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 3kzw_1_J DATA FIRST_RESID -2 DATA SEQUENCE SNAMNFKLNN TLSNEINTLI IGIPEHLNQL ERISFNHIDI TESLERLKHQ DATA SEQUENCE HIIGSKVGKI YTTAFDVQDQ TYRLITVGLG NLKTRSYQDM LKIWGHLFQY DATA SEQUENCE IKSEHIEDTY LLMDSFISKY DQLSDVLMAC GIQSERATYE FDHYKSSKKA DATA SEQUENCE PFKTNLNLIS ESLIELDFIH EGISIGQSIN LARDFSNMPP NVLTPQTFAE DATA SEQUENCE DIVNHFKNTK VKVDVKDYDT LVSEGFGLLQ AVGKGSKHKP RLVTITYNGK DATA SEQUENCE DKDEAPIALV GKGITYDSGG YSIKTKNGMA TMKFDMCGAA NVVGIIEAAS DATA SEQUENCE RLQLPVNIVG VLACAENMIN EASMKPDDVF TALSGETVEV MNTDAEGRLV DATA SEQUENCE LADAVFYANQ YQPSVIMDFA TLTGAAIVAL GDDKAAAFES NSKVILNDIL DATA SEQUENCE QISSEVDEMV FELPITATER ASIKHSDIAD LVNHTNGQGK ALFAASFVTH DATA SEQUENCE FSGQTPHIHF DIAGPATTNK ASYNGPKGPT GFMIPTIVQW LKQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.579 174.600 -0.036 0.000 1.055 -2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 -2 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 -1 N N 1.647 120.325 118.700 -0.037 0.000 2.503 -1 N HA 0.547 5.288 4.740 0.001 0.000 0.267 -1 N C 1.072 176.531 175.510 -0.085 0.000 1.214 -1 N CA 0.346 53.373 53.050 -0.038 0.000 0.959 -1 N CB 0.992 39.477 38.487 -0.003 0.000 1.142 -1 N HN 0.695 nan 8.380 nan 0.000 0.455 0 A N 1.546 124.301 122.820 -0.107 0.000 1.930 0 A HA 0.075 4.396 4.320 0.001 0.000 0.215 0 A C 0.444 177.887 177.584 -0.235 0.000 1.176 0 A CA 1.072 52.997 52.037 -0.187 0.000 0.632 0 A CB -0.035 18.861 19.000 -0.174 0.000 0.819 0 A HN 0.524 nan 8.150 nan 0.000 0.445 1 M N -0.548 118.929 119.600 -0.204 0.000 2.528 1 M HA 0.342 4.822 4.480 0.001 0.000 0.321 1 M C -1.280 174.896 176.300 -0.207 0.000 1.153 1 M CA -0.667 54.450 55.300 -0.306 0.000 0.951 1 M CB 1.260 33.533 32.600 -0.546 0.000 1.705 1 M HN 0.186 nan 8.290 nan 0.000 0.451 2 N N 2.020 120.566 118.700 -0.257 0.000 2.558 2 N HA 0.416 5.156 4.740 0.001 0.000 0.242 2 N C -1.889 173.525 175.510 -0.160 0.000 0.979 2 N CA -0.145 52.839 53.050 -0.109 0.000 0.931 2 N CB 0.304 38.752 38.487 -0.064 0.000 1.122 2 N HN 0.352 nan 8.380 nan 0.000 0.508 3 F N 2.452 122.412 119.950 0.016 0.000 2.424 3 F HA 0.369 4.896 4.527 -0.000 0.000 0.356 3 F C 0.834 176.659 175.800 0.042 0.000 1.110 3 F CA -0.231 57.776 58.000 0.011 0.000 1.161 3 F CB 0.921 39.892 39.000 -0.049 0.000 1.115 3 F HN 0.089 nan 8.300 nan 0.000 0.507 4 K N 3.693 124.202 120.400 0.180 0.000 2.324 4 K HA 0.574 4.894 4.320 0.001 0.000 0.253 4 K C -1.553 175.140 176.600 0.155 0.000 0.932 4 K CA -1.094 55.281 56.287 0.147 0.000 0.799 4 K CB 2.620 35.182 32.500 0.103 0.000 1.154 4 K HN 0.375 nan 8.250 nan 0.000 0.425 5 L N 3.393 124.696 121.223 0.134 0.000 2.276 5 L HA 0.295 4.635 4.340 0.001 0.000 0.286 5 L C -0.759 176.182 176.870 0.118 0.000 1.024 5 L CA 0.263 55.179 54.840 0.126 0.000 0.826 5 L CB 0.339 42.458 42.059 0.100 0.000 1.211 5 L HN 0.710 nan 8.230 nan 0.000 0.422 6 N N 2.406 121.187 118.700 0.136 0.000 2.714 6 N HA -0.276 4.464 4.740 0.001 0.000 0.252 6 N C -0.261 175.317 175.510 0.112 0.000 1.014 6 N CA 0.755 53.880 53.050 0.124 0.000 0.735 6 N CB -1.023 37.521 38.487 0.095 0.000 0.924 6 N HN 0.722 nan 8.380 nan 0.000 0.540 7 N N -0.606 118.172 118.700 0.129 0.000 2.332 7 N HA 0.215 4.956 4.740 0.001 0.000 0.285 7 N C -0.076 175.504 175.510 0.117 0.000 1.292 7 N CA 0.120 53.236 53.050 0.110 0.000 0.947 7 N CB 0.354 38.903 38.487 0.103 0.000 1.084 7 N HN 0.046 nan 8.380 nan 0.000 0.529 8 T N 1.486 116.101 114.554 0.102 0.000 2.793 8 T HA 0.094 4.445 4.350 0.001 0.000 0.289 8 T C -0.021 174.768 174.700 0.150 0.000 0.956 8 T CA -0.043 62.116 62.100 0.100 0.000 1.177 8 T CB -0.445 68.469 68.868 0.077 0.000 0.897 8 T HN 0.156 nan 8.240 nan 0.000 0.533 9 L N 4.173 125.488 121.223 0.154 0.000 2.505 9 L HA 0.183 4.524 4.340 0.001 0.000 0.279 9 L C 1.000 178.004 176.870 0.224 0.000 1.211 9 L CA 0.225 55.203 54.840 0.229 0.000 1.059 9 L CB -0.336 41.789 42.059 0.111 0.000 1.340 9 L HN 0.540 nan 8.230 nan 0.000 0.447 10 S N 1.075 116.923 115.700 0.245 0.000 2.562 10 S HA 0.160 4.630 4.470 0.001 0.000 0.275 10 S C 1.277 176.006 174.600 0.216 0.000 1.281 10 S CA -0.619 57.685 58.200 0.174 0.000 1.045 10 S CB 0.616 63.882 63.200 0.110 0.000 0.962 10 S HN 0.602 nan 8.310 nan 0.000 0.503 11 N N 2.135 120.927 118.700 0.154 0.000 2.521 11 N HA -0.005 4.736 4.740 0.001 0.000 0.188 11 N C 0.901 176.464 175.510 0.088 0.000 1.146 11 N CA 0.338 53.475 53.050 0.144 0.000 0.893 11 N CB 0.025 38.570 38.487 0.096 0.000 0.975 11 N HN 0.634 nan 8.380 nan 0.000 0.451 12 E N -0.259 119.983 120.200 0.071 0.000 2.502 12 E HA 0.213 4.563 4.350 0.001 0.000 0.194 12 E C -0.279 176.327 176.600 0.010 0.000 1.062 12 E CA 0.099 56.516 56.400 0.029 0.000 0.867 12 E CB 0.141 29.854 29.700 0.021 0.000 0.888 12 E HN 0.326 nan 8.360 nan 0.000 0.510 13 I N 1.934 122.523 120.570 0.032 0.000 2.362 13 I HA 0.212 4.382 4.170 0.001 0.000 0.289 13 I C 0.056 176.231 176.117 0.098 0.000 0.994 13 I CA -0.597 60.686 61.300 -0.028 0.000 1.158 13 I CB 1.315 39.138 38.000 -0.295 0.000 1.315 13 I HN -0.045 nan 8.210 nan 0.000 0.451 14 N N 3.064 121.786 118.700 0.036 0.000 2.365 14 N HA 0.125 4.865 4.740 0.001 0.000 0.257 14 N C -0.685 174.935 175.510 0.182 0.000 1.287 14 N CA -0.395 52.624 53.050 -0.051 0.000 0.882 14 N CB 0.732 39.083 38.487 -0.226 0.000 1.250 14 N HN 0.353 nan 8.380 nan 0.000 0.507 15 T N 0.848 115.558 114.554 0.261 0.000 2.841 15 T HA 0.577 4.928 4.350 0.001 0.000 0.283 15 T C -1.109 173.742 174.700 0.252 0.000 1.000 15 T CA -0.564 61.673 62.100 0.228 0.000 0.977 15 T CB 2.133 71.071 68.868 0.116 0.000 0.979 15 T HN 0.158 nan 8.240 nan 0.000 0.446 16 L N 3.351 124.678 121.223 0.174 0.000 2.436 16 L HA 0.700 5.040 4.340 0.001 0.000 0.268 16 L C -1.662 175.218 176.870 0.016 0.000 0.974 16 L CA -0.635 54.229 54.840 0.039 0.000 0.826 16 L CB 1.405 43.342 42.059 -0.205 0.000 1.291 16 L HN 0.675 nan 8.230 nan 0.000 0.406 17 I N 6.094 126.696 120.570 0.053 0.000 2.389 17 I HA 0.509 4.679 4.170 0.001 0.000 0.288 17 I C -0.737 175.439 176.117 0.098 0.000 0.999 17 I CA -0.347 61.007 61.300 0.090 0.000 1.129 17 I CB 1.527 39.630 38.000 0.171 0.000 1.288 17 I HN 0.445 nan 8.210 nan 0.000 0.444 18 I N 4.596 125.166 120.570 0.000 0.000 2.582 18 I HA 0.473 4.643 4.170 0.001 0.000 0.292 18 I C 0.403 176.349 176.117 -0.285 0.000 1.066 18 I CA -0.702 60.538 61.300 -0.099 0.000 1.053 18 I CB 2.209 40.084 38.000 -0.208 0.000 1.241 18 I HN 0.599 nan 8.210 nan 0.000 0.421 19 G N 6.369 114.732 108.800 -0.728 0.000 2.372 19 G HA2 0.580 4.541 3.960 0.001 0.000 0.283 19 G HA3 0.580 4.541 3.960 0.001 0.000 0.283 19 G C -0.534 174.029 174.900 -0.561 0.000 1.177 19 G CA -0.267 44.218 45.100 -1.024 0.000 0.842 19 G HN 0.341 nan 8.290 nan 0.000 0.503 20 I N 4.470 124.801 120.570 -0.398 0.000 2.382 20 I HA 0.338 4.509 4.170 0.001 0.000 0.286 20 I C -2.182 173.799 176.117 -0.227 0.000 1.002 20 I CA -2.811 58.321 61.300 -0.279 0.000 1.135 20 I CB 1.762 39.611 38.000 -0.251 0.000 1.288 20 I HN 0.305 nan 8.210 nan 0.000 0.448 21 P HA 0.283 nan 4.420 nan 0.000 0.281 21 P C 0.576 177.809 177.300 -0.111 0.000 1.281 21 P CA -0.385 62.639 63.100 -0.126 0.000 0.811 21 P CB 1.696 33.347 31.700 -0.082 0.000 1.154 22 E N -0.525 119.630 120.200 -0.075 0.000 2.110 22 E HA -0.178 4.173 4.350 0.001 0.000 0.193 22 E C -0.224 176.198 176.600 -0.295 0.000 0.988 22 E CA 1.178 57.496 56.400 -0.135 0.000 0.804 22 E CB -0.100 29.580 29.700 -0.035 0.000 0.745 22 E HN 0.527 nan 8.360 nan 0.000 0.458 23 H N -0.846 118.189 119.070 -0.057 0.000 2.800 23 H HA 0.216 4.772 4.556 0.000 0.000 0.322 23 H C 0.275 175.578 175.328 -0.042 0.000 0.979 23 H CA -0.352 55.672 56.048 -0.042 0.000 1.277 23 H CB 1.543 31.290 29.762 -0.024 0.000 1.484 23 H HN -0.008 nan 8.280 nan 0.000 0.512 24 L N 1.674 122.908 121.223 0.017 0.000 2.201 24 L HA -0.161 4.180 4.340 0.001 0.000 0.212 24 L C 1.596 178.473 176.870 0.012 0.000 1.105 24 L CA 0.985 55.817 54.840 -0.013 0.000 0.775 24 L CB -0.131 41.900 42.059 -0.046 0.000 0.913 24 L HN 0.679 nan 8.230 nan 0.000 0.440 25 N N -1.364 117.360 118.700 0.040 0.000 2.512 25 N HA -0.186 4.554 4.740 0.001 0.000 0.183 25 N C 1.564 177.096 175.510 0.037 0.000 1.073 25 N CA 0.663 53.732 53.050 0.032 0.000 0.911 25 N CB -0.318 38.190 38.487 0.034 0.000 0.964 25 N HN 0.278 nan 8.380 nan 0.000 0.447 26 Q N -0.036 119.803 119.800 0.064 0.000 2.297 26 Q HA 0.148 4.489 4.340 0.001 0.000 0.204 26 Q C 0.257 176.291 176.000 0.058 0.000 0.962 26 Q CA 0.376 56.230 55.803 0.086 0.000 0.879 26 Q CB 0.207 29.034 28.738 0.148 0.000 0.947 26 Q HN 0.504 nan 8.270 nan 0.000 0.462 27 L N 1.519 122.759 121.223 0.028 0.000 2.357 27 L HA 0.053 4.394 4.340 0.001 0.000 0.273 27 L C 1.824 178.692 176.870 -0.004 0.000 1.080 27 L CA -0.434 54.410 54.840 0.006 0.000 0.803 27 L CB 0.997 43.047 42.059 -0.014 0.000 1.174 27 L HN 0.159 nan 8.230 nan 0.000 0.443 28 E N 2.776 122.972 120.200 -0.008 0.000 2.068 28 E HA -0.213 4.137 4.350 0.001 0.000 0.207 28 E C 0.250 176.843 176.600 -0.012 0.000 1.032 28 E CA 0.999 57.392 56.400 -0.012 0.000 0.839 28 E CB -0.097 29.598 29.700 -0.009 0.000 0.758 28 E HN 0.577 nan 8.360 nan 0.000 0.457 29 R N 0.488 120.981 120.500 -0.011 0.000 4.106 29 R HA 0.179 4.520 4.340 0.001 0.000 0.252 29 R C -2.065 174.229 176.300 -0.009 0.000 0.977 29 R CA -0.461 55.631 56.100 -0.013 0.000 1.118 29 R CB -0.470 29.819 30.300 -0.018 0.000 1.237 29 R HN 0.150 nan 8.270 nan 0.000 0.587 30 I N 2.816 123.381 120.570 -0.008 0.000 2.331 30 I HA 0.388 4.558 4.170 0.001 0.000 0.292 30 I C 0.218 176.349 176.117 0.022 0.000 0.998 30 I CA -0.558 60.744 61.300 0.003 0.000 1.267 30 I CB 1.892 39.882 38.000 -0.017 0.000 1.386 30 I HN 0.741 nan 8.210 nan 0.000 0.476 31 S N 6.034 121.756 115.700 0.037 0.000 2.538 31 S HA 0.660 5.131 4.470 0.001 0.000 0.288 31 S C -0.985 173.689 174.600 0.123 0.000 1.108 31 S CA -0.721 57.507 58.200 0.046 0.000 0.971 31 S CB 1.961 65.139 63.200 -0.037 0.000 1.041 31 S HN 0.417 nan 8.310 nan 0.000 0.483 32 F N 4.011 123.939 119.950 -0.037 0.000 2.508 32 F HA 0.566 5.094 4.527 0.001 0.000 0.325 32 F C 1.065 176.828 175.800 -0.061 0.000 1.090 32 F CA -0.464 57.495 58.000 -0.069 0.000 0.945 32 F CB 1.259 40.206 39.000 -0.089 0.000 1.156 32 F HN 0.938 nan 8.300 nan 0.000 0.463 33 N N 2.546 120.712 118.700 -0.890 0.000 3.841 33 N HA -0.340 4.401 4.740 0.001 0.000 0.224 33 N C 0.470 175.889 175.510 -0.152 0.000 0.190 33 N CA 2.387 55.054 53.050 -0.638 0.000 3.178 33 N CB -1.146 36.952 38.487 -0.648 0.000 1.264 33 N HN 0.939 nan 8.380 nan 0.000 0.308 34 H N -1.113 117.837 119.070 -0.201 0.000 3.749 34 H HA 0.266 4.823 4.556 0.001 0.000 0.266 34 H C -0.579 174.715 175.328 -0.057 0.000 1.123 34 H CA -0.121 55.866 56.048 -0.101 0.000 1.189 34 H CB 0.435 30.146 29.762 -0.085 0.000 1.731 34 H HN 0.161 nan 8.280 nan 0.000 0.863 35 I N 2.561 123.115 120.570 -0.026 0.000 2.365 35 I HA 0.030 4.200 4.170 0.001 0.000 0.291 35 I C 0.554 176.668 176.117 -0.006 0.000 1.004 35 I CA -0.080 61.212 61.300 -0.015 0.000 1.311 35 I CB 0.932 38.939 38.000 0.012 0.000 1.401 35 I HN 0.100 nan 8.210 nan 0.000 0.491 36 D N 7.191 127.578 120.400 -0.021 0.000 2.358 36 D HA 0.084 4.725 4.640 0.001 0.000 0.258 36 D C 0.712 177.035 176.300 0.039 0.000 1.223 36 D CA 0.072 54.070 54.000 -0.004 0.000 0.886 36 D CB 0.766 41.551 40.800 -0.025 0.000 1.120 36 D HN 0.542 nan 8.370 nan 0.000 0.482 37 I N 0.723 121.340 120.570 0.078 0.000 3.941 37 I HA 0.084 4.255 4.170 0.001 0.000 0.335 37 I C 1.320 177.500 176.117 0.106 0.000 1.402 37 I CA -0.532 60.853 61.300 0.143 0.000 1.112 37 I CB 0.301 38.473 38.000 0.287 0.000 1.043 37 I HN 0.047 nan 8.210 nan 0.000 0.395 38 T N 1.147 115.728 114.554 0.044 0.000 2.684 38 T HA -0.153 4.198 4.350 0.001 0.000 0.267 38 T C 1.643 176.349 174.700 0.011 0.000 1.036 38 T CA 2.057 64.164 62.100 0.012 0.000 1.148 38 T CB -0.217 68.649 68.868 -0.004 0.000 0.863 38 T HN 0.510 nan 8.240 nan 0.000 0.436 39 E N 1.020 121.229 120.200 0.014 0.000 2.208 39 E HA -0.077 4.273 4.350 0.001 0.000 0.193 39 E C 2.585 179.197 176.600 0.019 0.000 0.988 39 E CA 1.141 57.542 56.400 0.003 0.000 0.828 39 E CB -0.071 29.625 29.700 -0.007 0.000 0.763 39 E HN 0.607 nan 8.360 nan 0.000 0.478 40 S N 0.760 116.498 115.700 0.063 0.000 2.406 40 S HA -0.069 4.401 4.470 0.001 0.000 0.228 40 S C 2.049 176.733 174.600 0.139 0.000 1.020 40 S CA 0.483 58.750 58.200 0.111 0.000 0.965 40 S CB -0.351 62.942 63.200 0.155 0.000 0.798 40 S HN 0.150 nan 8.310 nan 0.000 0.488 41 L N 0.972 122.254 121.223 0.099 0.000 2.156 41 L HA 0.035 4.375 4.340 0.001 0.000 0.208 41 L C 2.945 179.788 176.870 -0.045 0.000 1.095 41 L CA 1.463 56.298 54.840 -0.009 0.000 0.770 41 L CB -0.498 41.511 42.059 -0.083 0.000 0.914 41 L HN 0.324 nan 8.230 nan 0.000 0.439 42 E N 0.571 120.752 120.200 -0.032 0.000 2.106 42 E HA -0.185 4.165 4.350 0.001 0.000 0.192 42 E C 2.288 178.867 176.600 -0.036 0.000 0.984 42 E CA 1.270 57.641 56.400 -0.049 0.000 0.806 42 E CB 0.092 29.764 29.700 -0.047 0.000 0.750 42 E HN 0.228 nan 8.360 nan 0.000 0.458 43 R N -0.425 120.066 120.500 -0.016 0.000 2.090 43 R HA 0.004 4.345 4.340 0.001 0.000 0.228 43 R C 2.444 178.752 176.300 0.014 0.000 1.110 43 R CA 1.172 57.273 56.100 0.002 0.000 0.973 43 R CB -0.261 30.042 30.300 0.005 0.000 0.869 43 R HN 0.256 nan 8.270 nan 0.000 0.440 44 L N 0.627 121.850 121.223 -0.001 0.000 2.093 44 L HA -0.148 4.193 4.340 0.001 0.000 0.208 44 L C 2.575 179.382 176.870 -0.105 0.000 1.085 44 L CA 1.247 56.071 54.840 -0.026 0.000 0.755 44 L CB -0.327 41.726 42.059 -0.010 0.000 0.904 44 L HN 0.132 nan 8.230 nan 0.000 0.435 45 K N -0.455 119.866 120.400 -0.132 0.000 2.097 45 K HA -0.242 4.078 4.320 0.001 0.000 0.205 45 K C 2.187 178.636 176.600 -0.252 0.000 1.050 45 K CA 1.363 57.527 56.287 -0.206 0.000 0.938 45 K CB -0.044 32.347 32.500 -0.183 0.000 0.718 45 K HN 0.255 nan 8.250 nan 0.000 0.442 46 H N 0.326 119.237 119.070 -0.264 0.000 2.423 46 H HA 0.019 4.575 4.556 0.001 0.000 0.297 46 H C 1.375 176.470 175.328 -0.388 0.000 1.075 46 H CA 1.603 57.466 56.048 -0.308 0.000 1.342 46 H CB 0.331 29.987 29.762 -0.176 0.000 1.395 46 H HN 0.266 nan 8.280 nan 0.000 0.530 47 Q N -0.697 118.977 119.800 -0.210 0.000 2.403 47 Q HA 0.023 4.364 4.340 0.001 0.000 0.203 47 Q C -0.320 175.619 176.000 -0.100 0.000 0.932 47 Q CA 0.519 56.236 55.803 -0.143 0.000 0.945 47 Q CB 0.299 29.028 28.738 -0.015 0.000 1.045 47 Q HN 0.710 nan 8.270 nan 0.000 0.511 48 H N -2.663 116.346 119.070 -0.102 0.000 2.958 48 H HA -0.207 4.350 4.556 0.001 0.000 0.274 48 H C 0.766 176.053 175.328 -0.068 0.000 1.184 48 H CA 0.776 56.763 56.048 -0.101 0.000 1.143 48 H CB -1.841 27.881 29.762 -0.068 0.000 1.297 48 H HN 0.299 nan 8.280 nan 0.000 0.356 49 I N 0.067 120.631 120.570 -0.010 0.000 2.406 49 I HA -0.038 4.132 4.170 0.001 0.000 0.249 49 I C 1.439 177.513 176.117 -0.071 0.000 1.122 49 I CA 1.248 62.555 61.300 0.012 0.000 1.431 49 I CB 0.131 38.141 38.000 0.017 0.000 1.087 49 I HN 0.289 nan 8.210 nan 0.000 0.424 50 I N -2.268 118.127 120.570 -0.291 0.000 2.957 50 I HA 0.879 5.050 4.170 0.001 0.000 0.310 50 I C -0.091 175.426 176.117 -1.000 0.000 1.063 50 I CA -0.749 60.122 61.300 -0.716 0.000 1.033 50 I CB 1.929 39.677 38.000 -0.420 0.000 1.230 50 I HN -0.114 nan 8.210 nan 0.000 0.447 51 G N 0.673 108.542 108.800 -1.551 0.000 2.721 51 G HA2 0.472 4.433 3.960 0.001 0.000 0.296 51 G HA3 0.472 4.433 3.960 0.001 0.000 0.296 51 G C -0.348 174.335 174.900 -0.362 0.000 1.383 51 G CA -0.014 44.607 45.100 -0.797 0.000 0.788 51 G HN 0.873 nan 8.290 nan 0.000 0.500 52 S N -1.378 114.241 115.700 -0.136 0.000 2.578 52 S HA 0.249 4.719 4.470 0.001 0.000 0.228 52 S C 0.696 175.287 174.600 -0.015 0.000 1.022 52 S CA -0.007 58.141 58.200 -0.087 0.000 0.967 52 S CB 0.070 63.199 63.200 -0.119 0.000 0.914 52 S HN 0.529 nan 8.310 nan 0.000 0.515 53 K N 2.659 123.095 120.400 0.059 0.000 2.491 53 K HA 0.090 4.411 4.320 0.001 0.000 0.279 53 K C -0.473 176.142 176.600 0.025 0.000 1.026 53 K CA -0.072 56.245 56.287 0.048 0.000 1.070 53 K CB 0.276 32.823 32.500 0.078 0.000 0.887 53 K HN 0.154 nan 8.250 nan 0.000 0.481 54 V N 4.664 124.572 119.914 -0.010 0.000 2.506 54 V HA -0.033 4.088 4.120 0.001 0.000 0.296 54 V C 1.483 177.572 176.094 -0.009 0.000 1.004 54 V CA 1.456 63.732 62.300 -0.039 0.000 1.150 54 V CB -0.036 31.752 31.823 -0.059 0.000 0.911 54 V HN 1.171 nan 8.190 nan 0.000 0.476 55 G N 3.645 112.434 108.800 -0.019 0.000 2.159 55 G HA2 -0.292 3.668 3.960 0.001 0.000 0.256 55 G HA3 -0.292 3.668 3.960 0.001 0.000 0.256 55 G C 0.304 175.286 174.900 0.137 0.000 0.977 55 G CA 0.463 45.613 45.100 0.083 0.000 0.652 55 G HN 0.738 nan 8.290 nan 0.000 0.531 56 K N 0.691 121.098 120.400 0.011 0.000 2.234 56 K HA 0.531 4.851 4.320 0.001 0.000 0.282 56 K C 0.427 176.900 176.600 -0.212 0.000 1.039 56 K CA -0.853 55.352 56.287 -0.136 0.000 0.928 56 K CB 0.250 32.647 32.500 -0.171 0.000 1.039 56 K HN 0.048 nan 8.250 nan 0.000 0.470 57 I N 5.417 125.770 120.570 -0.361 0.000 2.331 57 I HA 0.177 4.348 4.170 0.001 0.000 0.292 57 I C -0.596 175.203 176.117 -0.530 0.000 0.998 57 I CA -0.418 60.648 61.300 -0.391 0.000 1.267 57 I CB 0.318 37.998 38.000 -0.535 0.000 1.386 57 I HN 0.555 nan 8.210 nan 0.000 0.476 58 Y N 3.504 123.667 120.300 -0.228 0.000 2.409 58 Y HA 0.518 5.069 4.550 0.002 0.000 0.343 58 Y C 0.684 176.484 175.900 -0.167 0.000 0.973 58 Y