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 3gvp_1_B DATA FIRST_RESID -2 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXKQQ KNSKGSSDFC VKNIKQAEFG DATA SEQUENCE RREIEIAEQE MPALMALRKR AQGEKPLAGA KIVGCTHITA QTAVLMETLG DATA SEQUENCE ALGAQCRWAA CNIYSTLNEV AAALAESGFP VFAWKGESED DFWWCIDRCV DATA SEQUENCE NVEGWQPNMI LDDGGDLTHW IYKKYPNMFK KIKGIVEESV TGVHRLYQLX DATA SEQUENCE XAGKLCVPAM NVNDSVTKQK FDNLYCCRES ILDGLKRTTD MMFGGKQVVV DATA SEQUENCE CGYGEVGKGC CAALKAMGSI VYVTEIDPIC ALQACMDGFR LVKLNEVIRQ DATA SEQUENCE VDIVITCTGN KNVVTREHLD RMKNSCIVCN MGHSNTEIDV ASLRTPELTW DATA SEQUENCE ERVRSQVDHV IWPDGKRIVL LAEGRLLNLS CSTVPTFVLS ITATTQALAL DATA SEQUENCE IELYNAPEGR YKQDVYLLPK KMDEYVASLH LPTFDAHLTE LTDEQAKYLG DATA SEQUENCE LNKNGPFKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.523 174.600 -0.129 0.000 1.055 -2 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 -2 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 176 Q N 1.966 121.719 119.800 -0.078 0.000 3.150 176 Q HA 0.313 4.654 4.340 0.000 0.000 0.297 176 Q C -0.865 175.103 176.000 -0.054 0.000 1.382 176 Q CA 0.136 55.901 55.803 -0.062 0.000 1.059 176 Q CB 0.293 29.005 28.738 -0.043 0.000 1.559 176 Q HN 0.651 nan 8.270 nan 0.000 0.548 177 Q N 0.562 120.311 119.800 -0.085 0.000 2.389 177 Q HA 0.537 4.877 4.340 0.000 0.000 0.277 177 Q C -0.956 175.038 176.000 -0.011 0.000 1.082 177 Q CA -0.600 55.204 55.803 0.002 0.000 0.810 177 Q CB 2.647 31.455 28.738 0.115 0.000 1.374 177 Q HN 0.106 nan 8.270 nan 0.000 0.422 178 K N 1.277 121.767 120.400 0.151 0.000 2.375 178 K HA 0.354 4.675 4.320 0.000 0.000 0.249 178 K C -0.711 176.075 176.600 0.309 0.000 0.942 178 K CA -0.903 55.511 56.287 0.211 0.000 0.806 178 K CB 1.391 33.944 32.500 0.088 0.000 1.227 178 K HN 0.618 nan 8.250 nan 0.000 0.430 179 N N -0.513 118.383 118.700 0.327 0.000 2.405 179 N HA 0.003 4.743 4.740 0.000 0.000 0.269 179 N C 0.754 176.306 175.510 0.069 0.000 1.249 179 N CA -0.283 52.834 53.050 0.113 0.000 0.974 179 N CB 0.417 38.900 38.487 -0.007 0.000 1.204 179 N HN 0.510 nan 8.380 nan 0.000 0.565 180 S N -0.950 114.763 115.700 0.022 0.000 2.419 180 S HA -0.137 4.333 4.470 0.000 0.000 0.235 180 S C 1.118 175.728 174.600 0.018 0.000 1.019 180 S CA 0.875 59.085 58.200 0.016 0.000 0.982 180 S CB -0.335 62.865 63.200 0.000 0.000 0.789 180 S HN 0.539 nan 8.310 nan 0.000 0.490 181 K N 1.098 121.510 120.400 0.019 0.000 2.487 181 K HA 0.348 4.668 4.320 0.000 0.000 0.192 181 K C 1.418 178.037 176.600 0.031 0.000 1.027 181 K CA 0.546 56.844 56.287 0.018 0.000 1.054 181 K CB -0.558 31.947 32.500 0.008 0.000 0.824 181 K HN 0.561 nan 8.250 nan 0.000 0.510 182 G N -0.132 108.696 108.800 0.047 0.000 2.205 182 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 182 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 182 G C 0.334 175.268 174.900 0.058 0.000 0.980 182 G CA 0.516 45.643 45.100 0.046 0.000 0.632 182 G HN 0.404 nan 8.290 nan 0.000 0.533 183 S N 0.229 115.982 115.700 0.087 0.000 2.576 183 S HA 0.557 5.027 4.470 0.000 0.000 0.276 183 S C 1.354 176.028 174.600 0.123 0.000 1.339 183 S CA 0.986 59.246 58.200 0.099 0.000 1.039 183 S CB 1.070 64.344 63.200 0.123 0.000 0.902 183 S HN 1.579 nan 8.310 nan 0.000 0.516 184 S N 1.704 117.369 115.700 -0.059 0.000 2.846 184 S HA 0.182 4.652 4.470 0.000 0.000 0.249 184 S C -0.284 174.025 174.600 -0.484 0.000 1.028 184 S CA -0.482 57.464 58.200 -0.423 0.000 1.043 184 S CB 0.028 63.065 63.200 -0.272 0.000 0.990 184 S HN 0.698 nan 8.310 nan 0.000 0.564 185 D N 2.098 122.418 120.400 -0.133 0.000 2.608 185 D HA 0.420 5.060 4.640 0.000 0.000 0.224 185 D C -0.361 175.951 176.300 0.020 0.000 1.123 185 D CA -0.146 53.855 54.000 0.003 0.000 1.030 185 D CB -0.960 39.871 40.800 0.053 0.000 1.093 185 D HN 0.499 nan 8.370 nan 0.000 0.497 186 F N -0.442 119.358 119.950 -0.249 0.000 2.878 186 F HA 0.378 4.905 4.527 0.000 0.000 0.322 186 F C -1.780 173.752 175.800 -0.447 0.000 1.154 186 F CA -1.700 55.835 58.000 -0.774 0.000 0.896 186 F CB 0.659 39.418 39.000 -0.403 0.000 1.313 186 F HN -0.004 nan 8.300 nan 0.000 0.451 187 C N 3.418 122.614 119.300 -0.174 0.000 2.892 187 C HA 0.801 5.261 4.460 0.000 0.000 0.360 187 C C -0.992 174.233 174.990 0.392 0.000 1.054 187 C CA 0.052 59.240 59.018 0.284 0.000 1.326 187 C CB -0.059 28.102 27.740 0.702 0.000 1.806 187 C HN 1.313 nan 8.230 nan 0.000 0.490 188 V N 3.775 123.883 119.914 0.324 0.000 3.074 188 V HA 0.727 4.848 4.120 0.000 0.000 0.314 188 V C 0.897 177.032 176.094 0.068 0.000 1.117 188 V CA -0.613 61.832 62.300 0.242 0.000 1.014 188 V CB 1.818 33.735 31.823 0.156 0.000 1.057 188 V HN 0.656 nan 8.190 nan 0.000 0.438 189 K N 1.555 121.986 120.400 0.051 0.000 2.002 189 K HA -0.010 4.310 4.320 0.000 0.000 0.209 189 K C 0.731 177.316 176.600 -0.025 0.000 1.048 189 K CA 2.211 58.462 56.287 -0.061 0.000 0.930 189 K CB -0.191 32.324 32.500 0.026 0.000 0.714 189 K HN 0.949 nan 8.250 nan 0.000 0.438 190 N N -0.270 118.447 118.700 0.028 0.000 2.664 190 N HA 0.061 4.801 4.740 0.000 0.000 0.268 190 N C -0.270 175.261 175.510 0.036 0.000 1.222 190 N CA -0.239 52.829 53.050 0.030 0.000 0.805 190 N CB 0.427 38.930 38.487 0.028 0.000 1.399 190 N HN 0.040 nan 8.380 nan 0.000 0.547 191 I N 2.679 123.278 120.570 0.048 0.000 2.502 191 I HA -0.150 4.020 4.170 0.000 0.000 0.258 191 I C 1.567 177.684 176.117 -0.001 0.000 1.172 191 I CA 1.487 62.792 61.300 0.008 0.000 1.430 191 I CB 0.224 38.258 38.000 0.056 0.000 1.086 191 I HN 0.434 nan 8.210 nan 0.000 0.440 192 K N -0.029 120.384 120.400 0.021 0.000 2.439 192 K HA -0.074 4.247 4.320 0.000 0.000 0.197 192 K C 1.658 178.282 176.600 0.040 0.000 1.041 192 K CA 0.641 56.942 56.287 0.023 0.000 0.970 192 K CB -0.231 32.283 32.500 0.023 0.000 0.773 192 K HN 0.562 nan 8.250 nan 0.000 0.479 193 Q N 0.302 120.135 119.800 0.054 0.000 2.515 193 Q HA 0.038 4.378 4.340 0.000 0.000 0.212 193 Q C 1.826 177.870 176.000 0.074 0.000 0.970 193 Q CA 0.389 56.256 55.803 0.106 0.000 0.941 193 Q CB -0.067 28.742 28.738 0.120 0.000 0.998 193 Q HN 0.278 nan 8.270 nan 0.000 0.518 194 A N 1.224 124.053 122.820 0.015 0.000 1.908 194 A HA -0.272 4.048 4.320 0.000 0.000 0.218 194 A C 1.905 179.485 177.584 -0.007 0.000 1.181 194 A CA 1.704 53.724 52.037 -0.029 0.000 0.627 194 A CB -0.292 18.674 19.000 -0.057 0.000 0.818 194 A HN 0.401 nan 8.150 nan 0.000 0.445 195 E N -1.450 118.772 120.200 0.037 0.000 2.072 195 E HA -0.146 4.204 4.350 0.000 0.000 0.190 195 E C 1.715 178.378 176.600 0.106 0.000 0.982 195 E CA 1.125 57.555 56.400 0.050 0.000 0.803 195 E CB -0.259 29.471 29.700 0.050 0.000 0.755 195 E HN 0.563 nan 8.360 nan 0.000 0.453 196 F N 0.823 120.758 119.950 -0.024 0.000 2.134 196 F HA -0.021 4.507 4.527 0.000 0.000 0.299 196 F C 1.905 177.689 175.800 -0.026 0.000 1.097 196 F CA 1.906 59.893 58.000 -0.021 0.000 1.264 196 F CB -0.919 38.072 39.000 -0.016 0.000 1.001 196 F HN 0.053 nan 8.300 nan 0.000 0.479 197 G N -0.096 108.562 108.800 -0.238 0.000 2.422 197 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 197 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 197 G C 1.740 176.507 174.900 -0.222 0.000 1.146 197 G CA 0.829 45.721 45.100 -0.345 0.000 0.769 197 G HN 0.349 nan 8.290 nan 0.000 0.547 198 R N 0.752 121.180 120.500 -0.121 0.000 2.092 198 R HA 0.103 4.443 4.340 0.000 0.000 0.231 198 R C 2.524 178.781 176.300 -0.072 0.000 1.119 198 R CA 1.118 57.166 56.100 -0.087 0.000 0.970 198 R CB -0.549 29.722 30.300 -0.049 0.000 0.864 198 R HN 0.326 nan 8.270 nan 0.000 0.440 199 R N 0.288 120.761 120.500 -0.045 0.000 2.073 199 R HA -0.080 4.260 4.340 0.000 0.000 0.234 199 R C 2.152 178.417 176.300 -0.058 0.000 1.134 199 R CA 1.800 57.891 56.100 -0.015 0.000 0.952 199 R CB -0.265 30.079 30.300 0.073 0.000 0.850 199 R HN 0.396 nan 8.270 nan 0.000 0.433 200 E N 0.494 120.607 120.200 -0.146 0.000 2.153 200 E HA -0.175 4.175 4.350 0.000 0.000 0.194 200 E C 2.057 178.578 176.600 -0.131 0.000 0.988 200 E CA 1.006 57.308 56.400 -0.163 0.000 0.811 200 E CB -0.076 29.448 29.700 -0.292 0.000 0.746 200 E HN 0.395 nan 8.360 nan 0.000 0.466 201 I N 1.132 121.619 120.570 -0.138 0.000 2.252 201 I HA -0.241 3.929 4.170 0.000 0.000 0.245 201 I C 2.287 178.350 176.117 -0.090 0.000 1.102 201 I CA 1.118 62.344 61.300 -0.123 0.000 1.385 201 I CB -0.252 37.667 38.000 -0.134 0.000 1.064 201 I HN 0.062 nan 8.210 nan 0.000 0.414 202 E N 0.778 120.935 120.200 -0.071 0.000 2.085 202 E HA -0.232 4.118 4.350 0.000 0.000 0.194 202 E C 2.223 178.796 176.600 -0.045 0.000 0.994 202 E CA 1.239 57.609 56.400 -0.050 0.000 0.801 202 E CB 0.032 29.711 29.700 -0.034 0.000 0.743 202 E HN 0.328 nan 8.360 nan 0.000 0.453 203 I N 1.028 121.572 120.570 -0.043 0.000 2.163 203 I HA -0.259 3.912 4.170 0.000 0.000 0.243 203 I C 2.467 178.559 176.117 -0.043 0.000 1.085 203 I CA 1.358 62.638 61.300 -0.035 0.000 1.347 203 I CB -1.589 36.395 38.000 -0.028 0.000 1.044 203 I HN 0.042 nan 8.210 nan 0.000 0.408 204 A N 0.283 123.068 122.820 -0.058 0.000 1.933 204 A HA -0.216 4.104 4.320 0.000 0.000 0.218 204 A C 2.245 179.790 177.584 -0.064 0.000 1.175 204 A CA 1.605 53.604 52.037 -0.063 0.000 0.628 204 A CB -0.665 18.286 19.000 -0.081 0.000 0.814 204 A HN 0.507 nan 8.150 nan 0.000 0.444 205 E N -0.422 119.738 120.200 -0.067 0.000 2.085 205 E HA -0.256 4.094 4.350 0.000 0.000 0.194 205 E C 2.216 178.782 176.600 -0.056 0.000 0.994 205 E CA 1.563 57.924 56.400 -0.065 0.000 0.801 205 E CB -0.200 29.464 29.700 -0.059 0.000 0.743 205 E HN 0.763 nan 8.360 nan 0.000 0.453 206 Q N 0.255 120.028 119.800 -0.045 0.000 2.230 206 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 206 Q C 1.416 177.395 176.000 -0.036 0.000 0.963 206 Q CA 0.790 56.571 55.803 -0.038 0.000 0.866 206 Q CB 0.178 28.899 28.738 -0.028 0.000 0.931 206 Q HN 0.308 nan 8.270 nan 0.000 0.452 207 E N -0.195 119.985 120.200 -0.035 0.000 2.478 207 E HA 0.044 4.395 4.350 0.000 0.000 0.194 207 E C 0.150 176.730 176.600 -0.034 0.000 1.045 207 E CA 0.266 56.652 56.400 -0.024 0.000 0.868 207 E CB 0.350 30.041 29.700 -0.014 0.000 0.885 207 E HN 0.308 nan 8.360 nan 0.000 0.505 208 M N 1.230 120.792 119.600 -0.063 0.000 3.074 208 M HA 0.173 4.653 4.480 0.000 0.000 0.252 208 M C -2.029 174.194 176.300 -0.128 0.000 1.181 208 M CA -1.424 53.817 55.300 -0.099 0.000 0.771 208 M CB 1.103 33.642 32.600 -0.101 0.000 1.375 208 M HN -0.136 nan 8.290 nan 0.000 0.512 209 P HA -0.145 nan 4.420 nan 0.000 0.218 209 P C 1.173 178.359 177.300 -0.190 0.000 1.148 209 P CA 1.502 64.525 63.100 -0.127 0.000 0.822 209 P CB 0.216 31.856 31.700 -0.099 0.000 0.784 210 A N -0.447 122.184 122.820 -0.315 0.000 1.968 210 A HA -0.101 4.219 4.320 0.000 0.000 0.217 210 A C 2.174 179.551 177.584 -0.345 0.000 1.169 210 A CA 1.036 52.794 52.037 -0.464 0.000 0.638 210 A CB -1.412 16.937 19.000 -1.085 0.000 0.812 210 A HN 0.153 nan 8.150 nan 0.000 0.446 211 L N -0.892 120.172 121.223 -0.265 0.000 2.109 211 L HA -0.045 4.295 4.340 0.000 0.000 0.207 211 L C 2.261 179.056 176.870 -0.125 0.000 1.086 211 L CA 1.650 56.388 54.840 -0.170 0.000 0.760 211 L CB -0.510 41.470 42.059 -0.131 0.000 0.910 211 L HN 0.261 nan 8.230 nan 0.000 0.437 212 M N -0.716 118.814 119.600 -0.117 0.000 2.159 212 M HA -0.104 4.376 4.480 0.000 0.000 0.263 212 M C 2.377 178.635 176.300 -0.071 0.000 1.063 212 M CA 1.632 56.883 55.300 -0.082 0.000 1.110 212 M CB -1.682 30.874 32.600 -0.073 0.000 1.374 212 M HN 0.399 nan 8.290 nan 0.000 0.411 213 A N 0.171 122.934 122.820 -0.095 0.000 1.898 213 A HA -0.129 4.192 4.320 0.000 0.000 0.216 213 A C 2.223 179.777 177.584 -0.050 0.000 1.181 213 A CA 1.240 53.235 52.037 -0.070 0.000 0.620 213 A CB -0.836 18.109 19.000 -0.092 0.000 0.819 213 A HN 0.412 nan 8.150 nan 0.000 0.442 214 L N -0.012 121.157 121.223 -0.091 0.000 2.017 214 L HA -0.117 4.223 4.340 0.000 0.000 0.208 214 L C 2.395 179.265 176.870 0.000 0.000 1.073 214 L CA 2.373 57.182 54.840 -0.051 0.000 0.745 214 L CB -0.737 41.255 42.059 -0.111 0.000 0.894 214 L HN 0.464 nan 8.230 nan 0.000 0.432 215 R N -0.143 120.344 120.500 -0.021 0.000 2.115 215 R HA -0.266 4.074 4.340 0.000 0.000 0.239 215 R C 2.497 178.803 176.300 0.009 0.000 1.133 215 R CA 2.358 58.455 56.100 -0.005 0.000 0.935 215 R CB -0.415 29.872 30.300 -0.021 0.000 0.853 215 R HN 0.441 nan 8.270 nan 0.000 0.433 216 K N 0.152 120.553 120.400 0.002 0.000 2.057 216 K HA -0.233 4.087 4.320 0.000 0.000 0.207 216 K C 2.248 178.864 176.600 0.026 0.000 1.049 216 K CA 1.750 58.043 56.287 0.010 0.000 0.931 216 K CB -0.176 32.325 32.500 0.002 0.000 0.714 216 K HN 0.009 nan 8.250 nan 0.000 0.440 217 R N 0.459 120.983 120.500 0.041 0.000 2.091 217 R HA -0.086 4.255 4.340 0.000 0.000 0.238 217 R C 1.769 178.108 176.300 0.064 0.000 1.136 217 R CA 1.955 58.094 56.100 0.065 0.000 0.959 217 R CB -0.455 29.915 30.300 0.116 0.000 0.856 217 R HN 0.293 nan 8.270 nan 0.000 0.437 218 A N 0.174 123.035 122.820 0.067 0.000 2.169 218 A HA 0.016 4.336 4.320 0.000 0.000 0.210 218 A C 1.846 179.461 177.584 0.051 0.000 1.168 218 A CA 0.423 52.501 52.037 0.069 0.000 0.813 218 A CB -0.266 18.788 19.000 0.089 0.000 0.861 218 A HN 0.607 nan 8.150 nan 0.000 0.481 219 Q N -0.471 119.352 119.800 0.039 0.000 2.119 219 Q HA -0.036 4.304 4.340 0.000 0.000 0.201 219 Q C 1.835 177.853 176.000 0.030 0.000 0.972 219 Q CA 1.522 57.344 55.803 0.032 0.000 0.847 219 Q CB -0.819 27.933 28.738 0.023 0.000 0.903 219 Q HN 0.349 nan 8.270 nan 0.000 0.433 220 G N 1.720 110.537 108.800 0.027 0.000 2.469 220 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 220 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 220 G C 1.301 176.217 174.900 0.026 0.000 1.150 220 G CA 0.851 45.965 45.100 0.024 0.000 0.763 220 G HN 0.312 nan 8.290 nan 0.000 0.561 221 E N 0.683 120.902 120.200 0.031 0.000 2.502 221 E HA 0.029 4.379 4.350 0.000 0.000 0.194 221 E C 0.527 177.154 176.600 0.044 0.000 1.062 221 E CA -0.008 56.412 56.400 0.034 0.000 0.867 221 E CB -0.005 29.716 29.700 0.035 0.000 0.888 221 E HN 0.255 nan 8.360 nan 0.000 0.510 222 K N 0.946 121.372 120.400 0.044 0.000 3.540 222 K HA -0.162 4.158 4.320 0.000 0.000 0.274 222 K C -1.772 174.872 176.600 0.073 0.000 0.890 222 K CA 0.563 56.880 56.287 0.050 0.000 0.701 222 K CB -1.056 31.469 32.500 0.043 0.000 1.523 222 K HN 0.280 nan 8.250 nan 0.000 0.450 223 P HA -0.096 nan 4.420 nan 0.000 0.239 223 P C 0.721 178.127 177.300 0.175 0.000 1.184 223 P CA 0.755 63.928 63.100 0.123 0.000 0.760 223 P CB 0.245 32.009 31.700 0.107 0.000 0.884 224 L N -1.192 120.080 121.223 0.081 0.000 3.014 224 L HA 0.356 4.696 4.340 0.000 0.000 0.263 224 L C 0.843 177.655 176.870 -0.096 0.000 1.207 224 L CA -0.670 54.124 54.840 -0.076 0.000 1.017 224 L CB 0.038 42.030 42.059 -0.111 0.000 1.360 224 L HN -0.189 nan 8.230 nan 0.000 0.560 225 A N 0.296 123.152 122.820 0.060 0.000 2.548 225 A HA 0.394 4.714 4.320 0.000 0.000 0.247 225 A C 1.474 179.132 177.584 0.123 0.000 1.067 225 A CA 0.944 53.023 52.037 0.070 0.000 0.757 225 A CB -0.261 18.790 19.000 0.086 0.000 0.996 225 A HN 0.665 nan 8.150 nan 0.000 0.504 226 G N 1.093 109.925 108.800 0.054 0.000 2.199 226 G HA2 0.119 4.079 3.960 0.000 