S CB -0.733 62.483 63.200 0.027 0.000 0.887 306 S HN 0.377 nan 8.310 nan 0.000 0.447 307 Y N 2.481 122.771 120.300 -0.016 0.000 2.314 307 Y HA 0.118 4.706 4.550 0.064 0.000 0.293 307 Y C 2.464 178.390 175.900 0.043 0.000 1.129 307 Y CA 1.358 59.464 58.100 0.010 0.000 1.201 307 Y CB -0.591 37.871 38.460 0.003 0.000 0.999 307 Y HN 0.400 nan 8.280 nan 0.000 0.541 308 E N 0.814 121.045 120.200 0.052 0.000 2.150 308 E HA -0.190 4.196 4.350 0.061 0.000 0.193 308 E C 1.665 178.279 176.600 0.023 0.000 0.985 308 E CA 1.865 58.293 56.400 0.047 0.000 0.814 308 E CB -0.247 29.630 29.700 0.294 0.000 0.752 308 E HN 0.629 nan 8.360 nan 0.000 0.466 309 E N -0.278 119.955 120.200 0.054 0.000 2.268 309 E HA -0.155 4.231 4.350 0.061 0.000 0.195 309 E C 1.638 178.228 176.600 -0.018 0.000 0.995 309 E CA 0.971 57.396 56.400 0.041 0.000 0.836 309 E CB 0.014 29.748 29.700 0.058 0.000 0.763 309 E HN 0.185 nan 8.360 nan 0.000 0.491 310 E N 0.769 120.925 120.200 -0.074 0.000 2.122 310 E HA -0.008 4.379 4.350 0.061 0.000 0.190 310 E C 1.779 178.277 176.600 -0.171 0.000 0.977 310 E CA 0.509 56.845 56.400 -0.107 0.000 0.820 310 E CB 0.083 29.726 29.700 -0.095 0.000 0.770 310 E HN 0.188 nan 8.360 nan 0.000 0.462 311 L N -0.245 120.816 121.223 -0.270 0.000 2.156 311 L HA 0.059 4.436 4.340 0.061 0.000 0.208 311 L C 2.152 178.967 176.870 -0.092 0.000 1.095 311 L CA 0.800 55.512 54.840 -0.214 0.000 0.770 311 L CB -0.409 41.494 42.059 -0.260 0.000 0.914 311 L HN 0.113 nan 8.230 nan 0.000 0.439 312 A N -0.036 122.746 122.820 -0.063 0.000 2.259 312 A HA -0.165 4.192 4.320 0.061 0.000 0.212 312 A C 2.093 179.654 177.584 -0.039 0.000 1.178 312 A CA 1.055 53.073 52.037 -0.031 0.000 0.734 312 A CB -0.433 18.561 19.000 -0.009 0.000 0.774 312 A HN 0.330 nan 8.150 nan 0.000 0.481 313 K N 0.013 120.385 120.400 -0.048 0.000 2.442 313 K HA -0.075 4.281 4.320 0.061 0.000 0.198 313 K C 0.096 176.662 176.600 -0.057 0.000 1.042 313 K CA 0.463 56.722 56.287 -0.045 0.000 0.958 313 K CB 0.029 32.504 32.500 -0.041 0.000 0.766 313 K HN 0.444 nan 8.250 nan 0.000 0.474 314 D N 0.311 120.675 120.400 -0.060 0.000 2.256 314 D HA 0.064 4.740 4.640 0.061 0.000 0.250 314 D C -1.981 174.264 176.300 -0.092 0.000 1.093 314 D CA -2.487 51.464 54.000 -0.081 0.000 0.882 314 D CB 1.720 42.480 40.800 -0.067 0.000 1.185 314 D HN -0.205 nan 8.370 nan 0.000 0.437 315 P HA -0.073 nan 4.420 nan 0.000 0.215 315 P C 1.128 178.341 177.300 -0.145 0.000 1.157 315 P CA 1.270 64.289 63.100 -0.136 0.000 0.863 315 P CB 0.291 31.883 31.700 -0.180 0.000 0.787 316 R N -0.772 