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 1k7l_1_G DATA FIRST_RESID 202 DATA SEQUENCE DLKSLAKRIY EAYLKNFNMN KVKARVILSG KASNNPPFVI HDMETLCMAE DATA SEQUENCE KTLVAKLVAN GIQNKEAEVR IFHCCQCTSV ETVTELTEFA KAIPGFANLD DATA SEQUENCE LNDQVTLLKY GVYEAIFAML SSVMNKDGML VAYGNGFITR EFLKSLRKPF DATA SEQUENCE CDIMEPKFDF AMKFNALELD DSDISLFVAA IICCGDRPGL LNVGHIEKMQ DATA SEQUENCE EGIVHVLRLH LQSNHPDDIF LFPKLLQKMA DLRQLVTEHA QLVQIIKKTE DATA SEQUENCE SDAALHPLLQ EIYRDMY 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.320 176.300 0.033 0.000 2.045 202 D CA 0.000 54.016 54.000 0.027 0.000 0.868 202 D CB 0.000 40.816 40.800 0.026 0.000 0.688 203 L N 1.399 122.647 121.223 0.041 0.000 2.179 203 L HA 0.168 4.508 4.340 0.001 0.000 0.208 203 L C 2.015 178.901 176.870 0.027 0.000 1.096 203 L CA 1.973 56.842 54.840 0.049 0.000 0.779 203 L CB -0.277 41.834 42.059 0.087 0.000 0.922 203 L HN -0.052 nan 8.230 nan 0.000 0.443 204 K N -0.440 119.970 120.400 0.017 0.000 2.296 204 K HA 0.009 4.330 4.320 0.001 0.000 0.200 204 K C 1.944 178.559 176.600 0.023 0.000 1.048 204 K CA 1.141 57.430 56.287 0.003 0.000 0.966 204 K CB -0.257 32.241 32.500 -0.004 0.000 0.754 204 K HN 0.484 nan 8.250 nan 0.000 0.466 205 S N 0.106 115.824 115.700 0.029 0.000 2.650 205 S HA 0.019 4.490 4.470 0.001 0.000 0.219 205 S C 1.533 176.159 174.600 0.043 0.000 0.960 205 S CA -0.006 58.216 58.200 0.037 0.000 0.925 205 S CB -0.229 62.990 63.200 0.032 0.000 0.775 205 S HN 0.344 nan 8.310 nan 0.000 0.525 206 L N 0.670 121.918 121.223 0.041 0.000 2.202 206 L HA 0.251 4.592 4.340 0.001 0.000 0.205 206 L C 2.604 179.508 176.870 0.057 0.000 1.083 206 L CA 1.220 56.087 54.840 0.045 0.000 0.790 206 L CB -1.032 41.051 42.059 0.041 0.000 0.942 206 L HN 0.439 nan 8.230 nan 0.000 0.452 207 A N 0.345 123.195 122.820 0.051 0.000 1.917 207 A HA -0.266 4.054 4.320 0.001 0.000 0.219 207 A C 2.100 179.742 177.584 0.097 0.000 1.182 207 A CA 1.887 53.952 52.037 0.047 0.000 0.633 207 A CB -0.393 18.625 19.000 0.030 0.000 0.819 207 A HN 0.302 nan 8.150 nan 0.000 0.448 208 K N -0.781 119.690 120.400 0.118 0.000 2.365 208 K HA 0.086 4.406 4.320 0.001 0.000 0.197 208 K C 1.926 178.627 176.600 0.168 0.000 1.042 208 K CA 0.803 57.199 56.287 0.181 0.000 0.987 208 K CB -0.177 32.411 32.500 0.146 0.000 0.779 208 K HN 0.431 nan 8.250 nan 0.000 0.484 209 R N 0.259 120.831 120.500 0.120 0.000 2.057 209 R HA 0.152 4.492 4.340 0.001 0.000 0.229 209 R C 1.963 178.337 176.300 0.124 0.000 1.136 209 R CA 1.281 57.436 56.100 0.093 0.000 0.952 209 R CB -0.456 29.878 30.300 0.057 0.000 0.848 209 R HN 0.117 nan 8.270 nan 0.000 0.430 210 I N -0.033 120.621 120.570 0.140 0.000 2.127 210 I HA -0.322 3.848 4.170 0.001 0.000 0.241 210 I C 2.007 178.377 176.117 0.422 0.000 1.075 210 I CA 1.478 62.902 61.300 0.206 0.000 1.334 210 I CB -0.443 37.667 38.000 0.183 0.000 1.040 210 I HN 0.270 nan 8.210 nan 0.000 0.405 211 Y N 2.029 122.437 120.300 0.180 0.000 2.193 211 Y HA -0.296 4.255 4.550 0.001 0.000 0.285 211 Y C 2.359 178.407 175.900 0.247 0.000 1.166 211 Y CA 1.725 59.923 58.100 0.162 0.000 1.181 211 Y CB -0.504 37.986 38.460 0.050 0.000 0.976 211 Y HN 0.267 nan 8.280 nan 0.000 0.520 212 E N -0.498 119.767 120.200 0.109 0.000 2.106 212 E HA -0.134 4.216 4.350 0.001 0.000 0.192 212 E C 2.345 179.006 176.600 0.103 0.000 0.984 212 E CA 0.862 57.258 56.400 -0.008 0.000 0.806 212 E CB -0.286 29.429 29.700 0.024 0.000 0.750 212 E HN 0.521 nan 8.360 nan 0.000 0.458 213 A N 0.635 123.601 122.820 0.243 0.000 2.015 213 A HA -0.187 4.133 4.320 0.001 0.000 0.219 213 A C 1.954 179.865 177.584 0.545 0.000 1.163 213 A CA 1.065 53.295 52.037 0.321 0.000 0.646 213 A CB -0.510 18.619 19.000 0.214 0.000 0.806 213 A HN 0.402 nan 8.150 nan 0.000 0.448 214 Y N -0.368 120.201 120.300 0.448 0.000 2.243 214 Y HA -0.028 4.523 4.550 0.001 0.000 0.293 214 Y C 1.825 177.806 175.900 0.134 0.000 1.124 214 Y CA 1.166 59.356 58.100 0.150 0.000 1.159 214 Y CB -0.202 38.287 38.460 0.047 0.000 1.008 214 Y HN 0.167 nan 8.280 nan 0.000 0.527 215 L N 1.038 122.383 121.223 0.203 0.000 2.083 215 L HA -0.170 4.171 4.340 0.001 0.000 0.209 215 L C 2.405 179.261 176.870 -0.023 0.000 1.083 215 L CA 1.632 56.493 54.840 0.036 0.000 0.752 215 L CB -1.179 40.803 42.059 -0.129 0.000 0.899 215 L HN 0.201 nan 8.230 nan 0.000 0.433 216 K N 0.388 120.779 120.400 -0.015 0.000 1.991 216 K HA -0.076 4.244 4.320 0.001 0.000 0.207 216 K C 1.627 178.158 176.600 -0.115 0.000 1.045 216 K CA 1.626 57.885 56.287 -0.046 0.000 0.937 216 K CB -0.368 32.120 32.500 -0.020 0.000 0.720 216 K HN 0.406 nan 8.250 nan 0.000 0.438 217 N N -0.795 117.792 118.700 -0.189 0.000 2.550 217 N HA -0.032 4.708 4.740 0.001 0.000 0.186 217 N C -0.533 174.547 175.510 -0.718 0.000 1.110 217 N CA 0.191 52.981 53.050 -0.434 0.000 0.912 217 N CB 0.070 38.256 38.487 -0.503 0.000 0.968 217 N HN -0.026 nan 8.380 nan 0.000 0.448 218 F N -0.289 119.505 119.950 -0.260 0.000 2.493 218 F HA 0.363 4.890 4.527 0.000 0.000 0.329 218 F C 0.964 176.646 175.800 -0.196 0.000 1.126 218 F CA -1.203 56.617 58.000 -0.299 0.000 0.937 218 F CB 1.252 39.911 39.000 -0.568 0.000 1.146 218 F HN -0.190 nan 8.300 nan 0.000 0.442 219 N N 1.601 120.342 118.700 0.069 0.000 2.062 219 N HA -0.082 4.658 4.740 0.001 0.000 0.191 219 N C 0.526 176.078 175.510 0.069 0.000 1.042 219 N CA 1.093 54.178 53.050 0.058 0.000 0.845 219 N CB 0.050 38.595 38.487 0.096 0.000 1.024 219 N HN 0.546 nan 8.380 nan 0.000 0.424 220 M N 1.525 121.174 119.600 0.081 0.000 2.233 220 M HA 0.168 4.648 4.480 0.001 0.000 0.355 220 M C -1.123 175.186 176.300 0.014 0.000 1.191 220 M CA -0.427 54.909 55.300 0.060 0.000 1.101 220 M CB 0.966 33.602 32.600 0.061 0.000 1.592 220 M HN 0.154 nan 8.290 nan 0.000 0.461 221 N N 2.053 120.785 118.700 0.053 0.000 2.416 221 N HA 0.351 5.091 4.740 0.001 0.000 0.276 221 N C -0.314 175.267 175.510 0.118 0.000 1.261 221 N CA -1.029 52.078 53.050 0.095 0.000 0.790 221 N CB 0.918 39.506 38.487 0.169 0.000 1.554 221 N HN 0.628 nan 8.380 nan 0.000 0.481 222 K N -0.077 120.412 120.400 0.148 0.000 2.077 222 K HA -0.172 4.148 4.320 0.001 0.000 0.213 222 K C 1.226 177.889 176.600 0.106 0.000 1.051 222 K CA 1.904 58.264 56.287 0.122 0.000 0.929 222 K CB -0.583 31.991 32.500 0.123 0.000 0.715 222 K HN 0.414 nan 8.250 nan 0.000 0.451 223 V N 0.805 120.787 119.914 0.114 0.000 2.295 223 V HA -0.279 3.841 4.120 0.001 0.000 0.246 223 V C 2.068 178.212 176.094 0.083 0.000 1.049 223 V CA 2.104 64.460 62.300 0.094 0.000 1.024 223 V CB -0.307 31.577 31.823 0.102 0.000 0.648 223 V HN 0.397 nan 8.190 nan 0.000 0.447 224 K N -0.076 120.376 120.400 0.087 0.000 2.025 224 K HA -0.104 4.216 4.320 0.001 0.000 0.207 224 K C 2.283 178.931 176.600 0.081 0.000 1.049 224 K CA 1.423 57.757 56.287 0.078 0.000 0.933 224 K CB -0.452 32.095 32.500 0.079 0.000 0.714 224 K HN 0.479 nan 8.250 nan 0.000 0.438 225 A N 1.623 124.496 122.820 0.087 0.000 1.883 225 A HA -0.195 4.125 4.320 0.001 0.000 0.217 225 A C 2.124 179.763 177.584 0.091 0.000 1.186 225 A CA 1.596 53.689 52.037 0.093 0.000 0.624 225 A CB -0.395 18.661 19.000 0.094 0.000 0.822 225 A HN 0.080 nan 8.150 nan 0.000 0.444 226 R N -0.532 120.018 120.500 0.083 0.000 2.120 226 R HA -0.024 4.317 4.340 0.001 0.000 0.234 226 R C 1.995 178.331 176.300 0.059 0.000 1.123 226 R CA 1.204 57.347 56.100 0.072 0.000 0.975 226 R CB -1.166 29.173 30.300 0.065 0.000 0.866 226 R HN 0.382 nan 8.270 nan 0.000 0.446 227 V N 0.661 120.610 119.914 0.058 0.000 2.223 227 V HA -0.271 3.849 4.120 0.001 0.000 0.244 227 V C 2.204 178.325 176.094 0.046 0.000 1.045 227 V CA 2.120 64.448 62.300 0.048 0.000 1.000 227 V CB -0.434 31.418 31.823 0.049 0.000 0.635 227 V HN 0.215 nan 8.190 nan 0.000 0.445 228 I N -0.337 120.267 120.570 0.057 0.000 2.091 228 I HA -0.315 3.856 4.170 0.001 0.000 0.239 228 I C 2.176 178.320 176.117 0.045 0.000 1.061 228 I CA 1.736 63.070 61.300 0.057 0.000 1.317 228 I CB -0.479 37.570 38.000 0.082 0.000 1.031 228 I HN 0.241 nan 8.210 nan 0.000 0.401 229 L N 0.081 121.343 121.223 0.066 0.000 2.740 229 L HA -0.126 4.215 4.340 0.001 0.000 0.242 229 L C 0.623 177.501 176.870 0.014 0.000 1.175 229 L CA 0.606 55.480 54.840 0.056 0.000 0.859 229 L CB -0.257 41.869 42.059 0.111 0.000 0.992 229 L HN 0.327 nan 8.230 nan 0.000 0.454 230 S N -1.695 114.010 115.700 0.009 0.000 3.843 230 S HA 0.163 4.633 4.470 0.001 0.000 0.102 230 S C 0.304 174.909 174.600 0.008 0.000 0.854 230 S CA 0.068 58.267 58.200 -0.001 0.000 0.817 230 S CB -0.613 62.590 63.200 0.006 0.000 1.195 230 S HN 0.374 nan 8.310 nan 0.000 0.694 231 G N 1.886 110.691 108.800 0.008 0.000 2.707 231 G HA2 0.198 4.158 3.960 0.001 0.000 0.198 231 G HA3 0.198 4.158 3.960 0.001 0.000 0.198 231 G C 0.721 175.627 174.900 0.009 0.000 1.065 231 G CA 0.325 45.434 45.100 0.014 0.000 0.763 231 G HN 0.795 nan 8.290 nan 0.000 0.625 232 K N 1.029 121.432 120.400 0.004 0.000 2.614 232 K HA -0.318 4.003 4.320 0.001 0.000 0.226 232 K C 1.622 178.225 176.600 0.006 0.000 0.871 232 K CA 1.516 57.804 56.287 0.002 0.000 0.674 232 K CB -1.887 30.608 32.500 -0.007 0.000 1.252 232 K HN 0.487 nan 8.250 nan 0.000 0.464 233 A N 0.648 123.474 122.820 0.009 0.000 1.827 233 A HA -0.237 4.083 4.320 0.001 0.000 0.215 233 A C 2.461 180.051 177.584 0.010 0.000 1.212 233 A CA 2.195 54.238 52.037 0.010 0.000 0.624 233 A CB -1.303 17.704 19.000 0.012 0.000 0.853 233 A HN 0.426 nan 8.150 nan 0.000 0.450 234 S N -1.931 