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 3ac3_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA TE 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.447 176.600 -0.255 0.000 0.988 231 K CA 0.000 56.195 56.287 -0.153 0.000 0.838 231 K CB 0.000 32.443 32.500 -0.096 0.000 1.064 232 P HA 0.006 nan 4.420 nan 0.000 0.272 232 P C 0.931 177.796 177.300 -0.724 0.000 1.223 232 P CA -0.437 62.144 63.100 -0.865 0.000 0.784 232 P CB 0.317 30.820 31.700 -1.995 0.000 0.923 233 W N 2.059 123.128 121.300 -0.384 0.000 2.341 233 W HA -0.175 4.757 4.660 0.454 0.000 0.283 233 W C 1.006 177.520 176.519 -0.007 0.000 1.215 233 W CA 0.809 58.099 57.345 -0.092 0.000 1.211 233 W CB -1.508 27.990 29.460 0.063 0.000 1.131 233 W HN 0.516 nan 8.180 nan 0.000 0.552 234 W N 1.385 122.258 121.300 -0.712 0.000 3.077 234 W HA 0.307 5.236 4.660 0.449 0.000 0.245 234 W C 1.232 177.610 176.519 -0.236 0.000 1.316 234 W CA 0.927 57.873 57.345 -0.665 0.000 1.537 234 W CB -0.913 27.928 29.460 -1.032 0.000 1.131 234 W HN -0.053 nan 8.180 nan 0.000 0.695 235 E N -0.300 119.670 120.200 -0.384 0.000 2.536 235 E HA -0.038 4.582 4.350 0.449 0.000 0.220 235 E C -0.401 176.129 176.600 -0.118 0.000 0.876 235 E CA -0.189 56.077 56.400 -0.223 0.000 1.190 235 E CB 0.134 29.636 29.700 -0.330 0.000 1.191 235 E HN -0.037 nan 8.360 nan 0.000 0.557 236 D N 2.478 122.835 120.400 -0.072 0.000 2.346 236 D HA -0.060 4.849 4.640 0.449 0.000 0.260 236 D C 1.354 177.687 176.300 0.055 0.000 1.252 236 D CA 0.200 54.227 54.000 0.046 0.000 0.895 236 D CB 0.752 41.633 40.800 0.135 0.000 1.097 236 D HN 0.070 nan 8.370 nan 0.000 0.489 237 E N 3.614 123.772 120.200 -0.071 0.000 2.331 237 E HA -0.212 4.407 4.350 0.449 0.000 0.199 237 E C 0.932 177.382 176.600 -0.251 0.000 1.008 237 E CA 0.788 57.047 56.400 -0.236 0.000 0.843 237 E CB -0.215 29.203 29.700 -0.470 0.000 0.761 237 E HN 0.690 nan 8.360 nan 0.000 0.507 238 W N 1.656 122.955 121.300 -0.002 0.000 3.256 238 W HA 0.196 5.128 4.660 0.454 0.000 0.269 238 W C 0.435 176.986 176.519 0.053 0.000 1.310 238 W CA -0.386 56.958 57.345 -0.001 0.000 1.673 238 W CB 0.123 29.578 29.460 -0.008 0.000 1.115 238 W HN 0.072 nan 8.180 nan 0.000 0.686 239 E N 1.585 121.938 120.200 0.255 0.000 2.289 239 E HA 0.244 4.863 4.350 0.449 0.000 0.278 239 E C -0.348 176.385 176.600 0.221 0.000 1.032 239 E CA 0.006 56.556 56.400 0.250 0.000 0.854 239 E CB 1.040 30.925 29.700 0.309 0.000 1.046 239 E HN -0.108 nan 8.360 nan 0.000 0.409 240 V N 1.985 122.035 119.914 0.226 0.000 2.914 240 V HA 0.739 5.128 4.120 0.449 0.000 0.314 240 V C -2.515 173.696 176.094 0.195 0.000 1.084 240 V CA -2.710 59.738 62.300 0.247 0.000 0.963 240 V CB 1.537 33.571 31.823 0.352 0.000 1.025 240 V HN 0.599 nan 8.190 nan 0.000 0.432 241 P HA 0.325 nan 4.420 nan 0.000 0.271 241 P C 0.526 177.889 177.300 0.105 0.000 1.216 241 P CA -0.232 62.930 63.100 0.104 0.000 0.771 241 P CB 0.640 32.397 31.700 0.094 0.000 0.864 242 R N 2.202 122.733 120.500 0.052 0.000 2.159 242 R HA -0.205 4.405 4.340 0.449 0.000 0.237 242 R C 0.928 177.271 176.300 0.073 0.000 1.131 242 R CA 1.546 57.691 56.100 0.074 0.000 0.982 242 R CB -0.036 30.256 30.300 -0.014 0.000 0.868 242 R HN 0.420 nan 8.270 nan 0.000 0.453 243 E N -0.661 119.560 120.200 0.036 0.000 2.333 243 E HA -0.112 4.507 4.350 0.449 0.000 0.198 243 E C 1.682 178.275 176.600 -0.012 0.000 1.007 243 E CA 1.639 58.044 56.400 0.009 0.000 0.845 243 E CB -0.097 29.602 29.700 -0.001 0.000 0.766 243 E HN 0.517 nan 8.360 nan 0.000 0.507 244 T N -1.990 112.566 114.554 0.003 0.000 3.085 244 T HA 0.053 4.672 4.350 0.449 0.000 0.263 244 T C 0.690 175.344 174.700 -0.077 0.000 1.127 244 T CA 0.242 62.273 62.100 -0.116 0.000 1.103 244 T CB -0.037 68.761 68.868 -0.117 0.000 0.921 244 T HN -0.044 nan 8.240 nan 0.000 0.510 245 L N 1.076 122.322 121.223 0.039 0.000 2.307 245 L HA 0.592 5.202 4.340 0.449 0.000 0.284 245 L C -0.265 176.606 176.870 0.003 0.000 1.023 245 L CA -1.043 53.830 54.840 0.055 0.000 0.810 245 L CB 1.926 44.048 42.059 0.105 0.000 1.231 245 L HN 0.006 nan 8.230 nan 0.000 0.423 246 K N 3.590 123.988 120.400 -0.002 0.000 2.559 246 K HA 0.436 5.026 4.320 0.449 0.000 0.249 246 K C -1.362 175.220 176.600 -0.030 0.000 0.958 246 K CA -0.685 55.591 56.287 -0.018 0.000 0.901 246 K CB 0.963 33.467 32.500 0.008 0.000 1.124 246 K HN 0.318 nan 8.250 nan 0.000 0.437 247 L N 4.904 126.041 121.223 -0.144 0.000 2.418 247 L HA 0.077 4.686 4.340 0.449 0.000 0.274 247 L C 0.793 177.683 176.870 0.034 0.000 1.135 247 L CA 0.345 55.084 54.840 -0.170 0.000 0.870 247 L CB 1.130 42.773 42.059 -0.693 0.000 1.154 247 L HN 0.603 nan 8.230 nan 0.000 0.462 248 V N 1.559 121.583 119.914 0.183 0.000 2.806 248 V HA 0.180 4.569 4.120 0.449 0.000 0.239 248 V C 0.578 176.838 176.094 0.277 0.000 1.113 248 V CA 0.343 62.767 62.300 0.206 0.000 1.137 248 V CB 0.234 32.165 31.823 0.180 0.000 0.865 248 V HN 0.813 nan 8.190 nan 0.000 0.482 249 E N 0.649 121.017 120.200 0.280 0.000 2.263 249 E HA 0.346 4.965 4.350 0.449 0.000 0.268 249 E C -0.628 175.942 176.600 -0.050 0.000 0.884 249 E CA -0.687 55.790 56.400 0.128 0.000 0.766 249 E CB 1.781 31.512 29.700 0.051 0.000 1.196 249 E HN 0.206 nan 8.360 nan 0.000 0.416 250 R N 5.259 125.455 120.500 -0.506 0.000 2.316 250 R HA 0.178 4.787 4.340 0.449 0.000 0.314 250 R C 0.644 176.652 176.300 -0.487 0.000 1.069 250 R CA 0.049 55.512 56.100 -1.063 0.000 0.959 250 R CB 0.439 29.845 30.300 -1.491 0.000 0.987 250 R HN 0.659 nan 8.270 nan 0.000 0.446 251 L N 2.969 123.977 121.223 -0.358 0.000 2.354 251 L HA 0.317 4.926 4.340 0.449 0.000 0.212 251 L C 1.082 177.856 176.870 -0.159 0.000 1.091 251 L CA 0.337 55.076 54.840 -0.169 0.000 0.828 251 L CB 0.354 42.375 42.059 -0.063 0.000 0.973 251 L HN 0.757 nan 8.230 nan 0.000 0.461 252 G N -0.375 108.300 108.800 -0.208 0.000 2.720 252 G HA2 0.676 4.905 3.960 0.449 0.000 0.295 252 G HA3 0.676 4.905 3.960 0.449 0.000 0.295 252 G C -1.959 172.858 174.900 -0.138 0.000 1.437 252 G CA -0.011 45.010 45.100 -0.131 0.000 0.886 252 G HN 0.007 nan 8.290 nan 0.000 0.509 253 A N 0.008 122.778 122.820 -0.084 0.000 2.429 253 A HA 0.959 5.548 4.320 0.449 0.000 0.289 253 A C 0.149 177.718 177.584 -0.026 0.000 1.043 253 A CA 0.194 52.201 52.037 -0.049 0.000 0.722 253 A CB 1.568 20.527 19.000 -0.068 0.000 1.243 253 A HN 1.953 nan 8.150 nan 0.000 0.415 254 G N -0.322 108.476 108.800 -0.004 0.000 3.135 254 G HA2 0.449 4.679 3.960 0.449 0.000 0.278 254 G HA3 0.449 4.679 3.960 0.449 0.000 0.278 254 G C 0.444 175.284 174.900 -0.100 0.000 1.302 254 G