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 2i4i_1_A DATA FIRST_RESID 167 DATA SEQUENCE MVEATGNNCP PHIESFSDVE MGEIIMGNIE LTRYTRPTPV QKHAIPIIKE DATA SEQUENCE KRDLMACAQT GSGKTAAFLL PILSQIYSDG PGEALRAMKE NGRYGRRKQY DATA SEQUENCE PISLVLAPTR ELAVQIYEEA RKFSYRSRVR PCVVYGGADI GQQIRDLERG DATA SEQUENCE CHLLVATPGR LVDMMERGKI GLDFCKYLVL DEADRMLDMG FEPQIRRIVE DATA SEQUENCE QDTMPPKGVR HTMMFSATFP KEIQMLARDF LDEYIFLAVG XXXXTSENIT DATA SEQUENCE QKVVWVEESD KRSFLLDLLN ATGKDSLTLV FVETKKGADS LEDFLYHEGY DATA SEQUENCE ACTSIHGDRS QRDREEALHQ FRSGKSPILV ATAVAARGLD ISNVKHVINF DATA SEQUENCE DLPSDIEEYV HRIGRTGRXX NLGLATSFFN ERNINITKDL LDLLVEAKQE DATA SEQUENCE VPSWLENMAY EHHY 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 167 M HA 0.000 nan 4.480 nan 0.000 0.227 167 M C 0.000 176.222 176.300 -0.130 0.000 1.140 167 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 167 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 168 V N 2.057 121.843 119.914 -0.214 0.000 2.459 168 V HA 0.621 4.735 4.120 -0.011 0.000 0.295 168 V C -0.883 174.959 176.094 -0.421 0.000 1.029 168 V CA -0.550 61.525 62.300 -0.376 0.000 0.874 168 V CB 1.777 33.265 31.823 -0.558 0.000 0.985 168 V HN 0.747 nan 8.190 nan 0.000 0.438 169 E N 2.823 122.822 120.200 -0.335 0.000 2.210 169 E HA 0.766 5.109 4.350 -0.011 0.000 0.266 169 E C -0.720 175.745 176.600 -0.224 0.000 0.883 169 E CA -0.723 55.544 56.400 -0.222 0.000 0.761 169 E CB 2.520 32.157 29.700 -0.106 0.000 1.156 169 E HN 0.780 nan 8.360 nan 0.000 0.412 170 A N 2.216 124.977 122.820 -0.098 0.000 2.355 170 A HA 0.720 5.033 4.320 -0.011 0.000 0.317 170 A C -0.684 176.924 177.584 0.040 0.000 1.094 170 A CA -0.562 51.458 52.037 -0.028 0.000 0.764 170 A CB 1.530 20.583 19.000 0.089 0.000 1.230 170 A HN 0.482 nan 8.150 nan 0.000 0.448 171 T N 0.657 115.250 114.554 0.066 0.000 2.971 171 T HA 0.810 5.153 4.350 -0.011 0.000 0.304 171 T C -0.051 174.686 174.700 0.061 0.000 1.038 171 T CA 0.034 62.182 62.100 0.081 0.000 1.007 171 T CB 1.728 70.665 68.868 0.117 0.000 1.055 171 T HN 1.948 nan 8.240 nan 0.000 0.451 172 G N 1.737 110.551 108.800 0.023 0.000 2.313 172 G HA2 0.274 4.227 3.960 -0.011 0.000 0.296 172 G HA3 0.274 4.227 3.960 -0.011 0.000 0.296 172 G C -1.702 173.190 174.900 -0.012 0.000 1.356 172 G CA -1.076 44.011 45.100 -0.021 0.000 0.833 172 G HN 0.763 nan 8.290 nan 0.000 0.552 173 N N 0.819 119.502 118.700 -0.029 0.000 2.497 173 N HA 0.071 4.804 4.740 -0.011 0.000 0.268 173 N C 0.105 175.614 175.510 -0.001 0.000 1.171 173 N CA 0.059 53.100 53.050 -0.016 0.000 0.948 173 N CB 0.041 38.513 38.487 -0.024 0.000 1.069 173 N HN 0.527 nan 8.380 nan 0.000 0.460 174 N N 1.548 120.251 118.700 0.004 0.000 2.688 174 N HA -0.213 4.520 4.740 -0.011 0.000 0.258 174 N C -0.458 175.062 175.510 0.018 0.000 1.016 174 N CA 0.400 53.455 53.050 0.009 0.000 0.747 174 N CB -1.775 36.715 38.487 0.005 0.000 0.895 174 N HN 0.422 nan 8.380 nan 0.000 0.543 175 C N 1.982 121.299 119.300 0.027 0.000 2.627 175 C HA 0.231 4.685 4.460 -0.011 0.000 0.404 175 C C -1.324 173.689 174.990 0.039 0.000 1.340 175 C CA -1.317 57.727 59.018 0.043 0.000 1.758 175 C CB -0.353 27.423 27.740 0.059 0.000 2.501 175 C HN 0.359 nan 8.230 nan 0.000 0.588 176 P HA 0.213 nan 4.420 nan 0.000 0.268 176 P C -2.373 174.934 177.300 0.012 0.000 1.204 176 P CA -0.693 62.420 63.100 0.022 0.000 0.768 176 P CB -0.077 31.641 31.700 0.029 0.000 0.842 177 P HA 0.027 nan 4.420 nan 0.000 0.272 177 P C 0.302 177.516 177.300 -0.143 0.000 1.230 177 P CA 0.105 63.156 63.100 -0.082 0.000 0.788 177 P CB 0.325 31.944 31.700 -0.136 0.000 0.949 178 H N 1.816 120.744 119.070 -0.236 0.000 2.730 178 H HA 0.309 4.858 4.556 -0.011 0.000 0.376 178 H C 0.297 175.502 175.328 -0.205 0.000 1.299 178 H CA -0.509 55.319 56.048 -0.368 0.000 1.447 178 H CB 0.451 29.717 29.762 -0.828 0.000 1.493 178 H HN 0.415 nan 8.280 nan 0.000 0.619 179 I N -1.921 118.597 120.570 -0.086 0.000 2.982 179 I HA 0.296 4.459 4.170 -0.011 0.000 0.312 179 I C 0.142 176.250 176.117 -0.015 0.000 1.041 179 I CA -1.021 60.222 61.300 -0.095 0.000 1.053 179 I CB 2.156 40.113 38.000 -0.071 0.000 1.248 179 I HN 0.416 nan 8.210 nan 0.000 0.471 180 E N 1.469 121.635 120.200 -0.057 0.000 2.290 180 E HA 0.135 4.478 4.350 -0.011 0.000 0.199 180 E C 0.198 176.714 176.600 -0.140 0.000 0.912 180 E CA 0.612 56.979 56.400 -0.054 0.000 0.924 180 E CB 0.559 30.239 29.700 -0.032 0.000 0.901 180 E HN 0.808 nan 8.360 nan 0.000 0.487 181 S N -0.905 114.706 115.700 -0.148 0.000 2.599 181 S HA 0.392 4.855 4.470 -0.011 0.000 0.287 181 S C 0.490 174.988 174.600 -0.170 0.000 1.105 181 S CA -0.698 57.376 58.200 -0.209 0.000 0.899 181 S CB 0.550 63.699 63.200 -0.085 0.000 1.100 181 S HN -0.116 nan 8.310 nan 0.000 0.482 182 F N 1.886 121.844 119.950 0.014 0.000 2.202 182 F HA -0.096 4.424 4.527 -0.012 0.000 0.301 182 F C 2.898 178.700 175.800 0.003 0.000 1.082 182 F CA 1.541 59.546 58.000 0.008 0.000 1.313 182 F CB -0.767 38.243 39.000 0.017 0.000 1.024 182 F HN 0.775 nan 8.300 nan 0.000 0.495 183 S N -1.164 114.632 115.700 0.160 0.000 2.522 183 S HA -0.105 4.358 4.470 -0.011 0.000 0.227 183 S C 1.491 176.122 174.600 0.052 0.000 0.986 183 S CA 0.794 59.051 58.200 0.095 0.000 0.929 183 S CB -0.414 62.830 63.200 0.073 0.000 0.769 183 S HN 0.241 nan 8.310 nan 0.000 0.529 184 D N 1.910 122.327 120.400 0.029 0.000 2.218 184 D HA -0.001 4.632 4.640 -0.011 0.000 0.204 184 D C 1.013 177.319 176.300 0.011 0.000 0.976 184 D CA 0.996 54.997 54.000 0.002 0.000 0.853 184 D CB -0.203 40.578 40.800 -0.031 0.000 0.939 184 D HN 0.572 nan 8.370 nan 0.000 0.481 185 V N -1.567 118.368 119.914 0.035 0.000 2.881 185 V HA 0.486 4.599 4.120 -0.011 0.000 0.316 185 V C -0.202 175.919 176.094 0.045 0.000 1.070 185 V CA -1.059 61.263 62.300 0.037 0.000 0.976 185 V CB 2.060 33.911 31.823 0.046 0.000 1.038 185 V HN -0.214 nan 8.190 nan 0.000 0.446 186 E N 2.421 122.643 120.200 0.037 0.000 2.014 186 E HA 0.422 4.765 4.350 -0.011 0.000 0.275 186 E C 0.131 176.753 176.600 0.037 0.000 0.997 186 E CA -0.042 56.380 56.400 0.036 0.000 0.804 186 E CB 1.384 31.102 29.700 0.030 0.000 1.090 186 E HN 0.668 nan 8.360 nan 0.000 0.401 187 M N 1.659 121.282 119.600 0.039 0.000 2.509 187 M HA 0.168 4.641 4.480 -0.011 0.000 0.250 187 M C 0.780 177.108 176.300 0.046 0.000 1.132 187 M CA 0.293 55.608 55.300 0.026 0.000 1.080 187 M CB 0.432 33.033 32.600 0.002 0.000 1.408 187 M HN 0.717 nan 8.290 nan 0.000 0.484 188 G N 0.889 109.718 108.800 0.048 0.000 2.707 188 G HA2 -0.198 3.756 3.960 -0.011 0.000 0.686 188 G HA3 -0.198 3.756 3.960 -0.011 0.000 0.686 188 G C -0.150 174.779 174.900 0.048 0.000 1.315 188 G CA -0.454 44.679 45.100 0.055 0.000 0.832 188 G HN 0.411 nan 8.290 nan 0.000 0.573 189 E N -0.458 119.760 120.200 0.030 0.000 2.150 189 E HA -0.022 4.321 4.350 -0.011 0.000 0.193 189 E C 2.616 179.218 176.600 0.003 0.000 0.985 189 E CA 1.338 57.743 56.400 0.009 0.000 0.814 189 E CB -0.022 29.673 29.700 -0.009 0.000 0.752 189 E HN 0.561 nan 8.360 nan 0.000 0.466 190 I N 0.811 121.382 120.570 0.002 0.000 2.163 190 I HA -0.266 3.897 4.170 -0.011 0.000 0.240 190 I C 2.155 178.319 176.117 0.079 0.000 1.081 190 I CA 0.681 61.970 61.300 -0.019 0.000 1.353 190 I CB -0.200 37.707 38.000 -0.155 0.000 1.054 190 I HN 0.137 nan 8.210 nan 0.000 0.407 191 I N 0.345 121.007 120.570 0.154 0.000 2.127 191 I HA -0.293 3.870 4.170 -0.011 0.000 0.241 191 I C 2.614 178.743 176.117 0.020 0.000 1.075 191 I CA 1.844 63.204 61.300 0.100 0.000 1.334 191 I CB -0.902 37.111 38.000 0.020 0.000 1.040 191 I HN 0.275 nan 8.210 nan 0.000 0.405 192 M N 0.312 119.918 119.600 0.011 0.000 2.117 192 M HA -0.109 4.364 4.480 -0.011 0.000 0.262 192 M C 2.393 178.697 176.300 0.007 0.000 1.065 192 M CA 1.768 57.067 55.300 -0.002 0.000 1.114 192 M CB -2.004 30.608 32.600 0.020 0.000 1.361 192 M HN 0.283 nan 8.290 nan 0.000 0.408 193 G N 0.439 109.250 108.800 0.018 0.000 2.422 193 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.218 193 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.218 193 G C 1.444 176.369 174.900 0.041 0.000 1.146 193 G CA 0.734 45.847 45.100 0.021 0.000 0.769 193 G HN 0.398 nan 8.290 nan 0.000 0.547 194 N N 0.591 119.336 118.700 0.074 0.000 2.244 194 N HA -0.005 4.728 4.740 -0.011 0.000 0.183 194 N C 2.153 177.704 175.510 0.069 0.000 1.016 194 N CA 0.519 53.638 53.050 0.115 0.000 0.866 194 N CB -0.193 38.429 38.487 0.226 0.000 0.980 194 N HN 0.351 nan 8.380 nan 0.000 0.430 195 I N 1.066 121.661 120.570 0.041 0.000 2.315 195 I HA -0.179 3.984 4.170 -0.011 0.000 0.248 195 I C 1.961 178.036 176.117 -0.070 0.000 1.117 195 I CA 0.957 62.218 61.300 -0.064 0.000 1.404 195 I CB -0.031 37.819 38.000 -0.250 0.000 1.071 195 I HN 0.023 nan 8.210 nan 0.000 0.419 196 E N 0.679 120.864 120.200 -0.025 0.000 2.106 196 E HA -0.128 4.215 4.350 -0.011 0.000 0.192 196 E C 2.335 178.914 176.600 -0.035 0.000 0.984 196 E CA 1.022 57.417 56.400 -0.008 0.000 0.806 196 E CB -0.205 29.503 29.700 0.013 0.000 0.750 196 E HN 0.492 nan 8.360 nan 0.000 0.458 197 L N 0.510 121.704 121.223 -0.048 0.000 2.093 197 L HA -0.132 4.201 4.340 -0.011 0.000 0.208 197 L C 2.284 179.057 176.870 -0.162 0.000 1.085 197 L CA 1.297 56.087 54.840 -0.083 0.000 0.755 197 L CB -0.440 41.579 42.059 -0.067 0.000 0.904 197 L HN 0.069 nan 8.230 nan 0.000 0.435 198 T N -1.154 113.249 114.554 -0.252 0.000 2.995 198 T HA -0.029 4.314 4.350 -0.011 0.000 0.269 198 T C 0.749 175.253 174.700 -0.328 0.000 1.091 198 T CA 0.170 62.003 62.100 -0.445 0.000 1.128 198 T CB -0.052 68.338 68.868 -0.797 0.000 0.891 198 T HN 0.285 nan 8.240 nan 0.000 0.492 199 R N -0.206 120.206 120.500 -0.148 0.000 3.656 199 R HA -0.132 4.202 4.340 -0.011 0.000 0.297 199 R C -1.204 175.224 176.300 0.213 0.000 1.166 199 R CA 0.105 56.217 56.100 0.021 0.000 0.799 199 R CB -2.399 27.918 30.300 0.028 0.000 1.285 199 R HN 0.343 nan 8.270 nan 0.000 0.477 200 Y N 0.233 120.584 120.300 0.085 0.000 2.335 200 Y HA 0.097 4.641 4.550 -0.010 0.000 0.331 200 Y C 2.048 178.075 175.900 0.212 0.000 1.094 200 Y CA -0.353 57.842 58.100 0.158 0.000 1.253 200 Y CB 1.024 39.585 38.460 0.168 0.000 1.203 200 Y HN 0.192 nan 8.280 nan 0.000 0.508 201 T N 1.378 116.148 114.554 0.360 0.000 3.042 201 T HA 0.191 4.534 4.350 -0.011 0.000 0.245 201 T C 0.400 175.252 174.700 0.254 0.000 1.029 201 T CA 0.034 62.286 62.100 0.254 0.000 1.120 201 T CB 0.304 69.247 68.868 0.125 0.000 0.917 201 T HN 0.662 nan 8.240 nan 0.000 0.467 202 R N 0.762 121.372 120.500 0.183 0.000 2.707 202 R HA 0.662 4.995 4.340 -0.011 0.000 0.272 202 R C -3.298 172.847 176.300 -0.258 0.000 1.011 202 R CA -2.097 53.939 56.100 -0.108 0.000 0.893 202 R CB 0.685 30.916 30.300 -0.114 0.000 1.233 202 R HN -0.058 nan 8.270 nan 0.000 0.464 203 P HA 0.014 nan 4.420 nan 0.000 0.271 203 P C -0.110 177.093 177.300 -0.162 0.000 1.216 203 P CA 0.001 62.793 63.100 -0.513 0.000 0.771 203 P CB 1.031 32.331 31.700 -0.667 0.000 0.864 204 T N 0.951 115.473 114.554 -0.052 0.000 2.802 204 T HA 0.111 4.454 4.350 -0.011 0.000 0.305 204 T C -1.671 173.025 174.700 -0.006 0.000 1.053 204 T CA -1.176 60.913 62.100 -0.019 0.000 1.058 204 T CB -0.527 68.325 68.868 -0.026 0.000 0.988 204 T HN 0.165 nan 8.240 nan 0.000 0.539 205 P HA -0.142 nan 4.420 nan 0.000 0.216 205 P C 1.779 179.123 177.300 0.072 0.000 1.157 205 P CA 0.643 63.758 63.100 0.026 0.000 0.880 205 P CB -0.236 31.457 31.700 -0.012 0.000 0.791 206 V N -0.609 119.332 119.914 0.045 0.000 2.490 206 V HA -0.294 3.819 4.120 -0.011 0.000 0.250 206 V C 2.181 178.356 176.094 0.134 0.000 1.061 206 V CA 1.977 64.327 62.300 0.083 0.000 1.064 206 V CB -0.980 30.899 31.823 0.094 0.000 0.670 206 V HN 0.132 nan 8.190 nan 0.000 0.461 207 Q N -0.626 119.230 119.800 0.093 0.000 2.119 207 Q HA -0.175 4.158 4.340 -0.011 0.000 0.201 207 Q C 2.294 178.343 176.000 0.081 0.000 0.972 207 Q CA 1.515 57.377 55.803 0.098 0.000 0.847 207 Q CB -0.172 28.620 28.738 0.089 0.000 0.903 207 Q HN 0.581 nan 8.270 nan 0.000 0.433 208 K N -0.323 120.110 120.400 0.054 0.000 2.152 208 K HA -0.184 4.129 4.320 -0.011 0.000 0.206 208 K C 1.578 178.174 176.600 -0.007 0.000 1.048 208 K CA 1.376 57.668 56.287 0.008 0.000 0.933 208 K CB -0.037 32.462 32.500 -0.002 0.000 0.721 208 K HN 0.348 nan 8.250 nan 0.000 0.447 209 H N -0.685 118.417 119.070 0.053 0.000 2.388 209 H HA 0.146 4.696 4.556 -0.011 0.000 0.304 209 H C 1.887 177.264 175.328 0.083 0.000 1.049 209 H CA 1.071 57.161 56.048 0.069 0.000 1.371 209 H CB 0.054 29.826 29.762 0.017 0.000 1.436 209 H HN 0.173 nan 8.280 nan 0.000 0.544 210 A N 0.648 123.599 122.820 0.218 0.000 1.968 210 A HA -0.036 4.277 4.320 -0.011 0.000 0.217 210 A C 2.195 179.892 177.584 0.188 0.000 1.169 210 A CA 0.937 53.100 52.037 0.209 0.000 0.638 210 A CB -0.629 18.541 19.000 0.283 0.000 0.812 210 A HN 0.313 nan 8.150 nan 0.000 0.446 211 I N 0.515 121.177 120.570 0.153 0.000 2.142 211 I HA -0.156 4.008 4.170 -0.011 0.000 0.240 211 I C -0.388 175.797 176.117 0.112 0.000 1.078 211 I CA 1.506 62.883 61.300 0.129 0.000 1.343 211 I CB -1.046 37.026 38.000 0.122 0.000 1.046 211 I HN 0.244 nan 8.210 nan 0.000 0.405 212 P HA -0.135 nan 4.420 nan 0.000 0.218 212 P C 1.891 179.246 177.300 0.090 0.000 1.149 212 P CA 1.594 64.734 63.100 0.067 0.000 0.817 212 P CB -0.067 31.648 31.700 0.025 0.000 0.785 213 I N -0.393 120.246 120.570 0.116 0.000 2.127 213 I HA -0.239 3.924 4.170 -0.011 0.000 0.241 213 I C 2.595 178.824 176.117 0.188 0.000 1.075 213 I CA 1.550 62.932 61.300 0.137 0.000 1.334 213 I CB -0.585 37.504 38.000 0.148 0.000 1.040 213 I HN -0.171 nan 8.210 nan 0.000 0.405 214 I N 0.341 121.052 120.570 0.235 0.000 2.252 214 I HA -0.261 3.902 4.170 -0.011 0.000 0.245 214 I C 2.528 178.842 176.117 0.329 0.000 1.102 214 I CA 1.096 62.611 61.300 0.359 0.000 1.385 214 I CB -0.328 37.836 38.000 0.273 0.000 1.064 214 I HN 0.122 nan 8.210 nan 0.000 0.414 215 K N 1.166 121.680 120.400 0.189 0.000 2.103 215 K HA -0.168 4.145 4.320 -0.011 0.000 0.207 215 K C 1.725 178.386 176.600 0.101 0.000 1.048 215 K CA 1.313 57.679 56.287 0.132 0.000 0.930 215 K CB -0.020 32.532 32.500 0.086 0.000 0.716 215 K HN 0.107 nan 8.250 nan 0.000 0.444 216 E N 0.830 121.081 120.200 0.084 0.000 2.494 216 E HA -0.023 4.320 4.350 -0.011 0.000 0.193 216 E C -0.480 176.113 