113.777 115.700 0.013 0.000 2.325 234 S HA -0.011 4.460 4.470 0.001 0.000 0.213 234 S C 1.237 175.845 174.600 0.015 0.000 1.031 234 S CA 1.577 59.786 58.200 0.014 0.000 0.984 234 S CB -0.277 62.932 63.200 0.016 0.000 0.939 234 S HN 0.819 nan 8.310 nan 0.000 0.438 235 N N -1.349 117.362 118.700 0.018 0.000 3.512 235 N HA -0.103 4.638 4.740 0.001 0.000 0.359 235 N C -1.288 174.238 175.510 0.027 0.000 0.985 235 N CA 0.277 53.339 53.050 0.020 0.000 0.864 235 N CB -0.892 37.607 38.487 0.020 0.000 3.375 235 N HN 0.412 nan 8.380 nan 0.000 0.780 236 N N 1.487 120.207 118.700 0.034 0.000 2.708 236 N HA -0.115 4.625 4.740 0.001 0.000 0.249 236 N C -2.583 172.959 175.510 0.053 0.000 1.097 236 N CA 0.540 53.618 53.050 0.046 0.000 0.710 236 N CB -0.806 37.709 38.487 0.047 0.000 1.032 236 N HN 0.362 nan 8.380 nan 0.000 0.551 237 P HA 0.106 nan 4.420 nan 0.000 0.266 237 P C -2.182 175.159 177.300 0.067 0.000 1.215 237 P CA -0.491 62.628 63.100 0.033 0.000 0.763 237 P CB 0.227 31.933 31.700 0.011 0.000 0.806 238 P HA -0.007 nan 4.420 nan 0.000 0.265 238 P C -0.194 177.213 177.300 0.179 0.000 1.187 238 P CA -0.118 63.073 63.100 0.152 0.000 0.766 238 P CB 0.365 32.171 31.700 0.176 0.000 0.820 239 F N 3.966 123.967 119.950 0.084 0.000 2.578 239 F HA 0.076 4.603 4.527 0.001 0.000 0.381 239 F C -0.158 175.714 175.800 0.119 0.000 1.069 239 F CA -0.193 57.852 58.000 0.075 0.000 1.231 239 F CB 0.339 39.372 39.000 0.055 0.000 1.086 239 F HN 0.040 nan 8.300 nan 0.000 0.564 240 V N 8.760 128.342 119.914 -0.554 0.000 2.408 240 V HA 0.157 4.277 4.120 0.001 0.000 0.267 240 V C 0.447 176.160 176.094 -0.636 0.000 1.047 240 V CA -0.495 61.602 62.300 -0.338 0.000 0.937 240 V CB 0.557 32.325 31.823 -0.092 0.000 0.999 240 V HN 0.543 nan 8.190 nan 0.000 0.472 241 I N 6.668 127.037 120.570 -0.335 0.000 2.291 241 I HA 0.275 4.445 4.170 0.001 0.000 0.292 241 I C 0.724 176.647 176.117 -0.322 0.000 1.064 241 I CA -0.114 60.965 61.300 -0.369 0.000 1.269 241 I CB 0.345 38.274 38.000 -0.119 0.000 1.418 241 I HN 0.924 nan 8.210 nan 0.000 0.485 242 H N 2.599 121.385 119.070 -0.474 0.000 3.230 242 H HA 0.389 4.946 4.556 0.000 0.000 0.259 242 H C -0.873 174.073 175.328 -0.636 0.000 1.195 242 H CA -0.705 55.094 56.048 -0.415 0.000 1.112 242 H CB 0.183 29.845 29.762 -0.168 0.000 1.638 242 H HN 0.575 nan 8.280 nan 0.000 0.624 243 D N -1.622 118.096 120.400 -1.138 0.000 2.809 243 D HA 0.047 4.687 4.640 0.001 0.000 0.336 243 D C 0.800 176.726 176.300 -0.624 0.000 1.367 243 D CA -0.793 52.778 54.000 -0.716 0.000 0.815 243 D CB 0.274 40.965 40.800 -0.182 0.000 1.381 243 D HN -0.111 nan 8.370 nan 0.000 0.471 244 M N -0.020 119.504 119.600 -0.125 0.000 2.117 244 M HA -0.050 4.431 4.480 0.001 0.000 0.262 244 M C 1.830 178.094 176.300 -0.060 0.000 1.065 244 M CA 1.755 57.054 55.300 -0.001 0.000 1.114 244 M CB -1.179 31.467 32.600 0.077 0.000 1.361 244 M HN 0.777 nan 8.290 nan 0.000 0.408 245 E N 0.502 120.648 120.200 -0.090 0.000 2.012 245 E HA -0.211 4.139 4.350 0.001 0.000 0.197 245 E C 1.798 178.362 176.600 -0.060 0.000 1.007 245 E CA 2.565 58.928 56.400 -0.062 0.000 0.816 245 E CB -0.015 29.649 29.700 -0.059 0.000 0.762 245 E HN 0.572 nan 8.360 nan 0.000 0.451 246 T N -0.087 114.363 114.554 -0.172 0.000 2.881 246 T HA -0.188 4.162 4.350 0.001 0.000 0.270 246 T C 1.944 176.684 174.700 0.067 0.000 1.068 246 T CA 1.166 63.237 62.100 -0.048 0.000 1.131 246 T CB -0.351 68.231 68.868 -0.477 0.000 0.871 246 T HN 0.193 nan 8.240 nan 0.000 0.479 247 L N 1.177 122.343 121.223 -0.094 0.000 2.017 247 L HA 0.050 4.390 4.340 0.001 0.000 0.208 247 L C 2.602 179.517 176.870 0.076 0.000 1.073 247 L CA 1.269 56.117 54.840 0.013 0.000 0.745 247 L CB -1.200 40.880 42.059 0.034 0.000 0.894 247 L HN 0.415 nan 8.230 nan 0.000 0.432 248 C N -0.366 118.961 119.300 0.045 0.000 2.429 248 C HA -0.167 4.294 4.460 0.001 0.000 0.277 248 C C 2.746 177.751 174.990 0.025 0.000 1.262 248 C CA 1.231 60.271 59.018 0.036 0.000 1.733 248 C CB -0.933 26.820 27.740 0.022 0.000 2.010 248 C HN 0.613 nan 8.230 nan 0.000 0.483 249 M N 1.225 120.846 119.600 0.034 0.000 2.108 249 M HA -0.174 4.307 4.480 0.001 0.000 0.261 249 M C 2.494 178.716 176.300 -0.131 0.000 1.066 249 M CA 2.140 57.419 55.300 -0.035 0.000 1.107 249 M CB -0.536 32.072 32.600 0.014 0.000 1.356 249 M HN 0.470 nan 8.290 nan 0.000 0.406 250 A N 0.248 123.058 122.820 -0.016 0.000 1.930 250 A HA -0.141 4.179 4.320 0.001 0.000 0.217 250 A C 1.851 179.434 177.584 -0.002 0.000 1.175 250 A CA 1.456 53.477 52.037 -0.027 0.000 0.627 250 A CB -0.600 18.552 19.000 0.252 0.000 0.815 250 A HN 0.554 nan 8.150 nan 0.000 0.443 251 E N -0.542 119.677 120.200 0.032 0.000 2.482 251 E HA -0.106 4.244 4.350 0.001 0.000 0.196 251 E C 1.739 178.342 176.600 0.005 0.000 1.047 251 E CA 0.835 57.255 56.400 0.033 0.000 0.869 251 E CB -0.031 29.698 29.700 0.047 0.000 0.836 251 E HN 0.723 nan 8.360 nan 0.000 0.520 252 K N 0.666 121.051 120.400 -0.025 0.000 2.243 252 K HA -0.022 4.299 4.320 0.001 0.000 0.201 252 K C 1.627 178.201 176.600 -0.043 0.000 1.051 252 K CA 1.147 57.413 56.287 -0.035 0.000 0.970 252 K CB 0.310 32.779 32.500 -0.051 0.000 0.755 252 K HN -0.089 nan 8.250 nan 0.000 0.465 253 T N 0.805 115.322 114.554 -0.062 0.000 2.983 253 T HA 0.028 4.379 4.350 0.001 0.000 0.250 253 T C 1.386 176.078 174.700 -0.014 0.000 1.037 253 T CA 0.220 62.287 62.100 -0.056 0.000 1.142 253 T CB 0.017 68.825 68.868 -0.101 0.000 0.876 253 T HN 0.020 nan 8.240 nan 0.000 0.455 254 L N 1.744 122.971 121.223 0.006 0.000 2.275 254 L HA 0.119 4.459 4.340 0.001 0.000 0.215 254 L C 0.403 177.300 176.870 0.044 0.000 1.119 254 L CA 0.906 55.772 54.840 0.043 0.000 0.790 254 L CB -0.239 41.861 42.059 0.069 0.000 0.919 254 L HN 0.204 nan 8.230 nan 0.000 0.443 255 V N -6.015 113.915 119.914 0.027 0.000 3.108 255 V HA 0.674 4.794 4.120 0.001 0.000 0.287 255 V C -0.206 175.894 176.094 0.010 0.000 1.436 255 V CA -0.635 61.680 62.300 0.025 0.000 1.001 255 V CB 0.996 32.841 31.823 0.036 0.000 1.141 255 V HN -0.179 nan 8.190 nan 0.000 0.443 256 A N 1.261 124.085 122.820 0.007 0.000 2.630 256 A HA 0.586 4.907 4.320 0.001 0.000 0.290 256 A C 1.066 178.650 177.584 0.001 0.000 1.267 256 A CA 0.526 52.564 52.037 0.001 0.000 0.950 256 A CB -0.035 18.965 19.000 -0.000 0.000 1.144 256 A HN 1.018 nan 8.150 nan 0.000 0.527 257 K N -0.632 119.770 120.400 0.004 0.000 2.403 257 K HA 0.348 4.668 4.320 0.001 0.000 0.199 257 K C 0.707 177.299 176.600 -0.014 0.000 1.199 257 K CA 0.822 57.107 56.287 -0.003 0.000 0.924 257 K CB -0.013 32.491 32.500 0.006 0.000 1.137 257 K HN 0.288 nan 8.250 nan 0.000 0.510 258 L N 0.933 122.152 121.223 -0.006 0.000 2.818 258 L HA 0.324 4.664 4.340 0.001 0.000 0.243 258 L C 0.406 177.276 176.870 0.000 0.000 1.185 258 L CA -0.130 54.704 54.840 -0.010 0.000 0.988 258 L CB 1.130 43.193 42.059 0.006 0.000 1.292 258 L HN -0.045 nan 8.230 nan 0.000 0.519 259 V N -1.181 118.732 119.914 -0.002 0.000 3.509 259 V HA 0.286 4.406 4.120 0.001 0.000 0.286 259 V C 1.113 177.204 176.094 -0.004 0.000 1.618 259 V CA 0.865 63.165 62.300 -0.001 0.000 1.088 259 V CB 1.424 33.246 31.823 -0.002 0.000 0.909 259 V HN 0.302 nan 8.190 nan 0.000 0.429 260 A N -0.253 122.563 122.820 -0.006 0.000 2.425 260 A HA 0.344 4.664 4.320 0.001 0.000 0.201 260 A C 0.525 178.104 177.584 -0.008 0.000 1.431 260 A CA 0.080 52.113 52.037 -0.006 0.000 1.066 260 A CB 0.339 19.335 19.000 -0.005 0.000 1.318 260 A HN 0.405 nan 8.150 nan 0.000 0.534 261 N N 0.704 119.398 118.700 -0.011 0.000 2.761 261 N HA 0.355 5.096 4.740 0.001 0.000 0.317 261 N C 1.059 176.559 175.510 -0.016 0.000 1.546 261 N CA 0.627 53.669 53.050 -0.013 0.000 1.015 261 N CB 0.670 39.148 38.487 -0.014 0.000 1.343 261 N HN 0.594 nan 8.380 nan 0.000 0.504 262 G N 0.933 109.725 108.800 -0.013 0.000 2.480 262 G HA2 -0.381 3.579 3.960 0.001 0.000 0.246 262 G HA3 -0.381 3.579 3.960 0.001 0.000 0.246 262 G C 1.039 175.927 174.900 -0.018 0.000 1.073 262 G CA 0.544 45.636 45.100 -0.014 0.000 0.643 262 G HN 0.478 nan 8.290 nan 0.000 0.525 263 I N 2.444 122.999 120.570 -0.026 0.000 2.700 263 I HA -0.186 3.985 4.170 0.001 0.000 0.261 263 I C 2.910 179.014 176.117 -0.021 0.000 1.219 263 I CA 1.786 63.066 61.300 -0.034 0.000 1.463 263 I CB -0.467 37.499 38.000 -0.057 0.000 1.092 263 I HN 0.679 nan 8.210 nan 0.000 0.452 264 Q N 1.202 120.995 119.800 -0.013 0.000 2.297 264 Q HA -0.243 4.098 4.340 0.001 0.000 0.208 264 Q C 1.135 177.134 176.000 -0.001 0.000 0.981 264 Q CA 1.836 57.637 55.803 -0.004 0.000 0.876 264 Q CB -0.552 28.184 28.738 -0.003 0.000 0.921 264 Q HN 0.613 nan 8.270 nan 0.000 0.446 265 N N -0.253 118.443 118.700 -0.006 0.000 2.433 265 N HA 0.159 4.899 4.740 0.001 0.000 0.270 265 N C -1.159 174.344 175.510 -0.012 0.000 1.354 265 N CA -0.279 52.768 53.050 -0.005 0.000 0.889 265 N CB 0.550 39.035 38.487 -0.004 0.000 1.285 265 N HN 0.055 nan 8.380 nan 0.000 0.503 266 K N 1.641 122.030 120.400 -0.018 0.000 2.205 266 K HA 0.089 4.410 4.320 0.001 0.000 0.279 266 K C -0.030 176.549 176.600 -0.035 0.000 1.027 266 K CA -0.569 55.700 56.287 -0.029 0.000 0.932 266 K CB 1.091 33.571 32.500 -0.033 0.000 1.032 266 K HN 0.295 nan 8.250 nan 0.000 0.466 267 E N 1.792 121.962 120.200 -0.051 0.000 2.696 267 E HA -0.189 4.162 4.350 0.001 0.000 0.270 267 E C 0.547 177.094 176.600 -0.089 0.000 0.958 267 E CA 0.213 56.570 56.400 -0.073 0.000 0.964 267 E CB 0.365 30.000 29.700 -0.108 0.000 0.948 