CA 0.243 45.323 45.100 -0.033 0.000 0.880 254 G HN 0.713 nan 8.290 nan 0.000 0.574 255 Q N -1.363 118.281 119.800 -0.260 0.000 2.119 255 Q HA -0.004 4.606 4.340 0.449 0.000 0.201 255 Q C 1.352 177.052 176.000 -0.501 0.000 0.972 255 Q CA 1.645 57.145 55.803 -0.506 0.000 0.847 255 Q CB -0.142 28.053 28.738 -0.906 0.000 0.903 255 Q HN 0.459 nan 8.270 nan 0.000 0.433 256 F N -0.971 119.009 119.950 0.050 0.000 2.695 256 F HA 0.424 5.198 4.527 0.412 0.000 0.303 256 F C 0.960 176.801 175.800 0.070 0.000 1.091 256 F CA 0.407 58.446 58.000 0.065 0.000 1.300 256 F CB 1.057 40.118 39.000 0.101 0.000 1.071 256 F HN 0.155 nan 8.300 nan 0.000 0.578 257 G N -0.131 108.774 108.800 0.174 0.000 2.320 257 G HA2 0.147 4.377 3.960 0.449 0.000 0.274 257 G HA3 0.147 4.377 3.960 0.449 0.000 0.274 257 G C -1.424 173.574 174.900 0.164 0.000 1.324 257 G CA -1.051 44.146 45.100 0.162 0.000 0.957 257 G HN 0.046 nan 8.290 nan 0.000 0.481 258 E N -1.700 118.632 120.200 0.220 0.000 2.339 258 E HA 0.681 5.300 4.350 0.449 0.000 0.262 258 E C -1.097 175.634 176.600 0.217 0.000 0.934 258 E CA -0.965 55.548 56.400 0.189 0.000 0.802 258 E CB 2.930 32.815 29.700 0.309 0.000 1.275 258 E HN 0.402 nan 8.360 nan 0.000 0.427 259 V N 1.555 121.494 119.914 0.042 0.000 2.483 259 V HA 0.367 4.756 4.120 0.449 0.000 0.297 259 V C -1.428 174.636 176.094 -0.051 0.000 1.027 259 V CA -0.806 61.545 62.300 0.085 0.000 0.855 259 V CB 0.640 32.489 31.823 0.043 0.000 0.995 259 V HN 0.582 nan 8.190 nan 0.000 0.424 260 W N 4.003 125.295 121.300 -0.012 0.000 2.689 260 W HA 0.670 5.554 4.660 0.374 0.000 0.340 260 W C 0.070 176.576 176.519 -0.023 0.000 1.060 260 W CA -0.866 56.462 57.345 -0.029 0.000 1.218 260 W CB 1.693 31.105 29.460 -0.081 0.000 1.410 260 W HN 0.313 nan 8.180 nan 0.000 0.528 261 M N 2.962 122.678 119.600 0.193 0.000 2.185 261 M HA 0.541 5.290 4.480 0.449 0.000 0.357 261 M C -0.044 176.219 176.300 -0.062 0.000 1.260 261 M CA 0.606 55.916 55.300 0.015 0.000 1.124 261 M CB 0.154 32.710 32.600 -0.074 0.000 1.600 261 M HN 0.692 nan 8.290 nan 0.000 0.467 262 G N 3.782 112.432 108.800 -0.251 0.000 3.022 262 G HA2 0.672 4.901 3.960 0.449 0.000 0.284 262 G HA3 0.672 4.901 3.960 0.449 0.000 0.284 262 G C -2.297 172.308 174.900 -0.491 0.000 1.375 262 G CA -0.383 44.578 45.100 -0.231 0.000 0.902 262 G HN 0.635 nan 8.290 nan 0.000 0.538 263 Y N -1.101 119.145 120.300 -0.089 0.000 2.457 263 Y HA 0.480 5.304 4.550 0.456 0.000 0.343 263 Y C -1.127 174.757 175.900 -0.027 0.000 0.994 263 Y CA -0.718 57.335 58.100 -0.078 0.000 1.031 263 Y CB 2.508 40.911 38.460 -0.095 0.000 1.246 263 Y HN 0.616 nan 8.280 nan 0.000 0.449 264 Y N 3.535 123.853 120.300 0.031 0.000 2.328 264 Y HA 0.298 5.115 4.550 0.445 0.000 0.337 264 Y C 0.448 176.410 175.900 0.104 0.000 1.008 264 Y CA -0.899 57.226 58.100 0.041 0.000 1.129 264 Y CB 0.632 39.084 38.460 -0.012 0.000 1.185 264 Y HN 0.849 nan 8.280 nan 0.000 0.476 265 N N 4.535 122.882 118.700 -0.588 0.000 2.716 265 N HA -0.296 4.713 4.740 0.449 0.000 0.250 265 N C 0.930 176.348 175.510 -0.154 0.000 1.033 265 N CA 0.534 53.348 53.050 -0.394 0.000 0.727 265 N CB -0.964 37.275 38.487 -0.413 0.000 0.950 265 N HN 1.231 nan 8.380 nan 0.000 0.541 266 G N -1.097 107.600 108.800 -0.171 0.000 2.550 266 G HA2 -0.414 3.815 3.960 0.449 0.000 0.233 266 G HA3 -0.414 3.815 3.960 0.449 0.000 0.233 266 G C 0.526 175.147 174.900 -0.466 0.000 1.170 266 G CA 1.002 45.889 45.100 -0.356 0.000 0.693 266 G HN 0.652 nan 8.290 nan 0.000 0.512 267 H N 0.011 119.096 119.070 0.025 0.000 2.615 267 H HA 0.319 5.144 4.556 0.449 0.000 0.275 267 H C 0.818 176.286 175.328 0.233 0.000 0.981 267 H CA 0.891 56.978 56.048 0.066 0.000 1.252 267 H CB 0.585 30.376 29.762 0.049 0.000 1.447 267 H HN 0.329 nan 8.280 nan 0.000 0.498 268 T N 2.203 116.978 114.554 0.368 0.000 2.723 268 T HA 0.089 4.708 4.350 0.449 0.000 0.297 268 T C 0.015 174.795 174.700 0.134 0.000 0.925 268 T CA -0.497 61.769 62.100 0.277 0.000 1.030 268 T CB 0.871 69.929 68.868 0.317 0.000 0.905 268 T HN 0.180 nan 8.240 nan 0.000 0.502 269 K N 3.794 124.194 120.400 -0.000 0.000 2.416 269 K HA 0.337 4.927 4.320 0.449 0.000 0.283 269 K C -0.031 176.366 176.600 -0.339 0.000 1.037 269 K CA -0.368 55.671 56.287 -0.412 0.000 0.995 269 K CB 0.166 32.384 32.500 -0.470 0.000 0.938 269 K HN 0.502 nan 8.250 nan 0.000 0.475 270 V N 0.066 119.730 119.914 -0.415 0.000 3.167 270 V HA 0.870 5.259 4.120 0.449 0.000 0.310 270 V C -1.120 174.923 176.094 -0.085 0.000 1.207 270 V CA -1.086 61.066 62.300 -0.247 0.000 1.059 270 V CB 1.625 33.206 31.823 -0.404 0.000 1.079 270 V HN 0.795 nan 8.190 nan 0.000 0.446 271 A N 0.953 123.815 122.820 0.070 0.000 2.303 271 A HA 0.839 5.429 4.320 0.449 0.000 0.320 271 A C -0.735 176.890 177.584 0.068 0.000 1.192 271 A CA -0.641 51.485 52.037 0.147 0.000 0.821 271 A CB 1.346 20.460 19.000 0.190 0.000 1.188 271 A HN 1.331 nan 8.150 nan 0.000 0.492 272 V N 3.409 123.365 119.914 0.071 0.000 2.357 272 V HA 0.340 4.729 4.120 0.449 0.000 0.284 272 V C 0.185 176.345 176.094 0.111 0.000 1.018 272 V CA -0.559 61.747 62.300 0.010 0.000 0.841 272 V CB 1.403 33.107 31.823 -0.198 0.000 0.991 272 V HN 0.879 nan 8.190 nan 0.000 0.437 273 K N 3.879 124.370 120.400 0.152 0.000 2.240 273 K HA 0.553 5.142 4.320 0.449 0.000 0.271 273 K C 0.043 176.864 176.600 0.368 0.000 1.018 273 K CA -0.207 56.238 56.287 0.264 0.000 0.874 273 K CB 1.079 33.733 32.500 0.258 0.000 1.098 273 K HN 0.809 nan 8.250 nan 0.000 0.458 274 S N 3.846 119.746 115.700 0.334 0.000 2.537 274 S HA 0.465 5.204 4.470 0.449 0.000 0.301 274 S C -0.725 173.949 174.600 0.124 0.000 1.092 274 S CA -1.096 57.294 58.200 0.317 0.000 1.048 274 S CB 1.479 64.872 63.200 0.323 0.000 1.053 274 S HN 0.516 nan 8.310 nan 0.000 0.501 275 L N 2.044 123.143 121.223 -0.207 0.000 2.295 275 L HA 0.544 5.154 4.340 0.449 0.000 0.285 275 L C -0.032 176.752 176.870 -0.143 0.000 1.035 275 L CA -0.556 54.037 54.840 -0.411 0.000 0.806 275 L CB 1.184 42.552 42.059 -1.152 0.000 1.214 275 L HN 0.918 nan 8.230 nan 0.000 0.426 276 K N 4.009 124.392 120.400 -0.030 0.000 2.338 276 K HA 0.213 4.802 4.320 0.449 0.000 0.290 276 K C -0.397 176.193 176.600 -0.017 0.000 1.069 276 K CA -0.302 55.987 56.287 0.002 0.000 0.941 276 K CB 0.453 32.973 32.500 0.033 0.000 1.023 276 K HN 0.660 nan 8.250 nan 0.000 0.477 277 Q N 2.664 122.443 119.800 -0.034 0.000 2.304 277 Q HA 0.046 4.655 4.340 0.449 0.000 0.315 277 Q C 1.216 177.215 176.000 -0.003 0.000 1.075 277 Q CA 1.951 57.734 55.803 -0.032 0.000 0.988 277 Q CB 0.531 29.248 28.738 -0.034 0.000 