CA -0.794 57.205 58.100 -0.168 0.000 1.064 58 Y CB 2.133 40.520 38.460 -0.121 0.000 1.207 58 Y HN 0.568 nan 8.280 nan 0.000 0.452 59 T N -1.138 113.436 114.554 0.032 0.000 2.893 59 T HA 0.800 5.151 4.350 0.001 0.000 0.291 59 T C -0.594 174.152 174.700 0.077 0.000 1.028 59 T CA -0.783 61.342 62.100 0.042 0.000 0.995 59 T CB 2.110 71.019 68.868 0.067 0.000 1.051 59 T HN 0.662 nan 8.240 nan 0.000 0.470 60 T N 0.053 114.655 114.554 0.081 0.000 2.840 60 T HA 0.637 4.987 4.350 0.001 0.000 0.317 60 T C -1.036 173.751 174.700 0.145 0.000 1.401 60 T CA -0.273 61.889 62.100 0.103 0.000 1.028 60 T CB 1.197 70.123 68.868 0.097 0.000 1.317 60 T HN 1.228 nan 8.240 nan 0.000 0.495 61 A N 2.651 125.560 122.820 0.149 0.000 2.450 61 A HA 0.630 4.950 4.320 0.001 0.000 0.255 61 A C -0.862 176.883 177.584 0.268 0.000 1.096 61 A CA -0.047 52.096 52.037 0.176 0.000 0.778 61 A CB -0.414 18.658 19.000 0.119 0.000 1.031 61 A HN 0.725 nan 8.150 nan 0.000 0.494 62 F N 2.165 122.175 119.950 0.100 0.000 2.539 62 F HA 0.374 4.902 4.527 0.002 0.000 0.328 62 F C -1.118 174.773 175.800 0.152 0.000 1.148 62 F CA -1.147 56.911 58.000 0.096 0.000 0.940 62 F CB 1.774 40.813 39.000 0.066 0.000 1.194 62 F HN 0.524 nan 8.300 nan 0.000 0.438 63 D N 4.735 124.935 120.400 -0.334 0.000 2.313 63 D HA 0.343 4.983 4.640 0.001 0.000 0.239 63 D C -0.928 175.127 176.300 -0.409 0.000 1.142 63 D CA 0.377 54.243 54.000 -0.223 0.000 0.847 63 D CB 1.996 42.714 40.800 -0.135 0.000 1.082 63 D HN 0.309 nan 8.370 nan 0.000 0.480 64 V N 4.548 124.403 119.914 -0.097 0.000 2.443 64 V HA 0.259 4.380 4.120 0.001 0.000 0.293 64 V C 0.025 176.178 176.094 0.099 0.000 1.021 64 V CA -0.066 62.215 62.300 -0.032 0.000 0.848 64 V CB 0.448 32.318 31.823 0.078 0.000 0.998 64 V HN 0.767 nan 8.190 nan 0.000 0.424 65 Q N 3.241 123.063 119.800 0.036 0.000 1.555 65 Q HA -0.303 4.037 4.340 0.001 0.000 0.344 65 Q C 0.712 176.743 176.000 0.051 0.000 0.887 65 Q CA 2.095 57.926 55.803 0.046 0.000 0.829 65 Q CB -0.923 27.854 28.738 0.066 0.000 3.625 65 Q HN 1.049 nan 8.270 nan 0.000 0.622 66 D N 0.203 120.643 120.400 0.067 0.000 2.149 66 D HA -0.044 4.596 4.640 0.001 0.000 0.206 66 D C 0.482 176.822 176.300 0.067 0.000 0.967 66 D CA 0.864 54.896 54.000 0.053 0.000 0.848 66 D CB -0.111 40.714 40.800 0.041 0.000 0.998 66 D HN 0.169 nan 8.370 nan 0.000 0.474 67 Q N 0.659 120.527 119.800 0.113 0.000 2.337 67 Q HA 0.156 4.497 4.340 0.001 0.000 0.270 67 Q C -0.461 175.603 176.000 0.108 0.000 1.002 67 Q CA 0.475 56.319 55.803 0.068 0.000 0.888 67 Q CB 1.061 29.813 28.738 0.024 0.000 1.222 67 Q HN 0.215 nan 8.270 nan 0.000 0.400 68 T N 4.184 118.743 114.554 0.008 0.000 2.771 68 T HA 0.347 4.697 4.350 0.001 0.000 0.291 68 T C -0.557 174.146 174.700 0.004 0.000 0.954 68 T CA -0.133 62.004 62.100 0.062 0.000 1.045 68 T CB 0.080 68.970 68.868 0.037 0.000 0.917 68 T HN 0.239 nan 8.240 nan 0.000 0.484 69 Y N 1.332 121.715 120.300 0.137 0.000 2.457 69 Y HA 0.459 5.009 4.550 0.000 0.000 0.333 69 Y C 0.813 176.806 175.900 0.156 0.000 1.119 69 Y CA -1.248 56.950 58.100 0.163 0.000 1.143 69 Y CB 1.253 39.835 38.460 0.204 0.000 1.230 69 Y HN 0.420 nan 8.280 nan 0.000 0.469 70 R N 3.148 123.809 120.500 0.269 0.000 2.220 70 R HA 0.325 4.665 4.340 0.001 0.000 0.340 70 R C -1.465 174.948 176.300 0.189 0.000 1.076 70 R CA -0.639 55.580 56.100 0.199 0.000 0.920 70 R CB 0.013 30.401 30.300 0.147 0.000 1.062 70 R HN 0.607 nan 8.270 nan 0.000 0.469 71 L N 6.740 128.050 121.223 0.144 0.000 2.276 71 L HA 0.410 4.750 4.340 0.001 0.000 0.286 71 L C -0.858 176.018 176.870 0.010 0.000 1.061 71 L CA -0.076 54.772 54.840 0.013 0.000 0.807 71 L CB 1.149 43.122 42.059 -0.144 0.000 1.177 71 L HN 0.586 nan 8.230 nan 0.000 0.429 72 I N 4.686 125.257 120.570 0.002 0.000 2.355 72 I HA 0.319 4.490 4.170 0.001 0.000 0.288 72 I C -0.154 175.937 176.117 -0.042 0.000 0.999 72 I CA -0.238 61.065 61.300 0.005 0.000 1.163 72 I CB 1.636 39.690 38.000 0.091 0.000 1.316 72 I HN 0.524 nan 8.210 nan 0.000 0.454 73 T N 5.868 120.387 114.554 -0.058 0.000 2.797 73 T HA 0.447 4.798 4.350 0.001 0.000 0.279 73 T C -0.831 173.853 174.700 -0.028 0.000 0.991 73 T CA -0.400 61.663 62.100 -0.062 0.000 0.979 73 T CB 1.958 70.787 68.868 -0.064 0.000 0.943 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 V N 3.673 123.543 119.914 -0.073 0.000 2.487 74 V HA 0.801 4.922 4.120 0.001 0.000 0.298 74 V C 0.444 176.466 176.094 -0.121 0.000 1.028 74 V CA -0.421 61.836 62.300 -0.071 0.000 0.860 74 V CB 1.368 33.148 31.823 -0.072 0.000 0.991 74 V HN 0.975 nan 8.190 nan 0.000 0.427 75 G N 5.156 113.934 108.800 -0.036 0.000 2.441 75 G HA2 0.405 4.366 3.960 0.001 0.000 0.243 75 G HA3 0.405 4.366 3.960 0.001 0.000 0.243 75 G C 0.296 175.115 174.900 -0.135 0.000 1.281 75 G CA -0.310 44.752 45.100 -0.062 0.000 0.854 75 G HN 0.865 nan 8.290 nan 0.000 0.560 76 L N 1.810 122.935 121.223 -0.163 0.000 2.701 76 L HA 0.330 4.670 4.340 0.001 0.000 0.238 76 L C 1.696 178.497 176.870 -0.116 0.000 1.106 76 L CA 0.384 55.120 54.840 -0.173 0.000 0.898 76 L CB -0.520 41.406 42.059 -0.223 0.000 1.188 76 L HN 0.965 nan 8.230 nan 0.000 0.508 77 G N 1.342 110.088 108.800 -0.091 0.000 2.562 77 G HA2 -0.310 3.650 3.960 0.001 0.000 0.250 77 G HA3 -0.310 3.650 3.960 0.001 0.000 0.250 77 G C -0.176 174.689 174.900 -0.057 0.000 1.269 77 G CA -0.270 44.791 45.100 -0.065 0.000 0.919 77 G HN 0.247 nan 8.290 nan 0.000 0.574 78 N N 0.848 119.519 118.700 -0.048 0.000 2.442 78 N HA 0.264 5.005 4.740 0.001 0.000 0.265 78 N C 1.798 177.244 175.510 -0.108 0.000 1.138 78 N CA -0.002 53.016 53.050 -0.053 0.000 0.956 78 N CB 0.825 39.279 38.487 -0.054 0.000 1.067 78 N HN 0.473 nan 8.380 nan 0.000 0.474 79 L N 3.645 124.793 121.223 -0.125 0.000 2.275 79 L HA -0.106 4.235 4.340 0.001 0.000 0.215 79 L C 2.061 178.712 176.870 -0.365 0.000 1.119 79 L CA 0.947 55.706 54.840 -0.135 0.000 0.790 79 L CB -0.050 42.022 42.059 0.021 0.000 0.919 79 L HN 0.517 nan 8.230 nan 0.000 0.443 80 K N -0.289 119.731 120.400 -0.633 0.000 2.057 80 K HA -0.092 4.228 4.320 0.001 0.000 0.206 80 K C 1.256 177.668 176.600 -0.312 0.000 1.050 80 K CA 1.714 57.538 56.287 -0.772 0.000 0.935 80 K CB -0.203 31.922 32.500 -0.625 0.000 0.715 80 K HN 0.336 nan 8.250 nan 0.000 0.439 81 T N -0.755 113.680 114.554 -0.199 0.000 3.221 81 T HA 0.241 4.591 4.350 0.001 0.000 0.246 81 T C -0.177 174.483 174.700 -0.067 0.000 0.952 81 T CA -0.642 61.397 62.100 -0.101 0.000 0.994 81 T CB -0.048 68.774 68.868 -0.077 0.000 1.127 81 T HN -0.025 nan 8.240 nan 0.000 0.549 82 R N 2.273 122.737 120.500 -0.060 0.000 2.215 82 R HA 0.441 4.782 4.340 0.001 0.000 0.337 82 R C 0.277 176.579 176.300 0.004 0.000 1.010 82 R CA -0.249 55.830 56.100 -0.035 0.000 0.871 82 R CB 0.585 30.864 30.300 -0.035 0.000 1.134 82 R HN 0.573 nan 8.270 nan 0.000 0.477 83 S N 2.968 118.672 115.700 0.006 0.000 2.655 83 S HA -0.005 4.466 4.470 0.001 0.000 0.265 83 S C 0.922 175.570 174.600 0.080 0.000 1.240 83 S CA -0.626 57.605 58.200 0.052 0.000 0.986 83 S CB 0.558 63.786 63.200 0.047 0.000 0.985 83 S HN 0.696 nan 8.310 nan 0.000 0.562 84 Y N 0.526 120.830 120.300 0.007 0.000 2.242 84 Y HA -0.110 4.439 4.550 -0.001 0.000 0.291 84 Y C 2.791 178.691 175.900 0.001 0.000 1.137 84 Y CA 2.104 60.215 58.100 0.019 0.000 1.181 84 Y CB -0.435 38.041 38.460 0.026 0.000 0.989 84 Y HN 0.880 nan 8.280 nan 0.000 0.527 85 Q N 0.047 119.843 119.800 -0.006 0.000 2.096 85 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 85 Q C 1.585 177.413 176.000 -0.287 0.000 0.982 85 Q CA 2.018 57.747 55.803 -0.123 0.000 0.850 85 Q CB -0.151 28.586 28.738 -0.002 0.000 0.901 85 Q HN 0.483 nan 8.270 nan 0.000 0.422 86 D N 0.149 120.433 120.400 -0.193 0.000 2.123 86 D HA -0.195 4.445 4.640 0.001 0.000 0.196 86 D C 1.942 178.087 176.300 -0.259 0.000 0.992 86 D CA 1.433 55.303 54.000 -0.217 0.000 0.833 86 D CB -0.230 40.495 40.800 -0.125 0.000 0.954 86 D HN 0.388 nan 8.370 nan 0.000 0.455 87 M N 0.004 119.476 119.600 -0.214 0.000 2.117 87 M HA -0.124 4.357 4.480 0.001 0.000 0.262 87 M C 2.333 178.541 176.300 -0.153 0.000 1.065 87 M CA 1.040 56.242 55.300 -0.163 0.000 1.114 87 M CB -0.204 32.362 32.600 -0.056 0.000 1.361 87 M HN -0.005 nan 8.290 nan 0.000 0.408 88 L N -0.269 120.766 121.223 -0.313 0.000 2.093 88 L HA -0.206 4.134 4.340 0.001 0.000 0.208 88 L C 2.571 179.240 176.870 -0.335 0.000 1.085 88 L CA 1.233 55.931 54.840 -0.238 0.000 0.755 88 L CB -0.636 41.269 42.059 -0.257 0.000 0.904 88 L HN 0.312 nan 8.230 nan 0.000 0.435 89 K N 0.696 120.681 120.400 -0.691 0.000 2.097 89 K HA -0.136 4.184 4.320 0.001 0.000 0.205 89 K C 2.086 178.407 176.600 -0.464 0.000 1.050 89 K CA 1.113 56.892 56.287 -0.847 0.000 0.938 89 K CB 0.018 32.011 32.500 -0.846 0.000 0.718 89 K HN 0.184 nan 8.250 nan 0.000 0.442 90 I N -0.492 119.879 120.570 -0.332 0.000 2.133 90 I HA -0.273 3.898 4.170 0.001 0.000 0.238 90 I C 1.950 177.911 176.117 -0.259 0.000 1.074 90 I CA 1.524 62.648 61.300 -0.294 0.000 1.342 90 I CB -0.308 37.455 38.000 -0.395 0.000 1.053 90 I HN 0.308 nan 8.210 nan 0.000 0.404 91 W N 0.679 121.903 121.300 -0.126 0.000 2.388 91 W HA -0.068 4.592 4.660 -0.001 0.000 0.294 91 W C 2.591 179.058 176.519 -0.086 0.000 1.212 91 W CA 0.851 58.074 57.345 -0.205 0.000 1.271 91 W CB -0.862 28.579 29.460 -0.032 0.000 1.126 91 W HN 0.127 nan 8.180 nan 0.000 0.535 92 G N -0.138 108.797 108.800 0.225 0.000 2.480 92 G HA2 -0.303 3.657 3.960 0.001 0.000 0.216 92 G HA3 -0.303 3.657 3.960 0.001 0.000 0.216 92 G C 0.952 176.014 174.900 0.269 0.000 1.200 92 G CA 1.466 46.719 45.100 0.255 0.000 0.782 92 G HN 0.393 nan 8.290 nan 0.000 0.554 93 H N -0.698 118.463 119.070 0.153 0.000 2.421 93 H HA -0.014 4.541 4.556 -0.002 0.000 0.298 93 H C 2.439 177.833 175.328 0.110 0.000 1.087 93 H CA 0.635 56.756 56.048 0.121 0.000 1.330 93 H CB 0.082 29.876 29.762 0.053 0.000 1.388 93 H HN 0.284 nan 8.280 nan 0.000 0.526 94 L N 0.198 121.505 121.223 0.141 0.000 1.976 94 L HA -0.165 4.175 4.340 0.001 0.000 0.209 94 L C 1.639 178.595 176.870 0.143 0.000 1.071 94 L CA 1.603 56.467 54.840 0.041 0.000 0.746 94 L CB -0.627 41.320 42.059 -0.186 0.000 0.890 94 L HN 0.074 nan 8.230 nan 0.000 0.432 95 F N -0.040 120.071 119.950 0.268 0.000 2.216 95 F HA -0.164 4.363 4.527 -0.001 0.000 0.300 95 F C 2.624 178.533 175.800 0.182 0.000 1.085 95 F CA 1.233 59.356 58.000 0.205 0.000 1.326 95 F CB -0.997 38.112 39.000 0.181 0.000 1.027 95 F HN 0.260 nan 8.300 nan 0.000 0.497 96 Q N -1.414 118.612 119.800 0.377 0.000 2.079 96 Q HA -0.240 4.101 4.340 0.001 0.000 0.200 96 Q C 2.082 178.234 176.000 0.254 0.000 0.974 96 Q CA 1.694 57.668 55.803 0.286 0.000 0.840 96 Q CB -0.494 28.415 28.738 0.285 0.000 0.898 96 Q HN 0.512 nan 8.270 nan 0.000 0.430 97 Y N 0.981 121.375 120.300 0.155 0.000 2.163 97 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 97 Y C 1.897 177.878 175.900 0.135 0.000 1.136 97 Y CA 1.085 59.253 58.100 0.113 0.000 1.147 97 Y CB -0.013 38.492 38.460 0.076 0.000 0.987 97 Y HN 0.044 nan 8.280 nan 0.000 0.509 98 I N 0.503 121.214 120.570 0.234 0.000 2.163 98 I HA -0.304 3.866 4.170 0.001 0.000 0.243 98 I C 2.203 178.402 176.117 0.137 0.000 1.085 98 I CA 1.546 62.951 61.300 0.175 0.000 1.347 98 I CB -1.202 36.963 38.000 0.275 0.000 1.044 98 I HN 0.238 nan 8.210 nan 0.000 0.408 99 K N 0.840 121.343 120.400 0.171 0.000 2.062 99 K HA -0.052 4.269 4.320 0.001 0.000 0.205 99 K C 2.229 178.968 176.600 0.231 0.000 1.051 99 K CA 1.566 57.986 56.287 0.222 0.000 0.941 99 K CB -0.479 32.089 32.500 0.114 0.000 0.719 99 K HN 0.460 nan 8.250 nan 0.000 0.440 100 S N 1.002 116.757 115.700 0.092 0.000 2.447 100 S HA -0.047 4.423 4.470 0.001 0.000 0.233 100 S C 1.414 175.987 174.600 -0.046 0.000 1.006 100 S CA 0.774 58.995 58.200 0.034 0.000 0.957 100 S CB 0.020 63.221 63.200 0.002 0.000 0.773 100 S HN 0.155 nan 8.310 nan 0.000 0.507 101 E N 0.410 120.523 120.200 -0.145 0.000 2.479 101 E HA 0.066 4.416 4.350 0.001 0.000 0.193 101 E C -0.152 176.428 176.600 -0.034 0.000 1.049 101 E CA 0.070 56.360 56.400 -0.184 0.000 0.870 101 E CB -0.448 29.000 29.700 -0.420 0.000 0.944 101 E HN 0.801 nan 8.360 nan 0.000 0.492 102 H N -0.133 118.870 119.070 -0.111 0.000 2.713 102 H HA -0.180 4.376 4.556 0.000 0.000 0.311 102 H C -0.555 174.632 175.328 -0.235 0.000 1.175 102 H CA 0.187 56.035 56.048 -0.333 0.000 1.143 102 H CB -1.894 27.592 29.762 -0.460 0.000 1.434 102 H HN 0.121 nan 8.280 nan 0.000 0.418 103 I N 0.863 121.411 120.570 -0.038 0.000 2.416 103 I HA 0.028 4.198 4.170 0.001 0.000 0.288 103 I C 1.394 177.528 176.117 0.029 0.000 1.051 103 I CA 0.425 61.724 61.300 -0.001 0.000 1.375 103 I CB 1.132 39.163 38.000 0.052 0.000 1.407 103 I HN 0.452 nan 8.210 nan 0.000 0.516 104 E N 3.355 123.541 120.200 -0.023 0.000 2.372 104 E HA 0.108 4.458 4.350 0.001 0.000 0.201 104 E C -0.512 176.083 176.600 -0.008 0.000 0.938 104 E CA 0.339 56.741 56.400 0.003 0.000 0.944 104 E CB 0.657 30.333 29.700 -0.041 0.000 0.937 104 E HN 0.572 nan 8.360 nan 0.000 0.495 105 D N 0.418 120.803 120.400 -0.025 0.000 2.788 105 D HA 0.224 4.864 4.640 0.001 0.000 0.247 105 D C -0.999 175.255 176.300 -0.076 0.000 1.236 105 D CA 0.027 53.991 54.000 -0.061 0.000 0.898 105 D CB 2.370 43.127 40.800 -0.072 0.000 1.401 105 D HN -0.105 nan 8.370 nan 0.000 0.549 106 T N 1.040 115.533 114.554 -0.101 0.000 2.889 106 T HA 0.413 4.763 4.350 0.001 0.000 0.315 106 T C -1.532 173.108 174.700 -0.099 0.000 1.291 106 T CA -0.475 61.578 62.100 -0.079 0.000 1.028 106 T CB 0.783 69.676 68.868 0.043 0.000 1.235 106 T HN 0.096 nan 8.240 nan 0.000 0.491 107 Y N 2.146 122.516 120.300 0.116 0.000 2.301 107 Y HA 0.697 5.247 4.550 0.000 0.000 0.325 107 Y C 0.089 176.046 175.900 0.095 0.000 1.203 107 Y CA -1.086 57.084 58.100 0.116 0.000 1.255 107 Y CB 1.142 39.671 38.460 0.114 0.000 1.232 107 Y HN 0.422 nan 8.280 nan 0.000 0.501 108 L N 4.065 125.473 121.223 0.309 0.000 2.406 108 L HA 0.458 4.798 4.340 0.001 0.000 0.270 108 L C -1.643 175.386 176.870 0.265 0.000 0.982 108 L CA -0.905 54.088 54.840 0.255 0.000 0.843 108 L CB 1.013 43.210 42.059 0.230 0.000 1.225 108 L HN 0.460 nan 8.230 nan 0.000 0.412 109 L N 5.907 127.284 121.223 0.257 0.000 2.404 109 L HA 0.194 4.534 4.340 0.001 0.000 0.277 109 L C 1.356 178.434 176.870 0.347 0.000 1.184 109 L CA 0.293 55.277 54.840 0.241 0.000 1.013 109 L CB 0.590 42.736 42.059 0.144 0.000 1.318 109 L HN 0.804 nan 8.230 nan 0.000 0.435 110 M N 0.648 120.435 119.600 0.311 0.000 2.279 110 M HA -0.136 4.344 4.480 0.001 0.000 0.264 110 M C 1.370 177.875 176.300 0.342 0.000 1.062 110 M CA 1.458 56.969 55.300 0.352 0.000 1.099 110 M CB -0.258 32.484 32.600 0.237 0.000 1.394 110 M HN 0.474 nan 8.290 nan 0.000 0.426 111 D N -0.686 119.850 120.400 0.226 0.000 2.263 111 D HA -0.099 4.542 4.640 0.001 0.000 0.208 111 D C 2.018 178.391 176.300 0.121 0.000 0.971 111 D CA 1.544 55.635 54.000 0.152 0.000 0.867 111 D CB -0.341 40.520 40.800 0.101 0.000 0.929 111 D HN 0.575 nan 8.370 nan 0.000 0.492 112 S N -0.932 114.838 115.700 0.116 0.000 2.522 112 S HA -0.027 4.444 4.470 0.001 0.000 0.227 112 S C 1.584 176.069 174.600 -0.192 0.000 0.986 112 S CA 0.118 58.280 58.200 -0.064 0.000 0.929 112 S CB -0.398 62.701 63.200 -0.168 0.000 0.769 112 S HN 0.118 nan 8.310 nan 0.000 0.529 113 F N 1.247 121.201 119.950 0.007 0.000 2.656 113 F HA 0.504 5.030 4.527 -0.000 0.000 0.291 113 F C 0.666 176.489 175.800 0.038 0.000 1.122 113 F CA -0.460 57.530 58.000 -0.017 0.000 1.427 113 F CB 0.131 39.149 39.000 0.030 0.000 1.125 113 F HN 0.104 nan 8.300 nan 0.000 0.583 114 I N 0.563 121.264 120.570 0.219 0.000 2.331 114 I HA 0.253 4.423 4.170 0.001 0.000 0.292 114 I C 0.280 176.449 176.117 0.087 0.000 0.998 114 I CA -0.410 60.980 61.300 0.150 0.000 1.267 114 I CB 1.042 39.123 38.000 0.134 0.000 1.386 114 I HN -0.067 nan 8.210 nan 0.000 0.476 115 S N 4.809 120.559 115.700 0.082 0.000 2.715 115 S HA 0.433 4.903 4.470 0.001 0.000 0.307 115 S C 0.718 175.321 174.600 0.005 0.000 1.119 115 S CA -0.920 57.319 58.200 0.066 0.000 0.937 115 S CB 1.799 65.098 63.200 0.164 0.000 1.150 115 S HN 0.744 nan 8.310 nan 0.000 0.521 116 K N -0.289 120.041 120.400 -0.117 0.000 2.211 116 K HA -0.101 4.219 4.320 0.001 0.000 0.203 116 K C 1.078 177.543 176.600 -0.225 0.000 1.050 116 K CA 1.285 57.435 56.287 -0.229 0.000 0.945 116 K CB -0.677 31.598 32.500 -0.375 0.000 0.732 116 K HN 0.677 nan 8.250 nan 0.000 0.451 117 Y N 2.102 122.401 120.300 -0.001 0.000 2.373 117 Y HA 0.027 4.578 4.550 0.002 0.000 0.293 117 Y C 0.711 176.615 175.900 0.006 0.000 1.129 117 Y CA 0.335 58.435 58.100 0.000 0.000 1.226 117 Y CB -0.060 38.399 38.460 -0.003 0.000 1.000 117 Y HN 0.080 nan 8.280 nan 0.000 0.549 118 D N -0.190 120.299 120.400 0.147 0.000 2.268 118 D HA 0.140 4.781 4.640 0.001 0.000 0.249 118 D C -0.599 175.730 176.300 0.049 0.000 1.008 118 D CA -0.554 53.507 54.000 0.101 0.000 0.939 118 D CB 1.350 42.218 40.800 0.112 0.000 1.170 118 D HN 0.089 nan 8.370 nan 0.000 0.468 119 Q N 0.643 120.461 119.800 0.031 0.000 2.259 119 Q HA 0.155 4.495 4.340 0.001 0.000 0.246 119 Q C 0.634 176.610 176.000 -0.040 0.000 0.920 119 Q CA -0.598 55.194 55.803 -0.018 0.000 0.895 119 Q CB 1.412 30.129 28.738 -0.036 0.000 1.220 119 Q HN 0.296 nan 8.270 nan 0.000 0.439 120 L N 2.446 123.610 121.223 -0.100 0.000 2.156 120 L HA -0.082 4.258 4.340 0.001 0.000 0.208 120 L C 1.725 178.420 176.870 -0.292 0.000 