176.600 -0.011 0.000 1.074 216 E CA 0.242 56.665 56.400 0.039 0.000 0.867 216 E CB 0.079 29.800 29.700 0.034 0.000 0.924 216 E HN 0.278 nan 8.360 nan 0.000 0.502 217 K N 0.547 120.924 120.400 -0.039 0.000 3.192 217 K HA -0.157 4.156 4.320 -0.011 0.000 0.278 217 K C -0.093 176.223 176.600 -0.475 0.000 1.164 217 K CA 0.457 56.525 56.287 -0.365 0.000 0.816 217 K CB -0.802 31.562 32.500 -0.228 0.000 1.256 217 K HN -0.034 nan 8.250 nan 0.000 0.497 218 R N 1.369 121.774 120.500 -0.159 0.000 2.474 218 R HA 0.241 4.574 4.340 -0.011 0.000 0.295 218 R C -0.027 176.407 176.300 0.223 0.000 0.980 218 R CA -0.765 55.341 56.100 0.011 0.000 0.934 218 R CB 0.879 31.224 30.300 0.075 0.000 1.101 218 R HN 0.041 nan 8.270 nan 0.000 0.469 219 D N 1.244 121.778 120.400 0.223 0.000 2.382 219 D HA 0.207 4.840 4.640 -0.011 0.000 0.240 219 D C -0.371 176.085 176.300 0.261 0.000 1.146 219 D CA -0.002 54.180 54.000 0.303 0.000 0.897 219 D CB 0.682 41.642 40.800 0.266 0.000 1.197 219 D HN 0.082 nan 8.370 nan 0.000 0.432 220 L N 1.983 123.305 121.223 0.165 0.000 2.438 220 L HA 0.464 4.797 4.340 -0.011 0.000 0.270 220 L C -1.618 175.200 176.870 -0.088 0.000 0.972 220 L CA -0.711 54.168 54.840 0.066 0.000 0.831 220 L CB 1.804 43.860 42.059 -0.005 0.000 1.273 220 L HN 0.255 nan 8.230 nan 0.000 0.405 221 M N 5.499 125.071 119.600 -0.046 0.000 2.047 221 M HA 0.782 5.255 4.480 -0.011 0.000 0.342 221 M C -1.043 175.091 176.300 -0.277 0.000 1.058 221 M CA -0.478 54.729 55.300 -0.155 0.000 0.991 221 M CB 0.945 33.518 32.600 -0.045 0.000 1.474 221 M HN 0.682 nan 8.290 nan 0.000 0.419 222 A N 4.305 126.838 122.820 -0.479 0.000 2.291 222 A HA 0.589 4.902 4.320 -0.011 0.000 0.311 222 A C -0.760 176.641 177.584 -0.305 0.000 1.224 222 A CA -0.666 51.071 52.037 -0.500 0.000 0.821 222 A CB 0.677 19.258 19.000 -0.699 0.000 1.172 222 A HN 0.916 nan 8.150 nan 0.000 0.494 223 C N 3.894 122.999 119.300 -0.324 0.000 2.256 223 C HA 0.750 5.203 4.460 -0.011 0.000 0.333 223 C C 0.458 175.402 174.990 -0.076 0.000 1.183 223 C CA 0.638 59.570 59.018 -0.144 0.000 1.692 223 C CB -1.625 26.012 27.740 -0.170 0.000 2.274 223 C HN 1.243 nan 8.230 nan 0.000 0.509 224 A N 6.323 129.170 122.820 0.045 0.000 2.594 224 A HA 0.712 5.025 4.320 -0.011 0.000 0.296 224 A C -1.096 176.561 177.584 0.121 0.000 1.061 224 A CA -0.606 51.483 52.037 0.086 0.000 0.689 224 A CB 1.163 20.266 19.000 0.172 0.000 1.280 224 A HN 0.867 nan 8.150 nan 0.000 0.406 225 Q N 0.161 120.011 119.800 0.082 0.000 2.486 225 Q HA 0.737 5.070 4.340 -0.011 0.000 0.274 225 Q C -0.599 175.434 176.000 0.055 0.000 1.076 225 Q CA -0.805 55.044 55.803 0.076 0.000 0.872 225 Q CB 0.725 29.497 28.738 0.056 0.000 1.383 225 Q HN 0.604 nan 8.270 nan 0.000 0.478 226 T N -0.124 114.458 114.554 0.046 0.000 2.946 226 T HA 0.340 4.683 4.350 -0.011 0.000 0.311 226 T C 1.084 175.788 174.700 0.008 0.000 1.063 226 T CA 0.705 62.819 62.100 0.025 0.000 1.139 226 T CB 0.218 69.101 68.868 0.026 0.000 0.994 226 T HN 1.049 nan 8.240 nan 0.000 0.547 227 G N 1.539 110.334 108.800 -0.008 0.000 2.234 227 G HA2 -0.331 3.622 3.960 -0.011 0.000 0.235 227 G HA3 -0.331 3.622 3.960 -0.011 0.000 0.235 227 G C 1.322 176.198 174.900 -0.040 0.000 0.997 227 G CA 0.537 45.622 45.100 -0.026 0.000 0.623 227 G HN 0.700 nan 8.290 nan 0.000 0.514 228 S N 0.030 115.717 115.700 -0.022 0.000 2.402 228 S HA 0.311 4.774 4.470 -0.011 0.000 0.229 228 S C 2.192 176.771 174.600 -0.036 0.000 1.021 228 S CA 2.181 60.370 58.200 -0.019 0.000 0.974 228 S CB -0.456 62.758 63.200 0.022 0.000 0.800 228 S HN 2.344 nan 8.310 nan 0.000 0.484 229 G N 1.481 110.247 108.800 -0.056 0.000 2.137 229 G HA2 -0.288 3.665 3.960 -0.011 0.000 0.237 229 G HA3 -0.288 3.665 3.960 -0.011 0.000 0.237 229 G C 0.661 175.504 174.900 -0.095 0.000 1.002 229 G CA 0.687 45.734 45.100 -0.089 0.000 0.702 229 G HN 0.643 nan 8.290 nan 0.000 0.515 230 K N -0.830 119.516 120.400 -0.089 0.000 2.209 230 K HA -0.060 4.253 4.320 -0.011 0.000 0.204 230 K C 2.056 178.372 176.600 -0.474 0.000 1.048 230 K CA 1.805 57.993 56.287 -0.166 0.000 0.940 230 K CB -0.486 31.974 32.500 -0.068 0.000 0.729 230 K HN 0.278 nan 8.250 nan 0.000 0.451 231 T N 1.585 115.863 114.554 -0.460 0.000 2.674 231 T HA -0.093 4.250 4.350 -0.011 0.000 0.265 231 T C 2.205 176.367 174.700 -0.897 0.000 1.039 231 T CA 1.580 63.173 62.100 -0.845 0.000 1.150 231 T CB -0.343 68.301 68.868 -0.373 0.000 0.864 231 T HN 0.477 nan 8.240 nan 0.000 0.427 232 A N 1.324 123.933 122.820 -0.352 0.000 2.015 232 A HA 0.302 4.616 4.320 -0.011 0.000 0.219 232 A C 2.623 180.056 177.584 -0.252 0.000 1.163 232 A CA 1.519 53.428 52.037 -0.214 0.000 0.646 232 A CB -0.986 18.064 19.000 0.084 0.000 0.806 232 A HN 0.498 nan 8.150 nan 0.000 0.448 233 A N 0.058 122.761 122.820 -0.195 0.000 1.940 233 A HA -0.043 4.270 4.320 -0.011 0.000 0.219 233 A C 1.952 179.565 177.584 0.048 0.000 1.176 233 A CA 1.793 53.817 52.037 -0.022 0.000 0.631 233 A CB -0.806 18.248 19.000 0.091 0.000 0.814 233 A HN 1.031 nan 8.150 nan 0.000 0.446 234 F N -1.454 118.454 119.950 -0.069 0.000 2.317 234 F HA 0.247 4.767 4.527 -0.011 0.000 0.293 234 F C 1.683 177.437 175.800 -0.078 0.000 1.085 234 F CA 0.402 58.383 58.000 -0.031 0.000 1.390 234 F CB -0.668 38.316 39.000 -0.027 0.000 1.077 234 F HN 0.042 nan 8.300 nan 0.000 0.517 235 L N 0.442 121.508 121.223 -0.262 0.000 2.093 235 L HA -0.128 4.205 4.340 -0.011 0.000 0.208 235 L C 2.562 179.307 176.870 -0.209 0.000 1.085 235 L CA 1.029 55.788 54.840 -0.134 0.000 0.755 235 L CB -0.644 41.344 42.059 -0.119 0.000 0.904 235 L HN 0.273 nan 8.230 nan 0.000 0.435 236 L N 0.027 121.051 121.223 -0.332 0.000 1.976 236 L HA -0.136 4.198 4.340 -0.011 0.000 0.209 236 L C -0.094 176.626 176.870 -0.249 0.000 1.071 236 L CA 1.524 56.116 54.840 -0.413 0.000 0.746 236 L CB -1.799 39.981 42.059 -0.464 0.000 0.890 236 L HN 0.236 nan 8.230 nan 0.000 0.432 237 P HA -0.134 nan 4.420 nan 0.000 0.220 237 P C 1.833 179.061 177.300 -0.119 0.000 1.152 237 P CA 1.465 64.525 63.100 -0.067 0.000 0.812 237 P CB 0.101 31.827 31.700 0.044 0.000 0.792 238 I N -0.436 120.035 120.570 -0.164 0.000 2.142 238 I HA -0.226 3.937 4.170 -0.011 0.000 0.240 238 I C 2.661 178.481 176.117 -0.496 0.000 1.078 238 I CA 1.309 62.379 61.300 -0.384 0.000 1.343 238 I CB -0.718 37.079 38.000 -0.338 0.000 1.046 238 I HN -0.159 nan 8.210 nan 0.000 0.405 239 L N -0.141 120.821 121.223 -0.436 0.000 2.046 239 L HA -0.245 4.089 4.340 -0.011 0.000 0.208 239 L C 2.773 179.024 176.870 -1.032 0.000 1.077 239 L CA 1.444 55.876 54.840 -0.681 0.000 0.747 239 L CB -0.615 41.118 42.059 -0.543 0.000 0.896 239 L HN 0.259 nan 8.230 nan 0.000 0.432 240 S N -0.680 114.643 115.700 -0.629 0.000 2.365 240 S HA -0.254 4.209 4.470 -0.011 0.000 0.225 240 S C 2.034 176.505 174.600 -0.215 0.000 1.039 240 S CA 1.547 59.522 58.200 -0.376 0.000 1.033 240 S CB -0.118 62.980 63.200 -0.169 0.000 0.887 240 S HN 0.426 nan 8.310 nan 0.000 0.447 241 Q N 0.295 119.996 119.800 -0.165 0.000 2.050 241 Q HA -0.065 4.268 4.340 -0.011 0.000 0.202 241 Q C 2.355 178.356 176.000 0.001 0.000 0.980 241 Q CA 1.512 57.306 55.803 -0.015 0.000 0.840 241 Q CB -0.509 28.294 28.738 0.108 0.000 0.898 241 Q HN 0.631 nan 8.270 nan 0.000 0.424 242 I N 0.270 120.759 120.570 -0.136 0.000 2.208 242 I HA -0.299 3.865 4.170 -0.011 0.000 0.245 242 I C 2.102 178.298 176.117 0.132 0.000 1.097 242 I CA 1.290 62.587 61.300 -0.004 0.000 1.363 242 I CB -0.415 37.548 38.000 -0.062 0.000 1.051 242 I HN 0.122 nan 8.210 nan 0.000 0.413 243 Y N -0.086 120.208 120.300 -0.009 0.000 2.220 243 Y HA -0.151 4.394 4.550 -0.009 0.000 0.291 243 Y C 2.973 178.874 175.900 0.001 0.000 1.129 243 Y CA 0.919 59.010 58.100 -0.015 0.000 1.161 243 Y CB -1.374 37.069 38.460 -0.027 0.000 0.997 243 Y HN 0.123 nan 8.280 nan 0.000 0.522 244 S N -0.318 115.480 115.700 0.163 0.000 2.355 244 S HA -0.122 4.341 4.470 -0.011 0.000 0.222 244 S C 0.661 175.314 174.600 0.088 0.000 1.031 244 S CA 1.591 59.853 58.200 0.104 0.000 0.993 244 S CB -0.362 62.883 63.200 0.075 0.000 0.859 244 S HN 0.591 nan 8.310 nan 0.000 0.453 245 D N -0.208 120.250 120.400 0.098 0.000 3.220 245 D HA 0.296 4.929 4.640 -0.011 0.000 0.309 245 D C 0.008 176.376 176.300 0.113 0.000 1.276 245 D CA -0.272 53.782 54.000 0.090 0.000 0.736 245 D CB -0.141 40.705 40.800 0.078 0.000 1.304 245 D HN 0.282 nan 8.370 nan 0.000 0.582 246 G N 1.077 109.947 108.800 0.117 0.000 2.537 246 G HA2 0.556 4.509 3.960 -0.011 0.000 0.273 246 G HA3 0.556 4.509 3.960 -0.011 0.000 0.273 246 G C -1.902 173.049 174.900 0.086 0.000 1.189 246 G CA -1.101 44.077 45.100 0.130 0.000 0.881 246 G HN 0.193 nan 8.290 nan 0.000 0.535 247 P HA 0.084 nan 4.420 nan 0.000 0.266 247 P C 0.519 177.823 177.300 0.008 0.000 1.186 247 P CA 0.074 63.187 63.100 0.021 0.000 0.767 247 P CB 0.301 31.995 31.700 -0.010 0.000 0.820 248 G N 1.883 110.673 108.800 -0.018 0.000 2.343 248 G HA2 -0.040 3.914 3.960 -0.011 0.000 0.254 248 G HA3 -0.040 3.914 3.960 -0.011 0.000 0.254 248 G C 0.948 175.833 174.900 -0.025 0.000 1.277 248 G CA -0.289 44.800 45.100 -0.017 0.000 0.909 248 G HN 0.585 nan 8.290 nan 0.000 0.502 249 E N 2.816 123.011 120.200 -0.008 0.000 2.045 249 E HA -0.302 4.041 4.350 -0.011 0.000 0.212 249 E C 2.661 179.252 176.600 -0.016 0.000 1.039 249 E CA 1.956 58.355 56.400 -0.002 0.000 0.860 249 E CB -0.356 29.345 29.700 0.002 0.000 0.776 249 E HN 0.512 nan 8.360 nan 0.000 0.467 250 A N 0.977 123.786 122.820 -0.019 0.000 1.902 250 A HA -0.181 4.132 4.320 -0.011 0.000 0.217 250 A C 2.345 179.904 177.584 -0.040 0.000 1.181 250 A CA 1.676 53.700 52.037 -0.023 0.000 0.623 250 A CB -0.788 18.201 19.000 -0.018 0.000 0.818 250 A HN 0.364 nan 8.150 nan 0.000 0.443 251 L N -0.424 120.767 121.223 -0.053 0.000 2.042 251 L HA -0.139 4.194 4.340 -0.011 0.000 0.210 251 L C 2.398 179.193 176.870 -0.124 0.000 1.076 251 L CA 2.458 57.251 54.840 -0.078 0.000 0.749 251 L CB -0.512 41.499 42.059 -0.080 0.000 0.893 251 L HN 0.372 nan 8.230 nan 0.000 0.432 252 R N -0.009 120.409 120.500 -0.137 0.000 2.115 252 R HA -0.012 4.321 4.340 -0.011 0.000 0.230 252 R C 2.082 178.304 176.300 -0.130 0.000 1.111 252 R CA 1.529 57.511 56.100 -0.197 0.000 0.976 252 R CB -0.811 29.395 30.300 -0.156 0.000 0.870 252 R HN 0.491 nan 8.270 nan 0.000 0.445 253 A N 0.376 123.159 122.820 -0.061 0.000 1.929 253 A HA -0.101 4.212 4.320 -0.011 0.000 0.216 253 A C 2.211 179.777 177.584 -0.031 0.000 1.176 253 A CA 1.416 53.438 52.037 -0.024 0.000 0.628 253 A CB -0.560 18.439 19.000 -0.002 0.000 0.816 253 A HN 0.531 nan 8.150 nan 0.000 0.444 254 M N -0.340 119.231 119.600 -0.047 0.000 2.117 254 M HA -0.179 4.295 4.480 -0.011 0.000 0.262 254 M C 1.788 178.057 176.300 -0.051 0.000 1.065 254 M CA 2.041 57.317 55.300 -0.041 0.000 1.114 254 M CB -0.234 32.341 32.600 -0.042 0.000 1.361 254 M HN 0.296 nan 8.290 nan 0.000 0.408 255 K N 0.065 120.404 120.400 -0.103 0.000 2.148 255 K HA -0.117 4.196 4.320 -0.011 0.000 0.204 255 K C 1.453 177.991 176.600 -0.104 0.000 1.050 255 K CA 1.552 57.762 56.287 -0.128 0.000 0.942 255 K CB -0.027 32.304 32.500 -0.282 0.000 0.724 255 K HN 0.581 nan 8.250 nan 0.000 0.446 256 E N 0.111 120.272 120.200 -0.066 0.000 2.472 256 E HA 0.047 4.390 4.350 -0.011 0.000 0.196 256 E C -0.003 176.676 176.600 0.131 0.000 1.033 256 E CA -0.179 56.267 56.400 0.076 0.000 0.886 256 E CB 0.343 30.114 29.700 0.118 0.000 0.944 256 E HN 0.181 nan 8.360 nan 0.000 0.492 257 N N 1.628 120.368 118.700 0.065 0.000 2.469 257 N HA 0.111 4.844 4.740 -0.011 0.000 0.239 257 N C -0.164 175.379 175.510 0.055 0.000 1.053 257 N CA -0.076 53.010 53.050 0.060 0.000 0.937 257 N CB 1.273 39.778 38.487 0.029 0.000 1.163 257 N HN 0.056 nan 8.380 nan 0.000 0.509 258 G N 0.921 109.767 108.800 0.077 0.000 2.525 258 G HA2 0.069 4.022 3.960 -0.011 0.000 0.287 258 G HA3 0.069 4.022 3.960 -0.011 0.000 0.287 258 G C 0.979 175.872 174.900 -0.012 0.000 1.350 258 G CA -0.331 44.803 45.100 0.057 0.000 1.039 258 G HN 0.557 nan 8.290 nan 0.000 0.513 259 R N -1.524 118.928 120.500 -0.080 0.000 2.154 259 R HA -0.150 4.183 4.340 -0.011 0.000 0.248 259 R C 1.034 177.053 176.300 -0.468 0.000 1.155 259 R CA 1.660 57.580 56.100 -0.300 0.000 0.979 259 R CB -0.260 29.792 30.300 -0.413 0.000 0.869 259 R HN 0.585 nan 8.270 nan 0.000 0.452 260 Y N -0.722 119.593 120.300 0.025 0.000 2.555 260 Y HA 0.340 4.883 4.550 -0.012 0.000 0.259 260 Y C 1.000 176.914 175.900 0.022 0.000 1.179 260 Y CA 0.308 58.420 58.100 0.020 0.000 1.230 260 Y CB 1.089 39.558 38.460 0.016 0.000 1.146 260 Y HN 0.382 nan 8.280 nan 0.000 0.526 261 G N 0.980 109.838 108.800 0.096 0.000 2.482 261 G HA2 -0.259 3.695 3.960 -0.011 0.000 0.214 261 G HA3 -0.259 3.695 3.960 -0.011 0.000 0.214 261 G C -0.529 174.428 174.900 0.095 0.000 1.271 261 G CA -0.883 44.265 45.100 0.081 0.000 0.944 261 G HN 0.209 nan 8.290 nan 0.000 0.568 262 R N 1.031 121.582 120.500 0.085 0.000 2.891 262 R HA 0.382 4.715 4.340 -0.011 0.000 0.248 262 R C 1.576 177.923 176.300 0.077 0.000 1.439 262 R CA -0.350 55.805 56.100 0.093 0.000 1.288 262 R CB -0.095 30.254 30.300 0.082 0.000 1.212 262 R HN 0.376 nan 8.270 nan 0.000 0.605 263 R N 1.270 121.822 120.500 0.086 0.000 2.265 263 R HA 0.031 4.364 4.340 -0.011 0.000 0.194 263 R C 0.224 176.529 176.300 0.009 0.000 0.931 263 R CA 0.389 56.519 56.100 0.051 0.000 1.032 263 R CB 0.209 30.550 30.300 0.068 0.000 0.980 263 R HN 0.237 nan 8.270 nan 0.000 0.497 264 K N 1.358 121.765 120.400 0.011 0.000 2.270 264 K HA 0.158 4.471 4.320 -0.011 0.000 0.255 264 K C -0.597 175.920 176.600 -0.139 0.000 0.936 264 K CA -0.533 55.693 56.287 -0.102 0.000 0.809 264 K CB 1.383 33.798 32.500 -0.142 0.000 1.131 264 K HN -0.295 nan 8.250 nan 0.000 0.427 265 Q N 2.497 122.164 119.800 -0.222 0.000 2.226 265 Q HA 0.257 4.590 4.340 -0.011 0.000 0.256 265 Q C -1.133 174.676 176.000 -0.317 0.000 0.962 265 Q CA -0.376 55.340 55.803 -0.143 0.000 0.887 265 Q CB 1.241 29.929 28.738 -0.083 0.000 1.282 265 Q HN 0.654 nan 8.270 nan 0.000 0.449 266 Y N 0.567 120.904 120.300 0.063 0.000 2.787 266 Y HA 0.288 4.831 4.550 -0.012 0.000 0.352 266 Y C -2.045 173.932 175.900 0.127 0.000 1.027 266 Y CA -2.176 56.008 58.100 0.140 0.000 1.219 266 Y CB 1.227 39.895 38.460 0.346 0.000 1.110 266 Y HN 0.341 nan 8.280 nan 0.000 0.614 267 P HA 0.087 