1.146 277 Q HN 0.999 nan 8.270 nan 0.000 0.383 278 G N 0.950 109.755 108.800 0.009 0.000 2.320 278 G HA2 -0.392 3.837 3.960 0.449 0.000 0.242 278 G HA3 -0.392 3.837 3.960 0.449 0.000 0.242 278 G C 1.184 176.118 174.900 0.056 0.000 1.033 278 G CA 0.786 45.902 45.100 0.026 0.000 0.620 278 G HN 0.871 nan 8.290 nan 0.000 0.517 279 S N 0.109 115.855 115.700 0.076 0.000 2.419 279 S HA 0.277 5.016 4.470 0.449 0.000 0.233 279 S C 1.101 175.864 174.600 0.272 0.000 1.016 279 S CA 1.935 60.222 58.200 0.145 0.000 0.974 279 S CB -0.374 62.916 63.200 0.150 0.000 0.786 279 S HN 1.928 nan 8.310 nan 0.000 0.492 280 M N -1.507 118.209 119.600 0.194 0.000 2.956 280 M HA 0.474 5.224 4.480 0.449 0.000 0.272 280 M C -0.791 175.560 176.300 0.085 0.000 1.132 280 M CA -0.742 54.647 55.300 0.148 0.000 0.805 280 M CB 1.339 34.015 32.600 0.127 0.000 1.639 280 M HN -0.118 nan 8.290 nan 0.000 0.520 281 S N 0.785 116.524 115.700 0.065 0.000 2.531 281 S HA 0.386 5.126 4.470 0.449 0.000 0.279 281 S C -1.956 172.698 174.600 0.089 0.000 1.305 281 S CA -0.949 57.286 58.200 0.059 0.000 1.058 281 S CB 0.555 63.782 63.200 0.045 0.000 0.899 281 S HN 0.580 nan 8.310 nan 0.000 0.493 282 P HA -0.101 nan 4.420 nan 0.000 0.215 282 P C 0.922 178.313 177.300 0.152 0.000 1.153 282 P CA 1.166 64.330 63.100 0.106 0.000 0.853 282 P CB 0.054 31.784 31.700 0.050 0.000 0.788 283 D N -0.746 119.710 120.400 0.093 0.000 2.104 283 D HA -0.168 4.741 4.640 0.449 0.000 0.194 283 D C 1.969 178.308 176.300 0.064 0.000 0.994 283 D CA 1.554 55.596 54.000 0.071 0.000 0.830 283 D CB -0.626 40.201 40.800 0.046 0.000 0.959 283 D HN -0.031 nan 8.370 nan 0.000 0.452 284 A N -0.436 122.420 122.820 0.060 0.000 1.908 284 A HA -0.151 4.438 4.320 0.449 0.000 0.218 284 A C 2.166 179.776 177.584 0.044 0.000 1.181 284 A CA 1.358 53.413 52.037 0.030 0.000 0.627 284 A CB -1.196 17.810 19.000 0.011 0.000 0.818 284 A HN 0.456 nan 8.150 nan 0.000 0.445 285 F N 0.369 120.299 119.950 -0.033 0.000 2.102 285 F HA -0.102 4.510 4.527 0.141 0.000 0.298 285 F C 1.844 177.637 175.800 -0.011 0.000 1.105 285 F CA 1.751 59.738 58.000 -0.021 0.000 1.239 285 F CB -0.179 38.827 39.000 0.009 0.000 0.991 285 F HN 0.121 nan 8.300 nan 0.000 0.474 286 L N -0.235 121.050 121.223 0.104 0.000 2.376 286 L HA -0.055 4.554 4.340 0.449 0.000 0.219 286 L C 2.598 179.417 176.870 -0.086 0.000 1.133 286 L CA 0.642 55.483 54.840 0.003 0.000 0.816 286 L CB -0.926 41.197 42.059 0.107 0.000 0.933 286 L HN 0.259 nan 8.230 nan 0.000 0.449 287 A N 0.008 122.782 122.820 -0.076 0.000 1.978 287 A HA -0.260 4.330 4.320 0.449 0.000 0.220 287 A C 2.266 179.777 177.584 -0.122 0.000 1.170 287 A CA 1.804 53.793 52.037 -0.081 0.000 0.636 287 A CB -0.360 18.606 19.000 -0.057 0.000 0.810 287 A HN 0.490 nan 8.150 nan 0.000 0.448 288 E N -0.176 119.918 120.200 -0.177 0.000 2.072 288 E HA -0.103 4.516 4.350 0.449 0.000 0.191 288 E C 2.159 178.641 176.600 -0.198 0.000 0.985 288 E CA 0.938 57.234 56.400 -0.175 0.000 0.801 288 E CB -0.229 29.339 29.700 -0.220 0.000 0.750 288 E HN 0.550 nan 8.360 nan 0.000 0.452 289 A N 1.319 124.002 122.820 -0.229 0.000 1.898 289 A HA -0.190 4.400 4.320 0.449 0.000 0.216 289 A C 1.910 179.311 177.584 -0.306 0.000 1.181 289 A CA 1.465 53.352 52.037 -0.251 0.000 0.620 289 A CB -0.593 18.289 19.000 -0.197 0.000 0.819 289 A HN 0.256 nan 8.150 nan 0.000 0.442 290 N N -0.009 118.554 118.700 -0.229 0.000 2.149 290 N HA -0.152 4.857 4.740 0.449 0.000 0.188 290 N C 1.650 177.020 175.510 -0.234 0.000 1.019 290 N CA 1.477 54.395 53.050 -0.220 0.000 0.857 290 N CB -0.548 37.866 38.487 -0.122 0.000 0.997 290 N HN 0.577 nan 8.380 nan 0.000 0.426 291 L N 0.399 121.499 121.223 -0.204 0.000 2.093 291 L HA 0.002 4.611 4.340 0.449 0.000 0.208 291 L C 2.046 178.688 176.870 -0.379 0.000 1.085 291 L CA 0.854 55.572 54.840 -0.205 0.000 0.755 291 L CB -0.077 41.905 42.059 -0.128 0.000 0.904 291 L HN 0.098 nan 8.230 nan 0.000 0.435 292 M N -0.720 118.618 119.600 -0.437 0.000 2.296 292 M HA -0.183 4.566 4.480 0.449 0.000 0.265 292 M C 1.898 177.903 176.300 -0.491 0.000 1.064 292 M CA 1.424 56.398 55.300 -0.543 0.000 1.109 292 M CB -0.262 32.060 32.600 -0.464 0.000 1.396 292 M HN 0.117 nan 8.290 nan 0.000 0.430 293 K N 0.181 120.242 120.400 -0.565 0.000 2.442 293 K HA -0.121 4.468 4.320 0.449 0.000 0.198 293 K C 1.700 178.120 176.600 -0.300 0.000 1.044 293 K CA 0.732 56.609 56.287 -0.682 0.000 0.948 293 K CB 0.004 31.935 32.500 -0.949 0.000 0.762 293 K HN 0.429 nan 8.250 nan 0.000 0.472 294 Q N -0.327 119.314 119.800 -0.265 0.000 2.350 294 Q HA 0.158 4.768 4.340 0.449 0.000 0.225 294 Q C 0.471 176.352 176.000 -0.198 0.000 0.878 294 Q CA 0.363 56.072 55.803 -0.157 0.000 0.935 294 Q CB 0.882 29.561 28.738 -0.097 0.000 1.099 294 Q HN 0.260 nan 8.270 nan 0.000 0.527 295 L N 2.468 123.508 121.223 -0.305 0.000 2.599 295 L HA 0.317 4.927 4.340 0.449 0.000 0.241 295 L C -0.644 176.191 176.870 -0.060 0.000 1.207 295 L CA -0.065 54.642 54.840 -0.221 0.000 0.987 295 L CB 0.692 42.418 42.059 -0.555 0.000 1.318 295 L HN -0.107 nan 8.230 nan 0.000 0.458 296 Q N 2.092 121.936 119.800 0.074 0.000 2.307 296 Q HA 0.516 5.125 4.340 0.449 0.000 0.262 296 Q C -0.848 175.060 176.000 -0.153 0.000 0.961 296 Q CA -0.446 55.345 55.803 -0.020 0.000 0.882 296 Q CB 2.441 31.186 28.738 0.011 0.000 1.264 296 Q HN 0.317 nan 8.270 nan 0.000 0.446 297 H N 1.082 119.928 119.070 -0.373 0.000 3.060 297 H HA 0.040 4.864 4.556 0.447 0.000 0.330 297 H C -0.109 175.035 175.328 -0.305 0.000 1.305 297 H CA -0.323 55.373 56.048 -0.588 0.000 1.209 297 H CB 1.569 30.572 29.762 -1.264 0.000 1.913 297 H HN 0.607 nan 8.280 nan 0.000 0.534 298 Q N 1.271 120.702 119.800 -0.616 0.000 2.234 298 Q HA -0.054 4.555 4.340 0.449 0.000 0.206 298 Q C 1.198 177.169 176.000 -0.049 0.000 0.980 298 Q CA 1.124 56.759 55.803 -0.279 0.000 0.869 298 Q CB 0.199 28.746 28.738 -0.319 0.000 0.912 298 Q HN 0.426 nan 8.270 nan 0.000 0.436 299 R N -0.111 120.497 120.500 0.180 0.000 2.334 299 R HA 0.170 4.779 4.340 0.449 0.000 0.220 299 R C -0.245 176.116 176.300 0.103 0.000 0.917 299 R CA -0.002 56.180 56.100 0.137 0.000 1.073 299 R CB 0.318 30.706 30.300 0.146 0.000 1.056 299 R HN 0.045 nan 8.270 nan 0.000 0.506 300 L N 0.207 121.498 121.223 0.114 0.000 2.362 300 L HA 0.304 4.913 4.340 0.449 0.000 0.275 300 L C 0.069 177.017 176.870 0.131 0.000 0.998 300 L CA -0.903 54.042 54.840 0.176 0.000 0.820 300 L CB 1.880 44.071 42.059 0.219 0.000 1.270 300 L HN -0.299 nan 8.230 nan 0.000 0.415 301 V N 3.361 123.385 119.914 0.184 0.000 2.681 301 V HA -0.028 