119.571 120.500 -0.261 0.000 2.096 316 R HA -0.080 4.296 4.340 0.061 0.000 0.235 316 R C 2.109 178.390 176.300 -0.031 0.000 1.127 316 R CA 1.138 57.011 56.100 -0.378 0.000 0.968 316 R CB -0.879 28.784 30.300 -1.063 0.000 0.861 316 R HN 0.202 nan 8.270 nan 0.000 0.440 317 I N 0.599 121.193 120.570 0.038 0.000 2.333 317 I HA -0.094 4.113 4.170 0.061 0.000 0.246 317 I C 2.509 178.674 176.117 0.080 0.000 1.106 317 I CA 1.010 62.401 61.300 0.152 0.000 1.411 317 I CB -1.372 36.684 38.000 0.094 0.000 1.082 317 I HN 0.112 nan 8.210 nan 0.000 0.420 318 A N 1.054 123.885 122.820 0.018 0.000 1.933 318 A HA -0.114 4.242 4.320 0.061 0.000 0.218 318 A C 2.546 180.132 177.584 0.003 0.000 1.175 318 A CA 1.987 54.023 52.037 -0.001 0.000 0.628 318 A CB -0.673 18.313 19.000 -0.022 0.000 0.814 318 A HN 0.403 nan 8.150 nan 0.000 0.444 319 A N -1.199 121.628 122.820 0.011 0.000 1.929 319 A HA -0.017 4.339 4.320 0.061 0.000 0.216 319 A C 2.289 179.904 177.584 0.051 0.000 1.176 319 A CA 2.111 54.159 52.037 0.018 0.000 0.628 319 A CB -1.145 17.866 19.000 0.018 0.000 0.816 319 A HN 0.417 nan 8.150 nan 0.000 0.444 320 T N 0.491 115.113 114.554 0.113 0.000 2.652 320 T HA -0.076 4.311 4.350 0.061 0.000 0.267 320 T C 2.248 176.991 174.700 0.072 0.000 1.039 320 T CA 1.778 63.957 62.100 0.132 0.000 1.153 320 T CB -0.501 68.490 68.868 0.204 0.000 0.863 320 T HN 0.587 nan 8.240 nan 0.000 0.428 321 A N 1.085 123.936 122.820 0.052 0.000 1.933 321 A HA -0.143 4.213 4.320 0.061 0.000 0.218 321 A C 2.189 179.734 177.584 -0.065 0.000 1.175 321 A CA 1.968 54.011 52.037 0.009 0.000 0.628 321 A CB -0.611 18.374 19.000 -0.026 0.000 0.814 321 A HN 0.617 nan 8.150 nan 0.000 0.444 322 E N -0.160 120.003 120.200 -0.061 0.000 2.072 322 E HA -0.184 4.202 4.350 0.061 0.000 0.191 322 E C 1.682 178.222 176.600 -0.101 0.000 0.985 322 E CA 1.142 57.486 56.400 -0.093 0.000 0.801 322 E CB -0.087 29.574 29.700 -0.064 0.000 0.750 322 E HN 0.573 nan 8.360 nan 0.000 0.452 323 N N 0.246 118.914 118.700 -0.054 0.000 2.244 323 N HA -0.122 4.654 4.740 0.061 0.000 0.183 323 N C 1.561 177.036 175.510 -0.059 0.000 1.016 323 N CA 1.124 54.148 53.050 -0.042 0.000 0.866 323 N CB -0.192 38.294 38.487 -0.001 0.000 0.980 323 N HN 0.196 nan 8.380 nan 0.000 0.430 324 A N 1.071 123.857 122.820 -0.057 0.000 1.897 324 A HA 0.103 4.459 4.320 0.061 0.000 0.215 324 A C 2.354 179.733 177.584 -0.341 0.000 1.181 324 A CA 1.624 53.631 52.037 -0.051 0.000 0.620 324 A CB -0.743 18.322 19.000 0.109 0.000 0.821 324 A HN 0.277 nan 8.150 nan 0.000 0.443 325 A N -0.219 