0.000 0.254 226 G HA3 0.119 4.079 3.960 0.000 0.000 0.254 226 G C 0.603 175.479 174.900 -0.040 0.000 0.982 226 G CA 0.419 45.570 45.100 0.085 0.000 0.632 226 G HN 2.230 nan 8.290 nan 0.000 0.529 227 A N 0.143 122.736 122.820 -0.378 0.000 2.450 227 A HA 0.635 4.955 4.320 0.000 0.000 0.255 227 A C 0.450 177.908 177.584 -0.209 0.000 1.096 227 A CA 0.577 52.247 52.037 -0.612 0.000 0.778 227 A CB 0.320 18.843 19.000 -0.795 0.000 1.031 227 A HN 0.403 nan 8.150 nan 0.000 0.494 228 K N 2.895 123.184 120.400 -0.185 0.000 2.621 228 K HA 0.434 4.754 4.320 0.000 0.000 0.233 228 K C -1.390 175.212 176.600 0.002 0.000 0.972 228 K CA 0.133 56.338 56.287 -0.136 0.000 0.988 228 K CB 1.271 33.346 32.500 -0.708 0.000 1.187 228 K HN 0.685 nan 8.250 nan 0.000 0.471 229 I N 3.252 123.968 120.570 0.243 0.000 2.359 229 I HA 0.256 4.426 4.170 0.000 0.000 0.294 229 I C 0.073 176.347 176.117 0.263 0.000 0.987 229 I CA -1.273 60.141 61.300 0.191 0.000 1.225 229 I CB 1.585 39.702 38.000 0.196 0.000 1.366 229 I HN 0.160 nan 8.210 nan 0.000 0.466 230 V N 2.633 122.601 119.914 0.091 0.000 2.417 230 V HA 0.934 5.054 4.120 0.000 0.000 0.291 230 V C 0.125 175.980 176.094 -0.399 0.000 1.024 230 V CA -0.360 61.914 62.300 -0.042 0.000 0.861 230 V CB 1.047 32.895 31.823 0.042 0.000 0.985 230 V HN 0.831 nan 8.190 nan 0.000 0.436 231 G N 1.679 109.913 108.800 -0.944 0.000 2.542 231 G HA2 0.563 4.523 3.960 0.000 0.000 0.311 231 G HA3 0.563 4.523 3.960 0.000 0.000 0.311 231 G C -1.132 172.968 174.900 -1.334 0.000 1.298 231 G CA -0.586 43.517 45.100 -1.662 0.000 0.973 231 G HN 1.172 nan 8.290 nan 0.000 0.487 232 C N 2.994 121.854 119.300 -0.733 0.000 2.534 232 C HA 0.874 5.335 4.460 0.000 0.000 0.309 232 C C 0.340 175.230 174.990 -0.166 0.000 1.072 232 C CA 0.179 58.961 59.018 -0.394 0.000 1.441 232 C CB -0.684 26.902 27.740 -0.255 0.000 1.906 232 C HN 1.137 nan 8.230 nan 0.000 0.429 233 T N 1.507 116.072 114.554 0.018 0.000 2.681 233 T HA 0.526 4.876 4.350 0.000 0.000 0.296 233 T C -0.782 173.942 174.700 0.039 0.000 1.157 233 T CA -0.495 61.660 62.100 0.093 0.000 1.025 233 T CB 0.805 69.869 68.868 0.326 0.000 1.441 233 T HN 0.621 nan 8.240 nan 0.000 0.504 234 H N 0.747 119.901 119.070 0.141 0.000 2.764 234 H HA 0.260 4.817 4.556 0.000 0.000 0.341 234 H C -0.091 175.282 175.328 0.075 0.000 1.072 234 H CA -0.305 55.797 56.048 0.091 0.000 1.444 234 H CB 0.561 30.358 29.762 0.058 0.000 1.458 234 H HN 0.363 nan 8.280 nan 0.000 0.572 235 I N 4.659 125.320 120.570 0.152 0.000 2.243 235 I HA 0.018 4.188 4.170 0.000 0.000 0.289 235 I C 1.093 177.215 176.117 0.008 0.000 1.140 235 I CA -0.142 61.186 61.300 0.047 0.000 1.289 235 I CB -1.000 37.028 38.000 0.046 0.000 1.498 235 I HN 0.460 nan 8.210 nan 0.000 0.561 236 T N -0.037 114.506 114.554 -0.018 0.000 2.927 236 T HA 0.682 5.033 4.350 0.000 0.000 0.286 236 T C 1.274 175.909 174.700 -0.108 0.000 1.040 236 T CA -0.208 61.863 62.100 -0.047 0.000 1.010 236 T CB 2.220 71.075 68.868 -0.021 0.000 1.177 236 T HN 0.284 nan 8.240 nan 0.000 0.546 237 A N 0.104 122.857 122.820 -0.112 0.000 1.933 237 A HA -0.075 4.245 4.320 0.000 0.000 0.218 237 A C 2.271 179.774 177.584 -0.134 0.000 1.175 237 A CA 1.659 53.614 52.037 -0.137 0.000 0.628 237 A CB -1.117 17.808 19.000 -0.125 0.000 0.814 237 A HN 0.826 nan 8.150 nan 0.000 0.444 238 Q N -0.831 118.907 119.800 -0.104 0.000 2.079 238 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 238 Q C 2.149 178.075 176.000 -0.122 0.000 0.974 238 Q CA 2.012 57.757 55.803 -0.097 0.000 0.840 238 Q CB -0.697 28.002 28.738 -0.065 0.000 0.898 238 Q HN 0.605 nan 8.270 nan 0.000 0.430 239 T N 0.601 115.081 114.554 -0.124 0.000 2.788 239 T HA -0.158 4.192 4.350 0.000 0.000 0.268 239 T C 1.845 176.343 174.700 -0.336 0.000 1.044 239 T CA 1.181 63.174 62.100 -0.177 0.000 1.139 239 T CB -0.408 68.382 68.868 -0.130 0.000 0.867 239 T HN 0.421 nan 8.240 nan 0.000 0.454 240 A N 0.991 123.612 122.820 -0.332 0.000 1.940 240 A HA -0.069 4.251 4.320 0.000 0.000 0.219 240 A C 2.551 179.932 177.584 -0.338 0.000 1.176 240 A CA 1.401 53.188 52.037 -0.416 0.000 0.631 240 A CB -0.960 17.842 19.000 -0.331 0.000 0.814 240 A HN 0.382 nan 8.150 nan 0.000 0.446 241 V N -0.288 119.489 119.914 -0.229 0.000 2.407 241 V HA -0.220 3.900 4.120 0.000 0.000 0.248 241 V C 2.461 178.455 176.094 -0.166 0.000 1.055 241 V CA 1.830 64.028 62.300 -0.170 0.000 1.049 241 V CB -0.829 30.918 31.823 -0.127 0.000 0.662 241 V HN 0.599 nan 8.190 nan 0.000 0.455 242 L N -0.279 120.834 121.223 -0.184 0.000 2.017 242 L HA -0.153 4.188 4.340 0.000 0.000 0.208 242 L C 2.315 179.063 176.870 -0.205 0.000 1.073 242 L CA 2.043 56.790 54.840 -0.154 0.000 0.745 242 L CB -0.530 41.459 42.059 -0.117 0.000 0.894 242 L HN 0.216 nan 8.230 nan 0.000 0.432 243 M N -0.767 118.584 119.600 -0.415 0.000 2.080 243 M HA -0.241 4.239 4.480 0.000 0.000 0.260 243 M C 2.061 178.233 176.300 -0.212 0.000 1.068 243 M CA 2.077 57.048 55.300 -0.548 0.000 1.109 243 M CB -0.534 31.385 32.600 -1.135 0.000 1.342 243 M HN 0.296 nan 8.290 nan 0.000 0.405 244 E N -0.695 119.387 120.200 -0.197 0.000 2.274 244 E HA -0.100 4.250 4.350 0.000 0.000 0.194 244 E C 1.868 178.486 176.600 0.031 0.000 0.996 244 E CA 1.223 57.647 56.400 0.040 0.000 0.840 244 E CB -0.107 29.588 29.700 -0.007 0.000 0.772 244 E HN 0.510 nan 8.360 nan 0.000 0.491 245 T N 1.551 116.090 114.554 -0.024 0.000 2.770 245 T HA -0.063 4.288 4.350 0.000 0.000 0.263 245 T C 1.987 176.703 174.700 0.025 0.000 1.039 245 T CA 0.616 62.712 62.100 -0.007 0.000 1.142 245 T CB -0.112 68.738 68.868 -0.031 0.000 0.868 245 T HN 0.092 nan 8.240 nan 0.000 0.435 246 L N 0.840 122.085 121.223 0.037 0.000 2.012 246 L HA -0.072 4.269 4.340 0.000 0.000 0.210 246 L C 3.047 179.969 176.870 0.087 0.000 1.073 246 L CA 1.578 56.462 54.840 0.073 0.000 0.748 246 L CB -1.294 40.836 42.059 0.118 0.000 0.891 246 L HN 0.360 nan 8.230 nan 0.000 0.431 247 G N -0.178 108.701 108.800 0.132 0.000 2.476 247 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 247 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 247 G C 1.749 176.678 174.900 0.048 0.000 1.164 247 G CA 0.962 46.121 45.100 0.098 0.000 0.768 247 G HN 0.493 nan 8.290 nan 0.000 0.560 248 A N 0.270 123.118 122.820 0.047 0.000 2.019 248 A HA 0.145 4.465 4.320 0.000 0.000 0.219 248 A C 2.247 179.847 177.584 0.027 0.000 1.164 248 A CA 1.060 53.113 52.037 0.027 0.000 0.644 248 A CB -0.255 18.757 19.000 0.021 0.000 0.805 248 A HN 0.376 nan 8.150 nan 0.000 0.449 249 L N -1.727 119.515 121.223 0.032 0.000 2.591 249 L HA 0.200 4.541 4.340 0.000 0.000 0.228 249 L C 1.587 178.473 176.870 0.027 0.000 1.133 249 L CA 0.662 55.522 54.840 0.033 0.000 0.880 249 L CB -0.243 41.840 42.059 0.039 0.000 1.033 249 L HN 0.601 nan 8.230 nan 0.000 0.450 250 G N -0.259 108.554 108.800 0.021 0.000 2.192 250 G HA2 -0.171 3.789 3.960 0.000 0.000 0.193 250 G HA3 -0.171 3.789 3.960 0.000 0.000 0.193 250 G C 0.363 175.264 174.900 0.002 0.000 0.999 250 G CA -0.124 44.984 45.100 0.014 0.000 0.659 250 G HN 0.424 nan 8.290 nan 0.000 0.503 251 A N -0.220 122.604 122.820 0.006 0.000 2.332 251 A HA 0.732 5.052 4.320 0.000 0.000 0.258 251 A C 0.361 177.991 177.584 0.076 0.000 1.087 251 A CA 0.304 52.350 52.037 0.014 0.000 0.802 251 A CB 0.414 19.437 19.000 0.040 0.000 1.042 251 A HN 0.470 nan 8.150 nan 0.000 0.489 252 Q N -0.487 119.402 119.800 0.148 0.000 2.316 252 Q HA 0.523 4.863 4.340 0.000 0.000 0.264 252 Q C -1.447 174.783 176.000 0.382 0.000 0.987 252 Q CA -0.447 55.499 55.803 0.237 0.000 0.852 252 Q CB 1.950 30.920 28.738 0.388 0.000 1.287 252 Q HN 0.748 nan 8.270 nan 0.000 0.448 253 C N 1.851 121.335 119.300 0.305 0.000 2.563 253 C HA 0.653 5.113 4.460 0.000 0.000 0.314 253 C C -0.330 174.844 174.990 0.308 0.000 1.199 253 C CA -0.844 58.441 59.018 0.445 0.000 1.564 253 C CB 1.481 29.614 27.740 0.655 0.000 2.173 253 C HN 0.824 nan 8.230 nan 0.000 0.485 254 R N 0.939 121.617 120.500 0.296 0.000 2.807 254 R HA 0.605 4.945 4.340 0.000 0.000 0.276 254 R C -1.518 174.998 176.300 0.359 0.000 0.979 254 R CA -0.523 55.711 56.100 0.223 0.000 0.928 254 R CB 2.236 32.515 30.300 -0.036 0.000 1.191 254 R HN 0.723 nan 8.270 nan 0.000 0.471 255 W N 0.405 121.771 121.300 0.111 0.000 3.217 255 W HA 0.628 5.288 4.660 0.000 0.000 0.323 255 W C -1.568 175.000 176.519 0.082 0.000 1.216 255 W CA -0.353 57.031 57.345 0.066 0.000 1.194 255 W CB 2.470 31.937 29.460 0.012 0.000 1.397 255 W HN 0.698 nan 8.180 nan 0.000 0.537 256 A N 1.677 124.523 122.820 0.042 0.000 2.527 256 A HA 0.843 5.163 4.320 0.000 0.000 0.293 256 A C -1.066 176.518 177.584 -0.001 0.000 1.117 256 A CA -0.540 51.509 52.037 0.020 0.000 0.723 256 A CB 1.119 20.009 19.000 -0.184 0.000 1.313 256 A HN 0.804 nan 8.150 nan 0.000 0.411 257 A N -0.467 122.336 122.820 -0.028 0.000 2.388 257 A HA 0.429 4.749 4.320 0.000 0.000 0.257 257 A C 1.111 178.676 177.584 -0.033 0.000 1.095 257 A CA 0.193 52.223 52.037 -0.011 0.000 0.791 257 A CB -0.370 18.621 19.000 -0.015 0.000 1.029 257 A HN 2.084 nan 8.150 nan 0.000 0.489 258 C N 1.255 120.520 119.300 -0.059 0.000 2.697 258 C HA 0.370 4.830 4.460 0.000 0.000 0.267 258 C C 0.438 175.413 174.990 -0.025 0.000 1.278 258 C CA -0.407 58.603 59.018 -0.014 0.000 1.708 258 C CB -1.668 25.966 27.740 -0.176 0.000 1.860 258 C HN 0.792 nan 8.230 nan 0.000 0.589 259 N N 0.783 119.450 118.700 -0.055 0.000 2.367 259 N HA 0.288 5.028 4.740 0.000 0.000 0.278 259 N C 0.303 175.715 175.510 -0.163 0.000 1.117 259 N CA -0.356 52.603 53.050 -0.152 0.000 0.867 259 N CB 1.618 40.106 38.487 0.002 0.000 1.649 259 N HN 0.374 nan 8.380 nan 0.000 0.479 260 I N -0.006 120.329 120.570 -0.393 0.000 3.111 260 I HA 0.066 4.236 4.170 0.000 0.000 0.272 260 I C 0.223 176.085 176.117 -0.425 0.000 1.268 260 I CA 0.707 61.714 61.300 -0.489 0.000 1.467 260 I CB -0.156 37.419 38.000 -0.709 0.000 1.087 260 I HN 0.350 nan 8.210 nan 0.000 0.467 261 Y N 0.996 121.278 120.300 -0.030 0.000 2.483 261 Y HA 0.185 4.735 4.550 0.000 0.000 0.258 261 Y C 2.736 178.660 175.900 0.040 0.000 1.083 261 Y CA 0.346 58.450 58.100 0.007 0.000 1.283 261 Y CB -0.283 38.181 38.460 0.007 0.000 1.178 261 Y HN 0.234 nan 8.280 nan 0.000 0.515 262 S N -1.329 114.496 115.700 0.209 0.000 2.527 262 S HA 0.014 4.484 4.470 0.000 0.000 0.222 262 S C 0.835 175.523 174.600 0.147 0.000 0.985 262 S CA 0.009 58.326 58.200 0.196 0.000 0.921 262 S CB -0.821 62.581 63.200 0.335 0.000 0.772 262 S HN 0.130 nan 8.310 nan 0.000 0.529 263 T N 3.931 118.557 114.554 0.119 0.000 2.867 263 T HA 0.282 4.632 4.350 0.000 0.000 0.297 263 T C -0.409 174.343 174.700 0.086 0.000 0.989 263 T CA -0.126 62.031 62.100 0.095 0.000 1.159 263 T CB 0.203 69.121 68.868 0.084 0.000 0.928 263 T HN 0.102 nan 8.240 nan 0.000 0.538 264 L N 5.505 126.757 121.223 0.048 0.000 2.295 264 L HA 0.250 4.591 4.340 0.000 0.000 0.288 264 L C 1.592 178.472 176.870 0.017 0.000 1.079 264 L CA 0.001 54.852 54.840 0.019 0.000 0.830 264 L CB 0.213 42.249 42.059 -0.038 0.000 1.200 264 L HN 0.498 nan 8.230 nan 0.000 0.438 265 N N 2.117 120.854 118.700 0.062 0.000 2.104 265 N HA -0.199 4.541 4.740 0.000 0.000 0.190 265 N C 1.610 177.133 175.510 0.022 0.000 1.024 265 N CA 1.340 54.440 53.050 0.082 0.000 0.853 265 N CB 0.108 38.668 38.487 0.122 0.000 1.008 265 N HN 0.670 nan 8.380 nan 0.000 0.424 266 E N 1.135 121.325 120.200 -0.017 0.000 2.153 266 E HA -0.100 4.250 4.350 0.000 0.000 0.194 266 E C 1.892 178.396 176.600 -0.160 0.000 0.988 266 E CA 0.902 57.248 56.400 -0.091 0.000 0.811 266 E CB -0.663 28.899 29.700 -0.230 0.000 0.746 266 E HN 0.133 nan 8.360 nan 0.000 0.466 267 V N 2.126 121.940 119.914 -0.167 0.000 2.323 267 V HA -0.155 3.966 4.120 0.000 0.000 0.244 267 V C 2.811 178.818 176.094 -0.146 0.000 1.041 267 V CA 1.719 63.915 62.300 -0.174 0.000 1.025 267 V CB -1.000 30.722 31.823 -0.169 0.000 0.656 267 V HN 0.430 nan 8.190 nan 0.000 0.451 268 A N 0.316 123.082 122.820 -0.090 0.000 1.927 268 A HA -0.245 4.075 4.320 0.000 0.000 0.220 268 A C 2.412 179.933 177.584 -0.105 0.000 1.185 268 A CA 2.565 54.563 52.037 -0.065 0.000 0.639 268 A CB -0.851 18.171 19.000 0.036 0.000 0.820 268 A HN 0.598 nan 8.150 nan 0.000 0.451 269 A N -0.429 122.336 122.820 -0.093 0.000 1.898 269 A HA 0.208 4.528 4.320 0.000 0.000 0.216 269 A C 2.535 180.019 177.584 -0.167 0.000 1.181 269 A CA 2.043 54.003 52.037 -0.129 0.000 0.620 269 A CB -1.072 17.890 19.000 -0.063 0.000 0.819 269 A HN 1.136 nan 8.150 nan 0.000 0.442 270 A N -0.174 122.563 122.820 -0.138 0.000 1.908 270 A HA -0.086 4.235 4.320 0.000 0.000 0.218 270 A C 2.177 179.686 177.584 -0.126 0.000 1.181 270 A CA 1.618 53.579 52.037 -0.128 0.000 0.627 270 A CB -0.646 18.274 19.000 -0.133 0.000 0.818 270 A HN 0.476 nan 8.150 nan 0.000 0.445 271 L N -0.890 120.242 121.223 -0.153 0.000 2.056 271 L HA -0.171 4.169 4.340 0.000 0.000 0.207 271 L C 3.105 179.948 176.870 -0.045 0.000 1.078 271 L CA 1.089 55.863 54.840 -0.111 0.000 0.749 271 L CB -0.555 41.341 42.059 -0.272 0.000 0.901 271 L HN 0.423 nan 8.230 nan 0.000 0.433 272 A N -0.022 122.657 122.820 -0.234 0.000 1.902 272 A HA -0.255 4.065 4.320 0.000 0.000 0.217 272 A C 2.210 179.515 177.584 -0.465 0.000 1.181 272 A CA 1.879 53.611 52.037 -0.507 0.000 0.623 272 A CB -0.512 17.844 19.000 -1.074 0.000 0.818 272 A HN 0.400 nan 8.150 nan 0.000 0.443 273 E N 0.576 120.571 120.200 -0.342 0.000 2.118 273 E HA -0.115 4.235 4.350 0.000 0.000 0.195 273 E C 1.885 178.417 176.600 -0.115 0.000 0.992 273 E CA 1.756 58.033 56.400 -0.204 0.000 0.804 273 E CB -0.439 29.178 29.700 -0.138 0.000 0.741 273 E HN 0.439 nan 8.360 nan 0.000 0.458 274 S N -1.387 114.273 115.700 -0.068 0.000 2.561 274 S HA 0.221 4.691 4.470 0.000 0.000 0.225 274 S C 1.202 175.762 174.600 -0.068 0.000 0.977 274 S CA 0.676 58.864 58.200 -0.019 0.000 0.926 274 S CB 0.275 63.519 63.200 0.072 0.000 0.769 274 S HN 0.590 nan 8.310 nan 0.000 0.533 275 G N 0.603 109.351 108.800 -0.088 0.000 2.154 275 G HA2 -0.192 3.768 3.960 0.000 0.000 0.186 275 G HA3 -0.192 3.768 3.960 0.000 0.000 0.186 275 G C -0.107 174.668 174.900 -0.209 0.000 1.000 275 G CA -0.766 44.245 45.100 -0.148 0.000 0.664 275 G HN 0.393 nan 8.290 nan 0.000 0.513 276 F N 1.617 121.496 119.950 -0.120 0.000 2.445 276 F HA 0.453 4.980 4.527 0.000 0.000 0.359 276 F C -1.730 174.011 175.800 -0.098 0.000 1.101 276 F CA -2.112 55.829 58.000 -0.097 0.000 1.177 276 F CB 1.298 40.230 39.000 -0.113 0.000 1.110 276 F HN -0.161 nan 8.300 nan 0.000 0.522 277 P HA 0.081 nan 4.420 nan 0.000 0.268 277 P C -0.917 176.398 177.300 0.025 0.000 1.282 277 P CA 0.232 63.340 63.100 0.015 0.000 0.880 277 P CB 0.412 32.142 31.700 0.049 0.000 0.971 278 V N 5.210 125.020 119.914 -0.175 0.000 2.604 278 V HA 0.467 4.587 4.120 0.000 0.000 0.305 278 V C -0.407 175.492 176.094 -0.325 0.000 1.043 278 V CA -0.414 61.852 62.300 -0.056 0.000 0.888 278 V CB 1.536 33.364 31.823 0.007 0.000 0.995 278 V HN 0.260 nan 8.190 nan 0.000 0.429 279 F N 3.297 123.366 119.950 0.199 0.000 2.532 279 F HA 0.819 5.346 4.527 0.000 0.000 0.365 279 F C 0.249 176.160 175.800 0.184 0.000 1.112 279 F CA -0.334 57.817 58.000 0.252 0.000 1.082 279 F CB 1.776 40.851 