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 3gig_1_B DATA FIRST_RESID 164 DATA SEQUENCE LEDANERIAE LVKLEERQRI ARDLXDTLGQ KLSLIGLKSD LARKLIYKDP DATA SEQUENCE EQAARELKSV QQTARTSLNE VRKIVSSMKG IRLKDELINI KQILEAADIM DATA SEQUENCE FIYEEEKWPE NISLLNENIL SMCLKEAVTN VVKHSQAKTC RVDIQQLWKE DATA SEQUENCE VVITVSDDGT FKGEENSFSK GHGLLGMRER LEFANGSLHI DTENGTKLTM DATA SEQUENCE AIPNN 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 164 L HA 0.000 nan 4.340 nan 0.000 0.249 164 L C 0.000 176.870 176.870 0.000 0.000 1.165 164 L CA 0.000 54.840 54.840 0.001 0.000 0.813 164 L CB 0.000 42.060 42.059 0.001 0.000 0.961 165 E N 0.086 120.286 120.200 0.000 0.000 2.208 165 E HA -0.319 4.031 4.350 0.001 0.000 0.202 165 E C 0.913 177.512 176.600 -0.000 0.000 1.014 165 E CA 2.201 58.601 56.400 -0.000 0.000 0.819 165 E CB -0.092 29.608 29.700 -0.000 0.000 0.735 165 E HN 0.662 nan 8.360 nan 0.000 0.469 166 D N -0.228 120.172 120.400 -0.000 0.000 2.461 166 D HA 0.235 4.875 4.640 0.001 0.000 0.266 166 D C 1.864 178.163 176.300 -0.001 0.000 1.085 166 D CA 1.264 55.263 54.000 -0.001 0.000 0.887 166 D CB 0.102 40.902 40.800 -0.001 0.000 1.309 166 D HN 0.113 nan 8.370 nan 0.000 0.498 167 A N 0.987 123.807 122.820 -0.000 0.000 1.873 167 A HA -0.261 4.059 4.320 0.001 0.000 0.218 167 A C 2.068 179.652 177.584 -0.000 0.000 1.193 167 A CA 1.970 54.006 52.037 -0.000 0.000 0.629 167 A CB -1.003 17.997 19.000 -0.000 0.000 0.826 167 A HN 0.270 nan 8.150 nan 0.000 0.447 168 N N -0.523 118.177 118.700 -0.000 0.000 2.019 168 N HA -0.193 4.547 4.740 0.001 0.000 0.198 168 N C 1.754 177.263 175.510 -0.000 0.000 1.065 168 N CA 2.837 55.887 53.050 0.000 0.000 0.881 168 N CB -0.642 37.845 38.487 0.000 0.000 1.079 168 N HN 0.576 nan 8.380 nan 0.000 0.460 169 E N -0.455 119.745 120.200 -0.001 0.000 2.502 169 E HA 0.116 4.466 4.350 0.001 0.000 0.194 169 E C 2.021 178.620 176.600 -0.002 0.000 1.062 169 E CA 1.186 57.585 56.400 -0.002 0.000 0.867 169 E CB -0.876 28.823 29.700 -0.002 0.000 0.888 169 E HN 0.597 nan 8.360 nan 0.000 0.510 170 R N 0.316 120.815 120.500 -0.002 0.000 2.066 170 R HA 0.245 4.586 4.340 0.001 0.000 0.224 170 R C 2.321 178.620 176.300 -0.002 0.000 1.122 170 R CA 1.299 57.398 56.100 -0.002 0.000 0.974 170 R CB -0.767 29.532 30.300 -0.002 0.000 0.871 170 R HN 0.427 nan 8.270 nan 0.000 0.435 171 I N 1.581 122.150 120.570 -0.001 0.000 2.493 171 I HA -0.054 4.117 4.170 0.001 0.000 0.254 171 I C 2.812 178.929 176.117 -0.001 0.000 1.160 171 I CA 1.059 62.358 61.300 -0.001 0.000 1.445 171 I CB -0.484 37.516 38.000 -0.001 0.000 1.086 171 I HN 0.476 nan 8.210 nan 0.000 0.433 172 A N 0.790 123.610 122.820 -0.001 0.000 1.829 172 A HA -0.264 4.057 4.320 0.001 0.000 0.216 172 A C 2.447 180.029 177.584 -0.003 0.000 1.207 172 A CA 2.540 54.575 52.037 -0.002 0.000 0.622 172 A CB -1.398 17.600 19.000 -0.002 0.000 0.846 172 A HN 0.387 nan 8.150 nan 0.000 0.447 173 E N -0.269 119.929 120.200 -0.003 0.000 2.393 173 E HA -0.080 4.270 4.350 0.001 0.000 0.201 173 E C 1.729 178.326 176.600 -0.004 0.000 1.025 173 E CA 1.482 57.880 56.400 -0.004 0.000 0.856 173 E CB -0.875 28.823 29.700 -0.005 0.000 0.771 173 E HN 0.614 nan 8.360 nan 0.000 0.526 174 L N -0.292 120.929 121.223 -0.003 0.000 2.249 174 L HA -0.027 4.314 4.340 0.001 0.000 0.207 174 L C 2.683 179.551 176.870 -0.002 0.000 1.090 174 L CA 1.029 55.867 54.840 -0.002 0.000 0.802 174 L CB -0.043 42.015 42.059 -0.002 0.000 0.947 174 L HN 0.397 nan 8.230 nan 0.000 0.453 175 V N -1.927 117.986 119.914 -0.002 0.000 2.591 175 V HA -0.135 3.986 4.120 0.001 0.000 0.249 175 V C 2.317 178.409 176.094 -0.002 0.000 1.053 175 V CA 0.928 63.227 62.300 -0.002 0.000 1.068 175 V CB -0.711 31.111 31.823 -0.001 0.000 0.689 175 V HN 0.309 nan 8.190 nan 0.000 0.462 176 K N 1.062 121.460 120.400 -0.003 0.000 2.015 176 K HA -0.248 4.073 4.320 0.001 0.000 0.220 176 K C 2.419 179.017 176.600 -0.004 0.000 1.055 176 K CA 2.752 59.037 56.287 -0.004 0.000 0.951 176 K CB -0.916 31.581 32.500 -0.005 0.000 0.725 176 K HN 0.507 nan 8.250 nan 0.000 0.449 177 L N 0.959 122.180 121.223 -0.004 0.000 2.265 177 L HA -0.132 4.208 4.340 0.001 0.000 0.215 177 L C 2.495 179.363 176.870 -0.003 0.000 1.117 177 L CA 2.727 57.565 54.840 -0.004 0.000 0.782 177 L CB -2.235 39.822 42.059 -0.004 0.000 0.914 177 L HN 0.524 nan 8.230 nan 0.000 0.441 178 E N -0.528 119.671 120.200 -0.002 0.000 2.017 178 E HA -0.270 4.081 4.350 0.001 0.000 0.193 178 E C 2.062 178.661 176.600 -0.002 0.000 0.997 178 E CA 1.165 57.564 56.400 -0.002 0.000 0.804 178 E CB -0.676 29.023 29.700 -0.002 0.000 0.757 178 E HN 0.824 nan 8.360 nan 0.000 0.448 179 E N -0.522 119.677 120.200 -0.002 0.000 2.358 179 E HA -0.095 4.256 4.350 0.001 0.000 0.195 179 E C 2.314 178.912 176.600 -0.002 0.000 1.010 179 E CA 0.496 56.895 56.400 -0.002 0.000 0.856 179 E CB 0.002 29.701 29.700 -0.002 0.000 0.795 179 E HN 0.438 nan 8.360 nan 0.000 0.504 180 R N 0.399 120.897 120.500 -0.003 0.000 2.092 180 R HA -0.148 4.192 4.340 0.001 0.000 0.231 180 R C 2.225 178.523 176.300 -0.003 0.000 1.119 180 R CA 1.349 57.447 56.100 -0.004 0.000 0.970 180 R CB 0.007 30.304 30.300 -0.005 0.000 0.864 180 R HN -0.021 nan 8.270 nan 0.000 0.440 181 Q N 0.503 120.301 119.800 -0.003 0.000 2.050 181 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 181 Q C 2.042 178.040 176.000 -0.002 0.000 0.980 181 Q CA 1.902 57.703 55.803 -0.003 0.000 0.840 181 Q CB -0.665 28.072 28.738 -0.002 0.000 0.898 181 Q HN 0.627 nan 8.270 nan 0.000 0.424 182 R N 0.901 121.400 120.500 -0.002 0.000 2.200 182 R HA -0.032 4.308 4.340 0.001 0.000 0.234 182 R C 1.751 178.050 176.300 -0.002 0.000 1.127 182 R CA 1.902 58.001 56.100 -0.002 0.000 0.989 182 R CB -0.720 29.579 30.300 -0.001 0.000 0.869 182 R HN 0.514 nan 8.270 nan 0.000 0.459 183 I N 0.007 120.576 120.570 -0.002 0.000 2.494 183 I HA 0.076 4.247 4.170 0.001 0.000 0.250 183 I C 2.282 178.397 176.117 -0.003 0.000 1.112 183 I CA 0.800 62.099 61.300 -0.002 0.000 1.438 183 I CB -0.307 37.692 38.000 -0.003 0.000 1.111 183 I HN 0.356 nan 8.210 nan 0.000 0.431 184 A N 1.082 123.900 122.820 -0.003 0.000 1.902 184 A HA -0.252 4.068 4.320 0.001 0.000 0.217 184 A C 2.410 179.992 177.584 -0.002 0.000 1.181 184 A CA 1.748 53.783 52.037 -0.003 0.000 0.623 184 A CB -0.666 18.332 19.000 -0.003 0.000 0.818 184 A HN 0.374 nan 8.150 nan 0.000 0.443 185 R N -0.468 120.031 120.500 -0.002 0.000 2.120 185 R HA -0.171 4.170 4.340 0.001 0.000 0.234 185 R C 0.944 177.243 176.300 -0.002 0.000 1.123 185 R CA 1.840 57.939 56.100 -0.002 0.000 0.975 185 R CB -0.361 29.939 30.300 -0.002 0.000 0.866 185 R HN 0.374 nan 8.270 nan 0.000 0.446 186 D N 0.424 120.823 120.400 -0.002 0.000 2.224 186 D HA -0.019 4.621 4.640 0.001 0.000 0.205 186 D C 0.834 177.133 176.300 -0.002 0.000 0.965 186 D CA 0.375 54.374 54.000 -0.002 0.000 0.852 186 D CB 0.058 40.858 40.800 -0.001 0.000 0.947 186 D HN 0.088 nan 8.370 nan 0.000 0.494 190 T N 0.639 115.192 114.554 -0.001 0.000 2.571 190 T HA -0.002 4.349 4.350 0.001 0.000 0.255 190 T C 2.146 176.845 174.700 -0.001 0.000 1.100 190 T CA 0.972 63.071 62.100 -0.001 0.000 1.199 190 T CB -0.879 67.989 68.868 -0.001 0.000 0.870 190 T HN 