4.361 4.120 0.449 0.000 0.306 301 V C 0.814 176.964 176.094 0.094 0.000 1.077 301 V CA 0.248 62.627 62.300 0.131 0.000 1.224 301 V CB 0.135 32.047 31.823 0.148 0.000 0.879 301 V HN 0.687 nan 8.190 nan 0.000 0.494 302 R N 3.980 124.517 120.500 0.062 0.000 2.368 302 R HA 0.444 5.053 4.340 0.449 0.000 0.302 302 R C -0.582 175.754 176.300 0.060 0.000 1.002 302 R CA -0.987 55.135 56.100 0.037 0.000 0.929 302 R CB 1.063 31.393 30.300 0.050 0.000 1.073 302 R HN 0.595 nan 8.270 nan 0.000 0.464 303 L N 4.753 125.975 121.223 -0.001 0.000 2.410 303 L HA 0.034 4.644 4.340 0.449 0.000 0.273 303 L C -0.209 176.761 176.870 0.165 0.000 1.144 303 L CA 0.641 55.483 54.840 0.004 0.000 0.863 303 L CB 0.653 42.568 42.059 -0.240 0.000 1.140 303 L HN 0.749 nan 8.230 nan 0.000 0.463 304 Y N 4.874 125.222 120.300 0.079 0.000 2.522 304 Y HA 0.632 5.451 4.550 0.447 0.000 0.277 304 Y C 0.668 176.651 175.900 0.139 0.000 1.104 304 Y CA 0.530 58.681 58.100 0.084 0.000 1.260 304 Y CB 0.533 38.999 38.460 0.010 0.000 1.151 304 Y HN 0.788 nan 8.280 nan 0.000 0.539 305 A N -0.684 122.347 122.820 0.353 0.000 2.481 305 A HA 0.519 5.109 4.320 0.449 0.000 0.295 305 A C -1.817 175.920 177.584 0.256 0.000 0.986 305 A CA -0.247 51.986 52.037 0.326 0.000 0.617 305 A CB -0.150 19.024 19.000 0.289 0.000 1.364 305 A HN 0.391 nan 8.150 nan 0.000 0.452 306 V N -2.129 117.937 119.914 0.252 0.000 3.040 306 V HA 0.943 5.332 4.120 0.449 0.000 0.312 306 V C -0.729 175.490 176.094 0.210 0.000 1.115 306 V CA -0.878 61.553 62.300 0.218 0.000 0.998 306 V CB 1.742 33.668 31.823 0.172 0.000 1.042 306 V HN 1.328 nan 8.190 nan 0.000 0.433 307 V N 2.009 122.034 119.914 0.186 0.000 2.357 307 V HA 0.362 4.751 4.120 0.449 0.000 0.281 307 V C 0.939 177.030 176.094 -0.005 0.000 1.015 307 V CA 0.437 62.779 62.300 0.071 0.000 0.827 307 V CB 1.179 33.019 31.823 0.028 0.000 1.018 307 V HN 1.123 nan 8.190 nan 0.000 0.432 308 T N 0.387 114.919 114.554 -0.037 0.000 3.366 308 T HA 0.177 4.796 4.350 0.449 0.000 0.249 308 T C 0.281 174.902 174.700 -0.132 0.000 1.028 308 T CA -0.215 61.864 62.100 -0.036 0.000 0.938 308 T CB -0.287 68.602 68.868 0.035 0.000 1.046 308 T HN 0.768 nan 8.240 nan 0.000 0.587 309 Q N 0.169 119.851 119.800 -0.196 0.000 2.372 309 Q HA 0.410 5.019 4.340 0.449 0.000 0.273 309 Q C -1.366 174.507 176.000 -0.212 0.000 1.078 309 Q CA -0.924 54.755 55.803 -0.206 0.000 0.806 309 Q CB 1.744 30.321 28.738 -0.269 0.000 1.332 309 Q HN 0.366 nan 8.270 nan 0.000 0.435 310 E N 3.373 123.471 120.200 -0.170 0.000 2.415 310 E HA 0.133 4.752 4.350 0.449 0.000 0.263 310 E C -1.950 174.522 176.600 -0.213 0.000 0.995 310 E CA -1.308 54.984 56.400 -0.179 0.000 0.915 310 E CB 0.095 29.723 29.700 -0.120 0.000 0.951 310 E HN 0.454 nan 8.360 nan 0.000 0.449 311 P HA 0.134 nan 4.420 nan 0.000 0.280 311 P C -0.236 176.818 177.300 -0.410 0.000 1.244 311 P CA -0.303 62.631 63.100 -0.277 0.000 0.784 311 P CB 0.629 32.209 31.700 -0.199 0.000 0.913 312 I N 3.444 123.848 120.570 -0.276 0.000 2.618 312 I HA 0.026 4.465 4.170 0.449 0.000 0.284 312 I C 0.300 176.442 176.117 0.042 0.000 1.146 312 I CA 0.220 61.420 61.300 -0.167 0.000 1.425 312 I CB -0.951 36.960 38.000 -0.148 0.000 1.383 312 I HN 0.300 nan 8.210 nan 0.000 0.562 313 Y N 5.973 126.330 120.300 0.095 0.000 2.377 313 Y HA 0.531 5.338 4.550 0.428 0.000 0.339 313 Y C 0.365 176.421 175.900 0.261 0.000 1.011 313 Y CA -1.507 56.692 58.100 0.166 0.000 1.093 313 Y CB 1.604 40.120 38.460 0.093 0.000 1.201 313 Y HN 0.342 nan 8.280 nan 0.000 0.455 314 I N 5.215 126.064 120.570 0.464 0.000 2.362 314 I HA 0.357 4.796 4.170 0.449 0.000 0.289 314 I C -0.953 175.274 176.117 0.182 0.000 0.994 314 I CA -0.660 60.792 61.300 0.254 0.000 1.158 314 I CB 1.170 39.227 38.000 0.095 0.000 1.315 314 I HN 0.330 nan 8.210 nan 0.000 0.451 315 I N 5.984 126.653 120.570 0.165 0.000 2.362 315 I HA 0.405 4.844 4.170 0.449 0.000 0.289 315 I C 0.398 176.606 176.117 0.151 0.000 0.994 315 I CA -0.052 61.328 61.300 0.134 0.000 1.158 315 I CB 1.814 39.904 38.000 0.151 0.000 1.315 315 I HN 0.564 nan 8.210 nan 0.000 0.451 316 T N 0.724 115.343 114.554 0.109 0.000 2.907 316 T HA 0.522 5.141 4.350 0.449 0.000 0.290 316 T C -0.279 174.493 174.700 0.120 0.000 1.066 316 T CA -1.007 61.169 62.100 0.126 0.000 1.012 316 T CB 1.363 70.284 68.868 0.089 0.000 1.184 316 T HN 0.566 nan 8.240 nan 0.000 0.522 317 E N 0.181 120.466 120.200 0.142 0.000 2.502 317 E HA 0.004 4.624 4.350 0.449 0.000 0.261 317 E C -1.313 175.350 176.600 0.105 0.000 0.974 317 E CA -0.186 56.294 56.400 0.133 0.000 0.936 317 E CB 0.223 29.986 29.700 0.105 0.000 0.926 317 E HN 0.611 nan 8.360 nan 0.000 0.459 318 Y N 5.407 125.695 120.300 -0.019 0.000 2.327 318 Y HA 0.215 5.027 4.550 0.437 0.000 0.336 318 Y C -0.581 175.303 175.900 -0.027 0.000 1.035 318 Y CA -0.840 57.236 58.100 -0.040 0.000 1.165 318 Y CB 0.709 39.120 38.460 -0.082 0.000 1.181 318 Y HN 0.404 nan 8.280 nan 0.000 0.494 319 M N 5.598 124.829 119.600 -0.614 0.000 2.101 319 M HA 0.163 4.912 4.480 0.449 0.000 0.340 319 M C 0.766 176.702 176.300 -0.606 0.000 1.057 319 M CA -0.458 54.581 55.300 -0.435 0.000 0.984 319 M CB 1.258 33.692 32.600 -0.278 0.000 1.560 319 M HN 0.792 nan 8.290 nan 0.000 0.435 320 E N 2.530 122.568 120.200 -0.270 0.000 2.204 320 E HA -0.111 4.508 4.350 0.449 0.000 0.194 320 E C 0.922 177.476 176.600 -0.077 0.000 0.989 320 E CA 1.567 57.926 56.400 -0.067 0.000 0.824 320 E CB 0.319 30.074 29.700 0.092 0.000 0.756 320 E HN 0.545 nan 8.360 nan 0.000 0.477 321 N N -0.373 118.243 118.700 -0.140 0.000 2.280 321 N HA 0.144 5.153 4.740 0.449 0.000 0.192 321 N C 0.539 176.012 175.510 -0.062 0.000 1.109 321 N CA 0.786 53.781 53.050 -0.092 0.000 0.855 321 N CB 0.854 39.143 38.487 -0.330 0.000 0.974 321 N HN 0.255 nan 8.380 nan 0.000 0.482 322 G N 0.685 109.399 108.800 -0.143 0.000 2.528 322 G HA2 -0.289 3.940 3.960 0.449 0.000 0.262 322 G HA3 -0.289 3.940 3.960 0.449 0.000 0.262 322 G C -0.142 174.714 174.900 -0.073 0.000 1.200 322 G CA 0.025 45.059 45.100 -0.111 0.000 0.951 322 G HN 0.324 nan 8.290 nan 0.000 0.566 323 S N -0.421 115.265 115.700 -0.023 0.000 2.549 323 S HA 0.353 5.092 4.470 0.449 0.000 0.279 323 S C 1.558 176.188 174.600 0.049 0.000 1.321 323 S CA 0.405 58.602 58.200 -0.005 0.000 1.054 323 S CB 1.044 64.245 63.200 0.001 0.000 0.899 323 S HN 1.545 nan 8.310 nan 0.000 0.497 324 L N 6.908 128.151 121.223 0.033 0.000 2.046 324 L HA 0.017 4.626 4.340 0.449 0.000 0.208 324 L C 2.386 179.331 176.870 0.126 0.000 1.077 324 L CA 1.814 56.705 54.840 0.085 0.000 0.747 324 L CB -0.890 41.190 42.059 0.036 0.000 0.896 324 L HN 0.647 nan 8.230 nan 0.000 0.432 325 V N -0.212 119.752 119.914 0.084 0.000 2.392 325 V HA -0.302 4.087 4.120 0.449 0.000 0.249 325 V C 2.084 178.235 176.094 0.095 0.000 1.059 325 V CA 2.387 64.741 62.300 0.091 0.000 1.051 325 V CB -0.463 31.404 31.823 0.073 0.000 0.658 325 V HN 0.569 nan 8.190 nan 0.000 0.455 326 D N -0.865 119.591 120.400 0.093 0.000 2.120 326 D HA -0.118 4.791 4.640 0.449 0.000 0.202 326 D C 1.820 178.185 176.300 0.107 0.000 0.972 326 D CA 1.417 55.467 54.000 0.084 0.000 0.837 326 D CB -0.403 40.438 40.800 0.068 0.000 0.989 326 D HN 0.539 nan 8.370 nan 0.000 0.469 327 F N 1.689 121.648 119.950 0.016 0.000 2.161 327 F HA -0.117 4.678 4.527 0.448 0.000 0.300 327 F C 2.013 177.844 175.800 0.051 0.000 1.089 327 F CA 1.007 59.020 58.000 0.022 0.000 1.282 327 F CB -0.211 38.794 39.000 0.008 0.000 1.010 327 F HN -0.130 nan 8.300 nan 0.000 0.485 328 L N 0.014 121.304 121.223 0.111 0.000 2.265 328 L HA -0.197 4.412 4.340 0.449 0.000 0.215 328 L C 1.969 178.862 176.870 0.038 0.000 1.117 328 L CA 1.324 56.229 54.840 0.109 0.000 0.782 328 L CB -0.537 41.634 42.059 0.186 0.000 0.914 328 L HN 0.116 nan 8.230 nan 0.000 0.441 329 K N -0.804 119.577 120.400 -0.031 0.000 2.393 329 K HA 0.041 4.630 4.320 0.449 0.000 0.193 329 K C 1.014 177.540 176.600 -0.123 0.000 1.026 329 K CA 0.218 56.472 56.287 -0.054 0.000 1.064 329 K CB 0.169 32.665 32.500 -0.007 0.000 0.833 329 K HN 0.356 nan 8.250 nan 0.000 0.521 330 T N -1.090 113.340 114.554 -0.206 0.000 2.788 330 T HA 0.118 4.738 4.350 0.449 0.000 0.287 330 T C -1.984 172.580 174.700 -0.227 0.000 1.007 330 T CA -1.601 60.373 62.100 -0.210 0.000 1.005 330 T CB 0.963 69.672 68.868 -0.265 0.000 1.012 330 T HN -0.257 nan 8.240 nan 0.000 0.530 331 P HA -0.059 nan 4.420 nan 0.000 0.215 331 P C 1.839 179.043 177.300 -0.160 0.000 1.153 331 P CA 1.101 64.120 63.100 -0.136 0.000 0.853 331 P CB -0.164 31.486 31.700 -0.083 0.000 0.788 332 S N -0.418 115.167 115.700 -0.192 0.000 2.356 332 S HA -0.106 4.633 4.470 0.449 0.000 0.223 332 S C 2.258 176.686 174.600 -0.287 0.000 1.032 332 S CA 1.619 59.717 58.200 -0.171 0.000 1.005 332 S CB -1.594 61.554 63.200 -0.086 0.000 0.867 332 S HN 0.284 nan 8.310 nan 0.000 0.449 333 G N 1.608 110.015 108.800 -0.656 0.000 2.422 333 G HA2 -0.128 4.101 3.960 0.449 0.000 0.218 333 G HA3 -0.128 4.101 3.960 0.449 0.000 0.218 333 G C 1.325 176.145 174.900 -0.134 0.000 1.146 333 G CA 0.604 45.361 45.100 -0.570 0.000 0.769 333 G HN 0.496 nan 8.290 nan 0.000 0.547 334 I N 0.143 120.576 120.570 -0.227 0.000 2.361 334 I HA -0.112 4.327 4.170 0.449 0.000 0.251 334 I C 2.407 178.419 176.117 -0.174 0.000 1.133 334 I CA 1.084 62.184 61.300 -0.334 0.000 1.413 334 I CB -0.017 37.798 38.000 -0.308 0.000 1.073 334 I HN 0.107 nan 8.210 nan 0.000 0.424 335 K N 0.611 120.967 120.400 -0.074 0.000 2.487 335 K HA 0.163 4.752 4.320 0.449 0.000 0.192 335 K C 0.353 176.985 176.600 0.053 0.000 1.027 335 K CA 0.059 56.337 56.287 -0.014 0.000 1.054 335 K CB 0.072 32.563 32.500 -0.015 0.000 0.824 335 K HN 0.239 nan 8.250 nan 0.000 0.510 336 L N 2.889 124.175 121.223 0.106 0.000 2.540 336 L HA -0.028 4.581 4.340 0.449 0.000 0.276 336 L C 0.949 177.897 176.870 0.130 0.000 1.212 336 L CA -0.014 54.908 54.840 0.137 0.000 0.893 336 L CB -0.091 42.075 42.059 0.179 0.000 1.138 336 L HN 0.262 nan 8.230 nan 0.000 0.491 337 T N -0.243 114.372 114.554 0.101 0.000 2.860 337 T HA 0.072 4.691 4.350 0.449 0.000 0.299 337 T C 1.124 175.875 174.700 0.083 0.000 1.045 337 T CA -0.721 61.432 62.100 0.089 0.000 1.071 337 T CB 1.270 70.189 68.868 0.085 0.000 0.985 337 T HN 0.485 nan 8.240 nan 0.000 0.537 338 I N 1.394 122.006 120.570 0.070 0.000 2.335 338 I HA -0.169 4.271 4.170 0.449 0.000 0.251 338 I C 2.260 178.429 176.117 0.087 0.000 1.129 338 I CA 1.303 62.636 61.300 0.055 0.000 1.402 338 I CB -0.955 37.067 38.000 0.037 0.000 1.069 338 I HN 0.868 nan 8.210 nan 0.000 0.424 339 N N 0.687 119.462 118.700 0.125 0.000 2.018 339 N HA -0.324 4.685 4.740 0.449 0.000 0.196 339 N C 2.038 177.673 175.510 0.208 0.000 1.043 339 N CA 1.987 55.176 53.050 0.232 0.000 0.856 339 N CB -0.176 38.455 38.487 0.240 0.000 1.042 339 N HN 0.215 nan 8.380 nan 0.000 0.423 340 K N 1.176 121.653 120.400 0.128 0.000 2.103 340 K HA -0.018 4.571 4.320 0.449 0.000 0.207 340 K C 2.224 178.807 176.600 -0.029 0.000 1.048 340 K CA 0.917 57.220 56.287 0.027 0.000 0.930 340 K CB -0.451 32.089 32.500 0.067 0.000 0.716 340 K HN 0.285 nan 8.250 nan 0.000 0.444 341 L N 0.004 121.232 121.223 0.008 0.000 2.017 341 L HA -0.173 4.436 4.340 0.449 0.000 0.208 341 L C 2.310 179.164 176.870 -0.026 0.000 1.073 341 L CA 1.208 56.036 54.840 -0.020 0.000 0.745 341 L CB -0.487 41.548 42.059 -0.040 0.000 0.894 341 L HN 0.150 nan 8.230 nan 0.000 0.432 342 L N -0.376 120.856 121.223 0.016 0.000 2.083 342 L HA -0.234 4.376 4.340 0.449 0.000 0.209 342 L C 2.316 179.146 176.870 -0.067 0.000 1.083 342 L CA 1.152 56.024 54.840 0.054 0.000 0.752 342 L CB -0.597 41.575 42.059 0.189 0.000 0.899 342 L HN 0.318 nan 8.230 nan 0.000 0.433 343 D N 0.543 120.770 120.400 -0.289 0.000 2.087 343 D HA -0.238 4.672 4.640 0.449 0.000 0.192 343 D C 2.280 178.406 176.300 -0.290 0.000 0.993 343 D CA 1.792 55.413 54.000 -0.632 0.000 0.828 343 D CB -0.060 40.180 40.800 -0.934 0.000 0.968 343 D HN 0.181 nan 8.370 nan 0.000 0.448 344 M N 0.109 119.603 119.600 -0.176 0.000 2.108 344 M HA -0.133 4.616 4.480 0.449 0.000 0.261 344 M C 2.425 178.706 176.300 -0.032 0.000 1.066 344 M CA 1.654 56.898 55.300 -0.092 0.000 1.107 344 M CB -0.424 32.141 32.600 -0.059 0.000 1.356 344 M HN 0.102 nan 8.290 nan 0.000 0.406 345 A N 0.595 123.409 122.820 -0.011 0.000 1.933 345 A HA -0.014 4.575 4.320 0.449 0.000 0.218 345 A C 2.419 180.099 177.584 0.160 0.000 1.175 345 A CA 1.883 53.966 52.037 0.076 0.000 0.628 345 A CB -0.824 18.202 19.000 0.043 0.000 0.814 345 A HN 0.516 nan 8.150 nan 0.000 0.444 346 A N -0.674 122.175 122.820 0.048 0.000 1.969 346 A HA -0.151 4.439 4.320 0.449 0.000 0.218 346 A C 2.093 179.685 177.584 0.012 0.000 1.169 346 A CA 1.462 53.515 52.037 0.027 0.000 0.635 346 A CB -0.433 18.555 19.000 -0.021 0.000 0.810 346 A HN 0.675 nan 8.150 nan 0.000 0.445 347 Q N -0.473 119.320 119.800 -0.010 0.000 2.083 347 Q HA -0.028 4.581 4.340 0.449 0.000 0.198 347 Q C 1.968 177.972 176.000 0.007 0.000 0.969 347 Q CA 1.294 57.089 55.803 -0.013 0.000 0.838 347 Q CB -0.309 28.405 28.738 -0.040 0.000 0.900 347 Q HN 0.722 nan 8.270 nan 0.000 0.436 348 I N 1.091 121.692 120.570 0.052 0.000 