122.233 122.820 -0.614 0.000 1.978 325 A HA -0.155 4.201 4.320 0.061 0.000 0.220 325 A C 2.002 179.266 177.584 -0.533 0.000 1.170 325 A CA 1.846 53.250 52.037 -1.054 0.000 0.636 325 A CB -0.341 18.225 19.000 -0.724 0.000 0.810 325 A HN 0.556 nan 8.150 nan 0.000 0.448 326 K N -0.593 119.635 120.400 -0.287 0.000 2.367 326 K HA 0.173 4.529 4.320 0.061 0.000 0.194 326 K C 1.188 177.736 176.600 -0.086 0.000 1.027 326 K CA 0.211 56.406 56.287 -0.154 0.000 1.075 326 K CB 0.251 32.688 32.500 -0.106 0.000 0.845 326 K HN 0.411 nan 8.250 nan 0.000 0.529 327 G N 1.134 109.888 108.800 -0.077 0.000 2.588 327 G HA2 0.036 4.033 3.960 0.061 0.000 0.278 327 G HA3 0.036 4.033 3.960 0.061 0.000 0.278 327 G C -0.958 173.991 174.900 0.082 0.000 1.307 327 G CA -0.380 44.728 45.100 0.013 0.000 1.016 327 G HN 0.093 nan 8.290 nan 0.000 0.503 328 E N -1.020 119.266 120.200 0.145 0.000 2.195 328 E HA 0.342 4.728 4.350 0.061 0.000 0.271 328 E C -0.375 176.410 176.600 0.310 0.000 0.923 328 E CA -0.647 55.886 56.400 0.220 0.000 0.790 328 E CB 1.429 31.280 29.700 0.251 0.000 1.155 328 E HN 0.254 nan 8.360 nan 0.000 0.402 329 I N 4.942 125.659 120.570 0.245 0.000 2.436 329 I HA 0.040 4.246 4.170 0.061 0.000 0.289 329 I C 0.819 177.137 176.117 0.335 0.000 1.083 329 I CA 0.044 61.496 61.300 0.254 0.000 1.372 329 I CB 0.462 38.524 38.000 0.104 0.000 1.408 329 I HN 0.565 nan 8.210 nan 0.000 0.516 330 M N 9.347 129.218 119.600 0.452 0.000 2.226 330 M HA -0.009 4.507 4.480 0.061 0.000 0.352 330 M C -1.856 174.484 176.300 0.067 0.000 1.226 330 M CA -0.907 54.503 55.300 0.185 0.000 0.943 330 M CB -0.182 32.491 32.600 0.122 0.000 1.805 330 M HN 0.280 nan 8.290 nan 0.000 0.465 331 P HA -0.132 nan 4.420 nan 0.000 0.253 331 P C -0.376 176.863 177.300 -0.101 0.000 1.170 331 P CA 0.821 63.844 63.100 -0.128 0.000 0.806 331 P CB -0.102 31.473 31.700 -0.207 0.000 0.775 332 N N 3.368 122.043 118.700 -0.041 0.000 2.270 332 N HA -0.077 4.699 4.740 0.061 0.000 0.181 332 N C 1.085 176.574 175.510 -0.034 0.000 1.016 332 N CA -0.035 53.017 53.050 0.003 0.000 0.870 332 N CB -0.090 38.480 38.487 0.139 0.000 0.979 332 N HN 0.432 nan 8.380 nan 0.000 0.431 333 I N -0.851 119.667 120.570 -0.087 0.000 2.993 333 I HA 0.110 4.316 4.170 0.061 0.000 0.286 333 I C -1.532 174.503 176.117 -0.138 0.000 1.215 333 I CA -1.331 59.909 61.300 -0.099 0.000 1.393 333 I CB 0.138 37.983 38.000 -0.258 0.000 1.371 333 I HN -0.079 nan 8.210 nan 0.000 0.602 334 P HA -0.110 nan 4.420 nan 0.000 0.229 334 P C 0.984 178.248 177.300 -0.060 0.000 1.160 334 P CA 1.185 64.248 