0.113 nan 8.240 nan 0.000 0.399 191 L N 1.350 122.572 121.223 -0.002 0.000 2.353 191 L HA 0.063 4.404 4.340 0.001 0.000 0.220 191 L C 2.765 179.634 176.870 -0.002 0.000 1.133 191 L CA 1.024 55.863 54.840 -0.002 0.000 0.798 191 L CB -1.039 41.019 42.059 -0.002 0.000 0.922 191 L HN 0.659 nan 8.230 nan 0.000 0.445 192 G N -1.010 107.789 108.800 -0.002 0.000 2.662 192 G HA2 -0.288 3.672 3.960 0.001 0.000 0.215 192 G HA3 -0.288 3.672 3.960 0.001 0.000 0.215 192 G C 1.534 176.433 174.900 -0.001 0.000 1.310 192 G CA 1.225 46.324 45.100 -0.002 0.000 0.849 192 G HN 0.344 nan 8.290 nan 0.000 0.568 193 Q N -0.139 119.660 119.800 -0.001 0.000 2.045 193 Q HA -0.346 3.994 4.340 0.001 0.000 0.215 193 Q C 2.711 178.710 176.000 -0.001 0.000 1.026 193 Q CA 4.555 60.357 55.803 -0.001 0.000 0.885 193 Q CB -1.626 27.111 28.738 -0.001 0.000 0.984 193 Q HN 0.943 nan 8.270 nan 0.000 0.414 194 K N 0.132 120.531 120.400 -0.001 0.000 2.015 194 K HA -0.005 4.315 4.320 0.001 0.000 0.216 194 K C 2.400 178.999 176.600 -0.002 0.000 1.052 194 K CA 1.860 58.146 56.287 -0.002 0.000 0.937 194 K CB -1.156 31.343 32.500 -0.002 0.000 0.719 194 K HN 0.644 nan 8.250 nan 0.000 0.446 195 L N 0.477 121.699 121.223 -0.002 0.000 2.275 195 L HA -0.106 4.235 4.340 0.001 0.000 0.215 195 L C 2.752 179.621 176.870 -0.001 0.000 1.119 195 L CA 1.087 55.926 54.840 -0.002 0.000 0.790 195 L CB 0.046 42.104 42.059 -0.002 0.000 0.919 195 L HN 0.449 nan 8.230 nan 0.000 0.443 196 S N -0.549 115.150 115.700 -0.001 0.000 2.362 196 S HA -0.122 4.349 4.470 0.001 0.000 0.221 196 S C 1.815 176.415 174.600 -0.001 0.000 1.032 196 S CA 0.799 58.998 58.200 -0.001 0.000 0.973 196 S CB -0.127 63.072 63.200 -0.001 0.000 0.849 196 S HN 0.323 nan 8.310 nan 0.000 0.465 197 L N 1.791 123.013 121.223 -0.001 0.000 2.081 197 L HA -0.117 4.223 4.340 0.001 0.000 0.212 197 L C 1.956 178.825 176.870 -0.002 0.000 1.080 197 L CA 1.455 56.294 54.840 -0.001 0.000 0.754 197 L CB -0.327 41.731 42.059 -0.001 0.000 0.893 197 L HN 0.349 nan 8.230 nan 0.000 0.433 198 I N -1.002 119.566 120.570 -0.002 0.000 2.179 198 I HA -0.260 3.911 4.170 0.001 0.000 0.242 198 I C 2.519 178.635 176.117 -0.002 0.000 1.088 198 I CA 1.366 62.664 61.300 -0.002 0.000 1.357 198 I CB -1.279 36.719 38.000 -0.002 0.000 1.051 198 I HN 0.444 nan 8.210 nan 0.000 0.409 199 G N 1.571 110.371 108.800 -0.001 0.000 2.553 199 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 199 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 199 G C 1.666 176.566 174.900 -0.000 0.000 1.195 199 G CA 0.848 45.948 45.100 -0.001 0.000 0.779 199 G HN 0.274 nan 8.290 nan 0.000 0.577 200 L N 0.207 121.430 121.223 -0.000 0.000 1.990 200 L HA -0.144 4.196 4.340 0.001 0.000 0.213 200 L C 3.104 179.974 176.870 -0.000 0.000 1.072 200 L CA 1.748 56.588 54.840 0.000 0.000 0.755 200 L CB -0.451 41.608 42.059 0.000 0.000 0.889 200 L HN 0.179 nan 8.230 nan 0.000 0.432 201 K N -0.255 120.144 120.400 -0.002 0.000 2.097 201 K HA -0.090 4.231 4.320 0.001 0.000 0.206 201 K C 2.231 178.829 176.600 -0.004 0.000 1.049 201 K CA 1.202 57.488 56.287 -0.003 0.000 0.933 201 K CB -0.475 32.023 32.500 -0.004 0.000 0.717 201 K HN 0.193 nan 8.250 nan 0.000 0.442 202 S N 1.761 117.459 115.700 -0.004 0.000 2.369 202 S HA -0.222 4.248 4.470 0.001 0.000 0.225 202 S C 1.742 176.340 174.600 -0.002 0.000 1.043 202 S CA 2.006 60.204 58.200 -0.004 0.000 1.074 202 S CB -0.401 62.798 63.200 -0.002 0.000 0.962 202 S HN 0.364 nan 8.310 nan 0.000 0.433 203 D N 0.696 121.096 120.400 0.001 0.000 2.077 203 D HA -0.090 4.550 4.640 0.001 0.000 0.193 203 D C 1.979 178.282 176.300 0.006 0.000 0.989 203 D CA 0.938 54.940 54.000 0.004 0.000 0.831 203 D CB -0.482 40.321 40.800 0.005 0.000 0.979 203 D HN 0.182 nan 8.370 nan 0.000 0.449 204 L N 0.544 121.770 121.223 0.004 0.000 2.064 204 L HA -0.236 4.104 4.340 0.001 0.000 0.216 204 L C 2.109 178.980 176.870 0.001 0.000 1.077 204 L CA 2.499 57.342 54.840 0.004 0.000 0.766 204 L CB -0.944 41.116 42.059 0.002 0.000 0.890 204 L HN 0.111 nan 8.230 nan 0.000 0.435 205 A N -0.675 122.142 122.820 -0.005 0.000 1.883 205 A HA -0.266 4.054 4.320 0.001 0.000 0.217 205 A C 2.545 180.119 177.584 -0.016 0.000 1.186 205 A CA 1.930 53.958 52.037 -0.014 0.000 0.624 205 A CB -0.691 18.299 19.000 -0.018 0.000 0.822 205 A HN 0.523 nan 8.150 nan 0.000 0.444 206 R N -0.495 120.002 120.500 -0.005 0.000 2.096 206 R HA -0.166 4.175 4.340 0.001 0.000 0.235 206 R C 2.594 178.910 176.300 0.026 0.000 1.127 206 R CA 2.003 58.105 56.100 0.003 0.000 0.968 206 R CB -0.327 29.982 30.300 0.015 0.000 0.861 206 R HN 0.539 nan 8.270 nan 0.000 0.440 207 K N 0.943 121.361 120.400 0.029 0.000 2.002 207 K HA -0.087 4.233 4.320 0.001 0.000 0.209 207 K C 1.943 178.577 176.600 0.056 0.000 1.048 207 K CA 1.709 58.025 56.287 0.047 0.000 0.930 207 K CB -1.167 31.353 32.500 0.033 0.000 0.714 207 K HN 0.253 nan 8.250 nan 0.000 0.438 208 L N 0.578 121.817 121.223 0.026 0.000 2.622 208 L HA 0.084 4.424 4.340 0.001 0.000 0.233 208 L C 2.396 179.255 176.870 -0.017 0.000 1.156 208 L CA 0.213 55.065 54.840 0.020 0.000 0.866 208 L CB -0.783 41.278 42.059 0.003 0.000 0.980 208 L HN 0.267 nan 8.230 nan 0.000 0.448 209 I N -0.223 120.305 120.570 -0.069 0.000 2.143 209 I HA -0.401 3.769 4.170 0.001 0.000 0.245 209 I C 2.343 178.250 176.117 -0.350 0.000 1.068 209 I CA 2.194 63.341 61.300 -0.254 0.000 1.326 209 I CB -0.272 37.460 38.000 -0.447 0.000 1.028 209 I HN 0.249 nan 8.210 nan 0.000 0.412 210 Y N -0.068 120.232 120.300 -0.000 0.000 2.222 210 Y HA -0.024 4.526 4.550 0.001 0.000 0.290 210 Y C 2.790 178.690 175.900 -0.000 0.000 1.123 210 Y CA 1.141 59.241 58.100 -0.000 0.000 1.120 210 Y CB -1.222 37.238 38.460 -0.000 0.000 1.060 210 Y HN -0.058 nan 8.280 nan 0.000 0.508 211 K N 0.228 120.741 120.400 0.189 0.000 2.107 211 K HA -0.210 4.111 4.320 0.001 0.000 0.211 211 K C 0.419 177.054 176.600 0.059 0.000 1.049 211 K CA 2.317 58.663 56.287 0.097 0.000 0.927 211 K CB -0.784 31.759 32.500 0.071 0.000 0.714 211 K HN 0.421 nan 8.250 nan 0.000 0.452 212 D N -2.431 117.993 120.400 0.039 0.000 2.634 212 D HA 0.256 4.897 4.640 0.001 0.000 0.236 212 D C -2.669 173.625 176.300 -0.010 0.000 1.323 212 D CA -1.700 52.309 54.000 0.014 0.000 0.884 212 D CB 1.378 42.186 40.800 0.012 0.000 1.496 212 D HN -0.051 nan 8.370 nan 0.000 0.525 213 P HA -0.100 nan 4.420 nan 0.000 0.221 213 P C 1.226 178.504 177.300 -0.038 0.000 1.145 213 P CA 0.749 63.816 63.100 -0.056 0.000 0.795 213 P CB 0.554 32.214 31.700 -0.066 0.000 0.775 214 E N -0.230 119.957 120.200 -0.021 0.000 2.007 214 E HA -0.214 4.136 4.350 0.001 0.000 0.194 214 E C 2.072 178.662 176.600 -0.016 0.000 0.999 214 E CA 1.285 57.675 56.400 -0.016 0.000 0.811 214 E CB -0.864 28.831 29.700 -0.009 0.000 0.762 214 E HN 0.161 nan 8.360 nan 0.000 0.450 215 Q N 0.741 120.534 119.800 -0.012 0.000 2.135 215 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 215 Q C 1.907 177.898 176.000 -0.015 0.000 0.981 215 Q CA 1.886 57.683 55.803 -0.010 0.000 0.856 215 Q CB -0.526 28.209 28.738 -0.005 0.000 0.902 215 Q HN 0.274 nan 8.270 nan 0.000 0.425 216 A N 0.458 123.264 122.820 -0.022 0.000 1.859 216 A HA -0.222 4.099 4.320 