1.095 120 L CA 1.897 56.654 54.840 -0.139 0.000 0.770 120 L CB -0.250 41.724 42.059 -0.141 0.000 0.914 120 L HN 0.692 nan 8.230 nan 0.000 0.439 121 S N -0.373 115.048 115.700 -0.465 0.000 2.402 121 S HA -0.124 4.346 4.470 0.001 0.000 0.229 121 S C 1.456 175.913 174.600 -0.239 0.000 1.021 121 S CA 1.194 58.973 58.200 -0.701 0.000 0.974 121 S CB -0.385 62.410 63.200 -0.675 0.000 0.800 121 S HN 0.513 nan 8.310 nan 0.000 0.484 122 D N 1.132 121.483 120.400 -0.082 0.000 2.162 122 D HA 0.017 4.657 4.640 0.001 0.000 0.203 122 D C 2.021 178.423 176.300 0.170 0.000 0.967 122 D CA 0.531 54.585 54.000 0.090 0.000 0.840 122 D CB -0.397 40.479 40.800 0.127 0.000 0.972 122 D HN 0.205 nan 8.370 nan 0.000 0.482 123 V N 0.975 120.969 119.914 0.133 0.000 2.307 123 V HA -0.163 3.958 4.120 0.001 0.000 0.245 123 V C 2.519 178.704 176.094 0.151 0.000 1.045 123 V CA 1.120 63.573 62.300 0.254 0.000 1.024 123 V CB -0.434 31.553 31.823 0.272 0.000 0.651 123 V HN 0.184 nan 8.190 nan 0.000 0.449 124 L N -1.274 119.950 121.223 0.001 0.000 2.156 124 L HA -0.137 4.203 4.340 0.001 0.000 0.208 124 L C 2.424 179.212 176.870 -0.138 0.000 1.095 124 L CA 1.187 55.954 54.840 -0.122 0.000 0.770 124 L CB -0.487 41.531 42.059 -0.069 0.000 0.914 124 L HN 0.348 nan 8.230 nan 0.000 0.439 125 M N 0.378 119.967 119.600 -0.018 0.000 2.067 125 M HA -0.137 4.344 4.480 0.001 0.000 0.260 125 M C 2.381 178.685 176.300 0.006 0.000 1.069 125 M CA 2.150 57.471 55.300 0.035 0.000 1.117 125 M CB -0.391 32.281 32.600 0.121 0.000 1.334 125 M HN 0.178 nan 8.290 nan 0.000 0.407 126 A N -0.997 121.858 122.820 0.057 0.000 1.908 126 A HA -0.228 4.092 4.320 0.001 0.000 0.218 126 A C 2.473 179.935 177.584 -0.204 0.000 1.181 126 A CA 1.889 53.940 52.037 0.024 0.000 0.627 126 A CB -1.774 17.294 19.000 0.115 0.000 0.818 126 A HN 0.751 nan 8.150 nan 0.000 0.445 127 C N -0.657 118.225 119.300 -0.697 0.000 2.413 127 C HA -0.022 4.439 4.460 0.001 0.000 0.276 127 C C 2.950 177.673 174.990 -0.445 0.000 1.236 127 C CA 1.330 59.639 59.018 -1.182 0.000 1.735 127 C CB -1.569 25.236 27.740 -1.558 0.000 2.031 127 C HN 0.618 nan 8.230 nan 0.000 0.474 128 G N 0.191 108.760 108.800 -0.385 0.000 2.404 128 G HA2 -0.113 3.848 3.960 0.001 0.000 0.215 128 G HA3 -0.113 3.848 3.960 0.001 0.000 0.215 128 G C 1.521 176.333 174.900 -0.147 0.000 1.174 128 G CA 1.145 46.063 45.100 -0.302 0.000 0.780 128 G HN 0.590 nan 8.290 nan 0.000 0.537 129 I N 0.318 120.844 120.570 -0.073 0.000 2.142 129 I HA -0.180 3.991 4.170 0.001 0.000 0.240 129 I C 2.916 179.049 176.117 0.026 0.000 1.078 129 I CA 1.034 62.331 61.300 -0.005 0.000 1.343 129 I CB -0.192 37.836 38.000 0.045 0.000 1.046 129 I HN 0.103 nan 8.210 nan 0.000 0.405 130 Q N 0.504 120.355 119.800 0.085 0.000 2.291 130 Q HA -0.130 4.210 4.340 0.001 0.000 0.205 130 Q C 2.402 178.501 176.000 0.165 0.000 0.970 130 Q CA 1.693 57.625 55.803 0.214 0.000 0.876 130 Q CB -0.492 28.483 28.738 0.395 0.000 0.935 130 Q HN 0.644 nan 8.270 nan 0.000 0.455 131 S N 0.018 115.637 115.700 -0.135 0.000 2.442 131 S HA -0.098 4.373 4.470 0.001 0.000 0.236 131 S C 1.495 175.960 174.600 -0.225 0.000 1.007 131 S CA 0.868 58.722 58.200 -0.576 0.000 0.965 131 S CB 0.141 62.969 63.200 -0.621 0.000 0.773 131 S HN 0.232 nan 8.310 nan 0.000 0.504 132 E N 0.832 120.988 120.200 -0.073 0.000 2.306 132 E HA 0.184 4.534 4.350 0.001 0.000 0.201 132 E C 2.177 178.817 176.600 0.068 0.000 0.874 132 E CA 0.152 56.548 56.400 -0.005 0.000 0.972 132 E CB -0.300 29.398 29.700 -0.003 0.000 0.957 132 E HN 0.547 nan 8.360 nan 0.000 0.492 133 R N 1.094 121.634 120.500 0.067 0.000 2.073 133 R HA 0.021 4.362 4.340 0.001 0.000 0.229 133 R C 2.114 178.500 176.300 0.143 0.000 1.120 133 R CA 1.353 57.501 56.100 0.080 0.000 0.967 133 R CB -0.072 30.261 30.300 0.055 0.000 0.862 133 R HN 0.083 nan 8.270 nan 0.000 0.436 134 A N -0.133 122.792 122.820 0.175 0.000 2.014 134 A HA -0.080 4.241 4.320 0.001 0.000 0.218 134 A C 1.834 179.544 177.584 0.211 0.000 1.163 134 A CA 1.569 53.735 52.037 0.216 0.000 0.652 134 A CB -0.364 18.809 19.000 0.287 0.000 0.808 134 A HN 0.569 nan 8.150 nan 0.000 0.449 135 T N -4.236 110.426 114.554 0.180 0.000 3.122 135 T HA 0.198 4.549 4.350 0.001 0.000 0.250 135 T C 0.317 175.093 174.700 0.127 0.000 1.067 135 T CA -0.406 61.774 62.100 0.133 0.000 0.966 135 T CB -0.646 68.257 68.868 0.059 0.000 1.002 135 T HN 0.297 nan 8.240 nan 0.000 0.542 136 Y N 3.738 124.071 120.300 0.055 0.000 2.610 136 Y HA 0.314 4.864 4.550 -0.000 0.000 0.332 136 Y C 0.218 176.171 175.900 0.088 0.000 1.201 136 Y CA -0.611 57.526 58.100 0.063 0.000 1.465 136 Y CB 0.449 38.950 38.460 0.068 0.000 1.283 136 Y HN 0.503 nan 8.280 nan 0.000 0.563 137 E N 5.474 125.304 120.200 -0.617 0.000 2.343 137 E HA 0.284 4.634 4.350 0.001 0.000 0.278 137 E C -2.122 174.167 176.600 -0.518 0.000 0.910 137 E CA -0.884 55.240 56.400 -0.459 0.000 0.757 137 E CB 1.426 31.027 29.700 -0.166 0.000 1.218 137 E HN 0.563 nan 8.360 nan 0.000 0.435 138 F N 3.750 123.487 119.950 -0.355 0.000 2.319 138 F HA 0.259 4.787 4.527 0.003 0.000 0.356 138 F C -0.409 175.438 175.800 0.077 0.000 1.100 138 F CA -0.710 57.262 58.000 -0.047 0.000 1.220 138 F CB 0.738 39.782 39.000 0.072 0.000 1.506 138 F HN 0.522 nan 8.300 nan 0.000 0.512 139 D N 0.348 120.636 120.400 -0.187 0.000 2.501 139 D HA 0.029 4.669 4.640 0.001 0.000 0.226 139 D C 0.915 177.027 176.300 -0.314 0.000 1.198 139 D CA 0.012 53.906 54.000 -0.177 0.000 0.830 139 D CB -0.735 39.968 40.800 -0.162 0.000 1.014 139 D HN 0.465 nan 8.370 nan 0.000 0.496 140 H N -0.534 118.213 119.070 -0.539 0.000 2.491 140 H HA 0.020 4.577 4.556 0.000 0.000 0.290 140 H C 0.367 175.355 175.328 -0.566 0.000 1.050 140 H CA 1.196 56.881 56.048 -0.605 0.000 1.309 140 H CB -0.111 29.124 29.762 -0.879 0.000 1.392 140 H HN 0.238 nan 8.280 nan 0.000 0.554 141 Y N 0.146 120.401 120.300 -0.076 0.000 2.507 141 Y HA 0.192 4.742 4.550 0.001 0.000 0.254 141 Y C 0.348 176.240 175.900 -0.014 0.000 1.171 141 Y CA -0.373 57.721 58.100 -0.011 0.000 1.238 141 Y CB 0.551 39.042 38.460 0.051 0.000 1.148 141 Y HN -0.127 nan 8.280 nan 0.000 0.525 142 K N 0.106 120.535 120.400 0.048 0.000 2.205 142 K HA 0.238 4.559 4.320 0.001 0.000 0.279 142 K C 0.798 177.387 176.600 -0.019 0.000 1.027 142 K CA -0.028 56.272 56.287 0.021 0.000 0.932 142 K CB 1.879 34.378 32.500 -0.002 0.000 1.032 142 K HN 0.025 nan 8.250 nan 0.000 0.466 143 S N 0.799 116.497 115.700 -0.004 0.000 2.406 143 S HA -0.098 4.373 4.470 0.001 0.000 0.228 143 S C 1.200 175.782 174.600 -0.030 0.000 1.020 143 S CA 0.984 59.173 58.200 -0.018 0.000 0.965 143 S CB 0.066 63.263 63.200 -0.005 0.000 0.798 143 S HN 0.713 nan 8.310 nan 0.000 0.488 144 S N 2.283 117.968 115.700 -0.024 0.000 2.704 144 S HA 0.232 4.703 4.470 0.001 0.000 0.241 144 S C -0.142 174.435 174.600 -0.039 0.000 1.264 144 S CA -0.880 57.303 58.200 -0.029 0.000 1.236 144 S CB -0.676 62.513 63.200 -0.019 0.000 0.928 144 S HN 0.461 nan 8.310 nan 0.000 0.492 145 K N 1.695 122.059 120.400 -0.060 0.000 2.297 145 K HA 0.296 4.616 4.320 0.001 0.000 0.286 145 K C 0.010 176.571 176.600 -0.066 0.000 1.053 145 K CA -0.802 55.436 56.287 -0.082 0.000 0.940 145 K CB 0.703 33.117 32.500 -0.143 0.000 1.019 145 K HN 0.414 nan 8.250 nan 0.000 0.475 146 K N 1.727 122.102 120.400 -0.043 0.000 2.237 146 K HA 0.297 4.617 4.320 0.001 0.000 0.270 146 K C -0.282 176.321 176.600 0.005 0.000 1.015 146 K CA -0.671 55.611 56.287 -0.009 0.000 0.949 146 K CB 0.897 33.414 32.500 0.029 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.693 126.533 122.820 0.032 0.000 2.488 147 A HA 0.216 4.537 4.320 0.001 0.000 0.249 147 A C -1.792 175.869 177.584 0.129 0.000 1.083 147 A CA -1.233 50.832 52.037 0.046 0.000 0.768 147 A CB -0.644 18.383 19.000 0.045 0.000 1.017 147 A HN 0.703 nan 8.150 nan 0.000 0.496 148 P HA 0.398 nan 4.420 nan 0.000 0.271 148 P C -0.927 176.438 177.300 0.108 0.000 1.216 148 P CA 0.243 63.359 63.100 0.027 0.000 0.771 148 P CB 0.329 31.988 31.700 -0.068 0.000 0.864 149 F N 0.102 120.013 119.950 -0.065 0.000 2.577 149 F HA 0.655 5.182 4.527 0.000 0.000 0.318 149 F C -0.523 175.208 175.800 -0.116 0.000 1.065 149 F CA -1.419 56.522 58.000 -0.098 0.000 0.929 149 F CB 1.576 40.472 39.000 -0.173 0.000 1.237 149 F HN -0.069 nan 8.300 nan 0.000 0.468 150 K N 1.921 122.313 120.400 -0.013 0.000 2.183 150 K HA 0.381 4.701 4.320 0.001 0.000 0.274 150 K C -0.891 175.694 176.600 -0.025 0.000 1.009 150 K CA -0.503 55.725 56.287 -0.099 0.000 0.888 150 K CB 1.797 34.266 32.500 -0.052 0.000 1.078 150 K HN 0.805 nan 8.250 nan 0.000 0.459 151 T N 3.173 117.657 114.554 -0.117 0.000 2.743 151 T HA 0.214 4.564 4.350 0.001 0.000 0.292 151 T C -0.014 174.617 174.700 -0.115 0.000 0.972 151 T CA -0.736 61.329 62.100 -0.059 0.000 0.967 151 T CB 0.237 69.069 68.868 -0.061 0.000 0.926 151 T HN 0.245 nan 8.240 nan 0.000 0.459 152 N N 4.116 122.771 118.700 -0.075 0.000 2.401 152 N HA 0.212 4.952 4.740 0.001 0.000 0.255 152 N C -0.672 174.775 175.510 -0.104 0.000 1.110 152 N CA -0.181 52.816 53.050 -0.089 0.000 0.949 152 N CB 0.898 39.354 38.487 -0.050 0.000 1.110 152 N HN 0.527 nan 8.380 nan 0.000 0.490 153 L N 2.804 123.925 121.223 -0.170 0.000 2.259 153 L HA 0.264 4.605 4.340 0.001 0.000 0.288 153 L C 0.431 177.292 176.870 -0.014 0.000 1.051 153 L CA -0.442 54.317 54.840 -0.135 0.000 0.824 153 L CB 0.507 42.357 42.059 -0.348 0.000 1.206 153 L HN 0.245 nan 8.230 nan 0.000 0.429 154 N N 5.976 124.712 118.700 0.060 0.000 2.521 154 N HA 0.259 5.000 4.740 0.001 0.000 0.236 154 N C -0.588 175.082 175.510 0.266 0.000 1.067 154 N CA -0.282 52.871 53.050 0.171 0.000 0.939 154 N CB 1.069 39.678 38.487 0.203 0.000 1.201 154 N HN 0.436 nan 8.380 nan 0.000 0.511 155 L N 3.298 124.656 121.223 0.225 0.000 2.367 155 L HA 0.354 4.695 4.340 0.001 0.000 0.275 155 L C 0.419 177.421 176.870 0.221 0.000 1.129 155 L CA -0.002 54.977 54.840 0.230 0.000 0.839 155 L CB 0.455 42.642 42.059 0.214 0.000 1.133 155 L HN 0.284 nan 8.230 nan 0.000 0.453 156 I N 2.872 123.575 120.570 0.222 0.000 2.382 156 I HA 0.292 4.462 4.170 0.001 0.000 0.286 156 I C -0.070 176.141 176.117 0.158 0.000 1.002 156 I CA 0.082 61.491 61.300 0.182 0.000 1.135 156 I CB 1.800 39.912 38.000 0.187 0.000 1.288 156 I HN 0.538 nan 8.210 nan 0.000 0.448 157 S N 3.900 119.677 115.700 0.127 0.000 2.547 157 S HA 0.294 4.764 4.470 0.001 0.000 0.281 157 S C 0.453 175.104 174.600 0.084 0.000 1.118 157 S CA -0.536 57.730 58.200 0.110 0.000 0.947 157 S CB 1.949 65.215 63.200 0.111 0.000 1.053 157 S HN 0.745 nan 8.310 nan 0.000 0.482 158 E N 1.719 121.962 120.200 0.072 0.000 2.216 158 E HA 0.047 4.398 4.350 0.001 0.000 0.192 158 E C 0.025 176.655 176.600 0.050 0.000 0.988 158 E CA 0.645 57.078 56.400 0.055 0.000 0.834 158 E CB 0.273 29.999 29.700 0.042 0.000 0.772 158 E HN 0.592 nan 8.360 nan 0.000 0.479 159 S N 0.530 116.262 115.700 0.053 0.000 2.440 159 S HA 0.370 4.841 4.470 0.001 0.000 0.142 159 S C -0.875 173.757 174.600 0.053 0.000 1.578 159 S CA -0.917 57.311 58.200 0.046 0.000 1.260 159 S CB 0.745 63.966 63.200 0.036 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.413 123.672 121.223 0.060 0.000 2.513 160 L HA 0.606 4.947 4.340 0.001 0.000 0.261 160 L C -1.232 175.676 176.870 0.063 0.000 0.945 160 L CA -0.582 54.297 54.840 0.065 0.000 0.848 160 L CB 2.010 44.114 42.059 0.075 0.000 1.334 160 L HN 0.540 nan 8.230 nan 0.000 0.407 161 I N 1.464 122.071 120.570 0.061 0.000 4.193 161 I HA 0.233 4.403 4.170 0.001 0.000 0.287 161 I C 0.658 176.805 176.117 0.051 0.000 1.175 161 I CA 0.057 61.389 61.300 0.054 0.000 1.320 161 I CB 0.221 38.249 38.000 0.047 0.000 1.523 161 I HN 0.478 nan 8.210 nan 0.000 0.450 162 E N 3.452 123.689 120.200 0.062 0.000 2.129 162 E HA 0.192 4.542 4.350 0.001 0.000 0.283 162 E C 0.244 176.879 176.600 0.059 0.000 1.080 162 E CA -0.048 56.385 56.400 0.054 0.000 0.867 162 E CB 0.947 30.693 29.700 0.077 0.000 1.056 162 E HN 0.387 nan 8.360 nan 0.000 0.404 163 L N 2.107 123.324 121.223 -0.011 0.000 2.910 163 L HA 0.368 4.708 4.340 0.001 0.000 0.252 163 L C 0.606 177.351 176.870 -0.209 0.000 1.195 163 L CA -0.393 54.389 54.840 -0.097 0.000 1.003 163 L CB 0.449 42.419 42.059 -0.148 0.000 1.328 163 L HN 0.157 nan 8.230 nan 0.000 0.540 164 D N 1.026 121.333 120.400 -0.154 0.000 2.218 164 D HA -0.134 4.506 4.640 0.001 0.000 0.204 164 D C 1.695 177.834 176.300 -0.269 0.000 0.976 164 D CA 1.431 55.309 54.000 -0.203 0.000 0.853 164 D CB -0.073 40.558 40.800 -0.282 0.000 0.939 164 D HN 0.474 nan 8.370 nan 0.000 0.481 165 F N 0.558 120.433 119.950 -0.125 0.000 2.293 165 F HA 0.012 4.539 4.527 0.000 0.000 0.300 165 F C 2.309 177.988 175.800 -0.202 0.000 1.086 165 F CA 0.395 58.321 58.000 -0.124 0.000 1.375 165 F CB -0.290 38.653 39.000 -0.095 0.000 1.045 165 F HN -0.043 nan 8.300 nan 0.000 0.516 166 I N -1.119 119.340 120.570 -0.186 0.000 2.277 166 I HA -0.240 3.930 4.170 0.001 0.000 0.243 166 I C 2.362 178.263 176.117 -0.359 0.000 1.094 166 I CA 0.892 61.931 61.300 -0.436 0.000 1.393 166 I CB -0.568 36.934 38.000 -0.829 0.000 1.078 166 I HN 0.094 nan 8.210 nan 0.000 0.417 167 H N 0.540 119.466 119.070 -0.239 0.000 2.456 167 H HA -0.173 4.383 4.556 0.000 0.000 0.296 167 H C 2.010 177.262 175.328 -0.127 0.000 1.079 167 H CA 1.321 57.266 56.048 -0.172 0.000 1.322 167 H CB -0.240 29.443 29.762 -0.132 0.000 1.388 167 H HN 0.462 nan 8.280 nan 0.000 0.538 168 E N 0.181 120.376 120.200 -0.009 0.000 2.072 168 E HA -0.090 4.260 4.350 0.001 0.000 0.191 168 E C 2.464 179.054 176.600 -0.017 0.000 0.985 168 E CA 0.817 57.206 56.400 -0.020 0.000 0.801 168 E CB -0.116 29.566 29.700 -0.030 0.000 0.750 168 E HN 0.462 nan 8.360 nan 0.000 0.452 169 G N 1.027 109.804 108.800 -0.038 0.000 2.408 169 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 169 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 169 G C 1.564 176.434 174.900 -0.049 0.000 1.150 169 G CA 0.674 45.748 45.100 -0.043 0.000 0.776 169 G HN 0.223 nan 8.290 nan 0.000 0.542 170 I N 1.868 122.399 120.570 -0.065 0.000 2.179 170 I HA -0.225 3.946 4.170 0.001 0.000 0.242 170 I C 3.174 179.282 176.117 -0.015 0.000 1.088 170 I CA 1.625 62.903 61.300 -0.036 0.000 1.357 170 I CB -0.202 37.797 38.000 -0.002 0.000 1.051 170 I HN 0.327 nan 8.210 nan 0.000 0.409 171 S N 0.825 116.519 115.700 -0.010 0.000 2.402 171 S HA -0.089 4.381 4.470 0.001 0.000 0.229 171 S C 1.959 176.554 174.600 -0.008 0.000 1.021 171 S CA 0.807 59.002 58.200 -0.008 0.000 0.974 171 S CB -0.731 62.461 63.200 -0.012 0.000 0.800 171 S HN 0.404 nan 8.310 nan 0.000 0.484 172 I N 2.215 122.778 120.570 -0.011 0.000 2.233 172 I HA -0.020 4.151 4.170 0.001 0.000 0.243 172 I C 2.942 179.050 176.117 -0.014 0.000 1.093 172 I CA 1.120 62.413 61.300 -0.011 0.000 1.380 172 I CB -1.017 36.980 38.000 -0.004 0.000 1.067 172 I HN 0.470 nan 8.210 nan 0.000 0.413 173 G N -0.063 108.730 108.800 -0.012 0.000 2.440 173 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 173 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 173 G C 1.580 176.471 174.900 -0.016 0.000 1.154 173 G CA 0.444 45.537 45.100 -0.012 0.000 0.767 173 G HN 0.399 nan 8.290 nan 0.000 0.552 174 Q N 0.232 120.027 119.800 -0.007 0.000 2.224 174 Q HA -0.017 4.323 4.340 0.001 0.000 0.203 174 Q C 2.918 178.913 176.000 -0.009 0.000 0.970 174 Q CA 1.137 56.941 55.803 0.001 0.000 0.865 174 Q CB 0.010 28.753 28.738 0.009 0.000 0.922 174 Q HN 0.458 nan 8.270 nan 0.000 0.445 175 S N 0.672 116.365 115.700 -0.011 0.000 2.387 175 S HA -0.059 4.412 4.470 0.001 0.000 0.226 175 S C 1.889 176.466 174.600 -0.038 0.000 1.026 175 S CA 0.719 58.912 58.200 -0.012 0.000 0.972 175 S CB -0.054 63.144 63.200 -0.004 0.000 0.814 175 S HN 0.295 nan 8.310 nan 0.000 0.477 176 I N 2.205 122.740 120.570 -0.058 0.000 2.252 176 I HA -0.179 3.992 4.170 0.001 0.000 0.245 176 I C 1.906 177.925 176.117 -0.163 0.000 1.102 176 I CA 0.877 62.119 61.300 -0.097 0.000 1.385 176 I CB -0.406 37.539 38.000 -0.092 0.000 1.064 176 I HN 0.204 nan 8.210 nan 0.000 0.414 177 N N 0.720 119.321 118.700 -0.165 0.000 2.244 177 N HA -0.147 4.593 4.740 0.001 0.000 0.183 177 N C 1.738 177.175 175.510 -0.121 0.000 1.016 177 N CA 0.938 53.843 53.050 -0.242 0.000 0.866 177 N CB -0.377 38.098 38.487 -0.020 0.000 0.980 177 N HN 0.224 nan 8.380 nan 0.000 0.430 178 L N 0.870 122.043 121.223 -0.085 0.000 2.046 178 L HA -0.004 4.337 4.340 0.001 0.000 0.208 178 L C 2.015 178.849 176.870 -0.061 0.000 1.077 178 L CA 1.491 56.257 54.840 -0.124 0.000 0.747 178 L CB -0.817 41.162 42.059 -0.133 0.000 0.896 178 L HN 0.119 nan 8.230 nan 0.000 0.432 179 A N -0.420 122.411 122.820 0.018 0.000 1.902 179 A HA -0.216 4.104 4.320 0.001 0.000 0.217 179 A C 2.423 180.031 177.584 0.041 0.000 1.181 179 A CA 1.775 53.877 52.037 0.108 0.000 0.623 179 A CB -0.557 18.461 19.000 0.029 0.000 0.818 179 A HN 0.496 nan 8.150 nan 0.000 0.443 180 R N -0.417 120.016 120.500 -0.111 0.000 2.081 180 R HA -0.133 4.208 4.340 0.001 0.000 0.235 180 R C 1.664 177.939 176.300 -0.043 0.000 1.131 180 R CA 1.511 57.505 56.100 -0.177 0.000 0.960 180 R CB -0.375 29.567 30.300 -0.597 0.000 0.856 180 R HN 0.468 nan 8.270 nan 0.000 0.436 181 D N -0.046 120.358 120.400 0.006 0.000 2.117 181 D HA -0.154 4.486 4.640 0.001 0.000 0.197 181 D C 1.659 177.910 176.300 -0.083 0.000 0.987 181 D CA 1.234 55.258 54.000 0.039 0.000 0.829 181 D CB -0.186 40.585 40.800 -0.048 0.000 