267 E HN 0.671 nan 8.360 nan 0.000 0.472 268 A N 4.803 127.584 122.820 -0.066 0.000 1.884 268 A HA -0.321 3.999 4.320 0.001 0.000 0.219 268 A C 1.993 179.500 177.584 -0.128 0.000 1.197 268 A CA 2.029 54.044 52.037 -0.038 0.000 0.637 268 A CB -0.680 18.336 19.000 0.026 0.000 0.827 268 A HN 0.861 nan 8.150 nan 0.000 0.450 269 E N -0.035 119.976 120.200 -0.315 0.000 2.169 269 E HA -0.205 4.145 4.350 0.001 0.000 0.202 269 E C 1.992 178.299 176.600 -0.488 0.000 1.016 269 E CA 1.683 57.692 56.400 -0.652 0.000 0.817 269 E CB -1.044 27.762 29.700 -1.490 0.000 0.736 269 E HN 0.434 nan 8.360 nan 0.000 0.462 270 V N 0.963 120.685 119.914 -0.320 0.000 2.591 270 V HA -0.138 3.983 4.120 0.001 0.000 0.249 270 V C 2.445 178.595 176.094 0.093 0.000 1.053 270 V CA 1.555 63.793 62.300 -0.103 0.000 1.068 270 V CB -0.445 31.310 31.823 -0.112 0.000 0.689 270 V HN 0.124 nan 8.190 nan 0.000 0.462 271 R N -0.225 120.306 120.500 0.052 0.000 2.073 271 R HA 0.034 4.374 4.340 0.001 0.000 0.229 271 R C 2.192 178.606 176.300 0.190 0.000 1.120 271 R CA 1.347 57.518 56.100 0.118 0.000 0.967 271 R CB -0.299 30.041 30.300 0.067 0.000 0.862 271 R HN 0.411 nan 8.270 nan 0.000 0.436 272 I N -0.143 120.513 120.570 0.143 0.000 2.252 272 I HA -0.263 3.907 4.170 0.001 0.000 0.245 272 I C 2.009 178.247 176.117 0.202 0.000 1.102 272 I CA 1.059 62.451 61.300 0.153 0.000 1.385 272 I CB -0.207 37.857 38.000 0.106 0.000 1.064 272 I HN 0.111 nan 8.210 nan 0.000 0.414 273 F N 1.160 121.168 119.950 0.096 0.000 2.202 273 F HA -0.295 4.233 4.527 0.000 0.000 0.301 273 F C 2.671 178.561 175.800 0.149 0.000 1.082 273 F CA 1.910 60.002 58.000 0.153 0.000 1.313 273 F CB -0.517 38.599 39.000 0.193 0.000 1.024 273 F HN 0.163 nan 8.300 nan 0.000 0.495 274 H N -0.904 118.358 119.070 0.319 0.000 2.395 274 H HA -0.137 4.419 4.556 0.000 0.000 0.299 274 H C 2.161 177.542 175.328 0.088 0.000 1.070 274 H CA 1.882 58.060 56.048 0.217 0.000 1.356 274 H CB -0.575 29.305 29.762 0.196 0.000 1.401 274 H HN 0.382 nan 8.280 nan 0.000 0.524 275 C N 0.265 119.613 119.300 0.080 0.000 2.435 275 C HA -0.088 4.373 4.460 0.001 0.000 0.279 275 C C 3.215 178.154 174.990 -0.085 0.000 1.321 275 C CA 0.655 59.674 59.018 0.002 0.000 1.752 275 C CB -1.112 26.679 27.740 0.085 0.000 1.959 275 C HN 0.691 nan 8.230 nan 0.000 0.500 276 C N -0.621 118.628 119.300 -0.085 0.000 2.450 276 C HA -0.110 4.351 4.460 0.001 0.000 0.279 276 C C 2.763 177.653 174.990 -0.168 0.000 1.335 276 C CA 0.774 59.724 59.018 -0.114 0.000 1.749 276 C CB -1.370 26.316 27.740 -0.090 0.000 1.963 276 C HN 0.633 nan 8.230 nan 0.000 0.501 277 Q N -0.482 119.182 119.800 -0.226 0.000 2.079 277 Q HA -0.184 4.156 4.340 0.001 0.000 0.200 277 Q C 2.341 178.224 176.000 -0.194 0.000 0.974 277 Q CA 1.631 57.308 55.803 -0.210 0.000 0.840 277 Q CB -0.156 28.457 28.738 -0.209 0.000 0.898 277 Q HN 0.718 nan 8.270 nan 0.000 0.430 278 C N -0.123 119.035 119.300 -0.236 0.000 2.413 278 C HA -0.129 4.331 4.460 0.001 0.000 0.276 278 C C 2.751 177.656 174.990 -0.141 0.000 1.248 278 C CA 1.294 60.207 59.018 -0.175 0.000 1.742 278 C CB -1.080 26.567 27.740 -0.155 0.000 2.017 278 C HN 0.587 nan 8.230 nan 0.000 0.481 279 T N 0.490 114.950 114.554 -0.156 0.000 2.708 279 T HA -0.145 4.205 4.350 0.001 0.000 0.266 279 T C 2.035 176.627 174.700 -0.180 0.000 1.037 279 T CA 1.960 63.962 62.100 -0.164 0.000 1.146 279 T CB -0.297 68.468 68.868 -0.172 0.000 0.865 279 T HN 0.545 nan 8.240 nan 0.000 0.435 280 S N 0.754 116.333 115.700 -0.202 0.000 2.368 280 S HA -0.083 4.387 4.470 0.001 0.000 0.225 280 S C 2.338 176.783 174.600 -0.258 0.000 1.030 280 S CA 0.877 58.921 58.200 -0.260 0.000 0.999 280 S CB -0.479 62.590 63.200 -0.218 0.000 0.844 280 S HN 0.281 nan 8.310 nan 0.000 0.459 281 V N 2.215 121.988 119.914 -0.235 0.000 2.261 281 V HA -0.146 3.974 4.120 0.001 0.000 0.246 281 V C 2.537 178.517 176.094 -0.189 0.000 1.047 281 V CA 1.571 63.710 62.300 -0.268 0.000 1.015 281 V CB -0.624 30.989 31.823 -0.349 0.000 0.642 281 V HN 0.381 nan 8.190 nan 0.000 0.446 282 E N 0.237 120.356 120.200 -0.136 0.000 2.110 282 E HA -0.174 4.176 4.350 0.001 0.000 0.193 282 E C 2.321 178.869 176.600 -0.087 0.000 0.988 282 E CA 1.889 58.239 56.400 -0.084 0.000 0.804 282 E CB -0.559 29.125 29.700 -0.026 0.000 0.745 282 E HN 0.618 nan 8.360 nan 0.000 0.458 283 T N 0.922 115.412 114.554 -0.107 0.000 2.904 283 T HA -0.049 4.302 4.350 0.001 0.000 0.267 283 T C 2.127 176.772 174.700 -0.092 0.000 1.059 283 T CA 0.748 62.806 62.100 -0.069 0.000 1.137 283 T CB -0.072 68.716 68.868 -0.134 0.000 0.879 283 T HN -0.033 nan 8.240 nan 0.000 0.467 284 V N 2.401 122.210 119.914 -0.175 0.000 2.515 284 V HA -0.165 3.956 4.120 0.001 0.000 0.250 284 V C 3.024 179.040 176.094 -0.130 0.000 1.058 284 V CA 2.080 64.270 62.300 -0.182 0.000 1.064 284 V CB -1.147 30.537 31.823 -0.232 0.000 0.675 284 V HN 0.734 nan 8.190 nan 0.000 0.461 285 T N -1.723 112.754 114.554 -0.128 0.000 2.812 285 T HA -0.163 4.187 4.350 0.001 0.000 0.264 285 T C 1.649 176.261 174.700 -0.147 0.000 1.042 285 T CA 1.425 63.456 62.100 -0.116 0.000 1.140 285 T CB -0.345 68.462 68.868 -0.101 0.000 0.870 285 T HN 0.575 nan 8.240 nan 0.000 0.445 286 E N 1.082 121.172 120.200 -0.182 0.000 2.110 286 E HA -0.007 4.343 4.350 0.001 0.000 0.193 286 E C 2.242 178.577 176.600 -0.442 0.000 0.988 286 E CA 1.006 57.180 56.400 -0.376 0.000 0.804 286 E CB -0.354 29.078 29.700 -0.448 0.000 0.745 286 E HN 0.472 nan 8.360 nan 0.000 0.458 287 L N 0.590 121.726 121.223 -0.146 0.000 2.027 287 L HA -0.154 4.187 4.340 0.001 0.000 0.206 287 L C 2.606 179.456 176.870 -0.033 0.000 1.074 287 L CA 1.233 56.107 54.840 0.057 0.000 0.745 287 L CB -0.480 41.639 42.059 0.100 0.000 0.898 287 L HN 0.119 nan 8.230 nan 0.000 0.433 288 T N -1.046 113.453 114.554 -0.092 0.000 2.699 288 T HA -0.245 4.106 4.350 0.001 0.000 0.268 288 T C 1.795 176.410 174.700 -0.142 0.000 1.036 288 T CA 1.595 63.628 62.100 -0.111 0.000 1.147 288 T CB -0.143 68.683 68.868 -0.069 0.000 0.862 288 T HN 0.172 nan 8.240 nan 0.000 0.446 289 E N 0.190 120.309 120.200 -0.136 0.000 2.152 289 E HA 0.036 4.386 4.350 0.001 0.000 0.192 289 E C 1.555 178.078 176.600 -0.128 0.000 0.983 289 E CA 0.358 56.679 56.400 -0.132 0.000 0.818 289 E CB -0.369 29.244 29.700 -0.146 0.000 0.758 289 E HN 0.531 nan 8.360 nan 0.000 0.467 290 F N 0.139 119.912 119.950 -0.295 0.000 2.259 290 F HA 0.076 4.603 4.527 0.001 0.000 0.298 290 F C 1.853 177.531 175.800 -0.202 0.000 1.088 290 F CA 1.197 59.064 58.000 -0.222 0.000 1.358 290 F CB -0.325 38.577 39.000 -0.165 0.000 1.040 290 F HN 0.042 nan 8.300 nan 0.000 0.505 291 A N 0.354 122.900 122.820 -0.457 0.000 1.968 291 A HA -0.118 4.202 4.320 0.001 0.000 0.217 291 A C 2.196 179.314 177.584 -0.777 0.000 1.169 291 A CA 1.281 52.771 52.037 -0.911 0.000 0.638 291 A CB -0.573 17.619 19.000 -1.347 0.000 0.812 291 A HN 0.415 nan 8.150 nan 0.000 0.446 292 K N -0.227 119.942 120.400 -0.385 0.000 2.283 292 K HA 0.028 4.348 4.320 0.001 0.000 0.202 292 K C 1.506 178.052 176.600 -0.090 0.000 1.048 292 K CA 0.880 57.112 56.287 -0.091 0.000 0.948 292 K CB -0.151 32.326 32.500 -0.038 0.000 0.742 292 K HN 0.420 nan 8.250 nan 0.000 0.458 293 A N 0.858 123.557 122.820 -0.201 0.000 2.345 293 A HA 0.194 4.514 4.320 0.001 0.000 0.225 293 A C 0.472 177.937 177.584 -0.198 0.000 1.243 293 A CA -0.256 51.686 52.037 -0.159 0.000 0.875 293 A CB -0.022 18.897 19.000 -0.134 0.000 0.929 293 A HN 0.084 nan 8.150 nan 0.000 0.502 294 I N 1.579 122.005 120.570 -0.239 0.000 2.301 294 I HA 0.200 4.371 4.170 0.001 0.000 0.292 294 I C -2.400 173.709 176.117 -0.014 0.000 1.046 294 I CA -2.233 58.961 61.300 -0.177 0.000 1.282 294 I CB 1.288 39.154 38.000 -0.223 0.000 1.409 294 I HN -0.014 nan 8.210 nan 0.000 0.484 295 P HA -0.087 nan 4.420 nan 0.000 0.249 295 P C 0.887 178.217 177.300 0.051 0.000 1.140 295 P CA 1.067 64.181 63.100 0.024 0.000 0.803 295 P CB 0.185 31.897 31.700 0.020 0.000 0.745 296 G N 2.727 111.563 108.800 0.060 0.000 2.238 296 G HA2 -0.354 3.607 3.960 0.001 0.000 0.217 296 G HA3 -0.354 3.607 3.960 0.001 0.000 0.217 296 G C 0.759 175.706 174.900 0.078 0.000 0.996 296 G CA 0.086 45.220 45.100 0.057 0.000 0.632 296 G HN 0.482 nan 8.290 nan 0.000 0.503 297 F N 2.351 122.287 119.950 -0.022 0.000 2.113 297 F HA 0.357 4.884 4.527 0.001 0.000 0.297 297 F C 2.658 178.448 175.800 -0.017 0.000 1.103 297 F CA 2.421 60.408 58.000 -0.022 0.000 1.248 297 F CB -0.378 38.592 39.000 -0.051 0.000 0.999 297 F HN 0.321 nan 8.300 nan 0.000 0.475 298 A N -0.088 122.871 122.820 0.232 0.000 2.125 298 A HA -0.185 4.136 4.320 0.001 0.000 0.219 298 A C 1.852 179.438 177.584 0.003 0.000 1.156 298 A CA 1.852 53.965 52.037 0.127 0.000 0.671 298 A CB -1.130 17.939 19.000 0.116 0.000 0.794 298 A HN 0.655 nan 8.150 nan 0.000 0.459 299 N N -0.806 117.885 118.700 -0.015 0.000 2.333 299 N HA 0.148 4.888 4.740 0.001 0.000 0.178 299 N C 0.279 175.758 175.510 -0.053 0.000 1.018 299 N CA -0.273 52.764 53.050 -0.022 0.000 0.882 299 N CB -0.122 38.364 38.487 -0.000 0.000 0.984 299 N HN 0.395 nan 8.380 nan 0.000 0.434 300 L N 1.663 122.813 121.223 -0.122 0.000 2.498 300 L HA -0.103 4.237 4.340 0.001 0.000 0.293 300 L C 1.094 177.882 176.870 -0.138 0.000 1.271 300 L CA -0.021 54.730 54.840 -0.149 0.000 0.831 300 L CB 0.119 41.992 42.059 -0.310 0.000 1.091 300 L HN 0.377 nan 8.230 nan 0.000 0.535 301 D N 0.608 120.939 120.400 -0.116 0.000 2.314 301 D HA -0.073 