63.100 -0.062 0.000 0.777 334 P CB 0.142 31.823 31.700 -0.032 0.000 0.814 335 Q N -0.078 119.640 119.800 -0.136 0.000 2.515 335 Q HA -0.026 4.351 4.340 0.061 0.000 0.212 335 Q C 2.260 178.275 176.000 0.025 0.000 0.970 335 Q CA 0.734 56.490 55.803 -0.078 0.000 0.941 335 Q CB -1.025 27.620 28.738 -0.154 0.000 0.998 335 Q HN 0.425 nan 8.270 nan 0.000 0.518 336 M N -1.980 117.603 119.600 -0.028 0.000 2.089 336 M HA -0.231 4.285 4.480 0.061 0.000 0.257 336 M C 1.829 178.326 176.300 0.328 0.000 1.071 336 M CA 1.998 57.376 55.300 0.131 0.000 1.096 336 M CB -0.780 31.909 32.600 0.148 0.000 1.330 336 M HN -0.033 nan 8.290 nan 0.000 0.403 337 S N 1.548 117.430 115.700 0.304 0.000 2.368 337 S HA -0.198 4.308 4.470 0.061 0.000 0.226 337 S C 2.344 177.121 174.600 0.295 0.000 1.044 337 S CA 1.920 60.327 58.200 0.343 0.000 1.062 337 S CB -0.850 62.420 63.200 0.118 0.000 0.931 337 S HN 0.705 nan 8.310 nan 0.000 0.440 338 A N 1.199 124.116 122.820 0.160 0.000 1.873 338 A HA -0.160 4.197 4.320 0.061 0.000 0.218 338 A C 1.902 179.599 177.584 0.189 0.000 1.193 338 A CA 1.937 54.047 52.037 0.121 0.000 0.629 338 A CB -1.110 17.963 19.000 0.120 0.000 0.826 338 A HN 0.509 nan 8.150 nan 0.000 0.447 339 F N -0.602 119.377 119.950 0.047 0.000 2.063 339 F HA -0.293 4.271 4.527 0.062 0.000 0.298 339 F C 2.057 177.768 175.800 -0.147 0.000 1.109 339 F CA 2.318 60.218 58.000 -0.167 0.000 1.212 339 F CB -0.585 38.199 39.000 -0.359 0.000 0.973 339 F HN 0.417 nan 8.300 nan 0.000 0.480 340 W N -1.024 120.339 121.300 0.106 0.000 2.335 340 W HA -0.241 4.455 4.660 0.059 0.000 0.311 340 W C 2.415 178.930 176.519 -0.006 0.000 1.213 340 W CA 1.451 58.793 57.345 -0.004 0.000 1.274 340 W CB -1.222 28.324 29.460 0.143 0.000 1.148 340 W HN 0.071 nan 8.180 nan 0.000 0.498 341 Y N 0.186 120.572 120.300 0.144 0.000 2.145 341 Y HA -0.239 4.347 4.550 0.060 0.000 0.286 341 Y C 2.506 178.400 175.900 -0.011 0.000 1.145 341 Y CA 1.674 59.817 58.100 0.072 0.000 1.148 341 Y CB -1.459 37.045 38.460 0.074 0.000 0.981 341 Y HN -0.047 nan 8.280 nan 0.000 0.507 342 A N -0.514 122.366 122.820 0.099 0.000 1.877 342 A HA -0.160 4.197 4.320 0.061 0.000 0.216 342 A C 2.417 179.942 177.584 -0.099 0.000 1.186 342 A CA 2.193 54.219 52.037 -0.018 0.000 0.620 342 A CB -1.243 17.719 19.000 -0.063 0.000 0.822 342 A HN 0.241 nan 8.150 nan 0.000 0.443 343 V N 0.046 119.803 119.914 -0.262 0.000 2.358 343 V HA -0.226 3.930 4.120 0.061 0.000 0.246 343 V C 2.619 178.683 176.094 -0.051 0.000 1.047 343 V CA 2.142 64.306 62.300 -0.226 0.000 1.035 343 V CB -0.875 30.638 