0.961 181 D HN 0.075 nan 8.370 nan 0.000 0.460 182 F N 1.199 121.158 119.950 0.014 0.000 2.171 182 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 182 F C 2.719 178.450 175.800 -0.115 0.000 1.090 182 F CA 0.743 58.727 58.000 -0.028 0.000 1.293 182 F CB -0.638 38.383 39.000 0.035 0.000 1.013 182 F HN -0.129 nan 8.300 nan 0.000 0.486 183 S N -0.250 115.518 115.700 0.113 0.000 2.371 183 S HA -0.139 4.332 4.470 0.001 0.000 0.224 183 S C 1.791 176.465 174.600 0.122 0.000 1.029 183 S CA 1.020 59.301 58.200 0.135 0.000 0.978 183 S CB -0.337 62.962 63.200 0.164 0.000 0.833 183 S HN 0.348 nan 8.310 nan 0.000 0.466 184 N N 0.701 119.347 118.700 -0.091 0.000 2.459 184 N HA 0.114 4.855 4.740 0.001 0.000 0.181 184 N C 0.385 175.582 175.510 -0.521 0.000 1.046 184 N CA 0.228 53.039 53.050 -0.399 0.000 0.904 184 N CB -0.337 37.507 38.487 -1.072 0.000 0.964 184 N HN 0.333 nan 8.380 nan 0.000 0.444 185 M N 1.888 121.314 119.600 -0.289 0.000 2.260 185 M HA 0.068 4.548 4.480 0.001 0.000 0.348 185 M C -2.265 173.965 176.300 -0.117 0.000 1.342 185 M CA -1.266 54.012 55.300 -0.035 0.000 1.040 185 M CB 0.547 33.194 32.600 0.078 0.000 1.810 185 M HN -0.139 nan 8.290 nan 0.000 0.453 186 P HA 0.092 nan 4.420 nan 0.000 0.268 186 P C -2.214 174.992 177.300 -0.157 0.000 1.205 186 P CA -0.954 62.021 63.100 -0.207 0.000 0.771 186 P CB 0.020 31.533 31.700 -0.313 0.000 0.858 187 P HA -0.165 nan 4.420 nan 0.000 0.222 187 P C 0.757 177.950 177.300 -0.179 0.000 1.147 187 P CA 1.412 64.425 63.100 -0.146 0.000 0.790 187 P CB -0.163 31.444 31.700 -0.154 0.000 0.780 188 N N -0.057 118.531 118.700 -0.187 0.000 2.494 188 N HA -0.035 4.705 4.740 0.001 0.000 0.182 188 N C 1.302 176.734 175.510 -0.131 0.000 1.076 188 N CA 0.626 53.581 53.050 -0.158 0.000 0.908 188 N CB -0.918 37.490 38.487 -0.131 0.000 0.967 188 N HN 0.090 nan 8.380 nan 0.000 0.449 189 V N 0.210 120.062 119.914 -0.103 0.000 2.627 189 V HA 0.162 4.283 4.120 0.001 0.000 0.239 189 V C 0.825 176.900 176.094 -0.032 0.000 1.077 189 V CA 0.085 62.365 62.300 -0.034 0.000 1.103 189 V CB -0.154 31.700 31.823 0.052 0.000 0.802 189 V HN 0.142 nan 8.190 nan 0.000 0.482 190 L N 2.860 124.063 121.223 -0.033 0.000 2.328 190 L HA 0.378 4.719 4.340 0.001 0.000 0.280 190 L C 0.500 177.322 176.870 -0.080 0.000 1.111 190 L CA 0.357 55.190 54.840 -0.013 0.000 0.909 190 L CB 0.136 42.195 42.059 -0.001 0.000 1.277 190 L HN 0.474 nan 8.230 nan 0.000 0.433 191 T N 1.268 115.764 114.554 -0.098 0.000 2.912 191 T HA 0.490 4.840 4.350 0.001 0.000 0.280 191 T C -1.825 172.886 174.700 0.017 0.000 0.989 191 T CA -1.863 60.158 62.100 -0.131 0.000 0.995 191 T CB 1.223 69.869 68.868 -0.369 0.000 1.077 191 T HN 0.228 nan 8.240 nan 0.000 0.531 192 P HA -0.167 nan 4.420 nan 0.000 0.216 192 P C 1.723 179.089 177.300 0.110 0.000 1.153 192 P CA 1.196 64.367 63.100 0.118 0.000 0.858 192 P CB 0.053 31.798 31.700 0.075 0.000 0.789 193 Q N -0.455 119.385 119.800 0.067 0.000 2.020 193 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 193 Q C 2.016 178.055 176.000 0.066 0.000 0.982 193 Q CA 2.787 58.623 55.803 0.055 0.000 0.838 193 Q CB -0.682 28.088 28.738 0.053 0.000 0.899 193 Q HN 0.283 nan 8.270 nan 0.000 0.423 194 T N -1.278 113.319 114.554 0.073 0.000 2.867 194 T HA -0.137 4.214 4.350 0.001 0.000 0.268 194 T C 1.616 176.427 174.700 0.184 0.000 1.057 194 T CA 0.896 63.057 62.100 0.101 0.000 1.136 194 T CB -0.509 68.405 68.868 0.076 0.000 0.874 194 T HN 0.304 nan 8.240 nan 0.000 0.466 195 F N 3.019 122.969 119.950 -0.001 0.000 2.102 195 F HA 0.212 4.740 4.527 0.002 0.000 0.298 195 F C 2.633 178.389 175.800 -0.073 0.000 1.105 195 F CA 0.405 58.377 58.000 -0.048 0.000 1.239 195 F CB -1.179 37.763 39.000 -0.097 0.000 0.991 195 F HN 0.286 nan 8.300 nan 0.000 0.474 196 A N 0.066 122.819 122.820 -0.112 0.000 1.877 196 A HA -0.211 4.110 4.320 0.001 0.000 0.216 196 A C 2.163 179.697 177.584 -0.085 0.000 1.186 196 A CA 1.843 53.768 52.037 -0.187 0.000 0.620 196 A CB -0.957 17.989 19.000 -0.089 0.000 0.822 196 A HN 0.528 nan 8.150 nan 0.000 0.443 197 E N -0.292 119.908 120.200 0.000 0.000 2.110 197 E HA -0.200 4.150 4.350 0.001 0.000 0.193 197 E C 1.485 178.124 176.600 0.066 0.000 0.988 197 E CA 1.239 57.661 56.400 0.037 0.000 0.804 197 E CB -0.198 29.535 29.700 0.054 0.000 0.745 197 E HN 0.535 nan 8.360 nan 0.000 0.458 198 D N 0.392 120.855 120.400 0.106 0.000 2.144 198 D HA -0.107 4.534 4.640 0.001 0.000 0.200 198 D C 1.866 178.270 176.300 0.172 0.000 0.978 198 D CA 0.780 54.898 54.000 0.197 0.000 0.833 198 D CB -0.076 40.977 40.800 0.423 0.000 0.961 198 D HN 0.180 nan 8.370 nan 0.000 0.470 199 I N 0.046 120.628 120.570 0.020 0.000 2.252 199 I HA -0.207 3.963 4.170 0.001 0.000 0.245 199 I C 2.320 178.534 176.117 0.162 0.000 1.102 199 I CA 0.466 61.780 61.300 0.023 0.000 1.385 199 I CB -0.122 37.766 38.000 -0.186 0.000 1.064 199 I HN -0.109 nan 8.210 nan 0.000 0.414 200 V N 1.325 121.299 119.914 0.098 0.000 2.255 200 V HA -0.302 3.818 4.120 0.001 0.000 0.247 200 V C 2.176 178.341 176.094 0.119 0.000 1.051 200 V CA 2.088 64.457 62.300 0.115 0.000 1.018 200 V CB -0.830 31.031 31.823 0.063 0.000 0.641 200 V HN 0.463 nan 8.190 nan 0.000 0.445 201 N N -0.588 118.169 118.700 0.095 0.000 2.223 201 N HA -0.182 4.559 4.740 0.001 0.000 0.185 201 N C 1.809 177.351 175.510 0.053 0.000 1.016 201 N CA 1.719 54.812 53.050 0.072 0.000 0.863 201 N CB -0.490 38.038 38.487 0.069 0.000 0.983 201 N HN 0.733 nan 8.380 nan 0.000 0.429 202 H N -0.488 118.549 119.070 -0.055 0.000 2.357 202 H HA 0.024 4.581 4.556 0.002 0.000 0.301 202 H C 0.815 175.988 175.328 -0.257 0.000 1.082 202 H CA 1.491 57.415 56.048 -0.207 0.000 1.342 202 H CB -0.157 29.395 29.762 -0.350 0.000 1.389 202 H HN 0.062 nan 8.280 nan 0.000 0.511 203 F N 0.453 120.417 119.950 0.023 0.000 2.732 203 F HA 0.228 4.755 4.527 -0.000 0.000 0.303 203 F C 2.075 177.857 175.800 -0.031 0.000 1.110 203 F CA 0.031 58.011 58.000 -0.034 0.000 1.355 203 F CB -0.056 38.973 39.000 0.048 0.000 1.081 203 F HN 0.109 nan 8.300 nan 0.000 0.565 204 K N 0.569 121.028 120.400 0.097 0.000 2.032 204 K HA -0.156 4.164 4.320 0.001 0.000 0.209 204 K C 0.975 177.604 176.600 0.049 0.000 1.048 204 K CA 1.492 57.820 56.287 0.069 0.000 0.927 204 K CB 0.005 32.528 32.500 0.038 0.000 0.712 204 K HN 0.110 nan 8.250 nan 0.000 0.441 205 N N 0.934 119.647 118.700 0.021 0.000 2.279 205 N HA 0.005 4.745 4.740 0.001 0.000 0.226 205 N C -0.412 175.113 175.510 0.025 0.000 1.126 205 N CA 0.256 53.314 53.050 0.014 0.000 0.846 205 N CB 0.981 39.463 38.487 -0.008 0.000 1.050 205 N HN 0.352 nan 8.380 nan 0.000 0.502 206 T N -3.529 111.063 114.554 0.063 0.000 2.870 206 T HA 0.323 4.673 4.350 0.001 0.000 0.277 206 T C 1.080 175.832 174.700 0.088 0.000 1.000 206 T CA -0.641 61.511 62.100 0.087 0.000 0.982 206 T CB 2.153 71.120 68.868 0.165 0.000 1.249 206 T HN -0.198 nan 8.240 nan 0.000 0.589 207 K N -0.380 120.081 120.400 0.101 0.000 2.439 207 K HA 0.160 4.481 4.320 0.001 0.000 0.197 207 K C 0.111 176.768 176.600 0.095 0.000 1.041 207 K CA 0.152 56.499 56.287 0.100 0.000 0.970 207 K CB -0.150 32.439 32.500 0.149 0.000 0.773 207 K HN 0.451 nan 8.250 nan 0.000 0.479 208 V N 3.491 123.446 119.914 0.068 0.000 2.455 208 V HA 0.080 4.201 4.120 0.001 0.000 0.273 208 V C 0.004 176.057 176.094 -0.069 0.000 1.045 208 V CA -0.348 61.904 62.300 -0.079 0.000 0.976 208 V CB 1.148 32.675 31.823 -0.494 0.000 0.993 208 V HN 0.086 nan 8.190 nan 0.000 0.475 209 K N 3.991 124.352 120.400 -0.065 0.000 2.143 209 K HA 0.634 4.954 4.320 0.001 0.000 0.272 209 K C -0.807 175.765 176.600 -0.047 0.000 1.001 209 K CA -0.477 55.795 56.287 -0.026 0.000 0.915 209 K CB 2.155 34.651 32.500 -0.006 0.000 1.047 209 K HN 0.411 nan 8.250 nan 0.000 0.458 210 V N 1.948 121.865 119.914 0.005 0.000 2.531 210 V HA 0.174 4.294 4.120 0.001 0.000 0.301 210 V C -0.754 175.354 176.094 0.024 0.000 1.034 210 V CA -0.926 61.381 62.300 0.012 0.000 0.865 210 V CB 1.886 33.748 31.823 0.066 0.000 0.995 210 V HN 0.724 nan 8.190 nan 0.000 0.424 211 D N 3.231 123.644 120.400 0.022 0.000 2.375 211 D HA 0.627 5.268 4.640 0.001 0.000 0.247 211 D C -1.073 175.229 176.300 0.003 0.000 1.061 211 D CA -0.237 53.782 54.000 0.030 0.000 0.834 211 D CB 2.092 42.932 40.800 0.068 0.000 1.247 211 D HN 0.301 nan 8.370 nan 0.000 0.489 212 V N 4.279 124.188 119.914 -0.008 0.000 2.417 212 V HA 0.356 4.476 4.120 0.001 0.000 0.291 212 V C -0.062 176.005 176.094 -0.045 0.000 1.024 212 V CA -0.842 61.436 62.300 -0.036 0.000 0.861 212 V CB 1.550 33.356 31.823 -0.028 0.000 0.985 212 V HN 0.491 nan 8.190 nan 0.000 0.436 213 K N 4.052 124.395 120.400 -0.095 0.000 2.292 213 K HA 0.330 4.650 4.320 0.001 0.000 0.270 213 K C -0.194 176.347 176.600 -0.099 0.000 1.062 213 K CA -0.621 55.591 56.287 -0.124 0.000 0.916 213 K CB 0.567 32.909 32.500 -0.263 0.000 1.166 213 K HN 0.903 nan 8.250 nan 0.000 0.458 214 D N 2.072 122.449 120.400 -0.039 0.000 2.398 214 D HA -0.135 4.506 4.640 0.001 0.000 0.247 214 D C 1.015 177.344 176.300 0.048 0.000 1.227 214 D CA -0.138 53.872 54.000 0.016 0.000 0.980 214 D CB 0.286 41.109 40.800 0.039 0.000 1.106 214 D HN 0.430 nan 8.370 nan 0.000 0.493 215 Y N 0.120 120.398 120.300 -0.037 0.000 2.128 215 Y HA -0.203 4.347 4.550 0.001 0.000 0.284 215 Y C 1.618 177.509 175.900 -0.014 0.000 1.154 215 Y CA 2.125 60.208 58.100 -0.029 0.000 1.149 215 Y CB -0.360 38.094 38.460 -0.010 0.000 0.976 215 Y HN 0.340 nan 8.280 nan 0.000 0.505 216 D N -1.232 119.125 120.400 -0.072 0.000 2.219 216 D HA -0.117 4.523 4.640 0.001 0.000 0.205 216 D C 2.049 178.285 176.300 -0.107 0.000 0.970 216 D CA 1.706 55.620 54.000 -0.143 0.000 0.851 216 D CB -0.203 40.575 40.800 -0.038 0.000 0.943 216 D HN 0.400 nan 8.370 nan 0.000 0.488 217 T N 0.744 115.260 114.554 -0.062 0.000 2.857 217 T HA 0.007 4.357 4.350 0.001 0.000 0.266 217 T C 2.265 176.950 174.700 -0.024 0.000 1.048 217 T CA 0.270 62.351 62.100 -0.032 0.000 1.139 217 T CB -0.089 68.763 68.868 -0.025 0.000 0.874 217 T HN 0.119 nan 8.240 nan 0.000 0.455 218 L N 1.578 122.750 121.223 -0.086 0.000 2.012 218 L HA -0.133 4.208 4.340 0.001 0.000 0.210 218 L C 2.886 179.795 176.870 0.065 0.000 1.073 218 L CA 1.404 56.214 54.840 -0.050 0.000 0.748 218 L CB -0.910 41.081 42.059 -0.114 0.000 0.891 218 L HN 0.272 nan 8.230 nan 0.000 0.431 219 V N -3.251 116.599 119.914 -0.107 0.000 2.453 219 V HA -0.153 3.968 4.120 0.001 0.000 0.247 219 V C 2.525 178.608 176.094 -0.019 0.000 1.048 219 V CA 1.714 63.956 62.300 -0.097 0.000 1.049 219 V CB -0.713 30.961 31.823 -0.250 0.000 0.672 219 V HN 0.530 nan 8.190 nan 0.000 0.457 220 S N 0.224 115.914 115.700 -0.016 0.000 2.414 220 S HA -0.063 4.407 4.470 0.001 0.000 0.227 220 S C 1.775 176.406 174.600 0.052 0.000 1.022 220 S CA 1.218 59.425 58.200 0.012 0.000 0.958 220 S CB -0.557 62.645 63.200 0.004 0.000 0.797 220 S HN 0.742 nan 8.310 nan 0.000 0.493 221 E N 0.980 121.245 120.200 0.109 0.000 2.481 221 E HA 0.239 4.589 4.350 0.001 0.000 0.195 221 E C 0.947 177.599 176.600 0.086 0.000 1.047 221 E CA 0.194 56.685 56.400 0.152 0.000 0.867 221 E CB -0.097 29.777 29.700 0.290 0.000 0.858 221 E HN 0.736 nan 8.360 nan 0.000 0.513 222 G N 1.352 110.202 108.800 0.084 0.000 2.142 222 G HA2 -0.258 3.703 3.960 0.001 0.000 0.225 222 G HA3 -0.258 3.703 3.960 0.001 0.000 0.225 222 G C -0.054 174.808 174.900 -0.064 0.000 1.015 222 G CA -0.471 44.628 45.100 -0.002 0.000 0.716 222 G HN 0.219 nan 8.290 nan 0.000 0.508 223 F N 2.118 122.063 119.950 -0.008 0.000 2.651 223 F HA 0.398 4.925 4.527 0.000 0.000 0.369 223 F C 2.014 177.800 175.800 -0.023 0.000 1.187 223 F CA 0.599 58.591 58.000 -0.013 0.000 1.335 223 F CB 0.199 39.180 39.000 -0.032 0.000 1.707 223 F HN 0.158 nan 8.300 nan 0.000 0.637 224 G N 0.730 109.572 108.800 0.070 0.000 2.418 224 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 224 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 224 G C 1.649 176.531 174.900 -0.029 0.000 1.158 224 G CA 0.545 45.673 45.100 0.047 0.000 0.771 224 G HN 0.484 nan 8.290 nan 0.000 0.545 225 L N -0.479 120.741 121.223 -0.005 0.000 2.072 225 L HA 0.053 4.393 4.340 0.001 0.000 0.205 225 L C 2.660 179.496 176.870 -0.057 0.000 1.079 225 L CA 0.353 55.161 54.840 -0.053 0.000 0.752 225 L CB -0.471 41.591 42.059 0.005 0.000 0.906 225 L HN 0.209 nan 8.230 nan 0.000 0.436 226 L N 0.111 121.358 121.223 0.040 0.000 2.083 226 L HA -0.235 4.106 4.340 0.001 0.000 0.209 226 L C 2.590 179.483 176.870 0.038 0.000 1.083 226 L CA 1.726 56.599 54.840 0.055 0.000 0.752 226 L CB -0.741 41.386 42.059 0.113 0.000 0.899 226 L HN 0.299 nan 8.230 nan 0.000 0.433 227 Q N -0.684 119.146 119.800 0.049 0.000 2.050 227 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 227 Q C 2.121 178.098 176.000 -0.039 0.000 0.980 227 Q CA 1.939 57.794 55.803 0.086 0.000 0.840 227 Q CB -0.218 28.556 28.738 0.059 0.000 0.898 227 Q HN 0.622 nan 8.270 nan 0.000 0.424 228 A N 0.143 122.796 122.820 -0.278 0.000 1.908 228 A HA -0.148 4.172 4.320 0.001 0.000 0.218 228 A C 2.209 179.632 177.584 -0.268 0.000 1.181 228 A CA 1.707 53.399 52.037 -0.575 0.000 0.627 228 A CB -0.744 17.383 19.000 -1.455 0.000 0.818 228 A HN 0.323 nan 8.150 nan 0.000 0.445 229 V N -0.661 119.155 119.914 -0.163 0.000 2.379 229 V HA -0.091 4.029 4.120 0.001 0.000 0.245 229 V C 2.534 178.609 176.094 -0.032 0.000 1.044 229 V CA 1.911 64.171 62.300 -0.068 0.000 1.036 229 V CB -0.937 30.863 31.823 -0.037 0.000 0.664 229 V HN 0.624 nan 8.190 nan 0.000 0.453 230 G N 0.247 109.033 108.800 -0.023 0.000 2.986 230 G HA2 -0.046 3.914 3.960 0.001 0.000 0.213 230 G HA3 -0.046 3.914 3.960 0.001 0.000 0.213 230 G C 1.379 176.237 174.900 -0.069 0.000 1.156 230 G CA 0.397 45.480 45.100 -0.029 0.000 0.763 230 G HN 0.639 nan 8.290 nan 0.000 0.547 231 K N 0.135 120.517 120.400 -0.031 0.000 2.283 231 K HA 0.105 4.426 4.320 0.001 0.000 0.202 231 K C 2.109 178.688 176.600 -0.035 0.000 1.048 231 K CA 1.039 57.309 56.287 -0.028 0.000 0.948 231 K CB -0.178 32.372 32.500 0.084 0.000 0.742 231 K HN 0.063 nan 8.250 nan 0.000 0.458 232 G N 0.899 109.689 108.800 -0.015 0.000 2.744 232 G HA2 -0.098 3.862 3.960 0.001 0.000 0.211 232 G HA3 -0.098 3.862 3.960 0.001 0.000 0.211 232 G C 0.242 175.116 174.900 -0.044 0.000 1.143 232 G CA -0.027 45.070 45.100 -0.006 0.000 0.788 232 G HN 0.342 nan 8.290 nan 0.000 0.534 233 S N -0.933 114.724 115.700 -0.071 0.000 2.651 233 S HA 0.360 4.831 4.470 0.001 0.000 0.291 233 S C 1.305 175.802 174.600 -0.171 0.000 1.141 233 S CA -0.566 57.579 58.200 -0.093 0.000 1.027 233 S CB 1.847 65.024 63.200 -0.038 0.000 1.043 233 S HN 0.201 nan 8.310 nan 0.000 0.530 234 K N 1.186 121.428 120.400 -0.265 0.000 2.097 234 K HA -0.036 4.285 4.320 0.001 0.000 0.205 234 K C 0.042 176.391 176.600 -0.419 0.000 1.050 234 K CA 1.013 57.071 56.287 -0.382 0.000 0.938 234 K CB -0.166 32.021 32.500 -0.522 0.000 0.718 234 K HN 0.687 nan 8.250 nan 0.000 0.442 235 H N 2.095 121.111 119.070 -0.091 0.000 2.872 235 H HA 0.131 4.687 4.556 0.001 0.000 0.273 235 H C -0.287 174.960 175.328 -0.135 0.000 1.205 235 H CA -0.332 55.663 56.048 -0.089 0.000 1.342 235 H CB 0.482 30.214 29.762 -0.051 0.000 1.469 235 H HN -0.026 nan 8.280 nan 0.000 0.487 236 K N 3.884 124.198 120.400 -0.143 0.000 2.276 236 K HA 0.152 4.472 4.320 0.001 0.000 0.259 236 K C -2.100 174.412 176.600 -0.145 0.000 1.001 236 K CA -1.719 54.361 56.287 -0.344 0.000 0.927 236 K CB 0.321 32.358 32.500 -0.771 0.000 0.969 236 K HN 0.408 nan 8.250 nan 0.000 0.490 237 P HA 0.119 nan 4.420 nan 0.000 0.271 237 P C -0.354 176.968 177.300 0.037 0.000 1.233 237 P CA -0.038 63.068 63.100 0.010 0.000 0.789 237 P CB 0.682 32.411 31.700 0.049 0.000 0.951 238 R N 0.358 120.862 120.500 0.007 0.000 2.771 238 R HA 0.583 4.924 4.340 0.001 0.000 0.274 238 R C -0.968 175.272 176.300 -0.100 0.000 0.987 238 R CA -1.096 54.982 56.100 -0.036 0.000 0.908 238 R CB 1.530 31.820 30.300 -0.017 0.000 1.213 238 R HN 0.424 nan 8.270 nan 0.000 0.468 239 L N 1.569 122.677 121.223 -0.192 0.000 2.325 239 L HA 0.475 4.816 4.340 0.001 0.000 0.281 239 L C -1.117 175.648 176.870 -0.175 0.000 1.004 239 L CA -0.614 54.079 54.840 -0.246 0.000 0.823 239 L CB 1.904 43.645 42.059 -0.530 0.000 1.236 239 L HN 0.306 nan 8.230 nan 0.000 0.415 240 V N 3.660 123.504 119.914 -0.117 0.000 2.370 240 V HA 0.503 4.623 4.120 0.001 0.000 0.283 240 V C -0.017 176.056 176.094 -0.035 0.000 1.023 240 V CA -0.464 61.779 62.300 -0.095 0.000 0.857 240 V CB 1.527 33.255 31.823 -0.158 0.000 0.985 240 V HN 0.804 nan 8.190 nan 0.000 0.443 241 T N 6.628 121.184 114.554 0.003 0.000 2.771 241 T HA 0.681 5.032 4.350 0.001 0.000 0.281 241 T C -0.273 174.419 174.700 -0.014 0.000 0.982 241 T CA -0.105 62.027 62.100 0.053 0.000 0.978 241 T CB 0.860 69.838 68.868 0.183 0.000 0.930 241 T HN 0.408 nan 8.240 nan 0.000 0.447 242 I N 3.735 124.269 120.570 -0.061 0.000 2.410 242 I HA 0.356 4.526 4.170 0.001 0.000 0.286 242 I C 0.365 176.404 176.117 -0.130 0.000 1.009 242 I CA -0.756 60.472 61.300 -0.120 0.000 1.111 242 I CB 1.747 39.649 38.000 -0.162 0.000 1.262 242 I HN 0.633 nan 8.210 nan 0.000 0.443 243 T N 2.416 116.902 114.554 -0.113 0.000 2.797 243 T HA 0.540 4.890 4.350 0.001 0.000 0.279 243 T C -0.999 173.688 174.700 -0.023 0.000 0.991 243 T CA -0.766 61.285 62.100 -0.083 0.000 0.979 243 T CB 1.617 70.445 68.868 -0.067 0.000 0.943 243 T HN 0.413 nan 8.240 nan 0.000 0.444 244 Y N 