39.000 0.124 0.000 1.319 279 F HN 0.617 nan 8.300 nan 0.000 0.457 280 A N 3.335 126.396 122.820 0.402 0.000 2.560 280 A HA 0.702 5.022 4.320 0.000 0.000 0.300 280 A C -1.996 175.832 177.584 0.408 0.000 1.062 280 A CA -0.813 51.337 52.037 0.188 0.000 0.767 280 A CB 0.465 19.547 19.000 0.137 0.000 1.288 280 A HN 0.822 nan 8.150 nan 0.000 0.396 281 W N 1.360 122.722 121.300 0.102 0.000 3.074 281 W HA 0.735 5.395 4.660 0.000 0.000 0.332 281 W C -0.694 175.869 176.519 0.074 0.000 1.253 281 W CA -0.903 56.490 57.345 0.080 0.000 1.180 281 W CB 0.931 30.436 29.460 0.075 0.000 1.445 281 W HN 0.757 nan 8.180 nan 0.000 0.573 282 K N 1.339 121.908 120.400 0.283 0.000 2.401 282 K HA 0.419 4.739 4.320 0.000 0.000 0.278 282 K C 0.964 177.706 176.600 0.236 0.000 1.018 282 K CA 0.974 57.377 56.287 0.194 0.000 0.981 282 K CB 0.337 32.956 32.500 0.198 0.000 0.933 282 K HN 1.414 nan 8.250 nan 0.000 0.477 283 G N 2.779 111.667 108.800 0.146 0.000 2.225 283 G HA2 -0.260 3.701 3.960 0.000 0.000 0.264 283 G HA3 -0.260 3.701 3.960 0.000 0.000 0.264 283 G C -0.379 174.568 174.900 0.077 0.000 1.060 283 G CA 0.232 45.430 45.100 0.163 0.000 0.833 283 G HN 0.738 nan 8.290 nan 0.000 0.498 284 E N 0.528 120.606 120.200 -0.203 0.000 2.418 284 E HA 0.414 4.764 4.350 0.000 0.000 0.261 284 E C 1.262 177.778 176.600 -0.140 0.000 1.070 284 E CA 0.479 56.703 56.400 -0.293 0.000 0.931 284 E CB 0.549 29.890 29.700 -0.598 0.000 0.954 284 E HN 0.595 nan 8.360 nan 0.000 0.439 285 S N 1.233 116.918 115.700 -0.025 0.000 2.681 285 S HA 0.098 4.568 4.470 0.000 0.000 0.270 285 S C 0.995 175.579 174.600 -0.027 0.000 1.209 285 S CA -0.743 57.450 58.200 -0.011 0.000 0.988 285 S CB 1.467 64.702 63.200 0.059 0.000 1.006 285 S HN 0.571 nan 8.310 nan 0.000 0.558 286 E N 0.783 120.988 120.200 0.008 0.000 2.058 286 E HA -0.153 4.197 4.350 0.000 0.000 0.194 286 E C 1.312 178.047 176.600 0.226 0.000 0.997 286 E CA 1.926 58.365 56.400 0.066 0.000 0.801 286 E CB -0.450 29.332 29.700 0.137 0.000 0.746 286 E HN 0.698 nan 8.360 nan 0.000 0.450 287 D N 0.423 120.959 120.400 0.227 0.000 2.144 287 D HA -0.146 4.494 4.640 0.000 0.000 0.199 287 D C 1.390 177.838 176.300 0.247 0.000 0.984 287 D CA 1.117 55.285 54.000 0.279 0.000 0.834 287 D CB -0.279 40.637 40.800 0.193 0.000 0.955 287 D HN 0.272 nan 8.370 nan 0.000 0.465 288 D N 0.231 120.721 120.400 0.149 0.000 2.097 288 D HA -0.154 4.486 4.640 0.000 0.000 0.195 288 D C 1.911 178.231 176.300 0.032 0.000 0.989 288 D CA 0.408 54.481 54.000 0.122 0.000 0.827 288 D CB -0.581 40.243 40.800 0.039 0.000 0.966 288 D HN 0.176 nan 8.370 nan 0.000 0.456 289 F N 0.608 120.398 119.950 -0.266 0.000 2.043 289 F HA -0.262 4.265 4.527 0.000 0.000 0.297 289 F C 2.106 177.617 175.800 -0.480 0.000 1.118 289 F CA 1.840 59.553 58.000 -0.478 0.000 1.202 289 F CB -0.730 37.864 39.000 -0.678 0.000 0.965 289 F HN -0.001 nan 8.300 nan 0.000 0.482 290 W N -1.271 119.909 121.300 -0.199 0.000 2.402 290 W HA -0.145 4.515 4.660 0.000 0.000 0.286 290 W C 2.300 178.491 176.519 -0.546 0.000 1.221 290 W CA 0.841 57.855 57.345 -0.551 0.000 1.257 290 W CB -1.192 28.070 29.460 -0.330 0.000 1.120 290 W HN 0.292 nan 8.180 nan 0.000 0.551 291 W N 0.346 121.553 121.300 -0.155 0.000 2.338 291 W HA -0.277 4.383 4.660 0.000 0.000 0.304 291 W C 2.204 178.579 176.519 -0.240 0.000 1.212 291 W CA 2.141 59.415 57.345 -0.118 0.000 1.264 291 W CB -0.781 28.692 29.460 0.022 0.000 1.142 291 W HN -0.221 nan 8.180 nan 0.000 0.512 292 C N 0.097 119.351 119.300 -0.076 0.000 2.432 292 C HA -0.185 4.275 4.460 0.000 0.000 0.277 292 C C 2.710 177.396 174.990 -0.507 0.000 1.249 292 C CA 1.198 60.077 59.018 -0.233 0.000 1.725 292 C CB -1.469 26.230 27.740 -0.069 0.000 2.028 292 C HN 0.360 nan 8.230 nan 0.000 0.477 293 I N 1.007 121.205 120.570 -0.619 0.000 2.208 293 I HA -0.241 3.929 4.170 0.000 0.000 0.245 293 I C 2.257 178.046 176.117 -0.546 0.000 1.097 293 I CA 2.158 63.087 61.300 -0.618 0.000 1.363 293 I CB -0.553 36.979 38.000 -0.781 0.000 1.051 293 I HN 0.381 nan 8.210 nan 0.000 0.413 294 D N 0.531 120.556 120.400 -0.625 0.000 2.097 294 D HA -0.167 4.473 4.640 0.000 0.000 0.197 294 D C 2.350 178.399 176.300 -0.419 0.000 0.984 294 D CA 1.110 54.937 54.000 -0.289 0.000 0.826 294 D CB 0.128 40.863 40.800 -0.107 0.000 0.973 294 D HN -0.007 nan 8.370 nan 0.000 0.460 295 R N 0.150 120.162 120.500 -0.813 0.000 2.120 295 R HA -0.107 4.233 4.340 0.000 0.000 0.234 295 R C 2.500 178.221 176.300 -0.965 0.000 1.123 295 R CA 0.729 56.153 56.100 -1.126 0.000 0.975 295 R CB -1.548 27.544 30.300 -2.012 0.000 0.866 295 R HN 0.390 nan 8.270 nan 0.000 0.446 296 C N 0.161 119.045 119.300 -0.694 0.000 2.429 296 C HA -0.022 4.439 4.460 0.000 0.000 0.277 296 C C 2.636 177.542 174.990 -0.139 0.000 1.262 296 C CA 0.648 59.517 59.018 -0.249 0.000 1.733 296 C CB -0.661 26.994 27.740 -0.142 0.000 2.010 296 C HN 0.233 nan 8.230 nan 0.000 0.483 297 V N 1.023 120.855 119.914 -0.138 0.000 2.575 297 V HA 0.074 4.194 4.120 0.000 0.000 0.242 297 V C 0.760 176.800 176.094 -0.090 0.000 1.045 297 V CA 1.422 63.708 62.300 -0.023 0.000 1.065 297 V CB -0.603 31.256 31.823 0.060 0.000 0.717 297 V HN 0.608 nan 8.190 nan 0.000 0.467 298 N N 0.822 119.411 118.700 -0.185 0.000 2.546 298 N HA 0.382 5.122 4.740 0.000 0.000 0.238 298 N C -1.265 174.159 175.510 -0.143 0.000 0.984 298 N CA 0.075 52.983 53.050 -0.237 0.000 0.935 298 N CB 1.467 39.799 38.487 -0.258 0.000 1.122 298 N HN 0.062 nan 8.380 nan 0.000 0.510 299 V N 2.000 121.880 119.914 -0.057 0.000 2.971 299 V HA 0.415 4.535 4.120 0.000 0.000 0.309 299 V C -0.737 175.380 176.094 0.038 0.000 1.130 299 V CA -0.863 61.422 62.300 -0.026 0.000 0.964 299 V CB 2.017 33.813 31.823 -0.046 0.000 1.029 299 V HN 0.601 nan 8.190 nan 0.000 0.427 300 E N 3.233 123.450 120.200 0.029 0.000 2.376 300 E HA 0.317 4.667 4.350 0.000 0.000 0.266 300 E C 0.884 177.537 176.600 0.089 0.000 1.009 300 E CA 1.094 57.521 56.400 0.045 0.000 0.902 300 E CB 0.903 30.620 29.700 0.029 0.000 0.972 300 E HN 1.549 nan 8.360 nan 0.000 0.439 301 G N 4.289 113.143 108.800 0.089 0.000 2.221 301 G HA2 -0.282 3.678 3.960 0.000 0.000 0.265 301 G HA3 -0.282 3.678 3.960 0.000 0.000 0.265 301 G C -0.444 174.579 174.900 0.204 0.000 1.041 301 G CA 0.576 45.740 45.100 0.107 0.000 0.807 301 G HN 0.540 nan 8.290 nan 0.000 0.502 302 W N -0.111 121.175 121.300 -0.024 0.000 3.651 302 W HA 0.578 5.238 4.660 0.000 0.000 0.322 302 W C -0.659 175.837 176.519 -0.039 0.000 1.132 302 W CA -0.771 56.561 57.345 -0.021 0.000 1.277 302 W CB 0.987 30.440 29.460 -0.011 0.000 1.249 302 W HN 0.173 nan 8.180 nan 0.000 0.448 303 Q N 6.696 126.339 119.800 -0.262 0.000 2.337 303 Q HA 0.443 4.783 4.340 0.000 0.000 0.266 303 Q C -2.210 173.388 176.000 -0.670 0.000 1.023 303 Q CA -2.033 53.603 55.803 -0.278 0.000 0.829 303 Q CB 2.826 31.459 28.738 -0.175 0.000 1.306 303 Q HN 0.151 nan 8.270 nan 0.000 0.449 304 P HA 0.009 nan 4.420 nan 0.000 0.271 304 P C -0.569 176.573 177.300 -0.263 0.000 1.216 304 P CA 0.012 62.870 63.100 -0.403 0.000 0.776 304 P CB 0.717 32.386 31.700 -0.051 0.000 0.881 305 N N 1.293 119.857 118.700 -0.227 0.000 2.184 305 N HA 0.118 4.859 4.740 0.000 0.000 0.206 305 N C 0.041 175.523 175.510 -0.046 0.000 1.151 305 N CA 0.247 53.232 53.050 -0.109 0.000 0.878 305 N CB 0.200 38.654 38.487 -0.055 0.000 1.014 305 N HN 0.187 nan 8.380 nan 0.000 0.512 306 M N 0.873 120.443 119.600 -0.051 0.000 2.446 306 M HA 0.457 4.937 4.480 0.000 0.000 0.294 306 M C -1.352 174.935 176.300 -0.022 0.000 1.158 306 M CA -0.553 54.735 55.300 -0.020 0.000 0.899 306 M CB 2.452 35.044 32.600 -0.013 0.000 1.687 306 M HN -0.075 nan 8.290 nan 0.000 0.455 307 I N 3.298 123.852 120.570 -0.026 0.000 2.433 307 I HA 0.465 4.636 4.170 0.000 0.000 0.292 307 I C -1.041 175.051 176.117 -0.042 0.000 1.001 307 I CA -0.974 60.305 61.300 -0.035 0.000 1.119 307 I CB 2.197 40.195 38.000 -0.003 0.000 1.289 307 I HN 0.454 nan 8.210 nan 0.000 0.438 308 L N 6.658 127.820 121.223 -0.102 0.000 2.325 308 L HA 0.611 4.951 4.340 0.000 0.000 0.281 308 L C -1.198 175.594 176.870 -0.130 0.000 1.004 308 L CA 0.214 55.007 54.840 -0.078 0.000 0.823 308 L CB 1.225 43.270 42.059 -0.022 0.000 1.236 308 L HN 0.456 nan 8.230 nan 0.000 0.415 309 D N 2.379 122.752 120.400 -0.046 0.000 2.819 309 D HA 0.332 4.972 4.640 0.000 0.000 0.232 309 D C -1.747 174.557 176.300 0.008 0.000 1.160 309 D CA -0.192 53.785 54.000 -0.038 0.000 0.858 309 D CB 2.257 43.060 40.800 0.004 0.000 1.610 309 D HN 0.491 nan 8.370 nan 0.000 0.481 310 D N 1.657 122.058 120.400 0.001 0.000 2.432 310 D HA 0.520 5.160 4.640 0.000 0.000 0.265 310 D C 0.763 177.076 176.300 0.022 0.000 1.160 310 D CA 0.002 54.016 54.000 0.023 0.000 0.911 310 D CB 0.139 40.949 40.800 0.017 0.000 1.052 310 D HN 0.596 nan 8.370 nan 0.000 0.508 311 G N 1.555 110.386 108.800 0.052 0.000 2.421 311 G HA2 -0.049 3.911 3.960 0.000 0.000 0.188 311 G HA3 -0.049 3.911 3.960 0.000 0.000 0.188 311 G C 1.080 176.037 174.900 0.095 0.000 1.001 311 G CA 0.279 45.419 45.100 0.067 0.000 0.693 311 G HN 1.306 nan 8.290 nan 0.000 0.479 312 G N 0.076 108.938 108.800 0.103 0.000 2.179 312 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 312 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 312 G C 0.841 175.878 174.900 0.228 0.000 0.977 312 G CA 1.302 46.486 45.100 0.141 0.000 0.641 312 G HN 0.608 nan 8.290 nan 0.000 0.533 313 D N -0.098 120.454 120.400 0.252 0.000 2.117 313 D HA -0.027 4.614 4.640 0.000 0.000 0.197 313 D C 2.495 179.067 176.300 0.453 0.000 0.987 313 D CA 1.238 55.496 54.000 0.430 0.000 0.829 313 D CB -0.088 40.950 40.800 0.396 0.000 0.961 313 D HN 0.494 nan 8.370 nan 0.000 0.460 314 L N 0.603 121.968 121.223 0.237 0.000 2.093 314 L HA -0.135 4.205 4.340 0.000 0.000 0.208 314 L C 2.199 179.251 176.870 0.304 0.000 1.085 314 L CA 1.247 56.203 54.840 0.194 0.000 0.755 314 L CB -0.335 41.729 42.059 0.008 0.000 0.904 314 L HN -0.043 nan 8.230 nan 0.000 0.435 315 T N -1.774 112.946 114.554 0.278 0.000 2.674 315 T HA -0.285 4.066 4.350 0.000 0.000 0.265 315 T C 1.749 176.668 174.700 0.365 0.000 1.039 315 T CA 1.797 64.095 62.100 0.330 0.000 1.150 315 T CB -0.490 68.536 68.868 0.264 0.000 0.864 315 T HN 0.548 nan 8.240 nan 0.000 0.427 316 H N -0.085 119.130 119.070 0.242 0.000 2.352 316 H HA -0.093 4.463 4.556 0.000 0.000 0.299 316 H C 2.130 177.607 175.328 0.249 0.000 1.097 316 H CA 1.812 57.976 56.048 0.194 0.000 1.311 316 H CB -0.407 29.467 29.762 0.188 0.000 1.377 316 H HN 0.473 nan 8.280 nan 0.000 0.504 317 W N 1.084 122.456 121.300 0.121 0.000 2.335 317 W HA -0.203 4.457 4.660 0.000 0.000 0.311 317 W C 1.895 178.429 176.519 0.024 0.000 1.213 317 W CA 1.837 59.200 57.345 0.029 0.000 1.274 317 W CB -0.448 29.132 29.460 0.200 0.000 1.148 317 W HN 0.297 nan 8.180 nan 0.000 0.498 318 I N -0.287 120.509 120.570 0.376 0.000 2.226 318 I HA -0.365 3.806 4.170 0.000 0.000 0.245 318 I C 2.416 178.600 176.117 0.113 0.000 1.100 318 I CA 1.663 63.184 61.300 0.369 0.000 1.374 318 I CB -1.028 37.264 38.000 0.486 0.000 1.057 318 I HN -0.042 nan 8.210 nan 0.000 0.413 319 Y N 2.258 122.428 120.300 -0.218 0.000 2.049 319 Y HA -0.391 4.160 4.550 0.000 0.000 0.277 319 Y C 2.793 178.390 175.900 -0.505 0.000 1.143 319 Y CA 3.030 60.724 58.100 -0.677 0.000 1.115 319 Y CB -0.732 37.267 38.460 -0.768 0.000 0.975 319 Y HN 0.045 nan 8.280 nan 0.000 0.487 320 K N 0.102 120.173 120.400 -0.550 0.000 2.001 320 K HA -0.041 4.279 4.320 0.000 0.000 0.208 320 K C 2.180 178.379 176.600 -0.669 0.000 1.048 320 K CA 2.355 58.262 56.287 -0.633 0.000 0.932 320 K CB -1.575 30.520 32.500 -0.676 0.000 0.715 320 K HN 0.500 nan 8.250 nan 0.000 0.437 321 K N -0.585 119.320 120.400 -0.826 0.000 2.314 321 K HA 0.226 4.546 4.320 0.000 0.000 0.198 321 K C 0.519 176.454 176.600 -1.108 0.000 1.045 321 K CA 0.873 56.513 56.287 -1.077 0.000 0.988 321 K CB -0.047 31.500 32.500 -1.588 0.000 0.783 321 K HN 0.649 nan 8.250 nan 0.000 0.484 322 Y N -0.102 120.048 120.300 -0.250 0.000 2.501 322 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 322 Y C -1.994 173.860 175.900 -0.077 0.000 0.950 322 Y CA -2.663 55.367 58.100 -0.118 0.000 1.120 322 Y CB 1.332 39.776 38.460 -0.026 0.000 1.154 322 Y HN 0.025 nan 8.280 nan 0.000 0.630 323 P HA -0.209 nan 4.420 nan 0.000 0.217 323 P C 0.404 177.737 177.300 0.054 0.000 1.151 323 P CA 1.805 64.839 63.100 -0.111 0.000 0.849 323 P CB 0.456 32.014 31.700 -0.235 0.000 0.787 324 N N -1.069 117.660 118.700 0.050 0.000 2.300 324 N HA 0.002 4.743 4.740 0.000 0.000 0.179 324 N C 1.972 177.526 175.510 0.073 0.000 1.016 324 N CA 0.519 53.602 53.050 0.054 0.000 0.876 324 N CB -0.529 37.975 38.487 0.028 0.000 0.979 324 N HN 0.110 nan 8.380 nan 0.000 0.432 325 M N -0.013 119.650 119.600 0.105 0.000 2.132 325 M HA -0.113 4.367 4.480 0.000 0.000 0.263 325 M C 1.682 178.047 176.300 0.108 0.000 1.065 325 M CA 1.444 56.793 55.300 0.081 0.000 1.122 325 M CB -0.117 32.531 32.600 0.079 0.000 1.365 325 M HN 0.133 nan 8.290 nan 0.000 0.411 326 F N 1.391 121.367 119.950 0.042 0.000 2.126 326 F HA -0.256 4.271 4.527 0.000 0.000 0.299 326 F C 2.382 178.210 175.800 0.047 0.000 1.096 326 F CA 2.055 60.090 58.000 0.058 0.000 1.255 326 F CB -0.353 38.688 39.000 0.069 0.000 0.997 326 F HN 0.129 nan 8.300 nan 0.000 0.479 327 K N 0.116 120.597 120.400 0.135 0.000 2.209 327 K HA -0.158 4.162 4.320 0.000 0.000 0.204 327 K C 1.453 178.026 176.600 -0.045 0.000 1.048 327 K CA 1.043 57.361 56.287 0.052 0.000 0.940 327 K CB 0.024 32.572 32.500 0.080 0.000 0.729 327 K HN 0.147 nan 8.250 nan 0.000 0.451 328 K N 0.656 121.024 120.400 -0.054 0.000 2.444 328 K HA 0.095 4.415 4.320 0.000 0.000 0.193 328 K C 0.532 177.072 176.600 -0.101 0.000 1.024 328 K CA 0.068 56.316 56.287 -0.065 0.000 1.077 328 K CB 0.287 32.756 32.500 -0.052 0.000 0.833 328 K HN 0.122 nan 8.250 nan 0.000 0.517 329 I N 2.193 122.661 120.570 -0.169 0.000 2.533 329 I HA -0.025 4.145 4.170 0.000 0.000 0.284 329 I C 1.622 177.661 176.117 -0.130 0.000 1.109 329 I CA 0.104 61.298 61.300 -0.177 0.000 1.412 329 I CB 1.095 38.920 38.000 -0.292 0.000 1.396 329 I HN -0.034 nan 8.210 nan 0.000 0.543 330 K N 5.276 125.639 120.400 -0.062 0.000 2.155 330 K HA 0.044 4.364 4.320 0.000 0.000 0.203 330 K C 0.558 177.145 176.600 -0.021 0.000 1.052 330 K CA 0.797 57.071 56.287 -0.022 0.000 0.948 330 K CB 0.140 32.663 32.500 0.039 0.000 0.728 330 K HN 0.863 nan 8.250 nan 0.000 0.448 331 G N -0.289 108.493 108.800 -0.030 0.000 2.755 331 G HA2 0.469 4.429 3.960 0.000 0.000 0.297 331 G HA3 0.469 4.429 3.960 0.000 0.000 0.297 331 G C -1.517 173.356 174.900 -0.045 0.000 1.441 331 G CA -0.800 44.278 45.100 -0.036 0.000 0.964 331 G HN 0.062 nan 8.290 nan 0.000 0.540 332 I N 1.857 122.399 120.570 -0.048 0.000 2.355 332 I HA 0.331 4.501 4.170 0.000 0.000 0.288 332 I C -0.243 175.863 176.117 -0.018 0.000 0.999 332 I CA -1.052 60.233 61.300 -0.025 0.000 1.163 332 I CB 1.923 39.919 38.000 -0.007 0.000 1.316 332 I HN 0.072 nan 8.210 nan 0.000 0.454 333 V N 5.443 125.353 119.914 -0.006 0.000 2.364 333 V HA 0.303 4.423 4.120 0.000 0.000 0.272 333 V C -0.061 176.042 176.094 0.015 0.000 1.036 333 V CA -0.401 