4.567 4.640 0.001 0.000 0.252 301 D C 0.913 177.149 176.300 -0.106 0.000 1.295 301 D CA -0.346 53.600 54.000 -0.089 0.000 0.995 301 D CB 0.653 41.409 40.800 -0.074 0.000 1.125 301 D HN 0.265 nan 8.370 nan 0.000 0.537 302 L N 0.462 121.643 121.223 -0.070 0.000 2.095 302 L HA -0.078 4.262 4.340 0.001 0.000 0.204 302 L C 1.979 178.815 176.870 -0.055 0.000 1.080 302 L CA 1.436 56.241 54.840 -0.057 0.000 0.759 302 L CB -1.455 40.585 42.059 -0.031 0.000 0.914 302 L HN 0.442 nan 8.230 nan 0.000 0.439 303 N N -0.313 118.357 118.700 -0.050 0.000 2.270 303 N HA -0.151 4.589 4.740 0.001 0.000 0.181 303 N C 1.290 176.773 175.510 -0.046 0.000 1.016 303 N CA 0.928 53.956 53.050 -0.037 0.000 0.870 303 N CB -0.018 38.452 38.487 -0.029 0.000 0.979 303 N HN 0.195 nan 8.380 nan 0.000 0.431 304 D N 0.570 120.923 120.400 -0.079 0.000 2.219 304 D HA -0.100 4.541 4.640 0.001 0.000 0.205 304 D C 1.729 177.959 176.300 -0.116 0.000 0.970 304 D CA 0.848 54.792 54.000 -0.093 0.000 0.851 304 D CB 0.036 40.759 40.800 -0.128 0.000 0.943 304 D HN 0.419 nan 8.370 nan 0.000 0.488 305 Q N -0.107 119.595 119.800 -0.164 0.000 2.008 305 Q HA -0.046 4.294 4.340 0.001 0.000 0.196 305 Q C 2.402 178.428 176.000 0.044 0.000 0.973 305 Q CA 0.568 56.270 55.803 -0.169 0.000 0.826 305 Q CB -0.120 28.486 28.738 -0.221 0.000 0.894 305 Q HN 0.065 nan 8.270 nan 0.000 0.439 306 V N 1.275 121.202 119.914 0.022 0.000 2.311 306 V HA -0.371 3.749 4.120 0.001 0.000 0.256 306 V C 2.230 178.344 176.094 0.034 0.000 1.077 306 V CA 2.417 64.735 62.300 0.030 0.000 1.067 306 V CB -0.927 30.899 31.823 0.004 0.000 0.659 306 V HN 0.518 nan 8.190 nan 0.000 0.451 307 T N 0.015 114.594 114.554 0.043 0.000 2.643 307 T HA -0.150 4.200 4.350 0.001 0.000 0.264 307 T C 1.832 176.624 174.700 0.153 0.000 1.045 307 T CA 1.818 63.976 62.100 0.098 0.000 1.155 307 T CB -0.359 68.565 68.868 0.093 0.000 0.863 307 T HN 0.317 nan 8.240 nan 0.000 0.420 308 L N 0.466 121.772 121.223 0.139 0.000 1.997 308 L HA -0.164 4.176 4.340 0.001 0.000 0.216 308 L C 2.637 179.616 176.870 0.181 0.000 1.074 308 L CA 1.521 56.473 54.840 0.187 0.000 0.763 308 L CB -0.758 41.457 42.059 0.260 0.000 0.890 308 L HN 0.259 nan 8.230 nan 0.000 0.434 309 L N -0.292 121.035 121.223 0.173 0.000 2.046 309 L HA -0.243 4.098 4.340 0.001 0.000 0.208 309 L C 2.689 179.564 176.870 0.007 0.000 1.077 309 L CA 1.349 56.242 54.840 0.088 0.000 0.747 309 L CB -0.473 41.637 42.059 0.084 0.000 0.896 309 L HN 0.252 nan 8.230 nan 0.000 0.432 310 K N -0.339 120.044 120.400 -0.029 0.000 2.113 310 K HA -0.237 4.083 4.320 0.001 0.000 0.208 310 K C 1.809 178.232 176.600 -0.296 0.000 1.047 310 K CA 1.876 58.051 56.287 -0.187 0.000 0.928 310 K CB -0.188 32.153 32.500 -0.265 0.000 0.716 310 K HN 0.209 nan 8.250 nan 0.000 0.446 311 Y N -1.547 118.739 120.300 -0.023 0.000 2.509 311 Y HA 0.261 4.811 4.550 0.001 0.000 0.270 311 Y C 2.143 178.080 175.900 0.062 0.000 1.103 311 Y CA 0.680 58.768 58.100 -0.020 0.000 1.278 311 Y CB 0.528 38.940 38.460 -0.080 0.000 1.087 311 Y HN 0.201 nan 8.280 nan 0.000 0.542 312 G N -1.393 107.505 108.800 0.164 0.000 2.719 312 G HA2 -0.072 3.888 3.960 0.001 0.000 0.211 312 G HA3 -0.072 3.888 3.960 0.001 0.000 0.211 312 G C 1.691 176.606 174.900 0.025 0.000 1.140 312 G CA 0.611 45.775 45.100 0.106 0.000 0.790 312 G HN 0.223 nan 8.290 nan 0.000 0.529 313 V N 0.350 120.243 119.914 -0.034 0.000 2.282 313 V HA -0.258 3.862 4.120 0.001 0.000 0.249 313 V C 2.335 178.234 176.094 -0.325 0.000 1.057 313 V CA 1.946 64.135 62.300 -0.185 0.000 1.032 313 V CB -0.466 31.194 31.823 -0.271 0.000 0.645 313 V HN 0.490 nan 8.190 nan 0.000 0.447 314 Y N 0.549 120.737 120.300 -0.187 0.000 2.293 314 Y HA -0.114 4.436 4.550 0.001 0.000 0.291 314 Y C 2.548 178.313 175.900 -0.225 0.000 1.137 314 Y CA 1.875 59.786 58.100 -0.315 0.000 1.202 314 Y CB -0.179 38.192 38.460 -0.149 0.000 0.990 314 Y HN 0.393 nan 8.280 nan 0.000 0.537 315 E N -0.438 119.808 120.200 0.077 0.000 2.150 315 E HA -0.162 4.188 4.350 0.001 0.000 0.193 315 E C 2.341 178.909 176.600 -0.052 0.000 0.985 315 E CA 0.800 57.233 56.400 0.054 0.000 0.814 315 E CB -0.172 29.559 29.700 0.051 0.000 0.752 315 E HN 0.459 nan 8.360 nan 0.000 0.466 316 A N 1.210 123.969 122.820 -0.101 0.000 1.872 316 A HA -0.134 4.186 4.320 0.001 0.000 0.214 316 A C 2.163 179.629 177.584 -0.197 0.000 1.187 316 A CA 0.854 52.820 52.037 -0.118 0.000 0.614 316 A CB -0.525 18.420 19.000 -0.091 0.000 0.826 316 A HN 0.111 nan 8.150 nan 0.000 0.442 317 I N -1.377 118.991 120.570 -0.337 0.000 2.163 317 I HA -0.280 3.890 4.170 0.001 0.000 0.243 317 I C 2.163 178.043 176.117 -0.396 0.000 1.085 317 I CA 1.515 62.540 61.300 -0.458 0.000 1.347 317 I CB -0.347 37.210 38.000 -0.738 0.000 1.044 317 I HN 0.310 nan 8.210 nan 0.000 0.408 318 F N 0.613 120.430 119.950 -0.221 0.000 2.325 318 F HA -0.083 4.444 4.527 0.000 0.000 0.299 318 F C 2.463 178.083 175.800 -0.300 0.000 1.090 318 F CA 0.890 58.719 58.000 -0.286 0.000 1.392 318 F CB -1.094 37.680 39.000 -0.377 0.000 1.053 318 F HN 0.004 nan 8.300 nan 0.000 0.521 319 A N -0.134 122.624 122.820 -0.104 0.000 1.872 319 A HA -0.148 4.172 4.320 0.001 0.000 0.214 319 A C 2.254 179.785 177.584 -0.088 0.000 1.187 319 A CA 1.446 53.386 52.037 -0.162 0.000 0.614 319 A CB -0.656 18.385 19.000 0.068 0.000 0.826 319 A HN 0.296 nan 8.150 nan 0.000 0.442 320 M N -0.654 118.904 119.600 -0.069 0.000 2.254 320 M HA 0.015 4.496 4.480 0.001 0.000 0.265 320 M C 1.949 178.220 176.300 -0.049 0.000 1.066 320 M CA 0.975 56.235 55.300 -0.066 0.000 1.123 320 M CB -0.341 32.129 32.600 -0.217 0.000 1.388 320 M HN 0.328 nan 8.290 nan 0.000 0.425 321 L N -0.334 120.846 121.223 -0.071 0.000 2.275 321 L HA -0.153 4.187 4.340 0.001 0.000 0.215 321 L C 2.363 179.232 176.870 -0.002 0.000 1.119 321 L CA 0.745 55.554 54.840 -0.052 0.000 0.790 321 L CB -0.372 41.649 42.059 -0.064 0.000 0.919 321 L HN 0.303 nan 8.230 nan 0.000 0.443 322 S N -0.803 114.923 115.700 0.043 0.000 2.382 322 S HA -0.172 4.298 4.470 0.001 0.000 0.228 322 S C 2.128 176.811 174.600 0.139 0.000 1.027 322 S CA 1.376 59.645 58.200 0.115 0.000 0.991 322 S CB -0.152 63.176 63.200 0.213 0.000 0.823 322 S HN 0.384 nan 8.310 nan 0.000 0.469 323 S N 1.318 117.101 115.700 0.140 0.000 2.392 323 S HA -0.124 4.346 4.470 0.001 0.000 0.232 323 S C 1.892 176.557 174.600 0.108 0.000 1.041 323 S CA 1.555 59.833 58.200 0.130 0.000 1.026 323 S CB -0.484 62.783 63.200 0.111 0.000 0.845 323 S HN 0.631 nan 8.310 nan 0.000 0.465 324 V N -1.283 118.679 119.914 0.081 0.000 3.514 324 V HA 0.402 4.522 4.120 0.001 0.000 0.301 324 V C 0.081 176.245 176.094 0.117 0.000 1.346 324 V CA -0.076 62.279 62.300 0.092 0.000 1.156 324 V CB -0.876 30.979 31.823 0.053 0.000 1.029 324 V HN 0.276 nan 8.190 nan 0.000 0.428 325 M N 2.558 122.230 119.600 0.120 0.000 2.578 325 M HA 0.536 5.016 4.480 0.001 0.000 0.321 325 M C -0.219 176.232 176.300 0.252 0.000 1.182 325 M CA -0.294 55.110 55.300 0.174 0.000 0.965 325 M CB 2.039 34.666 32.600 0.047 0.000 1.694 325 M HN 0.564 nan 8.290 nan 0.000 0.461 326 N N 0.153 119.065 118.700 0.352 0.000 2.774 326 N HA 0.364 5.105 4.740 0.001 0.000 0.264 326 N C -0.112 175.568 175.510 0.284 0.000 1.415 326 N CA -0.961 52.261 53.050 0.286 0.000 0.815 326 N CB 1.539 40.176 38.487 0.249 0.000 1.514 326 N HN 0.737 nan 8.380 nan 0.000 0.523 327 K N -0.712 119.791 120.400 0.172 0.000 2.286 327 K HA -0.151 4.170 4.320 0.001 0.000 0.203 327 K C -0.161 176.434 176.600 -0.010 0.000 1.045 327 K CA 1.739 58.074 56.287 0.079 0.000 0.935 327 K CB -0.202 32.330 32.500 0.053 0.000 0.737 327 K HN 0.474 nan 8.250 nan 0.000 0.460 328 D N 0.270 120.724 120.400 0.090 0.000 2.398 328 D HA 0.173 4.814 4.640 0.001 0.000 0.210 328 D C 0.840 177.221 176.300 0.135 0.000 1.094 328 D CA 0.757 54.814 54.000 0.096 0.000 0.839 328 D CB 1.270 42.173 40.800 0.171 0.000 0.963 328 D HN 0.483 nan 8.370 nan 0.000 0.506 329 G N 0.904 109.773 108.800 0.115 0.000 2.356 329 G HA2 0.334 4.294 3.960 0.001 0.000 0.266 329 G HA3 0.334 4.294 3.960 0.001 0.000 0.266 329 G C -1.536 173.332 174.900 -0.052 0.000 1.312 329 G CA -0.293 44.719 45.100 -0.147 0.000 0.922 329 G HN 0.095 nan 8.290 nan 0.000 0.480 330 M N -1.355 117.859 119.600 -0.644 0.000 2.578 330 M HA 0.797 5.277 4.480 0.001 0.000 0.276 330 M C -1.656 174.465 176.300 -0.298 0.000 1.245 330 M CA -0.990 54.170 55.300 -0.233 0.000 0.871 330 M CB 1.793 34.372 32.600 -0.034 0.000 1.722 330 M HN 0.503 nan 8.290 nan 0.000 0.473 331 L N 2.544 123.800 121.223 0.056 0.000 2.426 331 L HA 0.647 4.987 4.340 0.001 0.000 0.271 331 L C 0.067 176.949 176.870 0.021 0.000 1.169 331 L CA -0.030 54.888 54.840 0.129 0.000 0.836 331 L CB 1.206 43.360 42.059 0.158 0.000 1.112 331 L HN 0.641 nan 8.230 nan 0.000 0.465 332 V N 0.434 120.373 119.914 0.041 0.000 3.141 332 V HA 0.916 5.036 4.120 0.001 0.000 0.312 332 V C 0.238 176.323 176.094 -0.016 0.000 1.157 332 V CA -0.933 61.359 62.300 -0.013 0.000 1.041 332 V CB 1.444 33.275 31.823 0.013 0.000 1.071 332 V HN 1.279 nan 8.190 nan 0.000 0.441 333 A N 1.738 124.481 122.820 -0.129 0.000 2.362 333 A HA -0.164 4.156 4.320 0.001 0.000 0.290 333 A C 0.323 177.900 177.584 -0.013 0.000 1.441 333 A CA 1.239 53.187 52.037 -0.149 0.000 0.743 333 A CB -2.687 16.358 19.000 0.075 0.000 1.125 333 A HN 2.320 nan 8.150 nan 0.000 0.378 334 Y N -2.928 117.400 120.300 0.046 0.000 3.589 334 Y HA -0.142 4.409 4.550 0.000 0.000 0.218 334 Y C 2.013 