2.778 122.996 120.300 -0.135 0.000 2.329 244 Y HA 0.457 5.008 4.550 0.001 0.000 0.328 244 Y C -1.113 174.745 175.900 -0.071 0.000 0.992 244 Y CA -1.295 56.737 58.100 -0.113 0.000 1.151 244 Y CB 1.448 39.833 38.460 -0.125 0.000 1.150 244 Y HN 0.701 nan 8.280 nan 0.000 0.450 245 N N 4.642 123.011 118.700 -0.553 0.000 2.801 245 N HA 0.188 4.928 4.740 0.001 0.000 0.235 245 N C 0.689 175.775 175.510 -0.707 0.000 1.069 245 N CA 0.319 53.070 53.050 -0.499 0.000 0.946 245 N CB 1.639 39.981 38.487 -0.241 0.000 1.212 245 N HN 1.076 nan 8.380 nan 0.000 0.509 246 G N 0.857 109.104 108.800 -0.921 0.000 2.712 246 G HA2 -0.164 3.796 3.960 0.001 0.000 0.212 246 G HA3 -0.164 3.796 3.960 0.001 0.000 0.212 246 G C 1.263 176.016 174.900 -0.243 0.000 1.142 246 G CA 0.501 45.213 45.100 -0.647 0.000 0.789 246 G HN 0.467 nan 8.290 nan 0.000 0.535 247 K N -1.723 118.556 120.400 -0.203 0.000 2.485 247 K HA 0.306 4.626 4.320 0.001 0.000 0.200 247 K C -0.509 176.031 176.600 -0.100 0.000 1.344 247 K CA -0.090 56.128 56.287 -0.115 0.000 0.948 247 K CB 0.793 33.243 32.500 -0.083 0.000 1.454 247 K HN -0.029 nan 8.250 nan 0.000 0.502 248 D N -0.131 120.206 120.400 -0.105 0.000 2.559 248 D HA 0.194 4.835 4.640 0.001 0.000 0.250 248 D C -0.149 176.104 176.300 -0.078 0.000 1.135 248 D CA -0.515 53.438 54.000 -0.077 0.000 0.955 248 D CB 2.361 43.127 40.800 -0.057 0.000 1.442 248 D HN -0.054 nan 8.370 nan 0.000 0.471 249 K N -0.142 120.224 120.400 -0.057 0.000 2.005 249 K HA 0.035 4.356 4.320 0.001 0.000 0.206 249 K C -0.384 176.195 176.600 -0.035 0.000 1.044 249 K CA 1.292 57.552 56.287 -0.046 0.000 0.942 249 K CB 0.187 32.667 32.500 -0.034 0.000 0.727 249 K HN 0.247 nan 8.250 nan 0.000 0.439 250 D N 1.353 121.735 120.400 -0.030 0.000 2.440 250 D HA 0.280 4.920 4.640 0.001 0.000 0.239 250 D C -0.937 175.349 176.300 -0.022 0.000 1.084 250 D CA -0.083 53.904 54.000 -0.021 0.000 0.843 250 D CB 1.381 42.170 40.800 -0.018 0.000 1.097 250 D HN 0.194 nan 8.370 nan 0.000 0.531 251 E N 0.420 120.609 120.200 -0.019 0.000 2.389 251 E HA 0.356 4.707 4.350 0.001 0.000 0.281 251 E C -1.523 175.072 176.600 -0.007 0.000 1.072 251 E CA -0.695 55.694 56.400 -0.017 0.000 0.845 251 E CB 2.081 31.764 29.700 -0.028 0.000 1.239 251 E HN 0.333 nan 8.360 nan 0.000 0.434 252 A N 4.254 127.073 122.820 -0.001 0.000 2.484 252 A HA 0.411 4.732 4.320 0.001 0.000 0.268 252 A C -2.101 175.493 177.584 0.016 0.000 1.114 252 A CA -0.688 51.356 52.037 0.011 0.000 0.780 252 A CB -0.318 18.689 19.000 0.013 0.000 1.061 252 A HN 0.204 nan 8.150 nan 0.000 0.505 253 P HA 0.369 nan 4.420 nan 0.000 0.276 253 P C -0.561 176.765 177.300 0.044 0.000 1.261 253 P CA -0.371 62.739 63.100 0.016 0.000 0.800 253 P CB 0.784 32.476 31.700 -0.014 0.000 1.066 254 I N 0.456 121.069 120.570 0.072 0.000 2.315 254 I HA 0.325 4.495 4.170 0.001 0.000 0.291 254 I C 0.647 176.813 176.117 0.081 0.000 1.006 254 I CA -0.718 60.657 61.300 0.125 0.000 1.265 254 I CB 1.067 39.209 38.000 0.237 0.000 1.387 254 I HN 0.300 nan 8.210 nan 0.000 0.475 255 A N 8.300 131.152 122.820 0.054 0.000 2.309 255 A HA 0.669 4.990 4.320 0.001 0.000 0.290 255 A C -0.472 177.160 177.584 0.079 0.000 1.206 255 A CA -0.304 51.745 52.037 0.021 0.000 0.850 255 A CB 0.115 19.104 19.000 -0.019 0.000 1.118 255 A HN 0.713 nan 8.150 nan 0.000 0.523 256 L N 4.096 125.386 121.223 0.112 0.000 2.316 256 L HA 0.418 4.759 4.340 0.001 0.000 0.280 256 L C -0.800 176.198 176.870 0.213 0.000 1.006 256 L CA -0.704 54.272 54.840 0.228 0.000 0.836 256 L CB 1.563 43.766 42.059 0.240 0.000 1.221 256 L HN 0.404 nan 8.230 nan 0.000 0.418 257 V N 1.962 122.026 119.914 0.250 0.000 2.427 257 V HA 0.738 4.858 4.120 0.001 0.000 0.286 257 V C 0.532 176.817 176.094 0.317 0.000 1.034 257 V CA -0.432 62.005 62.300 0.228 0.000 0.893 257 V CB 1.648 33.577 31.823 0.176 0.000 0.982 257 V HN 0.833 nan 8.190 nan 0.000 0.452 258 G N 2.848 111.801 108.800 0.254 0.000 2.566 258 G HA2 0.506 4.467 3.960 0.001 0.000 0.311 258 G HA3 0.506 4.467 3.960 0.001 0.000 0.311 258 G C -0.894 174.132 174.900 0.210 0.000 1.322 258 G CA -0.746 44.511 45.100 0.262 0.000 0.969 258 G HN 0.641 nan 8.290 nan 0.000 0.490 259 K N 1.467 121.993 120.400 0.210 0.000 2.349 259 K HA 0.357 4.677 4.320 0.001 0.000 0.289 259 K C 0.689 177.372 176.600 0.138 0.000 1.064 259 K CA -0.250 56.135 56.287 0.163 0.000 0.947 259 K CB 0.470 33.065 32.500 0.158 0.000 1.007 259 K HN 0.461 nan 8.250 nan 0.000 0.478 260 G N 6.206 115.084 108.800 0.131 0.000 4.486 260 G HA2 0.193 4.153 3.960 0.001 0.000 0.306 260 G HA3 0.193 4.153 3.960 0.001 0.000 0.306 260 G C -0.019 174.918 174.900 0.061 0.000 1.331 260 G CA -0.471 44.706 45.100 0.129 0.000 1.113 260 G HN 0.549 nan 8.290 nan 0.000 0.594 261 I N 3.152 123.741 120.570 0.032 0.000 2.389 261 I HA 0.025 4.196 4.170 0.001 0.000 0.295 261 I C 2.014 178.113 176.117 -0.031 0.000 1.117 261 I CA 0.226 61.530 61.300 0.006 0.000 1.317 261 I CB -0.107 37.892 38.000 -0.002 0.000 1.431 261 I HN 0.275 nan 8.210 nan 0.000 0.521 262 T N 3.504 118.041 114.554 -0.028 0.000 2.833 262 T HA -0.173 4.178 4.350 0.001 0.000 0.269 262 T C 0.378 175.103 174.700 0.042 0.000 1.054 262 T CA 1.116 63.182 62.100 -0.058 0.000 1.135 262 T CB -0.072 68.760 68.868 -0.061 0.000 0.869 262 T HN 0.438 nan 8.240 nan 0.000 0.466 263 Y N 0.316 120.567 120.300 -0.081 0.000 2.482 263 Y HA 0.477 5.029 4.550 0.002 0.000 0.334 263 Y C -2.134 173.734 175.900 -0.054 0.000 1.091 263 Y CA -1.837 56.216 58.100 -0.079 0.000 1.027 263 Y CB 2.060 40.471 38.460 -0.082 0.000 1.306 263 Y HN -0.005 nan 8.280 nan 0.000 0.446 264 D N 2.316 122.372 120.400 -0.573 0.000 2.453 264 D HA 0.241 4.881 4.640 0.001 0.000 0.238 264 D C 0.247 176.300 176.300 -0.411 0.000 1.088 264 D CA 0.030 53.827 54.000 -0.339 0.000 0.854 264 D CB 1.382 42.039 40.800 -0.238 0.000 1.076 264 D HN 0.493 nan 8.370 nan 0.000 0.533 265 S N 2.110 117.737 115.700 -0.121 0.000 2.501 265 S HA 0.273 4.743 4.470 0.001 0.000 0.220 265 S C 1.676 176.243 174.600 -0.056 0.000 0.997 265 S CA 0.579 58.766 58.200 -0.022 0.000 0.919 265 S CB 0.255 63.513 63.200 0.095 0.000 0.778 265 S HN 0.794 nan 8.310 nan 0.000 0.523 266 G N 0.489 109.250 108.800 -0.066 0.000 2.213 266 G HA2 0.184 4.144 3.960 0.001 0.000 0.226 266 G HA3 0.184 4.144 3.960 0.001 0.000 0.226 266 G C 1.167 176.048 174.900 -0.032 0.000 0.992 266 G CA 0.247 45.315 45.100 -0.054 0.000 0.632 266 G HN 1.771 nan 8.290 nan 0.000 0.511 267 G N -0.666 108.112 108.800 -0.037 0.000 2.539 267 G HA2 -0.193 3.767 3.960 0.001 0.000 0.256 267 G HA3 -0.193 3.767 3.960 0.001 0.000 0.256 267 G C 0.531 175.391 174.900 -0.067 0.000 1.233 267 G CA 0.622 45.700 45.100 -0.037 0.000 0.936 267 G HN 1.035 nan 8.290 nan 0.000 0.571 268 Y N 1.313 121.614 120.300 0.001 0.000 2.403 268 Y HA 0.113 4.663 4.550 0.001 0.000 0.291 268 Y C 2.711 178.601 175.900 -0.015 0.000 1.143 268 Y CA 1.746 59.845 58.100 -0.002 0.000 1.257 268 Y CB 0.068 38.531 38.460 0.006 0.000 0.984 268 Y HN 0.277 nan 8.280 nan 0.000 0.550 269 S N 1.146 116.905 115.700 0.098 0.000 4.183 269 S HA 0.134 4.604 4.470 0.001 0.000 0.195 269 S C 0.206 174.801 174.600 -0.009 0.000 1.421 269 S CA -0.356 57.857 58.200 0.021 0.000 0.920 269 S CB -1.124 62.058 63.200 -0.031 0.000 1.525 269 S HN 0.232 nan 8.310 nan 0.000 0.447 270 I N 2.169 122.735 120.570 -0.006 0.000 2.752 270 I HA 0.032 4.203 4.170 0.001 0.000 0.287 270 I C 0.429 176.532 176.117 -0.025 0.000 1.188 270 I CA -0.091 61.193 61.300 -0.027 0.000 1.427 270 I CB 0.502 38.482 38.000 -0.033 0.000 1.365 270 I HN 0.277 nan 8.210 nan 0.000 0.585 271 K N 4.491 124.873 120.400 -0.030 0.000 2.138 271 K HA 0.215 4.536 4.320 0.001 0.000 0.251 271 K C 0.220 176.810 176.600 -0.017 0.000 1.015 271 K CA -0.352 55.917 56.287 -0.029 0.000 0.917 271 K CB 0.661 33.136 32.500 -0.042 0.000 1.021 271 K HN 0.715 nan 8.250 nan 0.000 0.485 272 T N -1.356 113.191 114.554 -0.013 0.000 2.726 272 T HA 0.100 4.450 4.350 0.001 0.000 0.294 272 T C 1.099 175.796 174.700 -0.004 0.000 1.013 272 T CA -0.426 61.669 62.100 -0.007 0.000 0.996 272 T CB 0.676 69.541 68.868 -0.005 0.000 1.016 272 T HN 0.452 nan 8.240 nan 0.000 0.529 273 K N 0.594 120.994 120.400 -0.000 0.000 2.001 273 K HA -0.154 4.167 4.320 0.001 0.000 0.214 273 K C 2.218 178.820 176.600 0.005 0.000 1.050 273 K CA 1.878 58.167 56.287 0.003 0.000 0.934 273 K CB -0.319 32.182 32.500 0.003 0.000 0.718 273 K HN 0.512 nan 8.250 nan 0.000 0.443 274 N N 0.100 118.802 118.700 0.003 0.000 2.381 274 N HA -0.084 4.657 4.740 0.001 0.000 0.182 274 N C 1.733 177.243 175.510 0.001 0.000 1.025 274 N CA 1.096 54.148 53.050 0.005 0.000 0.888 274 N CB -0.391 38.100 38.487 0.006 0.000 0.965 274 N HN 0.333 nan 8.380 nan 0.000 0.438 275 G N 0.446 109.242 108.800 -0.006 0.000 2.421 275 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 275 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 275 G C 1.478 176.357 174.900 -0.035 0.000 1.143 275 G CA 0.198 45.287 45.100 -0.017 0.000 0.784 275 G HN 0.219 nan 8.290 nan 0.000 0.541 276 M N 0.754 120.339 119.600 -0.025 0.000 2.447 276 M HA 0.238 4.719 4.480 0.001 0.000 0.264 276 M C 1.629 177.918 176.300 -0.017 0.000 1.095 276 M CA -0.065 55.214 55.300 -0.034 0.000 1.125 276 M CB 0.031 32.653 32.600 0.036 0.000 1.389 276 M HN 0.213 nan 8.290 nan 0.000 0.459 277 A N 1.444 124.265 122.820 0.001 0.000 2.565 277 A HA 0.144 4.464 4.320 0.001 0.000 0.237 277 A C 1.233 178.813 177.584 -0.007 0.000 1.053 277 A CA 0.916 52.958 52.037 0.008 0.000 0.755 277 A CB -0.450 18.560 19.000 0.017 0.000 0.980 277 A HN 0.772 nan 8.150 nan 0.000 0.506 278 T N 0.004 114.540 114.554 -0.031 0.000 4.210 278 T HA -0.189 4.161 4.350 0.001 0.000 0.329 278 T C 0.533 175.157 174.700 -0.127 0.000 0.793 278 T CA 1.566 63.622 62.100 -0.074 0.000 1.935 278 T CB -2.078 66.914 68.868 0.206 0.000 1.918 278 T HN 0.714 nan 8.240 nan 0.000 0.875 279 M N 0.517 119.999 119.600 -0.196 0.000 2.561 279 M HA 0.160 4.640 4.480 0.001 0.000 0.238 279 M C 2.096 178.183 176.300 -0.354 0.000 1.131 279 M CA 1.227 56.327 55.300 -0.334 0.000 1.046 279 M CB -0.411 31.821 32.600 -0.614 0.000 1.532 279 M HN 0.838 nan 8.290 nan 0.000 0.497 280 K N -0.922 119.307 120.400 -0.285 0.000 2.365 280 K HA -0.059 4.261 4.320 0.001 0.000 0.199 280 K C 0.790 177.234 176.600 -0.260 0.000 1.045 280 K CA 1.034 57.175 56.287 -0.243 0.000 0.962 280 K CB -0.326 31.968 32.500 -0.343 0.000 0.759 280 K HN 0.073 nan 8.250 nan 0.000 0.469 281 F N 1.778 121.683 119.950 -0.074 0.000 2.731 281 F HA 0.115 4.643 4.527 0.002 0.000 0.304 281 F C 0.875 176.633 175.800 -0.070 0.000 1.133 281 F CA -0.352 57.604 58.000 -0.073 0.000 1.380 281 F CB -0.193 38.771 39.000 -0.060 0.000 1.079 281 F HN 0.068 nan 8.300 nan 0.000 0.550 282 D N 0.279 120.702 120.400 0.038 0.000 2.349 282 D HA -0.042 4.598 4.640 0.001 0.000 0.224 282 D C 1.545 177.853 176.300 0.014 0.000 1.029 282 D CA 0.651 54.655 54.000 0.007 0.000 0.879 282 D CB 0.045 40.802 40.800 -0.072 0.000 0.906 282 D HN 0.214 nan 8.370 nan 0.000 0.528 283 M N -2.699 116.901 119.600 0.001 0.000 2.412 283 M HA 0.320 4.800 4.480 0.001 0.000 0.315 283 M C 1.286 177.591 176.300 0.009 0.000 1.092 283 M CA -0.343 54.941 55.300 -0.027 0.000 0.974 283 M CB -0.601 31.892 32.600 -0.178 0.000 1.437 283 M HN -0.188 nan 8.290 nan 0.000 0.524 284 C N 1.544 120.881 119.300 0.061 0.000 2.403 284 C HA -0.062 4.398 4.460 0.001 0.000 0.277 284 C C 2.854 177.894 174.990 0.084 0.000 1.248 284 C CA 1.792 60.852 59.018 0.070 0.000 1.762 284 C CB -1.559 26.217 27.740 0.060 0.000 2.014 284 C HN 0.847 nan 8.230 nan 0.000 0.486 285 G N 0.278 109.152 108.800 0.123 0.000 2.446 285 G HA2 -0.115 3.846 3.960 0.001 0.000 0.217 285 G HA3 -0.115 3.846 3.960 0.001 0.000 0.217 285 G C 1.882 176.877 174.900 0.159 0.000 1.168 285 G CA 1.169 46.379 45.100 0.184 0.000 0.771 285 G HN 0.633 nan 8.290 nan 0.000 0.551 286 A N 1.092 124.008 122.820 0.160 0.000 1.898 286 A HA 0.301 4.621 4.320 0.001 0.000 0.216 286 A C 2.837 180.530 177.584 0.182 0.000 1.181 286 A CA 2.248 54.401 52.037 0.193 0.000 0.620 286 A CB -0.828 18.351 19.000 0.297 0.000 0.819 286 A HN 0.834 nan 8.150 nan 0.000 0.442 287 A N 0.399 123.319 122.820 0.167 0.000 1.908 287 A HA -0.214 4.106 4.320 0.001 0.000 0.218 287 A C 1.865 179.509 177.584 0.100 0.000 1.181 287 A CA 1.981 54.122 52.037 0.174 0.000 0.627 287 A CB -0.653 18.441 19.000 0.157 0.000 0.818 287 A HN 0.540 nan 8.150 nan 0.000 0.445 288 N N -0.081 118.631 118.700 0.020 0.000 2.270 288 N HA -0.072 4.669 4.740 0.001 0.000 0.181 288 N C 1.544 176.948 175.510 -0.178 0.000 1.016 288 N CA 1.283 54.279 53.050 -0.090 0.000 0.870 288 N CB -0.497 37.903 38.487 -0.145 0.000 0.979 288 N HN 0.260 nan 8.380 nan 0.000 0.431 289 V N 0.414 120.242 119.914 -0.144 0.000 2.295 289 V HA -0.160 3.961 4.120 0.001 0.000 0.246 289 V C 2.307 178.383 176.094 -0.030 0.000 1.049 289 V CA 1.115 63.341 62.300 -0.125 0.000 1.024 289 V CB -0.480 31.344 31.823 0.002 0.000 0.648 289 V HN 0.071 nan 8.190 nan 0.000 0.447 290 V N 0.968 120.904 119.914 0.036 0.000 2.332 290 V HA -0.221 3.900 4.120 0.001 0.000 0.248 290 V C 2.631 178.808 176.094 0.139 0.000 1.055 290 V CA 2.253 64.626 62.300 0.122 0.000 1.038 290 V CB -1.473 30.417 31.823 0.113 0.000 0.651 290 V HN 0.618 nan 8.190 nan 0.000 0.450 291 G N -0.164 108.675 108.800 0.066 0.000 2.418 291 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 291 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 291 G C 1.582 176.480 174.900 -0.004 0.000 1.158 291 G CA 1.083 46.200 45.100 0.029 0.000 0.771 291 G HN 0.492 nan 8.290 nan 0.000 0.545 292 I N 0.523 121.058 120.570 -0.059 0.000 2.179 292 I HA -0.154 4.017 4.170 0.001 0.000 0.242 292 I C 2.649 178.738 176.117 -0.047 0.000 1.088 292 I CA 0.919 62.174 61.300 -0.075 0.000 1.357 292 I CB -0.183 37.735 38.000 -0.138 0.000 1.051 292 I HN 0.147 nan 8.210 nan 0.000 0.409 293 I N 0.388 120.940 120.570 -0.030 0.000 2.315 293 I HA -0.264 3.907 4.170 0.001 0.000 0.248 293 I C 2.583 178.666 176.117 -0.056 0.000 1.117 293 I CA 1.208 62.458 61.300 -0.084 0.000 1.404 293 I CB -0.322 37.616 38.000 -0.102 0.000 1.071 293 I HN 0.228 nan 8.210 nan 0.000 0.419 294 E N 1.675 121.965 120.200 0.149 0.000 2.085 294 E HA -0.236 4.114 4.350 0.001 0.000 0.194 294 E C 2.111 178.743 176.600 0.055 0.000 0.994 294 E CA 1.889 58.428 56.400 0.232 0.000 0.801 294 E CB -0.163 29.682 29.700 0.242 0.000 0.743 294 E HN 0.423 nan 8.360 nan 0.000 0.453 295 A N 0.756 123.576 122.820 0.000 0.000 1.873 295 A HA 0.035 4.355 4.320 0.001 0.000 0.215 295 A C 2.474 180.010 177.584 -0.080 0.000 1.186 295 A CA 1.980 53.999 52.037 -0.031 0.000 0.616 295 A CB -1.080 17.903 19.000 -0.029 0.000 0.823 295 A HN 0.412 nan 8.150 nan 0.000 0.442 296 A N 0.376 123.113 122.820 -0.138 0.000 1.933 296 A HA -0.114 4.207 4.320 0.001 0.000 0.218 296 A C 2.526 179.877 177.584 -0.388 0.000 1.175 296 A CA 2.472 54.383 52.037 -0.211 0.000 0.628 296 A CB -0.923 17.945 19.000 -0.220 0.000 0.814 296 A HN 0.964 nan 8.150 nan 0.000 0.444 297 S N -0.422 114.945 115.700 -0.555 0.000 2.371 297 S HA -0.106 4.365 4.470 0.001 0.000 0.224 297 S C 1.991 176.512 174.600 -0.132 0.000 1.029 297 S CA 1.028 58.902 58.200 -0.543 0.000 0.978 297 S CB -0.407 62.531 63.200 -0.436 0.000 0.833 297 S HN 0.586 nan 8.310 nan 0.000 0.466 298 R N 0.641 121.095 120.500 -0.078 0.000 2.148 298 R HA 0.252 4.592 4.340 0.001 0.000 0.223 298 R C 1.903 178.187 176.300 -0.027 0.000 1.088 298 R CA 1.008 57.092 56.100 -0.027 0.000 0.985 298 R CB -0.404 29.890 30.300 -0.011 0.000 0.880 298 R HN 0.426 nan 8.270 nan 0.000 0.451 299 L N 0.433 121.634 121.223 -0.037 0.000 2.558 299 L HA 0.026 4.367 4.340 0.001 0.000 0.225 299 L C 0.210 177.081 176.870 0.001 0.000 1.128 299 L CA 0.245 55.071 54.840 -0.023 0.000 0.868 299 L CB -0.123 41.921 42.059 -0.026 0.000 1.006 299 L HN 0.229 nan 8.230 nan 0.000 0.454 300 Q N 0.809 120.627 119.800 0.029 0.000 2.451 300 Q HA -0.186 4.155 4.340 0.001 0.000 0.305 300 Q C -0.459 175.614 176.000 0.122 0.000 1.345 300 Q CA 0.249 56.117 55.803 0.109 0.000 0.854 300 Q CB -1.608 27.169 28.738 0.065 0.000 1.162 300 Q HN 0.461 nan 8.270 nan 0.000 0.440 301 L N 1.590 122.900 121.223 0.145 0.000 2.416 301 L HA 0.182 4.522 4.340 0.001 0.000 0.272 301 L C -1.256 175.696 176.870 0.136 0.000 1.161 301 L CA -1.632 53.274 54.840 0.110 0.000 0.845 301 L CB 0.081 42.188 42.059 0.081 0.000 1.119 301 L HN 0.020 nan 8.230 nan 0.000 0.464 302 P HA 0.072 nan 4.420 nan 0.000 0.226 302 P C -0.791 176.498 177.300 -0.019 0.000 1.783 302 P CA 0.108 63.204 63.100 -0.006 0.000 0.980 302 P CB -0.253 31.432 31.700 -0.025 0.000 1.967 303 V N -1.402 118.523 119.914 0.018 0.000 2.925 303 V HA 0.598 4.719 4.120 0.001 0.000 0.311 303 V C -0.593 175.486 176.094 -0.025 0.000 1.104 303 V CA -1.184 61.124 62.300 0.013 0.000 0.954 303 V CB 2.424 34.281 31.823 0.056 0.000 1.022 303 V HN -0.081 nan 8.190 nan 0.000 0.427 304 N N 2.852 121.531 118.700 -0.035 0.000 2.426 304 N HA 0.724 5.465 4.740 0.001 0.000 0.275 304 N C -0.911 174.619 175.510 0.033 0.000 1.019 304 N CA -0.155 52.862 53.050 -0.056 0.000 0.941 304 N CB 1.520 39.967 38.487 -0.066 0.000 1.123 304 N HN 0.791 nan 8.380 nan 0.000 0.486 305 I N 1.022 121.633 120.570 0.069 0.000 2.498 305 I HA 0.327 4.497 4.170 0.001 0.000 0.290 305 I C -0.583 175.528 176.117 -0.010 0.000 1.032 305 I CA -1.095 60.254 61.300 0.081 0.000 1.073 