61.901 62.300 0.004 0.000 0.880 333 V CB 1.350 33.185 31.823 0.019 0.000 0.991 333 V HN 0.676 nan 8.190 nan 0.000 0.460 334 E N 3.352 123.562 120.200 0.017 0.000 2.210 334 E HA 0.411 4.761 4.350 0.000 0.000 0.266 334 E C 0.293 176.919 176.600 0.042 0.000 0.883 334 E CA -0.513 55.904 56.400 0.029 0.000 0.761 334 E CB 2.037 31.751 29.700 0.024 0.000 1.156 334 E HN 0.642 nan 8.360 nan 0.000 0.412 335 E N 2.697 122.929 120.200 0.054 0.000 2.364 335 E HA 0.106 4.456 4.350 0.000 0.000 0.196 335 E C -0.056 176.588 176.600 0.074 0.000 0.990 335 E CA 0.404 56.844 56.400 0.066 0.000 0.886 335 E CB 0.222 29.968 29.700 0.076 0.000 0.866 335 E HN 0.337 nan 8.360 nan 0.000 0.493 336 S N -0.960 114.785 115.700 0.075 0.000 2.654 336 S HA 0.305 4.775 4.470 0.000 0.000 0.283 336 S C 1.180 175.833 174.600 0.089 0.000 1.180 336 S CA -0.431 57.818 58.200 0.083 0.000 1.021 336 S CB 1.670 64.918 63.200 0.081 0.000 1.018 336 S HN -0.055 nan 8.310 nan 0.000 0.532 337 V N 2.028 121.996 119.914 0.090 0.000 2.307 337 V HA -0.155 3.965 4.120 0.000 0.000 0.245 337 V C 3.027 179.193 176.094 0.120 0.000 1.045 337 V CA 2.456 64.815 62.300 0.098 0.000 1.024 337 V CB -1.615 30.254 31.823 0.077 0.000 0.651 337 V HN 1.102 nan 8.190 nan 0.000 0.449 338 T N -1.550 113.066 114.554 0.104 0.000 2.857 338 T HA -0.052 4.298 4.350 0.000 0.000 0.266 338 T C 2.011 176.790 174.700 0.132 0.000 1.048 338 T CA 1.357 63.524 62.100 0.111 0.000 1.139 338 T CB -0.803 68.113 68.868 0.079 0.000 0.874 338 T HN 0.450 nan 8.240 nan 0.000 0.455 339 G N 1.106 109.970 108.800 0.105 0.000 2.440 339 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 339 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 339 G C 1.646 176.595 174.900 0.082 0.000 1.154 339 G CA 0.960 46.115 45.100 0.090 0.000 0.767 339 G HN 0.476 nan 8.290 nan 0.000 0.552 340 V N 0.167 120.141 119.914 0.100 0.000 2.427 340 V HA -0.183 3.937 4.120 0.000 0.000 0.248 340 V C 2.439 178.638 176.094 0.175 0.000 1.051 340 V CA 1.893 64.248 62.300 0.091 0.000 1.048 340 V CB -0.577 31.328 31.823 0.137 0.000 0.666 340 V HN 0.536 nan 8.190 nan 0.000 0.456 341 H N 0.703 119.858 119.070 0.141 0.000 2.352 341 H HA -0.138 4.418 4.556 0.000 0.000 0.299 341 H C 2.580 177.973 175.328 0.108 0.000 1.097 341 H CA 1.867 58.009 56.048 0.158 0.000 1.311 341 H CB 0.179 29.995 29.762 0.090 0.000 1.377 341 H HN 0.328 nan 8.280 nan 0.000 0.504 342 R N 0.091 120.665 120.500 0.125 0.000 2.096 342 R HA -0.094 4.246 4.340 0.000 0.000 0.235 342 R C 2.683 178.952 176.300 -0.052 0.000 1.127 342 R CA 0.934 57.050 56.100 0.027 0.000 0.968 342 R CB -0.209 30.109 30.300 0.031 0.000 0.861 342 R HN 0.340 nan 8.270 nan 0.000 0.440 343 L N -0.858 120.325 121.223 -0.067 0.000 2.141 343 L HA -0.145 4.195 4.340 0.000 0.000 0.209 343 L C 1.963 178.709 176.870 -0.206 0.000 1.094 343 L CA 1.234 55.987 54.840 -0.145 0.000 0.763 343 L CB -0.369 41.575 42.059 -0.192 0.000 0.908 343 L HN 0.165 nan 8.230 nan 0.000 0.437 344 Y N -0.096 120.133 120.300 -0.118 0.000 2.395 344 Y HA -0.172 4.378 4.550 0.000 0.000 0.293 344 Y C 2.679 178.468 175.900 -0.185 0.000 1.123 344 Y CA 0.598 58.604 58.100 -0.157 0.000 1.227 344 Y CB 0.021 38.362 38.460 -0.198 0.000 1.012 344 Y HN 0.197 nan 8.280 nan 0.000 0.552 345 Q N 0.194 119.947 119.800 -0.077 0.000 2.226 345 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 345 Q C 0.538 176.499 176.000 -0.064 0.000 0.975 345 Q CA 0.697 56.447 55.803 -0.088 0.000 0.866 345 Q CB 0.006 28.690 28.738 -0.089 0.000 0.915 345 Q HN 0.433 nan 8.270 nan 0.000 0.440 350 G N -0.863 107.952 108.800 0.025 0.000 2.205 350 G HA2 -0.138 3.822 3.960 0.000 0.000 0.269 350 G HA3 -0.138 3.822 3.960 0.000 0.000 0.269 350 G C 1.098 176.032 174.900 0.058 0.000 0.977 350 G CA 1.903 47.026 45.100 0.038 0.000 0.652 350 G HN 1.830 nan 8.290 nan 0.000 0.539 351 K N -1.072 119.363 120.400 0.059 0.000 2.444 351 K HA 0.681 5.001 4.320 0.000 0.000 0.193 351 K C 1.023 177.712 176.600 0.149 0.000 1.024 351 K CA 0.962 57.314 56.287 0.108 0.000 1.077 351 K CB 0.208 32.771 32.500 0.105 0.000 0.833 351 K HN 0.991 nan 8.250 nan 0.000 0.517 352 L N 1.510 122.795 121.223 0.104 0.000 2.283 352 L HA 0.269 4.609 4.340 0.000 0.000 0.287 352 L C 0.983 177.950 176.870 0.161 0.000 1.073 352 L CA -0.541 54.389 54.840 0.150 0.000 0.822 352 L CB 0.891 42.984 42.059 0.057 0.000 1.186 352 L HN 0.377 nan 8.230 nan 0.000 0.436 353 C N 3.230 122.668 119.300 0.231 0.000 3.243 353 C HA 0.605 5.065 4.460 0.000 0.000 0.286 353 C C 0.399 175.435 174.990 0.077 0.000 1.373 353 C CA -0.027 59.082 59.018 0.152 0.000 1.749 353 C CB -1.330 26.517 27.740 0.179 0.000 2.313 353 C HN 0.571 nan 8.230 nan 0.000 0.644 354 V N -3.508 116.428 119.914 0.037 0.000 3.001 354 V HA 0.818 4.938 4.120 0.000 0.000 0.314 354 V C -3.078 173.032 176.094 0.025 0.000 1.099 354 V CA -2.561 59.722 62.300 -0.029 0.000 0.989 354 V CB 1.427 33.138 31.823 -0.188 0.000 1.040 354 V HN -0.073 nan 8.190 nan 0.000 0.434 355 P HA 0.487 nan 4.420 nan 0.000 0.271 355 P C -0.602 176.716 177.300 0.030 0.000 1.216 355 P CA 0.300 63.470 63.100 0.116 0.000 0.771 355 P CB 0.981 32.747 31.700 0.109 0.000 0.864 356 A N 3.717 126.567 122.820 0.050 0.000 2.365 356 A HA 0.764 5.084 4.320 0.000 0.000 0.318 356 A C -0.723 176.856 177.584 -0.008 0.000 1.091 356 A CA -0.828 51.199 52.037 -0.017 0.000 0.763 356 A CB 1.116 20.078 19.000 -0.064 0.000 1.248 356 A HN 0.568 nan 8.150 nan 0.000 0.442 357 M N 2.770 122.346 119.600 -0.039 0.000 2.125 357 M HA 0.297 4.777 4.480 0.000 0.000 0.321 357 M C -0.543 175.751 176.300 -0.009 0.000 0.983 357 M CA -0.492 54.791 55.300 -0.028 0.000 0.934 357 M CB 0.989 33.544 32.600 -0.073 0.000 1.542 357 M HN 0.753 nan 8.290 nan 0.000 0.424 358 N N 4.665 123.368 118.700 0.005 0.000 2.448 358 N HA 0.128 4.869 4.740 0.000 0.000 0.250 358 N C 0.408 175.948 175.510 0.050 0.000 1.136 358 N CA -0.311 52.752 53.050 0.023 0.000 0.953 358 N CB 0.808 39.318 38.487 0.039 0.000 1.251 358 N HN 0.603 nan 8.380 nan 0.000 0.502 359 V N 1.157 121.099 119.914 0.048 0.000 3.608 359 V HA 0.081 4.202 4.120 0.000 0.000 0.269 359 V C 1.804 177.937 176.094 0.065 0.000 1.245 359 V CA 0.459 62.793 62.300 0.057 0.000 1.138 359 V CB -0.650 31.204 31.823 0.052 0.000 0.841 359 V HN 0.604 nan 8.190 nan 0.000 0.451 360 N N 1.566 120.307 118.700 0.068 0.000 2.149 360 N HA -0.203 4.537 4.740 0.000 0.000 0.188 360 N C 0.853 176.407 175.510 0.074 0.000 1.019 360 N CA 1.876 54.970 53.050 0.074 0.000 0.857 360 N CB -0.058 38.476 38.487 0.080 0.000 0.997 360 N HN 0.583 nan 8.380 nan 0.000 0.426 361 D N 0.669 121.116 120.400 0.077 0.000 2.491 361 D HA 0.106 4.746 4.640 0.000 0.000 0.228 361 D C -0.301 176.044 176.300 0.075 0.000 1.183 361 D CA -0.007 54.037 54.000 0.073 0.000 0.827 361 D CB 0.430 41.277 40.800 0.078 0.000 0.989 361 D HN 0.088 nan 8.370 nan 0.000 0.494 362 S N 0.005 115.752 115.700 0.078 0.000 2.562 362 S HA 0.042 4.513 4.470 0.000 0.000 0.281 362 S C 1.979 176.632 174.600 0.088 0.000 1.333 362 S CA -0.637 57.613 58.200 0.084 0.000 1.052 362 S CB 2.231 65.481 63.200 0.083 0.000 0.884 362 S HN -0.038 nan 8.310 nan 0.000 0.506 363 V N 3.064 123.034 119.914 0.092 0.000 2.295 363 V HA -0.184 3.936 4.120 0.000 0.000 0.246 363 V C 2.438 178.600 176.094 0.113 0.000 1.049 363 V CA 2.279 64.632 62.300 0.089 0.000 1.024 363 V CB -1.333 30.544 31.823 0.090 0.000 0.648 363 V HN 0.959 nan 8.190 nan 0.000 0.447 364 T N -0.488 114.154 114.554 0.147 0.000 2.737 364 T HA -0.167 4.183 4.350 0.000 0.000 0.265 364 T C 1.987 176.874 174.700 0.311 0.000 1.038 364 T CA 1.169 63.403 62.100 0.223 0.000 1.144 364 T CB -0.237 68.754 68.868 0.204 0.000 0.866 364 T HN 0.325 nan 8.240 nan 0.000 0.434 365 K N 1.226 121.749 120.400 0.206 0.000 2.034 365 K HA -0.185 4.135 4.320 0.000 0.000 0.214 365 K C 2.528 179.257 176.600 0.214 0.000 1.051 365 K CA 1.518 57.925 56.287 0.201 0.000 0.931 365 K CB -0.413 32.154 32.500 0.112 0.000 0.715 365 K HN 0.470 nan 8.250 nan 0.000 0.446 366 Q N 0.605 120.480 119.800 0.125 0.000 2.112 366 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 366 Q C 1.971 177.966 176.000 -0.008 0.000 0.987 366 Q CA 1.243 57.079 55.803 0.056 0.000 0.858 366 Q CB -0.102 28.651 28.738 0.025 0.000 0.905 366 Q HN 0.200 nan 8.270 nan 0.000 0.420 367 K N 0.276 120.651 120.400 -0.042 0.000 2.059 367 K HA -0.170 4.150 4.320 0.000 0.000 0.212 367 K C 1.927 178.302 176.600 -0.374 0.000 1.050 367 K CA 1.503 57.611 56.287 -0.298 0.000 0.927 367 K CB -0.716 31.590 32.500 -0.324 0.000 0.714 367 K HN 0.232 nan 8.250 nan 0.000 0.447 368 F N 1.502 121.498 119.950 0.076 0.000 2.179 368 F HA -0.061 4.466 4.527 0.000 0.000 0.292 368 F C 2.127 177.978 175.800 0.084 0.000 1.089 368 F CA 0.990 59.099 58.000 0.182 0.000 1.295 368 F CB -0.350 38.781 39.000 0.217 0.000 1.041 368 F HN -0.022 nan 8.300 nan 0.000 0.487 369 D N -0.016 120.522 120.400 0.229 0.000 2.117 369 D HA -0.138 4.502 4.640 0.000 0.000 0.197 369 D C 1.752 178.084 176.300 0.054 0.000 0.987 369 D CA 1.128 55.206 54.000 0.132 0.000 0.829 369 D CB -0.327 40.537 40.800 0.107 0.000 0.961 369 D HN 0.189 nan 8.370 nan 0.000 0.460 370 N N -0.010 118.682 118.700 -0.012 0.000 2.288 370 N HA -0.022 4.719 4.740 0.000 0.000 0.199 370 N C 1.811 177.252 175.510 -0.116 0.000 1.043 370 N CA 0.135 53.144 53.050 -0.067 0.000 0.947 370 N CB -0.903 37.524 38.487 -0.099 0.000 1.140 370 N HN 0.063 nan 8.380 nan 0.000 0.490 371 L N 0.523 121.598 121.223 -0.245 0.000 1.973 371 L HA -0.097 4.244 4.340 0.000 0.000 0.208 371 L C 2.202 178.966 176.870 -0.178 0.000 1.073 371 L CA 1.646 56.304 54.840 -0.304 0.000 0.746 371 L CB -0.902 40.830 42.059 -0.545 0.000 0.891 371 L HN 0.167 nan 8.230 nan 0.000 0.433 372 Y N -1.113 119.133 120.300 -0.089 0.000 2.200 372 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 372 Y C 2.767 178.678 175.900 0.019 0.000 1.137 372 Y CA 1.031 59.095 58.100 -0.061 0.000 1.163 372 Y CB -1.564 36.825 38.460 -0.118 0.000 0.988 372 Y HN 0.288 nan 8.280 nan 0.000 0.518 373 C N -1.561 117.861 119.300 0.203 0.000 2.466 373 C HA -0.140 4.320 4.460 0.000 0.000 0.278 373 C C 2.914 177.954 174.990 0.083 0.000 1.288 373 C CA 0.749 59.860 59.018 0.155 0.000 1.722 373 C CB -1.286 26.548 27.740 0.156 0.000 2.017 373 C HN 0.639 nan 8.230 nan 0.000 0.488 374 C N 0.098 119.424 119.300 0.043 0.000 2.457 374 C HA -0.053 4.407 4.460 0.000 0.000 0.278 374 C C 2.842 177.830 174.990 -0.002 0.000 1.309 374 C CA 0.812 59.837 59.018 0.011 0.000 1.735 374 C CB -1.381 26.349 27.740 -0.018 0.000 1.992 374 C HN 0.650 nan 8.230 nan 0.000 0.493 375 R N 1.462 121.961 120.500 -0.001 0.000 2.096 375 R HA -0.190 4.151 4.340 0.000 0.000 0.240 375 R C 1.938 178.231 176.300 -0.011 0.000 1.139 375 R CA 1.996 58.089 56.100 -0.011 0.000 0.952 375 R CB -0.268 30.042 30.300 0.017 0.000 0.854 375 R HN 0.610 nan 8.270 nan 0.000 0.436 376 E N -0.248 119.967 120.200 0.024 0.000 2.076 376 E HA -0.109 4.242 4.350 0.000 0.000 0.190 376 E C 2.037 178.650 176.600 0.021 0.000 0.979 376 E CA 1.367 57.780 56.400 0.021 0.000 0.807 376 E CB 0.080 29.809 29.700 0.049 0.000 0.761 376 E HN 0.500 nan 8.360 nan 0.000 0.454 377 S N 0.871 116.590 115.700 0.031 0.000 2.428 377 S HA -0.112 4.358 4.470 0.000 0.000 0.230 377 S C 2.064 176.682 174.600 0.030 0.000 1.014 377 S CA 0.307 58.529 58.200 0.036 0.000 0.957 377 S CB -0.126 63.098 63.200 0.040 0.000 0.784 377 S HN 0.110 nan 8.310 nan 0.000 0.499 378 I N 2.186 122.762 120.570 0.009 0.000 2.208 378 I HA -0.066 4.104 4.170 0.000 0.000 0.245 378 I C 2.124 178.256 176.117 0.024 0.000 1.097 378 I CA 1.164 62.468 61.300 0.006 0.000 1.363 378 I CB -0.466 37.517 38.000 -0.027 0.000 1.051 378 I HN 0.334 nan 8.210 nan 0.000 0.413 379 L N -0.419 120.788 121.223 -0.027 0.000 2.072 379 L HA -0.152 4.188 4.340 0.000 0.000 0.205 379 L C 2.253 179.243 176.870 0.200 0.000 1.079 379 L CA 1.581 56.421 54.840 -0.000 0.000 0.752 379 L CB -0.881 41.069 42.059 -0.181 0.000 0.906 379 L HN 0.240 nan 8.230 nan 0.000 0.436 380 D N 0.389 120.855 120.400 0.110 0.000 2.097 380 D HA -0.147 4.493 4.640 0.000 0.000 0.195 380 D C 2.138 178.499 176.300 0.102 0.000 0.989 380 D CA 1.554 55.617 54.000 0.105 0.000 0.827 380 D CB -0.097 40.744 40.800 0.067 0.000 0.966 380 D HN 0.184 nan 8.370 nan 0.000 0.456 381 G N 0.130 108.982 108.800 0.087 0.000 2.422 381 G HA2 -0.175 3.786 3.960 0.000 0.000 0.218 381 G HA3 -0.175 3.786 3.960 0.000 0.000 0.218 381 G C 1.824 176.777 174.900 0.089 0.000 1.146 381 G CA 0.503 45.647 45.100 0.073 0.000 0.769 381 G HN 0.335 nan 8.290 nan 0.000 0.547 382 L N -0.160 121.146 121.223 0.139 0.000 2.056 382 L HA -0.019 4.321 4.340 0.000 0.000 0.207 382 L C 3.008 179.937 176.870 0.099 0.000 1.078 382 L CA 0.921 55.854 54.840 0.156 0.000 0.749 382 L CB -0.233 42.009 42.059 0.304 0.000 0.901 382 L HN 0.063 nan 8.230 nan 0.000 0.433 383 K N 0.078 120.556 120.400 0.131 0.000 2.026 383 K HA -0.212 4.108 4.320 0.000 0.000 0.208 383 K C 2.201 178.813 176.600 0.020 0.000 1.048 383 K CA 1.288 57.595 56.287 0.032 0.000 0.929 383 K CB -0.263 32.287 32.500 0.084 0.000 0.713 383 K HN 0.098 nan 8.250 nan 0.000 0.439 384 R N 0.954 121.480 120.500 0.043 0.000 2.091 384 R HA -0.110 4.231 4.340 0.000 0.000 0.238 384 R C 2.177 178.488 176.300 0.018 0.000 1.136 384 R CA 2.401 58.517 56.100 0.028 0.000 0.959 384 R CB -0.582 29.738 30.300 0.033 0.000 0.856 384 R HN 0.371 nan 8.270 nan 0.000 0.437 385 T N -4.305 110.264 114.554 0.025 0.000 3.014 385 T HA -0.009 4.341 4.350 0.000 0.000 0.263 385 T C 1.581 176.292 174.700 0.017 0.000 1.078 385 T CA 1.096 63.208 62.100 0.021 0.000 1.135 385 T CB 0.028 68.916 68.868 0.033 0.000 0.895 385 T HN 0.421 nan 8.240 nan 0.000 0.480 386 T N -2.264 112.294 114.554 0.007 0.000 2.986 386 T HA 0.194 4.544 4.350 0.000 0.000 0.264 386 T C 0.202 174.881 174.700 -0.035 0.000 0.964 386 T CA 0.323 62.422 62.100 -0.003 0.000 0.895 386 T CB 0.081 68.947 68.868 -0.003 0.000 1.163 386 T HN 0.188 nan 8.240 nan 0.000 0.517 387 D N 1.916 122.283 120.400 -0.055 0.000 2.911 387 D HA -0.163 4.478 4.640 0.000 0.000 0.227 387 D C 0.443 176.658 176.300 -0.143 0.000 1.164 387 D CA 1.145 55.096 54.000 -0.082 0.000 0.782 387 D CB -2.059 38.710 40.800 -0.051 0.000 1.094 387 D HN 0.786 nan 8.370 nan 0.000 0.425 388 M N -1.437 118.042 119.600 -0.201 0.000 2.226 388 M HA 0.332 4.812 4.480 0.000 0.000 0.324 388 M C 0.716 176.753 176.300 -0.438 0.000 1.112 388 M CA -0.362 54.780 55.300 -0.263 0.000 1.176 388 M CB 0.818 33.271 32.600 -0.246 0.000 1.430 388 M HN 0.135 nan 8.290 nan 0.000 0.462 389 M N 1.127 120.534 119.600 -0.322 0.000 2.318 389 M HA 0.396 4.876 4.480 0.000 0.000 0.347 389 M C -1.290 174.838 176.300 -0.287 0.000 1.175 389 M CA -0.407 54.698 55.300 -0.325 0.000 1.075 389 M CB 1.081 33.601 32.600 -0.133 0.000 1.614 389 M HN 0.770 nan 8.290 nan 0.000 0.456 390 F N 1.544 121.497 119.950 0.004 0.000 2.416 390 F HA 0.280 4.807 4.527 0.000 0.000 0.296 390 F C 1.812 177.612 175.800 -0.000 0.000 1.099 390 F CA 0.223 58.225 58.000 0.003 0.000 1.427 390 F CB -0.590 38.413 39.000 0.005 0.000 1.079 390 F HN 0.828 nan 8.300 nan 0.000 0.536 391 G N -0.285 108.607 108.800 