2.163 348 I HA -0.296 4.143 4.170 0.449 0.000 0.243 348 I C 2.470 178.594 176.117 0.013 0.000 1.085 348 I CA 1.177 62.526 61.300 0.083 0.000 1.347 348 I CB -0.423 37.719 38.000 0.237 0.000 1.044 348 I HN 0.155 nan 8.210 nan 0.000 0.408 349 A N 0.190 123.023 122.820 0.022 0.000 1.930 349 A HA -0.253 4.337 4.320 0.449 0.000 0.217 349 A C 2.333 179.830 177.584 -0.144 0.000 1.175 349 A CA 1.808 53.724 52.037 -0.202 0.000 0.627 349 A CB -0.650 18.234 19.000 -0.194 0.000 0.815 349 A HN 0.520 nan 8.150 nan 0.000 0.443 350 E N -0.325 119.834 120.200 -0.068 0.000 2.118 350 E HA -0.132 4.487 4.350 0.449 0.000 0.195 350 E C 1.994 178.536 176.600 -0.095 0.000 0.992 350 E CA 1.179 57.550 56.400 -0.048 0.000 0.804 350 E CB -0.427 29.272 29.700 -0.002 0.000 0.741 350 E HN 0.500 nan 8.360 nan 0.000 0.458 351 G N 0.901 109.639 108.800 -0.105 0.000 2.404 351 G HA2 -0.220 4.009 3.960 0.449 0.000 0.215 351 G HA3 -0.220 4.009 3.960 0.449 0.000 0.215 351 G C 1.517 176.309 174.900 -0.180 0.000 1.174 351 G CA 0.784 45.810 45.100 -0.124 0.000 0.780 351 G HN 0.172 nan 8.290 nan 0.000 0.537 352 M N 1.297 120.682 119.600 -0.358 0.000 2.279 352 M HA 0.063 4.812 4.480 0.449 0.000 0.264 352 M C 2.881 178.854 176.300 -0.545 0.000 1.062 352 M CA 0.973 55.855 55.300 -0.696 0.000 1.099 352 M CB -1.044 30.585 32.600 -1.619 0.000 1.394 352 M HN 0.337 nan 8.290 nan 0.000 0.426 353 A N -0.460 122.195 122.820 -0.275 0.000 1.930 353 A HA -0.176 4.413 4.320 0.449 0.000 0.217 353 A C 2.063 179.619 177.584 -0.047 0.000 1.175 353 A CA 1.088 53.087 52.037 -0.063 0.000 0.627 353 A CB -0.927 18.072 19.000 -0.001 0.000 0.815 353 A HN 0.433 nan 8.150 nan 0.000 0.443 354 F N 0.709 120.509 119.950 -0.249 0.000 2.102 354 F HA -0.126 4.668 4.527 0.446 0.000 0.298 354 F C 1.898 177.609 175.800 -0.149 0.000 1.105 354 F CA 1.566 59.406 58.000 -0.267 0.000 1.239 354 F CB -0.268 38.370 39.000 -0.603 0.000 0.991 354 F HN 0.171 nan 8.300 nan 0.000 0.474 355 I N 0.386 120.834 120.570 -0.203 0.000 2.208 355 I HA -0.309 4.130 4.170 0.449 0.000 0.245 355 I C 2.508 178.551 176.117 -0.124 0.000 1.097 355 I CA 1.866 63.052 61.300 -0.190 0.000 1.363 355 I CB -0.602 37.373 38.000 -0.042 0.000 1.051 355 I HN 0.304 nan 8.210 nan 0.000 0.413 356 E N 1.192 121.339 120.200 -0.089 0.000 2.038 356 E HA -0.331 4.288 4.350 0.449 0.000 0.195 356 E C 2.118 178.701 176.600 -0.028 0.000 1.000 356 E CA 1.883 58.291 56.400 0.013 0.000 0.803 356 E CB -0.125 29.638 29.700 0.104 0.000 0.750 356 E HN 0.508 nan 8.360 nan 0.000 0.448 357 E N -0.227 119.921 120.200 -0.088 0.000 2.204 357 E HA -0.192 4.428 4.350 0.449 0.000 0.195 357 E C 1.576 178.102 176.600 -0.123 0.000 0.990 357 E CA 0.647 56.993 56.400 -0.090 0.000 0.821 357 E CB 0.110 29.761 29.700 -0.082 0.000 0.750 357 E HN 0.065 nan 8.360 nan 0.000 0.477 358 R N 0.857 121.232 120.500 -0.207 0.000 2.319 358 R HA 0.054 4.663 4.340 0.449 0.000 0.204 358 R C 0.110 176.430 176.300 0.034 0.000 0.954 358 R CA 0.194 56.222 56.100 -0.119 0.000 1.066 358 R CB -0.759 29.392 30.300 -0.248 0.000 0.991 358 R HN 0.232 nan 8.270 nan 0.000 0.486 359 N N -0.160 118.530 118.700 -0.017 0.000 2.754 359 N HA -0.225 4.784 4.740 0.449 0.000 0.248 359 N C -1.043 174.380 175.510 -0.146 0.000 1.093 359 N CA 0.920 53.929 53.050 -0.068 0.000 0.699 359 N CB -1.677 36.739 38.487 -0.119 0.000 1.016 359 N HN 0.300 nan 8.380 nan 0.000 0.552 360 Y N -0.114 120.145 120.300 -0.069 0.000 2.602 360 Y HA 0.745 5.565 4.550 0.449 0.000 0.330 360 Y C 1.284 177.190 175.900 0.009 0.000 1.114 360 Y CA -0.931 57.146 58.100 -0.038 0.000 1.182 360 Y CB 1.245 39.674 38.460 -0.052 0.000 1.305 360 Y HN 0.082 nan 8.280 nan 0.000 0.502 361 I N -2.336 118.359 120.570 0.207 0.000 3.145 361 I HA 0.433 4.873 4.170 0.449 0.000 0.313 361 I C -0.192 176.035 176.117 0.184 0.000 1.122 361 I CA -0.788 60.619 61.300 0.177 0.000 0.987 361 I CB 2.592 40.670 38.000 0.131 0.000 1.236 361 I HN 0.634 nan 8.210 nan 0.000 0.453 362 H N 1.717 120.832 119.070 0.075 0.000 2.426 362 H HA 0.329 5.153 4.556 0.447 0.000 0.286 362 H C 0.728 176.034 175.328 -0.038 0.000 0.990 362 H CA 0.965 57.024 56.048 0.018 0.000 1.237 362 H CB 0.851 30.598 29.762 -0.025 0.000 1.466 362 H HN 0.792 nan 8.280 nan 0.000 0.525 363 R N -0.534 120.065 120.500 0.164 0.000 3.749 363 R HA -0.167 4.442 4.340 0.449 0.000 0.476 363 R C -0.387 175.983 176.300 0.116 0.000 0.814 363 R CA 1.465 57.570 56.100 0.008 0.000 1.494 363 R CB -1.472 28.575 30.300 -0.421 0.000 2.164 363 R HN 0.284 nan 8.270 nan 0.000 0.473 364 D N 0.491 121.070 120.400 0.298 0.000 2.819 364 D HA 0.170 5.079 4.640 0.449 0.000 0.326 364 D C -1.004 175.414 176.300 0.197 0.000 1.408 364 D CA -0.364 53.770 54.000 0.224 0.000 0.811 364 D CB 0.343 41.209 40.800 0.110 0.000 1.148 364 D HN 0.008 nan 8.370 nan 0.000 0.457 365 L N 2.500 123.820 121.223 0.161 0.000 2.369 365 L HA 0.441 5.050 4.340 0.449 0.000 0.279 365 L C -0.066 176.862 176.870 0.097 0.000 1.108 365 L CA 0.479 55.307 54.840 -0.020 0.000 0.852 365 L CB -0.163 41.930 42.059 0.058 0.000 1.169 365 L HN 0.229 nan 8.230 nan 0.000 0.452 366 R N 3.547 124.046 120.500 -0.002 0.000 2.765 366 R HA 0.575 5.184 4.340 0.449 0.000 0.277 366 R C -0.114 176.184 176.300 -0.004 0.000 1.028 366 R CA -0.337 55.776 56.100 0.022 0.000 0.860 366 R CB 0.254 30.315 30.300 -0.398 0.000 1.270 366 R HN 0.348 nan 8.270 nan 0.000 0.484 367 A N 1.043 123.910 122.820 0.078 0.000 1.978 367 A HA -0.074 4.516 4.320 0.449 0.000 0.220 367 A C 2.172 179.753 177.584 -0.005 0.000 1.170 367 A CA 2.093 54.160 52.037 0.050 0.000 0.636 367 A CB -0.851 18.212 19.000 0.104 0.000 0.810 367 A HN 0.863 nan 8.150 nan 0.000 0.448 368 A N -0.059 122.731 122.820 -0.051 0.000 2.024 368 A HA -0.148 4.441 4.320 0.449 0.000 0.220 368 A C 1.415 178.954 177.584 -0.077 0.000 1.164 368 A CA 1.658 53.652 52.037 -0.072 0.000 0.643 368 A CB -0.379 18.543 19.000 -0.131 0.000 0.806 368 A HN 0.505 nan 8.150 nan 0.000 0.451 369 N N -0.284 118.359 118.700 -0.096 0.000 2.273 369 N HA 0.226 5.235 4.740 0.449 0.000 0.231 369 N C -0.744 174.692 175.510 -0.123 0.000 1.134 369 N CA 0.081 53.068 53.050 -0.105 0.000 0.856 369 N CB 0.594 39.019 38.487 -0.104 0.000 1.068 369 N HN 0.242 nan 8.380 nan 0.000 0.510 370 I N 1.441 121.959 120.570 -0.086 0.000 2.404 370 I HA 0.377 4.816 4.170 0.449 0.000 0.293 370 I C 0.044 176.119 176.117 -0.070 0.000 0.992 370 I CA -0.596 60.657 61.300 -0.078 0.000 1.149 370 I CB 1.644 39.615 38.000 -0.049 0.000 1.315 370 I HN -0.199 nan 8.210 nan 0.000 0.446 371 L N 5.919 127.094 121.223 -0.081 0.000 2.334 