305 I CB 2.413 40.506 38.000 0.155 0.000 1.251 305 I HN 0.026 nan 8.210 nan 0.000 0.426 306 V N 5.560 125.430 119.914 -0.074 0.000 2.409 306 V HA 0.787 4.908 4.120 0.001 0.000 0.291 306 V C 0.008 176.029 176.094 -0.121 0.000 1.020 306 V CA -0.075 62.106 62.300 -0.198 0.000 0.848 306 V CB 1.507 33.041 31.823 -0.481 0.000 0.990 306 V HN 0.836 nan 8.190 nan 0.000 0.430 307 G N 5.538 114.282 108.800 -0.095 0.000 2.368 307 G HA2 0.598 4.559 3.960 0.001 0.000 0.320 307 G HA3 0.598 4.559 3.960 0.001 0.000 0.320 307 G C -1.211 173.689 174.900 -0.000 0.000 1.158 307 G CA -0.422 44.664 45.100 -0.023 0.000 0.912 307 G HN 0.808 nan 8.290 nan 0.000 0.456 308 V N 3.570 123.524 119.914 0.066 0.000 2.409 308 V HA 0.462 4.582 4.120 0.001 0.000 0.291 308 V C -0.170 175.992 176.094 0.113 0.000 1.020 308 V CA -0.607 61.768 62.300 0.125 0.000 0.848 308 V CB 1.344 33.310 31.823 0.240 0.000 0.990 308 V HN 0.608 nan 8.190 nan 0.000 0.430 309 L N 4.265 125.528 121.223 0.066 0.000 2.325 309 L HA 0.795 5.135 4.340 0.001 0.000 0.281 309 L C 0.282 177.182 176.870 0.050 0.000 1.004 309 L CA -0.693 54.186 54.840 0.066 0.000 0.823 309 L CB 1.842 43.909 42.059 0.013 0.000 1.236 309 L HN 0.689 nan 8.230 nan 0.000 0.415 310 A N 3.033 125.905 122.820 0.086 0.000 2.366 310 A HA 0.556 4.877 4.320 0.001 0.000 0.322 310 A C -0.337 177.294 177.584 0.078 0.000 1.397 310 A CA -0.338 51.736 52.037 0.063 0.000 0.984 310 A CB 0.018 19.071 19.000 0.089 0.000 1.149 310 A HN 0.774 nan 8.150 nan 0.000 0.540 311 C N 2.506 121.844 119.300 0.063 0.000 2.303 311 C HA 0.915 5.376 4.460 0.001 0.000 0.326 311 C C 0.708 175.735 174.990 0.061 0.000 1.285 311 C CA 0.032 59.111 59.018 0.101 0.000 1.675 311 C CB 0.001 27.839 27.740 0.163 0.000 2.289 311 C HN 1.098 nan 8.230 nan 0.000 0.512 312 A N 2.525 125.378 122.820 0.054 0.000 2.599 312 A HA 0.800 5.120 4.320 0.001 0.000 0.290 312 A C -1.522 176.083 177.584 0.035 0.000 1.101 312 A CA -0.466 51.591 52.037 0.033 0.000 0.674 312 A CB 1.135 20.148 19.000 0.022 0.000 1.277 312 A HN 0.783 nan 8.150 nan 0.000 0.419 313 E N 0.843 121.063 120.200 0.033 0.000 2.185 313 E HA 0.293 4.643 4.350 0.001 0.000 0.261 313 E C -1.197 175.429 176.600 0.043 0.000 0.879 313 E CA -0.635 55.800 56.400 0.058 0.000 0.756 313 E CB 0.903 30.654 29.700 0.085 0.000 1.152 313 E HN 0.540 nan 8.360 nan 0.000 0.416 314 N N 5.711 124.437 118.700 0.043 0.000 2.448 314 N HA 0.129 4.870 4.740 0.001 0.000 0.250 314 N C -0.996 174.534 175.510 0.033 0.000 1.136 314 N CA 0.285 53.347 53.050 0.020 0.000 0.953 314 N CB 0.224 38.707 38.487 -0.007 0.000 1.251 314 N HN 0.499 nan 8.380 nan 0.000 0.502 315 M N 2.197 121.805 119.600 0.012 0.000 2.727 315 M HA 0.485 4.965 4.480 0.001 0.000 0.300 315 M C -0.258 176.002 176.300 -0.068 0.000 1.246 315 M CA -0.773 54.520 55.300 -0.011 0.000 0.835 315 M CB 1.648 34.241 32.600 -0.011 0.000 1.755 315 M HN 0.143 nan 8.290 nan 0.000 0.473 316 I N 2.484 122.974 120.570 -0.133 0.000 2.354 316 I HA 0.354 4.525 4.170 0.001 0.000 0.292 316 I C -0.108 175.917 176.117 -0.152 0.000 0.989 316 I CA -0.357 60.782 61.300 -0.268 0.000 1.188 316 I CB 1.110 38.834 38.000 -0.460 0.000 1.342 316 I HN 0.708 nan 8.210 nan 0.000 0.457 317 N N 4.622 123.284 118.700 -0.063 0.000 3.364 317 N HA 0.075 4.816 4.740 0.001 0.000 0.294 317 N C 0.238 175.823 175.510 0.124 0.000 1.562 317 N CA -0.758 52.300 53.050 0.013 0.000 0.862 317 N CB 0.465 38.952 38.487 -0.001 0.000 1.691 317 N HN 0.585 nan 8.380 nan 0.000 0.572 318 E N -1.029 119.227 120.200 0.093 0.000 2.267 318 E HA -0.017 4.334 4.350 0.001 0.000 0.197 318 E C 0.660 177.329 176.600 0.115 0.000 0.998 318 E CA 1.518 57.981 56.400 0.105 0.000 0.830 318 E CB -0.109 29.627 29.700 0.061 0.000 0.751 318 E HN 0.561 nan 8.360 nan 0.000 0.491 319 A N 1.194 124.086 122.820 0.120 0.000 2.630 319 A HA 0.228 4.548 4.320 0.001 0.000 0.287 319 A C 0.458 178.131 177.584 0.147 0.000 1.040 319 A CA -0.120 51.987 52.037 0.116 0.000 0.971 319 A CB 0.346 19.400 19.000 0.090 0.000 1.241 319 A HN 0.244 nan 8.150 nan 0.000 0.558 320 S N 0.455 116.273 115.700 0.198 0.000 2.608 320 S HA 0.520 4.991 4.470 0.001 0.000 0.261 320 S C 0.640 175.392 174.600 0.253 0.000 1.314 320 S CA -0.262 58.060 58.200 0.204 0.000 0.992 320 S CB 0.066 63.375 63.200 0.182 0.000 0.935 320 S HN 0.716 nan 8.310 nan 0.000 0.564 321 M N 0.344 120.080 119.600 0.226 0.000 2.252 321 M HA 0.397 4.877 4.480 0.001 0.000 0.333 321 M C -0.730 175.717 176.300 0.245 0.000 1.111 321 M CA 0.245 55.710 55.300 0.275 0.000 1.140 321 M CB -0.166 32.576 32.600 0.236 0.000 1.538 321 M HN 0.583 nan 8.290 nan 0.000 0.448 322 K N 1.821 122.318 120.400 0.163 0.000 2.435 322 K HA 0.646 4.967 4.320 0.001 0.000 0.251 322 K C -2.887 173.736 176.600 0.038 0.000 0.954 322 K CA -1.984 54.321 56.287 0.030 0.000 0.820 322 K CB 1.463 33.878 32.500 -0.143 0.000 1.292 322 K HN 0.333 nan 8.250 nan 0.000 0.436 323 P HA -0.026 nan 4.420 nan 0.000 0.265 323 P C -0.632 176.654 177.300 -0.023 0.000 1.193 323 P CA 0.775 63.875 63.100 0.001 0.000 0.765 323 P CB 0.329 32.022 31.700 -0.011 0.000 0.823 324 D N -0.846 119.543 120.400 -0.019 0.000 2.277 324 D HA -0.118 4.523 4.640 0.001 0.000 0.167 324 D C -0.239 176.007 176.300 -0.089 0.000 0.974 324 D CA 0.916 54.890 54.000 -0.043 0.000 1.013 324 D CB -1.487 39.283 40.800 -0.050 0.000 1.086 324 D HN 0.402 nan 8.370 nan 0.000 0.498 325 D N 0.601 120.933 120.400 -0.113 0.000 2.455 325 D HA 0.276 4.916 4.640 0.001 0.000 0.241 325 D C 0.203 176.254 176.300 -0.415 0.000 1.138 325 D CA 0.366 54.183 54.000 -0.306 0.000 0.877 325 D CB 1.010 41.637 40.800 -0.287 0.000 1.187 325 D HN -0.096 nan 8.370 nan 0.000 0.451 326 V N 3.760 123.330 119.914 -0.574 0.000 2.448 326 V HA 0.451 4.571 4.120 0.001 0.000 0.295 326 V C -0.390 175.348 176.094 -0.593 0.000 1.025 326 V CA -0.678 61.382 62.300 -0.400 0.000 0.859 326 V CB 0.796 32.513 31.823 -0.177 0.000 0.988 326 V HN 0.308 nan 8.190 nan 0.000 0.431 327 F N 1.002 120.985 119.950 0.056 0.000 2.579 327 F HA 0.623 5.150 4.527 0.000 0.000 0.324 327 F C 0.593 176.423 175.800 0.051 0.000 1.058 327 F CA -0.819 57.213 58.000 0.053 0.000 0.944 327 F CB 2.040 41.078 39.000 0.063 0.000 1.245 327 F HN 0.268 nan 8.300 nan 0.000 0.477 328 T N 1.901 116.602 114.554 0.245 0.000 2.743 328 T HA 0.636 4.987 4.350 0.001 0.000 0.292 328 T C 0.183 174.944 174.700 0.100 0.000 0.972 328 T CA -0.597 61.580 62.100 0.129 0.000 0.967 328 T CB 0.938 69.850 68.868 0.074 0.000 0.926 328 T HN 0.751 nan 8.240 nan 0.000 0.459 329 A N 2.581 125.447 122.820 0.078 0.000 2.366 329 A HA 0.427 4.747 4.320 0.001 0.000 0.250 329 A C 1.604 179.126 177.584 -0.104 0.000 1.099 329 A CA -0.471 51.575 52.037 0.016 0.000 0.794 329 A CB -0.052 19.007 19.000 0.097 0.000 1.056 329 A HN 0.837 nan 8.150 nan 0.000 0.499 330 L N 1.114 122.215 121.223 -0.202 0.000 2.131 330 L HA -0.136 4.204 4.340 0.001 0.000 0.210 330 L C 2.636 179.188 176.870 -0.530 0.000 1.092 330 L CA 2.761 57.407 54.840 -0.323 0.000 0.759 330 L CB -0.551 41.285 42.059 -0.373 0.000 0.903 330 L HN 0.849 nan 8.230 nan 0.000 0.435 331 S N -1.282 113.933 115.700 -0.808 0.000 2.474 331 S HA 0.099 4.570 4.470 0.001 0.000 0.235 331 S C 1.722 176.049 174.600 -0.454 0.000 0.997 331 S CA 0.692 58.168 58.200 -1.206 0.000 0.949 331 S CB -0.406 62.301 63.200 -0.821 0.000 0.766 331 S HN 0.773 nan 8.310 nan 0.000 0.517 332 G N 0.381 109.037 108.800 -0.239 0.000 2.194 332 G HA2 -0.218 3.743 3.960 0.001 0.000 0.236 332 G HA3 -0.218 3.743 3.960 0.001 0.000 0.236 332 G C -0.214 174.650 174.900 -0.059 0.000 0.987 332 G CA 0.036 45.071 45.100 -0.109 0.000 0.635 332 G HN 0.603 nan 8.290 nan 0.000 0.520 333 E N 1.636 121.801 120.200 -0.058 0.000 2.366 333 E HA 0.467 4.817 4.350 0.001 0.000 0.266 333 E C 0.707 177.333 176.600 0.044 0.000 1.051 333 E CA 0.386 56.778 56.400 -0.014 0.000 0.884 333 E CB 0.685 30.363 29.700 -0.036 0.000 1.006 333 E HN 0.388 nan 8.360 nan 0.000 0.417 334 T N -1.232 113.347 114.554 0.043 0.000 2.845 334 T HA 0.436 4.787 4.350 0.001 0.000 0.288 334 T C -0.169 174.598 174.700 0.113 0.000 0.980 334 T CA -0.887 61.256 62.100 0.073 0.000 1.071 334 T CB 0.850 69.741 68.868 0.039 0.000 0.941 334 T HN 0.105 nan 8.240 nan 0.000 0.487 335 V N 2.948 122.964 119.914 0.171 0.000 2.483 335 V HA 0.408 4.528 4.120 0.001 0.000 0.297 335 V C 0.115 176.322 176.094 0.188 0.000 1.027 335 V CA -0.925 61.518 62.300 0.239 0.000 0.855 335 V CB 1.473 33.518 31.823 0.370 0.000 0.995 335 V HN 1.039 nan 8.190 nan 0.000 0.424 336 E N 3.659 123.950 120.200 0.151 0.000 2.229 336 E HA 0.425 4.775 4.350 0.001 0.000 0.283 336 E C -1.132 175.545 176.600 0.129 0.000 1.030 336 E CA -0.432 56.025 56.400 0.094 0.000 0.836 336 E CB 1.592 31.332 29.700 0.067 0.000 1.068 336 E HN 0.507 nan 8.360 nan 0.000 0.401 337 V N 6.956 126.941 119.914 0.118 0.000 2.368 337 V HA 0.074 4.194 4.120 0.001 0.000 0.266 337 V C 0.820 176.954 176.094 0.068 0.000 1.045 337 V CA -0.266 62.109 62.300 0.126 0.000 0.899 337 V CB 1.190 33.143 31.823 0.217 0.000 1.006 337 V HN 0.878 nan 8.190 nan 0.000 0.470 338 M N 2.870 122.501 119.600 0.052 0.000 2.367 338 M HA 0.294 4.775 4.480 0.001 0.000 0.256 338 M C 0.390 176.664 176.300 -0.043 0.000 1.091 338 M CA 0.420 55.737 55.300 0.028 0.000 1.049 338 M CB -0.253 32.389 32.600 0.070 0.000 1.406 338 M HN 0.668 nan 8.290 nan 0.000 0.498 339 N N 0.302 118.945 118.700 -0.094 0.000 2.549 339 N HA 0.134 4.875 4.740 0.001 0.000 0.290 339 N C 0.427 175.868 175.510 -0.114 0.000 1.122 339 N CA 0.167 53.088 53.050 -0.215 0.000 0.885 339 N CB 1.310 39.412 38.487 -0.642 0.000 1.455 339 N HN 0.062 nan 8.380 nan 0.000 0.521 340 T N -0.924 113.601 114.554 -0.049 0.000 3.085 340 T HA -0.041 4.310 4.350 0.001 0.000 0.263 340 T C 0.980 175.661 174.700 -0.033 0.000 1.127 340 T CA 0.757 62.857 62.100 -0.001 0.000 1.103 340 T CB 0.084 68.990 68.868 0.064 0.000 0.921 340 T HN 0.313 nan 8.240 nan 0.000 0.510 341 D N 1.733 122.089 120.400 -0.073 0.000 2.355 341 D HA 0.210 4.851 4.640 0.001 0.000 0.218 341 D C 1.274 177.532 176.300 -0.070 0.000 1.004 341 D CA 0.188 54.145 54.000 -0.073 0.000 0.880 341 D CB -0.291 40.459 40.800 -0.083 0.000 0.911 341 D HN 0.541 nan 8.370 nan 0.000 0.528 342 A N 1.128 123.896 122.820 -0.087 0.000 3.197 342 A HA 0.107 4.427 4.320 0.001 0.000 0.263 342 A C 1.476 179.024 177.584 -0.059 0.000 1.524 342 A CA -0.271 51.729 52.037 -0.063 0.000 1.176 342 A CB -0.357 18.604 19.000 -0.065 0.000 1.096 342 A HN 0.185 nan 8.150 nan 0.000 0.655 343 E N 0.125 120.303 120.200 -0.036 0.000 2.230 343 E HA -0.054 4.296 4.350 0.001 0.000 0.192 343 E C 1.528 178.125 176.600 -0.004 0.000 0.987 343 E CA 1.261 57.648 56.400 -0.022 0.000 0.841 343 E CB -0.794 28.896 29.700 -0.017 0.000 0.783 343 E HN 0.373 nan 8.360 nan 0.000 0.481 344 G N 2.858 111.663 108.800 0.008 0.000 2.421 344 G HA2 -0.336 3.624 3.960 0.001 0.000 0.216 344 G HA3 -0.336 3.624 3.960 0.001 0.000 0.216 344 G C 1.883 176.816 174.900 0.056 0.000 1.171 344 G CA 1.385 46.511 45.100 0.044 0.000 0.775 344 G HN 0.449 nan 8.290 nan 0.000 0.543 345 R N 0.299 120.815 120.500 0.026 0.000 2.152 345 R HA 0.103 4.444 4.340 0.001 0.000 0.232 345 R C 2.295 178.675 176.300 0.134 0.000 1.117 345 R CA 1.077 57.213 56.100 0.060 0.000 0.981 345 R CB -0.628 29.639 30.300 -0.055 0.000 0.870 345 R HN 0.395 nan 8.270 nan 0.000 0.451 346 L N 1.589 122.842 121.223 0.049 0.000 2.044 346 L HA -0.106 4.234 4.340 0.001 0.000 0.205 346 L C 2.740 179.636 176.870 0.044 0.000 1.075 346 L CA 1.154 56.045 54.840 0.085 0.000 0.747 346 L CB -0.501 41.576 42.059 0.030 0.000 0.903 346 L HN 0.150 nan 8.230 nan 0.000 0.435 347 V N -2.638 117.302 119.914 0.044 0.000 2.548 347 V HA -0.180 3.941 4.120 0.001 0.000 0.249 347 V C 2.208 178.348 176.094 0.076 0.000 1.055 347 V CA 1.201 63.536 62.300 0.058 0.000 1.065 347 V CB -0.626 31.233 31.823 0.060 0.000 0.681 347 V HN 0.325 nan 8.190 nan 0.000 0.462 348 L N 0.694 121.966 121.223 0.082 0.000 2.093 348 L HA -0.002 4.339 4.340 0.001 0.000 0.208 348 L C 3.050 179.945 176.870 0.043 0.000 1.085 348 L CA 1.506 56.409 54.840 0.105 0.000 0.755 348 L CB -0.850 41.290 42.059 0.135 0.000 0.904 348 L HN 0.416 nan 8.230 nan 0.000 0.435 349 A N 0.005 122.761 122.820 -0.106 0.000 1.883 349 A HA -0.269 4.051 4.320 0.001 0.000 0.217 349 A C 1.946 179.280 177.584 -0.417 0.000 1.186 349 A CA 2.242 53.927 52.037 -0.585 0.000 0.624 349 A CB -0.590 17.721 19.000 -1.149 0.000 0.822 349 A HN 0.340 nan 8.150 nan 0.000 0.444 350 D N -0.364 119.936 120.400 -0.167 0.000 2.144 350 D HA 0.017 4.658 4.640 0.001 0.000 0.200 350 D C 2.221 178.682 176.300 0.269 0.000 0.978 350 D CA 1.436 55.465 54.000 0.050 0.000 0.833 350 D CB -0.337 40.561 40.800 0.163 0.000 0.961 350 D HN 0.416 nan 8.370 nan 0.000 0.470 351 A N 0.254 123.223 122.820 0.249 0.000 1.897 351 A HA -0.090 4.230 4.320 0.001 0.000 0.215 351 A C 2.473 180.246 177.584 0.315 0.000 1.181 351 A CA 0.941 53.169 52.037 0.317 0.000 0.620 351 A CB -0.632 18.503 19.000 0.225 0.000 0.821 351 A HN 0.132 nan 8.150 nan 0.000 0.443 352 V N -1.326 118.731 119.914 0.238 0.000 2.358 352 V HA -0.221 3.899 4.120 0.001 0.000 0.246 352 V C 2.261 178.503 176.094 0.247 0.000 1.047 352 V CA 2.091 64.521 62.300 0.216 0.000 1.035 352 V CB -0.865 31.114 31.823 0.261 0.000 0.658 352 V HN 0.621 nan 8.190 nan 0.000 0.452 353 F N -0.181 119.872 119.950 0.172 0.000 2.134 353 F HA -0.242 4.285 4.527 0.000 0.000 0.299 353 F C 2.289 178.184 175.800 0.158 0.000 1.097 353 F CA 1.962 60.061 58.000 0.165 0.000 1.264 353 F CB -0.422 38.684 39.000 0.177 0.000 1.001 353 F HN 0.265 nan 8.300 nan 0.000 0.479 354 Y N 0.546 120.970 120.300 0.207 0.000 2.242 354 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 354 Y C 2.296 178.308 175.900 0.187 0.000 1.137 354 Y CA 1.358 59.569 58.100 0.184 0.000 1.181 354 Y CB -0.881 37.808 38.460 0.382 0.000 0.989 354 Y HN 0.056 nan 8.280 nan 0.000 0.527 355 A N 0.180 123.092 122.820 0.153 0.000 1.972 355 A HA -0.224 4.097 4.320 0.001 0.000 0.219 355 A C 2.042 179.636 177.584 0.017 0.000 1.169 355 A CA 1.809 53.891 52.037 0.075 0.000 0.635 355 A CB -0.871 18.177 19.000 0.079 0.000 0.810 355 A HN 0.554 nan 8.150 nan 0.000 0.446 356 N N -0.129 118.525 118.700 -0.077 0.000 2.459 356 N HA -0.101 4.640 4.740 0.001 0.000 0.181 356 N C 1.751 177.138 175.510 -0.205 0.000 1.046 356 N CA 0.889 53.854 53.050 -0.142 0.000 0.904 356 N CB -0.205 38.164 38.487 -0.197 0.000 0.964 356 N HN 0.499 nan 8.380 nan 0.000 0.444 357 Q N -0.886 118.743 119.800 -0.286 0.000 2.170 357 Q HA -0.135 4.206 4.340 0.001 0.000 0.203 357 Q C 0.937 176.742 176.000 -0.325 0.000 0.976 357 Q CA 1.003 56.594 55.803 -0.353 0.000 0.858 357 Q CB -0.332 28.129 28.738 -0.461 0.000 0.907 357 Q HN 0.618 nan 8.270 nan 0.000 0.433 358 Y N 1.164 121.321 120.300 -0.238 0.000 2.632 358 Y HA -0.037 4.514 4.550 0.001 0.000 0.301 358 Y C 0.312 176.141 175.900 -0.118 0.000 1.172 358 Y CA 0.250 58.250 58.100 -0.167 0.000 1.328 358 Y CB -0.057 38.308 38.460 -0.159 0.000 1.016 358 Y HN 0.173 nan 8.280 nan 0.000 0.529 359 Q N -0.186 119.607 119.800 -0.011 0.000 2.453 359 Q HA -0.194 4.147 4.340 0.001 0.000 0.350 359 Q C -2.619 173.386 176.000 0.008 0.000 1.447 359 Q CA -0.347 55.441 55.803 -0.024 0.000 0.968 359 Q CB -1.329 27.386 28.738 -0.039 0.000 1.175 359 Q HN 0.263 nan 8.270 nan 0.000 0.354 360 P HA 0.063 nan 4.420 nan 0.000 0.278 360 P C 0.540 177.852 177.300 0.021 0.000 1.258 360 P CA -0.211 62.901 63.100 0.020 0.000 0.811 360 P CB 1.040 32.747 31.700 0.011 0.000 1.063 361 S N 0.015 115.740 115.700 0.042 0.000 2.406 361 S HA 0.076 4.546 4.470 0.001 0.000 0.228 361 S C 0.726 175.366 174.600 0.066 0.000 1.020 361 S CA 0.541 58.773 58.200 0.054 0.000 0.965 361 S CB -0.315 62.929 63.200 0.073 0.000 0.798 361 S HN 0.393 nan 8.310 nan 0.000 0.488 362 V N 0.435 120.392 119.914 0.071 0.000 3.048 362 V HA 0.548 4.668 4.120 0.001 0.000 0.303 362 V C -2.001 174.093 176.094 -0.000 0.000 1.214 362 V CA -1.204 61.126 62.300 0.050 0.000 0.984 362 V CB 2.168 34.051 31.823 0.100 0.000 1.054 362 V HN 0.433 nan 8.190 nan 0.000 0.430 363 I N 6.311 126.828 120.570 -0.088 0.000 2.378 363 I HA 0.536 4.707 4.170 0.001 0.000 0.291 363 I C -0.347 175.643 176.117 -0.211 0.000 0.992 363 I CA -0.385 60.796 61.300 -0.199 0.000 1.154 363 I CB 1.837 39.581 38.000 -0.427 0.000 1.315 363 I HN 0.462 nan 8.210 nan 0.000 0.448 364 M N 5.821 125.364 119.600 -0.096 0.000 2.190 364 M HA 0.308 4.788 4.480 0.001 0.000 0.312 364 M C -1.286 174.955 176.300 -0.098 0.000 0.990 364 M CA -0.685 54.560 55.300 -0.092 0.000 0.927 364 M CB 1.841 34.447 32.600 0.009 0.000 1.571 364 M HN 0.533 nan 8.290 nan 0.000 0.427 365 D N 1.681 122.011 120.400 -0.117 0.000 2.252 365 D HA 0.672 5.313 4.640 0.001 0.000 0.245 365 D C -1.396 174.795 176.300 -0.181 0.000 1.009 365 D CA -0.393 53.626 54.000 0.032 0.000 0.870 365 D CB 1.194 42.158 40.800 0.274 0.000 1.251 365 D HN 0.280 nan 8.370 nan 0.000 0.460 366 F N 0.948 121.065 119.950 0.278 0.000 2.507 366 F HA 0.719 5.245 4.527 -0.002 0.000 0.328 366 F C 0.004 175.921 175.800 0.195 0.000 1.136 366 F CA -0.749 57.392 58.000 0.235 0.000 0.930 366 F CB 2.320 41.413 39.000 0.154 0.000 1.166 366 F HN 0.688 nan 8.300 nan 0.000 0.436 367 A N 0.777 123.786 122.820 0.316 0.000 2.547 367 A HA 0.656 4.977 4.320 0.001 0.000 0.297 367 A C -0.525 177.173 177.584 0.191 0.000 1.056 367 A CA -0.880 51.306 