0.154 0.000 2.272 391 G HA2 0.348 4.308 3.960 0.000 0.000 0.247 391 G HA3 0.348 4.308 3.960 0.000 0.000 0.247 391 G C 1.171 176.106 174.900 0.058 0.000 1.272 391 G CA 0.228 45.383 45.100 0.091 0.000 0.921 391 G HN 0.715 nan 8.290 nan 0.000 0.495 392 G N 1.576 110.404 108.800 0.047 0.000 2.184 392 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 392 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 392 G C 0.639 175.558 174.900 0.033 0.000 0.975 392 G CA 0.481 45.599 45.100 0.030 0.000 0.642 392 G HN 0.734 nan 8.290 nan 0.000 0.536 393 K N 0.978 121.408 120.400 0.050 0.000 2.401 393 K HA 0.219 4.539 4.320 0.000 0.000 0.278 393 K C 0.711 177.330 176.600 0.031 0.000 1.018 393 K CA 0.118 56.435 56.287 0.051 0.000 0.981 393 K CB 0.588 33.139 32.500 0.084 0.000 0.933 393 K HN 0.567 nan 8.250 nan 0.000 0.477 394 Q N 1.676 121.504 119.800 0.046 0.000 2.296 394 Q HA 0.323 4.663 4.340 0.000 0.000 0.257 394 Q C -0.521 175.522 176.000 0.072 0.000 0.942 394 Q CA -0.536 55.304 55.803 0.060 0.000 0.939 394 Q CB 1.365 30.219 28.738 0.193 0.000 1.198 394 Q HN 0.193 nan 8.270 nan 0.000 0.429 395 V N 2.818 122.738 119.914 0.010 0.000 2.656 395 V HA 0.443 4.563 4.120 0.000 0.000 0.307 395 V C -0.753 175.387 176.094 0.076 0.000 1.051 395 V CA -0.883 61.437 62.300 0.033 0.000 0.893 395 V CB 2.062 33.881 31.823 -0.007 0.000 0.999 395 V HN 0.532 nan 8.190 nan 0.000 0.426 396 V N 5.796 125.770 119.914 0.100 0.000 2.495 396 V HA 0.670 4.790 4.120 0.000 0.000 0.298 396 V C -0.698 175.409 176.094 0.022 0.000 1.031 396 V CA -0.247 62.112 62.300 0.099 0.000 0.871 396 V CB 2.060 33.945 31.823 0.104 0.000 0.988 396 V HN 0.656 nan 8.190 nan 0.000 0.432 397 V N 6.413 126.323 119.914 -0.006 0.000 2.384 397 V HA 0.365 4.486 4.120 0.000 0.000 0.287 397 V C -0.053 176.037 176.094 -0.007 0.000 1.020 397 V CA -0.570 61.717 62.300 -0.022 0.000 0.850 397 V CB 1.318 33.105 31.823 -0.059 0.000 0.987 397 V HN 0.992 nan 8.190 nan 0.000 0.436 398 C N 4.444 123.742 119.300 -0.003 0.000 2.303 398 C HA 0.810 5.270 4.460 0.000 0.000 0.341 398 C C 0.934 175.934 174.990 0.017 0.000 1.244 398 C CA -0.185 58.834 59.018 0.002 0.000 1.765 398 C CB -0.686 27.050 27.740 -0.007 0.000 2.379 398 C HN 1.375 nan 8.230 nan 0.000 0.530 399 G N 2.408 111.228 108.800 0.034 0.000 2.907 399 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 399 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 399 G C -1.134 173.826 174.900 0.100 0.000 1.115 399 G CA -0.634 44.496 45.100 0.050 0.000 0.760 399 G HN 0.811 nan 8.290 nan 0.000 0.620 400 Y N 2.499 122.765 120.300 -0.056 0.000 2.634 400 Y HA 0.517 5.067 4.550 0.000 0.000 0.292 400 Y C 1.294 177.165 175.900 -0.050 0.000 0.996 400 Y CA 0.293 58.353 58.100 -0.067 0.000 1.165 400 Y CB 0.135 38.559 38.460 -0.059 0.000 1.194 400 Y HN 0.968 nan 8.280 nan 0.000 0.585 401 G N 0.018 108.749 108.800 -0.116 0.000 2.516 401 G HA2 0.046 4.006 3.960 0.000 0.000 0.276 401 G HA3 0.046 4.006 3.960 0.000 0.000 0.276 401 G C 0.764 175.513 174.900 -0.252 0.000 1.390 401 G CA -0.211 44.799 45.100 -0.151 0.000 1.050 401 G HN 0.268 nan 8.290 nan 0.000 0.519 402 E N -1.034 119.049 120.200 -0.196 0.000 2.097 402 E HA -0.155 4.195 4.350 0.000 0.000 0.196 402 E C 2.779 179.256 176.600 -0.205 0.000 1.000 402 E CA 0.977 57.248 56.400 -0.214 0.000 0.804 402 E CB -0.521 29.078 29.700 -0.168 0.000 0.740 402 E HN 0.195 nan 8.360 nan 0.000 0.454 403 V N 0.694 120.518 119.914 -0.151 0.000 2.307 403 V HA -0.177 3.943 4.120 0.000 0.000 0.245 403 V C 2.438 178.451 176.094 -0.136 0.000 1.045 403 V CA 1.986 64.217 62.300 -0.115 0.000 1.024 403 V CB -1.089 30.696 31.823 -0.064 0.000 0.651 403 V HN 0.336 nan 8.190 nan 0.000 0.449 404 G N -0.334 108.374 108.800 -0.154 0.000 2.446 404 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 404 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 404 G C 1.653 176.394 174.900 -0.265 0.000 1.168 404 G CA 0.955 45.963 45.100 -0.154 0.000 0.771 404 G HN 0.449 nan 8.290 nan 0.000 0.551 405 K N 0.141 120.231 120.400 -0.517 0.000 2.020 405 K HA -0.116 4.204 4.320 0.000 0.000 0.212 405 K C 2.775 179.229 176.600 -0.243 0.000 1.050 405 K CA 1.223 57.159 56.287 -0.586 0.000 0.929 405 K CB -0.608 31.528 32.500 -0.606 0.000 0.714 405 K HN 0.290 nan 8.250 nan 0.000 0.443 406 G N 0.992 109.673 108.800 -0.200 0.000 2.440 406 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 406 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 406 G C 1.687 176.533 174.900 -0.091 0.000 1.154 406 G CA 1.094 46.122 45.100 -0.121 0.000 0.767 406 G HN 0.330 nan 8.290 nan 0.000 0.552 407 C N -0.034 119.205 119.300 -0.102 0.000 2.446 407 C HA -0.037 4.423 4.460 0.000 0.000 0.277 407 C C 3.147 178.077 174.990 -0.101 0.000 1.275 407 C CA 0.647 59.612 59.018 -0.090 0.000 1.727 407 C CB -1.203 26.491 27.740 -0.077 0.000 2.010 407 C HN 0.601 nan 8.230 nan 0.000 0.486 408 C N 1.006 120.225 119.300 -0.136 0.000 2.413 408 C HA -0.112 4.348 4.460 0.000 0.000 0.276 408 C C 3.143 178.137 174.990 0.007 0.000 1.236 408 C CA 1.436 60.333 59.018 -0.203 0.000 1.735 408 C CB -1.509 25.928 27.740 -0.504 0.000 2.031 408 C HN 0.708 nan 8.230 nan 0.000 0.474 409 A N 0.348 123.203 122.820 0.059 0.000 1.902 409 A HA 0.037 4.358 4.320 0.000 0.000 0.217 409 A C 2.344 179.946 177.584 0.030 0.000 1.181 409 A CA 2.194 54.297 52.037 0.111 0.000 0.623 409 A CB -0.874 18.169 19.000 0.071 0.000 0.818 409 A HN 0.598 nan 8.150 nan 0.000 0.443 410 A N -0.436 122.364 122.820 -0.033 0.000 1.873 410 A HA 0.003 4.323 4.320 0.000 0.000 0.215 410 A C 2.184 179.677 177.584 -0.152 0.000 1.186 410 A CA 1.488 53.468 52.037 -0.095 0.000 0.616 410 A CB -0.567 18.359 19.000 -0.125 0.000 0.823 410 A HN 0.454 nan 8.150 nan 0.000 0.442 411 L N -0.831 120.310 121.223 -0.137 0.000 2.072 411 L HA -0.139 4.202 4.340 0.000 0.000 0.205 411 L C 2.582 179.421 176.870 -0.052 0.000 1.079 411 L CA 1.766 56.514 54.840 -0.152 0.000 0.752 411 L CB -0.320 41.679 42.059 -0.100 0.000 0.906 411 L HN 0.458 nan 8.230 nan 0.000 0.436 412 K N 0.512 120.932 120.400 0.033 0.000 2.063 412 K HA -0.191 4.129 4.320 0.000 0.000 0.208 412 K C 2.066 178.677 176.600 0.019 0.000 1.048 412 K CA 1.448 57.779 56.287 0.074 0.000 0.928 412 K CB -0.138 32.480 32.500 0.195 0.000 0.713 412 K HN 0.253 nan 8.250 nan 0.000 0.442 413 A N 0.411 123.232 122.820 0.000 0.000 2.019 413 A HA -0.089 4.231 4.320 0.000 0.000 0.219 413 A C 1.814 179.388 177.584 -0.018 0.000 1.164 413 A CA 1.231 53.260 52.037 -0.013 0.000 0.644 413 A CB -0.264 18.724 19.000 -0.020 0.000 0.805 413 A HN 0.316 nan 8.150 nan 0.000 0.449 414 M N -1.413 118.160 119.600 -0.044 0.000 2.495 414 M HA 0.173 4.653 4.480 0.000 0.000 0.237 414 M C 1.342 177.681 176.300 0.065 0.000 1.131 414 M CA 0.852 56.151 55.300 -0.003 0.000 1.032 414 M CB -0.550 31.974 32.600 -0.127 0.000 1.513 414 M HN 0.752 nan 8.290 nan 0.000 0.488 415 G N 0.404 109.225 108.800 0.036 0.000 2.144 415 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 415 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 415 G C 0.116 175.043 174.900 0.046 0.000 0.988 415 G CA 0.184 45.309 45.100 0.041 0.000 0.659 415 G HN 0.439 nan 8.290 nan 0.000 0.522 416 S N -0.417 115.311 115.700 0.047 0.000 2.603 416 S HA 0.637 5.108 4.470 0.000 0.000 0.268 416 S C 0.329 174.922 174.600 -0.012 0.000 1.317 416 S CA -0.031 58.190 58.200 0.034 0.000 1.012 416 S CB 1.148 64.372 63.200 0.041 0.000 0.926 416 S HN 0.357 nan 8.310 nan 0.000 0.539 417 I N 2.303 122.835 120.570 -0.063 0.000 2.312 417 I HA 0.290 4.460 4.170 0.000 0.000 0.290 417 I C -0.614 175.306 176.117 -0.330 0.000 1.008 417 I CA -0.086 61.112 61.300 -0.169 0.000 1.226 417 I CB 1.105 38.995 38.000 -0.183 0.000 1.371 417 I HN 0.222 nan 8.210 nan 0.000 0.468 418 V N 7.332 127.091 119.914 -0.259 0.000 2.417 418 V HA 0.420 4.540 4.120 0.000 0.000 0.291 418 V C -0.672 175.241 176.094 -0.301 0.000 1.024 418 V CA -0.798 61.364 62.300 -0.230 0.000 0.861 418 V CB 0.972 32.779 31.823 -0.027 0.000 0.985 418 V HN 0.384 nan 8.190 nan 0.000 0.436 419 Y N 2.962 123.284 120.300 0.037 0.000 2.420 419 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 419 Y C 0.101 175.963 175.900 -0.063 0.000 1.094 419 Y CA -1.123 56.984 58.100 0.010 0.000 1.126 419 Y CB 1.766 40.225 38.460 -0.002 0.000 1.217 419 Y HN 0.343 nan 8.280 nan 0.000 0.462 420 V N 1.554 121.514 119.914 0.077 0.000 2.735 420 V HA 0.610 4.730 4.120 0.000 0.000 0.310 420 V C -0.268 175.820 176.094 -0.010 0.000 1.061 420 V CA -0.910 61.365 62.300 -0.041 0.000 0.913 420 V CB 2.145 33.839 31.823 -0.214 0.000 1.005 420 V HN 0.905 nan 8.190 nan 0.000 0.428 421 T N 0.753 115.302 114.554 -0.009 0.000 2.918 421 T HA 0.841 5.191 4.350 0.000 0.000 0.286 421 T C -0.849 173.854 174.700 0.005 0.000 1.026 421 T CA -0.596 61.499 62.100 -0.008 0.000 1.031 421 T CB 2.401 71.260 68.868 -0.014 0.000 1.046 421 T HN 0.600 nan 8.240 nan 0.000 0.479 422 E N 0.845 121.049 120.200 0.006 0.000 2.390 422 E HA 0.318 4.669 4.350 0.000 0.000 0.280 422 E C 0.288 176.897 176.600 0.015 0.000 0.992 422 E CA -0.570 55.842 56.400 0.020 0.000 0.790 422 E CB 2.049 31.767 29.700 0.030 0.000 1.248 422 E HN 0.829 nan 8.360 nan 0.000 0.447 423 I N -2.139 118.442 120.570 0.018 0.000 3.854 423 I HA 0.336 4.506 4.170 0.000 0.000 0.312 423 I C 0.555 176.681 176.117 0.014 0.000 1.273 423 I CA 0.026 61.334 61.300 0.014 0.000 1.298 423 I CB 0.513 38.521 38.000 0.012 0.000 1.071 423 I HN 0.062 nan 8.210 nan 0.000 0.428 424 D N 2.877 123.289 120.400 0.019 0.000 2.329 424 D HA 0.277 4.917 4.640 0.000 0.000 0.232 424 D C -1.665 174.649 176.300 0.023 0.000 1.088 424 D CA -2.703 51.308 54.000 0.019 0.000 0.835 424 D CB 1.934 42.748 40.800 0.022 0.000 1.078 424 D HN -0.054 nan 8.370 nan 0.000 0.495 425 P HA -0.066 nan 4.420 nan 0.000 0.222 425 P C 1.671 178.983 177.300 0.020 0.000 1.147 425 P CA 0.693 63.802 63.100 0.014 0.000 0.790 425 P CB 0.602 32.308 31.700 0.010 0.000 0.780 426 I N -0.555 120.030 120.570 0.026 0.000 2.233 426 I HA -0.190 3.981 4.170 0.000 0.000 0.243 426 I C 2.495 178.646 176.117 0.056 0.000 1.093 426 I CA 1.182 62.502 61.300 0.033 0.000 1.380 426 I CB -0.879 37.138 38.000 0.027 0.000 1.067 426 I HN 0.000 nan 8.210 nan 0.000 0.413 427 C N 1.010 120.353 119.300 0.071 0.000 2.425 427 C HA -0.113 4.347 4.460 0.000 0.000 0.277 427 C C 3.200 178.262 174.990 0.119 0.000 1.280 427 C CA 0.774 59.873 59.018 0.136 0.000 1.744 427 C CB -1.309 26.516 27.740 0.143 0.000 1.989 427 C HN 0.588 nan 8.230 nan 0.000 0.491 428 A N 0.450 123.297 122.820 0.045 0.000 1.883 428 A HA -0.173 4.147 4.320 0.000 0.000 0.217 428 A C 2.052 179.618 177.584 -0.030 0.000 1.186 428 A CA 1.802 53.831 52.037 -0.014 0.000 0.624 428 A CB -0.719 18.277 19.000 -0.006 0.000 0.822 428 A HN 0.474 nan 8.150 nan 0.000 0.444 429 L N -0.098 121.128 121.223 0.004 0.000 2.046 429 L HA -0.204 4.137 4.340 0.000 0.000 0.208 429 L C 2.441 179.321 176.870 0.017 0.000 1.077 429 L CA 2.341 57.185 54.840 0.007 0.000 0.747 429 L CB -0.896 41.173 42.059 0.016 0.000 0.896 429 L HN 0.527 nan 8.230 nan 0.000 0.432 430 Q N -0.922 118.913 119.800 0.058 0.000 2.124 430 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 430 Q C 2.275 178.317 176.000 0.069 0.000 0.977 430 Q CA 1.674 57.550 55.803 0.121 0.000 0.850 430 Q CB -0.358 28.519 28.738 0.231 0.000 0.901 430 Q HN 0.682 nan 8.270 nan 0.000 0.429 431 A N 0.253 122.948 122.820 -0.209 0.000 1.908 431 A HA -0.224 4.096 4.320 0.000 0.000 0.218 431 A C 2.312 179.843 177.584 -0.088 0.000 1.181 431 A CA 1.455 53.163 52.037 -0.549 0.000 0.627 431 A CB -1.045 17.459 19.000 -0.826 0.000 0.818 431 A HN 0.524 nan 8.150 nan 0.000 0.445 432 C N -0.871 118.389 119.300 -0.067 0.000 2.413 432 C HA -0.146 4.315 4.460 0.000 0.000 0.276 432 C C 2.827 177.797 174.990 -0.033 0.000 1.236 432 C CA 1.391 60.390 59.018 -0.031 0.000 1.735 432 C CB -1.068 26.658 27.740 -0.023 0.000 2.031 432 C HN 0.577 nan 8.230 nan 0.000 0.474 433 M N 0.679 120.272 119.600 -0.011 0.000 2.374 433 M HA -0.069 4.411 4.480 0.000 0.000 0.264 433 M C 1.159 177.449 176.300 -0.017 0.000 1.067 433 M CA 1.439 56.734 55.300 -0.007 0.000 1.103 433 M CB -1.273 31.338 32.600 0.019 0.000 1.402 433 M HN 0.377 nan 8.290 nan 0.000 0.444 434 D N -0.177 120.229 120.400 0.011 0.000 2.349 434 D HA 0.189 4.829 4.640 0.000 0.000 0.224 434 D C 1.287 177.377 176.300 -0.349 0.000 1.029 434 D CA 0.742 54.736 54.000 -0.009 0.000 0.879 434 D CB 0.090 41.079 40.800 0.315 0.000 0.906 434 D HN 0.505 nan 8.370 nan 0.000 0.528 435 G N 0.315 108.912 108.800 -0.339 0.000 2.140 435 G HA2 -0.228 3.732 3.960 0.000 0.000 0.211 435 G HA3 -0.228 3.732 3.960 0.000 0.000 0.211 435 G C -0.217 174.295 174.900 -0.646 0.000 1.013 435 G CA -0.558 44.271 45.100 -0.452 0.000 0.705 435 G HN 0.180 nan 8.290 nan 0.000 0.508 436 F N 0.255 120.154 119.950 -0.084 0.000 2.522 436 F HA 0.740 5.267 4.527 0.000 0.000 0.324 436 F C 0.799 176.563 175.800 -0.060 0.000 1.077 436 F CA -1.421 56.524 58.000 -0.091 0.000 0.944 436 F CB 1.100 40.011 39.000 -0.148 0.000 1.175 436 F HN -0.150 nan 8.300 nan 0.000 0.468 437 R N 2.362 122.979 120.500 0.195 0.000 2.491 437 R HA 0.262 4.602 4.340 0.000 0.000 0.283 437 R C -0.756 175.630 176.300 0.143 0.000 1.072 437 R CA -0.448 55.753 56.100 0.168 0.000 1.048 437 R CB 0.757 31.217 30.300 0.267 0.000 0.983 437 R HN 0.492 nan 8.270 nan 0.000 0.450 438 L N 5.181 126.441 121.223 0.061 0.000 2.276 438 L HA 0.379 4.719 4.340 0.000 0.000 0.286 438 L C -0.585 176.290 176.870 0.009 0.000 1.024 438 L CA -0.597 54.252 54.840 0.016 0.000 0.826 438 L CB 1.163 43.210 42.059 -0.020 0.000 1.211 438 L HN 0.399 nan 8.230 nan 0.000 0.422 439 V N 2.432 122.347 119.914 0.003 0.000 3.040 439 V HA 0.599 4.719 4.120 0.000 0.000 0.312 439 V C -0.194 175.882 176.094 -0.029 0.000 1.115 439 V CA -1.262 61.021 62.300 -0.027 0.000 0.998 439 V CB 2.017 33.794 31.823 -0.076 0.000 1.042 439 V HN 0.663 nan 8.190 nan 0.000 0.433 440 K N 1.160 121.539 120.400 -0.035 0.000 2.270 440 K HA 0.331 4.651 4.320 0.000 0.000 0.276 440 K C 0.651 177.219 176.600 -0.054 0.000 1.023 440 K CA -0.521 55.748 56.287 -0.030 0.000 0.955 440 K CB 1.286 33.779 32.500 -0.013 0.000 0.975 440 K HN 0.676 nan 8.250 nan 0.000 0.471 441 L N 3.285 124.466 121.223 -0.070 0.000 2.043 441 L HA -0.275 4.065 4.340 0.000 0.000 0.212 441 L C 1.397 178.203 176.870 -0.106 0.000 1.075 441 L CA 1.935 56.692 54.840 -0.138 0.000 0.752 441 L CB -0.642 41.238 42.059 -0.299 0.000 0.891 441 L HN 0.656 nan 8.230 nan 0.000 0.432 442 N N 0.131 118.822 118.700 -0.015 0.000 2.192 442 N HA -0.227 4.514 4.740 0.000 0.000 0.188 442 N C 1.682 177.180 175.510 -0.021 0.000 1.013 442 N CA 1.645 54.719 53.050 0.040 0.000 0.863 442 N CB -0.213 38.319 38.487 0.076 0.000 0.990 442 N HN 0.587 nan 8.380 nan 0.000 0.430 443 E N -0.254 119.911 120.200 -0.057 0.000 2.268 443 E HA -0.086 4.264 4.350 0.000 0.000 0.195 443 E C 1.480 177.994 176.600 -0.143 0.000 0.995 443 E CA 1.028 57.372 56.400 -0.092 0.000 0.836 443 E CB 0.263 29.898 29.700 -0.108 0.000 0.763 443 E HN 0.393 nan 8.360 nan 0.000 0.491 444 V N -2.639 117.181 119.914 -0.157 0.000 3.451 444 V HA 0.113 