nan 4.420 nan 0.000 0.265 267 P C 0.798 178.232 177.300 0.224 0.000 1.193 267 P CA 0.393 63.584 63.100 0.152 0.000 0.765 267 P CB 1.038 32.797 31.700 0.098 0.000 0.823 268 I N 0.116 120.834 120.570 0.248 0.000 2.546 268 I HA -0.079 4.084 4.170 -0.011 0.000 0.255 268 I C 1.080 177.396 176.117 0.332 0.000 1.163 268 I CA 1.319 62.798 61.300 0.297 0.000 1.457 268 I CB 0.006 38.194 38.000 0.313 0.000 1.092 268 I HN 0.307 nan 8.210 nan 0.000 0.434 269 S N 0.591 116.446 115.700 0.259 0.000 2.575 269 S HA 0.585 5.048 4.470 -0.011 0.000 0.278 269 S C -1.253 173.440 174.600 0.155 0.000 1.139 269 S CA -0.656 57.690 58.200 0.244 0.000 0.954 269 S CB 1.504 64.805 63.200 0.169 0.000 1.054 269 S HN 0.079 nan 8.310 nan 0.000 0.483 270 L N 5.633 126.927 121.223 0.118 0.000 2.356 270 L HA 0.788 5.121 4.340 -0.011 0.000 0.277 270 L C -1.462 175.430 176.870 0.036 0.000 0.996 270 L CA -0.404 54.476 54.840 0.067 0.000 0.822 270 L CB 1.811 43.891 42.059 0.035 0.000 1.256 270 L HN 0.469 nan 8.230 nan 0.000 0.413 271 V N 6.448 126.384 119.914 0.037 0.000 2.357 271 V HA 0.428 4.541 4.120 -0.011 0.000 0.284 271 V C 0.072 176.165 176.094 -0.001 0.000 1.018 271 V CA -0.533 61.765 62.300 -0.004 0.000 0.841 271 V CB 1.276 33.136 31.823 0.062 0.000 0.991 271 V HN 0.626 nan 8.190 nan 0.000 0.437 272 L N 4.524 125.729 121.223 -0.029 0.000 2.312 272 L HA 0.855 5.188 4.340 -0.011 0.000 0.281 272 L C 0.361 177.215 176.870 -0.027 0.000 1.070 272 L CA -0.078 54.740 54.840 -0.038 0.000 0.805 272 L CB 1.526 43.560 42.059 -0.041 0.000 1.174 272 L HN 0.778 nan 8.230 nan 0.000 0.434 273 A N 4.499 127.295 122.820 -0.041 0.000 2.498 273 A HA 0.744 5.057 4.320 -0.011 0.000 0.298 273 A C -2.279 175.270 177.584 -0.058 0.000 1.075 273 A CA -1.197 50.836 52.037 -0.007 0.000 0.714 273 A CB 1.618 20.644 19.000 0.042 0.000 1.299 273 A HN 0.503 nan 8.150 nan 0.000 0.407 274 P HA 0.021 nan 4.420 nan 0.000 0.222 274 P C 0.584 177.966 177.300 0.136 0.000 1.153 274 P CA 1.653 64.811 63.100 0.095 0.000 0.798 274 P CB 0.055 31.866 31.700 0.185 0.000 0.796 275 T N -4.791 109.811 114.554 0.081 0.000 2.896 275 T HA 0.408 4.751 4.350 -0.011 0.000 0.297 275 T C 0.977 175.683 174.700 0.011 0.000 1.108 275 T CA -0.956 61.188 62.100 0.073 0.000 1.004 275 T CB 2.541 71.443 68.868 0.058 0.000 1.159 275 T HN -0.108 nan 8.240 nan 0.000 0.499 276 R N 0.631 121.104 120.500 -0.045 0.000 2.096 276 R HA -0.203 4.130 4.340 -0.011 0.000 0.240 276 R C 1.890 178.042 176.300 -0.247 0.000 1.139 276 R CA 2.316 58.256 56.100 -0.267 0.000 0.952 276 R CB -0.487 29.523 30.300 -0.485 0.000 0.854 276 R HN 0.784 nan 8.270 nan 0.000 0.436 277 E N 0.260 120.375 120.200 -0.143 0.000 2.077 277 E HA -0.181 4.162 4.350 -0.011 0.000 0.193 277 E C 1.825 178.406 176.600 -0.032 0.000 0.989 277 E CA 1.185 57.531 56.400 -0.090 0.000 0.800 277 E CB -0.205 29.464 29.700 -0.051 0.000 0.746 277 E HN 0.326 nan 8.360 nan 0.000 0.452 278 L N 0.057 121.279 121.223 -0.001 0.000 2.056 278 L HA 0.041 4.374 4.340 -0.011 0.000 0.207 278 L C 2.109 179.015 176.870 0.059 0.000 1.078 278 L CA 2.054 56.916 54.840 0.037 0.000 0.749 278 L CB -1.088 41.004 42.059 0.055 0.000 0.901 278 L HN 0.167 nan 8.230 nan 0.000 0.433 279 A N -0.951 121.902 122.820 0.054 0.000 1.892 279 A HA -0.210 4.103 4.320 -0.011 0.000 0.218 279 A C 2.292 179.960 177.584 0.140 0.000 1.188 279 A CA 2.351 54.450 52.037 0.104 0.000 0.631 279 A CB -1.240 17.839 19.000 0.131 0.000 0.822 279 A HN 0.299 nan 8.150 nan 0.000 0.447 280 V N 0.089 120.049 119.914 0.077 0.000 2.332 280 V HA -0.356 3.757 4.120 -0.011 0.000 0.248 280 V C 2.681 178.875 176.094 0.166 0.000 1.055 280 V CA 2.350 64.726 62.300 0.126 0.000 1.038 280 V CB -1.004 30.817 31.823 -0.003 0.000 0.651 280 V HN 0.662 nan 8.190 nan 0.000 0.450 281 Q N -0.475 119.379 119.800 0.090 0.000 2.061 281 Q HA -0.207 4.126 4.340 -0.011 0.000 0.204 281 Q C 2.260 178.306 176.000 0.076 0.000 0.984 281 Q CA 2.039 57.882 55.803 0.067 0.000 0.846 281 Q CB -0.328 28.436 28.738 0.043 0.000 0.902 281 Q HN 0.591 nan 8.270 nan 0.000 0.421 282 I N -0.272 120.366 120.570 0.113 0.000 2.226 282 I HA -0.289 3.874 4.170 -0.011 0.000 0.245 282 I C 2.356 178.560 176.117 0.145 0.000 1.100 282 I CA 1.242 62.618 61.300 0.127 0.000 1.374 282 I CB -0.382 37.743 38.000 0.208 0.000 1.057 282 I HN 0.204 nan 8.210 nan 0.000 0.413 283 Y N 1.973 122.313 120.300 0.066 0.000 2.181 283 Y HA -0.261 4.283 4.550 -0.010 0.000 0.288 283 Y C 2.380 178.295 175.900 0.025 0.000 1.146 283 Y CA 1.746 59.883 58.100 0.063 0.000 1.164 283 Y CB -0.287 38.221 38.460 0.080 0.000 0.982 283 Y HN 0.169 nan 8.280 nan 0.000 0.515 284 E N -0.264 119.885 120.200 -0.086 0.000 2.110 284 E HA -0.245 4.098 4.350 -0.011 0.000 0.193 284 E C 2.043 178.498 176.600 -0.242 0.000 0.988 284 E CA 1.282 57.553 56.400 -0.216 0.000 0.804 284 E CB -0.130 29.536 29.700 -0.056 0.000 0.745 284 E HN 0.507 nan 8.360 nan 0.000 0.458 285 E N 1.021 121.130 120.200 -0.151 0.000 2.077 285 E HA -0.166 4.178 4.350 -0.011 0.000 0.193 285 E C 1.902 178.372 176.600 -0.217 0.000 0.989 285 E CA 1.279 57.567 56.400 -0.188 0.000 0.800 285 E CB -0.175 29.498 29.700 -0.045 0.000 0.746 285 E HN 0.235 nan 8.360 nan 0.000 0.452 286 A N 0.954 123.716 122.820 -0.097 0.000 1.917 286 A HA -0.255 4.058 4.320 -0.011 0.000 0.219 286 A C 2.197 179.708 177.584 -0.122 0.000 1.182 286 A CA 1.894 53.914 52.037 -0.028 0.000 0.633 286 A CB -0.588 18.425 19.000 0.020 0.000 0.819 286 A HN 0.226 nan 8.150 nan 0.000 0.448 287 R N -0.378 119.948 120.500 -0.289 0.000 2.096 287 R HA -0.125 4.208 4.340 -0.011 0.000 0.235 287 R C 2.139 178.291 176.300 -0.247 0.000 1.127 287 R CA 1.582 57.519 56.100 -0.271 0.000 0.968 287 R CB -0.302 29.765 30.300 -0.389 0.000 0.861 287 R HN 0.547 nan 8.270 nan 0.000 0.440 288 K N -0.324 119.824 120.400 -0.421 0.000 2.152 288 K HA -0.129 4.184 4.320 -0.011 0.000 0.206 288 K C 1.455 177.746 176.600 -0.516 0.000 1.048 288 K CA 1.371 57.302 56.287 -0.594 0.000 0.933 288 K CB -0.030 31.893 32.500 -0.962 0.000 0.721 288 K HN 0.124 nan 8.250 nan 0.000 0.447 289 F N -0.282 119.638 119.950 -0.050 0.000 2.714 289 F HA 0.043 4.562 4.527 -0.014 0.000 0.294 289 F C 2.281 178.148 175.800 0.112 0.000 1.120 289 F CA 0.260 58.260 58.000 -0.000 0.000 1.398 289 F CB -0.139 38.829 39.000 -0.053 0.000 1.120 289 F HN -0.061 nan 8.300 nan 0.000 0.589 290 S N -1.185 114.648 115.700 0.221 0.000 2.558 290 S HA -0.042 4.421 4.470 -0.011 0.000 0.217 290 S C 0.620 175.298 174.600 0.130 0.000 0.975 290 S CA -0.247 58.086 58.200 0.220 0.000 0.912 290 S CB -1.046 62.247 63.200 0.154 0.000 0.776 290 S HN 0.238 nan 8.310 nan 0.000 0.526 291 Y N 3.570 123.855 120.300 -0.025 0.000 2.811 291 Y HA 0.163 4.710 4.550 -0.006 0.000 0.334 291 Y C 1.082 176.936 175.900 -0.077 0.000 1.247 291 Y CA 0.145 58.207 58.100 -0.063 0.000 1.526 291 Y CB -0.109 38.300 38.460 -0.085 0.000 1.284 291 Y HN 0.348 nan 8.280 nan 0.000 0.586 292 R N 1.201 121.372 120.500 -0.547 0.000 4.000 292 R HA -0.218 4.115 4.340 -0.011 0.000 0.362 292 R C 0.076 176.157 176.300 -0.365 0.000 1.183 292 R CA 1.006 56.783 56.100 -0.537 0.000 1.011 292 R CB -2.204 27.682 30.300 -0.690 0.000 1.501 292 R HN 0.725 nan 8.270 nan 0.000 0.553 293 S N -0.287 115.223 115.700 -0.317 0.000 2.768 293 S HA 0.473 4.936 4.470 -0.011 0.000 0.300 293 S C 1.069 175.511 174.600 -0.263 0.000 1.122 293 S CA -0.484 57.465 58.200 -0.419 0.000 0.995 293 S CB 1.872 64.653 63.200 -0.698 0.000 1.195 293 S HN 0.382 nan 8.310 nan 0.000 0.547 294 R N -0.341 119.992 120.500 -0.279 0.000 2.297 294 R HA 0.278 4.611 4.340 -0.011 0.000 0.197 294 R C -0.362 175.710 176.300 -0.381 0.000 0.943 294 R CA -0.016 55.938 56.100 -0.243 0.000 1.038 294 R CB -0.582 29.591 30.300 -0.212 0.000 0.957 294 R HN 0.347 nan 8.270 nan 0.000 0.484 295 V N 2.601 122.374 119.914 -0.236 0.000 2.455 295 V HA 0.162 4.275 4.120 -0.011 0.000 0.273 295 V C 0.050 176.179 176.094 0.059 0.000 1.045 295 V CA -0.434 61.761 62.300 -0.175 0.000 0.976 295 V CB 1.026 32.932 31.823 0.139 0.000 0.993 295 V HN 0.263 nan 8.190 nan 0.000 0.475 296 R N 7.684 128.384 120.500 0.334 0.000 2.265 296 R HA 0.438 4.771 4.340 -0.011 0.000 0.328 296 R C -2.627 173.848 176.300 0.293 0.000 0.969 296 R CA -1.739 54.538 56.100 0.296 0.000 0.832 296 R CB 1.644 32.118 30.300 0.290 0.000 1.139 296 R HN 0.443 nan 8.270 nan 0.000 0.457 297 P HA 0.221 nan 4.420 nan 0.000 0.276 297 P C -0.836 176.693 177.300 0.382 0.000 1.252 297 P CA -0.601 62.658 63.100 0.264 0.000 0.802 297 P CB 1.238 33.045 31.700 0.178 0.000 1.035 298 C N 0.554 120.061 119.300 0.344 0.000 3.173 298 C HA 0.702 5.155 4.460 -0.011 0.000 0.310 298 C C -0.976 174.039 174.990 0.042 0.000 1.306 298 C CA -0.413 58.713 59.018 0.180 0.000 1.426 298 C CB 1.787 29.566 27.740 0.065 0.000 1.800 298 C HN 0.433 nan 8.230 nan 0.000 0.470 299 V N 4.319 124.079 119.914 -0.257 0.000 2.686 299 V HA 0.858 4.972 4.120 -0.011 0.000 0.306 299 V C -0.855 175.092 176.094 -0.244 0.000 1.065 299 V CA -0.183 61.998 62.300 -0.198 0.000 0.894 299 V CB 2.009 33.673 31.823 -0.265 0.000 1.004 299 V HN 1.125 nan 8.190 nan 0.000 0.424 300 V N 4.831 124.636 119.914 -0.182 0.000 2.876 300 V HA 0.923 5.036 4.120 -0.011 0.000 0.312 300 V C -1.307 174.652 176.094 -0.225 0.000 1.085 300 V CA -0.682 61.406 62.300 -0.352 0.000 0.945 300 V CB 1.569 33.255 31.823 -0.227 0.000 1.017 300 V HN 1.304 nan 8.190 nan 0.000 0.428 301 Y N 0.771 121.037 120.300 -0.056 0.000 2.592 301 Y HA 0.893 5.436 4.550 -0.012 0.000 0.334 301 Y C 0.260 176.150 175.900 -0.016 0.000 1.136 301 Y CA -0.773 57.305 58.100 -0.037 0.000 1.042 301 Y CB 0.741 39.183 38.460 -0.029 0.000 1.325 301 Y HN 1.076 nan 8.280 nan 0.000 0.457 302 G N 0.121 109.038 108.800 0.195 0.000 2.664 302 G HA2 0.411 4.365 3.960 -0.011 0.000 0.242 302 G HA3 0.411 4.365 3.960 -0.011 0.000 0.242 302 G C 0.883 175.901 174.900 0.197 0.000 1.225 302 G CA -0.057 45.134 45.100 0.151 0.000 0.849 302 G HN 2.077 nan 8.290 nan 0.000 0.581 303 G N -1.926 106.950 108.800 0.126 0.000 2.147 303 G HA2 0.301 4.254 3.960 -0.011 0.000 0.244 303 G HA3 0.301 4.254 3.960 -0.011 0.000 0.244 303 G C 0.282 175.257 174.900 0.125 0.000 1.005 303 G CA 0.912 46.080 45.100 0.112 0.000 0.713 303 G HN 2.142 nan 8.290 nan 0.000 0.515 304 A N -0.980 121.907 122.820 0.112 0.000 2.606 304 A HA 0.669 4.982 4.320 -0.011 0.000 0.293 304 A C -0.434 177.155 177.584 0.008 0.000 1.082 304 A CA 0.222 52.313 52.037 0.090 0.000 0.685 304 A CB 0.930 20.049 19.000 0.198 0.000 1.284 304 A HN 0.830 nan 8.150 nan 0.000 0.408 305 D N 0.730 121.129 120.400 -0.002 0.000 2.520 305 D HA 0.035 4.668 4.640 -0.011 0.000 0.243 305 D C 0.920 177.182 176.300 -0.063 0.000 1.160 305 D CA 0.611 54.596 54.000 -0.026 0.000 0.877 305 D CB 0.304 41.092 40.800 -0.019 0.000 1.150 305 D HN 0.429 nan 8.370 nan 0.000 0.494 306 I N 3.391 123.925 120.570 -0.059 0.000 2.406 306 I HA 0.028 4.191 4.170 -0.011 0.000 0.249 306 I C 2.037 178.108 176.117 -0.076 0.000 1.122 306 I CA 0.941 62.193 61.300 -0.080 0.000 1.431 306 I CB -0.231 37.732 38.000 -0.062 0.000 1.087 306 I HN 0.647 nan 8.210 nan 0.000 0.424 307 G N 0.018 108.785 108.800 -0.056 0.000 2.529 307 G HA2 -0.377 3.576 3.960 -0.011 0.000 0.219 307 G HA3 -0.377 3.576 3.960 -0.011 0.000 0.219 307 G C 1.530 176.398 174.900 -0.054 0.000 1.177 307 G CA 1.016 46.087 45.100 -0.049 0.000 0.773 307 G HN 0.452 nan 8.290 nan 0.000 0.573 308 Q N -0.420 119.346 119.800 -0.056 0.000 2.096 308 Q HA -0.185 4.148 4.340 -0.011 0.000 0.204 308 Q C 2.820 178.769 176.000 -0.085 0.000 0.982 308 Q CA 1.746 57.514 55.803 -0.060 0.000 0.850 308 Q CB -0.127 28.579 28.738 -0.054 0.000 0.901 308 Q HN 0.663 nan 8.270 nan 0.000 0.422 309 Q N -0.127 119.599 119.800 -0.123 0.000 2.084 309 Q HA -0.145 4.188 4.340 -0.011 0.000 0.202 309 Q C 2.089 178.019 176.000 -0.115 0.000 0.978 309 Q CA 1.197 56.905 55.803 -0.159 0.000 0.844 309 Q CB -0.052 28.549 28.738 -0.228 0.000 0.898 309 Q HN 0.431 nan 8.270 nan 0.000 0.426 310 I N 0.460 120.975 120.570 -0.092 0.000 2.179 310 I HA -0.306 3.857 4.170 -0.011 0.000 0.242 310 I C 2.350 178.434 176.117 -0.055 0.000 1.088 310 I CA 1.247 62.504 61.300 -0.072 0.000 1.357 310 I CB -0.236 37.726 38.000 -0.063 0.000 1.051 310 I HN 0.149 nan 8.210 nan 0.000 0.409 311 R N 0.265 120.736 120.500 -0.048 0.000 2.105 311 R HA -0.227 4.107 4.340 -0.011 0.000 0.239 311 R C 1.934 178.217 176.300 -0.028 0.000 1.135 311 R CA 1.881 57.962 56.100 -0.033 0.000 0.967 311 R CB -0.472 29.811 30.300 -0.027 0.000 0.861 311 R HN 0.351 nan 8.270 nan 0.000 0.442 312 D N 0.585 120.960 120.400 -0.042 0.000 2.123 312 D HA -0.065 4.568 4.640 -0.011 0.000 0.200 312 D C 1.940 178.224 176.300 -0.027 0.000 0.976 312 D CA 0.814 54.794 54.000 -0.034 0.000 0.831 312 D CB -0.001 40.763 40.800 -0.060 0.000 0.974 312 D HN 0.066 nan 8.370 nan 0.000 0.469 313 L N 0.499 121.694 121.223 -0.047 0.000 2.051 313 L HA -0.208 4.125 4.340 -0.011 0.000 0.214 313 L C 2.294 179.149 176.870 -0.025 0.000 1.076 313 L CA 1.435 56.250 54.840 -0.042 0.000 0.758 313 L CB -0.548 41.473 42.059 -0.062 0.000 0.890 313 L HN 0.128 nan 8.230 nan 0.000 0.433 314 E N -0.154 120.034 120.200 -0.020 0.000 2.267 314 E HA -0.207 4.136 4.350 -0.011 0.000 0.197 314 E C 2.171 178.778 176.600 0.012 0.000 0.998 314 E CA 0.738 57.136 56.400 -0.004 0.000 0.830 314 E CB -0.016 29.683 29.700 -0.001 0.000 0.751 314 E HN 0.467 nan 8.360 nan 0.000 0.491 315 R N -0.203 120.307 120.500 0.017 0.000 2.276 315 R HA 0.098 4.431 4.340 -0.011 0.000 0.203 315 R C 0.449 176.780 176.300 0.051 0.000 1.017 315 R CA 0.522 56.644 56.100 0.037 0.000 1.010 315 R CB 0.562 30.888 30.300 0.043 0.000 0.900 315 R HN 0.078 nan 8.270 nan 0.000 0.469 316 G N 0.450 109.266 108.800 0.025 0.000 2.957 316 G HA2 -0.044 3.909 3.960 -0.011 0.000 0.636 316 G HA3 -0.044 3.909 3.960 -0.011 0.000 0.636 316 G C -0.804 174.098 174.900 0.002 0.000 1.401 316 G CA -0.954 44.140 45.100 -0.010 0.000 0.941 316 G HN 0.214 nan 8.290 nan 0.000 0.610 317 C N 1.283 120.534 119.300 -0.082 0.000 2.534 317 C HA 0.704 5.157 4.460 -0.011 0.000 0.309 317 C C 0.991 175.929 174.990 -0.087 0.000 1.072 317 C CA -1.060 57.957 59.018 -0.002 0.000 1.441 317 C CB -0.408 27.345 27.740 0.021 0.000 1.906 317 C HN 0.843 nan 8.230 nan 0.000 0.429 318 H N 1.072 120.214 