52.037 0.247 0.000 0.688 367 A CB 1.087 20.251 19.000 0.274 0.000 1.282 367 A HN 0.702 nan 8.150 nan 0.000 0.400 368 T N 1.554 116.197 114.554 0.148 0.000 3.364 368 T HA 0.451 4.802 4.350 0.001 0.000 0.323 368 T C 0.849 175.612 174.700 0.105 0.000 1.323 368 T CA -0.330 61.835 62.100 0.108 0.000 1.073 368 T CB -0.578 68.337 68.868 0.078 0.000 1.150 368 T HN 0.462 nan 8.240 nan 0.000 0.727 369 L N 1.771 123.075 121.223 0.135 0.000 2.115 369 L HA 0.193 4.533 4.340 0.001 0.000 0.200 369 L C 1.012 177.941 176.870 0.099 0.000 1.094 369 L CA 0.579 55.499 54.840 0.133 0.000 0.769 369 L CB -0.211 41.969 42.059 0.201 0.000 0.931 369 L HN 0.512 nan 8.230 nan 0.000 0.455 370 T N -1.067 113.557 114.554 0.115 0.000 2.823 370 T HA 0.350 4.701 4.350 0.001 0.000 0.279 370 T C 0.825 175.573 174.700 0.080 0.000 0.998 370 T CA -0.196 61.963 62.100 0.099 0.000 0.994 370 T CB 1.869 70.813 68.868 0.126 0.000 0.960 370 T HN 0.292 nan 8.240 nan 0.000 0.448 371 G N 1.104 109.940 108.800 0.060 0.000 2.422 371 G HA2 -0.007 3.953 3.960 0.001 0.000 0.218 371 G HA3 -0.007 3.953 3.960 0.001 0.000 0.218 371 G C 1.638 176.570 174.900 0.054 0.000 1.140 371 G CA 0.614 45.742 45.100 0.046 0.000 0.775 371 G HN 0.827 nan 8.290 nan 0.000 0.545 372 A N 1.145 124.006 122.820 0.068 0.000 1.972 372 A HA 0.286 4.606 4.320 0.001 0.000 0.219 372 A C 2.756 180.394 177.584 0.090 0.000 1.169 372 A CA 2.023 54.103 52.037 0.073 0.000 0.635 372 A CB -0.586 18.461 19.000 0.078 0.000 0.810 372 A HN 0.688 nan 8.150 nan 0.000 0.446 373 A N 0.059 122.949 122.820 0.116 0.000 1.933 373 A HA -0.070 4.250 4.320 0.001 0.000 0.218 373 A C 2.074 179.704 177.584 0.078 0.000 1.175 373 A CA 1.492 53.607 52.037 0.131 0.000 0.628 373 A CB -0.554 18.549 19.000 0.173 0.000 0.814 373 A HN 0.512 nan 8.150 nan 0.000 0.444 374 I N -0.438 120.165 120.570 0.055 0.000 2.252 374 I HA -0.184 3.986 4.170 0.001 0.000 0.245 374 I C 2.250 178.382 176.117 0.024 0.000 1.102 374 I CA 0.961 62.277 61.300 0.028 0.000 1.385 374 I CB -0.325 37.685 38.000 0.016 0.000 1.064 374 I HN 0.133 nan 8.210 nan 0.000 0.414 375 V N 1.136 121.068 119.914 0.030 0.000 2.407 375 V HA -0.282 3.838 4.120 0.001 0.000 0.248 375 V C 2.688 178.794 176.094 0.021 0.000 1.055 375 V CA 1.940 64.254 62.300 0.023 0.000 1.049 375 V CB -1.074 30.765 31.823 0.027 0.000 0.662 375 V HN 0.483 nan 8.190 nan 0.000 0.455 376 A N -0.256 122.584 122.820 0.033 0.000 1.841 376 A HA -0.036 4.284 4.320 0.001 0.000 0.214 376 A C 2.037 179.624 177.584 0.005 0.000 1.195 376 A CA 1.701 53.754 52.037 0.027 0.000 0.611 376 A CB -0.325 18.706 19.000 0.052 0.000 0.835 376 A HN 0.500 nan 8.150 nan 0.000 0.443 377 L N -1.748 119.483 121.223 0.012 0.000 2.731 377 L HA 0.410 4.751 4.340 0.001 0.000 0.240 377 L C 1.023 177.891 176.870 -0.002 0.000 1.120 377 L CA 0.215 55.054 54.840 -0.003 0.000 0.913 377 L CB -0.081 42.000 42.059 0.036 0.000 1.213 377 L HN 0.675 nan 8.230 nan 0.000 0.515 378 G N 0.815 109.615 108.800 0.000 0.000 2.712 378 G HA2 -0.286 3.675 3.960 0.001 0.000 0.683 378 G HA3 -0.286 3.675 3.960 0.001 0.000 0.683 378 G C -0.190 174.702 174.900 -0.012 0.000 1.320 378 G CA -0.028 45.069 45.100 -0.004 0.000 0.847 378 G HN 0.218 nan 8.290 nan 0.000 0.553 379 D N -0.595 119.792 120.400 -0.023 0.000 2.317 379 D HA 0.044 4.684 4.640 0.001 0.000 0.211 379 D C 1.833 178.080 176.300 -0.088 0.000 0.966 379 D CA 1.648 55.620 54.000 -0.047 0.000 0.876 379 D CB 0.155 40.931 40.800 -0.040 0.000 0.927 379 D HN 0.496 nan 8.370 nan 0.000 0.519 380 D N -1.033 119.329 120.400 -0.063 0.000 2.369 380 D HA 0.058 4.698 4.640 0.001 0.000 0.211 380 D C -0.141 176.113 176.300 -0.077 0.000 1.077 380 D CA -0.014 53.938 54.000 -0.081 0.000 0.842 380 D CB 0.028 40.822 40.800 -0.010 0.000 0.947 380 D HN 0.053 nan 8.370 nan 0.000 0.509 381 K N 0.167 120.543 120.400 -0.041 0.000 2.318 381 K HA 0.741 5.061 4.320 0.001 0.000 0.249 381 K C -0.872 175.734 176.600 0.009 0.000 0.942 381 K CA -1.010 55.319 56.287 0.070 0.000 0.808 381 K CB 2.665 35.300 32.500 0.224 0.000 1.189 381 K HN 0.017 nan 8.250 nan 0.000 0.428 382 A N 1.181 124.060 122.820 0.098 0.000 2.303 382 A HA 0.715 5.035 4.320 0.001 0.000 0.317 382 A C -0.687 176.992 177.584 0.159 0.000 1.149 382 A CA -0.634 51.480 52.037 0.127 0.000 0.822 382 A CB 0.964 20.145 19.000 0.303 0.000 1.131 382 A HN 0.735 nan 8.150 nan 0.000 0.493 383 A N 1.038 123.930 122.820 0.119 0.000 2.274 383 A HA 0.690 5.011 4.320 0.001 0.000 0.309 383 A C 0.222 177.755 177.584 -0.085 0.000 1.226 383 A CA 0.169 52.202 52.037 -0.006 0.000 0.853 383 A CB 0.308 19.327 19.000 0.032 0.000 1.146 383 A HN 2.027 nan 8.150 nan 0.000 0.518 384 A N 2.193 124.847 122.820 -0.276 0.000 2.330 384 A HA 0.844 5.165 4.320 0.001 0.000 0.327 384 A C -1.080 176.153 177.584 -0.585 0.000 1.155 384 A CA -0.376 51.465 52.037 -0.327 0.000 0.803 384 A CB 0.468 19.381 19.000 -0.145 0.000 1.208 384 A HN 0.699 nan 8.150 nan 0.000 0.477 385 F N 0.727 120.548 119.950 -0.216 0.000 2.529 385 F HA 0.515 5.042 4.527 -0.001 0.000 0.320 385 F C 0.212 175.910 175.800 -0.170 0.000 1.118 385 F CA -0.542 57.389 58.000 -0.115 0.000 0.915 385 F CB 2.338 41.330 39.000 -0.014 0.000 1.161 385 F HN 0.708 nan 8.300 nan 0.000 0.445 386 E N 0.392 120.614 120.200 0.037 0.000 2.202 386 E HA 0.655 5.006 4.350 0.001 0.000 0.272 386 E C -0.992 175.613 176.600 0.009 0.000 0.951 386 E CA -0.911 55.482 56.400 -0.011 0.000 0.813 386 E CB 2.047 31.729 29.700 -0.030 0.000 1.151 386 E HN 0.337 nan 8.360 nan 0.000 0.398 387 S N 2.729 118.429 115.700 -0.000 0.000 2.775 387 S HA 0.348 4.819 4.470 0.001 0.000 0.277 387 S C -0.886 173.727 174.600 0.022 0.000 1.156 387 S CA -0.425 57.774 58.200 -0.003 0.000 1.081 387 S CB -0.931 62.241 63.200 -0.047 0.000 1.054 387 S HN 0.761 nan 8.310 nan 0.000 0.482 388 N N 1.996 120.704 118.700 0.014 0.000 2.741 388 N HA -0.170 4.571 4.740 0.001 0.000 0.250 388 N C -0.448 175.077 175.510 0.024 0.000 1.115 388 N CA 1.052 54.112 53.050 0.017 0.000 0.724 388 N CB -1.378 37.119 38.487 0.017 0.000 1.090 388 N HN 0.635 nan 8.380 nan 0.000 0.558 389 S N -2.124 113.588 115.700 0.020 0.000 2.598 389 S HA 0.283 4.754 4.470 0.001 0.000 0.209 389 S C 0.558 175.164 174.600 0.009 0.000 1.029 389 S CA -0.875 57.337 58.200 0.020 0.000 1.172 389 S CB 0.992 64.201 63.200 0.016 0.000 1.427 389 S HN 0.269 nan 8.310 nan 0.000 0.418 390 K N 0.969 121.377 120.400 0.014 0.000 2.097 390 K HA -0.018 4.302 4.320 0.001 0.000 0.206 390 K C 1.534 178.147 176.600 0.021 0.000 1.049 390 K CA 1.712 58.007 56.287 0.012 0.000 0.933 390 K CB -0.174 32.336 32.500 0.015 0.000 0.717 390 K HN 0.431 nan 8.250 nan 0.000 0.442 391 V N 1.285 121.220 119.914 0.035 0.000 2.283 391 V HA -0.227 3.894 4.120 0.001 0.000 0.243 391 V C 2.171 178.309 176.094 0.073 0.000 1.039 391 V CA 1.611 63.943 62.300 0.053 0.000 1.016 391 V CB -0.291 31.568 31.823 0.060 0.000 0.650 391 V HN 0.292 nan 8.190 nan 0.000 0.449 392 I N -0.343 120.275 120.570 0.081 0.000 2.286 392 I HA -0.246 3.925 4.170 0.001 0.000 0.248 392 I C 2.384 178.506 176.117 0.009 0.000 1.115 392 I CA 1.265 62.626 61.300 0.103 0.000 1.392 392 I CB -0.353 37.705 38.000 0.096 0.000 1.065 392 I HN 0.305 nan 8.210 nan 0.000 0.418 393 L N 1.162 122.375 121.223 -0.018 0.000 2.017 393 L HA -0.209 4.132 4.340 0.001 0.000 0.208 393 L C 2.073 178.942 176.870 -0.003 0.000 1.073 393 L CA 1.972 56.789 54.840 -0.038 0.000 0.745 393 L CB -0.852 41.173 42.059 -0.057 0.000 0.894 393 L HN 0.158 nan 8.230 nan 0.000 0.432 394 N N 0.104 118.815 118.700 0.017 0.000 2.149 394 N HA -0.196 4.545 4.740 0.001 0.000 0.188 394 N C 1.461 176.998 175.510 0.045 0.000 1.019 394 N CA 1.540 54.606 53.050 0.028 0.000 0.857 394 N CB -0.389 38.119 38.487 0.034 0.000 0.997 394 N HN 0.439 nan 8.380 nan 0.000 0.426 395 D N 0.107 120.554 120.400 0.079 0.000 2.097 395 D HA -0.048 4.592 4.640 0.001 0.000 0.195 395 D C 1.990 178.356 176.300 0.109 0.000 0.989 395 D CA 0.668 54.745 54.000 0.128 0.000 0.827 395 D CB -0.248 40.700 40.800 0.247 0.000 0.966 395 D HN 0.287 nan 8.370 nan 0.000 0.456 396 I N 0.303 120.903 120.570 0.051 0.000 2.252 396 I HA -0.202 3.968 4.170 0.001 0.000 0.245 396 I C 2.226 178.341 176.117 -0.003 0.000 1.102 396 I CA 0.598 61.900 61.300 0.003 0.000 1.385 396 I CB -0.093 37.870 38.000 -0.062 0.000 1.064 396 I HN -0.009 nan 8.210 nan 0.000 0.414 397 L N -0.155 121.063 121.223 -0.009 0.000 2.131 397 L HA -0.225 4.116 4.340 0.001 0.000 0.210 397 L C 2.673 179.506 176.870 -0.062 0.000 1.092 397 L CA 1.075 55.880 54.840 -0.059 0.000 0.759 397 L CB -0.578 41.449 42.059 -0.054 0.000 0.903 397 L HN 0.336 nan 8.230 nan 0.000 0.435 398 Q N 0.082 119.873 119.800 -0.015 0.000 2.049 398 Q HA -0.113 4.228 4.340 0.001 0.000 0.198 398 Q C 2.374 178.365 176.000 -0.015 0.000 0.971 398 Q CA 1.539 57.338 55.803 -0.006 0.000 0.833 398 Q CB -0.127 28.623 28.738 0.021 0.000 0.896 398 Q HN 0.518 nan 8.270 nan 0.000 0.434 399 I N 1.016 121.588 120.570 0.005 0.000 2.163 399 I HA -0.322 3.849 4.170 0.001 0.000 0.243 399 I C 2.527 178.611 176.117 -0.055 0.000 1.085 399 I CA 1.542 62.838 61.300 -0.006 0.000 1.347 399 I CB -0.394 37.640 38.000 0.057 0.000 1.044 399 I HN 0.197 nan 8.210 nan 0.000 0.408 400 S N 0.370 116.027 115.700 -0.072 0.000 2.368 400 S HA -0.209 4.261 4.470 0.001 0.000 0.225 400 S C 2.121 176.665 174.600 -0.093 0.000 1.030 400 S CA 1.404 59.536 58.200 -0.113 0.000 0.999 400 S CB -0.904 62.212 63.200 -0.141 0.000 0.844 400 S HN 0.561 nan 8.310 nan 0.000 0.459 401 S N 1.424 117.073 115.700 -0.085 0.000 2.474 401 S HA 0.010 4.481 4.470 0.001 0.000 0.235 401 S C 1.552 176.143 174.600 -0.014 0.000 0.997 401 S CA 0.838 59.009 58.200 -0.047 0.000 0.949 401 S CB -0.499 62.674 63.200 -0.045 0.000 0.766 401 S HN 0.722 nan 8.310 nan 0.000 0.517 402 E N 0.727 120.899 120.200 -0.047 0.000 2.400 402 E HA 0.067 4.418 4.350 0.001 0.000 0.195 402 E C 1.120 177.618 176.600 -0.171 0.000 1.012 402 E CA 0.700 57.053 56.400 -0.078 0.000 0.875 402 E CB 0.493 30.134 29.700 -0.099 0.000 0.859 402 E HN 0.633 nan 8.360 nan 0.000 0.498 403 V N -1.776 118.058 119.914 -0.133 0.000 3.043 403 V HA 0.228 4.348 4.120 0.001 0.000 0.357 403 V C -0.180 176.002 176.094 0.146 0.000 1.372 403 V CA -0.104 62.116 62.300 -0.134 0.000 1.214 403 V CB -0.172 31.551 31.823 -0.166 0.000 1.224 403 V HN 0.075 nan 8.190 nan 0.000 0.507 404 D N 1.045 121.548 120.400 0.172 0.000 2.723 404 D HA -0.212 4.429 4.640 0.001 0.000 0.236 404 D C 0.012 176.382 176.300 0.116 0.000 1.138 404 D CA 1.374 55.487 54.000 0.188 0.000 0.676 404 D CB -1.035 39.926 40.800 0.268 0.000 1.069 404 D HN 0.859 nan 8.370 nan 0.000 0.430 405 E N 0.352 120.565 120.200 0.021 0.000 2.220 405 E HA 0.277 4.627 4.350 0.001 0.000 0.256 405 E C 0.027 176.665 176.600 0.063 0.000 0.881 405 E CA -0.711 55.660 56.400 -0.049 0.000 0.766 405 E CB 1.136 30.556 29.700 -0.465 0.000 1.187 405 E HN 0.276 nan 8.360 nan 0.000 0.419 406 M N 3.283 123.052 119.600 0.282 0.000 2.220 406 M HA 0.198 4.678 4.480 0.001 0.000 0.343 406 M C -0.710 175.683 176.300 0.156 0.000 1.470 406 M CA -0.122 55.285 55.300 0.179 0.000 1.161 406 M CB 0.362 33.159 32.600 0.328 0.000 1.737 406 M HN 0.135 nan 8.290 nan 0.000 0.464 407 V N 4.957 124.739 119.914 -0.220 0.000 2.638 407 V HA 0.600 4.721 4.120 0.001 0.000 0.306 407 V C -0.889 174.888 176.094 -0.528 0.000 1.052 407 V CA -0.668 61.553 62.300 -0.132 0.000 0.885 407 V CB 1.844 33.664 31.823 -0.004 0.000 0.999 407 V HN 0.586 nan 8.190 nan 0.000 0.424 408 F N 1.081 121.059 119.950 0.046 0.000 2.588 408 F HA 0.499 5.025 4.527 -0.001 0.000 0.310 408 F C 0.209 175.948 175.800 -0.102 0.000 1.082 408 F CA -0.726 57.265 58.000 -0.014 0.000 0.929 408 F CB 1.939 40.931 39.000 -0.013 0.000 1.254 408 F HN 0.479 nan 8.300 nan 0.000 0.455 409 E N 2.719 122.964 120.200 0.074 0.000 2.313 409 E HA 0.523 4.874 4.350 0.001 0.000 0.276 409 E C -1.440 175.055 176.600 -0.175 0.000 1.031 409 E CA -0.242 56.092 56.400 -0.110 0.000 0.857 409 E CB 0.851 30.515 29.700 -0.060 0.000 1.040 409 E HN 0.544 nan 8.360 nan 0.000 0.408 410 L N 5.682 126.643 121.223 -0.436 0.000 2.341 410 L HA 0.557 4.897 4.340 0.001 0.000 0.267 410 L C -2.204 174.583 176.870 -0.139 0.000 1.009 410 L CA -2.256 52.392 54.840 -0.321 0.000 0.819 410 L CB 2.038 43.849 42.059 -0.414 0.000 1.323 410 L HN 0.528 nan 8.230 nan 0.000 0.425 411 P HA 0.387 nan 4.420 nan 0.000 0.282 411 P C -1.082 176.358 177.300 0.233 0.000 1.259 411 P CA -0.379 62.797 63.100 0.127 0.000 0.826 411 P CB 1.475 33.221 31.700 0.077 0.000 1.064 412 I N 1.400 122.068 120.570 0.164 0.000 2.390 412 I HA 0.270 4.441 4.170 0.001 0.000 0.283 412 I C 1.060 177.204 176.117 0.045 0.000 1.016 412 I CA -0.344 61.013 61.300 0.096 0.000 1.151 412 I CB 1.567 39.596 38.000 0.049 0.000 1.293 412 I HN 0.354 nan 8.210 nan 0.000 0.458 413 T N 1.878 116.454 114.554 0.036 0.000 2.889 413 T HA 0.576 4.926 4.350 0.001 0.000 0.278 413 T C 1.288 175.989 174.700 0.002 0.000 0.995 413 T CA -0.099 62.015 62.100 0.022 0.000 0.966 413 T CB 1.764 70.651 68.868 0.032 0.000 1.237 413 T HN 0.474 nan 8.240 nan 0.000 0.591 414 A N 0.420 123.241 122.820 0.002 0.000 1.978 414 A HA -0.012 4.309 4.320 0.001 0.000 0.220 414 A C 2.377 179.955 177.584 -0.010 0.000 1.170 414 A CA 2.343 54.376 52.037 -0.007 0.000 0.636 414 A CB -1.913 17.088 19.000 0.001 0.000 0.810 414 A HN 0.924 nan 8.150 nan 0.000 0.448 415 T N 0.007 114.567 114.554 0.009 0.000 2.652 415 T HA -0.165 4.185 4.350 0.001 0.000 0.267 415 T C 1.816 176.517 174.700 0.002 0.000 1.039 415 T CA 1.981 64.095 62.100 0.024 0.000 1.153 415 T CB -0.275 68.621 68.868 0.047 0.000 0.863 415 T HN 0.616 nan 8.240 nan 0.000 0.428 416 E N 0.529 120.725 120.200 -0.007 0.000 2.107 416 E HA 0.055 4.406 4.350 0.001 0.000 0.191 416 E C 2.390 178.896 176.600 -0.156 0.000 0.982 416 E CA 0.640 57.010 56.400 -0.050 0.000 0.809 416 E CB -0.134 29.540 29.700 -0.044 0.000 0.756 416 E HN 0.300 nan 8.360 nan 0.000 0.459 417 R N -0.144 120.282 120.500 -0.123 0.000 2.152 417 R HA -0.029 4.311 4.340 0.001 0.000 0.232 417 R C 2.005 178.201 176.300 -0.173 0.000 1.117 417 R CA 1.162 57.176 56.100 -0.143 0.000 0.981 417 R CB -0.110 30.139 30.300 -0.084 0.000 0.870 417 R HN 0.166 nan 8.270 nan 0.000 0.451 418 A N 0.134 122.857 122.820 -0.162 0.000 1.943 418 A HA -0.077 4.243 4.320 0.001 0.000 0.213 418 A C 2.039 179.328 177.584 -0.492 0.000 1.181 418 A CA 1.205 53.110 52.037 -0.220 0.000 0.653 418 A CB -0.214 18.721 19.000 -0.108 0.000 0.833 418 A HN 0.379 nan 8.150 nan 0.000 0.451 419 S N 0.837 116.284 115.700 -0.421 0.000 2.453 419 S HA -0.095 4.375 4.470 0.001 0.000 0.231 419 S C 1.740 176.286 174.600 -0.089 0.000 1.005 419 S CA 0.963 58.885 58.200 -0.464 0.000 0.949 419 S CB -0.948 62.305 63.200 0.089 0.000 0.774 419 S HN 0.779 nan 8.310 nan 0.000 0.510 420 I N -1.324 119.109 120.570 -0.229 0.000 3.001 420 I HA 0.131 4.301 4.170 0.001 0.000 0.268 420 I C 1.618 177.686 176.117 -0.081 0.000 1.267 420 I CA 0.892 62.063 61.300 -0.216 0.000 1.472 420 I CB -0.308 37.413 38.000 -0.466 0.000 1.089 420 I HN 0.081 nan 8.210 nan 0.000 0.468 421 K N 0.057 120.355 120.400 -0.170 0.000 2.358 421 K HA 0.194 4.515 4.320 0.001 0.000 0.197 421 K C -0.079 176.550 176.600 0.047 0.000 1.025 421 K CA -0.033 56.198 56.287 -0.093 0.000 1.104 421 K CB 0.009 32.430 32.500 -0.130 0.000 0.855 421 K HN 0.480 nan 8.250 nan 0.000 0.531 422 H N 0.756 119.871 119.070 0.074 0.000 3.220 422 H HA 0.100 4.657 4.556 0.000 0.000 0.225 422 H C -0.357 175.009 175.328 0.064 0.000 1.869 422 H CA -0.445 55.642 56.048 0.064 0.000 1.428 422 H CB 0.209 30.014 29.762 0.071 0.000 1.792 422 H HN -0.076 nan 8.280 nan 0.000 0.595 423 S N 0.576 116.373 115.700 0.161 0.000 2.500 423 S HA 0.079 4.549 4.470 0.001 0.000 0.301 423 S C 0.639 175.279 174.600 0.066 0.000 1.092 423 S CA -0.975 57.287 58.200 0.103 0.000 1.030 423 S CB 1.194 64.450 63.200 0.094 0.000 1.031 423 S HN 0.445 nan 8.310 nan 0.000 0.483 424 D N 3.268 123.694 120.400 0.043 0.000 2.347 424 D HA 0.100 4.740 4.640 0.001 0.000 0.215 424 D C 1.151 177.460 176.300 0.016 0.000 0.976 424 D CA 0.603 54.617 54.000 0.022 0.000 0.884 424 D CB 0.362 41.167 40.800 0.010 0.000 0.915 424 D HN 0.608 nan 8.370 nan 0.000 0.526 425 I N -1.177 119.405 120.570 0.019 0.000 4.228 425 I HA 0.223 4.393 4.170 0.001 0.000 0.298 425 I C 0.253 176.377 176.117 0.011 0.000 1.206 425 I CA -0.003 61.301 61.300 0.007 0.000 1.322 425 I CB 0.582 38.579 38.000 -0.005 0.000 1.411 425 I HN -0.193 nan 8.210 nan 0.000 0.454 426 A N 0.271 123.106 122.820 0.024 0.000 2.282 426 A HA 0.343 4.664 4.320 0.001 0.000 0.324 426 A C 0.328 177.931 177.584 0.030 0.000 1.119 426 A CA -0.274 51.780 52.037 0.029 0.000 0.880 426 A CB 0.391 19.419 19.000 0.048 0.000 1.294 426 A HN 0.296 nan 8.150 nan 0.000 0.493 427 D N -0.636 119.777 120.400 0.021 0.000 2.117 427 D HA 0.022 4.663 4.640 0.001 0.000 0.198 427 D C 0.278 176.568 176.300 -0.017 0.000 0.982 427 D CA 1.517 55.513 54.000 -0.007 0.000 0.828 427 D CB -0.054 40.731 40.800 -0.026 0.000 0.967 427 D HN 0.379 nan 8.370 nan 0.000 0.464 428 L N -0.389 120.854 121.223 0.034 0.000 2.350 428 L HA 0.510 4.850 4.340 0.001 0.000 0.260 428 L C -0.700 176.297 176.870 0.211 0.000 1.015 428 L CA -0.916 53.972 54.840 0.080 0.000 0.821 428 L CB 3.231 45.313 42.059 0.038 0.000 1.370 428 L HN -0.311 nan 8.230 nan 0.000 0.416 429 V N 1.305 121.395 119.914 0.293 0.000 2.735 