0.001 0.000 0.218 216 A C 2.310 179.876 177.584 -0.030 0.000 1.209 216 A CA 2.686 54.704 52.037 -0.031 0.000 0.639 216 A CB -1.618 17.351 19.000 -0.053 0.000 0.835 216 A HN 0.553 nan 8.150 nan 0.000 0.450 217 A N -0.066 122.734 122.820 -0.033 0.000 1.870 217 A HA -0.316 4.004 4.320 0.001 0.000 0.219 217 A C 2.201 179.774 177.584 -0.019 0.000 1.224 217 A CA 2.315 54.336 52.037 -0.027 0.000 0.650 217 A CB -0.799 18.186 19.000 -0.026 0.000 0.836 217 A HN 0.632 nan 8.150 nan 0.000 0.454 218 R N -0.948 119.542 120.500 -0.016 0.000 2.119 218 R HA -0.220 4.121 4.340 0.001 0.000 0.246 218 R C 2.124 178.418 176.300 -0.010 0.000 1.146 218 R CA 1.682 57.775 56.100 -0.011 0.000 0.962 218 R CB -0.496 29.798 30.300 -0.009 0.000 0.863 218 R HN 0.574 nan 8.270 nan 0.000 0.442 219 E N 0.973 121.167 120.200 -0.011 0.000 2.038 219 E HA -0.117 4.233 4.350 0.001 0.000 0.195 219 E C 2.004 178.597 176.600 -0.011 0.000 1.000 219 E CA 1.108 57.502 56.400 -0.010 0.000 0.803 219 E CB -0.204 29.490 29.700 -0.010 0.000 0.750 219 E HN 0.240 nan 8.360 nan 0.000 0.448 220 L N -0.223 120.991 121.223 -0.014 0.000 2.191 220 L HA -0.182 4.159 4.340 0.001 0.000 0.212 220 L C 2.596 179.459 176.870 -0.012 0.000 1.103 220 L CA 1.665 56.496 54.840 -0.014 0.000 0.769 220 L CB -1.130 40.918 42.059 -0.019 0.000 0.908 220 L HN 0.181 nan 8.230 nan 0.000 0.438 221 K N 0.240 120.633 120.400 -0.011 0.000 2.002 221 K HA -0.209 4.112 4.320 0.001 0.000 0.209 221 K C 2.315 178.911 176.600 -0.007 0.000 1.048 221 K CA 1.892 58.174 56.287 -0.009 0.000 0.930 221 K CB -1.318 31.177 32.500 -0.009 0.000 0.714 221 K HN 0.219 nan 8.250 nan 0.000 0.438 222 S N 0.021 115.717 115.700 -0.007 0.000 2.370 222 S HA -0.145 4.326 4.470 0.001 0.000 0.226 222 S C 2.086 176.683 174.600 -0.005 0.000 1.033 222 S CA 1.520 59.717 58.200 -0.005 0.000 1.011 222 S CB -0.539 62.658 63.200 -0.005 0.000 0.852 222 S HN 0.370 nan 8.310 nan 0.000 0.457 223 V N 1.583 121.493 119.914 -0.006 0.000 2.219 223 V HA -0.296 3.825 4.120 0.001 0.000 0.248 223 V C 2.610 178.700 176.094 -0.005 0.000 1.053 223 V CA 2.495 64.791 62.300 -0.006 0.000 1.009 223 V CB -1.019 30.800 31.823 -0.007 0.000 0.636 223 V HN 0.559 nan 8.190 nan 0.000 0.445 224 Q N -0.823 118.973 119.800 -0.006 0.000 2.096 224 Q HA -0.318 4.022 4.340 0.001 0.000 0.208 224 Q C 2.357 178.354 176.000 -0.005 0.000 0.993 224 Q CA 2.327 58.126 55.803 -0.006 0.000 0.862 224 Q CB -0.286 28.449 28.738 -0.006 0.000 0.915 224 Q HN 0.685 nan 8.270 nan 0.000 0.416 225 Q N -0.453 119.344 119.800 -0.004 0.000 1.978 225 Q HA -0.272 4.069 4.340 0.001 0.000 0.211 225 Q C 2.395 178.393 176.000 -0.003 0.000 1.013 225 Q CA 2.308 58.109 55.803 -0.004 0.000 0.869 225 Q CB -0.616 28.119 28.738 -0.004 0.000 0.953 225 Q HN 0.615 nan 8.270 nan 0.000 0.415 226 T N -1.064 113.488 114.554 -0.003 0.000 2.684 226 T HA -0.178 4.173 4.350 0.001 0.000 0.267 226 T C 1.943 176.641 174.700 -0.003 0.000 1.036 226 T CA 1.564 63.662 62.100 -0.003 0.000 1.148 226 T CB -0.442 68.424 68.868 -0.003 0.000 0.863 226 T HN 0.350 nan 8.240 nan 0.000 0.436 227 A N 2.124 124.942 122.820 -0.003 0.000 1.902 227 A HA 0.076 4.396 4.320 0.001 0.000 0.217 227 A C 2.888 180.471 177.584 -0.003 0.000 1.181 227 A CA 2.865 54.900 52.037 -0.003 0.000 0.623 227 A CB -1.486 17.512 19.000 -0.003 0.000 0.818 227 A HN 0.813 nan 8.150 nan 0.000 0.443 228 R N -0.339 120.160 120.500 -0.003 0.000 2.081 228 R HA -0.115 4.226 4.340 0.001 0.000 0.235 228 R C 2.479 178.778 176.300 -0.002 0.000 1.131 228 R CA 2.600 58.699 56.100 -0.002 0.000 0.960 228 R CB -2.300 27.998 30.300 -0.003 0.000 0.856 228 R HN 0.927 nan 8.270 nan 0.000 0.436 229 T N -2.007 112.545 114.554 -0.002 0.000 2.746 229 T HA -0.145 4.205 4.350 0.001 0.000 0.267 229 T C 2.206 176.905 174.700 -0.001 0.000 1.039 229 T CA 1.800 63.899 62.100 -0.002 0.000 1.142 229 T CB -0.430 68.438 68.868 -0.002 0.000 0.866 229 T HN 0.408 nan 8.240 nan 0.000 0.444 230 S N 1.690 117.389 115.700 -0.002 0.000 2.368 230 S HA 0.076 4.546 4.470 0.001 0.000 0.225 230 S C 1.983 176.582 174.600 -0.002 0.000 1.030 230 S CA 0.755 58.955 58.200 -0.002 0.000 0.999 230 S CB -0.541 62.657 63.200 -0.002 0.000 0.844 230 S HN 0.274 nan 8.310 nan 0.000 0.459 231 L N 2.397 123.619 121.223 -0.002 0.000 2.083 231 L HA -0.082 4.258 4.340 0.001 0.000 0.209 231 L C 2.260 179.130 176.870 -0.001 0.000 1.083 231 L CA 1.528 56.367 54.840 -0.001 0.000 0.752 231 L CB -1.524 40.534 42.059 -0.001 0.000 0.899 231 L HN 0.338 nan 8.230 nan 0.000 0.433 232 N N 0.299 118.998 118.700 -0.001 0.000 2.166 232 N HA -0.217 4.524 4.740 0.001 0.000 0.186 232 N C 1.680 177.190 175.510 0.000 0.000 1.019 232 N CA 1.478 54.528 53.050 -0.000 0.000 0.856 232 N CB 0.082 38.569 38.487 -0.000 0.000 0.993 232 N HN 0.366 nan 8.380 nan 0.000 0.426 233 E N -0.360 119.840 120.200 -0.000 0.000 2.051 233 E HA -0.124 4.226 4.350 0.001 0.000 0.192 233 E C 1.956 178.556 176.600 0.000 0.000 0.991 233 E CA 1.186 57.586 56.400 0.000 0.000 0.799 233 E CB -0.202 29.498 29.700 -0.000 0.000 0.748 233 E HN 0.201 nan 8.360 nan 0.000 0.449 234 V N 1.825 121.739 119.914 -0.000 0.000 2.427 234 V HA -0.213 3.908 4.120 0.001 0.000 0.248 234 V C 2.309 178.404 176.094 0.001 0.000 1.051 234 V CA 1.433 63.733 62.300 -0.000 0.000 1.048 234 V CB -0.381 31.441 31.823 -0.001 0.000 0.666 234 V HN 0.189 nan 8.190 nan 0.000 0.456 235 R N 0.755 121.256 120.500 0.001 0.000 2.096 235 R HA -0.142 4.198 4.340 0.001 0.000 0.235 235 R C 2.435 178.737 176.300 0.003 0.000 1.127 235 R CA 1.875 57.975 56.100 0.002 0.000 0.968 235 R CB -1.154 29.147 30.300 0.001 0.000 0.861 235 R HN 0.595 nan 8.270 nan 0.000 0.440 236 K N 1.344 121.746 120.400 0.002 0.000 2.057 236 K HA -0.053 4.268 4.320 0.001 0.000 0.207 236 K C 2.482 179.084 176.600 0.004 0.000 1.049 236 K CA 1.835 58.123 56.287 0.003 0.000 0.931 236 K CB -1.603 30.899 32.500 0.003 0.000 0.714 236 K HN 0.288 nan 8.250 nan 0.000 0.440 237 I N 0.976 121.549 120.570 0.004 0.000 2.226 237 I HA -0.095 4.076 4.170 0.001 0.000 0.245 237 I C 2.712 178.833 176.117 0.007 0.000 1.100 237 I CA 2.171 63.474 61.300 0.005 0.000 1.374 237 I CB -1.320 36.683 38.000 0.004 0.000 1.057 237 I HN 0.298 nan 8.210 nan 0.000 0.413 238 V N 1.593 121.510 119.914 0.006 0.000 2.343 238 V HA -0.207 3.914 4.120 0.001 0.000 0.247 238 V C 3.164 179.265 176.094 0.012 0.000 1.051 238 V CA 2.354 64.659 62.300 0.008 0.000 1.036 238 V CB -1.673 30.154 31.823 0.006 0.000 0.654 238 V HN 0.832 nan 8.190 nan 0.000 0.451 239 S N 0.447 116.153 115.700 0.009 0.000 2.368 239 S HA -0.226 4.245 4.470 0.001 0.000 0.225 239 S C 2.179 176.787 174.600 0.012 0.000 1.030 239 S CA 2.108 60.314 58.200 0.010 0.000 0.999 239 S CB -0.577 62.627 63.200 0.007 0.000 0.844 239 S HN 0.499 nan 8.310 nan 0.000 0.459 240 S N 0.586 116.293 115.700 0.012 0.000 2.382 240 S HA 0.104 4.575 4.470 0.001 0.000 0.228 240 S C 0.948 175.560 174.600 0.020 0.000 1.027 240 S CA 0.376 58.584 58.200 0.014 0.000 0.991 240 S CB -0.252 62.955 63.200 0.011 0.000 0.823 240 S HN 0.610 nan 8.310 nan 0.000 0.469 241 M N 2.784 122.397 119.600 0.022 0.000 2.248 241 M HA 0.053 4.534 4.480 0.001 0.000 0.345 241 M C -0.040 176.287 176.300 0.045 0.000 