177.948 175.900 0.059 0.000 1.234 334 Y CA 1.741 59.866 58.100 0.042 0.000 1.576 334 Y CB -1.814 36.666 38.460 0.032 0.000 1.487 334 Y HN 2.439 nan 8.280 nan 0.000 0.616 335 G N -1.264 107.617 108.800 0.135 0.000 2.179 335 G HA2 -0.410 3.550 3.960 0.001 0.000 0.260 335 G HA3 -0.410 3.550 3.960 0.001 0.000 0.260 335 G C 1.015 176.011 174.900 0.159 0.000 0.977 335 G CA 0.529 45.716 45.100 0.145 0.000 0.641 335 G HN 0.600 nan 8.290 nan 0.000 0.533 336 N N 0.561 119.364 118.700 0.172 0.000 2.216 336 N HA 0.154 4.894 4.740 0.001 0.000 0.183 336 N C 1.470 177.102 175.510 0.203 0.000 1.017 336 N CA 0.813 53.967 53.050 0.172 0.000 0.861 336 N CB 0.090 38.681 38.487 0.174 0.000 0.986 336 N HN 0.577 nan 8.380 nan 0.000 0.428 337 G N -0.337 108.588 108.800 0.209 0.000 2.735 337 G HA2 0.585 4.545 3.960 0.001 0.000 0.301 337 G HA3 0.585 4.545 3.960 0.001 0.000 0.301 337 G C -1.733 173.335 174.900 0.280 0.000 1.279 337 G CA -0.415 44.841 45.100 0.260 0.000 1.019 337 G HN 0.112 nan 8.290 nan 0.000 0.497 338 F N 0.284 120.280 119.950 0.076 0.000 2.653 338 F HA 0.551 5.078 4.527 0.000 0.000 0.327 338 F C -1.071 174.759 175.800 0.050 0.000 1.195 338 F CA -0.929 57.108 58.000 0.063 0.000 0.993 338 F CB 1.508 40.535 39.000 0.044 0.000 1.259 338 F HN 0.394 nan 8.300 nan 0.000 0.478 339 I N 6.380 126.758 120.570 -0.319 0.000 2.336 339 I HA 0.338 4.508 4.170 0.001 0.000 0.292 339 I C 0.128 176.087 176.117 -0.262 0.000 0.991 339 I CA -0.222 61.000 61.300 -0.130 0.000 1.227 339 I CB 1.301 39.320 38.000 0.033 0.000 1.366 339 I HN 0.762 nan 8.210 nan 0.000 0.466 340 T N 3.522 118.083 114.554 0.011 0.000 2.919 340 T HA 0.184 4.535 4.350 0.001 0.000 0.302 340 T C 1.193 175.912 174.700 0.033 0.000 1.031 340 T CA -0.329 61.806 62.100 0.058 0.000 1.127 340 T CB 1.230 70.211 68.868 0.188 0.000 0.952 340 T HN 0.794 nan 8.240 nan 0.000 0.540 341 R N 0.949 121.364 120.500 -0.142 0.000 2.083 341 R HA -0.132 4.209 4.340 0.001 0.000 0.237 341 R C 2.133 178.357 176.300 -0.127 0.000 1.137 341 R CA 1.566 57.449 56.100 -0.361 0.000 0.951 341 R CB -0.198 29.659 30.300 -0.738 0.000 0.851 341 R HN 0.745 nan 8.270 nan 0.000 0.434 342 E N 0.105 120.280 120.200 -0.042 0.000 2.085 342 E HA -0.221 4.130 4.350 0.001 0.000 0.194 342 E C 1.652 178.317 176.600 0.109 0.000 0.994 342 E CA 1.113 57.527 56.400 0.024 0.000 0.801 342 E CB -0.453 29.271 29.700 0.041 0.000 0.743 342 E HN 0.331 nan 8.360 nan 0.000 0.453 343 F N 1.234 121.194 119.950 0.016 0.000 2.171 343 F HA -0.131 4.397 4.527 0.001 0.000 0.300 343 F C 2.082 177.909 175.800 0.046 0.000 1.090 343 F CA 0.980 59.006 58.000 0.043 0.000 1.293 343 F CB -0.316 38.719 39.000 0.060 0.000 1.013 343 F HN -0.062 nan 8.300 nan 0.000 0.486 344 L N 0.142 121.311 121.223 -0.091 0.000 2.093 344 L HA -0.203 4.137 4.340 0.001 0.000 0.208 344 L C 2.223 179.032 176.870 -0.102 0.000 1.085 344 L CA 1.503 56.248 54.840 -0.157 0.000 0.755 344 L CB -0.575 41.515 42.059 0.052 0.000 0.904 344 L HN 0.099 nan 8.230 nan 0.000 0.435 345 K N -0.408 119.966 120.400 -0.043 0.000 2.366 345 K HA -0.045 4.275 4.320 0.001 0.000 0.198 345 K C 2.013 178.597 176.600 -0.026 0.000 1.044 345 K CA 1.203 57.480 56.287 -0.016 0.000 0.973 345 K CB -0.128 32.368 32.500 -0.007 0.000 0.767 345 K HN 0.276 nan 8.250 nan 0.000 0.475 346 S N 0.670 116.337 115.700 -0.055 0.000 2.562 346 S HA 0.077 4.547 4.470 0.001 0.000 0.221 346 S C 0.859 175.418 174.600 -0.068 0.000 0.975 346 S CA -0.339 57.843 58.200 -0.029 0.000 0.918 346 S CB -0.342 62.883 63.200 0.041 0.000 0.772 346 S HN 0.092 nan 8.310 nan 0.000 0.531 347 L N 1.666 122.807 121.223 -0.137 0.000 2.474 347 L HA 0.286 4.626 4.340 0.001 0.000 0.259 347 L C 1.117 177.991 176.870 0.006 0.000 1.232 347 L CA -0.622 54.151 54.840 -0.112 0.000 0.821 347 L CB 0.268 42.248 42.059 -0.131 0.000 1.108 347 L HN 0.256 nan 8.230 nan 0.000 0.495 348 R N 1.637 122.166 120.500 0.048 0.000 2.491 348 R HA 0.079 4.420 4.340 0.001 0.000 0.283 348 R C -0.174 176.250 176.300 0.206 0.000 1.072 348 R CA -0.394 55.774 56.100 0.113 0.000 1.048 348 R CB 0.541 30.907 30.300 0.111 0.000 0.983 348 R HN 0.423 nan 8.270 nan 0.000 0.450 349 K N 5.160 125.625 120.400 0.108 0.000 2.436 349 K HA 0.056 4.377 4.320 0.001 0.000 0.275 349 K C -1.472 175.136 176.600 0.013 0.000 0.999 349 K CA -1.205 55.111 56.287 0.047 0.000 0.980 349 K CB 0.853 33.361 32.500 0.012 0.000 0.919 349 K HN 0.475 nan 8.250 nan 0.000 0.484 350 P HA -0.101 nan 4.420 nan 0.000 0.227 350 P C 0.785 177.993 177.300 -0.153 0.000 1.161 350 P CA 0.927 63.913 63.100 -0.189 0.000 0.788 350 P CB 0.062 31.585 31.700 -0.294 0.000 0.822 351 F N 1.683 121.629 119.950 -0.006 0.000 2.135 351 F HA -0.266 4.261 4.527 0.001 0.000 0.300 351 F C 2.567 178.367 175.800 -0.001 0.000 1.074 351 F CA 1.797 59.803 58.000 0.010 0.000 1.262 351 F CB -1.932 37.069 39.000 0.002 0.000 1.013 351 F HN 0.144 nan 8.300 nan 0.000 0.489 352 C N -1.562 117.825 119.300 0.145 0.000 2.539 352 C HA 0.077 4.538 4.460 0.001 0.000 0.271 352 C C 1.659 176.681 174.990 0.052 0.000 1.412 352 C CA -0.084 58.977 59.018 0.071 0.000 1.729 352 C CB -1.098 26.664 27.740 0.038 0.000 1.739 352 C HN 0.342 nan 8.230 nan 0.000 0.570 353 D N 0.977 121.399 120.400 0.037 0.000 2.417 353 D HA 0.208 4.848 4.640 0.001 0.000 0.207 353 D C 1.974 178.292 176.300 0.031 0.000 1.075 353 D CA 0.270 54.282 54.000 0.020 0.000 0.851 353 D CB -0.013 40.778 40.800 -0.015 0.000 0.976 353 D HN 0.503 nan 8.370 nan 0.000 0.505 354 I N 0.671 121.272 120.570 0.052 0.000 2.163 354 I HA -0.240 3.930 4.170 0.001 0.000 0.243 354 I C 2.172 178.338 176.117 0.082 0.000 1.085 354 I CA 1.059 62.409 61.300 0.084 0.000 1.347 354 I CB -0.135 37.952 38.000 0.145 0.000 1.044 354 I HN -0.037 nan 8.210 nan 0.000 0.408 355 M N -0.633 119.030 119.600 0.104 0.000 2.501 355 M HA -0.007 4.473 4.480 0.001 0.000 0.261 355 M C 2.079 178.487 176.300 0.181 0.000 1.129 355 M CA 0.906 56.259 55.300 0.088 0.000 1.126 355 M CB -0.851 31.843 32.600 0.156 0.000 1.359 355 M HN 0.130 nan 8.290 nan 0.000 0.471 356 E N 0.968 121.303 120.200 0.225 0.000 2.049 356 E HA -0.170 4.180 4.350 0.001 0.000 0.198 356 E C -0.666 176.039 176.600 0.175 0.000 1.007 356 E CA 1.727 58.278 56.400 0.252 0.000 0.809 356 E CB -1.545 28.230 29.700 0.124 0.000 0.749 356 E HN 0.306 nan 8.360 nan 0.000 0.450 357 P HA -0.139 nan 4.420 nan 0.000 0.219 357 P C 0.995 178.284 177.300 -0.018 0.000 1.146 357 P CA 1.406 64.514 63.100 0.013 0.000 0.808 357 P CB 0.057 31.728 31.700 -0.048 0.000 0.779 358 K N -0.944 119.389 120.400 -0.112 0.000 2.103 358 K HA -0.015 4.305 4.320 0.001 0.000 0.204 358 K C 1.875 178.416 176.600 -0.099 0.000 1.052 358 K CA 1.099 57.259 56.287 -0.211 0.000 0.945 358 K CB -1.003 31.277 32.500 -0.366 0.000 0.722 358 K HN 0.080 nan 8.250 nan 0.000 0.443 359 F N 1.589 121.561 119.950 0.036 0.000 2.186 359 F HA -0.159 4.368 4.527 0.000 0.000 0.299 359 F C 1.768 177.610 175.800 0.069 0.000 1.090 359 F CA 1.292 59.326 58.000 0.056 0.000 1.307 359 F CB -0.268 38.754 39.000 0.037 0.000 1.019 359 F HN 0.056 nan 8.300 nan 0.000 0.489 360 D N -0.482 120.057 120.400 0.232 0.000 2.117 360 D HA -0.214 4.426 4.640 0.001 0.000 0.197 360 D C 2.124 178.508 176.300 0.140 0.000 0.987 360 D CA 1.210 55.302 54.000 0.153 0.000 0.829 360 D CB -0.691 40.177 40.800 0.113 0.000 0.961 360 D HN 0.265 nan 8.370 nan 0.000 0.460 361 F N 1.800 121.755 119.950 0.009 0.000 2.146 361 F HA -0.061 4.466 4.527 0.000 0.000 0.298 361 F C 2.212 178.043 175.800 0.051 0.000 1.096 361 F CA 1.361 59.362 58.000 0.002 0.000 1.275 361 F CB -0.232 38.724 39.000 -0.074 0.000 1.008 361 F HN -0.083 nan 8.300 nan 0.000 0.480 362 A N 0.751 123.709 122.820 0.230 0.000 1.883 362 A HA -0.219 4.102 4.320 0.001 0.000 0.217 362 A C 2.200 179.847 177.584 0.105 0.000 1.186 362 A CA 2.058 54.201 52.037 0.177 0.000 0.624 362 A CB -0.758 18.329 19.000 0.146 0.000 0.822 362 A HN 0.422 nan 8.150 nan 0.000 0.444 363 M N -0.399 119.260 119.600 0.098 0.000 2.159 363 M HA -0.117 4.363 4.480 0.001 0.000 0.263 363 M C 1.903 178.200 176.300 -0.005 0.000 1.063 363 M CA 1.748 57.088 55.300 0.067 0.000 1.110 363 M CB -1.127 31.521 32.600 0.080 0.000 1.374 363 M HN 0.428 nan 8.290 nan 0.000 0.411 364 K N -1.259 119.103 120.400 -0.063 0.000 2.116 364 K HA -0.068 4.253 4.320 0.001 0.000 0.203 364 K C 1.863 178.359 176.600 -0.173 0.000 1.052 364 K CA 0.888 57.104 56.287 -0.119 0.000 0.952 364 K CB -0.274 32.140 32.500 -0.144 0.000 0.729 364 K HN 0.128 nan 8.250 nan 0.000 0.446 365 F N 2.297 121.982 119.950 -0.443 0.000 2.146 365 F HA -0.141 4.386 4.527 0.000 0.000 0.298 365 F C 1.605 177.263 175.800 -0.237 0.000 1.096 365 F CA 1.217 58.945 58.000 -0.453 0.000 1.275 365 F CB 0.056 38.672 39.000 -0.641 0.000 1.008 365 F HN 0.006 nan 8.300 nan 0.000 0.480 366 N N 0.790 119.482 118.700 -0.014 0.000 2.309 366 N HA -0.095 4.645 4.740 0.001 0.000 0.182 366 N C 1.849 177.293 175.510 -0.111 0.000 1.018 366 N CA 1.144 54.170 53.050 -0.041 0.000 0.876 366 N CB -0.667 37.858 38.487 0.063 0.000 0.972 366 N HN 0.380 nan 8.380 nan 0.000 0.434 367 A N 0.164 122.918 122.820 -0.110 0.000 2.125 367 A HA -0.037 4.283 4.320 0.001 0.000 0.219 367 A C 1.856 179.348 177.584 -0.153 0.000 1.156 367 A CA 0.653 52.630 52.037 -0.101 0.000 0.671 367 A CB -0.351 18.601 19.000 -0.080 0.000 0.794 367 A HN 0.115 nan 8.150 nan 0.000 0.459 368 L N -0.431 120.635 121.223 -0.262 0.000 2.465 368 L HA -0.017 4.324 4.340 0.001 