119.070 0.121 0.000 2.436 318 H HA 0.195 4.745 4.556 -0.009 0.000 0.294 318 H C 0.499 175.908 175.328 0.134 0.000 1.048 318 H CA 0.878 57.006 56.048 0.133 0.000 1.353 318 H CB 0.160 29.999 29.762 0.129 0.000 1.414 318 H HN 0.677 nan 8.280 nan 0.000 0.536 319 L N 1.205 122.569 121.223 0.236 0.000 2.343 319 L HA 0.349 4.682 4.340 -0.011 0.000 0.278 319 L C -1.536 175.432 176.870 0.164 0.000 0.996 319 L CA -1.182 53.767 54.840 0.183 0.000 0.831 319 L CB 1.283 43.445 42.059 0.171 0.000 1.232 319 L HN 0.053 nan 8.230 nan 0.000 0.413 320 L N 6.176 127.475 121.223 0.127 0.000 2.307 320 L HA 0.620 4.953 4.340 -0.011 0.000 0.284 320 L C -0.986 175.947 176.870 0.104 0.000 1.023 320 L CA -0.237 54.661 54.840 0.098 0.000 0.810 320 L CB 1.839 43.927 42.059 0.048 0.000 1.231 320 L HN 0.348 nan 8.230 nan 0.000 0.423 321 V N 4.755 124.741 119.914 0.120 0.000 2.472 321 V HA 0.929 5.042 4.120 -0.011 0.000 0.290 321 V C 0.151 176.281 176.094 0.060 0.000 1.037 321 V CA -0.092 62.277 62.300 0.115 0.000 0.908 321 V CB 0.937 32.873 31.823 0.187 0.000 0.985 321 V HN 1.024 nan 8.190 nan 0.000 0.454 322 A N 2.743 125.583 122.820 0.032 0.000 2.574 322 A HA 0.802 5.115 4.320 -0.011 0.000 0.297 322 A C -0.175 177.383 177.584 -0.044 0.000 1.062 322 A CA -0.380 51.654 52.037 -0.006 0.000 0.686 322 A CB 1.819 20.796 19.000 -0.037 0.000 1.285 322 A HN 0.922 nan 8.150 nan 0.000 0.403 323 T N 0.074 114.596 114.554 -0.054 0.000 2.897 323 T HA 0.498 4.841 4.350 -0.011 0.000 0.294 323 T C -1.969 172.568 174.700 -0.273 0.000 1.004 323 T CA -1.280 60.704 62.100 -0.193 0.000 1.106 323 T CB 1.026 69.826 68.868 -0.113 0.000 0.949 323 T HN 0.229 nan 8.240 nan 0.000 0.520 324 P HA 0.019 nan 4.420 nan 0.000 0.216 324 P C 1.852 179.073 177.300 -0.131 0.000 1.153 324 P CA 1.180 64.076 63.100 -0.340 0.000 0.848 324 P CB -0.316 31.097 31.700 -0.478 0.000 0.787 325 G N -0.069 108.699 108.800 -0.054 0.000 2.418 325 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.217 325 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.217 325 G C 1.851 176.774 174.900 0.038 0.000 1.158 325 G CA 0.724 45.889 45.100 0.108 0.000 0.771 325 G HN 0.152 nan 8.290 nan 0.000 0.545 326 R N 0.067 120.570 120.500 0.005 0.000 2.092 326 R HA 0.062 4.395 4.340 -0.011 0.000 0.231 326 R C 2.339 178.613 176.300 -0.044 0.000 1.119 326 R CA 1.001 57.089 56.100 -0.020 0.000 0.970 326 R CB -0.971 29.309 30.300 -0.034 0.000 0.864 326 R HN 0.332 nan 8.270 nan 0.000 0.440 327 L N -0.138 121.052 121.223 -0.054 0.000 2.046 327 L HA -0.094 4.240 4.340 -0.011 0.000 0.208 327 L C 2.052 178.896 176.870 -0.042 0.000 1.077 327 L CA 1.586 56.393 54.840 -0.056 0.000 0.747 327 L CB -0.683 41.340 42.059 -0.061 0.000 0.896 327 L HN 0.069 nan 8.230 nan 0.000 0.432 328 V N -0.044 119.856 119.914 -0.024 0.000 2.287 328 V HA -0.332 3.781 4.120 -0.011 0.000 0.248 328 V C 2.451 178.535 176.094 -0.016 0.000 1.053 328 V CA 2.050 64.343 62.300 -0.012 0.000 1.027 328 V CB -0.767 31.064 31.823 0.014 0.000 0.646 328 V HN 0.553 nan 8.190 nan 0.000 0.447 329 D N -0.333 120.060 120.400 -0.013 0.000 2.106 329 D HA -0.211 4.422 4.640 -0.011 0.000 0.191 329 D C 2.198 178.477 176.300 -0.035 0.000 0.997 329 D CA 1.678 55.667 54.000 -0.018 0.000 0.834 329 D CB -0.162 40.629 40.800 -0.016 0.000 0.956 329 D HN 0.186 nan 8.370 nan 0.000 0.448 330 M N -0.346 119.225 119.600 -0.048 0.000 2.108 330 M HA -0.156 4.317 4.480 -0.011 0.000 0.261 330 M C 2.506 178.766 176.300 -0.066 0.000 1.066 330 M CA 1.145 56.407 55.300 -0.063 0.000 1.107 330 M CB -0.970 31.584 32.600 -0.076 0.000 1.356 330 M HN 0.186 nan 8.290 nan 0.000 0.406 331 M N -0.559 119.005 119.600 -0.060 0.000 2.086 331 M HA -0.200 4.273 4.480 -0.011 0.000 0.261 331 M C 1.988 178.260 176.300 -0.048 0.000 1.067 331 M CA 1.618 56.881 55.300 -0.062 0.000 1.116 331 M CB -0.509 32.059 32.600 -0.053 0.000 1.348 331 M HN 0.257 nan 8.290 nan 0.000 0.407 332 E N 0.178 120.357 120.200 -0.034 0.000 2.077 332 E HA -0.179 4.164 4.350 -0.011 0.000 0.193 332 E C 1.931 178.515 176.600 -0.028 0.000 0.989 332 E CA 1.084 57.468 56.400 -0.025 0.000 0.800 332 E CB -0.101 29.590 29.700 -0.016 0.000 0.746 332 E HN 0.427 nan 8.360 nan 0.000 0.452 333 R N -0.483 119.996 120.500 -0.035 0.000 2.357 333 R HA -0.004 4.329 4.340 -0.011 0.000 0.202 333 R C 1.104 177.379 176.300 -0.042 0.000 1.047 333 R CA 0.534 56.612 56.100 -0.037 0.000 1.034 333 R CB 0.054 30.329 30.300 -0.041 0.000 0.875 333 R HN 0.277 nan 8.270 nan 0.000 0.473 334 G N 1.073 109.843 108.800 -0.050 0.000 2.147 334 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.244 334 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.244 334 G C 0.747 175.598 174.900 -0.082 0.000 1.005 334 G CA 0.311 45.377 45.100 -0.057 0.000 0.713 334 G HN 0.173 nan 8.290 nan 0.000 0.515 335 K N -0.692 119.652 120.400 -0.093 0.000 2.323 335 K HA 0.331 4.644 4.320 -0.011 0.000 0.197 335 K C 1.030 177.536 176.600 -0.156 0.000 1.043 335 K CA 0.541 56.765 56.287 -0.105 0.000 0.997 335 K CB 0.659 33.108 32.500 -0.085 0.000 0.807 335 K HN 0.475 nan 8.250 nan 0.000 0.497 336 I N 0.581 121.043 120.570 -0.179 0.000 2.499 336 I HA 0.314 4.477 4.170 -0.011 0.000 0.288 336 I C 0.020 175.966 176.117 -0.286 0.000 1.048 336 I CA -0.743 60.424 61.300 -0.223 0.000 1.062 336 I CB 1.610 39.528 38.000 -0.137 0.000 1.238 336 I HN -0.097 nan 8.210 nan 0.000 0.426 337 G N 5.651 114.162 108.800 -0.481 0.000 2.415 337 G HA2 0.624 4.577 3.960 -0.011 0.000 0.327 337 G HA3 0.624 4.577 3.960 -0.011 0.000 0.327 337 G C 0.123 174.946 174.900 -0.127 0.000 1.182 337 G CA -0.382 44.491 45.100 -0.377 0.000 0.924 337 G HN 0.578 nan 8.290 nan 0.000 0.470 338 L N 1.365 122.553 121.223 -0.058 0.000 2.700 338 L HA 0.146 4.479 4.340 -0.011 0.000 0.234 338 L C 1.040 177.874 176.870 -0.059 0.000 1.156 338 L CA -0.109 54.715 54.840 -0.026 0.000 0.946 338 L CB 0.247 42.279 42.059 -0.046 0.000 1.216 338 L HN 0.416 nan 8.230 nan 0.000 0.493 339 D N 0.703 121.005 120.400 -0.163 0.000 2.263 339 D HA -0.155 4.478 4.640 -0.011 0.000 0.208 339 D C 0.933 176.905 176.300 -0.548 0.000 0.971 339 D CA 1.572 55.277 54.000 -0.493 0.000 0.867 339 D CB 0.007 40.242 40.800 -0.941 0.000 0.929 339 D HN 0.265 nan 8.370 nan 0.000 0.492 340 F N -0.455 119.560 119.950 0.107 0.000 2.735 340 F HA 0.236 4.757 4.527 -0.010 0.000 0.308 340 F C 0.245 176.094 175.800 0.081 0.000 1.112 340 F CA -1.341 56.700 58.000 0.068 0.000 1.235 340 F CB -0.165 38.869 39.000 0.057 0.000 1.027 340 F HN -0.141 nan 8.300 nan 0.000 0.528 341 C N 3.027 122.427 119.300 0.167 0.000 2.442 341 C HA 0.299 4.752 4.460 -0.011 0.000 0.362 341 C C 1.440 176.476 174.990 0.076 0.000 1.242 341 C CA -0.186 58.916 59.018 0.139 0.000 1.741 341 C CB -0.449 27.340 27.740 0.083 0.000 2.378 341 C HN 0.355 nan 8.230 nan 0.000 0.549 342 K N 3.952 124.396 120.400 0.073 0.000 2.360 342 K HA 0.168 4.481 4.320 -0.011 0.000 0.196 342 K C -0.779 175.595 176.600 -0.375 0.000 1.049 342 K CA 0.572 56.765 56.287 -0.156 0.000 1.049 342 K CB 0.278 32.639 32.500 -0.231 0.000 0.881 342 K HN 0.805 nan 8.250 nan 0.000 0.542 343 Y N 0.458 120.802 120.300 0.074 0.000 2.346 343 Y HA 0.421 4.964 4.550 -0.011 0.000 0.332 343 Y C -0.601 175.296 175.900 -0.004 0.000 0.985 343 Y CA -1.282 56.837 58.100 0.031 0.000 1.112 343 Y CB 1.715 40.187 38.460 0.021 0.000 1.170 343 Y HN -0.232 nan 8.280 nan 0.000 0.447 344 L N 4.682 125.954 121.223 0.082 0.000 2.349 344 L HA 0.835 5.168 4.340 -0.011 0.000 0.278 344 L C -1.537 175.320 176.870 -0.022 0.000 0.996 344 L CA -0.704 54.146 54.840 0.018 0.000 0.825 344 L CB 1.482 43.525 42.059 -0.027 0.000 1.243 344 L HN 0.437 nan 8.230 nan 0.000 0.412 345 V N 6.115 125.984 119.914 -0.076 0.000 2.448 345 V HA 0.477 4.590 4.120 -0.011 0.000 0.295 345 V C -0.524 175.501 176.094 -0.115 0.000 1.025 345 V CA -0.555 61.639 62.300 -0.177 0.000 0.859 345 V CB 1.664 33.150 31.823 -0.562 0.000 0.988 345 V HN 0.532 nan 8.190 nan 0.000 0.431 346 L N 4.369 125.575 121.223 -0.028 0.000 2.265 346 L HA 0.538 4.871 4.340 -0.011 0.000 0.289 346 L C -0.177 176.724 176.870 0.053 0.000 1.033 346 L CA 0.203 55.060 54.840 0.027 0.000 0.814 346 L CB 1.131 43.249 42.059 0.099 0.000 1.203 346 L HN 0.578 nan 8.230 nan 0.000 0.423 347 D N 2.979 123.395 120.400 0.026 0.000 2.163 347 D HA 0.241 4.874 4.640 -0.011 0.000 0.248 347 D C -0.128 176.244 176.300 0.121 0.000 1.035 347 D CA -0.162 53.893 54.000 0.093 0.000 0.872 347 D CB 1.100 41.941 40.800 0.068 0.000 1.183 347 D HN 0.524 nan 8.370 nan 0.000 0.445 348 E N 1.490 121.787 120.200 0.161 0.000 2.228 348 E HA -0.282 4.061 4.350 -0.011 0.000 0.213 348 E C 0.544 177.218 176.600 0.124 0.000 1.282 348 E CA 0.486 56.969 56.400 0.138 0.000 0.707 348 E CB -1.568 28.202 29.700 0.117 0.000 1.150 348 E HN 0.493 nan 8.360 nan 0.000 0.362 349 A N 1.584 124.479 122.820 0.125 0.000 1.940 349 A HA -0.272 4.041 4.320 -0.011 0.000 0.219 349 A C 1.976 179.614 177.584 0.089 0.000 1.176 349 A CA 2.005 54.103 52.037 0.101 0.000 0.631 349 A CB -0.223 18.828 19.000 0.085 0.000 0.814 349 A HN 0.561 nan 8.150 nan 0.000 0.446 350 D N -0.078 120.376 120.400 0.090 0.000 2.097 350 D HA -0.246 4.387 4.640 -0.011 0.000 0.195 350 D C 1.966 178.310 176.300 0.073 0.000 0.989 350 D CA 1.667 55.709 54.000 0.070 0.000 0.827 350 D CB -0.679 40.166 40.800 0.076 0.000 0.966 350 D HN 0.538 nan 8.370 nan 0.000 0.456 351 R N -0.284 120.271 120.500 0.092 0.000 2.092 351 R HA 0.029 4.362 4.340 -0.011 0.000 0.231 351 R C 2.540 178.926 176.300 0.143 0.000 1.119 351 R CA 1.016 57.176 56.100 0.099 0.000 0.970 351 R CB -0.161 30.201 30.300 0.103 0.000 0.864 351 R HN 0.155 nan 8.270 nan 0.000 0.440 352 M N 0.321 120.032 119.600 0.184 0.000 2.117 352 M HA -0.193 4.280 4.480 -0.011 0.000 0.262 352 M C 2.141 178.586 176.300 0.241 0.000 1.065 352 M CA 1.611 57.100 55.300 0.316 0.000 1.114 352 M CB -0.250 32.493 32.600 0.239 0.000 1.361 352 M HN 0.239 nan 8.290 nan 0.000 0.408 353 L N -0.285 121.013 121.223 0.124 0.000 2.056 353 L HA -0.228 4.105 4.340 -0.011 0.000 0.207 353 L C 1.979 178.861 176.870 0.020 0.000 1.078 353 L CA 1.097 55.974 54.840 0.060 0.000 0.749 353 L CB -1.047 41.022 42.059 0.016 0.000 0.901 353 L HN 0.279 nan 8.230 nan 0.000 0.433 354 D N 0.256 120.669 120.400 0.022 0.000 2.158 354 D HA -0.222 4.411 4.640 -0.011 0.000 0.197 354 D C 2.148 178.421 176.300 -0.045 0.000 0.995 354 D CA 1.531 55.528 54.000 -0.005 0.000 0.846 354 D CB -0.143 40.664 40.800 0.013 0.000 0.941 354 D HN 0.348 nan 8.370 nan 0.000 0.456 355 M N -1.039 118.523 119.600 -0.064 0.000 2.618 355 M HA 0.129 4.603 4.480 -0.011 0.000 0.240 355 M C 1.079 177.145 176.300 -0.391 0.000 1.123 355 M CA 0.661 55.829 55.300 -0.221 0.000 1.060 355 M CB 0.503 32.958 32.600 -0.242 0.000 1.535 355 M HN 0.096 nan 8.290 nan 0.000 0.507 356 G N 0.031 108.693 108.800 -0.230 0.000 2.137 356 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.237 356 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.237 356 G C 0.227 175.028 174.900 -0.166 0.000 1.002 356 G CA -0.356 44.629 45.100 -0.191 0.000 0.702 356 G HN 0.418 nan 8.290 nan 0.000 0.515 357 F N 0.527 120.488 119.950 0.018 0.000 2.789 357 F HA 0.233 4.754 4.527 -0.011 0.000 0.300 357 F C 2.124 177.943 175.800 0.032 0.000 1.132 357 F CA 0.718 58.734 58.000 0.027 0.000 1.404 357 F CB 0.110 39.131 39.000 0.036 0.000 1.114 357 F HN 0.463 nan 8.300 nan 0.000 0.584 358 E N 0.999 121.305 120.200 0.177 0.000 2.070 358 E HA -0.220 4.123 4.350 -0.011 0.000 0.197 358 E C -0.646 176.025 176.600 0.118 0.000 1.004 358 E CA 1.502 57.972 56.400 0.118 0.000 0.805 358 E CB -0.791 28.934 29.700 0.043 0.000 0.744 358 E HN 0.197 nan 8.360 nan 0.000 0.451 359 P HA -0.143 nan 4.420 nan 0.000 0.216 359 P C 0.957 178.322 177.300 0.109 0.000 1.150 359 P CA 1.368 64.520 63.100 0.088 0.000 0.837 359 P CB 0.044 31.781 31.700 0.062 0.000 0.786 360 Q N -0.838 119.051 119.800 0.148 0.000 2.079 360 Q HA -0.077 4.256 4.340 -0.011 0.000 0.200 360 Q C 2.154 178.221 176.000 0.112 0.000 0.974 360 Q CA 1.298 57.184 55.803 0.138 0.000 0.840 360 Q CB -1.000 27.861 28.738 0.205 0.000 0.898 360 Q HN 0.271 nan 8.270 nan 0.000 0.430 361 I N -0.033 120.625 120.570 0.147 0.000 2.252 361 I HA -0.268 3.895 4.170 -0.011 0.000 0.245 361 I C 2.163 178.397 176.117 0.195 0.000 1.102 361 I CA 1.086 62.482 61.300 0.161 0.000 1.385 361 I CB -0.180 37.949 38.000 0.215 0.000 1.064 361 I HN 0.151 nan 8.210 nan 0.000 0.414 362 R N 0.351 120.980 120.500 0.214 0.000 2.096 362 R HA -0.192 4.141 4.340 -0.011 0.000 0.235 362 R C 2.394 178.754 176.300 0.100 0.000 1.127 362 R CA 1.276 57.502 56.100 0.210 0.000 0.968 362 R CB -0.399 30.008 30.300 0.178 0.000 0.861 362 R HN 0.225 nan 8.270 nan 0.000 0.440 363 R N 1.529 122.073 120.500 0.073 0.000 2.081 363 R HA -0.078 4.255 4.340 -0.011 0.000 0.235 363 R C 1.913 178.218 176.300 0.009 0.000 1.131 363 R CA 1.433 57.555 56.100 0.037 0.000 0.960 363 R CB -0.526 29.797 30.300 0.038 0.000 0.856 363 R HN 0.168 nan 8.270 nan 0.000 0.436 364 I N -0.391 120.184 120.570 0.008 0.000 2.142 364 I HA -0.245 3.918 4.170 -0.011 0.000 0.240 364 I C 2.025 178.101 176.117 -0.067 0.000 1.078 364 I CA 1.296 62.580 61.300 -0.026 0.000 1.343 364 I CB -0.165 37.821 38.000 -0.024 0.000 1.046 364 I HN 0.015 nan 8.210 nan 0.000 0.405 365 V N -0.054 119.799 119.914 -0.102 0.000 2.426 365 V HA -0.117 3.996 4.120 -0.011 0.000 0.242 365 V C 2.019 177.997 176.094 -0.193 0.000 1.036 365 V CA 1.593 63.749 62.300 -0.241 0.000 1.044 365 V CB -0.428 31.039 31.823 -0.593 0.000 0.688 365 V HN 0.380 nan 8.190 nan 0.000 0.462 366 E N -0.543 119.597 120.200 -0.099 0.000 2.389 366 E HA 0.012 4.355 4.350 -0.011 0.000 0.199 366 E C 1.651 178.240 176.600 -0.020 0.000 0.978 366 E CA 0.176 56.549 56.400 -0.045 0.000 0.912 366 E CB 0.282 30.006 29.700 0.040 0.000 0.907 366 E HN 0.603 nan 8.360 nan 0.000 0.494 367 Q N 0.086 119.878 119.800 -0.014 0.000 2.247 367 Q HA 0.129 4.462 4.340 -0.011 0.000 0.211 367 Q C 0.231 176.221 176.000 -0.016 0.000 0.861 367 Q CA 0.034 55.834 55.803 -0.005 0.000 0.949 367 Q CB 1.026 29.770 28.738 0.009 0.000 1.115 367 Q HN 0.094 nan 8.270 nan 0.000 0.507 368 D N -0.929 119.452 120.400 -0.031 0.000 2.697 368 D HA 0.122 4.755 4.640 -0.011 0.000 0.214 368 D C 0.104 176.376 176.300 -0.047 0.000 1.252 