1.243 241 M CA 0.122 55.440 55.300 0.030 0.000 1.090 241 M CB 0.427 33.041 32.600 0.024 0.000 1.683 241 M HN 0.075 nan 8.290 nan 0.000 0.450 242 K N 1.972 122.410 120.400 0.063 0.000 2.221 242 K HA 0.719 5.039 4.320 0.001 0.000 0.243 242 K C 0.554 177.249 176.600 0.158 0.000 0.968 242 K CA -0.331 56.012 56.287 0.092 0.000 0.846 242 K CB 0.893 33.441 32.500 0.081 0.000 1.141 242 K HN 0.847 nan 8.250 nan 0.000 0.434 243 G N -0.665 108.274 108.800 0.233 0.000 2.195 243 G HA2 -0.356 3.604 3.960 0.001 0.000 0.246 243 G HA3 -0.356 3.604 3.960 0.001 0.000 0.246 243 G C 1.204 176.301 174.900 0.329 0.000 0.984 243 G CA 0.882 46.259 45.100 0.462 0.000 0.633 243 G HN 0.968 nan 8.290 nan 0.000 0.525 244 I N 0.194 120.865 120.570 0.168 0.000 2.226 244 I HA 0.387 4.557 4.170 0.001 0.000 0.245 244 I C 2.951 179.136 176.117 0.112 0.000 1.100 244 I CA 3.530 64.888 61.300 0.098 0.000 1.374 244 I CB -1.903 36.131 38.000 0.056 0.000 1.057 244 I HN 1.172 nan 8.210 nan 0.000 0.413 245 R N 0.020 120.594 120.500 0.124 0.000 2.081 245 R HA -0.042 4.299 4.340 0.001 0.000 0.235 245 R C 2.137 178.526 176.300 0.147 0.000 1.131 245 R CA 1.646 57.807 56.100 0.102 0.000 0.960 245 R CB -1.480 28.861 30.300 0.069 0.000 0.856 245 R HN 0.633 nan 8.270 nan 0.000 0.436 246 L N 0.958 122.340 121.223 0.264 0.000 2.046 246 L HA -0.068 4.273 4.340 0.001 0.000 0.208 246 L C 3.166 180.287 176.870 0.418 0.000 1.077 246 L CA 2.604 57.693 54.840 0.413 0.000 0.747 246 L CB -1.140 41.281 42.059 0.602 0.000 0.896 246 L HN 0.588 nan 8.230 nan 0.000 0.432 247 K N -0.464 120.098 120.400 0.270 0.000 2.057 247 K HA -0.175 4.145 4.320 0.001 0.000 0.207 247 K C 1.734 178.341 176.600 0.012 0.000 1.049 247 K CA 1.801 58.093 56.287 0.009 0.000 0.931 247 K CB -1.065 31.371 32.500 -0.106 0.000 0.714 247 K HN 0.446 nan 8.250 nan 0.000 0.440 248 D N 0.344 120.768 120.400 0.040 0.000 2.117 248 D HA -0.128 4.513 4.640 0.001 0.000 0.197 248 D C 1.918 178.233 176.300 0.025 0.000 0.987 248 D CA 1.176 55.188 54.000 0.020 0.000 0.829 248 D CB -0.193 40.622 40.800 0.026 0.000 0.961 248 D HN 0.414 nan 8.370 nan 0.000 0.460 249 E N 0.584 120.818 120.200 0.056 0.000 2.077 249 E HA -0.093 4.258 4.350 0.001 0.000 0.193 249 E C 2.442 179.064 176.600 0.037 0.000 0.989 249 E CA 0.684 57.115 56.400 0.052 0.000 0.800 249 E CB -0.783 28.962 29.700 0.073 0.000 0.746 249 E HN 0.382 nan 8.360 nan 0.000 0.452 250 L N 0.350 121.597 121.223 0.040 0.000 2.046 250 L HA -0.078 4.262 4.340 0.001 0.000 0.208 250 L C 2.633 179.465 176.870 -0.064 0.000 1.077 250 L CA 2.037 56.862 54.840 -0.025 0.000 0.747 250 L CB -1.422 40.582 42.059 -0.092 0.000 0.896 250 L HN 0.157 nan 8.230 nan 0.000 0.432 251 I N -0.361 120.175 120.570 -0.057 0.000 2.226 251 I HA -0.247 3.923 4.170 0.001 0.000 0.245 251 I C 2.556 178.653 176.117 -0.033 0.000 1.100 251 I CA 1.500 62.767 61.300 -0.056 0.000 1.374 251 I CB -0.617 37.354 38.000 -0.049 0.000 1.057 251 I HN 0.505 nan 8.210 nan 0.000 0.413 252 N N 1.417 120.107 118.700 -0.016 0.000 2.120 252 N HA -0.141 4.599 4.740 0.001 0.000 0.188 252 N C 1.972 177.479 175.510 -0.005 0.000 1.024 252 N CA 1.798 54.844 53.050 -0.006 0.000 0.852 252 N CB -0.057 38.432 38.487 0.004 0.000 1.003 252 N HN 0.539 nan 8.380 nan 0.000 0.424 253 I N -1.215 119.353 120.570 -0.003 0.000 2.584 253 I HA -0.037 4.133 4.170 0.001 0.000 0.255 253 I C 2.254 178.367 176.117 -0.007 0.000 1.145 253 I CA 0.961 62.262 61.300 0.002 0.000 1.462 253 I CB -0.276 37.733 38.000 0.016 0.000 1.102 253 I HN -0.097 nan 8.210 nan 0.000 0.433 254 K N 1.372 121.757 120.400 -0.024 0.000 2.057 254 K HA -0.225 4.095 4.320 0.001 0.000 0.207 254 K C 2.501 179.089 176.600 -0.020 0.000 1.049 254 K CA 2.411 58.681 56.287 -0.030 0.000 0.931 254 K CB -0.258 32.206 32.500 -0.060 0.000 0.714 254 K HN 0.562 nan 8.250 nan 0.000 0.440 255 Q N 0.039 119.826 119.800 -0.021 0.000 2.050 255 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 255 Q C 2.395 178.389 176.000 -0.010 0.000 0.980 255 Q CA 2.309 58.103 55.803 -0.015 0.000 0.840 255 Q CB -1.511 27.218 28.738 -0.015 0.000 0.898 255 Q HN 0.540 nan 8.270 nan 0.000 0.424 256 I N -0.022 120.544 120.570 -0.007 0.000 2.493 256 I HA 0.287 4.458 4.170 0.001 0.000 0.254 256 I C 2.872 178.987 176.117 -0.004 0.000 1.160 256 I CA 2.264 63.561 61.300 -0.005 0.000 1.445 256 I CB -1.617 36.381 38.000 -0.003 0.000 1.086 256 I HN 0.799 nan 8.210 nan 0.000 0.433 257 L N -1.004 120.218 121.223 -0.002 0.000 2.168 257 L HA 0.107 4.448 4.340 0.001 0.000 0.203 257 L C 2.334 179.204 176.870 0.001 0.000 1.078 257 L CA 2.138 56.979 54.840 0.002 0.000 0.780 257 L CB -1.497 40.567 42.059 0.008 0.000 0.939 257 L HN 0.569 nan 8.230 nan 0.000 0.451 258 E N 0.161 120.360 120.200 -0.002 0.000 2.038 258 E HA -0.157 4.193 4.350 0.001 0.000 0.195 258 E C 2.332 178.930 176.600 -0.003 0.000 1.000 258 E CA 1.749 58.148 56.400 -0.002 0.000 0.803 258 E CB -0.247 29.450 29.700 -0.006 0.000 0.750 258 E HN 0.697 nan 8.360 nan 0.000 0.448 259 A N 0.041 122.859 122.820 -0.005 0.000 2.216 259 A HA 0.075 4.396 4.320 0.001 0.000 0.214 259 A C 1.987 179.567 177.584 -0.006 0.000 1.160 259 A CA 1.205 53.239 52.037 -0.005 0.000 0.725 259 A CB -0.300 18.697 19.000 -0.006 0.000 0.784 259 A HN 0.308 nan 8.150 nan 0.000 0.472 260 A N -1.239 121.578 122.820 -0.006 0.000 2.218 260 A HA 0.288 4.608 4.320 0.001 0.000 0.209 260 A C 0.486 178.067 177.584 -0.005 0.000 1.168 260 A CA 0.766 52.799 52.037 -0.008 0.000 0.804 260 A CB 0.035 19.029 19.000 -0.010 0.000 0.834 260 A HN 0.373 nan 8.150 nan 0.000 0.482 261 D N -1.308 119.091 120.400 -0.002 0.000 2.956 261 D HA -0.116 4.525 4.640 0.001 0.000 0.223 261 D C -0.491 175.811 176.300 0.003 0.000 1.102 261 D CA 0.953 54.953 54.000 0.000 0.000 0.797 261 D CB -1.604 39.195 40.800 -0.000 0.000 1.094 261 D HN 0.526 nan 8.370 nan 0.000 0.438 262 I N -0.508 120.065 120.570 0.005 0.000 2.582 262 I HA 0.511 4.682 4.170 0.001 0.000 0.292 262 I C 0.972 177.097 176.117 0.013 0.000 1.066 262 I CA -1.012 60.294 61.300 0.009 0.000 1.053 262 I CB 1.647 39.653 38.000 0.010 0.000 1.241 262 I HN 0.014 nan 8.210 nan 0.000 0.421 263 M N 5.039 124.649 119.600 0.017 0.000 2.184 263 M HA 0.615 5.096 4.480 0.001 0.000 0.351 263 M C -0.376 175.943 176.300 0.030 0.000 1.395 263 M CA -0.070 55.242 55.300 0.022 0.000 1.117 263 M CB -0.610 32.004 32.600 0.022 0.000 1.708 263 M HN 0.591 nan 8.290 nan 0.000 0.468 264 F N 4.455 124.425 119.950 0.034 0.000 2.335 264 F HA 0.699 5.226 4.527 0.001 0.000 0.365 264 F C -0.097 175.750 175.800 0.078 0.000 1.122 264 F CA -1.502 56.529 58.000 0.051 0.000 1.151 264 F CB -0.676 38.347 39.000 0.037 0.000 1.282 264 F HN 0.783 nan 8.300 nan 0.000 0.513 265 I N 3.986 124.610 120.570 0.089 0.000 2.352 265 I HA 0.525 4.695 4.170 0.001 0.000 0.290 265 I C -0.381 175.840 176.117 0.174 0.000 1.036 265 I CA -0.550 60.811 61.300 0.101 0.000 1.336 265 I CB 0.749 38.785 38.000 0.061 0.000 1.407 265 I HN 0.796 nan 8.210 nan 0.000 0.497 266 Y N 4.779 125.092 120.300 0.023 0.000 2.624 266 Y HA 0.600 5.151 4.550 0.001 0.000 0.334 266 Y C -0.867 175.050 175.900 0.028 0.000 1.155 266 Y CA -0.509 57.610 58.100 0.032 0.000 1.046 266 Y CB 1.710 40.193 