4.233 4.120 0.000 0.000 0.288 444 V C 1.752 177.784 176.094 -0.103 0.000 1.502 444 V CA -0.252 61.930 62.300 -0.197 0.000 1.026 444 V CB 0.114 31.729 31.823 -0.347 0.000 0.840 444 V HN 0.005 nan 8.190 nan 0.000 0.437 445 I N 2.149 122.674 120.570 -0.075 0.000 2.236 445 I HA -0.188 3.982 4.170 0.000 0.000 0.249 445 I C 2.517 178.611 176.117 -0.038 0.000 1.102 445 I CA 1.923 63.195 61.300 -0.046 0.000 1.365 445 I CB -0.288 37.713 38.000 0.002 0.000 1.051 445 I HN 0.283 nan 8.210 nan 0.000 0.420 446 R N -0.368 120.105 120.500 -0.044 0.000 2.275 446 R HA -0.033 4.307 4.340 0.000 0.000 0.199 446 R C 1.799 178.071 176.300 -0.047 0.000 0.989 446 R CA 1.046 57.116 56.100 -0.051 0.000 1.016 446 R CB -0.142 30.127 30.300 -0.051 0.000 0.918 446 R HN 0.648 nan 8.270 nan 0.000 0.473 447 Q N 0.429 120.206 119.800 -0.038 0.000 2.316 447 Q HA 0.087 4.427 4.340 0.000 0.000 0.235 447 Q C 0.615 176.626 176.000 0.019 0.000 0.863 447 Q CA -0.022 55.772 55.803 -0.015 0.000 0.939 447 Q CB 0.371 29.099 28.738 -0.018 0.000 1.108 447 Q HN 0.102 nan 8.270 nan 0.000 0.522 448 V N 0.090 120.020 119.914 0.026 0.000 2.924 448 V HA 0.099 4.219 4.120 0.000 0.000 0.305 448 V C 0.343 176.458 176.094 0.035 0.000 1.073 448 V CA -0.083 62.258 62.300 0.068 0.000 1.098 448 V CB 1.175 33.047 31.823 0.082 0.000 1.000 448 V HN 0.091 nan 8.190 nan 0.000 0.484 449 D N 2.139 122.566 120.400 0.045 0.000 2.301 449 D HA 0.269 4.909 4.640 0.000 0.000 0.206 449 D C 0.435 176.751 176.300 0.026 0.000 0.979 449 D CA 1.136 55.151 54.000 0.025 0.000 0.874 449 D CB 0.674 41.492 40.800 0.030 0.000 0.968 449 D HN 0.608 nan 8.370 nan 0.000 0.510 450 I N 0.944 121.538 120.570 0.041 0.000 2.569 450 I HA 0.235 4.405 4.170 0.000 0.000 0.290 450 I C -0.930 175.209 176.117 0.036 0.000 1.088 450 I CA -0.870 60.454 61.300 0.040 0.000 1.047 450 I CB 3.121 41.156 38.000 0.058 0.000 1.237 450 I HN -0.413 nan 8.210 nan 0.000 0.421 451 V N 6.831 126.760 119.914 0.025 0.000 2.448 451 V HA 0.546 4.666 4.120 0.000 0.000 0.295 451 V C -0.248 175.855 176.094 0.016 0.000 1.025 451 V CA -0.397 61.912 62.300 0.015 0.000 0.859 451 V CB 2.074 33.898 31.823 0.001 0.000 0.988 451 V HN 0.472 nan 8.190 nan 0.000 0.431 452 I N 4.132 124.708 120.570 0.010 0.000 2.478 452 I HA 0.407 4.578 4.170 0.000 0.000 0.287 452 I C 0.090 176.211 176.117 0.007 0.000 1.042 452 I CA -0.456 60.850 61.300 0.010 0.000 1.067 452 I CB 2.429 40.431 38.000 0.004 0.000 1.233 452 I HN 0.660 nan 8.210 nan 0.000 0.431 453 T N 1.319 115.883 114.554 0.016 0.000 2.799 453 T HA 0.422 4.773 4.350 0.000 0.000 0.286 453 T C -0.080 174.636 174.700 0.027 0.000 0.973 453 T CA -0.523 61.591 62.100 0.023 0.000 1.035 453 T CB 1.069 69.959 68.868 0.037 0.000 0.932 453 T HN 0.711 nan 8.240 nan 0.000 0.469 454 C N 3.219 122.532 119.300 0.022 0.000 3.151 454 C HA 0.345 4.805 4.460 0.000 0.000 0.249 454 C C 1.886 176.883 174.990 0.011 0.000 2.249 454 C CA -0.154 58.871 59.018 0.013 0.000 1.517 454 C CB -1.431 26.301 27.740 -0.014 0.000 2.989 454 C HN 1.112 nan 8.230 nan 0.000 0.476 455 T N -3.449 111.122 114.554 0.029 0.000 3.000 455 T HA 0.325 4.675 4.350 0.000 0.000 0.248 455 T C 1.754 176.437 174.700 -0.029 0.000 1.034 455 T CA 1.253 63.359 62.100 0.010 0.000 1.060 455 T CB 0.076 68.959 68.868 0.025 0.000 0.983 455 T HN 1.119 nan 8.240 nan 0.000 0.482 456 G N 1.668 110.451 108.800 -0.029 0.000 2.155 456 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 456 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 456 G C 0.029 174.708 174.900 -0.369 0.000 0.983 456 G CA 0.307 45.233 45.100 -0.291 0.000 0.676 456 G HN 0.761 nan 8.290 nan 0.000 0.528 457 N N 0.334 119.019 118.700 -0.026 0.000 2.525 457 N HA 0.638 5.378 4.740 0.000 0.000 0.288 457 N C 0.099 175.728 175.510 0.199 0.000 1.242 457 N CA -0.297 52.783 53.050 0.050 0.000 0.905 457 N CB 1.095 39.600 38.487 0.029 0.000 1.258 457 N HN 0.575 nan 8.380 nan 0.000 0.551 458 K N 0.116 120.600 120.400 0.139 0.000 2.221 458 K HA 0.463 4.783 4.320 0.000 0.000 0.243 458 K C -0.527 176.125 176.600 0.087 0.000 0.968 458 K CA -0.565 55.795 56.287 0.122 0.000 0.846 458 K CB 0.958 33.519 32.500 0.102 0.000 1.141 458 K HN 0.395 nan 8.250 nan 0.000 0.434 459 N N 0.374 119.122 118.700 0.081 0.000 2.740 459 N HA -0.155 4.585 4.740 0.000 0.000 0.248 459 N C 0.628 176.200 175.510 0.104 0.000 1.062 459 N CA 0.794 53.895 53.050 0.084 0.000 0.704 459 N CB -1.674 36.854 38.487 0.068 0.000 0.968 459 N HN 0.496 nan 8.380 nan 0.000 0.547 460 V N -1.274 118.699 119.914 0.098 0.000 2.407 460 V HA -0.061 4.060 4.120 0.000 0.000 0.245 460 V C 1.240 177.406 176.094 0.119 0.000 1.041 460 V CA 1.186 63.540 62.300 0.089 0.000 1.040 460 V CB 0.278 32.133 31.823 0.054 0.000 0.671 460 V HN 0.215 nan 8.190 nan 0.000 0.455 461 V N 2.057 122.050 119.914 0.132 0.000 2.328 461 V HA 0.385 4.505 4.120 0.000 0.000 0.278 461 V C 0.387 176.634 176.094 0.255 0.000 1.021 461 V CA -0.258 62.162 62.300 0.199 0.000 0.838 461 V CB 0.995 32.873 31.823 0.091 0.000 0.999 461 V HN 0.583 nan 8.190 nan 0.000 0.447 462 T N 2.127 116.905 114.554 0.374 0.000 2.862 462 T HA 0.392 4.742 4.350 0.000 0.000 0.276 462 T C 1.114 175.870 174.700 0.093 0.000 0.974 462 T CA -0.515 61.655 62.100 0.116 0.000 0.966 462 T CB 1.484 70.310 68.868 -0.071 0.000 1.072 462 T HN 0.410 nan 8.240 nan 0.000 0.538 463 R N 0.630 121.168 120.500 0.063 0.000 2.091 463 R HA -0.121 4.219 4.340 0.000 0.000 0.238 463 R C 2.175 178.529 176.300 0.091 0.000 1.136 463 R CA 2.168 58.329 56.100 0.101 0.000 0.959 463 R CB -1.192 29.159 30.300 0.085 0.000 0.856 463 R HN 0.852 nan 8.270 nan 0.000 0.437 464 E N -0.492 119.700 120.200 -0.013 0.000 2.077 464 E HA -0.187 4.163 4.350 0.000 0.000 0.193 464 E C 1.714 178.288 176.600 -0.044 0.000 0.989 464 E CA 2.037 58.403 56.400 -0.056 0.000 0.800 464 E CB -0.337 29.275 29.700 -0.148 0.000 0.746 464 E HN 0.707 nan 8.360 nan 0.000 0.452 465 H N -0.362 118.725 119.070 0.029 0.000 2.319 465 H HA -0.132 4.424 4.556 0.000 0.000 0.297 465 H C 2.161 177.491 175.328 0.003 0.000 1.097 465 H CA 1.561 57.615 56.048 0.010 0.000 1.285 465 H CB -0.146 29.626 29.762 0.018 0.000 1.368 465 H HN 0.133 nan 8.280 nan 0.000 0.495 466 L N 0.394 121.721 121.223 0.174 0.000 2.079 466 L HA -0.211 4.130 4.340 0.000 0.000 0.210 466 L C 1.928 178.808 176.870 0.016 0.000 1.081 466 L CA 1.083 56.016 54.840 0.154 0.000 0.752 466 L CB -0.211 42.015 42.059 0.278 0.000 0.896 466 L HN 0.319 nan 8.230 nan 0.000 0.433 467 D N -0.094 120.338 120.400 0.054 0.000 2.144 467 D HA -0.131 4.509 4.640 0.000 0.000 0.200 467 D C 2.299 178.446 176.300 -0.256 0.000 0.978 467 D CA 1.097 55.017 54.000 -0.132 0.000 0.833 467 D CB -0.068 40.755 40.800 0.040 0.000 0.961 467 D HN 0.287 nan 8.370 nan 0.000 0.470 468 R N -0.508 119.919 120.500 -0.121 0.000 2.275 468 R HA 0.170 4.510 4.340 0.000 0.000 0.199 468 R C 0.871 177.095 176.300 -0.126 0.000 0.989 468 R CA -0.082 55.954 56.100 -0.107 0.000 1.016 468 R CB 0.085 30.368 30.300 -0.028 0.000 0.918 468 R HN 0.184 nan 8.270 nan 0.000 0.473 469 M N 2.471 121.985 119.600 -0.143 0.000 2.250 469 M HA -0.022 4.459 4.480 0.000 0.000 0.337 469 M C 0.568 176.757 176.300 -0.185 0.000 1.161 469 M CA 0.579 55.799 55.300 -0.134 0.000 1.088 469 M CB 0.521 33.051 32.600 -0.116 0.000 1.639 469 M HN 0.023 nan 8.290 nan 0.000 0.447 470 K N 2.152 122.474 120.400 -0.129 0.000 2.138 470 K HA 0.140 4.460 4.320 0.000 0.000 0.251 470 K C -0.241 176.275 176.600 -0.140 0.000 1.015 470 K CA -0.737 55.473 56.287 -0.129 0.000 0.917 470 K CB 0.341 32.791 32.500 -0.083 0.000 1.021 470 K HN 0.535 nan 8.250 nan 0.000 0.485 471 N N 0.584 119.204 118.700 -0.133 0.000 2.357 471 N HA -0.150 4.590 4.740 0.000 0.000 0.257 471 N C -0.186 175.262 175.510 -0.102 0.000 1.250 471 N CA 1.608 54.585 53.050 -0.121 0.000 0.862 471 N CB 0.166 38.596 38.487 -0.095 0.000 1.066 471 N HN 0.919 nan 8.380 nan 0.000 0.468 472 S N 0.658 116.287 115.700 -0.119 0.000 3.018 472 S HA -0.256 4.214 4.470 0.000 0.000 0.274 472 S C 0.434 174.981 174.600 -0.087 0.000 1.300 472 S CA 0.523 58.646 58.200 -0.128 0.000 1.179 472 S CB -2.605 60.530 63.200 -0.108 0.000 1.427 472 S HN 0.790 nan 8.310 nan 0.000 0.668 473 C N 2.218 121.473 119.300 -0.075 0.000 2.642 473 C HA 0.521 4.982 4.460 0.000 0.000 0.420 473 C C 0.825 175.797 174.990 -0.030 0.000 1.349 473 C CA -0.287 58.704 59.018 -0.045 0.000 1.821 473 C CB -1.190 26.523 27.740 -0.046 0.000 2.637 473 C HN 0.558 nan 8.230 nan 0.000 0.605 474 I N 6.217 126.783 120.570 -0.008 0.000 2.385 474 I HA 0.454 4.624 4.170 0.000 0.000 0.294 474 I C -0.298 175.829 176.117 0.017 0.000 0.988 474 I CA -0.220 61.086 61.300 0.009 0.000 1.265 474 I CB 1.423 39.436 38.000 0.023 0.000 1.388 474 I HN 0.353 nan 8.210 nan 0.000 0.480 475 V N 5.457 125.383 119.914 0.019 0.000 2.531 475 V HA 0.578 4.698 4.120 0.000 0.000 0.301 475 V C -0.295 175.816 176.094 0.029 0.000 1.034 475 V CA -0.563 61.751 62.300 0.023 0.000 0.865 475 V CB 1.494 33.331 31.823 0.025 0.000 0.995 475 V HN 1.028 nan 8.190 nan 0.000 0.424 476 C N 2.227 121.546 119.300 0.031 0.000 3.288 476 C HA 0.859 5.319 4.460 0.000 0.000 0.318 476 C C -0.983 174.025 174.990 0.031 0.000 1.356 476 C CA -0.803 58.235 59.018 0.033 0.000 1.359 476 C CB 1.684 29.447 27.740 0.037 0.000 1.688 476 C HN 0.798 nan 8.230 nan 0.000 0.467 477 N N 1.373 120.091 118.700 0.031 0.000 2.354 477 N HA 0.649 5.390 4.740 0.000 0.000 0.287 477 N C -0.141 175.388 175.510 0.031 0.000 1.016 477 N CA -0.585 52.484 53.050 0.031 0.000 0.871 477 N CB 1.426 39.929 38.487 0.027 0.000 1.299 477 N HN 0.784 nan 8.380 nan 0.000 0.482 478 M N 1.653 121.271 119.600 0.031 0.000 2.416 478 M HA 0.307 4.787 4.480 0.000 0.000 0.337 478 M C 0.900 177.223 176.300 0.038 0.000 1.074 478 M CA -0.088 55.229 55.300 0.028 0.000 0.968 478 M CB 0.400 33.007 32.600 0.013 0.000 1.472 478 M HN 0.635 nan 8.290 nan 0.000 0.539 479 G N 0.290 109.127 108.800 0.062 0.000 2.992 479 G HA2 0.161 4.122 3.960 0.000 0.000 0.195 479 G HA3 0.161 4.122 3.960 0.000 0.000 0.195 479 G C 0.013 175.007 174.900 0.157 0.000 2.032 479 G CA 0.142 45.302 45.100 0.100 0.000 0.831 479 G HN 0.473 nan 8.290 nan 0.000 0.647 480 H N -0.804 118.270 119.070 0.007 0.000 2.865 480 H HA 0.610 5.166 4.556 0.000 0.000 0.372 480 H C 0.314 175.650 175.328 0.013 0.000 1.173 480 H CA -0.184 55.869 56.048 0.008 0.000 1.147 480 H CB 1.308 31.068 29.762 -0.003 0.000 1.805 480 H HN 0.645 nan 8.280 nan 0.000 0.553 481 S N 1.167 116.731 115.700 -0.227 0.000 3.469 481 S HA -0.324 4.146 4.470 0.000 0.000 0.628 481 S C 0.657 175.142 174.600 -0.192 0.000 2.687 481 S CA 1.881 59.914 58.200 -0.279 0.000 3.829 481 S CB -1.348 61.555 63.200 -0.496 0.000 0.258 481 S HN 1.247 nan 8.310 nan 0.000 1.222 482 N N -0.095 118.499 118.700 -0.177 0.000 2.307 482 N HA 0.194 4.934 4.740 0.000 0.000 0.248 482 N C 0.197 175.668 175.510 -0.065 0.000 1.322 482 N CA 0.777 53.779 53.050 -0.081 0.000 0.861 482 N CB -0.058 38.412 38.487 -0.028 0.000 1.303 482 N HN 0.668 nan 8.380 nan 0.000 0.498 483 T N -3.625 110.855 114.554 -0.124 0.000 3.010 483 T HA 0.223 4.573 4.350 0.000 0.000 0.257 483 T C 1.062 175.762 174.700 0.001 0.000 1.020 483 T CA -0.059 62.009 62.100 -0.053 0.000 0.938 483 T CB 0.272 69.104 68.868 -0.061 0.000 1.049 483 T HN 0.021 nan 8.240 nan 0.000 0.522 484 E N 1.461 121.661 120.200 -0.001 0.000 2.077 484 E HA 0.036 4.386 4.350 0.000 0.000 0.193 484 E C 0.258 176.895 176.600 0.062 0.000 0.989 484 E CA 0.773 57.212 56.400 0.064 0.000 0.800 484 E CB -0.117 29.630 29.700 0.079 0.000 0.746 484 E HN 0.573 nan 8.360 nan 0.000 0.452 485 I N 2.105 122.706 120.570 0.052 0.000 2.365 485 I HA 0.029 4.199 4.170 0.000 0.000 0.291 485 I C 0.256 176.416 176.117 0.072 0.000 1.004 485 I CA -0.470 60.871 61.300 0.068 0.000 1.311 485 I CB 0.982 39.020 38.000 0.064 0.000 1.401 485 I HN -0.211 nan 8.210 nan 0.000 0.491 486 D N 6.104 126.556 120.400 0.087 0.000 2.551 486 D HA 0.084 4.724 4.640 0.000 0.000 0.223 486 D C 0.950 177.311 176.300 0.102 0.000 1.144 486 D CA 0.116 54.166 54.000 0.083 0.000 1.025 486 D CB 0.619 41.468 40.800 0.081 0.000 1.085 486 D HN 0.291 nan 8.370 nan 0.000 0.506 487 V N 2.866 122.845 119.914 0.109 0.000 2.427 487 V HA -0.220 3.900 4.120 0.000 0.000 0.248 487 V C 2.576 178.778 176.094 0.180 0.000 1.051 487 V CA 1.712 64.112 62.300 0.167 0.000 1.048 487 V CB -0.676 31.258 31.823 0.185 0.000 0.666 487 V HN 0.582 nan 8.190 nan 0.000 0.456 488 A N 1.059 123.943 122.820 0.106 0.000 1.958 488 A HA -0.291 4.029 4.320 0.000 0.000 0.221 488 A C 2.507 180.137 177.584 0.077 0.000 1.178 488 A CA 2.535 54.612 52.037 0.068 0.000 0.642 488 A CB -0.880 18.142 19.000 0.037 0.000 0.816 488 A HN 0.734 nan 8.150 nan 0.000 0.453 489 S N -0.643 115.109 115.700 0.087 0.000 2.507 489 S HA 0.048 4.518 4.470 0.000 0.000 0.235 489 S C 1.369 176.025 174.600 0.092 0.000 0.988 489 S CA 1.164 59.411 58.200 0.078 0.000 0.944 489 S CB -0.501 62.745 63.200 0.078 0.000 0.762 489 S HN 0.465 nan 8.310 nan 0.000 0.526 490 L N 0.520 121.834 121.223 0.152 0.000 2.592 490 L HA 0.289 4.629 4.340 0.000 0.000 0.227 490 L C 1.244 178.287 176.870 0.289 0.000 1.127 490 L CA -0.147 54.805 54.840 0.188 0.000 0.884 490 L CB -0.024 42.175 42.059 0.233 0.000 1.065 490 L HN 0.130 nan 8.230 nan 0.000 0.457 491 R N 0.748 121.333 120.500 0.142 0.000 2.978 491 R HA 0.143 4.483 4.340 0.000 0.000 0.298 491 R C 0.380 176.673 176.300 -0.012 0.000 1.296 491 R CA -0.030 56.076 56.100 0.010 0.000 1.181 491 R CB -0.800 29.442 30.300 -0.096 0.000 1.348 491 R HN 0.158 nan 8.270 nan 0.000 0.585 492 T N -2.581 111.978 114.554 0.007 0.000 2.909 492 T HA 0.329 4.679 4.350 0.000 0.000 0.286 492 T C -1.791 172.893 174.700 -0.027 0.000 1.002 492 T CA -1.901 60.189 62.100 -0.016 0.000 1.074 492 T CB 2.214 71.072 68.868 -0.017 0.000 0.984 492 T HN -0.159 nan 8.240 nan 0.000 0.495 493 P HA -0.130 nan 4.420 nan 0.000 0.218 493 P C 1.335 178.620 177.300 -0.025 0.000 1.148 493 P CA 1.152 64.237 63.100 -0.025 0.000 0.822 493 P CB -0.038 31.651 31.700 -0.018 0.000 0.784 494 E N -0.495 119.684 120.200 -0.034 0.000 2.209 494 E HA -0.118 4.232 4.350 0.000 0.000 0.196 494 E C 0.484 177.030 176.600 -0.090 0.000 0.993 494 E CA 0.615 56.987 56.400 -0.046 0.000 0.819 494 E CB -0.703 28.970 29.700 -0.046 0.000 0.745 494 E HN 0.237 nan 8.360 nan 0.000 0.477 495 L N 1.373 122.523 121.223 -0.122 0.000 2.357 495 L HA 0.317 4.658 4.340 0.000 0.000 0.273 495 L C -0.103 176.772 176.870 0.009 0.000 1.080 495 L CA -0.614 54.117 54.840 -0.181 0.000 0.803 495 L CB 1.758 43.643 42.059 -0.291 0.000 1.174 495 L HN -0.059 nan 8.230 nan 0.000 0.443 496 T N 0.498 115.060 114.554 0.014 0.000 2.797 496 T HA 0.427 4.777 4.350 0.000 0.000 0.279 496 T C -1.116 173.707 174.700 0.205 0.000 0.991 496 T CA -0.344 61.831 62.100 0.124 0.000 0.979 496 T CB 0.801 69.707 68.868 0.064 0.000 0.943 496 T HN 0.250 nan 8.240 nan 0.000 0.444 497 W N 2.015 123.290 121.300 -0.043 0.000 2.520 497 W HA 0.556 5.216 4.660 0.000 0.000 0.323 497 W C 0.224 176.740 176.519 -0.004 0.000 1.062 497 W CA -0.917 56.417 57.345 -0.017 0.000 1.215 497 W CB 0.783 30.226 29.460 -0.027 0.000 1.340 497 