368 D CA -0.164 53.814 54.000 -0.036 0.000 1.090 368 D CB 1.668 42.443 40.800 -0.040 0.000 1.203 368 D HN -0.214 nan 8.370 nan 0.000 0.626 369 T N 0.212 114.732 114.554 -0.057 0.000 3.122 369 T HA 0.222 4.565 4.350 -0.011 0.000 0.250 369 T C 0.844 175.493 174.700 -0.085 0.000 1.067 369 T CA -0.261 61.796 62.100 -0.071 0.000 0.966 369 T CB -0.346 68.474 68.868 -0.079 0.000 1.002 369 T HN 0.166 nan 8.240 nan 0.000 0.542 370 M N 3.164 122.717 119.600 -0.078 0.000 2.252 370 M HA 0.227 4.700 4.480 -0.011 0.000 0.348 370 M C -2.210 174.046 176.300 -0.075 0.000 1.334 370 M CA -1.512 53.741 55.300 -0.079 0.000 1.071 370 M CB 0.680 33.224 32.600 -0.094 0.000 1.763 370 M HN -0.063 nan 8.290 nan 0.000 0.452 371 P HA 0.098 nan 4.420 nan 0.000 0.266 371 P C -2.571 174.696 177.300 -0.056 0.000 1.193 371 P CA -0.600 62.472 63.100 -0.047 0.000 0.770 371 P CB -0.212 31.471 31.700 -0.028 0.000 0.836 372 P HA 0.125 nan 4.420 nan 0.000 0.277 372 P C -0.624 176.658 177.300 -0.030 0.000 1.271 372 P CA -0.608 62.466 63.100 -0.044 0.000 0.795 372 P CB 0.526 32.212 31.700 -0.023 0.000 1.101 373 K N -0.699 119.690 120.400 -0.018 0.000 2.414 373 K HA 0.280 4.593 4.320 -0.011 0.000 0.272 373 K C 1.053 177.666 176.600 0.022 0.000 0.993 373 K CA 0.281 56.577 56.287 0.014 0.000 0.964 373 K CB -0.915 31.616 32.500 0.052 0.000 0.925 373 K HN 0.735 nan 8.250 nan 0.000 0.487 374 G N 0.736 109.553 108.800 0.028 0.000 2.304 374 G HA2 -0.321 3.632 3.960 -0.011 0.000 0.252 374 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.252 374 G C 0.718 175.614 174.900 -0.008 0.000 1.014 374 G CA 0.377 45.485 45.100 0.013 0.000 0.619 374 G HN 0.443 nan 8.290 nan 0.000 0.525 375 V N 2.437 122.344 119.914 -0.012 0.000 2.490 375 V HA 0.201 4.315 4.120 -0.011 0.000 0.238 375 V C 1.805 177.873 176.094 -0.043 0.000 1.056 375 V CA 1.697 63.983 62.300 -0.023 0.000 1.075 375 V CB -0.345 31.468 31.823 -0.017 0.000 0.746 375 V HN 0.811 nan 8.190 nan 0.000 0.479 376 R N 0.869 121.345 120.500 -0.040 0.000 2.707 376 R HA 0.221 4.554 4.340 -0.011 0.000 0.270 376 R C -0.031 176.273 176.300 0.006 0.000 1.083 376 R CA -0.260 55.806 56.100 -0.057 0.000 1.182 376 R CB 0.241 30.512 30.300 -0.048 0.000 1.084 376 R HN 0.565 nan 8.270 nan 0.000 0.528 377 H N 0.174 119.155 119.070 -0.148 0.000 2.476 377 H HA 0.289 4.838 4.556 -0.012 0.000 0.328 377 H C -1.131 174.209 175.328 0.021 0.000 1.073 377 H CA -0.920 55.095 56.048 -0.055 0.000 1.229 377 H CB 1.625 31.331 29.762 -0.093 0.000 1.432 377 H HN 0.679 nan 8.280 nan 0.000 0.477 378 T N 6.058 120.737 114.554 0.207 0.000 2.861 378 T HA 0.380 4.723 4.350 -0.011 0.000 0.287 378 T C -0.520 174.216 174.700 0.061 0.000 1.003 378 T CA -0.741 61.406 62.100 0.078 0.000 0.977 378 T CB 1.433 70.346 68.868 0.075 0.000 0.996 378 T HN 0.520 nan 8.240 nan 0.000 0.448 379 M N 3.107 122.709 119.600 0.003 0.000 2.327 379 M HA 0.574 5.047 4.480 -0.011 0.000 0.298 379 M C -0.973 175.314 176.300 -0.022 0.000 1.065 379 M CA -0.417 54.873 55.300 -0.017 0.000 0.916 379 M CB 2.412 35.056 32.600 0.074 0.000 1.630 379 M HN 0.365 nan 8.290 nan 0.000 0.442 380 M N 2.782 122.300 119.600 -0.136 0.000 2.321 380 M HA 0.604 5.077 4.480 -0.011 0.000 0.315 380 M C -1.620 174.527 176.300 -0.256 0.000 1.052 380 M CA -0.206 55.052 55.300 -0.069 0.000 0.936 380 M CB 1.850 34.428 32.600 -0.037 0.000 1.639 380 M HN 0.531 nan 8.290 nan 0.000 0.433 381 F N 1.295 121.249 119.950 0.007 0.000 2.493 381 F HA 0.629 5.149 4.527 -0.012 0.000 0.329 381 F C 0.003 175.842 175.800 0.065 0.000 1.126 381 F CA -0.585 57.443 58.000 0.047 0.000 0.937 381 F CB 1.984 41.036 39.000 0.088 0.000 1.146 381 F HN 0.524 nan 8.300 nan 0.000 0.442 382 S N 0.936 116.751 115.700 0.192 0.000 2.546 382 S HA 0.710 5.173 4.470 -0.011 0.000 0.274 382 S C 0.233 174.926 174.600 0.155 0.000 1.121 382 S CA -0.502 57.805 58.200 0.177 0.000 0.887 382 S CB 1.728 65.024 63.200 0.160 0.000 1.094 382 S HN 0.726 nan 8.310 nan 0.000 0.474 383 A N 1.461 124.362 122.820 0.135 0.000 2.015 383 A HA 0.251 4.564 4.320 -0.011 0.000 0.219 383 A C 1.342 178.993 177.584 0.112 0.000 1.163 383 A CA 1.543 53.645 52.037 0.108 0.000 0.646 383 A CB -0.980 18.073 19.000 0.089 0.000 0.806 383 A HN 1.288 nan 8.150 nan 0.000 0.448 384 T N -5.538 109.097 114.554 0.134 0.000 2.932 384 T HA 0.600 4.943 4.350 -0.011 0.000 0.289 384 T C -0.816 174.038 174.700 0.257 0.000 1.039 384 T CA -0.648 61.547 62.100 0.158 0.000 1.024 384 T CB 1.510 70.441 68.868 0.104 0.000 1.090 384 T HN 0.255 nan 8.240 nan 0.000 0.496 385 F N 3.457 123.449 119.950 0.070 0.000 2.531 385 F HA 0.435 4.955 4.527 -0.011 0.000 0.333 385 F C -2.238 173.588 175.800 0.043 0.000 1.292 385 F CA -2.237 55.812 58.000 0.082 0.000 1.184 385 F CB 0.450 39.552 39.000 0.171 0.000 1.426 385 F HN 0.504 nan 8.300 nan 0.000 0.559 386 P HA 0.177 nan 4.420 nan 0.000 0.275 386 P C 0.444 177.502 177.300 -0.402 0.000 1.266 386 P CA -0.262 62.713 63.100 -0.208 0.000 0.793 386 P CB 1.317 32.949 31.700 -0.114 0.000 1.074 387 K N 0.495 120.724 120.400 -0.285 0.000 2.097 387 K HA -0.198 4.115 4.320 -0.011 0.000 0.206 387 K C 2.014 178.455 176.600 -0.266 0.000 1.049 387 K CA 2.092 58.206 56.287 -0.287 0.000 0.933 387 K CB -0.349 32.050 32.500 -0.169 0.000 0.717 387 K HN 0.611 nan 8.250 nan 0.000 0.442 388 E N 0.036 120.116 120.200 -0.201 0.000 2.153 388 E HA -0.192 4.151 4.350 -0.011 0.000 0.194 388 E C 1.675 178.159 176.600 -0.192 0.000 0.988 388 E CA 1.044 57.346 56.400 -0.164 0.000 0.811 388 E CB -0.192 29.440 29.700 -0.114 0.000 0.746 388 E HN 0.204 nan 8.360 nan 0.000 0.466 389 I N 1.519 121.947 120.570 -0.236 0.000 2.333 389 I HA -0.192 3.971 4.170 -0.011 0.000 0.246 389 I C 2.722 178.704 176.117 -0.225 0.000 1.106 389 I CA 1.273 62.456 61.300 -0.195 0.000 1.411 389 I CB -1.131 36.814 38.000 -0.092 0.000 1.082 389 I HN 0.326 nan 8.210 nan 0.000 0.420 390 Q N 0.756 120.262 119.800 -0.490 0.000 2.096 390 Q HA -0.223 4.110 4.340 -0.011 0.000 0.204 390 Q C 2.331 178.253 176.000 -0.131 0.000 0.982 390 Q CA 1.779 57.401 55.803 -0.302 0.000 0.850 390 Q CB 0.012 28.465 28.738 -0.474 0.000 0.901 390 Q HN 0.399 nan 8.270 nan 0.000 0.422 391 M N -0.155 119.344 119.600 -0.168 0.000 2.175 391 M HA -0.159 4.314 4.480 -0.011 0.000 0.264 391 M C 2.135 178.336 176.300 -0.164 0.000 1.063 391 M CA 0.833 56.058 55.300 -0.125 0.000 1.119 391 M CB -0.167 32.360 32.600 -0.122 0.000 1.377 391 M HN 0.277 nan 8.290 nan 0.000 0.415 392 L N 0.639 121.721 121.223 -0.235 0.000 2.046 392 L HA -0.097 4.236 4.340 -0.011 0.000 0.208 392 L C 2.595 179.260 176.870 -0.342 0.000 1.077 392 L CA 2.056 56.652 54.840 -0.406 0.000 0.747 392 L CB -0.857 40.950 42.059 -0.420 0.000 0.896 392 L HN 0.219 nan 8.230 nan 0.000 0.432 393 A N -0.663 122.036 122.820 -0.201 0.000 1.883 393 A HA -0.269 4.044 4.320 -0.011 0.000 0.217 393 A C 2.360 179.863 177.584 -0.135 0.000 1.186 393 A CA 1.967 53.871 52.037 -0.222 0.000 0.624 393 A CB -0.542 18.279 19.000 -0.299 0.000 0.822 393 A HN 0.405 nan 8.150 nan 0.000 0.444 394 R N 0.172 120.665 120.500 -0.013 0.000 2.081 394 R HA -0.090 4.243 4.340 -0.011 0.000 0.235 394 R C 1.692 178.051 176.300 0.099 0.000 1.131 394 R CA 1.686 57.852 56.100 0.109 0.000 0.960 394 R CB -0.543 29.811 30.300 0.089 0.000 0.856 394 R HN 0.556 nan 8.270 nan 0.000 0.436 395 D N -0.956 119.470 120.400 0.043 0.000 2.097 395 D HA -0.111 4.522 4.640 -0.011 0.000 0.197 395 D C 1.323 177.825 176.300 0.338 0.000 0.984 395 D CA 1.155 55.235 54.000 0.133 0.000 0.826 395 D CB -0.067 40.755 40.800 0.035 0.000 0.973 395 D HN 0.119 nan 8.370 nan 0.000 0.460 396 F N 0.083 120.032 119.950 -0.001 0.000 2.619 396 F HA 0.275 4.795 4.527 -0.011 0.000 0.293 396 F C 0.943 176.748 175.800 0.008 0.000 1.119 396 F CA -0.036 57.962 58.000 -0.002 0.000 1.445 396 F CB -0.093 38.895 39.000 -0.019 0.000 1.119 396 F HN -0.183 nan 8.300 nan 0.000 0.573 397 L N 0.116 121.458 121.223 0.197 0.000 2.334 397 L HA 0.374 4.707 4.340 -0.011 0.000 0.276 397 L C -0.883 176.133 176.870 0.242 0.000 1.014 397 L CA -0.865 54.069 54.840 0.157 0.000 0.815 397 L CB 1.867 43.903 42.059 -0.039 0.000 1.268 397 L HN -0.215 nan 8.230 nan 0.000 0.428 398 D N 1.780 122.313 120.400 0.221 0.000 2.344 398 D HA 0.196 4.829 4.640 -0.011 0.000 0.239 398 D C -0.277 176.135 176.300 0.187 0.000 1.064 398 D CA -0.129 53.979 54.000 0.180 0.000 0.829 398 D CB 0.862 41.727 40.800 0.108 0.000 1.129 398 D HN 0.566 nan 8.370 nan 0.000 0.506 399 E N 1.950 122.231 120.200 0.135 0.000 2.269 399 E HA -0.292 4.051 4.350 -0.011 0.000 0.223 399 E C -0.645 175.984 176.600 0.049 0.000 1.244 399 E CA 0.280 56.704 56.400 0.039 0.000 0.713 399 E CB -1.685 28.031 29.700 0.027 0.000 1.178 399 E HN 0.567 nan 8.360 nan 0.000 0.370 400 Y N -1.340 118.999 120.300 0.066 0.000 2.295 400 Y HA 0.523 5.066 4.550 -0.012 0.000 0.331 400 Y C 0.603 176.550 175.900 0.078 0.000 1.311 400 Y CA -1.322 56.824 58.100 0.078 0.000 1.430 400 Y CB 0.674 39.188 38.460 0.090 0.000 1.339 400 Y HN -0.094 nan 8.280 nan 0.000 0.552 401 I N 2.518 123.234 120.570 0.243 0.000 2.412 401 I HA 0.202 4.365 4.170 -0.011 0.000 0.296 401 I C -0.843 175.456 176.117 0.304 0.000 0.987 401 I CA -1.133 60.261 61.300 0.157 0.000 1.180 401 I CB 1.039 39.108 38.000 0.115 0.000 1.340 401 I HN 0.667 nan 8.210 nan 0.000 0.455 402 F N 7.364 127.354 119.950 0.067 0.000 2.405 402 F HA 0.497 5.017 4.527 -0.011 0.000 0.355 402 F C -0.706 175.057 175.800 -0.062 0.000 1.121 402 F CA -0.671 57.341 58.000 0.020 0.000 1.112 402 F CB 0.812 39.798 39.000 -0.024 0.000 1.126 402 F HN 0.324 nan 8.300 nan 0.000 0.481 403 L N 6.765 127.577 121.223 -0.686 0.000 2.325 403 L HA 0.816 5.149 4.340 -0.011 0.000 0.281 403 L C -1.281 175.078 176.870 -0.851 0.000 1.004 403 L CA -0.518 53.971 54.840 -0.584 0.000 0.823 403 L CB 1.177 43.055 42.059 -0.302 0.000 1.236 403 L HN 0.773 nan 8.230 nan 0.000 0.415 404 A N 5.343 127.740 122.820 -0.705 0.000 2.318 404 A HA 0.626 4.939 4.320 -0.011 0.000 0.317 404 A C -0.687 176.719 177.584 -0.297 0.000 1.159 404 A CA -0.544 51.175 52.037 -0.530 0.000 0.799 404 A CB 1.531 20.276 19.000 -0.426 0.000 1.194 404 A HN 0.679 nan 8.150 nan 0.000 0.479 405 V N 1.763 121.554 119.914 -0.206 0.000 2.439 405 V HA 0.825 4.938 4.120 -0.011 0.000 0.282 405 V C 0.652 176.691 176.094 -0.091 0.000 1.039 405 V CA 0.154 62.370 62.300 -0.139 0.000 0.913 405 V CB 0.671 32.441 31.823 -0.089 0.000 0.983 405 V HN 1.114 nan 8.190 nan 0.000 0.460 412 S N 1.944 117.640 115.700 -0.007 0.000 2.696 412 S HA 0.366 4.829 4.470 -0.011 0.000 0.172 412 S C 0.948 175.554 174.600 0.010 0.000 0.767 412 S CA 0.285 58.485 58.200 -0.001 0.000 0.856 412 S CB -0.002 63.199 63.200 0.001 0.000 0.782 412 S HN 0.518 nan 8.310 nan 0.000 0.582 413 E N 1.264 121.472 120.200 0.013 0.000 2.499 413 E HA 0.406 4.750 4.350 -0.011 0.000 0.207 413 E C -0.127 176.483 176.600 0.017 0.000 1.034 413 E CA -0.164 56.248 56.400 0.019 0.000 1.098 413 E CB -0.285 29.427 29.700 0.020 0.000 1.148 413 E HN 0.255 nan 8.360 nan 0.000 0.447 414 N N -0.109 118.600 118.700 0.014 0.000 2.383 414 N HA 0.129 4.862 4.740 -0.011 0.000 0.192 414 N C -0.595 174.925 175.510 0.017 0.000 1.141 414 N CA 0.288 53.346 53.050 0.014 0.000 0.851 414 N CB 0.275 38.768 38.487 0.011 0.000 0.976 414 N HN 0.250 nan 8.380 nan 0.000 0.465 415 I N 0.307 120.890 120.570 0.022 0.000 2.389 415 I HA 0.185 4.348 4.170 -0.011 0.000 0.288 415 I C -0.124 176.015 176.117 0.036 0.000 0.999 415 I CA -0.615 60.702 61.300 0.029 0.000 1.129 415 I CB 1.812 39.829 38.000 0.029 0.000 1.288 415 I HN -0.238 nan 8.210 nan 0.000 0.444 416 T N 5.969 120.544 114.554 0.034 0.000 2.794 416 T HA 0.243 4.586 4.350 -0.011 0.000 0.296 416 T C -0.180 174.559 174.700 0.066 0.000 0.949 416 T CA -0.368 61.756 62.100 0.041 0.000 1.101 416 T CB 0.456 69.339 68.868 0.025 0.000 0.905 416 T HN 0.490 nan 8.240 nan 0.000 0.516 417 Q N 2.551 122.401 119.800 0.084 0.000 2.348 417 Q HA 0.378 4.711 4.340 -0.011 0.000 0.265 417 Q C -0.638 175.433 176.000 0.118 0.000 0.998 417 Q CA -0.589 55.289 55.803 0.126 0.000 0.831 417 Q CB 1.892 30.729 28.738 0.165 0.000 1.251 417 Q HN 0.429 nan 8.270 nan 0.000 0.456 418 K N 1.818 122.305 120.400 0.145 0.000 2.265 418 K HA 0.482 4.795 4.320 -0.011 0.000 0.267 418 K C -1.090 175.615 176.600 0.174 0.000 0.994 418 K CA -0.447 55.928 56.287 0.147 0.000 0.860 418 K CB 1.698 34.301 32.500 0.172 0.000 1.099 418 K HN 0.272 nan 8.250 nan 0.000 0.448 419 V N 4.433 124.431 119.914 0.139 0.000 2.417 419 V HA 0.401 4.514 4.120 -0.011 0.000 0.291 419 V C -0.408 175.841 176.094 0.258 0.000 1.024 419 V CA -0.869 61.538 62.300 0.178 0.000 0.861 419 V CB 1.407 33.269 31.823 0.065 0.000 0.985 419 V HN 0.552 nan 8.190 nan 0.000 0.436 420 V N 0.976 121.078 119.914 0.312 0.000 2.823 420 V HA 0.612 4.725 4.120 -0.011 0.000 0.312 420 V C -0.645 175.616 176.094 0.278 0.000 1.072 420 V CA -0.966 61.523 62.300 0.316 0.000 0.937 420 V CB 2.186 34.036 31.823 0.046 0.000 1.013 420 V HN 0.931 nan 8.190 nan 0.000 0.430 421 W N 4.255 125.603 121.300 0.080 0.000 2.419 421 W HA 0.632 5.285 4.660 -0.012 0.000 0.312 421 W C -1.440 174.934 176.519 -0.242 0.000 1.323 421 W CA -0.126 57.046 57.345 -0.289 0.000 1.293 421 W CB 1.355 30.343 29.460 -0.787 0.000 1.324 421 W HN 0.582 nan 8.180 nan 0.000 0.512 422 V N 6.866 126.392 119.914 -0.647 0.000 2.488 422 V HA 0.100 4.213 4.120 -0.011 0.000 0.293 422 V C 0.216 176.003 176.094 -0.512 0.000 1.027 422 V CA -1.027 60.957 62.300 -0.526 0.000 0.862 422 V CB 1.401 32.692 31.823 -0.888 0.000 1.008 422 V HN 0.397 nan 8.190 nan 0.000 0.428 423 E N 2.817 122.864 120.200 -0.255 0.000 2.422 423 E HA 0.108 4.451 4.350 -0.011 0.000 0.260 423 E C 1.011 177.486 176.600 -0.208 0.000 1.108 423 E CA -0.134 56.160 56.400 -0.176 0.000 0.943 423 E CB 1.033 30.721 29.700 -0.020 0.000 0.961 423 E HN 0.574 nan 8.360 nan 0.000 0.443 424 E N 0.710 120.811 120.200 -0.166 0.000 2.118 424 E HA -0.148 4.195 4.350 -0.011 0.000 0.195 424 E C 1.755 178.285 176.600 -0.116 0.000 0.992 424 E CA 1.496 57.806 56.400 -0.151 0.000 0.804 424 E CB -0.137 29.507 29.700 -0.094 0.000 0.741 424 E HN 0.502 nan 8.360 nan 0.000 0.458 425 S N 0.539 116.191 115.700 -0.079 0.000 2.515 425 S HA -0.064 4.400 4.470 -0.011 0.000 0.231 425 S C 1.147 175.711 174.600 -0.059 0.000 0.987 425 