31.823 -0.517 0.000 0.658 343 V HN 0.665 nan 8.190 nan 0.000 0.452 344 R N 0.119 120.612 120.500 -0.012 0.000 2.080 344 R HA -0.200 4.176 4.340 0.061 0.000 0.236 344 R C 2.381 178.695 176.300 0.023 0.000 1.137 344 R CA 2.335 58.462 56.100 0.045 0.000 0.943 344 R CB -0.605 29.715 30.300 0.034 0.000 0.846 344 R HN 0.517 nan 8.270 nan 0.000 0.431 345 T N 0.794 115.354 114.554 0.010 0.000 2.684 345 T HA -0.163 4.223 4.350 0.061 0.000 0.267 345 T C 1.815 176.522 174.700 0.011 0.000 1.036 345 T CA 1.495 63.603 62.100 0.013 0.000 1.148 345 T CB -0.412 68.471 68.868 0.024 0.000 0.863 345 T HN 0.510 nan 8.240 nan 0.000 0.436 346 A N 1.182 124.005 122.820 0.005 0.000 1.859 346 A HA -0.117 4.239 4.320 0.061 0.000 0.217 346 A C 2.607 180.198 177.584 0.012 0.000 1.198 346 A CA 1.940 53.980 52.037 0.005 0.000 0.629 346 A CB -1.249 17.750 19.000 -0.003 0.000 0.830 346 A HN 0.345 nan 8.150 nan 0.000 0.446 347 V N 0.338 120.267 119.914 0.026 0.000 2.324 347 V HA -0.316 3.840 4.120 0.061 0.000 0.250 347 V C 2.433 178.538 176.094 0.017 0.000 1.060 347 V CA 2.183 64.502 62.300 0.032 0.000 1.042 347 V CB -0.819 31.046 31.823 0.071 0.000 0.650 347 V HN 0.566 nan 8.190 nan 0.000 0.450 348 I N 0.384 120.964 120.570 0.018 0.000 2.202 348 I HA -0.192 4.014 4.170 0.061 0.000 0.242 348 I C 2.344 178.461 176.117 0.000 0.000 1.091 348 I CA 1.487 62.791 61.300 0.007 0.000 1.368 348 I CB -0.538 37.466 38.000 0.007 0.000 1.058 348 I HN 0.356 nan 8.210 nan 0.000 0.410 349 N N 1.224 119.925 118.700 0.002 0.000 2.244 349 N HA -0.091 4.685 4.740 0.061 0.000 0.183 349 N C 1.858 177.366 175.510 -0.003 0.000 1.016 349 N CA 1.458 54.508 53.050 -0.000 0.000 0.866 349 N CB -0.336 38.153 38.487 0.003 0.000 0.980 349 N HN 0.340 nan 8.380 nan 0.000 0.430 350 A N 0.907 123.725 122.820 -0.003 0.000 1.930 350 A HA 0.106 4.462 4.320 0.061 0.000 0.217 350 A C 2.316 179.892 177.584 -0.014 0.000 1.175 350 A CA 1.668 53.700 52.037 -0.007 0.000 0.627 350 A CB -0.656 18.340 19.000 -0.007 0.000 0.815 350 A HN 0.293 nan 8.150 nan 0.000 0.443 351 A N 0.099 122.910 122.820 -0.015 0.000 1.969 351 A HA 0.033 4.389 4.320 0.061 0.000 0.218 351 A C 1.967 179.538 177.584 -0.022 0.000 1.169 351 A CA 1.733 53.756 52.037 -0.023 0.000 0.635 351 A CB -0.570 18.414 19.000 -0.026 0.000 0.810 351 A HN 0.994 nan 8.150 nan 0.000 0.445 352 S N -1.627 114.063 115.700 -0.017 0.000 2.506 352 S HA 0.436 4.943 4.470 0.061 0.000 0.245 352 S C 1.182 175.775 174.600 -0.012 0.000 1.088 352 S CA 0.606 58.797 58.200 -0.015 0.000 1.099 352 S CB -0.448 62.745 63.200 -0.012 