W HN 0.551 nan 8.180 nan 0.000 0.516 498 E N 1.731 122.044 120.200 0.189 0.000 2.246 498 E HA 0.323 4.674 4.350 0.000 0.000 0.266 498 E C -0.813 175.813 176.600 0.043 0.000 0.880 498 E CA -1.486 54.973 56.400 0.098 0.000 0.762 498 E CB 2.118 31.847 29.700 0.048 0.000 1.180 498 E HN 0.044 nan 8.360 nan 0.000 0.416 499 R N 2.352 122.877 120.500 0.041 0.000 2.248 499 R HA 0.069 4.409 4.340 0.000 0.000 0.337 499 R C 0.511 176.769 176.300 -0.070 0.000 1.085 499 R CA 0.038 56.140 56.100 0.003 0.000 0.934 499 R CB 0.167 30.483 30.300 0.027 0.000 1.034 499 R HN 0.509 nan 8.270 nan 0.000 0.465 500 V N 1.354 121.173 119.914 -0.159 0.000 3.471 500 V HA 0.397 4.517 4.120 0.000 0.000 0.258 500 V C 0.713 176.740 176.094 -0.112 0.000 1.192 500 V CA 0.307 62.490 62.300 -0.196 0.000 1.116 500 V CB -0.618 30.945 31.823 -0.432 0.000 0.792 500 V HN 0.637 nan 8.190 nan 0.000 0.459 501 R N -0.487 119.965 120.500 -0.079 0.000 2.712 501 R HA 0.412 4.752 4.340 0.000 0.000 0.272 501 R C -0.709 175.574 176.300 -0.027 0.000 1.032 501 R CA 0.025 56.098 56.100 -0.044 0.000 0.874 501 R CB 1.628 31.906 30.300 -0.037 0.000 1.256 501 R HN 0.179 nan 8.270 nan 0.000 0.468 502 S N 1.873 117.562 115.700 -0.019 0.000 2.575 502 S HA -0.020 4.450 4.470 0.000 0.000 0.295 502 S C -0.108 174.487 174.600 -0.008 0.000 1.267 502 S CA 0.906 59.096 58.200 -0.016 0.000 1.074 502 S CB 0.265 63.455 63.200 -0.017 0.000 0.829 502 S HN 0.618 nan 8.310 nan 0.000 0.497 503 Q N 0.233 120.031 119.800 -0.002 0.000 2.465 503 Q HA -0.152 4.188 4.340 0.000 0.000 0.248 503 Q C -0.814 175.200 176.000 0.023 0.000 0.819 503 Q CA 0.959 56.769 55.803 0.012 0.000 1.219 503 Q CB -2.439 26.303 28.738 0.007 0.000 1.472 503 Q HN 0.567 nan 8.270 nan 0.000 0.630 504 V N 1.381 121.303 119.914 0.015 0.000 2.482 504 V HA 0.415 4.535 4.120 0.000 0.000 0.295 504 V C -0.254 175.837 176.094 -0.005 0.000 1.026 504 V CA -0.731 61.576 62.300 0.011 0.000 0.856 504 V CB 2.234 34.053 31.823 -0.008 0.000 1.001 504 V HN -0.009 nan 8.190 nan 0.000 0.424 505 D N 2.146 122.560 120.400 0.023 0.000 2.278 505 D HA 0.384 5.024 4.640 0.000 0.000 0.245 505 D C -0.373 175.947 176.300 0.034 0.000 1.052 505 D CA -0.402 53.605 54.000 0.011 0.000 0.834 505 D CB 1.647 42.480 40.800 0.054 0.000 1.194 505 D HN 0.613 nan 8.370 nan 0.000 0.481 506 H N 0.391 119.414 119.070 -0.078 0.000 2.668 506 H HA 0.300 4.856 4.556 0.000 0.000 0.303 506 H C -0.176 175.018 175.328 -0.223 0.000 1.074 506 H CA -0.682 55.303 56.048 -0.106 0.000 1.406 506 H CB 1.280 31.022 29.762 -0.034 0.000 1.442 506 H HN -0.005 nan 8.280 nan 0.000 0.482 507 V N 6.665 126.444 119.914 -0.225 0.000 2.383 507 V HA 0.216 4.336 4.120 0.000 0.000 0.275 507 V C 0.283 176.310 176.094 -0.111 0.000 1.036 507 V CA -0.357 61.675 62.300 -0.447 0.000 0.889 507 V CB 0.811 32.194 31.823 -0.734 0.000 0.985 507 V HN 0.619 nan 8.190 nan 0.000 0.459 508 I N 3.981 124.481 120.570 -0.117 0.000 2.465 508 I HA 0.406 4.576 4.170 0.000 0.000 0.291 508 I C -0.208 175.920 176.117 0.019 0.000 1.014 508 I CA -0.417 60.934 61.300 0.086 0.000 1.093 508 I CB 1.811 39.858 38.000 0.079 0.000 1.267 508 I HN 0.515 nan 8.210 nan 0.000 0.431 509 W N 5.690 126.980 121.300 -0.017 0.000 2.253 509 W HA 0.252 4.912 4.660 0.000 0.000 0.348 509 W C -1.544 174.979 176.519 0.008 0.000 1.229 509 W CA -1.274 56.071 57.345 -0.001 0.000 1.335 509 W CB 0.912 30.365 29.460 -0.011 0.000 1.165 509 W HN 0.303 nan 8.180 nan 0.000 0.631 510 P HA -0.229 nan 4.420 nan 0.000 0.217 510 P C 0.921 178.293 177.300 0.120 0.000 1.151 510 P CA 2.056 65.231 63.100 0.125 0.000 0.849 510 P CB 0.026 31.791 31.700 0.108 0.000 0.787 511 D N -2.105 118.382 120.400 0.146 0.000 2.349 511 D HA 0.046 4.686 4.640 0.000 0.000 0.224 511 D C 1.412 177.760 176.300 0.080 0.000 1.029 511 D CA 0.831 54.885 54.000 0.090 0.000 0.879 511 D CB -0.736 40.102 40.800 0.063 0.000 0.906 511 D HN 0.276 nan 8.370 nan 0.000 0.528 512 G N 0.385 109.256 108.800 0.117 0.000 2.195 512 G HA2 -0.286 3.674 3.960 0.000 0.000 0.224 512 G HA3 -0.286 3.674 3.960 0.000 0.000 0.224 512 G C 0.247 175.202 174.900 0.092 0.000 0.990 512 G CA 0.068 45.223 45.100 0.093 0.000 0.639 512 G HN 0.551 nan 8.290 nan 0.000 0.514 513 K N 0.926 121.383 120.400 0.096 0.000 2.485 513 K HA 0.333 4.653 4.320 0.000 0.000 0.277 513 K C 0.491 177.184 176.600 0.155 0.000 0.990 513 K CA 0.104 56.405 56.287 0.024 0.000 0.994 513 K CB 0.261 32.662 32.500 -0.165 0.000 0.906 513 K HN 0.523 nan 8.250 nan 0.000 0.488 514 R N 4.064 124.590 120.500 0.044 0.000 2.628 514 R HA 0.367 4.707 4.340 0.000 0.000 0.288 514 R C -1.052 175.244 176.300 -0.008 0.000 0.980 514 R CA -0.777 55.364 56.100 0.069 0.000 0.891 514 R CB 0.848 31.108 30.300 -0.067 0.000 1.188 514 R HN 0.608 nan 8.270 nan 0.000 0.450 515 I N 0.392 121.013 120.570 0.086 0.000 2.693 515 I HA 0.522 4.692 4.170 0.000 0.000 0.303 515 I C -1.059 175.029 176.117 -0.048 0.000 1.025 515 I CA -0.959 60.343 61.300 0.004 0.000 1.086 515 I CB 2.295 40.338 38.000 0.071 0.000 1.268 515 I HN 0.243 nan 8.210 nan 0.000 0.440 516 V N 5.783 125.667 119.914 -0.050 0.000 2.333 516 V HA 0.402 4.522 4.120 0.000 0.000 0.274 516 V C -0.248 175.855 176.094 0.014 0.000 1.028 516 V CA -0.441 61.871 62.300 0.019 0.000 0.851 516 V CB 0.827 32.669 31.823 0.032 0.000 1.000 516 V HN 0.661 nan 8.190 nan 0.000 0.456 517 L N 7.113 128.329 121.223 -0.012 0.000 2.295 517 L HA 0.614 4.954 4.340 0.000 0.000 0.285 517 L C -0.579 176.300 176.870 0.015 0.000 1.035 517 L CA 0.131 54.954 54.840 -0.028 0.000 0.806 517 L CB 1.192 43.175 42.059 -0.126 0.000 1.214 517 L HN 0.496 nan 8.230 nan 0.000 0.426 518 L N 6.396 127.637 121.223 0.031 0.000 2.322 518 L HA 0.612 4.953 4.340 0.000 0.000 0.281 518 L C 1.019 177.917 176.870 0.045 0.000 1.014 518 L CA -0.655 54.208 54.840 0.040 0.000 0.815 518 L CB 1.548 43.631 42.059 0.040 0.000 1.247 518 L HN 0.908 nan 8.230 nan 0.000 0.421 519 A N 2.345 125.192 122.820 0.046 0.000 2.832 519 A HA -0.240 4.080 4.320 0.000 0.000 0.280 519 A C 0.878 178.498 177.584 0.061 0.000 1.464 519 A CA 1.223 53.285 52.037 0.043 0.000 0.804 519 A CB -2.002 17.016 19.000 0.031 0.000 1.020 519 A HN 1.002 nan 8.150 nan 0.000 0.563 520 E N -3.302 116.957 120.200 0.098 0.000 2.494 520 E HA -0.245 4.105 4.350 0.000 0.000 0.249 520 E C 1.293 177.957 176.600 0.106 0.000 1.184 520 E CA 1.251 57.739 56.400 0.147 0.000 0.727 520 E CB -2.045 27.748 29.700 0.155 0.000 1.281 520 E HN 2.499 nan 8.360 nan 0.000 0.405 521 G N -0.114 108.729 108.800 0.072 0.000 2.162 521 G HA2 -0.388 3.572 3.960 0.000 0.000 0.260 521 G HA3 -0.388 3.572 3.960 0.000 0.000 0.260 521 G C 0.380 175.297 174.900 0.028 0.000 0.976 521 G CA 0.649 45.780 45.100 0.051 0.000 0.655 521 G HN 0.317 nan 8.290 nan 0.000 0.533 522 R N -0.996 119.521 120.500 0.029 0.000 2.652 522 R HA 0.544 4.884 4.340 0.000 0.000 0.271 522 R C 0.515 176.826 176.300 0.019 0.000 1.129 522 R CA -0.959 55.149 56.100 0.014 0.000 1.200 522 R CB 0.218 30.530 30.300 0.019 0.000 1.146 522 R HN 0.090 nan 8.270 nan 0.000 0.581 523 L N 2.179 123.413 121.223 0.019 0.000 2.584 523 L HA -0.107 4.233 4.340 0.000 0.000 0.272 523 L C 1.350 178.237 176.870 0.027 0.000 1.195 523 L CA 0.651 55.507 54.840 0.027 0.000 0.920 523 L CB 0.046 42.125 42.059 0.033 0.000 1.173 523 L HN 0.581 nan 8.230 nan 0.000 0.489 524 L N 4.409 125.649 121.223 0.029 0.000 2.046 524 L HA -0.203 4.137 4.340 0.000 0.000 0.208 524 L C 2.212 179.099 176.870 0.028 0.000 1.077 524 L CA 1.773 56.632 54.840 0.030 0.000 0.747 524 L CB -0.630 41.450 42.059 0.035 0.000 0.896 524 L HN 0.944 nan 8.230 nan 0.000 0.432 525 N N -0.222 118.495 118.700 0.028 0.000 2.309 525 N HA -0.222 4.518 4.740 0.000 0.000 0.182 525 N C 1.855 177.376 175.510 0.019 0.000 1.018 525 N CA 1.809 54.875 53.050 0.027 0.000 0.876 525 N CB -0.779 37.726 38.487 0.030 0.000 0.972 525 N HN 0.479 nan 8.380 nan 0.000 0.434 526 L N 0.439 121.673 121.223 0.018 0.000 2.141 526 L HA -0.028 4.312 4.340 0.000 0.000 0.209 526 L C 1.889 178.759 176.870 0.001 0.000 1.094 526 L CA 1.056 55.901 54.840 0.008 0.000 0.763 526 L CB -0.204 41.868 42.059 0.022 0.000 0.908 526 L HN 0.197 nan 8.230 nan 0.000 0.437 527 S N -2.154 113.550 115.700 0.006 0.000 2.483 527 S HA 0.010 4.480 4.470 0.000 0.000 0.221 527 S C 1.348 175.949 174.600 0.001 0.000 1.030 527 S CA 0.041 58.240 58.200 -0.002 0.000 0.925 527 S CB 0.250 63.449 63.200 -0.003 0.000 0.795 527 S HN 0.405 nan 8.310 nan 0.000 0.511 528 C N 1.069 120.375 119.300 0.011 0.000 3.255 528 C HA 0.643 5.103 4.460 0.000 0.000 0.282 528 C C 0.866 175.870 174.990 0.024 0.000 1.441 528 C CA -0.637 58.391 59.018 0.018 0.000 1.785 528 C CB -0.857 26.898 27.740 0.026 0.000 2.583 528 C HN 0.442 nan 8.230 nan 0.000 0.615 529 S N -0.468 115.244 115.700 0.021 0.000 2.705 529 S HA 0.726 5.197 4.470 0.000 0.000 0.280 529 S C -1.126 173.483 174.600 0.015 0.000 1.174 529 S CA -0.012 58.203 58.200 0.025 0.000 0.823 529 S CB 1.728 64.948 63.200 0.034 0.000 1.162 529 S HN 0.216 nan 8.310 nan 0.000 0.487 530 T N 1.605 116.171 114.554 0.020 0.000 2.848 530 T HA 0.471 4.821 4.350 0.000 0.000 0.285 530 T C -0.908 173.805 174.700 0.023 0.000 0.995 530 T CA -0.423 61.684 62.100 0.011 0.000 0.970 530 T CB 1.420 70.296 68.868 0.013 0.000 0.976 530 T HN 0.484 nan 8.240 nan 0.000 0.441 531 V N 5.342 125.264 119.914 0.014 0.000 2.479 531 V HA 0.173 4.293 4.120 0.000 0.000 0.281 531 V C -1.912 174.208 176.094 0.043 0.000 1.031 531 V CA -1.400 60.920 62.300 0.034 0.000 1.038 531 V CB -0.132 31.703 31.823 0.021 0.000 0.981 531 V HN 0.723 nan 8.190 nan 0.000 0.478 532 P HA 0.080 nan 4.420 nan 0.000 0.266 532 P C 1.163 178.510 177.300 0.077 0.000 1.195 532 P CA 0.191 63.340 63.100 0.083 0.000 0.768 532 P CB 0.439 32.213 31.700 0.124 0.000 0.838 533 T N 1.859 116.449 114.554 0.060 0.000 2.737 533 T HA -0.223 4.127 4.350 0.000 0.000 0.269 533 T C 1.309 176.032 174.700 0.038 0.000 1.040 533 T CA 1.359 63.478 62.100 0.031 0.000 1.142 533 T CB -0.855 68.023 68.868 0.017 0.000 0.861 533 T HN 0.428 nan 8.240 nan 0.000 0.456 534 F N 1.634 121.556 119.950 -0.047 0.000 2.120 534 F HA -0.180 4.347 4.527 0.000 0.000 0.300 534 F C 2.162 177.866 175.800 -0.161 0.000 1.095 534 F CA 1.037 58.995 58.000 -0.071 0.000 1.249 534 F CB -0.346 38.616 39.000 -0.064 0.000 0.995 534 F HN -0.061 nan 8.300 nan 0.000 0.480 535 V N 0.703 120.651 119.914 0.056 0.000 2.427 535 V HA -0.278 3.842 4.120 0.000 0.000 0.248 535 V C 2.358 178.356 176.094 -0.159 0.000 1.051 535 V CA 1.744 63.980 62.300 -0.105 0.000 1.048 535 V CB -0.653 31.225 31.823 0.092 0.000 0.666 535 V HN 0.382 nan 8.190 nan 0.000 0.456 536 L N -0.191 120.982 121.223 -0.084 0.000 2.141 536 L HA -0.132 4.208 4.340 0.000 0.000 0.209 536 L C 2.662 179.463 176.870 -0.116 0.000 1.094 536 L CA 1.575 56.372 54.840 -0.071 0.000 0.763 536 L CB -0.597 41.439 42.059 -0.038 0.000 0.908 536 L HN 0.359 nan 8.230 nan 0.000 0.437 537 S N 0.141 115.736 115.700 -0.176 0.000 2.368 537 S HA -0.128 4.342 4.470 0.000 0.000 0.224 537 S C 2.041 176.555 174.600 -0.143 0.000 1.029 537 S CA 0.801 58.915 58.200 -0.143 0.000 0.988 537 S CB -0.035 63.076 63.200 -0.149 0.000 0.838 537 S HN 0.217 nan 8.310 nan 0.000 0.462 538 I N 1.595 121.879 120.570 -0.477 0.000 2.163 538 I HA -0.148 4.022 4.170 0.000 0.000 0.243 538 I C 2.462 178.446 176.117 -0.221 0.000 1.085 538 I CA 1.644 62.590 61.300 -0.589 0.000 1.347 538 I CB -1.966 35.568 38.000 -0.776 0.000 1.044 538 I HN 0.356 nan 8.210 nan 0.000 0.408 539 T N 1.175 115.638 114.554 -0.150 0.000 2.737 539 T HA -0.066 4.284 4.350 0.000 0.000 0.265 539 T C 2.071 176.759 174.700 -0.020 0.000 1.038 539 T CA 1.528 63.599 62.100 -0.047 0.000 1.144 539 T CB -0.293 68.567 68.868 -0.013 0.000 0.866 539 T HN 0.451 nan 8.240 nan 0.000 0.434 540 A N 1.351 124.152 122.820 -0.032 0.000 1.877 540 A HA -0.145 4.176 4.320 0.000 0.000 0.216 540 A C 2.556 180.134 177.584 -0.009 0.000 1.186 540 A CA 2.214 54.243 52.037 -0.013 0.000 0.620 540 A CB -1.369 17.608 19.000 -0.038 0.000 0.822 540 A HN 0.474 nan 8.150 nan 0.000 0.443 541 T N -0.039 114.502 114.554 -0.022 0.000 2.684 541 T HA -0.149 4.201 4.350 0.000 0.000 0.267 541 T C 2.004 176.707 174.700 0.004 0.000 1.036 541 T CA 2.048 64.138 62.100 -0.016 0.000 1.148 541 T CB -0.646 68.233 68.868 0.018 0.000 0.863 541 T HN 0.586 nan 8.240 nan 0.000 0.436 542 T N 2.126 116.686 114.554 0.009 0.000 2.746 542 T HA -0.133 4.218 4.350 0.000 0.000 0.267 542 T C 2.163 176.890 174.700 0.045 0.000 1.039 542 T CA 1.237 63.356 62.100 0.032 0.000 1.142 542 T CB -0.310 68.576 68.868 0.029 0.000 0.866 542 T HN 0.478 nan 8.240 nan 0.000 0.444 543 Q N 0.476 120.303 119.800 0.044 0.000 2.084 543 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 543 Q C 2.749 178.788 176.000 0.065 0.000 0.978 543 Q CA 1.367 57.206 55.803 0.060 0.000 0.844 543 Q CB -0.329 28.454 28.738 0.075 0.000 0.898 543 Q HN 0.559 nan 8.270 nan 0.000 0.426 544 A N 0.778 123.631 122.820 0.056 0.000 1.883 544 A HA -0.177 4.143 4.320 0.000 0.000 0.217 544 A C 2.039 179.665 177.584 0.071 0.000 1.186 544 A CA 1.238 53.311 52.037 0.059 0.000 0.624 544 A CB -0.685 18.337 19.000 0.037 0.000 0.822 544 A HN 0.301 nan 8.150 nan 0.000 0.444 545 L N -0.993 120.274 121.223 0.074 0.000 2.109 545 L HA -0.121 4.219 4.340 0.000 0.000 0.207 545 L C 3.061 179.984 176.870 0.088 0.000 1.086 545 L CA 0.828 55.728 54.840 0.100 0.000 0.760 545 L CB -0.487 41.647 42.059 0.125 0.000 0.910 545 L HN 0.435 nan 8.230 nan 0.000 0.437 546 A N 0.202 123.063 122.820 0.067 0.000 1.933 546 A HA -0.162 4.158 4.320 0.000 0.000 0.218 546 A C 2.251 179.859 177.584 0.040 0.000 1.175 546 A CA 1.390 53.453 52.037 0.042 0.000 0.628 546 A CB -0.609 18.410 19.000 0.031 0.000 0.814 546 A HN 0.339 nan 8.150 nan 0.000 0.444 547 L N -0.663 120.596 121.223 0.060 0.000 2.027 547 L HA -0.168 4.172 4.340 0.000 0.000 0.206 547 L C 2.499 179.433 176.870 0.107 0.000 1.074 547 L CA 1.293 56.175 54.840 0.070 0.000 0.745 547 L CB -0.501 41.599 42.059 0.069 0.000 0.898 547 L HN 0.371 nan 8.230 nan 0.000 0.433 548 I N -0.216 120.420 120.570 0.110 0.000 2.163 548 I HA -0.321 3.849 4.170 0.000 0.000 0.243 548 I C 2.650 178.855 176.117 0.147 0.000 1.085 548 I CA 1.414 62.800 61.300 0.143 0.000 1.347 548 I CB -0.252 37.821 38.000 0.122 0.000 1.044 548 I HN 0.299 nan 8.210 nan 0.000 0.408 549 E N 1.510 121.777 120.200 0.111 0.000 2.038 549 E HA -0.211 4.139 4.350 0.000 0.000 0.195 549 E C 2.136 178.801 176.600 0.108 0.000 1.000 549 E CA 1.702 58.167 56.400 0.109 0.000 0.803 549 E CB -0.410 29.343 29.700 0.089 0.000 0.750 549 E HN 0.409 nan 8.360 nan 0.000 0.448 550 L N -0.542 120.701 121.223 0.035 0.000 2.056 550 L HA -0.157 4.183 4.340 0.000 0.000 0.207 550 L C 2.468 179.393 176.870 0.091 0.000 1.078 550 L CA 1.473 56.313 54.840 -0.000 0.000 0.749 550 L CB -0.590 41.425 42.059 -0.073 0.000 0.901 550 L HN 0.272 nan 8.230 nan 0.000 0.433 551 Y N 1.029 121.332 120.300 0.006 0.000 2.181 551 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 551 Y C 2.179 178.089 175.900 0.017 0.000 1.146 551 Y CA 1.527 59.631 58.100 0.007 0.000 1.164 551 Y CB -0.148 38.319 38.460 0.012 0.000 0.982 