S CA 0.694 58.861 58.200 -0.055 0.000 0.936 425 S CB 0.131 63.313 63.200 -0.031 0.000 0.766 425 S HN 0.017 nan 8.310 nan 0.000 0.528 426 D N 1.289 121.638 120.400 -0.086 0.000 2.367 426 D HA 0.197 4.830 4.640 -0.011 0.000 0.207 426 D C 1.576 177.805 176.300 -0.119 0.000 1.034 426 D CA 0.283 54.240 54.000 -0.071 0.000 0.861 426 D CB 0.043 40.815 40.800 -0.048 0.000 0.943 426 D HN 0.442 nan 8.370 nan 0.000 0.515 427 K N 0.655 120.914 120.400 -0.235 0.000 2.057 427 K HA -0.049 4.265 4.320 -0.011 0.000 0.207 427 K C 2.074 178.676 176.600 0.004 0.000 1.049 427 K CA 0.830 56.875 56.287 -0.403 0.000 0.931 427 K CB 0.156 32.176 32.500 -0.800 0.000 0.714 427 K HN 0.035 nan 8.250 nan 0.000 0.440 428 R N 0.341 120.908 120.500 0.113 0.000 2.073 428 R HA -0.072 4.261 4.340 -0.011 0.000 0.234 428 R C 2.525 178.993 176.300 0.279 0.000 1.134 428 R CA 1.577 57.799 56.100 0.203 0.000 0.952 428 R CB -0.287 29.794 30.300 -0.365 0.000 0.850 428 R HN 0.059 nan 8.270 nan 0.000 0.433 429 S N 0.442 116.243 115.700 0.170 0.000 2.382 429 S HA -0.128 4.335 4.470 -0.011 0.000 0.228 429 S C 1.557 176.239 174.600 0.136 0.000 1.027 429 S CA 1.081 59.378 58.200 0.161 0.000 0.991 429 S CB -0.259 62.986 63.200 0.076 0.000 0.823 429 S HN 0.249 nan 8.310 nan 0.000 0.469 430 F N 1.467 121.401 119.950 -0.026 0.000 2.134 430 F HA -0.112 4.409 4.527 -0.011 0.000 0.299 430 F C 2.037 177.945 175.800 0.180 0.000 1.097 430 F CA 0.844 58.804 58.000 -0.067 0.000 1.264 430 F CB -0.177 38.517 39.000 -0.510 0.000 1.001 430 F HN 0.151 nan 8.300 nan 0.000 0.479 431 L N 0.391 121.965 121.223 0.585 0.000 2.042 431 L HA -0.227 4.107 4.340 -0.011 0.000 0.210 431 L C 1.987 179.029 176.870 0.286 0.000 1.076 431 L CA 1.752 56.918 54.840 0.542 0.000 0.749 431 L CB -0.816 41.587 42.059 0.572 0.000 0.893 431 L HN 0.174 nan 8.230 nan 0.000 0.432 432 L N -0.769 120.593 121.223 0.232 0.000 2.046 432 L HA -0.226 4.107 4.340 -0.011 0.000 0.208 432 L C 2.279 179.230 176.870 0.135 0.000 1.077 432 L CA 1.765 56.672 54.840 0.111 0.000 0.747 432 L CB -0.794 41.373 42.059 0.180 0.000 0.896 432 L HN 0.379 nan 8.230 nan 0.000 0.432 433 D N 0.216 120.694 120.400 0.131 0.000 2.117 433 D HA -0.172 4.461 4.640 -0.011 0.000 0.198 433 D C 2.371 178.760 176.300 0.149 0.000 0.982 433 D CA 0.947 55.000 54.000 0.088 0.000 0.828 433 D CB 0.073 40.844 40.800 -0.048 0.000 0.967 433 D HN 0.163 nan 8.370 nan 0.000 0.464 434 L N -0.023 121.344 121.223 0.240 0.000 2.012 434 L HA -0.176 4.157 4.340 -0.011 0.000 0.210 434 L C 2.501 179.509 176.870 0.229 0.000 1.073 434 L CA 0.845 55.862 54.840 0.295 0.000 0.748 434 L CB -0.481 41.812 42.059 0.391 0.000 0.891 434 L HN 0.226 nan 8.230 nan 0.000 0.431 435 L N -0.741 120.579 121.223 0.161 0.000 2.141 435 L HA -0.163 4.170 4.340 -0.011 0.000 0.209 435 L C 2.001 178.999 176.870 0.213 0.000 1.094 435 L CA 1.272 56.193 54.840 0.135 0.000 0.763 435 L CB -0.666 41.357 42.059 -0.060 0.000 0.908 435 L HN 0.356 nan 8.230 nan 0.000 0.437 436 N N 0.203 119.028 118.700 0.209 0.000 2.309 436 N HA -0.094 4.639 4.740 -0.011 0.000 0.182 436 N C 1.734 177.327 175.510 0.138 0.000 1.018 436 N CA 0.823 53.988 53.050 0.191 0.000 0.876 436 N CB -0.075 38.509 38.487 0.162 0.000 0.972 436 N HN 0.294 nan 8.380 nan 0.000 0.434 437 A N 0.450 123.352 122.820 0.136 0.000 2.238 437 A HA 0.057 4.370 4.320 -0.011 0.000 0.208 437 A C 0.679 178.330 177.584 0.111 0.000 1.177 437 A CA 0.351 52.455 52.037 0.112 0.000 0.804 437 A CB -0.099 18.970 19.000 0.116 0.000 0.823 437 A HN 0.067 nan 8.150 nan 0.000 0.482 438 T N 0.604 115.239 114.554 0.135 0.000 2.832 438 T HA 0.491 4.834 4.350 -0.011 0.000 0.296 438 T C 0.759 175.517 174.700 0.096 0.000 0.968 438 T CA 0.186 62.362 62.100 0.127 0.000 1.107 438 T CB 1.520 70.485 68.868 0.161 0.000 0.916 438 T HN 0.367 nan 8.240 nan 0.000 0.517 439 G N 1.588 110.431 108.800 0.071 0.000 2.857 439 G HA2 0.650 4.603 3.960 -0.011 0.000 0.217 439 G HA3 0.650 4.603 3.960 -0.011 0.000 0.217 439 G C -0.486 174.441 174.900 0.044 0.000 1.357 439 G CA -0.989 44.142 45.100 0.052 0.000 1.033 439 G HN 0.771 nan 8.290 nan 0.000 0.571 440 K N -1.710 118.706 120.400 0.028 0.000 2.140 440 K HA -0.251 4.063 4.320 -0.011 0.000 0.322 440 K C -0.722 175.886 176.600 0.014 0.000 1.645 440 K CA 1.410 57.707 56.287 0.017 0.000 0.779 440 K CB -0.617 31.891 32.500 0.013 0.000 0.959 440 K HN 0.555 nan 8.250 nan 0.000 0.857 441 D N 0.618 121.018 120.400 -0.000 0.000 2.499 441 D HA 0.272 4.905 4.640 -0.011 0.000 0.225 441 D C -1.295 174.995 176.300 -0.017 0.000 1.124 441 D CA -0.069 53.924 54.000 -0.012 0.000 0.938 441 D CB 0.437 41.217 40.800 -0.033 0.000 1.014 441 D HN 0.409 nan 8.370 nan 0.000 0.517 442 S N 2.703 118.408 115.700 0.008 0.000 2.462 442 S HA 0.440 4.903 4.470 -0.011 0.000 0.294 442 S C 0.103 174.714 174.600 0.019 0.000 1.144 442 S CA -0.786 57.424 58.200 0.017 0.000 1.088 442 S CB 1.032 64.264 63.200 0.053 0.000 1.009 442 S HN 0.389 nan 8.310 nan 0.000 0.484 443 L N 2.860 124.075 121.223 -0.013 0.000 2.312 443 L HA 0.460 4.793 4.340 -0.011 0.000 0.281 443 L C 0.085 177.049 176.870 0.157 0.000 1.070 443 L CA -0.297 54.535 54.840 -0.014 0.000 0.805 443 L CB 1.235 43.118 42.059 -0.295 0.000 1.174 443 L HN 0.536 nan 8.230 nan 0.000 0.434 444 T N 3.951 118.660 114.554 0.259 0.000 2.812 444 T HA 0.432 4.775 4.350 -0.011 0.000 0.282 444 T C -0.706 174.050 174.700 0.093 0.000 0.990 444 T CA -0.405 61.788 62.100 0.156 0.000 0.960 444 T CB 1.773 70.689 68.868 0.079 0.000 0.948 444 T HN 0.185 nan 8.240 nan 0.000 0.438 445 L N 5.276 126.468 121.223 -0.052 0.000 2.272 445 L HA 0.652 4.985 4.340 -0.011 0.000 0.289 445 L C -0.952 175.663 176.870 -0.425 0.000 1.032 445 L CA -0.465 54.186 54.840 -0.315 0.000 0.810 445 L CB 0.978 42.832 42.059 -0.341 0.000 1.205 445 L HN 0.436 nan 8.230 nan 0.000 0.422 446 V N 6.159 125.796 119.914 -0.461 0.000 2.357 446 V HA 0.403 4.516 4.120 -0.011 0.000 0.284 446 V C -0.352 175.516 176.094 -0.376 0.000 1.018 446 V CA -0.445 61.647 62.300 -0.346 0.000 0.841 446 V CB 0.861 32.544 31.823 -0.233 0.000 0.991 446 V HN 0.477 nan 8.190 nan 0.000 0.437 447 F N 4.580 124.470 119.950 -0.099 0.000 2.404 447 F HA 0.692 5.212 4.527 -0.011 0.000 0.339 447 F C 0.383 176.164 175.800 -0.032 0.000 1.105 447 F CA -0.483 57.475 58.000 -0.071 0.000 1.087 447 F CB 1.850 40.818 39.000 -0.054 0.000 1.143 447 F HN 0.416 nan 8.300 nan 0.000 0.491 448 V N 0.181 120.195 119.914 0.167 0.000 3.074 448 V HA 0.609 4.723 4.120 -0.011 0.000 0.314 448 V C 0.396 176.542 176.094 0.087 0.000 1.117 448 V CA -0.792 61.567 62.300 0.099 0.000 1.014 448 V CB 1.885 33.676 31.823 -0.053 0.000 1.057 448 V HN 0.621 nan 8.190 nan 0.000 0.438 449 E N 1.708 121.946 120.200 0.064 0.000 2.046 449 E HA 0.054 4.397 4.350 -0.011 0.000 0.190 449 E C 0.925 177.525 176.600 -0.001 0.000 0.982 449 E CA 1.800 58.215 56.400 0.026 0.000 0.800 449 E CB -0.095 29.615 29.700 0.017 0.000 0.756 449 E HN 1.115 nan 8.360 nan 0.000 0.449 450 T N -2.959 111.584 114.554 -0.018 0.000 2.916 450 T HA 0.437 4.780 4.350 -0.011 0.000 0.292 450 T C 0.553 175.186 174.700 -0.111 0.000 1.055 450 T CA -0.730 61.335 62.100 -0.058 0.000 1.009 450 T CB 1.630 70.463 68.868 -0.059 0.000 1.118 450 T HN -0.115 nan 8.240 nan 0.000 0.497 451 K N 0.713 120.985 120.400 -0.213 0.000 2.044 451 K HA -0.100 4.213 4.320 -0.011 0.000 0.210 451 K C 2.276 178.659 176.600 -0.361 0.000 1.049 451 K CA 1.715 57.694 56.287 -0.514 0.000 0.927 451 K CB -0.153 31.927 32.500 -0.699 0.000 0.713 451 K HN 0.549 nan 8.250 nan 0.000 0.443 452 K N -0.251 120.026 120.400 -0.205 0.000 2.020 452 K HA -0.154 4.159 4.320 -0.011 0.000 0.212 452 K C 2.326 178.884 176.600 -0.071 0.000 1.050 452 K CA 1.606 57.829 56.287 -0.107 0.000 0.929 452 K CB -0.569 31.890 32.500 -0.069 0.000 0.714 452 K HN 0.360 nan 8.250 nan 0.000 0.443 453 G N 1.093 109.851 108.800 -0.069 0.000 2.505 453 G HA2 -0.334 3.619 3.960 -0.011 0.000 0.220 453 G HA3 -0.334 3.619 3.960 -0.011 0.000 0.220 453 G C 1.595 176.442 174.900 -0.089 0.000 1.145 453 G CA 1.358 46.418 45.100 -0.066 0.000 0.761 453 G HN 0.416 nan 8.290 nan 0.000 0.571 454 A N 0.703 123.486 122.820 -0.060 0.000 1.898 454 A HA -0.018 4.295 4.320 -0.011 0.000 0.216 454 A C 2.137 179.736 177.584 0.026 0.000 1.181 454 A CA 2.073 54.102 52.037 -0.013 0.000 0.620 454 A CB -0.383 18.682 19.000 0.107 0.000 0.819 454 A HN 0.280 nan 8.150 nan 0.000 0.442 455 D N -0.690 119.747 120.400 0.061 0.000 2.117 455 D HA -0.097 4.536 4.640 -0.011 0.000 0.198 455 D C 2.279 178.611 176.300 0.053 0.000 0.982 455 D CA 1.590 55.637 54.000 0.078 0.000 0.828 455 D CB -0.355 40.498 40.800 0.089 0.000 0.967 455 D HN 0.378 nan 8.370 nan 0.000 0.464 456 S N -0.307 115.409 115.700 0.027 0.000 2.368 456 S HA -0.114 4.349 4.470 -0.011 0.000 0.225 456 S C 1.812 176.451 174.600 0.065 0.000 1.030 456 S CA 0.546 58.770 58.200 0.041 0.000 0.999 456 S CB -0.181 63.022 63.200 0.006 0.000 0.844 456 S HN 0.130 nan 8.310 nan 0.000 0.459 457 L N 1.986 123.204 121.223 -0.008 0.000 2.095 457 L HA 0.160 4.493 4.340 -0.011 0.000 0.204 457 L C 2.346 179.275 176.870 0.098 0.000 1.080 457 L CA 2.186 57.017 54.840 -0.014 0.000 0.759 457 L CB -0.907 40.986 42.059 -0.276 0.000 0.914 457 L HN 0.426 nan 8.230 nan 0.000 0.439 458 E N -0.722 119.506 120.200 0.047 0.000 2.118 458 E HA -0.320 4.023 4.350 -0.011 0.000 0.195 458 E C 1.707 178.405 176.600 0.163 0.000 0.992 458 E CA 1.725 58.169 56.400 0.073 0.000 0.804 458 E CB -0.104 29.609 29.700 0.022 0.000 0.741 458 E HN 0.627 nan 8.360 nan 0.000 0.458 459 D N -0.675 119.840 120.400 0.192 0.000 2.117 459 D HA -0.170 4.463 4.640 -0.011 0.000 0.198 459 D C 1.725 178.271 176.300 0.410 0.000 0.982 459 D CA 1.036 55.218 54.000 0.302 0.000 0.828 459 D CB -0.283 40.666 40.800 0.248 0.000 0.967 459 D HN 0.251 nan 8.370 nan 0.000 0.464 460 F N 0.892 120.949 119.950 0.177 0.000 2.069 460 F HA -0.121 4.400 4.527 -0.011 0.000 0.298 460 F C 1.902 177.818 175.800 0.194 0.000 1.113 460 F CA 1.378 59.477 58.000 0.165 0.000 1.214 460 F CB -0.448 38.610 39.000 0.097 0.000 0.978 460 F HN -0.018 nan 8.300 nan 0.000 0.474 461 L N -0.916 120.374 121.223 0.112 0.000 2.042 461 L HA -0.258 4.076 4.340 -0.011 0.000 0.210 461 L C 2.453 179.399 176.870 0.127 0.000 1.076 461 L CA 1.823 56.686 54.840 0.038 0.000 0.749 461 L CB -1.223 40.893 42.059 0.095 0.000 0.893 461 L HN 0.302 nan 8.230 nan 0.000 0.432 462 Y N 0.810 121.129 120.300 0.031 0.000 2.097 462 Y HA -0.308 4.235 4.550 -0.011 0.000 0.282 462 Y C 2.569 178.390 175.900 -0.133 0.000 1.152 462 Y CA 1.905 59.974 58.100 -0.051 0.000 1.136 462 Y CB -0.600 37.803 38.460 -0.095 0.000 0.975 462 Y HN 0.181 nan 8.280 nan 0.000 0.498 463 H N -0.191 118.785 119.070 -0.156 0.000 2.545 463 H HA -0.050 4.499 4.556 -0.012 0.000 0.282 463 H C 1.535 176.713 175.328 -0.250 0.000 1.020 463 H CA 1.225 57.123 56.048 -0.250 0.000 1.243 463 H CB 0.150 29.875 29.762 -0.061 0.000 1.377 463 H HN 0.359 nan 8.280 nan 0.000 0.581 464 E N -0.547 119.552 120.200 -0.169 0.000 2.479 464 E HA 0.105 4.449 4.350 -0.011 0.000 0.193 464 E C 1.270 177.758 176.600 -0.186 0.000 1.049 464 E CA 0.620 56.926 56.400 -0.157 0.000 0.870 464 E CB 0.643 30.228 29.700 -0.192 0.000 0.944 464 E HN 0.596 nan 8.360 nan 0.000 0.492 465 G N 1.075 109.727 108.800 -0.248 0.000 2.131 465 G HA2 -0.259 3.694 3.960 -0.011 0.000 0.223 465 G HA3 -0.259 3.694 3.960 -0.011 0.000 0.223 465 G C -0.328 174.331 174.900 -0.402 0.000 0.990 465 G CA -0.241 44.653 45.100 -0.343 0.000 0.671 465 G HN 0.179 nan 8.290 nan 0.000 0.521 466 Y N 0.580 120.828 120.300 -0.087 0.000 2.323 466 Y HA 0.605 5.148 4.550 -0.011 0.000 0.331 466 Y C 0.779 176.699 175.900 0.033 0.000 1.092 466 Y CA -0.132 57.958 58.100 -0.016 0.000 1.150 466 Y CB 1.713 40.172 38.460 -0.002 0.000 1.200 466 Y HN 0.428 nan 8.280 nan 0.000 0.472 467 A N 3.520 126.441 122.820 0.169 0.000 2.310 467 A HA 0.615 4.929 4.320 -0.011 0.000 0.300 467 A C -0.370 177.312 177.584 0.163 0.000 1.269 467 A CA -0.418 51.709 52.037 0.149 0.000 0.909 467 A CB -0.912 18.149 19.000 0.102 0.000 1.144 467 A HN 0.919 nan 8.150 nan 0.000 0.540 468 C N 0.470 119.856 119.300 0.143 0.000 3.291 468 C HA 0.980 5.434 4.460 -0.011 0.000 0.316 468 C C -0.181 174.841 174.990 0.055 0.000 1.391 468 C CA -0.197 58.883 59.018 0.102 0.000 1.394 468 C CB 1.109 28.899 27.740 0.083 0.000 1.744 468 C HN 1.021 nan 8.230 nan 0.000 0.461 469 T N -0.016 114.539 114.554 0.003 0.000 2.778 469 T HA 0.918 5.261 4.350 -0.011 0.000 0.293 469 T C -0.780 173.859 174.700 -0.103 0.000 1.144 469 T CA 0.385 62.461 62.100 -0.040 0.000 1.010 469 T CB 1.679 70.536 68.868 -0.017 0.000 1.325 469 T HN 2.248 nan 8.240 nan 0.000 0.515 470 S N 0.479 116.109 115.700 -0.116 0.000 2.556 470 S HA 0.812 5.275 4.470 -0.011 0.000 0.271 470 S C -1.545 172.953 174.600 -0.169 0.000 1.135 470 S CA -0.795 57.322 58.200 -0.139 0.000 0.858 470 S CB 1.221 64.371 63.200 -0.083 0.000 1.114 470 S HN 0.722 nan 8.310 nan 0.000 0.468 471 I N 2.602 123.073 120.570 -0.164 0.000 2.569 471 I HA 0.585 4.748 4.170 -0.011 0.000 0.290 471 I C -0.782 175.283 176.117 -0.087 0.000 1.088 471 I CA -0.429 60.767 61.300 -0.172 0.000 1.047 471 I CB 2.163 40.085 38.000 -0.129 0.000 1.237 471 I HN 1.076 nan 8.210 nan 0.000 0.421 472 H N 2.282 121.330 119.070 -0.036 0.000 2.947 472 H HA 0.559 5.108 4.556 -0.012 0.000 0.290 472 H C 0.714 176.034 175.328 -0.013 0.000 1.430 472 H CA -0.522 55.514 56.048 -0.021 0.000 1.189 472 H CB 0.613 30.362 29.762 -0.021 0.000 1.875 472 H HN 0.393 nan 8.280 nan 0.000 0.568 473 G N -0.834 108.122 108.800 0.260 0.000 2.443 473 G HA2 -0.179 3.775 3.960 -0.011 0.000 0.219 473 G HA3 -0.179 3.775 3.960 -0.011 0.000 0.219 473 G C 0.380 175.373 174.900 0.155 0.000 1.131 473 G CA 0.875 46.061 45.100 0.144 0.000 0.775 473 G HN 0.638 nan 8.290 nan 0.000 0.547 474 D N -0.102 120.490 120.400 0.319 0.000 2.340 474 D HA 0.070 4.703 4.640 -0.011 0.000 0.220 474 D C 0.972 177.326 176.300 0.090 0.000 1.039 474 D CA 0.009 54.126 54.000 0.195 0.000 0.866 474 D CB 0.189 41.107 40.800 0.197 0.000 0.913 474 D HN 0.024 nan 8.370 nan 0.000 0.523 475 R N 1.167 121.646 120.500 -0.035 0.000 2.543 475 R HA 0.144 4.477 4.340 -0.011 0.000 0.277 475 R C 0.818 177.088 176.300 -0.051 0.000 1.074 475 R CA -0.155 55.872 56.100 -0.122 0.000 1.076 475 R CB 0.431 30.585 30.300 -0.242 0.000 0.993 475 R HN 0.072 nan 8.270 nan 0.000 0.459 476 S N 1.131 116.804 115.700 -0.044 0.000 2.589 476 S HA -0.040 4.423 4.470 -0.011 0.000 0.265 476 S C 1.176 175.760 174.600 -0.028 0.000 1.342 476 S CA -0.525 57.659 58.200 -0.026 0.000 1.005 476 S CB 0.962 64.148 63.200 -0.023 0.000 0.909 476 S HN 0.536 nan 8.310 nan 0.000 0.555 477 Q N 0.948 120.739 119.800 -0.015 0.000 2.096 477 Q HA -0.135 4.198 4.340 -0.011 0.000 0.204 477 Q C 2.291 178.283 176.000 -0.013 0.000 0.982 477 Q CA 1.987 57.784 55.803 -0.010 0.000 0.850 477 Q CB -0.421 28.317 28.738 -0.001 0.000 0.901 477 Q HN 0.818 nan 8.270 nan 0.000 0.422 478 R N -0.122 120.368 120.500 -0.016 0.000 2.080 478 R HA -0.167 4.166 4.340 -0.011 0.000 0.236 478 R C 1.497 177.779 176.300 -0.030 0.000 1.137 478 R CA 1.843 57.931 56.100 -0.021 0.000 0.943 478 R CB -0.330 29.956 30.300 -0.022 0.000 0.846 478 R HN 0.351 nan 8.270 nan 0.000 0.431 479 D N -0.135 120.239 120.400 -0.042 0.000 2.133 479 D HA -0.230 4.403 4.640 -0.011 0.000 0.195 479 D C 1.927 178.192 176.300 -0.059 0.000 0.997 479 D CA 1.226 55.190 54.000 -0.060 0.000 0.840 479 D CB -0.287 40.461 40.800 -0.086 0.000 0.947 479 D HN 0.299 nan 8.370 nan 0.000 0.452 480 R N 0.686 121.154 120.500 -0.053 0.000 2.073 480 R HA -0.140 4.193 4.340 -0.011 0.000 0.234 480 R C 1.944 178.238 176.300 -0.009 0.000 1.134 480 R CA 1.168 57.242 56.100 -0.043 0.000 0.952 480 R CB 0.115 30.394 30.300 -0.036 0.000 0.850 480 R HN -0.004 nan 8.270 nan 0.000 0.433 481 E N 0.932 121.134 120.200 0.004 0.000 2.085 481 E HA -0.212 4.131 4.350 -0.011 0.000 0.194 481 E C 1.882 178.514 176.600 0.054 0.000 0.994 481 E CA 1.557 57.977 56.400 0.034 0.000 0.801 481 E CB -0.183 29.534 29.700 0.027 0.000 0.743 481 E HN 0.543 nan 8.360 nan 0.000 0.453 482 E N 0.683 120.891 120.200 0.013 0.000 2.077 482 E HA -0.144 4.199 4.350 -0.011 0.000 0.193 482 E C 2.063 178.690 176.600 0.044 0.000 0.989 482 E CA 1.023 57.426 56.400 0.004 0.000 0.800 482 E CB -0.140 29.537 29.700 -0.040 0.000 0.746 482 E HN 0.214 nan 8.360 nan 0.000 0.452 483 A N 1.447 124.277 122.820 0.018 0.000 1.858 483 A HA -0.172 4.141 4.320 -0.011 0.000 0.216 483 A C 2.237 179.872 177.584 0.084 0.000 1.190 483 A CA 1.157 53.204 52.037 0.017 0.000 0.617 483 A CB -0.754 18.216 19.000 -0.050 0.000 0.827 483 A HN 0.130 nan 8.150 nan 0.000 0.443 484 L N -1.339 119.937 121.223 0.088 0.000 2.083 484 L HA -0.220 4.114 4.340 -0.011 0.000 0.209 484 L C 2.744 179.715 176.870 0.168 0.000 1.083 484 L CA 1.548 56.473 54.840 0.141 0.000 0.752 484 L CB -0.684 41.433 42.059 0.096 0.000 0.899 484 L HN 0.589 nan 8.230 nan 0.000 0.433 485 H N 0.514 119.618 119.070 0.057 0.000 2.321 485 H HA -0.178 4.371 4.556 -0.012 0.000 0.300 485 H C 2.176 177.531 175.328 0.046 0.000 1.087 485 H CA 1.983 58.054 56.048 0.039 0.000 1.319 485 H CB 0.178 29.952 29.762 0.019 0.000 1.379 485 H HN 0.444 nan 8.280 nan 0.000 0.501 486 Q N -0.953 119.001 119.800 0.257 0.000 2.079 486 Q HA -0.123 4.210 4.340 -0.011 0.000 0.200 486 Q C 2.250 178.349 176.000 0.164 0.000 0.974 486 Q CA 1.244 57.160 55.803 0.188 0.000 0.840 486 Q CB -0.186 28.638 28.738 0.143 0.000 0.898 486 Q HN 0.310 nan 8.270 nan 0.000 0.430 487 F N 1.561 121.519 119.950 0.013 0.000 2.075 487 F HA -0.170 4.350 4.527 -0.011 0.000 0.297 487 F C 2.120 177.906 175.800 -0.023 0.000 1.113 487 F CA 1.575 59.569 58.000 -0.010 0.000 1.218 487 F CB -0.061 38.925 39.000 -0.023 0.000 0.984 487 F HN -0.150 nan 8.300 nan 0.000 0.472 488 R N -0.154 120.304 120.500 -0.070 0.000 2.120 488 R HA -0.128 4.205 4.340 -0.011 0.000 0.234 488 R C 2.420 178.606 176.300 -0.190 0.000 1.123 488 R CA 1.530 57.518 56.100 -0.187 0.000 0.975 488 R CB -0.604 29.628 30.300 -0.113 0.000 0.866 488 R HN 0.446 nan 8.270 nan 0.000 0.446 489 S N -0.839 114.772 115.700 -0.149 0.000 2.489 489 S HA 0.036 4.499 4.470 -0.011 0.000 0.228 489 S C 1.578 176.125 174.600 -0.088 0.000 0.995 489 S CA 0.575 58.706 58.200 -0.115 0.000 0.934 489 S CB 0.284 63.443 63.200 -0.069 0.000 0.771 489 S HN 0.506 nan 8.310 nan 0.000 0.522 490 G N 1.713 110.448 108.800 -0.109 0.000 2.168 490 G HA2 -0.319 3.634 3.960 -0.011 0.000 0.263 490 G HA3 -0.319 3.634 3.960 -0.011 0.000 0.263 490 G C 0.945 175.841 174.900 -0.007 0.000 0.977 490 G CA 0.575 45.625 45.100 -0.084 0.000 0.659 490 G HN 0.420 nan 8.290 nan 0.000 0.533 491 K N 0.272 120.685 120.400 0.021 0.000 2.074 491 K HA -0.016 4.297 4.320 -0.011 0.000 0.209 491 K C 1.208 177.851 176.600 0.070 0.000 1.048 491 K CA 1.465 57.781 56.287 0.048 0.000 0.926 491 K CB -0.298 32.241 32.500 0.065 0.000 0.713 491 K HN 0.435 nan 8.250 nan 0.000 0.444 492 S N 1.580 117.341 115.700 0.102 0.000 2.130 492 S HA 0.190 4.654 4.470 -0.011 0.000 0.165 492 S C -2.144 172.594 174.600 0.231 0.000 1.677 492 S CA -1.003 57.283 58.200 0.143 0.000 1.227 492 S CB 1.679 64.959 63.200 0.132 0.000 1.115 492 S HN 0.045 nan 8.310 nan 0.000 0.452 493 P HA 0.146 nan 4.420 nan 0.000 0.245 493 P C -0.182 177.327 177.300 0.347 0.000 1.212 493 P CA 0.315 63.519 63.100 0.172 0.000 0.774 493 P CB -0.065 31.676 31.700 0.069 0.000 0.999 494 I N 0.703 121.451 120.570 0.297 0.000 2.355 494 I HA 0.258 4.421 4.170 -0.011 0.000 0.288 494 I C -0.229 175.884 176.117 -0.005 0.000 0.999 494 I CA -1.169 60.233 61.300 0.169 0.000 1.163 494 I CB 1.895 39.941 38.000 0.077 0.000 1.316 494 I HN -0.232 nan 8.210 nan 0.000 0.454 495 L N 8.533 129.562 121.223 -0.323 0.000 2.280 495 L HA 0.506 4.839 4.340 -0.011 0.000 0.287 495 L C -0.477 176.131 176.870 -0.438 0.000 1.023 495 L CA -0.369 54.105 54.840 -0.610 0.000 0.819 495 L CB 1.495 42.705 42.059 -1.415 0.000 1.212 495 L HN 0.293 nan 8.230 nan 0.000 0.420 496 V N 5.032 124.765 119.914 -0.302 0.000 2.432 496 V HA 0.847 4.960 4.120 -0.011 0.000 0.275 496 V C 0.363 176.319 176.094 -0.230 0.000 1.043 496 V CA -0.065 62.082 62.300 -0.255 0.000 0.925 496 V CB 0.655 32.375 31.823 -0.172 0.000 0.985 496 V HN 0.963 nan 8.190 nan 0.000 0.466 497 A N 3.274 125.961 122.820 -0.221 0.000 2.549 497 A HA 0.816 5.129 4.320 -0.011 0.000 0.297 497 A C -0.058 177.579 177.584 0.088 0.000 1.061 497 A CA -0.396 51.581 52.037 -0.099 0.000 0.690 497 A CB 1.794 20.677 19.000 -0.195 0.000 1.287 497 A HN 0.891 nan 8.150 nan 0.000 0.402 498 T N -0.472 114.162 114.554 0.133 0.000 2.899 498 T HA 0.527 4.870 4.350 -0.011 0.000 0.295 498 T C 1.329 176.173 174.700 0.240 0.000 1.033 498 T CA 0.179 62.380 62.100 0.168 0.000 1.084 498 T CB 1.373 70.294 68.868 0.089 0.000 0.979 498 T HN 1.605 nan 8.240 nan 0.000 0.532 499 A N 1.802 124.706 122.820 0.141 0.000 1.902 499 A HA 0.004 4.318 4.320 -0.011 0.000 0.217 499 A C 2.401 180.007 177.584 0.037 0.000 1.181 499 A CA 1.557 53.597 52.037 0.006 0.000 0.623 499 A CB -1.215 17.632 19.000 -0.254 0.000 0.818 499 A HN 1.030 nan 8.150 nan 0.000 0.443 500 V N -0.258 119.669 119.914 0.021 0.000 2.490 500 V HA -0.158 3.956 4.120 -0.011 0.000 0.250 500 V C 2.561 178.681 176.094 0.044 0.000 1.061 500 V CA 2.393 64.703 62.300 0.018 0.000 1.064 500 V CB -0.678 31.149 31.823 0.008 0.000 0.670 500 V HN 0.581 nan 8.190 nan 0.000 0.461 501 A N -0.275 122.587 122.820 0.070 0.000 1.929 501 A HA 0.187 4.500 4.320 -0.011 0.000 0.216 501 A C 2.384 180.003 177.584 0.059 0.000 1.176 501 A CA 1.617 53.692 52.037 0.063 0.000 0.628 501 A CB -0.825 18.218 19.000 0.071 0.000 0.816 501 A HN 0.867 nan 8.150 nan 0.000 0.444 502 A N -0.279 122.604 122.820 0.105 0.000 2.014 502 A HA 0.069 4.382 4.320 -0.011 0.000 0.218 502 A C 1.366 179.004 177.584 0.090 0.000 1.163 502 A CA 0.062 52.167 52.037 0.114 0.000 0.652 502 A CB -0.252 18.897 19.000 0.249 0.000 0.808 502 A HN 0.496 nan 8.150 nan 0.000 0.449 503 R N -0.919 119.624 120.500 0.072 0.000 2.537 503 R HA 0.295 4.628 4.340 -0.011 0.000 0.281 503 R C 1.377 177.698 176.300 0.035 0.000 0.988 503 R CA 0.896 57.024 56.100 0.048 0.000 1.077 503 R CB -0.018 30.299 30.300 0.028 0.000 0.932 503 R HN 0.654 nan 8.270 nan 0.000 0.409 504 G N 2.170 110.986 108.800 0.027 0.000 2.299 504 G HA2 -0.290 3.663 3.960 -0.011 0.000 0.237 504 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.237 504 G C 0.054 174.961 174.900 0.013 0.000 1.027 504 G CA -0.382 44.724 45.100 0.010 0.000 0.619 504 G HN 0.441 nan 8.290 nan 0.000 0.513 505 L N 1.127 122.365 121.223 0.026 0.000 2.360 505 L HA 0.539 4.872 4.340 -0.011 0.000 0.271 505 L C -0.091 176.800 176.870 0.036 0.000 1.057 505 L CA -0.845 54.012 54.840 0.027 0.000 0.803 505 L CB 1.242 43.318 42.059 0.027 0.000 1.207 505 L HN 0.112 nan 8.230 nan 0.000 0.445 506 D N 4.003 124.424 120.400 0.035 0.000 2.374 506 D HA 0.270 4.903 4.640 -0.011 0.000 0.240 506 D C -0.796 175.542 176.300 0.063 0.000 1.229 506 D CA 0.041 54.062 54.000 0.036 0.000 0.895 506 D CB 0.086 40.899 40.800 0.021 0.000 1.046 506 D HN 0.296 nan 8.370 nan 0.000 0.498 507 I N 1.150 121.766 120.570 0.076 0.000 2.531 507 I HA 0.274 4.437 4.170 -0.011 0.000 0.283 507 I C 0.312 176.485 176.117 0.093 0.000 1.083 507 I CA -0.679 60.694 61.300 0.122 0.000 1.071 507 I CB 1.461 39.583 38.000 0.203 0.000 1.210 507 I HN 0.075 nan 8.210 nan 0.000 0.450 508 S N 3.321 119.059 115.700 0.062 0.000 2.942 508 S HA 0.025 4.488 4.470 -0.011 0.000 0.220 508 S C 1.042 175.658 174.600 0.026 0.000 0.945 508 S CA 0.005 58.226 58.200 0.035 0.000 0.851 508 S CB -0.495 62.713 63.200 0.013 0.000 0.820 508 S HN 0.771 nan 8.310 nan 0.000 0.624 509 N N 2.642 121.340 118.700 -0.003 0.000 2.585 509 N HA 0.051 4.784 4.740 -0.011 0.000 0.213 509 N C -0.495 175.004 175.510 -0.019 0.000 1.385 509 N CA -0.001 53.035 53.050 -0.024 0.000 0.871 509 N CB -0.228 38.224 38.487 -0.059 0.000 1.154 509 N HN 0.174 nan 8.380 nan 0.000 0.474 510 V N 1.490 121.425 119.914 0.035 0.000 2.479 510 V HA -0.010 4.103 4.120 -0.011 0.000 0.281 510 V C 1.351 177.489 176.094 0.073 0.000 1.031 510 V CA 0.111 62.461 62.300 0.083 0.000 1.038 510 V CB 1.044 32.947 31.823 0.133 0.000 0.981 510 V HN 0.292 nan 8.190 nan 0.000 0.478 511 K N 2.544 122.993 120.400 0.081 0.000 2.314 511 K HA 0.113 4.426 4.320 -0.011 0.000 0.198 511 K C 0.545 177.229 176.600 0.141 0.000 1.045 511 K CA 0.537 56.872 56.287 0.079 0.000 0.988 511 K CB 0.213 32.747 32.500 0.057 0.000 0.783 511 K HN 0.765 nan 8.250 nan 0.000 0.484 512 H N -0.010 119.089 119.070 0.048 0.000 3.096 512 H HA 0.236 4.785 4.556 -0.011 0.000 0.335 512 H C -1.683 173.666 175.328 0.036 0.000 0.990 512 H CA -0.749 55.327 56.048 0.047 0.000 1.393 512 H CB 1.419 31.214 29.762 0.056 0.000 1.742 512 H HN -0.233 nan 8.280 nan 0.000 0.501 513 V N 7.319 127.348 119.914 0.193 0.000 2.394 513 V HA 0.283 4.396 4.120 -0.011 0.000 0.282 513 V C 0.128 176.179 176.094 -0.072 0.000 1.031 513 V CA -0.393 61.928 62.300 0.035 0.000 0.881 513 V CB 1.319 33.212 31.823 0.116 0.000 0.982 513 V HN 0.569 nan 8.190 nan 0.000 0.451 514 I N 4.917 125.365 120.570 -0.203 0.000 2.382 514 I HA 0.386 4.549 4.170 -0.011 0.000 0.286 514 I C -0.082 175.962 176.117 -0.122 0.000 1.002 514 I CA -0.503 60.634 61.300 -0.272 0.000 1.135 514 I CB 1.390 39.139 38.000 -0.418 0.000 1.288 514 I HN 0.494 nan 8.210 nan 0.000 0.448 515 N N 6.401 125.045 118.700 -0.094 0.000 2.739 515 N HA 0.059 4.792 4.740 -0.011 0.000 0.266 515 N C 0.749 176.143 175.510 -0.193 0.000 1.168 515 N CA 0.031 53.078 53.050 -0.005 0.000 1.055 515 N CB 0.473 39.011 38.487 0.086 0.000 1.393 515 N HN 0.611 nan 8.380 nan 0.000 0.514 516 F N 1.389 121.147 119.950 -0.321 0.000 2.134 516 F HA -0.113 4.407 4.527 -0.012 0.000 0.299 516 F C 0.218 175.991 175.800 -0.045 0.000 1.097 516 F CA 1.126 58.943 58.000 -0.305 0.000 1.264 516 F CB 0.486 39.405 39.000 -0.135 0.000 1.001 516 F HN 0.179 nan 8.300 nan 0.000 0.479 517 D N 0.667 121.204 120.400 0.228 0.000 2.350 517 D HA 0.332 4.965 4.640 -0.011 0.000 0.245 517 D C -0.625 175.700 176.300 0.041 0.000 1.036 517 D CA -0.361 53.696 54.000 0.094 0.000 0.848 517 D CB 2.260 43.134 40.800 0.124 0.000 1.307 517 D HN 0.025 nan 8.370 nan 0.000 0.469 518 L N 2.674 123.883 121.223 -0.023 0.000 2.395 518 L HA 0.313 4.646 4.340 -0.011 0.000 0.269 518 L C -1.736 175.109 176.870 -0.040 0.000 1.133 518 L CA -1.326 53.506 54.840 -0.013 0.000 0.812 518 L CB 0.755 42.775 42.059 -0.065 0.000 1.125 518 L HN 0.162 nan 8.230 nan 0.000 0.452 519 P HA 0.121 nan 4.420 nan 0.000 0.275 519 P C -0.054 177.212 177.300 -0.056 0.000 1.266 519 P CA -0.490 62.582 63.100 -0.047 0.000 0.793 519 P CB 0.762 32.433 31.700 -0.049 0.000 1.074 520 S N -1.971 113.695 115.700 -0.056 0.000 2.496 520 S HA 0.055 4.518 4.470 -0.011 0.000 0.224 520 S C 0.352 174.928 174.600 -0.039 0.000 0.996 520 S CA 0.297 58.465 58.200 -0.054 0.000 0.927 520 S CB -0.258 62.914 63.200 -0.048 0.000 0.774 520 S HN 0.447 nan 8.310 nan 0.000 0.524 521 D N 0.576 120.957 120.400 -0.031 0.000 2.481 521 D HA 0.361 4.994 4.640 -0.011 0.000 0.244 521 D C 0.499 176.804 176.300 0.008 0.000 1.057 521 D CA -0.634 53.356 54.000 -0.018 0.000 0.848 521 D CB 2.069 42.854 40.800 -0.026 0.000 1.388 521 D HN -0.047 nan 8.370 nan 0.000 0.475 522 I N 1.837 122.420 120.570 0.021 0.000 2.454 522 I HA -0.233 3.931 4.170 -0.011 0.000 0.254 522 I C 1.734 177.924 176.117 0.121 0.000 1.156 522 I CA 1.641 62.981 61.300 0.065 0.000 1.433 522 I CB -0.028 37.989 38.000 0.027 0.000 1.082 522 I HN 0.308 nan 8.210 nan 0.000 0.432 523 E N 0.346 120.578 120.200 0.053 0.000 2.058 523 E HA -0.291 4.052 4.350 -0.011 0.000 0.194 523 E C 2.154 178.703 176.600 -0.086 0.000 0.997 523 E CA 1.749 58.156 56.400 0.011 0.000 0.801 523 E CB -0.393 29.269 29.700 -0.062 0.000 0.746 523 E HN 0.599 nan 8.360 nan 0.000 0.450 524 E N -0.641 119.488 120.200 -0.118 0.000 2.110 524 E HA -0.232 4.112 4.350 -0.011 0.000 0.193 524 E C 1.936 178.498 176.600 -0.063 0.000 0.988 524 E CA 0.784 57.086 56.400 -0.165 0.000 0.804 524 E CB -0.169 29.441 29.700 -0.150 0.000 0.745 524 E HN 0.390 nan 8.360 nan 0.000 0.458 525 Y N 0.729 120.980 120.300 -0.082 0.000 2.128 525 Y HA -0.266 4.277 4.550 -0.012 0.000 0.284 525 Y C 2.081 177.989 175.900 0.012 0.000 1.154 525 Y CA 1.786 59.859 58.100 -0.045 0.000 1.149 525 Y CB -0.410 38.044 38.460 -0.011 0.000 0.976 525 Y HN -0.109 nan 8.280 nan 0.000 0.505 526 V N 0.750 120.744 119.914 0.133 0.000 2.332 526 V HA -0.378 3.735 4.120 -0.011 0.000 0.248 526 