38.460 0.038 0.000 1.316 266 Y HN 0.567 nan 8.280 nan 0.000 0.457 267 E N 2.867 122.751 120.200 -0.526 0.000 2.397 267 E HA 0.252 4.603 4.350 0.001 0.000 0.293 267 E C -1.577 174.684 176.600 -0.565 0.000 0.930 267 E CA -0.714 55.551 56.400 -0.225 0.000 0.793 267 E CB 1.543 31.185 29.700 -0.097 0.000 1.259 267 E HN 0.700 nan 8.360 nan 0.000 0.406 268 E N 1.005 121.171 120.200 -0.056 0.000 2.463 268 E HA 0.381 4.732 4.350 0.001 0.000 0.248 268 E C 0.019 176.624 176.600 0.009 0.000 1.106 268 E CA 0.880 57.328 56.400 0.080 0.000 0.946 268 E CB 0.089 29.934 29.700 0.241 0.000 0.971 268 E HN 0.729 nan 8.360 nan 0.000 0.478 269 E N 3.136 123.320 120.200 -0.026 0.000 2.145 269 E HA 0.402 4.752 4.350 0.001 0.000 0.262 269 E C 0.198 176.834 176.600 0.059 0.000 0.883 269 E CA -0.213 56.180 56.400 -0.011 0.000 0.748 269 E CB 1.042 30.692 29.700 -0.085 0.000 1.140 269 E HN 0.624 nan 8.360 nan 0.000 0.417 270 K N 1.986 122.431 120.400 0.074 0.000 3.490 270 K HA -0.123 4.197 4.320 0.001 0.000 0.273 270 K C 0.084 176.764 176.600 0.134 0.000 0.916 270 K CA 1.095 57.431 56.287 0.081 0.000 0.718 270 K CB -2.313 30.203 32.500 0.027 0.000 1.477 270 K HN 1.288 nan 8.250 nan 0.000 0.452 271 W N 1.550 122.853 121.300 0.005 0.000 2.202 271 W HA 0.477 5.137 4.660 0.000 0.000 0.332 271 W C -2.210 174.319 176.519 0.016 0.000 1.263 271 W CA -1.788 55.569 57.345 0.021 0.000 1.223 271 W CB 0.478 29.968 29.460 0.050 0.000 1.128 271 W HN 0.331 nan 8.180 nan 0.000 0.573 272 P HA -0.073 nan 4.420 nan 0.000 0.263 272 P C -1.479 175.856 177.300 0.060 0.000 1.175 272 P CA 1.138 64.062 63.100 -0.292 0.000 0.761 272 P CB 0.439 31.731 31.700 -0.679 0.000 0.794 273 E N 1.520 121.739 120.200 0.031 0.000 2.343 273 E HA 0.302 4.653 4.350 0.001 0.000 0.278 273 E C -0.496 176.118 176.600 0.024 0.000 0.910 273 E CA -0.919 55.521 56.400 0.068 0.000 0.757 273 E CB 0.635 30.386 29.700 0.085 0.000 1.218 273 E HN 0.260 nan 8.360 nan 0.000 0.435 274 N N 2.031 120.748 118.700 0.029 0.000 2.699 274 N HA -0.211 4.530 4.740 0.001 0.000 0.256 274 N C -1.025 174.481 175.510 -0.008 0.000 0.993 274 N CA 0.418 53.475 53.050 0.012 0.000 0.759 274 N CB -0.600 37.894 38.487 0.012 0.000 0.906 274 N HN 0.755 nan 8.380 nan 0.000 0.541 275 I N 0.461 121.019 120.570 -0.019 0.000 2.365 275 I HA 0.242 4.413 4.170 0.001 0.000 0.291 275 I C 0.419 176.522 176.117 -0.024 0.000 1.004 275 I CA -0.512 60.766 61.300 -0.037 0.000 1.311 275 I CB 0.894 38.852 38.000 -0.071 0.000 1.401 275 I HN 0.393 nan 8.210 nan 0.000 0.491 276 S N 5.352 121.037 115.700 -0.025 0.000 2.573 276 S HA -0.017 4.453 4.470 0.001 0.000 0.297 276 S C 1.477 176.064 174.600 -0.023 0.000 1.280 276 S CA 0.125 58.313 58.200 -0.021 0.000 1.061 276 S CB 0.880 64.065 63.200 -0.025 0.000 0.812 276 S HN 0.839 nan 8.310 nan 0.000 0.500 277 L N 2.435 123.650 121.223 -0.014 0.000 2.131 277 L HA 0.039 4.380 4.340 0.001 0.000 0.210 277 L C 2.502 179.360 176.870 -0.019 0.000 1.092 277 L CA 2.091 56.926 54.840 -0.008 0.000 0.759 277 L CB -1.892 40.166 42.059 -0.001 0.000 0.903 277 L HN 0.879 nan 8.230 nan 0.000 0.435 278 L N 0.240 121.446 121.223 -0.030 0.000 1.994 278 L HA -0.221 4.120 4.340 0.001 0.000 0.208 278 L C 2.277 179.117 176.870 -0.050 0.000 1.071 278 L CA 2.634 57.448 54.840 -0.043 0.000 0.745 278 L CB -1.431 40.594 42.059 -0.057 0.000 0.892 278 L HN 0.615 nan 8.230 nan 0.000 0.431 279 N N -0.610 118.059 118.700 -0.052 0.000 2.104 279 N HA -0.254 4.487 4.740 0.001 0.000 0.190 279 N C 1.770 177.249 175.510 -0.053 0.000 1.024 279 N CA 1.346 54.362 53.050 -0.056 0.000 0.853 279 N CB -0.203 38.250 38.487 -0.057 0.000 1.008 279 N HN 0.506 nan 8.380 nan 0.000 0.424 280 E N 0.788 120.961 120.200 -0.046 0.000 2.114 280 E HA -0.242 4.108 4.350 0.001 0.000 0.199 280 E C 1.282 177.870 176.600 -0.021 0.000 1.008 280 E CA 1.180 57.558 56.400 -0.037 0.000 0.810 280 E CB 0.087 29.780 29.700 -0.012 0.000 0.739 280 E HN 0.379 nan 8.360 nan 0.000 0.456 281 N N 0.281 118.969 118.700 -0.019 0.000 2.188 281 N HA -0.130 4.611 4.740 0.001 0.000 0.184 281 N C 1.920 177.419 175.510 -0.019 0.000 1.018 281 N CA 0.950 53.991 53.050 -0.014 0.000 0.858 281 N CB -0.200 38.276 38.487 -0.019 0.000 0.989 281 N HN 0.287 nan 8.380 nan 0.000 0.426 282 I N 0.729 121.280 120.570 -0.032 0.000 2.162 282 I HA -0.201 3.969 4.170 0.001 0.000 0.238 282 I C 2.198 178.303 176.117 -0.020 0.000 1.076 282 I CA 0.664 61.944 61.300 -0.032 0.000 1.353 282 I CB -0.443 37.528 38.000 -0.048 0.000 1.063 282 I HN 0.037 nan 8.210 nan 0.000 0.408 283 L N 0.430 121.636 121.223 -0.029 0.000 2.010 283 L HA -0.341 4.000 4.340 0.001 0.000 0.219 283 L C 2.811 179.674 176.870 -0.012 0.000 1.077 283 L CA 1.680 56.503 54.840 -0.029 0.000 0.773 283 L CB -0.487 41.538 42.059 -0.057 0.000 0.892 283 L HN 0.224 nan 8.230 nan 0.000 0.436 284 S N -0.854 114.842 115.700 -0.006 0.000 2.368 284 S HA -0.288 4.183 4.470 0.001 0.000 0.226 284 S C 1.875 176.484 174.600 0.015 0.000 1.044 284 S CA 1.920 60.128 58.200 0.013 0.000 1.062 284 S CB -0.234 62.977 63.200 0.018 0.000 0.931 284 S HN 0.291 nan 8.310 nan 0.000 0.440 285 M N 0.359 119.965 119.600 0.009 0.000 2.084 285 M HA -0.188 4.292 4.480 0.001 0.000 0.259 285 M C 2.535 178.848 176.300 0.022 0.000 1.072 285 M CA 1.585 56.893 55.300 0.014 0.000 1.107 285 M CB -1.051 31.555 32.600 0.009 0.000 1.299 285 M HN 0.423 nan 8.290 nan 0.000 0.413 286 C N 0.285 119.597 119.300 0.019 0.000 2.401 286 C HA -0.186 4.274 4.460 0.001 0.000 0.276 286 C C 2.615 177.623 174.990 0.030 0.000 1.233 286 C CA 0.567 59.602 59.018 0.027 0.000 1.753 286 C CB -1.475 26.278 27.740 0.022 0.000 2.029 286 C HN 0.548 nan 8.230 nan 0.000 0.478 287 L N 2.370 123.608 121.223 0.025 0.000 1.951 287 L HA -0.137 4.204 4.340 0.001 0.000 0.222 287 L C 2.791 179.682 176.870 0.035 0.000 1.078 287 L CA 3.332 58.191 54.840 0.032 0.000 0.778 287 L CB -1.292 40.787 42.059 0.033 0.000 0.893 287 L HN 0.365 nan 8.230 nan 0.000 0.436 288 K N -0.588 119.832 120.400 0.032 0.000 2.163 288 K HA -0.301 4.019 4.320 0.001 0.000 0.210 288 K C 2.029 178.649 176.600 0.033 0.000 1.048 288 K CA 2.135 58.440 56.287 0.030 0.000 0.928 288 K CB -1.385 31.131 32.500 0.026 0.000 0.716 288 K HN 0.686 nan 8.250 nan 0.000 0.459 289 E N -0.162 120.061 120.200 0.039 0.000 2.152 289 E HA 0.130 4.480 4.350 0.001 0.000 0.192 289 E C 2.094 178.730 176.600 0.059 0.000 0.983 289 E CA 1.343 57.773 56.400 0.051 0.000 0.818 289 E CB -0.272 29.463 29.700 0.058 0.000 0.758 289 E HN 0.510 nan 8.360 nan 0.000 0.467 290 A N 0.162 123.014 122.820 0.053 0.000 1.854 290 A HA -0.049 4.271 4.320 0.001 0.000 0.214 290 A C 2.479 180.093 177.584 0.051 0.000 1.192 290 A CA 1.358 53.430 52.037 0.058 0.000 0.611 290 A CB -0.848 18.181 19.000 0.048 0.000 0.832 290 A HN 0.168 nan 8.150 nan 0.000 0.442 291 V N 0.146 120.083 119.914 0.039 0.000 2.252 291 V HA -0.285 3.836 4.120 0.001 0.000 0.249 291 V C 2.803 178.903 176.094 0.010 0.000 1.056 291 V CA 2.676 64.992 62.300 0.027 0.000 1.022 291 V CB -1.344 30.494 31.823 0.025 0.000 0.641 291 V HN 0.633 nan 8.190 nan 0.000 0.445 292 T N 0.081 114.642 114.554 0.010 0.000 2.699 292 T HA -0.235 4.116 4.350 0.001 0.000 0.268 292 T C 1.794 