371 L HA 0.679 5.288 4.340 0.449 0.000 0.273 371 L C -0.385 176.407 176.870 -0.130 0.000 1.013 371 L CA -1.028 53.751 54.840 -0.102 0.000 0.816 371 L CB 2.207 44.203 42.059 -0.106 0.000 1.278 371 L HN 0.195 nan 8.230 nan 0.000 0.431 372 V N 0.558 120.362 119.914 -0.183 0.000 2.667 372 V HA 0.481 4.870 4.120 0.449 0.000 0.308 372 V C 0.265 176.208 176.094 -0.252 0.000 1.048 372 V CA -0.585 61.556 62.300 -0.265 0.000 0.928 372 V CB 1.806 33.341 31.823 -0.480 0.000 1.004 372 V HN 0.951 nan 8.190 nan 0.000 0.444 373 S N 1.217 116.787 115.700 -0.218 0.000 2.730 373 S HA 0.254 4.994 4.470 0.449 0.000 0.284 373 S C 0.841 175.352 174.600 -0.148 0.000 1.153 373 S CA -0.064 58.045 58.200 -0.151 0.000 0.995 373 S CB 1.230 64.375 63.200 -0.093 0.000 1.058 373 S HN 0.887 nan 8.310 nan 0.000 0.552 374 D N -0.257 120.103 120.400 -0.067 0.000 2.350 374 D HA -0.131 4.778 4.640 0.449 0.000 0.216 374 D C 1.272 177.558 176.300 -0.025 0.000 0.968 374 D CA 1.426 55.410 54.000 -0.026 0.000 0.894 374 D CB -0.605 40.211 40.800 0.027 0.000 0.909 374 D HN 0.681 nan 8.370 nan 0.000 0.520 375 T N -2.095 112.433 114.554 -0.043 0.000 3.092 375 T HA 0.283 4.902 4.350 0.449 0.000 0.258 375 T C 1.229 175.896 174.700 -0.055 0.000 1.031 375 T CA -0.449 61.633 62.100 -0.029 0.000 0.925 375 T CB -0.385 68.473 68.868 -0.017 0.000 1.036 375 T HN 0.244 nan 8.240 nan 0.000 0.544 376 L N 1.226 122.378 121.223 -0.119 0.000 3.598 376 L HA -0.162 4.447 4.340 0.449 0.000 0.422 376 L C 0.251 177.036 176.870 -0.142 0.000 1.262 376 L CA 0.277 55.015 54.840 -0.171 0.000 0.889 376 L CB -2.890 39.124 42.059 -0.075 0.000 1.857 376 L HN 0.687 nan 8.230 nan 0.000 0.858 377 S N -1.903 113.716 115.700 -0.135 0.000 2.681 377 S HA 0.798 5.538 4.470 0.449 0.000 0.299 377 S C -0.117 174.412 174.600 -0.119 0.000 1.113 377 S CA -0.738 57.398 58.200 -0.106 0.000 1.013 377 S CB 2.696 65.853 63.200 -0.073 0.000 1.076 377 S HN 0.256 nan 8.310 nan 0.000 0.534 378 C N 1.149 120.396 119.300 -0.088 0.000 2.561 378 C HA 0.778 5.507 4.460 0.449 0.000 0.319 378 C C -0.261 174.700 174.990 -0.048 0.000 1.198 378 C CA -0.807 58.164 59.018 -0.078 0.000 1.665 378 C CB 1.015 28.717 27.740 -0.063 0.000 2.258 378 C HN 0.922 nan 8.230 nan 0.000 0.493 379 K N 2.433 122.806 120.400 -0.045 0.000 2.501 379 K HA 0.536 5.125 4.320 0.449 0.000 0.252 379 K C -0.899 175.688 176.600 -0.023 0.000 0.934 379 K CA -0.580 55.698 56.287 -0.014 0.000 0.797 379 K CB 1.695 34.196 32.500 0.001 0.000 1.270 379 K HN 0.452 nan 8.250 nan 0.000 0.431 380 I N 1.735 122.301 120.570 -0.007 0.000 2.813 380 I HA 0.266 4.705 4.170 0.449 0.000 0.287 380 I C 0.561 176.632 176.117 -0.077 0.000 1.196 380 I CA 0.200 61.448 61.300 -0.087 0.000 1.421 380 I CB 0.082 38.032 38.000 -0.084 0.000 1.365 380 I HN 0.797 nan 8.210 nan 0.000 0.591 381 A N 3.515 126.178 122.820 -0.262 0.000 2.583 381 A HA 0.591 5.180 4.320 0.449 0.000 0.289 381 A C -0.573 176.770 177.584 -0.402 0.000 1.151 381 A CA -0.476 51.419 52.037 -0.236 0.000 0.695 381 A CB 1.056 20.009 19.000 -0.079 0.000 1.290 381 A HN 0.752 nan 8.150 nan 0.000 0.419 382 D N -1.293 118.964 120.400 -0.237 0.000 3.763 382 D HA -0.153 4.757 4.640 0.449 0.000 0.232 382 D C -0.758 175.291 176.300 -0.418 0.000 1.108 382 D CA 0.865 54.751 54.000 -0.189 0.000 1.117 382 D CB -1.137 39.598 40.800 -0.109 0.000 0.846 382 D HN 0.478 nan 8.370 nan 0.000 0.405 383 F N 0.794 120.651 119.950 -0.155 0.000 2.730 383 F HA 0.359 5.147 4.527 0.435 0.000 0.295 383 F C 2.219 177.868 175.800 -0.252 0.000 1.143 383 F CA -0.046 57.788 58.000 -0.277 0.000 1.367 383 F CB 0.613 39.493 39.000 -0.199 0.000 0.970 383 F HN 0.368 nan 8.300 nan 0.000 0.514 384 G N 0.456 109.186 108.800 -0.117 0.000 2.450 384 G HA2 -0.185 4.044 3.960 0.449 0.000 0.220 384 G HA3 -0.185 4.044 3.960 0.449 0.000 0.220 384 G C 1.428 176.253 174.900 -0.125 0.000 1.130 384 G CA 0.864 45.892 45.100 -0.120 0.000 0.760 384 G HN 0.431 nan 8.290 nan 0.000 0.557 385 L N 0.213 121.330 121.223 -0.176 0.000 2.638 385 L HA 0.408 5.018 4.340 0.449 0.000 0.232 385 L C 1.655 178.417 176.870 -0.181 0.000 1.099 385 L CA -0.284 54.455 54.840 -0.169 0.000 0.883 385 L CB 0.090 42.047 42.059 -0.171 0.000 1.136 385 L HN 0.167 nan 8.230 nan 0.000 0.492 386 A N 1.388 124.097 122.820 -0.184 0.000 2.561 386 A HA 0.302 4.891 4.320 0.449 0.000 0.234 386 A C 0.111 177.718 177.584 0.038 0.000 1.055 386 A CA 0.490 52.494 52.037 -0.055 0.000 0.756 386 A CB 0.086 19.134 19.000 0.080 0.000 0.986 386 A HN 0.208 nan 8.150 nan 0.000 0.505 387 R N 0.502 121.050 120.500 0.080 0.000 2.808 387 R HA 0.521 5.130 4.340 0.449 0.000 0.272 387 R C -1.432 174.819 176.300 -0.082 0.000 0.995 387 R CA -1.030 55.084 56.100 0.023 0.000 0.917 387 R CB 1.382 31.650 30.300 -0.052 0.000 1.217 387 R HN 0.634 nan 8.270 nan 0.000 0.471 388 L N 2.193 123.230 121.223 -0.310 0.000 2.292 388 L HA 0.424 5.033 4.340 0.449 0.000 0.284 388 L C -0.540 176.121 176.870 -0.348 0.000 1.065 388 L CA -0.165 54.252 54.840 -0.705 0.000 0.806 388 L CB 0.704 42.337 42.059 -0.710 0.000 1.175 388 L HN 0.405 nan 8.230 nan 0.000 0.431 389 I N 6.190 126.571 120.570 -0.315 0.000 2.361 389 I HA 0.184 4.623 4.170 0.449 0.000 0.282 389 I C 1.110 177.143 176.117 -0.139 0.000 1.075 389 I CA -0.257 60.948 61.300 -0.158 0.000 1.205 389 I CB 0.391 38.337 38.000 -0.090 0.000 1.406 389 I HN 0.746 nan 8.210 nan 0.000 0.481 390 E N 3.642 123.770 120.200 -0.119 0.000 1.999 390 E HA -0.138 4.481 4.350 0.449 0.000 0.194 390 E C 0.039 176.605 176.600 -0.056 0.000 0.995 390 E CA 0.682 57.031 56.400 -0.085 0.000 0.825 390 E CB -0.097 29.560 29.700 -0.071 0.000 0.777 390 E HN 0.414 nan 8.360 nan 0.000 0.459 391 D N 0.992 121.366 120.400 -0.043 0.000 2.348 391 D HA 0.038 4.948 4.640 0.449 0.000 0.253 391 D C 0.401 176.687 176.300 -0.023 0.000 1.161 391 D CA -0.106 53.877 54.000 -0.028 0.000 0.876 391 D CB 0.660 41.448 40.800 -0.020 0.000 1.160 391 D HN -0.016 nan 8.370 nan 0.000 0.459 392 N N 2.205 120.896 118.700 -0.016 0.000 2.661 392 N HA -0.147 4.862 4.740 0.449 0.000 0.196 392 N C -0.137 175.377 175.510 0.007 0.000 1.129 392 N CA 0.868 53.913 53.050 -0.008 0.000 0.938 392 N CB 0.190 38.675 38.487 -0.003 0.000 0.966 392 N HN 0.535 nan 8.380 nan 0.000 0.450 396 A N 3.153 126.124 122.820 0.252 0.000 2.336 396 A HA 0.869 5.458 4.320 0.449 0.000 0.278 396 A C 0.790 178.482 177.584 0.180 0.000 1.371 396 A CA -0.494 51.688 52.037 0.243 0.000 0.842 396 A CB 0.394 19.657 19.000 0.438 0.000 1.363 396 A HN 0.939 nan 8.150 nan 0.000 0.517 397 R N -1.718 118.873 120.500 0.151 0.000 2.603 