0.000 0.805 352 S HN 1.667 nan 8.310 nan 0.000 0.461 353 G N 2.359 111.151 108.800 -0.013 0.000 2.243 353 G HA2 -0.446 3.551 3.960 0.061 0.000 0.276 353 G HA3 -0.446 3.551 3.960 0.061 0.000 0.276 353 G C 0.996 175.892 174.900 -0.007 0.000 0.997 353 G CA 0.955 46.049 45.100 -0.011 0.000 0.693 353 G HN 0.624 nan 8.290 nan 0.000 0.529 354 R N -0.447 120.049 120.500 -0.006 0.000 2.127 354 R HA 0.004 4.380 4.340 0.061 0.000 0.238 354 R C 1.107 177.406 176.300 -0.001 0.000 1.134 354 R CA 1.844 57.943 56.100 -0.003 0.000 0.975 354 R CB -0.019 30.280 30.300 -0.001 0.000 0.865 354 R HN 0.642 nan 8.270 nan 0.000 0.447 355 Q N -1.358 118.441 119.800 -0.002 0.000 2.565 355 Q HA 0.205 4.582 4.340 0.061 0.000 0.294 355 Q C -1.174 174.825 176.000 -0.003 0.000 1.005 355 Q CA -0.732 55.071 55.803 -0.001 0.000 0.771 355 Q CB 2.320 31.058 28.738 0.001 0.000 1.486 355 Q HN 0.142 nan 8.270 nan 0.000 0.422 356 T N -2.691 111.862 114.554 -0.002 0.000 2.902 356 T HA 0.285 4.672 4.350 0.061 0.000 0.280 356 T C 1.265 175.964 174.700 -0.002 0.000 0.992 356 T CA -0.693 61.406 62.100 -0.002 0.000 1.015 356 T CB 0.793 69.661 68.868 -0.000 0.000 1.044 356 T HN 0.322 nan 8.240 nan 0.000 0.520 357 V N 1.279 121.191 119.914 -0.003 0.000 2.380 357 V HA -0.205 3.951 4.120 0.061 0.000 0.251 357 V C 2.376 178.469 176.094 -0.003 0.000 1.063 357 V CA 2.147 64.445 62.300 -0.004 0.000 1.055 357 V CB -0.832 30.990 31.823 -0.002 0.000 0.657 357 V HN 0.877 nan 8.190 nan 0.000 0.455 358 D N -0.139 120.261 120.400 -0.000 0.000 2.077 358 D HA -0.150 4.526 4.640 0.061 0.000 0.196 358 D C 2.143 178.443 176.300 -0.001 0.000 0.986 358 D CA 1.471 55.470 54.000 -0.000 0.000 0.829 358 D CB -0.156 40.645 40.800 0.002 0.000 0.983 358 D HN 0.580 nan 8.370 nan 0.000 0.453 359 E N 1.363 121.563 120.200 0.000 0.000 2.023 359 E HA -0.172 4.215 4.350 0.061 0.000 0.196 359 E C 2.232 178.833 176.600 0.000 0.000 1.003 359 E CA 1.153 57.554 56.400 0.001 0.000 0.809 359 E CB -0.162 29.539 29.700 0.002 0.000 0.755 359 E HN 0.169 nan 8.360 nan 0.000 0.449 360 A N 1.489 124.309 122.820 -0.000 0.000 1.859 360 A HA -0.229 4.128 4.320 0.061 0.000 0.217 360 A C 2.287 179.870 177.584 -0.003 0.000 1.198 360 A CA 1.565 53.601 52.037 -0.000 0.000 0.629 360 A CB -0.971 18.029 19.000 -0.000 0.000 0.830 360 A HN 0.168 nan 8.150 nan 0.000 0.446 361 L N -1.028 120.193 121.223 -0.004 0.000 2.083 361 L HA -0.207 4.170 4.340 0.061 0.000 0.209 361 L C 2.685 179.549 176.870 -0.009 0.000 1.083 361 L CA 1.955 56.791 54.840 -0.007 0.000 0.752 361 L CB -0.386 41.669 42.059 -0.008 0.000 0.899 361 L HN 0.494 nan 8.230 nan 0.000 0.433 362 K N 0.293 120.689 120.400 -0.006 0.000 2.057 362 K HA -0.202 4.154 4.320 0.061 0.000 0.207 362 K C 1.534 178.132 176.600 -0.003 0.000 1.049 362 K CA 1.862 58.146 56.287 -0.005 0.000 0.931 362 K CB 0.038 32.537 32.500 -0.001 0.000 0.714 362 K HN 0.209 nan 8.250 nan 0.000 0.440 363 D N 0.020 120.419 120.400 -0.001 0.000 2.178 363 D HA -0.112 4.564 4.640 0.061 0.000 0.201 363 D C 1.606 177.905 176.300 -0.001 0.000 0.980 363 D CA 1.188 55.189 54.000 0.002 0.000 0.842 363 D CB 0.004 40.808 40.800 0.006 0.000 0.948 363 D HN 0.352 nan 8.370 nan 0.000 0.472 364 A N 0.267 123.081 122.820 -0.011 0.000 1.968 364 A HA -0.181 4.176 4.320 0.061 0.000 0.217 364 A C 2.096 179.663 177.584 -0.030 0.000 1.169 364 A CA 1.294 53.315 52.037 -0.027 0.000 0.638 364 A CB -0.482 18.489 19.000 -0.047 0.000 0.812 364 A HN 0.117 nan 8.150 nan 0.000 0.446 365 Q N -0.080 119.706 119.800 -0.023 0.000 2.084 365 Q HA -0.111 4.265 4.340 0.061 0.000 0.202 365 Q C 1.985 177.980 176.000 -0.008 0.000 0.978 365 Q CA 2.614 58.402 55.803 -0.024 0.000 0.844 365 Q CB -0.803 27.922 28.738 -0.021 0.000 0.898 365 Q HN 0.563 nan 8.270 nan 0.000 0.426 366 T N -0.063 114.492 114.554 0.002 0.000 2.701 366 T HA -0.124 4.262 4.350 0.061 0.000 0.263 366 T C 1.732 176.444 174.700 0.019 0.000 1.040 366 T CA 1.347 63.454 62.100 0.013 0.000 1.147 366 T CB -0.326 68.550 68.868 0.013 0.000 0.865 366 T HN 0.288 nan 8.240 nan 0.000 0.426 367 R N 0.366 120.875 120.500 0.016 0.000 2.154 367 R HA -0.073 4.303 4.340 0.061 0.000 0.248 367 R C 2.131 178.452 176.300 0.036 0.000 1.155 367 R CA 1.371 57.486 56.100 0.024 0.000 0.979 367 R CB -0.413 29.900 30.300 0.023 0.000 0.869 367 R HN 0.471 nan 8.270 nan 0.000 0.452 368 I N -1.122 119.467 120.570 0.032 0.000 2.585 368 I HA -0.121 4.086 4.170 0.061 0.000 0.254 368 I C 2.079 178.256 176.117 0.100 0.000 1.129 368 I CA 1.118 62.457 61.300 0.065 0.000 1.455 368 I CB -0.185 37.813 38.000 -0.002 0.000 1.111 368 I HN 0.252 nan 8.210 nan 0.000 0.433 369 T N -1.620 112.972 114.554 0.063 0.000 2.995 369 T HA 0.027 4.414 4.350 0.061 0.000 0.269 369 T C 1.233 175.979 174.700 0.076 0.000 1.091 369 T CA 0.193 62.340 62.100 0.078 0.000 1.128 369 T CB -0.144 68.754 68.868 0.050 0.000 0.891 369 T HN 0.004 nan 8.240 nan 0.000 0.492 370 K N 0.000 120.436 120.400 0.060 0.000 2.780 370 K HA 0.000 4.356 4.320 0.061 0.000 0.191 370 K CA 0.000 56.316 56.287 0.048 0.000 0.838 370 K CB 0.000 32.522 32.500 0.037 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543