551 Y HN 0.201 nan 8.280 nan 0.000 0.515 552 N N 0.568 119.258 118.700 -0.017 0.000 2.270 552 N HA 0.175 4.915 4.740 0.000 0.000 0.198 552 N C -0.099 175.376 175.510 -0.059 0.000 1.117 552 N CA 0.556 53.549 53.050 -0.095 0.000 0.845 552 N CB 0.062 38.565 38.487 0.026 0.000 0.980 552 N HN 0.211 nan 8.380 nan 0.000 0.486 553 A N 2.678 125.491 122.820 -0.011 0.000 2.440 553 A HA 0.297 4.617 4.320 0.000 0.000 0.251 553 A C -1.838 175.712 177.584 -0.057 0.000 1.089 553 A CA -0.845 51.203 52.037 0.018 0.000 0.779 553 A CB -0.033 19.075 19.000 0.180 0.000 1.022 553 A HN 0.033 nan 8.150 nan 0.000 0.492 554 P HA 0.415 nan 4.420 nan 0.000 0.272 554 P C 0.110 177.349 177.300 -0.101 0.000 1.223 554 P CA 0.131 63.175 63.100 -0.093 0.000 0.784 554 P CB 0.199 31.842 31.700 -0.094 0.000 0.923 555 E N 0.438 120.589 120.200 -0.082 0.000 2.608 555 E HA 0.259 4.609 4.350 0.000 0.000 0.259 555 E C 1.383 177.931 176.600 -0.087 0.000 0.951 555 E CA 0.553 56.910 56.400 -0.072 0.000 0.945 555 E CB -1.197 28.470 29.700 -0.056 0.000 0.916 555 E HN 0.892 nan 8.360 nan 0.000 0.477 556 G N 1.692 110.442 108.800 -0.082 0.000 2.268 556 G HA2 -0.367 3.593 3.960 0.000 0.000 0.240 556 G HA3 -0.367 3.593 3.960 0.000 0.000 0.240 556 G C 1.419 176.225 174.900 -0.156 0.000 1.010 556 G CA 1.019 46.066 45.100 -0.089 0.000 0.618 556 G HN 0.806 nan 8.290 nan 0.000 0.516 557 R N -0.395 119.948 120.500 -0.263 0.000 2.062 557 R HA 0.167 4.507 4.340 0.000 0.000 0.231 557 R C 0.692 176.564 176.300 -0.714 0.000 1.136 557 R CA 1.320 57.103 56.100 -0.528 0.000 0.948 557 R CB -0.093 29.772 30.300 -0.725 0.000 0.845 557 R HN 0.460 nan 8.270 nan 0.000 0.430 558 Y N -1.275 118.864 120.300 -0.267 0.000 2.567 558 Y HA 0.605 5.155 4.550 0.000 0.000 0.333 558 Y C 0.268 176.122 175.900 -0.078 0.000 1.106 558 Y CA -0.663 57.185 58.100 -0.420 0.000 1.157 558 Y CB 1.778 39.935 38.460 -0.504 0.000 1.277 558 Y HN 0.005 nan 8.280 nan 0.000 0.490 559 K N -0.905 119.698 120.400 0.338 0.000 2.575 559 K HA 0.597 4.918 4.320 0.000 0.000 0.279 559 K C -0.288 176.496 176.600 0.307 0.000 0.969 559 K CA -0.477 55.976 56.287 0.277 0.000 0.868 559 K CB 0.237 32.875 32.500 0.230 0.000 1.457 559 K HN 0.917 nan 8.250 nan 0.000 0.426 560 Q N 1.257 121.158 119.800 0.168 0.000 1.514 560 Q HA 0.139 4.479 4.340 0.000 0.000 0.092 560 Q C 0.065 176.110 176.000 0.074 0.000 0.701 560 Q CA 1.829 57.701 55.803 0.115 0.000 1.085 560 Q CB -1.314 27.476 28.738 0.088 0.000 1.390 560 Q HN 0.709 nan 8.270 nan 0.000 0.275 561 D N -1.918 118.517 120.400 0.058 0.000 2.710 561 D HA 0.396 5.036 4.640 0.000 0.000 0.276 561 D C -1.421 174.679 176.300 -0.333 0.000 1.267 561 D CA -0.385 53.515 54.000 -0.166 0.000 0.772 561 D CB 1.851 42.477 40.800 -0.289 0.000 1.299 561 D HN 0.224 nan 8.370 nan 0.000 0.421 562 V N 2.761 122.402 119.914 -0.455 0.000 2.406 562 V HA 0.365 4.486 4.120 0.000 0.000 0.272 562 V C -0.400 175.398 176.094 -0.494 0.000 1.043 562 V CA -0.091 61.957 62.300 -0.420 0.000 0.915 562 V CB 0.057 31.496 31.823 -0.639 0.000 0.988 562 V HN 0.355 nan 8.190 nan 0.000 0.466 563 Y N 3.901 124.176 120.300 -0.041 0.000 2.602 563 Y HA 0.682 5.232 4.550 0.000 0.000 0.330 563 Y C 0.228 176.133 175.900 0.008 0.000 1.114 563 Y CA -0.983 57.127 58.100 0.017 0.000 1.182 563 Y CB 1.379 39.842 38.460 0.005 0.000 1.305 563 Y HN 0.390 nan 8.280 nan 0.000 0.502 564 L N 1.611 122.974 121.223 0.234 0.000 2.352 564 L HA 0.391 4.731 4.340 0.000 0.000 0.269 564 L C -0.623 176.331 176.870 0.140 0.000 1.034 564 L CA -1.189 53.742 54.840 0.152 0.000 0.806 564 L CB 1.092 43.234 42.059 0.138 0.000 1.244 564 L HN 0.419 nan 8.230 nan 0.000 0.447 565 L N 3.417 124.701 121.223 0.102 0.000 2.540 565 L HA 0.158 4.498 4.340 0.000 0.000 0.276 565 L C -2.062 174.878 176.870 0.117 0.000 1.212 565 L CA -0.654 54.244 54.840 0.096 0.000 0.893 565 L CB -0.079 42.033 42.059 0.089 0.000 1.138 565 L HN 0.295 nan 8.230 nan 0.000 0.491 566 P HA -0.033 nan 4.420 nan 0.000 0.265 566 P C 0.155 177.512 177.300 0.095 0.000 1.187 566 P CA -0.016 63.151 63.100 0.112 0.000 0.766 566 P CB 0.457 32.219 31.700 0.104 0.000 0.820 567 K N 2.817 123.264 120.400 0.079 0.000 2.103 567 K HA -0.192 4.128 4.320 0.000 0.000 0.207 567 K C 1.586 178.232 176.600 0.075 0.000 1.048 567 K CA 1.460 57.792 56.287 0.076 0.000 0.930 567 K CB -0.022 32.513 32.500 0.057 0.000 0.716 567 K HN 0.317 nan 8.250 nan 0.000 0.444 568 K N 0.201 120.627 120.400 0.044 0.000 2.103 568 K HA -0.112 4.208 4.320 0.000 0.000 0.207 568 K C 2.119 178.784 176.600 0.109 0.000 1.048 568 K CA 1.277 57.584 56.287 0.035 0.000 0.930 568 K CB -0.091 32.401 32.500 -0.014 0.000 0.716 568 K HN 0.286 nan 8.250 nan 0.000 0.444 569 M N 0.332 120.008 119.600 0.128 0.000 2.200 569 M HA -0.136 4.344 4.480 0.000 0.000 0.265 569 M C 1.667 178.089 176.300 0.204 0.000 1.066 569 M CA 1.168 56.584 55.300 0.194 0.000 1.127 569 M CB -0.324 32.371 32.600 0.158 0.000 1.379 569 M HN 0.036 nan 8.290 nan 0.000 0.420 570 D N 0.850 121.344 120.400 0.158 0.000 2.123 570 D HA -0.156 4.485 4.640 0.000 0.000 0.196 570 D C 1.748 178.159 176.300 0.184 0.000 0.992 570 D CA 1.363 55.454 54.000 0.151 0.000 0.833 570 D CB -0.026 40.853 40.800 0.131 0.000 0.954 570 D HN 0.432 nan 8.370 nan 0.000 0.455 571 E N -0.748 119.574 120.200 0.202 0.000 2.110 571 E HA -0.205 4.145 4.350 0.000 0.000 0.193 571 E C 1.965 178.745 176.600 0.299 0.000 0.988 571 E CA 0.558 57.107 56.400 0.248 0.000 0.804 571 E CB -0.156 29.698 29.700 0.257 0.000 0.745 571 E HN 0.326 nan 8.360 nan 0.000 0.458 572 Y N 1.154 121.533 120.300 0.132 0.000 2.242 572 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 572 Y C 2.037 178.021 175.900 0.140 0.000 1.137 572 Y CA 0.618 58.791 58.100 0.122 0.000 1.181 572 Y CB -0.372 38.142 38.460 0.089 0.000 0.989 572 Y HN -0.177 nan 8.280 nan 0.000 0.527 573 V N 0.321 120.308 119.914 0.121 0.000 2.295 573 V HA -0.329 3.791 4.120 0.000 0.000 0.246 573 V C 2.722 178.933 176.094 0.195 0.000 1.049 573 V CA 1.881 64.224 62.300 0.072 0.000 1.024 573 V CB -1.637 30.226 31.823 0.067 0.000 0.648 573 V HN 0.488 nan 8.190 nan 0.000 0.447 574 A N -0.631 122.312 122.820 0.206 0.000 1.883 574 A HA -0.264 4.056 4.320 0.000 0.000 0.217 574 A C 2.572 180.324 177.584 0.279 0.000 1.186 574 A CA 2.393 54.586 52.037 0.259 0.000 0.624 574 A CB -0.965 18.183 19.000 0.246 0.000 0.822 574 A HN 0.481 nan 8.150 nan 0.000 0.444 575 S N -0.608 115.240 115.700 0.247 0.000 2.383 575 S HA -0.110 4.360 4.470 0.000 0.000 0.229 575 S C 1.894 176.593 174.600 0.165 0.000 1.030 575 S CA 1.479 59.819 58.200 0.234 0.000 1.002 575 S CB -0.510 62.869 63.200 0.298 0.000 0.829 575 S HN 0.471 nan 8.310 nan 0.000 0.467 576 L N -0.036 121.220 121.223 0.055 0.000 2.191 576 L HA -0.071 4.269 4.340 0.000 0.000 0.212 576 L C 1.981 178.762 176.870 -0.149 0.000 1.103 576 L CA 1.357 56.123 54.840 -0.123 0.000 0.769 576 L CB -0.372 41.465 42.059 -0.369 0.000 0.908 576 L HN 0.417 nan 8.230 nan 0.000 0.438 577 H N -1.673 117.412 119.070 0.024 0.000 2.563 577 H HA 0.076 4.632 4.556 0.000 0.000 0.264 577 H C 2.066 177.533 175.328 0.232 0.000 0.957 577 H CA 0.110 56.210 56.048 0.087 0.000 1.173 577 H CB 0.245 30.053 29.762 0.075 0.000 1.420 577 H HN 0.129 nan 8.280 nan 0.000 0.551 578 L N 0.853 122.290 121.223 0.356 0.000 2.043 578 L HA -0.144 4.196 4.340 0.000 0.000 0.212 578 L C -0.552 176.466 176.870 0.245 0.000 1.075 578 L CA 1.285 56.351 54.840 0.375 0.000 0.752 578 L CB -1.182 41.036 42.059 0.265 0.000 0.891 578 L HN 0.297 nan 8.230 nan 0.000 0.432 579 P HA -0.131 nan 4.420 nan 0.000 0.219 579 P C 1.515 178.794 177.300 -0.035 0.000 1.146 579 P CA 1.223 64.357 63.100 0.056 0.000 0.808 579 P CB -0.171 31.546 31.700 0.028 0.000 0.779 580 T N -1.063 113.402 114.554 -0.149 0.000 2.778 580 T HA -0.151 4.199 4.350 0.000 0.000 0.269 580 T C 0.823 175.237 174.700 -0.476 0.000 1.050 580 T CA 1.367 63.234 62.100 -0.389 0.000 1.137 580 T CB -0.778 67.715 68.868 -0.625 0.000 0.860 580 T HN 0.128 nan 8.240 nan 0.000 0.468 581 F N 0.502 120.464 119.950 0.020 0.000 2.695 581 F HA 0.312 4.839 4.527 0.000 0.000 0.303 581 F C 0.884 176.648 175.800 -0.059 0.000 1.091 581 F CA -0.902 57.078 58.000 -0.034 0.000 1.300 581 F CB -0.282 38.694 39.000 -0.040 0.000 1.071 581 F HN -0.004 nan 8.300 nan 0.000 0.578 582 D N 1.551 121.996 120.400 0.074 0.000 2.701 582 D HA -0.221 4.419 4.640 0.000 0.000 0.235 582 D C 0.244 176.431 176.300 -0.189 0.000 1.155 582 D CA 0.566 54.562 54.000 -0.006 0.000 0.649 582 D CB -0.759 40.034 40.800 -0.011 0.000 1.050 582 D HN 0.324 nan 8.370 nan 0.000 0.425 583 A N 0.942 123.742 122.820 -0.034 0.000 2.401 583 A HA 0.479 4.799 4.320 0.000 0.000 0.259 583 A C -0.169 177.357 177.584 -0.097 0.000 1.103 583 A CA -0.085 51.895 52.037 -0.095 0.000 0.789 583 A CB 0.349 19.390 19.000 0.068 0.000 1.035 583 A HN 0.520 nan 8.150 nan 0.000 0.491 584 H N 1.827 120.931 119.070 0.057 0.000 2.638 584 H HA 0.394 4.950 4.556 0.000 0.000 0.303 584 H C -0.566 174.779 175.328 0.028 0.000 1.034 584 H CA -0.810 55.264 56.048 0.044 0.000 1.225 584 H CB 1.109 30.890 29.762 0.032 0.000 1.394 584 H HN 0.587 nan 8.280 nan 0.000 0.477 585 L N 2.774 124.086 121.223 0.147 0.000 2.426 585 L HA 0.141 4.481 4.340 0.000 0.000 0.271 585 L C 0.206 177.107 176.870 0.052 0.000 1.169 585 L CA 0.355 55.236 54.840 0.069 0.000 0.836 585 L CB 0.901 42.995 42.059 0.059 0.000 1.112 585 L HN 0.585 nan 8.230 nan 0.000 0.465 586 T N 4.104 118.662 114.554 0.007 0.000 2.882 586 T HA 0.257 4.607 4.350 0.000 0.000 0.287 586 T C -0.387 174.301 174.700 -0.021 0.000 0.992 586 T CA -0.410 61.689 62.100 -0.001 0.000 1.076 586 T CB 0.830 69.691 68.868 -0.011 0.000 0.961 586 T HN 0.606 nan 8.240 nan 0.000 0.490 587 E N 2.780 122.983 120.200 0.006 0.000 2.197 587 E HA 0.361 4.711 4.350 0.000 0.000 0.281 587 E C -0.435 176.181 176.600 0.027 0.000 0.995 587 E CA -0.645 55.770 56.400 0.024 0.000 0.808 587 E CB 0.610 30.338 29.700 0.047 0.000 1.093 587 E HN 0.492 nan 8.360 nan 0.000 0.394 588 L N 3.543 124.794 121.223 0.046 0.000 2.506 588 L HA 0.062 4.402 4.340 0.000 0.000 0.281 588 L C 0.999 177.904 176.870 0.059 0.000 1.228 588 L CA 0.106 54.982 54.840 0.061 0.000 0.850 588 L CB 0.327 42.451 42.059 0.109 0.000 1.110 588 L HN 0.713 nan 8.230 nan 0.000 0.496 589 T N -2.314 112.267 114.554 0.046 0.000 2.788 589 T HA 0.080 4.430 4.350 0.000 0.000 0.287 589 T C 0.799 175.529 174.700 0.052 0.000 1.007 589 T CA -0.835 61.288 62.100 0.039 0.000 1.005 589 T CB 0.952 69.833 68.868 0.023 0.000 1.012 589 T HN 0.527 nan 8.240 nan 0.000 0.530 590 D N 0.102 120.528 120.400 0.044 0.000 2.104 590 D HA -0.154 4.487 4.640 0.000 0.000 0.194 590 D C 1.874 178.207 176.300 0.055 0.000 0.994 590 D CA 1.729 55.757 54.000 0.048 0.000 0.830 590 D CB -0.302 40.520 40.800 0.036 0.000 0.959 590 D HN 0.915 nan 8.370 nan 0.000 0.452 591 E N 0.919 121.145 120.200 0.044 0.000 2.038 591 E HA -0.255 4.095 4.350 0.000 0.000 0.195 591 E C 1.961 178.609 176.600 0.080 0.000 1.000 591 E CA 1.233 57.662 56.400 0.048 0.000 0.803 591 E CB -0.023 29.686 29.700 0.015 0.000 0.750 591 E HN 0.308 nan 8.360 nan 0.000 0.448 592 Q N 0.067 119.907 119.800 0.067 0.000 2.084 592 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 592 Q C 2.276 178.375 176.000 0.165 0.000 0.978 592 Q CA 1.371 57.240 55.803 0.110 0.000 0.844 592 Q CB -0.198 28.582 28.738 0.069 0.000 0.898 592 Q HN 0.423 nan 8.270 nan 0.000 0.426 593 A N 1.769 124.664 122.820 0.125 0.000 1.883 593 A HA -0.243 4.077 4.320 0.000 0.000 0.217 593 A C 1.940 179.592 177.584 0.113 0.000 1.186 593 A CA 1.643 53.754 52.037 0.123 0.000 0.624 593 A CB -0.345 18.716 19.000 0.102 0.000 0.822 593 A HN 0.203 nan 8.150 nan 0.000 0.444 594 K N -1.811 118.653 120.400 0.108 0.000 2.057 594 K HA -0.178 4.143 4.320 0.000 0.000 0.207 594 K C 1.999 178.674 176.600 0.126 0.000 1.049 594 K CA 1.642 57.986 56.287 0.096 0.000 0.931 594 K CB -0.457 32.096 32.500 0.088 0.000 0.714 594 K HN 0.551 nan 8.250 nan 0.000 0.440 595 Y N 1.716 122.033 120.300 0.028 0.000 2.151 595 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 595 Y C 1.725 177.643 175.900 0.030 0.000 1.166 595 Y CA 1.488 59.604 58.100 0.026 0.000 1.163 595 Y CB -0.100 38.375 38.460 0.025 0.000 0.974 595 Y HN -0.042 nan 8.280 nan 0.000 0.511 596 L N -1.249 120.020 121.223 0.076 0.000 2.529 596 L HA 0.209 4.549 4.340 0.000 0.000 0.223 596 L C 1.396 178.261 176.870 -0.009 0.000 1.113 596 L CA 0.590 55.428 54.840 -0.003 0.000 0.861 596 L CB -0.381 41.741 42.059 0.105 0.000 1.012 596 L HN 0.414 nan 8.230 nan 0.000 0.461 597 G N 1.302 110.108 108.800 0.010 0.000 2.248 597 G HA2 -0.239 3.721 3.960 0.000 0.000 0.263 597 G HA3 -0.239 3.721 3.960 0.000 0.000 0.263 597 G C -0.325 174.588 174.900 0.021 0.000 1.082 597 G CA -0.069 45.035 45.100 0.005 0.000 0.863 597 G HN 0.215 nan 8.290 nan 0.000 0.495 598 L N -0.591 120.659 121.223 0.046 0.000 2.371 598 L HA 0.495 4.835 4.340 0.000 0.000 0.262 598 L C 0.512 177.405 176.870 0.038 0.000 1.006 598 L CA -1.146 53.722 54.840 0.046 0.000 0.818 598 L CB 1.935 44.062 42.059 0.113 0.000 1.354 598 L HN 0.287 nan 8.230 nan 0.000 0.415 599 N N 1.021 119.715 118.700 -0.010 0.000 2.530 599 N HA 0.074 4.815 4.740 0.000 0.000 0.273 599 N C 0.466 175.995 175.510 0.032 0.000 1.173 599 N CA -0.379 52.664 53.050 -0.012 0.000 0.967 599 N CB 1.127 39.577 38.487 -0.062 0.000 1.109 599 N HN 0.612 nan 8.380 nan 0.000 0.453 600 K N 1.735 122.186 120.400 0.085 0.000 2.218 600 K HA -0.109 4.212 4.320 0.000 0.000 0.205 600 K C 0.523 177.253 176.600 0.216 0.000 1.046 600 K CA 1.227 57.616 56.287 0.170 0.000 0.933 600 K CB 0.047 32.615 32.500 0.113 0.000 0.728 600 K HN 0.556 nan 8.250 nan 0.000 0.454 601 N N -0.138 118.592 118.700 0.050 0.000 2.236 601 N HA 0.073 4.813 4.740 0.000 0.000 0.196 601 N C 0.381 175.724 175.510 -0.279 0.000 1.114 601 N CA 0.732 53.787 53.050 0.009 0.000 0.859 601 N CB 1.197 39.674 38.487 -0.016 0.000 0.982 601 N HN 0.263 nan 8.380 nan 0.000 0.493 602 G N 1.827 110.215 108.800 -0.687 0.000 2.757 602 G HA2 -0.182 3.778 3.960 0.000 0.000 0.638 602 G HA3 -0.182 3.778 3.960 0.000 0.000 0.638 602 G C -3.016 171.592 174.900 -0.486 0.000 1.344 602 G CA -0.988 43.398 45.100 -1.191 0.000 0.855 602 G HN 0.043 nan 8.290 nan 0.000 0.537 603 P HA 0.457 nan 4.420 nan 0.000 0.275 603 P C 0.350 177.405 177.300 -0.408 0.000 1.227 603 P CA -0.296 62.565 63.100 -0.398 0.000 0.781 603 P CB 0.419 32.035 31.700 -0.139 0.000 0.906 604 F N 0.786 120.766 119.950 0.049 0.000 2.512 604 F HA 0.112 4.639 4.527 0.000 0.000 0.296 604 F C 1.380 177.204 175.800 0.041 0.000 1.110 604 F CA 1.058 59.086 58.000 0.046 0.000 1.446 604 F CB -0.136 38.896 39.000 0.053 0.000 1.092 604 F HN 0.087 nan 8.300 nan 0.000 0.554 605 K N 0.834 121.326 120.400 0.154 0.000 2.469 605 K HA 0.393 4.713 4.320 0.000 0.000 0.254 605 K C -2.615 174.022 176.600 0.062 0.000 0.939 605 K CA -1.741 54.608 56.287 0.104 0.000 0.812 605 K CB 1.742 34.307 32.500 0.110 0.000 1.301 605 K HN -0.183 nan 8.250 nan 0.000 0.433 606 P HA 0.000 nan 4.420 nan 0.000 0.216 606 P CA 0.000 63.121 63.100 0.035 0.000 0.800 606 P CB 0.000 31.717 31.700 0.028 0.000 0.726