429 V HA 0.365 4.485 4.120 0.001 0.000 0.310 429 V C -0.009 176.322 176.094 0.395 0.000 1.061 429 V CA -0.478 62.004 62.300 0.303 0.000 0.913 429 V CB 2.040 34.006 31.823 0.237 0.000 1.005 429 V HN 0.966 nan 8.190 nan 0.000 0.428 430 N N 4.228 123.039 118.700 0.185 0.000 2.336 430 N HA 0.084 4.825 4.740 0.001 0.000 0.189 430 N C 0.051 175.620 175.510 0.099 0.000 1.113 430 N CA 0.188 53.169 53.050 -0.116 0.000 0.858 430 N CB 0.079 38.409 38.487 -0.261 0.000 0.970 430 N HN 0.809 nan 8.380 nan 0.000 0.471 431 H N -1.054 117.979 119.070 -0.062 0.000 3.038 431 H HA 0.248 4.804 4.556 -0.001 0.000 0.362 431 H C -1.610 173.379 175.328 -0.565 0.000 1.167 431 H CA -0.334 55.498 56.048 -0.360 0.000 1.197 431 H CB 2.456 32.102 29.762 -0.194 0.000 1.840 431 H HN 0.016 nan 8.280 nan 0.000 0.540 432 T N 2.218 115.927 114.554 -1.409 0.000 2.885 432 T HA 0.206 4.556 4.350 0.001 0.000 0.285 432 T C 0.563 174.763 174.700 -0.834 0.000 1.019 432 T CA -0.643 60.887 62.100 -0.951 0.000 1.010 432 T CB 0.890 69.213 68.868 -0.907 0.000 1.022 432 T HN 0.672 nan 8.240 nan 0.000 0.466 433 N N 2.231 120.697 118.700 -0.391 0.000 2.422 433 N HA 0.123 4.863 4.740 0.001 0.000 0.181 433 N C 1.052 176.462 175.510 -0.167 0.000 1.080 433 N CA 0.106 53.025 53.050 -0.218 0.000 0.893 433 N CB 0.114 38.550 38.487 -0.085 0.000 0.973 433 N HN 0.754 nan 8.380 nan 0.000 0.456 434 G N 0.286 108.978 108.800 -0.179 0.000 2.621 434 G HA2 0.174 4.135 3.960 0.001 0.000 0.271 434 G HA3 0.174 4.135 3.960 0.001 0.000 0.271 434 G C 0.389 175.225 174.900 -0.106 0.000 1.236 434 G CA -0.265 44.772 45.100 -0.105 0.000 0.958 434 G HN -0.026 nan 8.290 nan 0.000 0.512 435 Q N -1.210 118.561 119.800 -0.048 0.000 2.189 435 Q HA 0.467 4.808 4.340 0.001 0.000 0.193 435 Q C 0.940 176.941 176.000 0.001 0.000 1.034 435 Q CA 0.265 56.054 55.803 -0.024 0.000 1.062 435 Q CB 0.538 29.275 28.738 -0.002 0.000 1.118 435 Q HN 1.407 nan 8.270 nan 0.000 0.569 436 G N 0.714 109.532 108.800 0.031 0.000 2.256 436 G HA2 -0.315 3.645 3.960 0.001 0.000 0.272 436 G HA3 -0.315 3.645 3.960 0.001 0.000 0.272 436 G C 0.662 175.616 174.900 0.089 0.000 1.076 436 G CA 0.751 45.894 45.100 0.072 0.000 0.882 436 G HN 0.524 nan 8.290 nan 0.000 0.497 437 K N -0.264 120.168 120.400 0.053 0.000 2.148 437 K HA 0.120 4.440 4.320 0.001 0.000 0.204 437 K C 2.950 179.621 176.600 0.118 0.000 1.050 437 K CA 1.331 57.644 56.287 0.043 0.000 0.942 437 K CB -0.127 32.369 32.500 -0.006 0.000 0.724 437 K HN 0.587 nan 8.250 nan 0.000 0.446 438 A N 1.456 124.355 122.820 0.133 0.000 1.930 438 A HA -0.111 4.210 4.320 0.001 0.000 0.217 438 A C 2.074 179.686 177.584 0.046 0.000 1.175 438 A CA 1.143 53.275 52.037 0.159 0.000 0.627 438 A CB -0.543 18.627 19.000 0.283 0.000 0.815 438 A HN 0.145 nan 8.150 nan 0.000 0.443 439 L N -2.291 119.011 121.223 0.132 0.000 2.093 439 L HA -0.099 4.242 4.340 0.001 0.000 0.208 439 L C 2.482 179.333 176.870 -0.032 0.000 1.085 439 L CA 1.434 56.316 54.840 0.069 0.000 0.755 439 L CB -0.743 41.425 42.059 0.181 0.000 0.904 439 L HN 0.434 nan 8.230 nan 0.000 0.435 440 F N 1.460 121.365 119.950 -0.076 0.000 2.095 440 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 440 F C 2.546 178.295 175.800 -0.084 0.000 1.104 440 F CA 1.426 59.383 58.000 -0.071 0.000 1.232 440 F CB -0.244 38.717 39.000 -0.065 0.000 0.987 440 F HN -0.008 nan 8.300 nan 0.000 0.475 441 A N 0.364 123.263 122.820 0.133 0.000 1.908 441 A HA -0.129 4.191 4.320 0.001 0.000 0.218 441 A C 2.398 179.825 177.584 -0.261 0.000 1.181 441 A CA 2.005 54.043 52.037 0.001 0.000 0.627 441 A CB -1.617 17.398 19.000 0.024 0.000 0.818 441 A HN 0.536 nan 8.150 nan 0.000 0.445 442 A N -0.939 121.580 122.820 -0.501 0.000 1.902 442 A HA -0.102 4.219 4.320 0.001 0.000 0.217 442 A C 2.488 179.790 177.584 -0.470 0.000 1.181 442 A CA 2.167 53.743 52.037 -0.768 0.000 0.623 442 A CB -0.999 17.202 19.000 -1.331 0.000 0.818 442 A HN 0.586 nan 8.150 nan 0.000 0.443 443 S N -1.653 113.836 115.700 -0.351 0.000 2.382 443 S HA -0.168 4.302 4.470 0.001 0.000 0.228 443 S C 1.746 176.208 174.600 -0.230 0.000 1.027 443 S CA 1.611 59.646 58.200 -0.275 0.000 0.991 443 S CB -0.523 62.496 63.200 -0.300 0.000 0.823 443 S HN 0.548 nan 8.310 nan 0.000 0.469 444 F N 1.680 121.398 119.950 -0.386 0.000 2.102 444 F HA -0.049 4.479 4.527 0.001 0.000 0.298 444 F C 2.124 177.947 175.800 0.037 0.000 1.105 444 F CA 1.598 59.469 58.000 -0.215 0.000 1.239 444 F CB -0.428 38.446 39.000 -0.211 0.000 0.991 444 F HN 0.056 nan 8.300 nan 0.000 0.474 445 V N 0.033 119.998 119.914 0.085 0.000 2.307 445 V HA -0.291 3.830 4.120 0.001 0.000 0.245 445 V C 2.474 178.576 176.094 0.013 0.000 1.045 445 V CA 2.301 64.626 62.300 0.041 0.000 1.024 445 V CB -1.351 30.353 31.823 -0.199 0.000 0.651 445 V HN 0.589 nan 8.190 nan 0.000 0.449 446 T N -2.352 112.054 114.554 -0.247 0.000 3.072 446 T HA -0.202 4.148 4.350 0.001 0.000 0.266 446 T C 1.676 176.331 174.700 -0.074 0.000 1.127 446 T CA 1.418 63.301 62.100 -0.362 0.000 1.107 446 T CB -0.594 67.998 68.868 -0.460 0.000 0.910 446 T HN 0.658 nan 8.240 nan 0.000 0.513 447 H N 0.574 119.555 119.070 -0.148 0.000 2.387 447 H HA 0.064 4.620 4.556 0.000 0.000 0.299 447 H C 1.115 176.299 175.328 -0.241 0.000 1.090 447 H CA 1.282 57.171 56.048 -0.265 0.000 1.332 447 H CB -0.534 28.930 29.762 -0.497 0.000 1.386 447 H HN 0.468 nan 8.280 nan 0.000 0.516 448 F N 0.031 119.940 119.950 -0.068 0.000 2.811 448 F HA 0.042 4.569 4.527 0.000 0.000 0.301 448 F C 2.316 178.183 175.800 0.111 0.000 1.151 448 F CA 0.701 58.717 58.000 0.028 0.000 1.412 448 F CB 0.079 39.148 39.000 0.115 0.000 1.113 448 F HN 0.277 nan 8.300 nan 0.000 0.579 449 S N -1.509 114.317 115.700 0.210 0.000 2.524 449 S HA 0.438 4.908 4.470 0.001 0.000 0.216 449 S C 1.657 176.274 174.600 0.027 0.000 0.987 449 S CA 0.241 58.533 58.200 0.154 0.000 0.909 449 S CB -0.344 63.036 63.200 0.302 0.000 0.781 449 S HN 0.503 nan 8.310 nan 0.000 0.521 450 G N 2.217 110.984 108.800 -0.055 0.000 2.536 450 G HA2 -0.303 3.658 3.960 0.001 0.000 0.280 450 G HA3 -0.303 3.658 3.960 0.001 0.000 0.280 450 G C 0.374 175.237 174.900 -0.062 0.000 1.152 450 G CA 0.433 45.473 45.100 -0.100 0.000 0.970 450 G HN 0.384 nan 8.290 nan 0.000 0.549 451 Q N 1.188 120.962 119.800 -0.043 0.000 2.319 451 Q HA 0.200 4.540 4.340 0.001 0.000 0.202 451 Q C 1.062 177.059 176.000 -0.005 0.000 0.896 451 Q CA 0.804 56.592 55.803 -0.025 0.000 0.942 451 Q CB 0.184 28.905 28.738 -0.027 0.000 1.083 451 Q HN 0.605 nan 8.270 nan 0.000 0.510 452 T N 3.881 118.434 114.554 -0.002 0.000 2.902 452 T HA 0.110 4.461 4.350 0.001 0.000 0.301 452 T C -2.436 172.285 174.700 0.036 0.000 1.012 452 T CA -0.846 61.257 62.100 0.006 0.000 1.151 452 T CB 0.483 69.343 68.868 -0.013 0.000 0.946 452 T HN -0.007 nan 8.240 nan 0.000 0.542 453 P HA 0.018 nan 4.420 nan 0.000 0.258 453 P C -0.624 176.719 177.300 0.070 0.000 1.172 453 P CA 0.551 63.680 63.100 0.049 0.000 0.762 453 P CB 0.060 31.786 31.700 0.043 0.000 0.764 454 H N 3.167 122.220 119.070 -0.028 0.000 2.782 454 H HA 0.555 5.111 4.556 0.001 0.000 0.347 454 H C -0.837 174.440 175.328 -0.085 0.000 1.038 454 H CA -0.892 55.131 56.048 -0.040 0.000 1.255 454 H CB 0.805 30.556 29.762 -0.019 0.000 1.623 454 H HN 0.230 nan 8.280 nan 0.000 0.525 455 I N 4.268 124.940 120.570 0.172 0.000 2.406 455 I HA 0.141 4.312 4.170 0.001 0.000 0.290 455 I C -0.665 175.351 176.117 -0.169 0.000 0.999 455 I CA -0.710 60.509 61.300 -0.135 0.000 1.124 455 I CB 1.499 39.249 38.000 -0.417 0.000 1.289 455 I HN 0.628 nan 8.210 nan 0.000 0.441 456 H N 6.504 125.381 119.070 -0.321 0.000 2.476 456 H HA 0.499 5.056 4.556 0.002 0.000 0.328 456 H C -1.689 173.459 175.328 -0.300 0.000 1.073 456 H CA -0.550 55.365 56.048 -0.221 0.000 1.229 456 H CB 0.792 30.473 29.762 -0.135 0.000 1.432 456 H HN 0.289 nan 8.280 nan 0.000 0.477 457 F N 3.793 123.457 119.950 -0.477 0.000 2.347 457 F HA 0.176 4.701 4.527 -0.002 0.000 0.366 457 F C 0.134 175.713 175.800 -0.368 0.000 1.107 457 F CA -0.890 56.904 58.000 -0.343 0.000 1.058 457 F CB 1.014 39.874 39.000 -0.234 0.000 1.236 457 F HN 0.551 nan 8.300 nan 0.000 0.456 458 D N 5.141 125.484 120.400 -0.095 0.000 2.393 458 D HA 0.189 4.829 4.640 0.001 0.000 0.232 458 D C 0.542 176.920 176.300 0.131 0.000 1.192 458 D CA -0.016 54.017 54.000 0.054 0.000 0.882 458 D CB 0.580 41.514 40.800 0.223 0.000 1.038 458 D HN 0.595 nan 8.370 nan 0.000 0.499 459 I N 0.676 121.326 120.570 0.134 0.000 3.805 459 I HA 0.375 4.545 4.170 0.001 0.000 0.337 459 I C 1.447 177.577 176.117 0.022 0.000 1.539 459 I CA -0.671 60.680 61.300 0.085 0.000 1.176 459 I CB 0.659 38.759 38.000 0.166 0.000 1.248 459 I HN 0.153 nan 8.210 nan 0.000 0.437 460 A N 1.727 124.572 122.820 0.043 0.000 1.940 460 A HA -0.017 4.303 4.320 0.001 0.000 0.219 460 A C 2.201 179.771 177.584 -0.023 0.000 1.176 460 A CA 2.058 54.111 52.037 0.027 0.000 0.631 460 A CB -1.030 18.001 19.000 0.052 0.000 0.814 460 A HN 0.590 nan 8.150 nan 0.000 0.446 461 G N -0.404 108.362 108.800 -0.056 0.000 2.518 461 G HA2 0.009 3.969 3.960 0.001 0.000 0.213 461 G HA3 0.009 3.969 3.960 0.001 0.000 0.213 461 G C -0.286 174.495 174.900 -0.199 0.000 1.226 461 G CA 0.970 46.009 45.100 -0.102 0.000 0.822 461 G HN 0.526 nan 8.290 nan 0.000 0.546 462 P HA 0.153 nan 4.420 nan 0.000 0.241 462 P C 1.552 178.553 177.300 -0.499 0.000 1.191 462 P CA 1.153 63.866 63.100 -0.644 0.000 0.771 462 P CB 0.257 31.065 31.700 -1.487 0.000 0.929 463 A N 0.295 122.954 122.820 -0.269 0.000 2.067 463 A HA 0.007 4.327 4.320 0.001 0.000 0.219 463 A C 1.215 178.689 177.584 -0.184 0.000 1.158 463 A CA 1.501 53.468 52.037 -0.117 0.000 0.661 463 A CB -1.110 17.863 19.000 -0.045 0.000 0.801 463 A HN 0.394 nan 8.150 nan 0.000 0.452 464 T N -4.440 109.978 114.554 -0.227 0.000 2.906 464 T HA 0.576 4.927 4.350 0.001 0.000 0.295 464 T C -0.627 173.953 174.700 -0.200 0.000 1.061 464 T CA -0.175 61.744 62.100 -0.301 0.000 1.000 464 T CB 1.841 70.465 68.868 -0.408 0.000 1.103 464 T HN 0.080 nan 8.240 nan 0.000 0.486 465 T N 0.916 115.364 114.554 -0.178 0.000 2.893 465 T HA 0.454 4.805 4.350 0.001 0.000 0.293 465 T C 0.245 174.901 174.700 -0.074 0.000 1.027 465 T CA -0.736 61.299 62.100 -0.107 0.000 0.988 465 T CB 0.980 69.795 68.868 -0.087 0.000 1.043 465 T HN 0.776 nan 8.240 nan 0.000 0.461 466 N N 2.609 121.285 118.700 -0.041 0.000 2.235 466 N HA 0.179 4.919 4.740 0.001 0.000 0.209 466 N C -0.333 175.176 175.510 -0.001 0.000 1.122 466 N CA -0.338 52.706 53.050 -0.010 0.000 0.845 466 N CB 0.135 38.623 38.487 0.001 0.000 1.004 466 N HN 0.377 nan 8.380 nan 0.000 0.499 467 K N 0.364 120.757 120.400 -0.012 0.000 2.482 467 K HA 0.687 5.008 4.320 0.001 0.000 0.251 467 K C -1.219 175.376 176.600 -0.008 0.000 0.936 467 K CA -0.605 55.680 56.287 -0.004 0.000 0.791 467 K CB 2.023 34.518 32.500 -0.008 0.000 1.213 467 K HN 0.104 nan 8.250 nan 0.000 0.428 468 A N 2.369 125.197 122.820 0.013 0.000 2.407 468 A HA 0.582 4.902 4.320 0.001 0.000 0.248 468 A C -0.244 177.345 177.584 0.008 0.000 1.082 468 A CA 0.411 52.461 52.037 0.022 0.000 0.785 468 A CB 0.044 19.075 19.000 0.051 0.000 1.020 468 A HN 0.954 nan 8.150 nan 0.000 0.489 469 S N 0.222 115.915 115.700 -0.012 0.000 2.790 469 S HA 0.458 4.928 4.470 0.001 0.000 0.292 469 S C 0.486 175.086 174.600 -0.000 0.000 1.197 469 S CA 0.115 58.274 58.200 -0.068 0.000 0.851 469 S CB -0.171 62.825 63.200 -0.340 0.000 1.217 469 S HN 1.291 nan 8.310 nan 0.000 0.526 470 Y N 0.562 120.924 120.300 0.102 0.000 2.569 470 Y HA 0.300 4.852 4.550 0.003 0.000 0.293 470 Y C 1.275 177.207 175.900 0.053 0.000 1.144 470 Y CA 0.970 59.073 58.100 0.004 0.000 1.321 470 Y CB -1.009 37.273 38.460 -0.297 0.000 0.982 470 Y HN 0.452 nan 8.280 nan 0.000 0.558 471 N N 0.608 119.244 118.700 -0.106 0.000 2.336 471 N HA 0.315 5.055 4.740 0.001 0.000 0.189 471 N C 0.636 176.175 175.510 0.049 0.000 1.113 471 N CA 0.931 53.990 53.050 0.014 0.000 0.858 471 N CB 0.822 39.261 38.487 -0.080 0.000 0.970 471 N HN 0.638 nan 8.380 nan 0.000 0.471 472 G N 0.252 109.092 108.800 0.067 0.000 2.331 472 G HA2 -0.081 3.879 3.960 0.001 0.000 0.402 472 G HA3 -0.081 3.879 3.960 0.001 0.000 0.402 472 G C -3.083 171.875 174.900 0.098 0.000 1.275 472 G CA -0.941 44.232 45.100 0.120 0.000 1.003 472 G HN -0.058 nan 8.290 nan 0.000 0.500 473 P HA 0.340 nan 4.420 nan 0.000 0.279 473 P C -0.184 177.164 177.300 0.079 0.000 1.282 473 P CA -0.360 62.809 63.100 0.115 0.000 0.788 473 P CB 0.569 32.358 31.700 0.148 0.000 1.139 474 K N -0.301 120.138 120.400 0.064 0.000 2.518 474 K HA 0.353 4.673 4.320 0.001 0.000 0.276 474 K C 0.948 177.563 176.600 0.025 0.000 0.974 474 K CA 1.323 57.630 56.287 0.034 0.000 0.986 474 K CB -0.597 31.934 32.500 0.051 0.000 0.901 474 K HN 0.904 nan 8.250 nan 0.000 0.497 475 G N 1.907 110.660 108.800 -0.078 0.000 2.337 475 G HA2 -0.139 3.822 3.960 0.001 0.000 0.197 475 G HA3 -0.139 3.822 3.960 0.001 0.000 0.197 475 G C -2.936 171.719 174.900 -0.409 0.000 1.238 475 G CA -1.059 43.894 45.100 -0.245 0.000 1.119 475 G HN 0.460 nan 8.290 nan 0.000 0.514 476 P HA 0.182 nan 4.420 nan 0.000 0.268 476 P C 0.876 178.047 177.300 -0.215 0.000 1.204 476 P CA 1.276 64.139 63.100 -0.395 0.000 0.768 476 P CB 0.970 32.499 31.700 -0.285 0.000 0.842 477 T N -1.737 112.730 114.554 -0.144 0.000 3.037 477 T HA 0.240 4.590 4.350 0.001 0.000 0.252 477 T C 1.314 175.996 174.700 -0.030 0.000 1.073 477 T CA 0.628 62.697 62.100 -0.052 0.000 1.091 477 T CB -0.770 68.125 68.868 0.046 0.000 0.935 477 T HN 0.636 nan 8.240 nan 0.000 0.488 478 G N 1.375 110.152 108.800 -0.038 0.000 2.198 478 G HA2 -0.240 3.721 3.960 0.001 0.000 0.257 478 G HA3 -0.240 3.721 3.960 0.001 0.000 0.257 478 G C -0.146 174.752 174.900 -0.004 0.000 1.042 478 G CA -0.159 44.916 45.100 -0.043 0.000 0.791 478 G HN 0.607 nan 8.290 nan 0.000 0.502 479 F N 0.142 120.035 119.950 -0.094 0.000 2.602 479 F HA 0.382 4.918 4.527 0.014 0.000 0.367 479 F C 1.704 177.441 175.800 -0.104 0.000 1.126 479 F CA 1.408 59.362 58.000 -0.076 0.000 1.321 479 F CB 0.376 39.345 39.000 -0.052 0.000 1.094 479 F HN 0.279 nan 8.300 nan 0.000 0.594 480 M N 2.503 121.783 119.600 -0.534 0.000 2.957 480 M HA -0.309 4.171 4.480 0.001 0.000 0.196 480 M C 1.320 177.423 176.300 -0.329 0.000 0.616 480 M CA 1.297 56.355 55.300 -0.404 0.000 0.750 480 M CB -2.105 30.373 32.600 -0.204 0.000 2.689 480 M HN 0.686 nan 8.290 nan 0.000 0.285 481 I N 0.564 120.971 120.570 -0.272 0.000 2.151 481 I HA -0.227 3.944 4.170 0.001 0.000 0.243 481 I C -0.549 175.478 176.117 -0.150 0.000 1.080 481 I CA 2.285 63.463 61.300 -0.204 0.000 1.339 481 I CB -1.419 36.491 38.000 -0.150 0.000 1.039 481 I HN 0.248 nan 8.210 nan 0.000 0.409 482 P HA -0.129 nan 4.420 nan 0.000 0.215 482 P C 1.674 178.913 177.300 -0.100 0.000 1.153 482 P CA 1.598 64.639 63.100 -0.099 0.000 0.853 482 P CB -0.128 31.519 31.700 -0.088 0.000 0.788 483 T N -0.190 114.267 114.554 -0.161 0.000 2.674 483 T HA -0.094 4.256 4.350 0.001 0.000 0.265 483 T C 1.714 176.401 174.700 -0.021 0.000 1.039 483 T CA 1.081 63.107 62.100 -0.123 0.000 1.150 483 T CB -0.694 68.046 68.868 -0.213 0.000 0.864 483 T HN -0.053 nan 8.240 nan 0.000 0.427 484 I N 1.131 121.675 120.570 -0.043 0.000 2.252 484 I HA -0.072 4.098 4.170 0.001 0.000 0.245 484 I C 2.577 178.795 176.117 0.168 0.000 1.102 484 I CA 0.872 62.224 61.300 0.086 0.000 1.385 484 I CB -1.526 36.486 38.000 0.019 0.000 1.064 484 I HN 0.109 nan 8.210 nan 0.000 0.414 485 V N 0.828 120.774 119.914 0.054 0.000 2.287 485 V HA -0.307 3.813 4.120 0.001 0.000 0.248 485 V C 2.665 178.795 176.094 0.061 0.000 1.053 485 V CA 1.989 64.317 62.300 0.046 0.000 1.027 485 V CB -0.738 31.083 31.823 -0.004 0.000 0.646 485 V HN 0.377 nan 8.190 nan 0.000 0.447 486 Q N -0.881 118.951 119.800 0.053 0.000 2.084 486 Q HA -0.262 4.078 4.340 0.001 0.000 0.202 486 Q C 1.849 177.904 176.000 0.092 0.000 0.978 486 Q CA 2.382 58.211 55.803 0.043 0.000 0.844 486 Q CB -0.565 28.177 28.738 0.007 0.000 0.898 486 Q HN 0.743 nan 8.270 nan 0.000 0.426 487 W N -0.093 121.194 121.300 -0.022 0.000 2.381 487 W HA -0.082 4.579 4.660 0.002 0.000 0.301 487 W C 1.376 177.904 176.519 0.015 0.000 1.205 487 W CA 1.332 58.679 57.345 0.003 0.000 1.285 487 W CB -0.189 29.285 29.460 0.023 0.000 1.133 487 W HN 0.191 nan 8.180 nan 0.000 0.521 488 L N 0.705 121.975 121.223 0.079 0.000 2.131 488 L HA -0.195 4.146 4.340 0.001 0.000 0.210 488 L C 2.360 179.135 176.870 -0.157 0.000 1.092 488 L CA 1.426 56.206 54.840 -0.100 0.000 0.759 488 L CB -0.744 41.365 42.059 0.084 0.000 0.903 488 L HN -0.086 nan 8.230 nan 0.000 0.435 489 K N -0.176 120.171 120.400 -0.088 0.000 2.360 489 K HA -0.157 4.163 4.320 0.001 0.000 0.201 489 K C 1.470 177.998 176.600 -0.119 0.000 1.046 489 K CA 0.912 57.154 56.287 -0.076 0.000 0.945 489 K CB 0.033 32.513 32.500 -0.033 0.000 0.750 489 K HN 0.433 nan 8.250 nan 0.000 0.464 490 Q N -0.001 119.677 119.800 -0.203 0.000 2.220 490 Q HA 0.065 4.405 4.340 0.001 0.000 0.205 490 Q C -0.057 175.773 176.000 -0.284 0.000 0.865 490 Q CA -0.092 55.584 55.803 -0.211 0.000 0.960 490 Q CB 0.714 29.339 28.738 -0.188 0.000 1.097 490 Q HN 0.146 nan 8.270 nan 0.000 0.493 491 Q N 0.000 119.605 119.800 -0.325 0.000 2.315 491 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 491 Q CA 0.000 55.614 55.803 -0.314 0.000 1.022 491 Q CB 0.000 28.491 28.738 -0.411 0.000 1.108 491 Q HN 0.000 nan 8.270 nan 0.000 0.481