V C 2.311 178.432 176.094 0.045 0.000 1.055 526 V CA 2.493 64.847 62.300 0.091 0.000 1.038 526 V CB -0.871 31.081 31.823 0.215 0.000 0.651 526 V HN 0.587 nan 8.190 nan 0.000 0.450 527 H N -0.336 118.675 119.070 -0.099 0.000 2.357 527 H HA -0.083 4.466 4.556 -0.011 0.000 0.301 527 H C 2.641 177.891 175.328 -0.130 0.000 1.082 527 H CA 1.413 57.403 56.048 -0.097 0.000 1.342 527 H CB 0.066 29.777 29.762 -0.086 0.000 1.389 527 H HN 0.371 nan 8.280 nan 0.000 0.511 528 R N 0.847 121.283 120.500 -0.108 0.000 2.080 528 R HA -0.127 4.207 4.340 -0.011 0.000 0.236 528 R C 2.657 178.933 176.300 -0.040 0.000 1.137 528 R CA 1.841 57.812 56.100 -0.214 0.000 0.943 528 R CB -0.377 29.592 30.300 -0.552 0.000 0.846 528 R HN 0.410 nan 8.270 nan 0.000 0.431 529 I N -2.348 118.104 120.570 -0.197 0.000 2.676 529 I HA 0.066 4.229 4.170 -0.011 0.000 0.259 529 I C 1.924 178.006 176.117 -0.058 0.000 1.194 529 I CA 1.461 62.669 61.300 -0.154 0.000 1.473 529 I CB -0.518 37.279 38.000 -0.337 0.000 1.096 529 I HN 0.023 nan 8.210 nan 0.000 0.443 530 G N 1.434 110.200 108.800 -0.058 0.000 2.653 530 G HA2 -0.120 3.833 3.960 -0.011 0.000 0.212 530 G HA3 -0.120 3.833 3.960 -0.011 0.000 0.212 530 G C 1.586 176.488 174.900 0.002 0.000 1.138 530 G CA 0.036 45.114 45.100 -0.037 0.000 0.782 530 G HN 0.342 nan 8.290 nan 0.000 0.535 531 R N -0.273 120.253 120.500 0.044 0.000 2.276 531 R HA 0.057 4.390 4.340 -0.011 0.000 0.196 531 R C 0.836 177.176 176.300 0.066 0.000 0.961 531 R CA 0.249 56.394 56.100 0.075 0.000 1.024 531 R CB -0.275 30.107 30.300 0.136 0.000 0.940 531 R HN 0.279 nan 8.270 nan 0.000 0.480 532 T N -0.838 113.750 114.554 0.056 0.000 2.902 532 T HA 0.431 4.775 4.350 -0.011 0.000 0.283 532 T C 0.302 175.023 174.700 0.035 0.000 1.009 532 T CA 0.172 62.306 62.100 0.057 0.000 1.051 532 T CB 1.301 70.218 68.868 0.080 0.000 0.999 532 T HN 0.462 nan 8.240 nan 0.000 0.474 533 G N 4.318 113.137 108.800 0.031 0.000 2.370 533 G HA2 -0.192 3.761 3.960 -0.011 0.000 0.293 533 G HA3 -0.192 3.761 3.960 -0.011 0.000 0.293 533 G C 0.214 175.122 174.900 0.013 0.000 0.992 533 G CA 0.150 45.262 45.100 0.019 0.000 1.247 533 G HN 0.815 nan 8.290 nan 0.000 0.505 538 L N 1.791 123.018 121.223 0.006 0.000 2.416 538 L HA 0.544 4.877 4.340 -0.011 0.000 0.272 538 L C 0.459 177.334 176.870 0.008 0.000 1.161 538 L CA 0.716 55.559 54.840 0.006 0.000 0.845 538 L CB 0.689 42.750 42.059 0.002 0.000 1.119 538 L HN 0.210 nan 8.230 nan 0.000 0.464 539 G N 4.490 113.296 108.800 0.010 0.000 2.660 539 G HA2 0.592 4.545 3.960 -0.011 0.000 0.294 539 G HA3 0.592 4.545 3.960 -0.011 0.000 0.294 539 G C -2.069 172.839 174.900 0.013 0.000 1.369 539 G CA -0.513 44.598 45.100 0.019 0.000 0.912 539 G HN 0.533 nan 8.290 nan 0.000 0.479 540 L N 0.713 121.950 121.223 0.023 0.000 2.436 540 L HA 0.767 5.100 4.340 -0.011 0.000 0.268 540 L C -0.605 176.362 176.870 0.161 0.000 0.974 540 L CA -1.010 53.834 54.840 0.006 0.000 0.826 540 L CB 1.997 43.918 42.059 -0.230 0.000 1.291 540 L HN 0.771 nan 8.230 nan 0.000 0.406 541 A N 2.665 125.581 122.820 0.159 0.000 2.332 541 A HA 0.749 5.062 4.320 -0.011 0.000 0.300 541 A C -0.666 177.051 177.584 0.223 0.000 1.153 541 A CA -0.368 51.787 52.037 0.196 0.000 0.764 541 A CB 1.368 20.419 19.000 0.085 0.000 1.174 541 A HN 0.592 nan 8.150 nan 0.000 0.467 542 T N 2.021 116.732 114.554 0.262 0.000 2.779 542 T HA 0.613 4.956 4.350 -0.011 0.000 0.280 542 T C -0.105 174.634 174.700 0.066 0.000 0.987 542 T CA -0.300 61.935 62.100 0.224 0.000 0.966 542 T CB 1.249 70.329 68.868 0.352 0.000 0.933 542 T HN 0.506 nan 8.240 nan 0.000 0.442 543 S N 2.467 118.250 115.700 0.138 0.000 2.502 543 S HA 0.645 5.108 4.470 -0.011 0.000 0.304 543 S C -0.990 173.747 174.600 0.227 0.000 1.097 543 S CA -0.776 57.498 58.200 0.124 0.000 1.045 543 S CB 0.583 63.954 63.200 0.284 0.000 1.019 543 S HN 0.459 nan 8.310 nan 0.000 0.481 544 F N 2.691 122.602 119.950 -0.065 0.000 2.411 544 F HA 0.542 5.062 4.527 -0.012 0.000 0.350 544 F C -0.214 175.496 175.800 -0.149 0.000 1.114 544 F CA -1.794 56.078 58.000 -0.213 0.000 1.135 544 F CB 0.301 39.068 39.000 -0.388 0.000 1.120 544 F HN 0.513 nan 8.300 nan 0.000 0.495 545 F N 4.961 124.799 119.950 -0.185 0.000 2.529 545 F HA 0.512 5.032 4.527 -0.011 0.000 0.320 545 F C -0.589 174.626 175.800 -0.974 0.000 1.118 545 F CA -0.538 57.268 58.000 -0.323 0.000 0.915 545 F CB 1.236 40.251 39.000 0.024 0.000 1.161 545 F HN 0.637 nan 8.300 nan 0.000 0.445 546 N N 1.621 119.776 118.700 -0.909 0.000 3.574 546 N HA 0.174 4.907 4.740 -0.011 0.000 0.340 546 N C 0.153 175.243 175.510 -0.701 0.000 1.650 546 N CA -0.606 51.616 53.050 -1.380 0.000 0.762 546 N CB 0.221 38.148 38.487 -0.934 0.000 2.206 546 N HN 0.540 nan 8.380 nan 0.000 0.621 547 E N -0.374 119.682 120.200 -0.240 0.000 2.153 547 E HA -0.092 4.251 4.350 -0.011 0.000 0.194 547 E C 1.250 177.813 176.600 -0.063 0.000 0.988 547 E CA 0.908 57.352 56.400 0.072 0.000 0.811 547 E CB -0.001 29.808 29.700 0.181 0.000 0.746 547 E HN 0.401 nan 8.360 nan 0.000 0.466 548 R N -0.111 120.281 120.500 -0.181 0.000 2.249 548 R HA -0.097 4.236 4.340 -0.011 0.000 0.230 548 R C 0.887 177.034 176.300 -0.255 0.000 1.121 548 R CA 1.473 57.465 56.100 -0.179 0.000 0.997 548 R CB -0.152 30.036 30.300 -0.187 0.000 0.867 548 R HN 0.218 nan 8.270 nan 0.000 0.465 549 N N -0.292 118.127 118.700 -0.467 0.000 2.203 549 N HA 0.092 4.826 4.740 -0.011 0.000 0.207 549 N C 0.791 176.055 175.510 -0.411 0.000 1.130 549 N CA -0.210 52.452 53.050 -0.646 0.000 0.861 549 N CB 0.473 38.159 38.487 -1.335 0.000 1.005 549 N HN -0.006 nan 8.380 nan 0.000 0.507 550 I N 1.296 121.815 120.570 -0.084 0.000 2.300 550 I HA -0.317 3.846 4.170 -0.011 0.000 0.252 550 I C 1.477 177.664 176.117 0.117 0.000 1.119 550 I CA 1.367 62.771 61.300 0.173 0.000 1.384 550 I CB -0.834 37.276 38.000 0.184 0.000 1.062 550 I HN 0.346 nan 8.210 nan 0.000 0.426 551 N N 1.349 120.062 118.700 0.021 0.000 2.396 551 N HA -0.090 4.643 4.740 -0.011 0.000 0.180 551 N C 1.779 177.297 175.510 0.014 0.000 1.028 551 N CA 1.191 54.249 53.050 0.013 0.000 0.893 551 N CB 0.007 38.487 38.487 -0.010 0.000 0.967 551 N HN 0.586 nan 8.380 nan 0.000 0.440 552 I N -2.067 118.512 120.570 0.014 0.000 3.793 552 I HA 0.164 4.328 4.170 -0.011 0.000 0.315 552 I C 1.459 177.627 176.117 0.085 0.000 1.275 552 I CA 0.073 61.387 61.300 0.023 0.000 1.214 552 I CB -0.242 37.746 38.000 -0.020 0.000 1.018 552 I HN -0.263 nan 8.210 nan 0.000 0.439 553 T N 1.757 116.410 114.554 0.165 0.000 2.597 553 T HA -0.229 4.114 4.350 -0.011 0.000 0.267 553 T C 1.841 176.537 174.700 -0.006 0.000 1.053 553 T CA 2.213 64.409 62.100 0.159 0.000 1.165 553 T CB -0.201 68.760 68.868 0.154 0.000 0.863 553 T HN 0.464 nan 8.240 nan 0.000 0.427 554 K N 0.366 120.738 120.400 -0.047 0.000 2.057 554 K HA -0.081 4.232 4.320 -0.011 0.000 0.206 554 K C 2.205 178.763 176.600 -0.069 0.000 1.050 554 K CA 1.288 57.514 56.287 -0.102 0.000 0.935 554 K CB -0.137 32.294 32.500 -0.114 0.000 0.715 554 K HN 0.251 nan 8.250 nan 0.000 0.439 555 D N 1.001 121.375 120.400 -0.042 0.000 2.144 555 D HA -0.141 4.492 4.640 -0.011 0.000 0.200 555 D C 1.819 178.082 176.300 -0.061 0.000 0.978 555 D CA 0.729 54.708 54.000 -0.036 0.000 0.833 555 D CB -0.050 40.737 40.800 -0.020 0.000 0.961 555 D HN 0.020 nan 8.370 nan 0.000 0.470 556 L N 0.561 121.732 121.223 -0.086 0.000 2.056 556 L HA -0.058 4.275 4.340 -0.011 0.000 0.207 556 L C 2.126 178.921 176.870 -0.127 0.000 1.078 556 L CA 1.130 55.875 54.840 -0.157 0.000 0.749 556 L CB -0.695 41.272 42.059 -0.153 0.000 0.901 556 L HN -0.019 nan 8.230 nan 0.000 0.433 557 L N -0.317 120.837 121.223 -0.114 0.000 2.012 557 L HA -0.244 4.089 4.340 -0.011 0.000 0.210 557 L C 2.053 178.884 176.870 -0.064 0.000 1.073 557 L CA 2.093 56.866 54.840 -0.112 0.000 0.748 557 L CB -0.946 41.036 42.059 -0.129 0.000 0.891 557 L HN 0.298 nan 8.230 nan 0.000 0.431 558 D N -0.646 119.726 120.400 -0.047 0.000 2.123 558 D HA -0.211 4.422 4.640 -0.011 0.000 0.196 558 D C 2.162 178.459 176.300 -0.004 0.000 0.992 558 D CA 1.547 55.537 54.000 -0.016 0.000 0.833 558 D CB -0.305 40.490 40.800 -0.009 0.000 0.954 558 D HN 0.305 nan 8.370 nan 0.000 0.455 559 L N 0.438 121.657 121.223 -0.007 0.000 2.017 559 L HA -0.099 4.234 4.340 -0.011 0.000 0.208 559 L C 2.238 179.124 176.870 0.026 0.000 1.073 559 L CA 1.309 56.164 54.840 0.024 0.000 0.745 559 L CB -0.469 41.616 42.059 0.045 0.000 0.894 559 L HN 0.044 nan 8.230 nan 0.000 0.432 560 L N -2.001 119.219 121.223 -0.005 0.000 2.017 560 L HA -0.229 4.104 4.340 -0.011 0.000 0.208 560 L C 2.429 179.298 176.870 -0.002 0.000 1.073 560 L CA 1.106 55.945 54.840 -0.003 0.000 0.745 560 L CB -0.729 41.302 42.059 -0.047 0.000 0.894 560 L HN 0.097 nan 8.230 nan 0.000 0.432 561 V N -0.058 119.849 119.914 -0.010 0.000 2.287 561 V HA -0.333 3.780 4.120 -0.011 0.000 0.248 561 V C 2.495 178.594 176.094 0.009 0.000 1.053 561 V CA 2.132 64.431 62.300 -0.002 0.000 1.027 561 V CB -0.499 31.325 31.823 0.001 0.000 0.646 561 V HN 0.505 nan 8.190 nan 0.000 0.447 562 E N 0.076 120.285 120.200 0.015 0.000 2.118 562 E HA -0.209 4.135 4.350 -0.011 0.000 0.195 562 E C 1.996 178.611 176.600 0.024 0.000 0.992 562 E CA 1.327 57.739 56.400 0.020 0.000 0.804 562 E CB -0.193 29.522 29.700 0.026 0.000 0.741 562 E HN 0.589 nan 8.360 nan 0.000 0.458 563 A N 0.497 123.335 122.820 0.030 0.000 2.238 563 A HA 0.020 4.334 4.320 -0.011 0.000 0.208 563 A C 0.351 177.950 177.584 0.025 0.000 1.177 563 A CA 0.409 52.467 52.037 0.033 0.000 0.804 563 A CB -0.208 18.822 19.000 0.051 0.000 0.823 563 A HN 0.274 nan 8.150 nan 0.000 0.482 564 K N -0.366 120.045 120.400 0.018 0.000 3.150 564 K HA -0.154 4.159 4.320 -0.011 0.000 0.267 564 K C -0.424 176.183 176.600 0.012 0.000 1.028 564 K CA 0.783 57.077 56.287 0.012 0.000 0.753 564 K CB -1.193 31.314 32.500 0.011 0.000 1.288 564 K HN 0.601 nan 8.250 nan 0.000 0.473 565 Q N 0.680 120.487 119.800 0.012 0.000 2.195 565 Q HA 0.251 4.584 4.340 -0.011 0.000 0.250 565 Q C 0.261 176.258 176.000 -0.005 0.000 0.988 565 Q CA -0.598 55.213 55.803 0.013 0.000 0.911 565 Q CB 0.839 29.594 28.738 0.028 0.000 1.258 565 Q HN 0.091 nan 8.270 nan 0.000 0.475 566 E N 1.103 121.300 120.200 -0.005 0.000 2.324 566 E HA 0.127 4.471 4.350 -0.011 0.000 0.271 566 E C -0.845 175.717 176.600 -0.063 0.000 1.028 566 E CA -0.040 56.345 56.400 -0.024 0.000 0.890 566 E CB 0.820 30.515 29.700 -0.007 0.000 1.004 566 E HN 0.182 nan 8.360 nan 0.000 0.431 567 V N 7.081 126.938 119.914 -0.095 0.000 2.350 567 V HA 0.181 4.294 4.120 -0.011 0.000 0.276 567 V C -2.015 173.932 176.094 -0.246 0.000 1.028 567 V CA -1.826 60.373 62.300 -0.168 0.000 0.860 567 V CB 1.260 33.004 31.823 -0.132 0.000 0.990 567 V HN 0.515 nan 8.190 nan 0.000 0.453 568 P HA 0.111 nan 4.420 nan 0.000 0.265 568 P C 0.879 177.831 177.300 -0.581 0.000 1.193 568 P CA 0.296 63.036 63.100 -0.601 0.000 0.765 568 P CB 0.689 31.625 31.700 -1.273 0.000 0.823 569 S N 1.985 117.481 115.700 -0.340 0.000 2.382 569 S HA -0.104 4.359 4.470 -0.011 0.000 0.228 569 S C 1.421 175.933 174.600 -0.146 0.000 1.027 569 S CA 0.812 58.908 58.200 -0.174 0.000 0.991 569 S CB -0.507 62.663 63.200 -0.050 0.000 0.823 569 S HN 0.706 nan 8.310 nan 0.000 0.469 570 W N 0.789 122.044 121.300 -0.077 0.000 2.525 570 W HA 0.089 4.742 4.660 -0.012 0.000 0.259 570 W C 1.480 177.922 176.519 -0.127 0.000 1.253 570 W CA 0.081 57.354 57.345 -0.119 0.000 1.262 570 W CB -0.728 28.625 29.460 -0.178 0.000 1.122 570 W HN 0.256 nan 8.180 nan 0.000 0.607 571 L N 2.235 123.122 121.223 -0.559 0.000 2.102 571 L HA -0.078 4.256 4.340 -0.011 0.000 0.202 571 L C 2.727 179.462 176.870 -0.227 0.000 1.076 571 L CA 2.373 56.899 54.840 -0.523 0.000 0.761 571 L CB -0.744 40.745 42.059 -0.949 0.000 0.921 571 L HN -0.015 nan 8.230 nan 0.000 0.444 572 E N -0.919 119.173 120.200 -0.180 0.000 2.118 572 E HA -0.235 4.108 4.350 -0.011 0.000 0.195 572 E C 1.672 178.341 176.600 0.115 0.000 0.992 572 E CA 1.373 57.774 56.400 0.001 0.000 0.804 572 E CB -0.596 29.133 29.700 0.048 0.000 0.741 572 E HN 0.473 nan 8.360 nan 0.000 0.458 573 N N 1.186 119.927 118.700 0.070 0.000 2.043 573 N HA -0.139 4.594 4.740 -0.011 0.000 0.193 573 N C 1.859 177.427 175.510 0.096 0.000 1.037 573 N CA 1.585 54.700 53.050 0.108 0.000 0.851 573 N CB -0.332 38.200 38.487 0.075 0.000 1.027 573 N HN 0.217 nan 8.380 nan 0.000 0.422 574 M N 0.500 120.136 119.600 0.060 0.000 2.159 574 M HA -0.069 4.404 4.480 -0.011 0.000 0.263 574 M C 2.115 178.389 176.300 -0.044 0.000 1.063 574 M CA 1.321 56.645 55.300 0.040 0.000 1.110 574 M CB -0.272 32.396 32.600 0.113 0.000 1.374 574 M HN 0.171 nan 8.290 nan 0.000 0.411 575 A N -0.484 122.247 122.820 -0.148 0.000 1.986 575 A HA -0.194 4.120 4.320 -0.011 0.000 0.220 575 A C 1.220 178.439 177.584 -0.607 0.000 1.171 575 A CA 1.602 53.386 52.037 -0.422 0.000 0.640 575 A CB -0.832 17.787 19.000 -0.635 0.000 0.811 575 A HN 0.617 nan 8.150 nan 0.000 0.451 576 Y N -0.837 119.447 120.300 -0.028 0.000 2.555 576 Y HA 0.364 4.907 4.550 -0.011 0.000 0.259 576 Y C 0.494 176.359 175.900 -0.059 0.000 1.179 576 Y CA -0.612 57.476 58.100 -0.020 0.000 1.230 576 Y CB 0.047 38.533 38.460 0.044 0.000 1.146 576 Y HN 0.291 nan 8.280 nan 0.000 0.526 577 E N 0.597 120.771 120.200 -0.044 0.000 2.344 577 E HA 0.052 4.396 4.350 -0.011 0.000 0.270 577 E C 0.341 176.764 176.600 -0.294 0.000 1.021 577 E CA 0.494 56.875 56.400 -0.030 0.000 0.887 577 E CB 0.306 30.028 29.700 0.037 0.000 0.997 577 E HN 0.303 nan 8.360 nan 0.000 0.429 578 H N 4.091 123.145 119.070 -0.027 0.000 2.893 578 H HA 0.134 4.683 4.556 -0.012 0.000 0.270 578 H C 0.244 175.414 175.328 -0.263 0.000 1.095 578 H CA 0.097 56.043 56.048 -0.169 0.000 1.186 578 H CB 0.653 30.277 29.762 -0.230 0.000 1.562 578 H HN 0.622 nan 8.280 nan 0.000 0.536 579 H N -1.422 117.743 119.070 0.158 0.000 2.615 579 H HA -0.005 4.545 4.556 -0.011 0.000 0.275 579 H C 0.584 175.989 175.328 0.129 0.000 0.981 579 H CA -0.111 56.016 56.048 0.132 0.000 1.252 579 H CB 0.661 30.496 29.762 0.121 0.000 1.447 579 H HN 0.211 nan 8.280 nan 0.000 0.498 580 Y N 0.000 120.381 120.300 0.136 0.000 2.660 580 Y HA 0.000 4.543 4.550 -0.011 0.000 0.201 580 Y CA 0.000 58.150 58.100 0.083 0.000 1.940 580 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758