0.000 0.224 368 L C 0.720 177.418 176.870 -0.286 0.000 1.145 368 L CA 1.203 55.844 54.840 -0.332 0.000 0.834 368 L CB -0.920 40.806 42.059 -0.554 0.000 0.944 368 L HN 0.569 nan 8.230 nan 0.000 0.451 369 E N -0.973 119.104 120.200 -0.206 0.000 2.440 369 E HA -0.254 4.096 4.350 0.001 0.000 0.246 369 E C -0.109 176.455 176.600 -0.060 0.000 1.165 369 E CA -0.108 56.235 56.400 -0.095 0.000 0.726 369 E CB -1.505 28.184 29.700 -0.019 0.000 1.271 369 E HN 0.121 nan 8.360 nan 0.000 0.397 370 L N 1.349 122.450 121.223 -0.204 0.000 2.452 370 L HA 0.168 4.508 4.340 0.001 0.000 0.267 370 L C 0.864 177.721 176.870 -0.021 0.000 1.188 370 L CA 0.623 55.368 54.840 -0.158 0.000 0.821 370 L CB 0.555 42.401 42.059 -0.355 0.000 1.102 370 L HN 0.174 nan 8.230 nan 0.000 0.470 371 D N -0.910 119.516 120.400 0.043 0.000 2.506 371 D HA 0.223 4.863 4.640 0.001 0.000 0.254 371 D C 0.263 176.551 176.300 -0.019 0.000 1.089 371 D CA -0.524 53.493 54.000 0.028 0.000 1.050 371 D CB 0.451 41.268 40.800 0.027 0.000 1.221 371 D HN 0.380 nan 8.370 nan 0.000 0.589 372 D N -0.688 119.713 120.400 0.002 0.000 2.178 372 D HA -0.151 4.490 4.640 0.001 0.000 0.201 372 D C 1.945 178.052 176.300 -0.322 0.000 0.980 372 D CA 1.723 55.692 54.000 -0.052 0.000 0.842 372 D CB -0.155 40.798 40.800 0.256 0.000 0.948 372 D HN 0.484 nan 8.370 nan 0.000 0.472 373 S N 0.939 116.347 115.700 -0.488 0.000 2.368 373 S HA -0.156 4.314 4.470 0.001 0.000 0.225 373 S C 1.543 175.824 174.600 -0.532 0.000 1.030 373 S CA 0.926 58.594 58.200 -0.888 0.000 0.999 373 S CB -0.155 62.637 63.200 -0.680 0.000 0.844 373 S HN 0.078 nan 8.310 nan 0.000 0.459 374 D N 2.214 122.486 120.400 -0.214 0.000 2.077 374 D HA -0.018 4.622 4.640 0.001 0.000 0.193 374 D C 2.063 178.306 176.300 -0.095 0.000 0.989 374 D CA 1.374 55.319 54.000 -0.092 0.000 0.831 374 D CB -0.593 40.217 40.800 0.016 0.000 0.979 374 D HN 0.417 nan 8.370 nan 0.000 0.449 375 I N 1.677 122.182 120.570 -0.108 0.000 2.145 375 I HA -0.347 3.823 4.170 0.001 0.000 0.244 375 I C 2.694 178.753 176.117 -0.098 0.000 1.075 375 I CA 1.624 62.910 61.300 -0.023 0.000 1.332 375 I CB -0.467 37.514 38.000 -0.032 0.000 1.033 375 I HN 0.029 nan 8.210 nan 0.000 0.410 376 S N 1.485 116.899 115.700 -0.476 0.000 2.365 376 S HA -0.223 4.247 4.470 0.001 0.000 0.225 376 S C 2.004 176.663 174.600 0.099 0.000 1.039 376 S CA 1.392 59.376 58.200 -0.360 0.000 1.033 376 S CB -1.091 61.929 63.200 -0.299 0.000 0.887 376 S HN 0.441 nan 8.310 nan 0.000 0.447 377 L N -0.445 120.799 121.223 0.035 0.000 2.046 377 L HA 0.013 4.353 4.340 0.001 0.000 0.208 377 L C 2.565 179.563 176.870 0.213 0.000 1.077 377 L CA 1.650 56.555 54.840 0.109 0.000 0.747 377 L CB -0.652 41.404 42.059 -0.005 0.000 0.896 377 L HN 0.282 nan 8.230 nan 0.000 0.432 378 F N 0.429 120.422 119.950 0.070 0.000 2.095 378 F HA -0.213 4.314 4.527 0.000 0.000 0.298 378 F C 2.276 178.158 175.800 0.137 0.000 1.104 378 F CA 1.637 59.708 58.000 0.118 0.000 1.232 378 F CB -0.374 38.711 39.000 0.142 0.000 0.987 378 F HN -0.254 nan 8.300 nan 0.000 0.475 379 V N 0.416 120.443 119.914 0.187 0.000 2.490 379 V HA -0.266 3.855 4.120 0.001 0.000 0.250 379 V C 2.705 178.908 176.094 0.182 0.000 1.061 379 V CA 1.563 63.925 62.300 0.103 0.000 1.064 379 V CB -1.604 30.309 31.823 0.150 0.000 0.670 379 V HN 0.484 nan 8.190 nan 0.000 0.461 380 A N 0.124 123.118 122.820 0.289 0.000 1.933 380 A HA -0.091 4.229 4.320 0.001 0.000 0.218 380 A C 2.408 180.057 177.584 0.109 0.000 1.175 380 A CA 2.005 54.181 52.037 0.233 0.000 0.628 380 A CB -0.651 18.473 19.000 0.206 0.000 0.814 380 A HN 0.559 nan 8.150 nan 0.000 0.444 381 A N 0.082 122.944 122.820 0.070 0.000 1.929 381 A HA 0.022 4.342 4.320 0.001 0.000 0.216 381 A C 2.079 179.638 177.584 -0.041 0.000 1.176 381 A CA 1.485 53.541 52.037 0.031 0.000 0.628 381 A CB -0.626 18.405 19.000 0.052 0.000 0.816 381 A HN 1.038 nan 8.150 nan 0.000 0.444 382 I N -1.297 119.181 120.570 -0.153 0.000 2.315 382 I HA -0.139 4.031 4.170 0.001 0.000 0.248 382 I C 1.926 178.031 176.117 -0.019 0.000 1.117 382 I CA 1.452 62.658 61.300 -0.157 0.000 1.404 382 I CB -0.227 37.599 38.000 -0.290 0.000 1.071 382 I HN 0.275 nan 8.210 nan 0.000 0.419 383 I N 0.381 120.967 120.570 0.027 0.000 2.353 383 I HA -0.186 3.985 4.170 0.001 0.000 0.248 383 I C 0.783 176.979 176.117 0.131 0.000 1.119 383 I CA 0.608 61.960 61.300 0.085 0.000 1.417 383 I CB -0.303 37.746 38.000 0.082 0.000 1.078 383 I HN 0.282 nan 8.210 nan 0.000 0.421 384 C N 1.396 120.766 119.300 0.117 0.000 2.484 384 C HA 0.269 4.729 4.460 0.001 0.000 0.494 384 C C 0.512 175.553 174.990 0.086 0.000 1.052 384 C CA -1.035 58.062 59.018 0.132 0.000 1.307 384 C CB -1.527 26.292 27.740 0.133 0.000 1.464 384 C HN 0.444 nan 8.230 nan 0.000 0.564 385 C N 2.048 121.393 119.300 0.075 0.000 2.225 385 C HA 0.518 4.978 4.460 0.001 0.000 0.323 385 C C 1.651 176.659 174.990 0.029 0.000 1.164 385 C CA -0.295 58.750 59.018 0.046 0.000 1.565 385 C CB -0.733 27.029 27.740 0.037 0.000 2.124 385 C HN 0.981 nan 8.230 nan 0.000 0.461 386 G N 3.163 111.979 108.800 0.027 0.000 3.262 386 G HA2 0.005 3.966 3.960 0.001 0.000 0.222 386 G HA3 0.005 3.966 3.960 0.001 0.000 0.222 386 G C 0.667 175.562 174.900 -0.008 0.000 1.269 386 G CA 0.331 45.438 45.100 0.011 0.000 1.032 386 G HN 0.859 nan 8.290 nan 0.000 0.502 387 D N -0.386 120.002 120.400 -0.020 0.000 2.473 387 D HA 0.032 4.673 4.640 0.001 0.000 0.230 387 D C 0.827 177.064 176.300 -0.104 0.000 1.097 387 D CA -0.309 53.665 54.000 -0.045 0.000 0.861 387 D CB 0.576 41.360 40.800 -0.028 0.000 1.114 387 D HN 0.031 nan 8.370 nan 0.000 0.500 388 R N 2.089 122.515 120.500 -0.122 0.000 2.678 388 R HA 0.093 4.433 4.340 0.001 0.000 0.264 388 R C -2.334 173.806 176.300 -0.266 0.000 0.995 388 R CA -0.980 54.962 56.100 -0.263 0.000 1.098 388 R CB -1.186 29.049 30.300 -0.108 0.000 0.949 388 R HN 0.020 nan 8.270 nan 0.000 0.422 389 P HA 0.139 nan 4.420 nan 0.000 0.276 389 P C 0.481 177.744 177.300 -0.062 0.000 1.243 389 P CA 0.517 63.468 63.100 -0.247 0.000 0.768 389 P CB 0.767 32.266 31.700 -0.334 0.000 0.856 390 G N 2.588 111.365 108.800 -0.039 0.000 2.157 390 G HA2 -0.235 3.726 3.960 0.001 0.000 0.239 390 G HA3 -0.235 3.726 3.960 0.001 0.000 0.239 390 G C -0.005 174.886 174.900 -0.015 0.000 0.982 390 G CA -0.585 44.511 45.100 -0.007 0.000 0.650 390 G HN 0.461 nan 8.290 nan 0.000 0.527 391 L N 1.161 122.366 121.223 -0.031 0.000 2.562 391 L HA 0.206 4.546 4.340 0.001 0.000 0.271 391 L C 2.151 178.990 176.870 -0.051 0.000 1.167 391 L CA -0.385 54.432 54.840 -0.038 0.000 0.917 391 L CB 0.431 42.465 42.059 -0.043 0.000 1.187 391 L HN 0.189 nan 8.230 nan 0.000 0.482 392 L N 3.226 124.412 121.223 -0.061 0.000 1.938 392 L HA -0.158 4.182 4.340 0.001 0.000 0.212 392 L C 1.396 178.206 176.870 -0.099 0.000 1.085 392 L CA 1.409 56.206 54.840 -0.073 0.000 0.760 392 L CB -0.255 41.757 42.059 -0.078 0.000 0.888 392 L HN 0.688 nan 8.230 nan 0.000 0.433 393 N N 0.789 119.401 118.700 -0.147 0.000 3.178 393 N HA 0.053 4.793 4.740 0.001 0.000 0.300 393 N C 0.634 176.041 175.510 -0.173 0.000 1.242 393 N CA -0.390 52.524 53.050 -0.226 0.000 1.192 393 N CB 0.457 38.693 38.487 -0.418 0.000 1.463 393 N HN 0.199 nan 8.380 nan 0.000 0.539 394 V N 0.472 120.326 119.914 -0.099 0.000 3.458 394 V HA 0.241 4.361 4.120 0.001 0.000 0.318 394 V C 1.125 177.203 176.094 -0.026 0.000 1.182 394 V CA 0.901 63.170 62.300 -0.052 0.000 1.303 394 V CB -0.386 31.415 31.823 -0.038 0.000 1.073 394 V HN 0.458 nan 8.190 nan 0.000 0.418 395 G N -0.566 108.213 108.800 -0.035 0.000 2.828 395 G HA2 0.127 4.087 3.960 0.001 0.000 0.201 395 G HA3 0.127 4.087 3.960 0.001 0.000 0.201 395 G C 1.121 176.116 174.900 0.159 0.000 1.102 395 G CA 0.529 45.661 45.100 0.052 0.000 0.815 395 G HN 0.628 nan 8.290 nan 0.000 0.590 396 H N 0.428 119.492 119.070 -0.010 0.000 2.333 396 H HA 0.084 4.640 4.556 0.000 0.000 0.302 396 H C 2.613 177.940 175.328 -0.001 0.000 1.075 396 H CA 0.759 56.802 56.048 -0.008 0.000 1.348 396 H CB 0.164 29.914 29.762 -0.020 0.000 1.393 396 H HN 0.199 nan 8.280 nan 0.000 0.509 397 I N 1.448 122.088 120.570 0.118 0.000 2.151 397 I HA -0.298 3.873 4.170 0.001 0.000 0.243 397 I C 2.229 178.387 176.117 0.069 0.000 1.080 397 I CA 1.526 62.866 61.300 0.068 0.000 1.339 397 I CB -0.354 37.661 38.000 0.024 0.000 1.039 397 I HN 0.357 nan 8.210 nan 0.000 0.409 398 E N 0.900 121.136 120.200 0.059 0.000 2.118 398 E HA -0.245 4.106 4.350 0.001 0.000 0.195 398 E C 2.147 178.785 176.600 0.062 0.000 0.992 398 E CA 1.216 57.649 56.400 0.055 0.000 0.804 398 E CB -0.096 29.630 29.700 0.043 0.000 0.741 398 E HN 0.518 nan 8.360 nan 0.000 0.458 399 K N 0.105 120.545 120.400 0.067 0.000 2.167 399 K HA -0.005 4.316 4.320 0.001 0.000 0.203 399 K C 2.138 178.775 176.600 0.061 0.000 1.052 399 K CA 0.872 57.192 56.287 0.056 0.000 0.956 399 K CB -0.007 32.519 32.500 0.043 0.000 0.735 399 K HN 0.129 nan 8.250 nan 0.000 0.451 400 M N 0.606 120.249 119.600 0.071 0.000 2.132 400 M HA -0.192 4.288 4.480 0.001 0.000 0.263 400 M C 2.466 178.817 176.300 0.086 0.000 1.065 400 M CA 1.581 56.926 55.300 0.075 0.000 1.122 400 M CB -0.237 32.414 32.600 0.084 0.000 1.365 400 M HN 0.165 nan 8.290 nan 0.000 0.411 401 Q N 0.852 120.705 119.800 0.088 0.000 2.079 401 Q HA -0.221 4.119 4.340 0.001 0.000 0.200 401 Q C 1.939 178.006 176.000 0.112 0.000 0.974 401 Q CA 1.654 57.516 55.803 0.097 0.000 0.840 401 Q CB -0.026 28.764 28.738 0.087 