176.459 174.700 -0.060 0.000 1.036 292 T CA 1.869 63.960 62.100 -0.015 0.000 1.147 292 T CB -0.488 68.385 68.868 0.008 0.000 0.862 292 T HN 0.413 nan 8.240 nan 0.000 0.446 293 N N 0.699 119.402 118.700 0.005 0.000 2.069 293 N HA -0.085 4.655 4.740 0.001 0.000 0.191 293 N C 1.885 177.360 175.510 -0.059 0.000 1.031 293 N CA 0.805 53.878 53.050 0.038 0.000 0.852 293 N CB -0.870 37.731 38.487 0.190 0.000 1.018 293 N HN 0.188 nan 8.380 nan 0.000 0.423 294 V N 0.227 120.145 119.914 0.006 0.000 2.233 294 V HA -0.157 3.963 4.120 0.001 0.000 0.247 294 V C 1.675 177.730 176.094 -0.065 0.000 1.050 294 V CA 1.260 63.565 62.300 0.009 0.000 1.010 294 V CB -0.508 31.333 31.823 0.030 0.000 0.637 294 V HN 0.113 nan 8.190 nan 0.000 0.444 295 V N 0.431 120.297 119.914 -0.080 0.000 3.513 295 V HA 0.098 4.219 4.120 0.001 0.000 0.311 295 V C 1.709 177.696 176.094 -0.178 0.000 1.218 295 V CA 1.562 63.807 62.300 -0.091 0.000 1.266 295 V CB -1.251 30.538 31.823 -0.055 0.000 1.074 295 V HN 0.710 nan 8.190 nan 0.000 0.421 296 K N -1.270 118.915 120.400 -0.357 0.000 2.511 296 K HA 0.203 4.524 4.320 0.001 0.000 0.206 296 K C 1.477 177.676 176.600 -0.668 0.000 1.333 296 K CA 0.702 56.595 56.287 -0.656 0.000 0.957 296 K CB 0.221 32.067 32.500 -1.091 0.000 1.172 296 K HN 0.622 nan 8.250 nan 0.000 0.547 297 H N -1.676 117.389 119.070 -0.009 0.000 3.049 297 H HA 0.051 4.608 4.556 0.001 0.000 0.212 297 H C 2.215 177.535 175.328 -0.013 0.000 0.894 297 H CA 0.990 57.018 56.048 -0.033 0.000 0.968 297 H CB 0.057 29.774 29.762 -0.075 0.000 1.271 297 H HN 0.374 nan 8.280 nan 0.000 0.531 298 S N 1.699 117.461 115.700 0.104 0.000 2.370 298 S HA -0.217 4.253 4.470 0.001 0.000 0.226 298 S C 1.087 175.720 174.600 0.055 0.000 1.033 298 S CA 1.410 59.668 58.200 0.098 0.000 1.011 298 S CB -0.357 62.900 63.200 0.094 0.000 0.852 298 S HN 0.469 nan 8.310 nan 0.000 0.457 299 Q N 0.263 120.078 119.800 0.026 0.000 2.480 299 Q HA -0.196 4.145 4.340 0.001 0.000 0.265 299 Q C 0.378 176.391 176.000 0.021 0.000 1.072 299 Q CA 0.500 56.312 55.803 0.016 0.000 1.018 299 Q CB -2.683 26.065 28.738 0.016 0.000 1.433 299 Q HN 0.866 nan 8.270 nan 0.000 0.513 300 A N 0.320 123.157 122.820 0.027 0.000 2.327 300 A HA 0.527 4.848 4.320 0.001 0.000 0.255 300 A C 1.139 178.734 177.584 0.019 0.000 1.099 300 A CA 0.815 52.869 52.037 0.028 0.000 0.801 300 A CB 0.347 19.368 19.000 0.035 0.000 1.062 300 A HN 0.461 nan 8.150 nan 0.000 0.496 301 K N -0.773 119.638 120.400 0.019 0.000 2.374 301 K HA 0.556 4.876 4.320 0.001 0.000 0.202 301 K C 0.543 177.153 176.600 0.017 0.000 1.040 301 K CA 1.537 57.833 56.287 0.015 0.000 1.085 301 K CB -0.464 32.044 32.500 0.013 0.000 0.873 301 K HN 1.909 nan 8.250 nan 0.000 0.539 302 T N -1.304 113.263 114.554 0.021 0.000 2.894 302 T HA 0.566 4.917 4.350 0.001 0.000 0.309 302 T C -0.993 173.724 174.700 0.029 0.000 1.208 302 T CA -0.267 61.847 62.100 0.024 0.000 1.016 302 T CB 1.535 70.417 68.868 0.023 0.000 1.192 302 T HN 0.465 nan 8.240 nan 0.000 0.491 303 C N 1.834 121.154 119.300 0.034 0.000 2.727 303 C HA 0.838 5.298 4.460 0.001 0.000 0.369 303 C C 0.275 175.293 174.990 0.048 0.000 1.067 303 C CA -0.103 58.938 59.018 0.039 0.000 1.273 303 C CB -0.562 27.202 27.740 0.039 0.000 1.778 303 C HN 1.371 nan 8.230 nan 0.000 0.467 304 R N 3.193 123.718 120.500 0.042 0.000 2.459 304 R HA 0.899 5.240 4.340 0.001 0.000 0.281 304 R C -1.049 175.282 176.300 0.052 0.000 1.050 304 R CA -0.169 55.958 56.100 0.044 0.000 1.055 304 R CB 1.043 31.358 30.300 0.024 0.000 1.045 304 R HN 0.885 nan 8.270 nan 0.000 0.495 305 V N 0.773 120.727 119.914 0.067 0.000 2.891 305 V HA 0.708 4.829 4.120 0.001 0.000 0.304 305 V C -0.629 175.487 176.094 0.036 0.000 1.171 305 V CA -0.157 62.190 62.300 0.079 0.000 0.943 305 V CB 1.965 33.875 31.823 0.145 0.000 1.037 305 V HN 1.244 nan 8.190 nan 0.000 0.427 306 D N 3.406 123.806 120.400 0.001 0.000 2.581 306 D HA 0.888 5.529 4.640 0.001 0.000 0.232 306 D C -1.030 175.255 176.300 -0.024 0.000 1.143 306 D CA -0.425 53.532 54.000 -0.071 0.000 0.881 306 D CB 2.366 43.109 40.800 -0.094 0.000 1.500 306 D HN 0.580 nan 8.370 nan 0.000 0.458 307 I N 0.905 121.456 120.570 -0.032 0.000 2.540 307 I HA 0.612 4.782 4.170 0.001 0.000 0.280 307 I C 0.218 176.297 176.117 -0.065 0.000 1.083 307 I CA -0.510 60.768 61.300 -0.036 0.000 1.080 307 I CB 1.332 39.326 38.000 -0.009 0.000 1.205 307 I HN 0.792 nan 8.210 nan 0.000 0.459 308 Q N 3.683 123.434 119.800 -0.081 0.000 2.387 308 Q HA 0.592 4.933 4.340 0.001 0.000 0.273 308 Q C -0.630 175.318 176.000 -0.087 0.000 1.089 308 Q CA -0.944 54.819 55.803 -0.067 0.000 0.824 308 Q CB 2.146 30.854 28.738 -0.049 0.000 1.367 308 Q HN 0.594 nan 8.270 nan 0.000 0.443 309 Q N 0.780 120.538 119.800 -0.069 0.000 2.566 309 Q HA 0.582 4.923 4.340 0.001 0.000 0.221 309 Q C -0.813 175.159 176.000 -0.048 0.000 1.195 309 Q CA 0.107 55.868 55.803 -0.069 0.000 0.967 309 Q CB -0.053 28.655 28.738 -0.050 0.000 1.337 309 Q HN 1.024 nan 8.270 nan 0.000 0.553 310 L N 3.441 124.632 121.223 -0.052 0.000 2.282 310 L HA 0.702 5.042 4.340 0.001 0.000 0.287 310 L C 1.014 177.862 176.870 -0.037 0.000 1.075 310 L CA 0.534 55.349 54.840 -0.042 0.000 0.839 310 L CB -1.990 40.040 42.059 -0.048 0.000 1.219 310 L HN 1.127 nan 8.230 nan 0.000 0.434 311 W N 0.146 121.429 121.300 -0.028 0.000 1.922 311 W HA -0.222 4.438 4.660 0.001 0.000 0.275 311 W C 1.743 178.247 176.519 -0.026 0.000 1.129 311 W CA 2.880 60.211 57.345 -0.023 0.000 1.077 311 W CB -1.792 27.654 29.460 -0.022 0.000 0.883 311 W HN 1.936 nan 8.180 nan 0.000 0.546 312 K N 0.546 120.932 120.400 -0.024 0.000 2.148 312 K HA 0.333 4.653 4.320 0.001 0.000 0.204 312 K C 1.348 177.928 176.600 -0.033 0.000 1.050 312 K CA 2.797 59.070 56.287 -0.024 0.000 0.942 312 K CB -0.881 31.608 32.500 -0.019 0.000 0.724 312 K HN 1.990 nan 8.250 nan 0.000 0.446 313 E N 0.101 120.279 120.200 -0.038 0.000 2.191 313 E HA 0.499 4.850 4.350 0.001 0.000 0.278 313 E C -0.646 175.917 176.600 -0.061 0.000 0.972 313 E CA -0.395 55.977 56.400 -0.046 0.000 0.804 313 E CB 1.329 31.004 29.700 -0.041 0.000 1.110 313 E HN 0.297 nan 8.360 nan 0.000 0.394 314 V N 3.350 123.219 119.914 -0.074 0.000 2.743 314 V HA 0.585 4.706 4.120 0.001 0.000 0.301 314 V C -0.111 175.928 176.094 -0.093 0.000 1.057 314 V CA -0.532 61.709 62.300 -0.099 0.000 1.006 314 V CB 1.723 33.466 31.823 -0.133 0.000 1.024 314 V HN 0.773 nan 8.190 nan 0.000 0.473 315 V N 3.490 123.345 119.914 -0.098 0.000 2.567 315 V HA 0.584 4.705 4.120 0.001 0.000 0.298 315 V C 0.191 176.239 176.094 -0.077 0.000 1.047 315 V CA -0.440 61.810 62.300 -0.083 0.000 0.880 315 V CB 1.334 33.111 31.823 -0.076 0.000 1.009 315 V HN 0.875 nan 8.190 nan 0.000 0.429 316 I N 2.404 122.936 120.570 -0.063 0.000 2.612 316 I HA 0.965 5.135 4.170 0.001 0.000 0.295 316 I C 0.588 176.689 176.117 -0.027 0.000 1.011 316 I CA -0.045 61.233 61.300 -0.038 0.000 1.326 316 I CB 1.449 39.437 38.000 -0.021 0.000 1.427 316 I HN 0.886 nan 8.210 nan 0.000 0.537 317 T N 1.597 116.143 114.554 -0.012 0.000 2.991 317 T HA 0.695 5.045 4.350 0.001 0.000 0.303 317 T C -1.112 173.596 174.700 0.012 0.000 1.015 317 T CA -0.576 61.519 62.100 -0.008 0.000 1.007 