0.000 0.898 401 Q HN 0.535 nan 8.270 nan 0.000 0.430 402 E N -0.848 119.411 120.200 0.098 0.000 2.085 402 E HA -0.198 4.152 4.350 0.001 0.000 0.194 402 E C 1.771 178.451 176.600 0.132 0.000 0.994 402 E CA 1.317 57.778 56.400 0.102 0.000 0.801 402 E CB -0.317 29.421 29.700 0.063 0.000 0.743 402 E HN 0.523 nan 8.360 nan 0.000 0.453 403 G N 1.032 109.905 108.800 0.121 0.000 2.402 403 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 403 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 403 G C 1.602 176.588 174.900 0.144 0.000 1.162 403 G CA 0.767 45.955 45.100 0.148 0.000 0.777 403 G HN 0.242 nan 8.290 nan 0.000 0.539 404 I N 0.373 121.017 120.570 0.122 0.000 2.179 404 I HA -0.165 4.006 4.170 0.001 0.000 0.242 404 I C 2.790 178.995 176.117 0.148 0.000 1.088 404 I CA 0.596 61.966 61.300 0.117 0.000 1.357 404 I CB -0.304 37.764 38.000 0.113 0.000 1.051 404 I HN 0.015 nan 8.210 nan 0.000 0.409 405 V N 0.490 120.517 119.914 0.187 0.000 2.343 405 V HA -0.352 3.768 4.120 0.001 0.000 0.247 405 V C 2.457 178.670 176.094 0.198 0.000 1.051 405 V CA 2.252 64.711 62.300 0.266 0.000 1.036 405 V CB -0.999 31.003 31.823 0.298 0.000 0.654 405 V HN 0.546 nan 8.190 nan 0.000 0.451 406 H N -0.241 118.856 119.070 0.045 0.000 2.290 406 H HA -0.159 4.397 4.556 0.001 0.000 0.298 406 H C 2.296 177.601 175.328 -0.038 0.000 1.087 406 H CA 2.110 58.139 56.048 -0.033 0.000 1.291 406 H CB 0.146 29.905 29.762 -0.005 0.000 1.369 406 H HN 0.265 nan 8.280 nan 0.000 0.492 407 V N 1.350 121.180 119.914 -0.138 0.000 2.392 407 V HA -0.260 3.860 4.120 0.001 0.000 0.249 407 V C 2.817 178.890 176.094 -0.035 0.000 1.059 407 V CA 1.555 63.755 62.300 -0.166 0.000 1.051 407 V CB -0.691 31.099 31.823 -0.055 0.000 0.658 407 V HN 0.357 nan 8.190 nan 0.000 0.455 408 L N 0.345 121.602 121.223 0.055 0.000 2.046 408 L HA -0.172 4.168 4.340 0.001 0.000 0.208 408 L C 2.561 179.498 176.870 0.112 0.000 1.077 408 L CA 2.138 57.072 54.840 0.156 0.000 0.747 408 L CB -0.670 41.573 42.059 0.306 0.000 0.896 408 L HN 0.205 nan 8.230 nan 0.000 0.432 409 R N -0.872 119.540 120.500 -0.146 0.000 2.082 409 R HA -0.178 4.163 4.340 0.001 0.000 0.234 409 R C 2.160 178.356 176.300 -0.173 0.000 1.136 409 R CA 1.956 57.788 56.100 -0.447 0.000 0.935 409 R CB -0.356 29.474 30.300 -0.782 0.000 0.842 409 R HN 0.338 nan 8.270 nan 0.000 0.430 410 L N 0.683 121.810 121.223 -0.160 0.000 2.046 410 L HA -0.206 4.135 4.340 0.001 0.000 0.208 410 L C 2.567 179.406 176.870 -0.051 0.000 1.077 410 L CA 1.785 56.557 54.840 -0.114 0.000 0.747 410 L CB -1.742 40.215 42.059 -0.171 0.000 0.896 410 L HN 0.413 nan 8.230 nan 0.000 0.432 411 H N 0.044 119.068 119.070 -0.077 0.000 2.319 411 H HA -0.156 4.401 4.556 0.000 0.000 0.299 411 H C 2.254 177.587 175.328 0.009 0.000 1.092 411 H CA 1.847 57.873 56.048 -0.037 0.000 1.302 411 H CB 0.155 29.903 29.762 -0.024 0.000 1.373 411 H HN 0.247 nan 8.280 nan 0.000 0.497 412 L N 0.448 121.744 121.223 0.121 0.000 2.131 412 L HA -0.187 4.153 4.340 0.001 0.000 0.210 412 L C 2.967 179.869 176.870 0.054 0.000 1.092 412 L CA 0.917 55.840 54.840 0.139 0.000 0.759 412 L CB -0.474 41.693 42.059 0.181 0.000 0.903 412 L HN 0.350 nan 8.230 nan 0.000 0.435 413 Q N -0.058 119.737 119.800 -0.007 0.000 2.061 413 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 413 Q C 2.484 178.447 176.000 -0.061 0.000 0.984 413 Q CA 2.402 58.186 55.803 -0.033 0.000 0.846 413 Q CB -0.005 28.701 28.738 -0.053 0.000 0.902 413 Q HN 0.643 nan 8.270 nan 0.000 0.421 414 S N -0.354 115.280 115.700 -0.110 0.000 2.404 414 S HA -0.064 4.406 4.470 0.001 0.000 0.223 414 S C 1.574 176.062 174.600 -0.188 0.000 1.040 414 S CA 0.933 59.050 58.200 -0.137 0.000 0.957 414 S CB -0.296 62.815 63.200 -0.149 0.000 0.826 414 S HN 0.253 nan 8.310 nan 0.000 0.491 415 N N 1.569 120.103 118.700 -0.276 0.000 2.223 415 N HA -0.096 4.645 4.740 0.001 0.000 0.185 415 N C 0.144 175.393 175.510 -0.435 0.000 1.016 415 N CA 1.129 53.955 53.050 -0.372 0.000 0.863 415 N CB -0.203 38.008 38.487 -0.460 0.000 0.983 415 N HN 0.584 nan 8.380 nan 0.000 0.429 416 H N -1.187 117.811 119.070 -0.119 0.000 2.379 416 H HA 0.208 4.764 4.556 0.000 0.000 0.229 416 H C -1.805 173.480 175.328 -0.071 0.000 1.423 416 H CA -1.208 54.791 56.048 -0.081 0.000 1.375 416 H CB 1.359 31.083 29.762 -0.063 0.000 1.592 416 H HN 0.334 nan 8.280 nan 0.000 0.507 417 P HA -0.120 nan 4.420 nan 0.000 0.222 417 P C 0.715 178.001 177.300 -0.024 0.000 1.147 417 P CA 0.905 63.988 63.100 -0.029 0.000 0.790 417 P CB 0.633 32.302 31.700 -0.053 0.000 0.780 418 D N -0.249 120.147 120.400 -0.007 0.000 2.194 418 D HA -0.069 4.571 4.640 0.001 0.000 0.204 418 D C 0.648 176.943 176.300 -0.009 0.000 0.964 418 D CA 0.957 54.950 54.000 -0.012 0.000 0.846 418 D CB -0.269 40.528 40.800 -0.005 0.000 0.962 418 D HN 0.155 nan 8.370 nan 0.000 0.490 419 D N 0.647 121.057 120.400 0.017 0.000 2.564 419 D HA 0.135 4.775 4.640 0.001 0.000 0.226 419 D C 1.441 177.737 176.300 -0.008 0.000 1.149 419 D CA -0.255 53.749 54.000 0.005 0.000 0.994 419 D CB 0.039 40.836 40.800 -0.006 0.000 1.029 419 D HN 0.073 nan 8.370 nan 0.000 0.517 420 I N 0.834 121.360 120.570 -0.074 0.000 2.335 420 I HA -0.260 3.910 4.170 0.001 0.000 0.251 420 I C 1.356 177.382 176.117 -0.151 0.000 1.129 420 I CA 0.929 62.127 61.300 -0.170 0.000 1.402 420 I CB -0.108 37.701 38.000 -0.318 0.000 1.069 420 I HN 0.230 nan 8.210 nan 0.000 0.424 421 F N -0.076 119.889 119.950 0.025 0.000 2.645 421 F HA 0.185 4.713 4.527 0.000 0.000 0.300 421 F C 1.715 177.533 175.800 0.029 0.000 1.115 421 F CA -0.187 57.837 58.000 0.039 0.000 1.355 421 F CB -0.399 38.614 39.000 0.022 0.000 1.026 421 F HN -0.029 nan 8.300 nan 0.000 0.536 422 L N -0.895 120.425 121.223 0.162 0.000 2.043 422 L HA -0.300 4.040 4.340 0.001 0.000 0.212 422 L C 2.489 179.411 176.870 0.086 0.000 1.075 422 L CA 1.768 56.635 54.840 0.044 0.000 0.752 422 L CB -0.424 41.596 42.059 -0.066 0.000 0.891 422 L HN 0.207 nan 8.230 nan 0.000 0.432 423 F N 1.543 121.524 119.950 0.052 0.000 2.069 423 F HA -0.140 4.388 4.527 0.000 0.000 0.298 423 F C -0.615 175.238 175.800 0.088 0.000 1.113 423 F CA 1.636 59.681 58.000 0.075 0.000 1.214 423 F CB -1.652 37.410 39.000 0.103 0.000 0.978 423 F HN 0.085 nan 8.300 nan 0.000 0.474 424 P HA -0.156 nan 4.420 nan 0.000 0.218 424 P C 1.239 178.467 177.300 -0.120 0.000 1.149 424 P CA 2.012 65.053 63.100 -0.099 0.000 0.817 424 P CB -0.108 31.598 31.700 0.011 0.000 0.785 425 K N -0.636 119.725 120.400 -0.065 0.000 2.097 425 K HA -0.081 4.239 4.320 0.001 0.000 0.206 425 K C 1.979 178.526 176.600 -0.089 0.000 1.049 425 K CA 1.103 57.345 56.287 -0.075 0.000 0.933 425 K CB -0.595 31.860 32.500 -0.074 0.000 0.717 425 K HN 0.185 nan 8.250 nan 0.000 0.442 426 L N 0.713 121.859 121.223 -0.130 0.000 2.109 426 L HA -0.136 4.205 4.340 0.001 0.000 0.207 426 L C 2.267 179.170 176.870 0.056 0.000 1.086 426 L CA 0.751 55.541 54.840 -0.083 0.000 0.760 426 L CB -0.314 41.666 42.059 -0.131 0.000 0.910 426 L HN 0.197 nan 8.230 nan 0.000 0.437 427 L N -0.402 120.729 121.223 -0.153 0.000 2.042 427 L HA -0.288 4.052 4.340 0.001 0.000 0.210 427 L C 2.646 179.523 176.870 0.011 0.000 1.076 427 L CA 1.493 56.260 54.840 -0.122 0.000 0.749 427 L CB -0.385 41.507 42.059 -0.278 0.000 0.893 427 L HN 0.375 nan 8.230 nan 0.000 0.432 428 Q N -0.267 119.532 119.800 -0.001 0.000 2.224 428 Q HA -0.174 4.166 4.340 0.001 0.000 0.203 428 Q C 2.086 178.158 176.000 0.121 0.000 0.970 428 Q CA 1.069 56.895 55.803 0.037 0.000 0.865 428 Q CB 0.263 29.002 28.738 0.001 0.000 0.922 428 Q HN 0.212 nan 8.270 nan 0.000 0.445 429 K N -0.087 120.421 120.400 0.181 0.000 2.217 429 K HA -0.062 4.258 4.320 0.001 0.000 0.202 429 K C 1.862 178.739 176.600 0.461 0.000 1.051 429 K CA 0.976 57.475 56.287 0.354 0.000 0.952 429 K CB -0.101 32.618 32.500 0.365 0.000 0.736 429 K HN 0.384 nan 8.250 nan 0.000 0.453 430 M N 0.116 119.947 119.600 0.385 0.000 2.099 430 M HA -0.130 4.351 4.480 0.001 0.000 0.262 430 M C 2.309 178.692 176.300 0.139 0.000 1.067 430 M CA 1.656 57.106 55.300 0.251 0.000 1.124 430 M CB -0.338 32.336 32.600 0.124 0.000 1.353 430 M HN 0.111 nan 8.290 nan 0.000 0.410 431 A N 0.394 123.282 122.820 0.115 0.000 1.902 431 A HA -0.198 4.122 4.320 0.001 0.000 0.217 431 A C 1.665 179.292 177.584 0.071 0.000 1.181 431 A CA 2.039 54.119 52.037 0.072 0.000 0.623 431 A CB -0.790 18.242 19.000 0.053 0.000 0.818 431 A HN 0.426 nan 8.150 nan 0.000 0.443 432 D N -0.161 120.315 120.400 0.125 0.000 2.218 432 D HA -0.083 4.557 4.640 0.001 0.000 0.204 432 D C 1.831 178.148 176.300 0.028 0.000 0.976 432 D CA 0.758 54.835 54.000 0.128 0.000 0.853 432 D CB -0.265 40.701 40.800 0.277 0.000 0.939 432 D HN 0.457 nan 8.370 nan 0.000 0.481 433 L N 0.102 121.331 121.223 0.010 0.000 2.109 433 L HA -0.086 4.254 4.340 0.001 0.000 0.207 433 L C 2.537 179.362 176.870 -0.075 0.000 1.086 433 L CA 0.636 55.382 54.840 -0.157 0.000 0.760 433 L CB -0.052 41.952 42.059 -0.092 0.000 0.910 433 L HN -0.089 nan 8.230 nan 0.000 0.437 434 R N -0.095 120.396 120.500 -0.015 0.000 2.073 434 R HA -0.237 4.103 4.340 0.001 0.000 0.234 434 R C 2.303 178.525 176.300 -0.131 0.000 1.134 434 R CA 1.541 57.631 56.100 -0.017 0.000 0.952 434 R CB -0.172 30.141 30.300 0.022 0.000 0.850 434 R HN 0.158 nan 8.270 nan 0.000 0.433 435 Q N -0.136 119.601 119.800 -0.104 0.000 2.224 435 Q HA -0.076 4.265 4.340 0.001 0.000 0.203 435 Q C 1.719 177.631 176.000 -0.146 0.000 