317 T CB 0.840 69.696 68.868 -0.020 0.000 1.034 317 T HN 1.288 nan 8.240 nan 0.000 0.446 318 V N 3.693 123.617 119.914 0.016 0.000 2.398 318 V HA 0.617 4.737 4.120 0.001 0.000 0.282 318 V C -0.178 175.931 176.094 0.024 0.000 1.014 318 V CA -0.679 61.639 62.300 0.030 0.000 0.838 318 V CB 1.464 33.309 31.823 0.036 0.000 1.018 318 V HN 1.184 nan 8.190 nan 0.000 0.432 319 S N 2.702 118.417 115.700 0.025 0.000 2.503 319 S HA 0.881 5.352 4.470 0.001 0.000 0.301 319 S C -0.994 173.624 174.600 0.031 0.000 1.087 319 S CA -0.926 57.288 58.200 0.022 0.000 1.042 319 S CB 2.112 65.320 63.200 0.014 0.000 1.043 319 S HN 0.870 nan 8.310 nan 0.000 0.489 320 D N -1.495 118.926 120.400 0.035 0.000 2.780 320 D HA 0.560 5.201 4.640 0.001 0.000 0.242 320 D C 0.517 176.843 176.300 0.043 0.000 1.135 320 D CA -0.619 53.405 54.000 0.041 0.000 0.859 320 D CB 0.983 41.814 40.800 0.052 0.000 1.530 320 D HN 0.382 nan 8.370 nan 0.000 0.493 321 D N 1.624 122.047 120.400 0.037 0.000 2.347 321 D HA 0.186 4.826 4.640 0.001 0.000 0.215 321 D C 1.229 177.554 176.300 0.042 0.000 0.976 321 D CA 0.628 54.649 54.000 0.035 0.000 0.884 321 D CB -0.294 40.523 40.800 0.027 0.000 0.915 321 D HN 0.610 nan 8.370 nan 0.000 0.526 322 G N -1.109 107.721 108.800 0.050 0.000 2.466 322 G HA2 0.457 4.417 3.960 0.001 0.000 0.279 322 G HA3 0.457 4.417 3.960 0.001 0.000 0.279 322 G C 0.673 175.618 174.900 0.074 0.000 1.410 322 G CA 0.769 45.902 45.100 0.056 0.000 1.065 322 G HN 0.796 nan 8.290 nan 0.000 0.547 323 T N -1.530 113.071 114.554 0.079 0.000 2.859 323 T HA 0.501 4.852 4.350 0.001 0.000 0.281 323 T C -0.549 174.241 174.700 0.151 0.000 1.005 323 T CA -0.732 61.427 62.100 0.098 0.000 1.025 323 T CB 0.877 69.779 68.868 0.057 0.000 0.977 323 T HN 0.400 nan 8.240 nan 0.000 0.458 324 F N 3.483 123.445 119.950 0.021 0.000 2.462 324 F HA 0.456 4.983 4.527 0.001 0.000 0.360 324 F C 1.366 177.168 175.800 0.004 0.000 1.134 324 F CA -0.637 57.374 58.000 0.018 0.000 1.148 324 F CB 0.184 39.190 39.000 0.009 0.000 1.147 324 F HN 0.681 nan 8.300 nan 0.000 0.550 325 K N 4.655 124.785 120.400 -0.450 0.000 2.486 325 K HA 0.265 4.586 4.320 0.001 0.000 0.194 325 K C 1.098 177.334 176.600 -0.608 0.000 1.033 325 K CA 0.627 56.678 56.287 -0.393 0.000 1.004 325 K CB -1.218 31.140 32.500 -0.236 0.000 0.798 325 K HN 0.809 nan 8.250 nan 0.000 0.495 326 G N 0.271 108.303 108.800 -1.281 0.000 2.594 326 G HA2 0.424 4.385 3.960 0.001 0.000 0.243 326 G HA3 0.424 4.385 3.960 0.001 0.000 0.243 326 G C 0.489 175.161 174.900 -0.381 0.000 1.229 326 G CA 0.266 44.791 45.100 -0.958 0.000 0.843 326 G HN 0.739 nan 8.290 nan 0.000 0.578 327 E N -0.348 119.747 120.200 -0.175 0.000 3.196 327 E HA 0.198 4.549 4.350 0.001 0.000 0.268 327 E C 1.335 177.968 176.600 0.055 0.000 1.430 327 E CA 0.315 56.686 56.400 -0.049 0.000 1.176 327 E CB -0.023 29.651 29.700 -0.043 0.000 1.228 327 E HN 0.675 nan 8.360 nan 0.000 0.730 328 E N -0.483 119.745 120.200 0.047 0.000 2.208 328 E HA -0.114 4.236 4.350 0.001 0.000 0.193 328 E C 0.743 177.384 176.600 0.067 0.000 0.988 328 E CA 1.446 57.886 56.400 0.066 0.000 0.828 328 E CB -0.186 29.536 29.700 0.037 0.000 0.763 328 E HN 0.678 nan 8.360 nan 0.000 0.478 329 N N -0.277 118.453 118.700 0.050 0.000 2.646 329 N HA 0.313 5.054 4.740 0.001 0.000 0.303 329 N C 0.661 176.198 175.510 0.044 0.000 1.921 329 N CA 0.516 53.594 53.050 0.046 0.000 0.872 329 N CB -0.141 38.362 38.487 0.028 0.000 1.327 329 N HN 0.198 nan 8.380 nan 0.000 0.492 330 S N -0.685 115.050 115.700 0.057 0.000 2.660 330 S HA 0.351 4.822 4.470 0.001 0.000 0.228 330 S C 1.387 176.017 174.600 0.050 0.000 0.966 330 S CA 0.830 59.045 58.200 0.026 0.000 0.940 330 S CB -1.257 61.931 63.200 -0.021 0.000 0.773 330 S HN 1.347 nan 8.310 nan 0.000 0.535 331 F N 2.611 122.603 119.950 0.069 0.000 2.730 331 F HA 0.480 5.007 4.527 0.001 0.000 0.333 331 F C 0.989 176.842 175.800 0.089 0.000 1.215 331 F CA -0.272 57.773 58.000 0.076 0.000 1.388 331 F CB -1.826 37.206 39.000 0.054 0.000 1.418 331 F HN 0.397 nan 8.300 nan 0.000 0.576 332 S N 0.422 116.199 115.700 0.129 0.000 2.516 332 S HA 0.477 4.948 4.470 0.001 0.000 0.282 332 S C 0.452 175.130 174.600 0.129 0.000 1.286 332 S CA -0.117 58.171 58.200 0.146 0.000 1.066 332 S CB 0.366 63.696 63.200 0.218 0.000 0.884 332 S HN 1.274 nan 8.310 nan 0.000 0.491 333 K N 1.608 122.039 120.400 0.052 0.000 2.457 333 K HA 0.426 4.747 4.320 0.001 0.000 0.269 333 K C 1.707 178.282 176.600 -0.041 0.000 0.969 333 K CA 0.137 56.435 56.287 0.018 0.000 0.921 333 K CB -1.411 31.091 32.500 0.003 0.000 0.940 333 K HN 2.083 nan 8.250 nan 0.000 0.517 334 G N -0.138 108.642 108.800 -0.033 0.000 2.302 334 G HA2 -0.237 3.724 3.960 0.001 0.000 0.263 334 G HA3 -0.237 3.724 3.960 0.001 0.000 0.263 334 G C 0.471 175.315 174.900 -0.093 0.000 0.995 334 G CA 0.767 45.819 45.100 -0.079 0.000 0.622 334 G HN 1.082 nan 8.290 nan 0.000 0.538 335 H N 0.558 119.645 119.070 0.028 0.000 2.582 335 H HA 0.408 4.964 4.556 0.001 0.000 0.345 335 H C 1.717 177.072 175.328 0.045 0.000 1.104 335 H CA 0.328 56.398 56.048 0.036 0.000 1.390 335 H CB 1.083 30.864 29.762 0.032 0.000 1.461 335 H HN 0.208 nan 8.280 nan 0.000 0.551 336 G N 3.013 111.935 108.800 0.203 0.000 2.615 336 G HA2 -0.141 3.819 3.960 0.001 0.000 0.213 336 G HA3 -0.141 3.819 3.960 0.001 0.000 0.213 336 G C 1.440 176.406 174.900 0.110 0.000 1.135 336 G CA 0.337 45.515 45.100 0.129 0.000 0.772 336 G HN 0.488 nan 8.290 nan 0.000 0.542 337 L N -0.550 120.747 121.223 0.124 0.000 2.116 337 L HA 0.097 4.437 4.340 0.001 0.000 0.200 337 L C 3.413 180.331 176.870 0.080 0.000 1.084 337 L CA 0.894 55.791 54.840 0.096 0.000 0.766 337 L CB -0.966 41.153 42.059 0.100 0.000 0.930 337 L HN 0.221 nan 8.230 nan 0.000 0.453 338 L N 0.189 121.465 121.223 0.087 0.000 2.127 338 L HA -0.077 4.263 4.340 0.001 0.000 0.211 338 L C 2.506 179.413 176.870 0.063 0.000 1.089 338 L CA 2.492 57.371 54.840 0.066 0.000 0.757 338 L CB -2.355 39.743 42.059 0.064 0.000 0.899 338 L HN 0.432 nan 8.230 nan 0.000 0.434 339 G N -1.653 107.190 108.800 0.071 0.000 2.404 339 G HA2 -0.231 3.729 3.960 0.001 0.000 0.215 339 G HA3 -0.231 3.729 3.960 0.001 0.000 0.215 339 G C 1.762 176.699 174.900 0.062 0.000 1.174 339 G CA 1.094 46.233 45.100 0.064 0.000 0.780 339 G HN 0.547 nan 8.290 nan 0.000 0.537 340 M N -0.492 119.145 119.600 0.062 0.000 2.067 340 M HA -0.035 4.446 4.480 0.001 0.000 0.260 340 M C 2.738 179.072 176.300 0.056 0.000 1.069 340 M CA 1.154 56.487 55.300 0.055 0.000 1.117 340 M CB -0.242 32.390 32.600 0.054 0.000 1.334 340 M HN 0.138 nan 8.290 nan 0.000 0.407 341 R N 0.860 121.394 120.500 0.055 0.000 2.096 341 R HA -0.176 4.164 4.340 0.001 0.000 0.229 341 R C 1.737 178.077 176.300 0.066 0.000 1.134 341 R CA 2.116 58.248 56.100 0.053 0.000 0.917 341 R CB -0.928 29.393 30.300 0.036 0.000 0.832 341 R HN 0.458 nan 8.270 nan 0.000 0.430 342 E N -0.395 119.845 120.200 0.067 0.000 2.172 342 E HA -0.294 4.056 4.350 0.001 0.000 0.213 342 E C 2.179 178.861 176.600 0.137 0.000 1.051 342 E CA 1.698 58.151 56.400 0.088 0.000 0.860 342 E CB -0.121 29.628 29.700 0.082 0.000 0.755 342 E HN 0.118 nan 8.360 nan 0.000 0.462 343 R N 0.441 121.005 120.500 0.107 0.000 2.064 343 R HA -0.043 4.297 4.340 0.001 0.000 0.228 343 R C 2.506 178.861 176.300 0.091 0.000 1.144 343 R CA 1.097 57.255 56.100 0.096 0.000 0.932 343 R CB -1.066 29.261 30.300 0.045 0.000 0.833 343 R HN 0.232 nan 8.270 nan 0.000 0.429 344 L N 0.942 122.205 121.223 0.066 0.000 2.021 344 L HA -0.222 4.118 4.340 0.001 0.000 0.215 344 L C 2.317 179.240 176.870 0.087 0.000 1.074 344 L CA 1.665 56.539 54.840 0.057 0.000 0.760 344 L CB -0.656 41.434 42.059 0.051 0.000 0.889 344 L HN 0.291 nan 8.230 nan 0.000 0.433 345 E N -0.333 119.930 120.200 0.105 0.000 2.110 345 E HA -0.230 4.121 4.350 0.001 0.000 0.193 345 E C 2.103 178.814 176.600 0.185 0.000 0.988 345 E CA 1.154 57.621 56.400 0.112 0.000 0.804 345 E CB -0.180 29.569 29.700 0.081 0.000 0.745 345 E HN 0.379 nan 8.360 nan 0.000 0.458 346 F N 1.476 121.431 119.950 0.008 0.000 2.234 346 F HA 0.011 4.539 4.527 0.001 0.000 0.299 346 F C 1.995 177.797 175.800 0.003 0.000 1.087 346 F CA 0.975 58.978 58.000 0.005 0.000 1.340 346 F CB -0.466 38.537 39.000 0.005 0.000 1.031 346 F HN -0.138 nan 8.300 nan 0.000 0.500 347 A N 0.189 123.118 122.820 0.182 0.000 2.252 347 A HA 0.046 4.366 4.320 0.001 0.000 0.207 347 A C 0.799 178.431 177.584 0.080 0.000 1.194 347 A CA 0.751 52.821 52.037 0.054 0.000 0.809 347 A CB -1.213 17.773 19.000 -0.024 0.000 0.814 347 A HN 0.640 nan 8.150 nan 0.000 0.482 348 N N -2.646 116.124 118.700 0.118 0.000 2.829 348 N HA -0.162 4.578 4.740 0.001 0.000 0.250 348 N C 0.557 176.097 175.510 0.050 0.000 1.090 348 N CA 0.622 53.720 53.050 0.079 0.000 0.781 348 N CB -1.271 37.256 38.487 0.067 0.000 1.124 348 N HN 0.671 nan 8.380 nan 0.000 0.559 349 G N -0.919 107.910 108.800 0.048 0.000 3.008 349 G HA2 0.800 4.760 3.960 0.001 0.000 0.181 349 G HA3 0.800 4.760 3.960 0.001 0.000 0.181 349 G C -0.504 174.428 174.900 0.054 0.000 1.309 349 G CA 0.294 45.413 45.100 0.032 0.000 1.009 349 G HN 0.535 nan 8.290 nan 0.000 0.584 350 S N -1.738 113.994 115.700 0.054 0.000 2.579 350 S HA 0.691 5.162 4.470 0.001 0.000 0.272 350 S C -1.313 173.371 174.600 0.139 0.000 1.141 350 S CA -0.712 57.558 58.200 0.117 0.000 0.843 350 S CB 1.737 65.019 63.200 0.136 0.000 1.122 350 S HN 1.203 nan 8.310 nan 0.000 0.468 351 L N 1.748 123.116 121.223 0.242 0.000 2.436 351 L HA 0.803 5.144 4.340 0.001 0.000 0.268 351 L C -1.955 175.164 176.870 0.416 0.000 0.974 351 L CA -0.391 54.596 54.840 0.245 0.000 0.826 351 L CB 1.663 43.786 42.059 0.106 0.000 1.291 351 L HN 0.989 nan 8.230 nan 0.000 0.406 352 H N 4.276 123.333 119.070 -0.021 0.000 2.865 352 H HA 0.913 5.470 4.556 0.001 0.000 0.372 352 H C -0.267 175.031 175.328 -0.050 0.000 1.173 352 H CA 0.287 56.316 56.048 -0.032 0.000 1.147 352 H CB 2.028 31.773 29.762 -0.029 0.000 1.805 352 H HN 0.705 nan 8.280 nan 0.000 0.553 353 I N -0.290 120.304 120.570 0.039 0.000 2.827 353 I HA 0.577 4.748 4.170 0.001 0.000 0.298 353 I C -1.354 174.716 176.117 -0.079 0.000 1.235 353 I CA -0.842 60.428 61.300 -0.049 0.000 1.021 353 I CB 2.182 40.104 38.000 -0.130 0.000 1.259 353 I HN 0.674 nan 8.210 nan 0.000 0.427 354 D N 2.327 122.667 120.400 -0.099 0.000 2.686 354 D HA 0.514 5.155 4.640 0.001 0.000 0.249 354 D C 0.588 176.812 176.300 -0.126 0.000 1.260 354 D CA 0.484 54.427 54.000 -0.095 0.000 0.910 354 D CB 2.109 42.883 40.800 -0.043 0.000 1.323 354 D HN 0.775 nan 8.370 nan 0.000 0.561 355 T N 0.388 114.854 114.554 -0.146 0.000 3.312 355 T HA 0.322 4.673 4.350 0.001 0.000 0.251 355 T C 1.323 176.014 174.700 -0.015 0.000 1.012 355 T CA 0.446 62.478 62.100 -0.114 0.000 0.925 355 T CB 0.182 68.974 68.868 -0.126 0.000 1.049 355 T HN 0.375 nan 8.240 nan 0.000 0.583 356 E N 3.476 123.664 120.200 -0.019 0.000 2.001 356 E HA -0.082 4.268 4.350 0.001 0.000 0.193 356 E C 0.793 177.402 176.600 0.015 0.000 0.994 356 E CA 1.230 57.630 56.400 0.001 0.000 0.815 356 E CB -0.942 28.755 29.700 -0.004 0.000 0.770 356 E HN 0.933 nan 8.360 nan 0.000 0.453 357 N N -0.587 118.120 118.700 0.012 0.000 2.621 357 N HA 0.483 5.223 4.740 0.001 0.000 0.237 357 N C 0.733 176.261 175.510 0.030 0.000 0.997 357 N CA -0.127 52.936 53.050 0.022 0.000 0.918 357 N CB 1.769 40.265 38.487 0.016 0.000 1.122 357 N HN 0.658 nan 8.380 nan 0.000 0.510 358 G N 2.094 110.925 108.800 0.051 0.000 2.557 358 G HA2 -0.282 3.678 3.960 0.001 0.000 0.292 358 G HA3 -0.282 3.678 3.960 0.001 0.000 0.292 358 G C -0.583 174.363 174.900 0.077 0.000 1.162 358 G CA 0.456 45.600 45.100 0.073 0.000 0.964 358 G HN 0.864 nan 8.290 nan 0.000 0.541 359 T N -0.345 114.240 114.554 0.051 0.000 2.993 359 T HA 0.835 5.185 4.350 0.001 0.000 0.312 359 T C -0.539 174.151 174.700 -0.017 0.000 1.115 359 T CA 0.567 62.664 62.100 -0.005 0.000 1.027 359 T CB 1.851 70.753 68.868 0.056 0.000 1.116 359 T HN 1.695 nan 8.240 nan 0.000 0.464 360 K N 2.365 122.733 120.400 -0.054 0.000 2.545 360 K HA 0.736 5.056 4.320 0.001 0.000 0.252 360 K C -1.168 175.413 176.600 -0.031 0.000 0.948 360 K CA -0.742 55.528 56.287 -0.029 0.000 0.827 360 K CB 1.052 33.539 32.500 -0.021 0.000 1.128 360 K HN 0.760 nan 8.250 nan 0.000 0.429 361 L N 2.716 123.932 121.223 -0.012 0.000 2.280 361 L HA 0.438 4.779 4.340 0.001 0.000 0.287 361 L C -0.186 176.685 176.870 0.003 0.000 1.023 361 L CA -0.842 53.998 54.840 -0.001 0.000 0.819 361 L CB 2.054 44.120 42.059 0.011 0.000 1.212 361 L HN 0.764 nan 8.230 nan 0.000 0.420 362 T N 4.253 118.811 114.554 0.006 0.000 2.770 362 T HA 0.578 4.929 4.350 0.001 0.000 0.297 362 T C 0.277 174.969 174.700 -0.014 0.000 0.997 362 T CA -0.300 61.788 62.100 -0.021 0.000 0.949 362 T CB 1.156 69.986 68.868 -0.062 0.000 0.941 362 T HN 0.492 nan 8.240 nan 0.000 0.457 363 M N 2.135 121.724 119.600 -0.018 0.000 2.300 363 M HA 0.920 5.400 4.480 0.001 0.000 0.348 363 M C -0.086 176.188 176.300 -0.042 0.000 1.151 363 M CA -1.078 54.215 55.300 -0.013 0.000 1.046 363 M CB 0.367 32.963 32.600 -0.005 0.000 1.647 363 M HN 0.887 nan 8.290 nan 0.000 0.451 364 A N 2.542 125.339 122.820 -0.039 0.000 2.515 364 A HA 1.007 5.328 4.320 0.001 0.000 0.296 364 A C -1.029 176.535 177.584 -0.033 0.000 1.094 364 A CA -0.637 51.368 52.037 -0.053 0.000 0.718 364 A CB 1.492 20.444 19.000 -0.080 0.000 1.307 364 A HN 1.799 nan 8.150 nan 0.000 0.408 365 I N -0.003 120.542 120.570 -0.041 0.000 3.021 365 I HA 0.463 4.633 4.170 0.001 0.000 0.305 365 I C -2.875 173.220 176.117 -0.035 0.000 1.434 365 I CA -2.151 59.130 61.300 -0.031 0.000 0.969 365 I CB 3.073 41.050 38.000 -0.038 0.000 1.328 365 I HN 0.411 nan 8.210 nan 0.000 0.486 366 P HA 0.242 nan 4.420 nan 0.000 0.280 366 P C -0.870 176.408 177.300 -0.037 0.000 1.244 366 P CA -0.096 62.988 63.100 -0.026 0.000 0.784 366 P CB 0.402 32.094 31.700 -0.013 0.000 0.913 367 N N 1.545 120.221 118.700 -0.040 0.000 2.605 367 N HA 0.436 5.176 4.740 0.001 0.000 0.282 367 N C 0.429 175.921 175.510 -0.031 0.000 1.206 367 N CA 0.634 53.658 53.050 -0.044 0.000 1.074 367 N CB -1.268 37.189 38.487 -0.050 0.000 1.434 367 N HN 0.851 nan 8.380 nan 0.000 0.506 368 N N 0.000 118.682 118.700 -0.030 0.000 1.763 368 N HA 0.000 4.741 4.740 0.001 0.000 0.220 368 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 368 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667