0.970 435 Q CA 1.210 56.939 55.803 -0.125 0.000 0.865 435 Q CB -0.210 28.487 28.738 -0.067 0.000 0.922 435 Q HN 0.384 nan 8.270 nan 0.000 0.445 436 L N -0.980 120.141 121.223 -0.170 0.000 2.109 436 L HA -0.045 4.295 4.340 0.001 0.000 0.207 436 L C 1.960 178.700 176.870 -0.217 0.000 1.086 436 L CA 1.240 55.926 54.840 -0.257 0.000 0.760 436 L CB -0.461 41.334 42.059 -0.440 0.000 0.910 436 L HN 0.114 nan 8.230 nan 0.000 0.437 437 V N -0.944 118.910 119.914 -0.100 0.000 2.307 437 V HA -0.258 3.863 4.120 0.001 0.000 0.245 437 V C 2.423 178.489 176.094 -0.046 0.000 1.045 437 V CA 2.053 64.399 62.300 0.077 0.000 1.024 437 V CB -0.986 30.950 31.823 0.188 0.000 0.651 437 V HN 0.504 nan 8.190 nan 0.000 0.449 438 T N 0.005 114.379 114.554 -0.299 0.000 2.580 438 T HA -0.284 4.067 4.350 0.001 0.000 0.265 438 T C 1.764 176.378 174.700 -0.143 0.000 1.063 438 T CA 2.121 63.991 62.100 -0.384 0.000 1.170 438 T CB -0.369 68.234 68.868 -0.440 0.000 0.863 438 T HN 0.595 nan 8.240 nan 0.000 0.418 439 E N 0.001 120.127 120.200 -0.123 0.000 2.048 439 E HA -0.268 4.082 4.350 0.001 0.000 0.202 439 E C 2.147 178.712 176.600 -0.059 0.000 1.021 439 E CA 1.746 58.094 56.400 -0.086 0.000 0.825 439 E CB -0.341 29.305 29.700 -0.090 0.000 0.756 439 E HN 0.586 nan 8.360 nan 0.000 0.454 440 H N 0.436 119.431 119.070 -0.126 0.000 2.321 440 H HA -0.187 4.369 4.556 0.000 0.000 0.295 440 H C 1.867 177.160 175.328 -0.058 0.000 1.102 440 H CA 2.234 58.232 56.048 -0.082 0.000 1.266 440 H CB -0.285 29.466 29.762 -0.018 0.000 1.363 440 H HN 0.197 nan 8.280 nan 0.000 0.492 441 A N 0.129 122.935 122.820 -0.023 0.000 1.902 441 A HA -0.232 4.089 4.320 0.001 0.000 0.217 441 A C 2.403 179.885 177.584 -0.170 0.000 1.181 441 A CA 1.780 53.775 52.037 -0.070 0.000 0.623 441 A CB -0.776 18.338 19.000 0.190 0.000 0.818 441 A HN 0.674 nan 8.150 nan 0.000 0.443 442 Q N -1.058 118.676 119.800 -0.111 0.000 2.020 442 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 442 Q C 2.045 177.948 176.000 -0.161 0.000 0.982 442 Q CA 1.689 57.428 55.803 -0.107 0.000 0.838 442 Q CB -0.259 28.430 28.738 -0.081 0.000 0.899 442 Q HN 0.583 nan 8.270 nan 0.000 0.423 443 L N 0.099 121.210 121.223 -0.187 0.000 2.187 443 L HA -0.127 4.213 4.340 0.001 0.000 0.213 443 L C 2.042 178.744 176.870 -0.280 0.000 1.100 443 L CA 1.256 55.967 54.840 -0.215 0.000 0.765 443 L CB -0.218 41.723 42.059 -0.197 0.000 0.904 443 L HN 0.198 nan 8.230 nan 0.000 0.437 444 V N -1.650 118.046 119.914 -0.364 0.000 3.406 444 V HA -0.076 4.044 4.120 0.001 0.000 0.263 444 V C 2.111 178.034 176.094 -0.286 0.000 1.172 444 V CA 0.880 62.959 62.300 -0.369 0.000 1.140 444 V CB -0.109 31.355 31.823 -0.598 0.000 0.784 444 V HN 0.540 nan 8.190 nan 0.000 0.467 445 Q N 0.060 119.714 119.800 -0.243 0.000 2.123 445 Q HA 0.084 4.425 4.340 0.001 0.000 0.196 445 Q C 2.181 178.091 176.000 -0.150 0.000 0.958 445 Q CA 1.733 57.434 55.803 -0.170 0.000 0.841 445 Q CB -0.074 28.590 28.738 -0.122 0.000 0.915 445 Q HN 0.666 nan 8.270 nan 0.000 0.455 446 I N 0.818 121.292 120.570 -0.161 0.000 2.502 446 I HA -0.271 3.899 4.170 0.001 0.000 0.258 446 I C 2.109 178.113 176.117 -0.189 0.000 1.172 446 I CA 0.908 62.114 61.300 -0.156 0.000 1.430 446 I CB -0.111 37.790 38.000 -0.165 0.000 1.086 446 I HN 0.173 nan 8.210 nan 0.000 0.440 447 I N -0.434 120.003 120.570 -0.222 0.000 3.790 447 I HA -0.050 4.121 4.170 0.001 0.000 0.305 447 I C 2.068 178.073 176.117 -0.186 0.000 1.253 447 I CA 0.899 62.045 61.300 -0.256 0.000 1.355 447 I CB -0.281 37.494 38.000 -0.376 0.000 1.137 447 I HN -0.085 nan 8.210 nan 0.000 0.435 448 K N 1.444 121.753 120.400 -0.151 0.000 2.362 448 K HA -0.035 4.285 4.320 0.001 0.000 0.200 448 K C -0.154 176.392 176.600 -0.090 0.000 1.046 448 K CA 0.993 57.213 56.287 -0.112 0.000 0.952 448 K CB 0.121 32.570 32.500 -0.084 0.000 0.753 448 K HN 0.256 nan 8.250 nan 0.000 0.466 449 K N -0.302 120.043 120.400 -0.092 0.000 2.832 449 K HA 0.131 4.451 4.320 0.001 0.000 0.243 449 K C -1.191 175.366 176.600 -0.071 0.000 1.117 449 K CA -0.199 56.047 56.287 -0.068 0.000 1.068 449 K CB 1.785 34.254 32.500 -0.053 0.000 1.286 449 K HN -0.102 nan 8.250 nan 0.000 0.553 450 T N -0.026 114.487 114.554 -0.067 0.000 5.334 450 T HA -0.053 4.298 4.350 0.001 0.000 0.313 450 T C -1.036 173.638 174.700 -0.042 0.000 1.191 450 T CA -0.297 61.767 62.100 -0.059 0.000 0.494 450 T CB -0.076 68.743 68.868 -0.083 0.000 0.540 450 T HN 0.401 nan 8.240 nan 0.000 0.301 451 E N 0.707 120.881 120.200 -0.044 0.000 2.675 451 E HA 0.329 4.679 4.350 0.001 0.000 0.388 451 E C 0.169 176.737 176.600 -0.053 0.000 1.064 451 E CA -0.192 56.201 56.400 -0.011 0.000 0.749 451 E CB -0.225 29.509 29.700 0.057 0.000 1.534 451 E HN 0.039 nan 8.360 nan 0.000 0.388 452 S N 1.187 116.861 115.700 -0.044 0.000 2.660 452 S HA -0.017 4.453 4.470 0.001 0.000 0.223 452 S C 0.889 175.457 174.600 -0.052 0.000 0.963 452 S CA 0.269 58.439 58.200 -0.050 0.000 0.932 452 S CB 0.150 63.330 63.200 -0.033 0.000 0.775 452 S HN 0.337 nan 8.310 nan 0.000 0.531 453 D N 1.705 122.069 120.400 -0.061 0.000 2.249 453 D HA 0.175 4.815 4.640 0.001 0.000 0.205 453 D C 1.957 178.212 176.300 -0.074 0.000 0.962 453 D CA 0.674 54.639 54.000 -0.057 0.000 0.860 453 D CB -0.156 40.611 40.800 -0.055 0.000 0.955 453 D HN 0.387 nan 8.370 nan 0.000 0.505 454 A N 1.305 124.030 122.820 -0.159 0.000 1.824 454 A HA 0.407 4.728 4.320 0.001 0.000 0.215 454 A C 0.870 178.405 177.584 -0.082 0.000 1.244 454 A CA 1.358 53.245 52.037 -0.251 0.000 0.604 454 A CB -0.834 17.639 19.000 -0.877 0.000 0.900 454 A HN 0.453 nan 8.150 nan 0.000 0.455 455 A N -2.169 120.580 122.820 -0.117 0.000 2.433 455 A HA -0.047 4.274 4.320 0.001 0.000 0.685 455 A C -0.040 177.707 177.584 0.271 0.000 0.139 455 A CA 0.458 52.530 52.037 0.059 0.000 0.035 455 A CB -1.912 17.119 19.000 0.052 0.000 3.969 455 A HN 0.848 nan 8.150 nan 0.000 0.547 456 L N 3.254 124.661 121.223 0.308 0.000 2.476 456 L HA 0.316 4.656 4.340 0.001 0.000 0.255 456 L C 1.466 178.516 176.870 0.299 0.000 1.218 456 L CA -0.436 54.633 54.840 0.382 0.000 0.819 456 L CB 0.343 42.603 42.059 0.335 0.000 1.119 456 L HN 0.924 nan 8.230 nan 0.000 0.485 457 H N 2.838 122.018 119.070 0.183 0.000 2.582 457 H HA 0.114 4.670 4.556 0.000 0.000 0.345 457 H C -1.927 173.467 175.328 0.111 0.000 1.104 457 H CA -2.109 54.014 56.048 0.124 0.000 1.390 457 H CB 1.581 31.392 29.762 0.081 0.000 1.461 457 H HN 0.298 nan 8.280 nan 0.000 0.551 458 P HA -0.254 nan 4.420 nan 0.000 0.216 458 P C 1.811 179.290 177.300 0.298 0.000 1.157 458 P CA 1.006 64.218 63.100 0.187 0.000 0.880 458 P CB 0.281 32.007 31.700 0.044 0.000 0.791 459 L N -0.591 120.928 121.223 0.492 0.000 2.043 459 L HA -0.153 4.188 4.340 0.001 0.000 0.212 459 L C 2.564 179.489 176.870 0.091 0.000 1.075 459 L CA 1.748 56.686 54.840 0.164 0.000 0.752 459 L CB -1.466 40.561 42.059 -0.054 0.000 0.891 459 L HN -0.141 nan 8.230 nan 0.000 0.432 460 L N -1.148 120.160 121.223 0.143 0.000 2.156 460 L HA -0.170 4.171 4.340 0.001 0.000 0.208 460 L C 2.599 179.628 176.870 0.265 0.000 1.095 460 L CA 1.309 56.251 54.840 0.169 0.000 0.770 460 L CB -0.507 41.713 42.059 0.269 0.000 0.914 460 L HN 0.486 nan 8.230 nan 0.000 0.439 461 Q N 0.686 120.642 119.800 0.260 0.000 2.079 461 Q HA -0.228 4.112 4.340 0.001 0.000 0.200 461 Q C 2.042 178.137 176.000 0.158 0.000 0.974 461 Q CA 1.956 57.900 55.803 0.234 0.000 0.840 461 Q CB 0.105 28.946 28.738 0.172 0.000 0.898 461 Q HN 0.642 nan 8.270 nan 0.000 0.430 462 E N 0.190 120.451 120.200 0.102 0.000 2.051 462 E HA -0.211 4.139 4.350 0.001 0.000 0.192 462 E C 2.052 178.652 176.600 0.001 0.000 0.991 462 E CA 1.345 57.773 56.400 0.046 0.000 0.799 462 E CB -0.547 29.170 29.700 0.029 0.000 0.748 462 E HN 0.415 nan 8.360 nan 0.000 0.449 463 I N 0.322 120.874 120.570 -0.030 0.000 2.151 463 I HA -0.295 3.875 4.170 0.001 0.000 0.243 463 I C 2.090 178.102 176.117 -0.175 0.000 1.080 463 I CA 1.443 62.660 61.300 -0.139 0.000 1.339 463 I CB -0.282 37.626 38.000 -0.155 0.000 1.039 463 I HN 0.081 nan 8.210 nan 0.000 0.409 464 Y N 0.334 120.635 120.300 0.002 0.000 2.457 464 Y HA -0.018 4.532 4.550 0.000 0.000 0.292 464 Y C 1.454 177.339 175.900 -0.025 0.000 1.125 464 Y CA 0.111 58.197 58.100 -0.023 0.000 1.254 464 Y CB -0.374 38.080 38.460 -0.010 0.000 1.012 464 Y HN 0.056 nan 8.280 nan 0.000 0.555 465 R N 2.084 122.654 120.500 0.117 0.000 2.473 465 R HA -0.068 4.272 4.340 0.001 0.000 0.315 465 R C -0.306 176.006 176.300 0.020 0.000 0.972 465 R CA 0.574 56.713 56.100 0.064 0.000 1.047 465 R CB -0.538 29.790 30.300 0.046 0.000 0.932 465 R HN 0.273 nan 8.270 nan 0.000 0.411 466 D N 2.763 123.185 120.400 0.037 0.000 2.811 466 D HA -0.305 4.335 4.640 0.001 0.000 0.231 466 D C 0.628 176.935 176.300 0.013 0.000 1.157 466 D CA 1.437 55.456 54.000 0.031 0.000 0.716 466 D CB -1.107 39.706 40.800 0.022 0.000 1.077 466 D HN 0.704 nan 8.370 nan 0.000 0.428 467 M N -0.952 118.647 119.600 -0.002 0.000 3.200 467 M HA -0.108 4.372 4.480 0.001 0.000 0.287 467 M C 0.798 177.124 176.300 0.043 0.000 1.151 467 M CA 1.328 56.560 55.300 -0.113 0.000 1.060 467 M CB 0.113 32.678 32.600 -0.058 0.000 1.092 467 M HN 0.010 nan 8.290 nan 0.000 0.587 468 Y N 0.000 120.422 120.300 0.204 0.000 2.660 468 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 468 Y CA 0.000 58.219 58.100 0.199 0.000 1.940 468 Y CB 0.000 38.554 38.460 0.158 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758