397 R HA 0.438 5.047 4.340 0.449 0.000 0.231 397 R C 0.173 176.528 176.300 0.092 0.000 1.263 397 R CA -0.478 55.679 56.100 0.095 0.000 1.102 397 R CB 0.178 30.512 30.300 0.056 0.000 1.527 397 R HN 0.537 nan 8.270 nan 0.000 0.554 398 E N 0.256 120.490 120.200 0.057 0.000 2.016 398 E HA -0.060 4.560 4.350 0.449 0.000 0.190 398 E C 1.883 178.497 176.600 0.024 0.000 0.985 398 E CA 1.884 58.311 56.400 0.046 0.000 0.802 398 E CB -0.744 28.976 29.700 0.032 0.000 0.762 398 E HN 0.900 nan 8.360 nan 0.000 0.448 399 G N 1.015 109.818 108.800 0.004 0.000 2.679 399 G HA2 0.066 4.295 3.960 0.449 0.000 0.212 399 G HA3 0.066 4.295 3.960 0.449 0.000 0.212 399 G C 0.631 175.487 174.900 -0.073 0.000 1.137 399 G CA 0.409 45.495 45.100 -0.025 0.000 0.787 399 G HN 0.289 nan 8.290 nan 0.000 0.534 400 A N 1.272 124.044 122.820 -0.081 0.000 2.522 400 A HA 0.500 5.090 4.320 0.449 0.000 0.256 400 A C 0.516 177.835 177.584 -0.441 0.000 1.086 400 A CA -0.089 51.803 52.037 -0.241 0.000 0.763 400 A CB 0.188 19.128 19.000 -0.100 0.000 1.024 400 A HN 0.292 nan 8.150 nan 0.000 0.502 401 K N 2.549 122.576 120.400 -0.622 0.000 2.259 401 K HA 0.777 5.366 4.320 0.449 0.000 0.252 401 K C -1.469 174.679 176.600 -0.754 0.000 0.936 401 K CA -0.594 55.389 56.287 -0.505 0.000 0.810 401 K CB 0.998 33.378 32.500 -0.200 0.000 1.143 401 K HN 0.308 nan 8.250 nan 0.000 0.427 402 F N 0.299 120.306 119.950 0.094 0.000 2.588 402 F HA 0.412 5.206 4.527 0.445 0.000 0.314 402 F C -2.119 173.752 175.800 0.119 0.000 1.069 402 F CA -2.385 55.688 58.000 0.121 0.000 0.931 402 F CB 1.401 40.525 39.000 0.205 0.000 1.260 402 F HN 0.319 nan 8.300 nan 0.000 0.465 403 P HA 0.118 nan 4.420 nan 0.000 0.256 403 P C 0.859 178.365 177.300 0.343 0.000 1.173 403 P CA 0.548 63.834 63.100 0.310 0.000 0.768 403 P CB 0.350 32.232 31.700 0.304 0.000 0.758 404 I N 2.634 123.349 120.570 0.241 0.000 2.315 404 I HA -0.243 4.196 4.170 0.449 0.000 0.248 404 I C 1.911 178.097 176.117 0.115 0.000 1.117 404 I CA 1.448 62.826 61.300 0.131 0.000 1.404 404 I CB -0.281 37.740 38.000 0.035 0.000 1.071 404 I HN 0.385 nan 8.210 nan 0.000 0.419 405 K N -0.146 120.363 120.400 0.182 0.000 2.148 405 K HA -0.150 4.439 4.320 0.449 0.000 0.204 405 K C 1.820 178.489 176.600 0.116 0.000 1.050 405 K CA 1.303 57.612 56.287 0.036 0.000 0.942 405 K CB -0.034 32.366 32.500 -0.167 0.000 0.724 405 K HN 0.417 nan 8.250 nan 0.000 0.446 406 W N 0.923 122.362 121.300 0.230 0.000 2.996 406 W HA 0.110 5.046 4.660 0.460 0.000 0.270 406 W C 0.073 176.761 176.519 0.282 0.000 1.280 406 W CA 0.072 57.589 57.345 0.286 0.000 1.549 406 W CB 0.386 29.984 29.460 0.230 0.000 1.079 406 W HN -0.145 nan 8.180 nan 0.000 0.629 407 T N 1.341 116.103 114.554 0.348 0.000 2.837 407 T HA 0.510 5.130 4.350 0.449 0.000 0.285 407 T C 0.326 174.872 174.700 -0.257 0.000 0.984 407 T CA -0.407 61.766 62.100 0.123 0.000 1.049 407 T CB 2.038 70.979 68.868 0.122 0.000 0.947 407 T HN -0.044 nan 8.240 nan 0.000 0.472 408 A N 4.704 127.241 122.820 -0.471 0.000 2.466 408 A HA 0.364 4.953 4.320 0.449 0.000 0.238 408 A C -1.155 175.953 177.584 -0.793 0.000 1.074 408 A CA -1.123 50.288 52.037 -1.045 0.000 0.774 408 A CB -0.226 18.414 19.000 -0.600 0.000 1.015 408 A HN 0.539 nan 8.150 nan 0.000 0.498 409 P HA -0.229 nan 4.420 nan 0.000 0.216 409 P C 1.381 178.357 177.300 -0.541 0.000 1.153 409 P CA 1.754 64.499 63.100 -0.592 0.000 0.858 409 P CB 0.073 31.464 31.700 -0.515 0.000 0.789 410 E N 0.032 119.945 120.200 -0.478 0.000 2.204 410 E HA -0.130 4.489 4.350 0.449 0.000 0.194 410 E C 1.762 178.093 176.600 -0.449 0.000 0.989 410 E CA 1.645 57.801 56.400 -0.406 0.000 0.824 410 E CB -1.019 28.613 29.700 -0.114 0.000 0.756 410 E HN 0.176 nan 8.360 nan 0.000 0.477 411 A N 1.396 123.862 122.820 -0.590 0.000 1.975 411 A HA 0.114 4.704 4.320 0.449 0.000 0.215 411 A C 2.353 179.642 177.584 -0.490 0.000 1.170 411 A CA 0.561 52.071 52.037 -0.878 0.000 0.656 411 A CB -0.405 17.582 19.000 -1.689 0.000 0.821 411 A HN 0.204 nan 8.150 nan 0.000 0.449 412 I N 0.181 120.530 120.570 -0.367 0.000 2.202 412 I HA -0.225 4.214 4.170 0.449 0.000 0.242 412 I C 2.022 178.020 176.117 -0.199 0.000 1.091 412 I CA 1.136 62.335 61.300 -0.168 0.000 1.368 412 I CB -0.303 37.584 38.000 -0.187 0.000 1.058 412 I HN 0.297 nan 8.210 nan 0.000 0.410 413 N N -0.139 118.312 118.700 -0.415 0.000 2.251 413 N HA -0.094 4.915 4.740 0.449 0.000 0.181 413 N C 1.352 176.654 175.510 -0.347 0.000 1.019 413 N CA 1.359 54.103 53.050 -0.510 0.000 0.862 413 N CB -0.012 37.942 38.487 -0.888 0.000 0.992 413 N HN 0.359 nan 8.380 nan 0.000 0.429 414 Y N -1.135 119.119 120.300 -0.077 0.000 2.430 414 Y HA 0.406 5.226 4.550 0.449 0.000 0.248 414 Y C 1.594 177.482 175.900 -0.020 0.000 1.108 414 Y CA -0.325 57.746 58.100 -0.048 0.000 1.264 414 Y CB -0.109 38.313 38.460 -0.064 0.000 1.172 414 Y HN 0.029 nan 8.280 nan 0.000 0.520 415 G N 1.327 110.158 108.800 0.052 0.000 2.153 415 G HA2 -0.290 3.939 3.960 0.449 0.000 0.252 415 G HA3 -0.290 3.939 3.960 0.449 0.000 0.252 415 G C 0.210 175.162 174.900 0.087 0.000 0.994 415 G CA 0.512 45.686 45.100 0.123 0.000 0.698 415 G HN 0.481 nan 8.290 nan 0.000 0.521 416 T N -1.328 113.198 114.554 -0.047 0.000 2.771 416 T HA 0.699 5.318 4.350 0.449 0.000 0.291 416 T C -0.334 174.239 174.700 -0.211 0.000 0.954 416 T CA -0.695 61.400 62.100 -0.009 0.000 1.045 416 T CB 1.472 70.369 68.868 0.049 0.000 0.917 416 T HN 0.278 nan 8.240 nan 0.000 0.484 417 F N 2.083 122.020 119.950 -0.022 0.000 2.495 417 F HA 0.685 5.484 4.527 0.454 0.000 0.327 417 F C 0.950 176.750 175.800 0.001 0.000 1.103 417 F CA -0.509 57.468 58.000 -0.038 0.000 0.949 417 F CB 2.604 41.558 39.000 -0.078 0.000 1.142 417 F HN 0.971 nan 8.300 nan 0.000 0.457 418 T N -0.306 114.359 114.554 0.186 0.000 2.778 418 T HA 0.348 4.968 4.350 0.449 0.000 0.293 418 T C 0.437 175.245 174.700 0.180 0.000 1.144 418 T CA -0.589 61.599 62.100 0.147 0.000 1.010 418 T CB 1.056 69.978 68.868 0.090 0.000 1.325 418 T HN 0.408 nan 8.240 nan 0.000 0.515 419 I N 0.994 121.663 120.570 0.164 0.000 2.530 419 I HA 0.002 4.441 4.170 0.449 0.000 0.257 419 I C 2.015 178.262 176.117 0.218 0.000 1.179 419 I CA 1.458 62.896 61.300 0.230 0.000 1.440 419 I CB -0.448 37.680 38.000 0.212 0.000 1.087 419 I HN 0.540 nan 8.210 nan 0.000 0.440 420 K N -0.074 120.405 120.400 0.132 0.000 2.217 420 K HA 0.027 4.616 4.320 0.449 0.000 0.202 420 K C 2.173 178.873 176.600 0.165 0.000 1.051 420 K CA 1.099 57.443 56.287 0.095 0.000 0.952 420 K CB -0.461 32.081 32.500 0.069 0.000 0.736 420 K HN 0.314 nan 8.250 nan 0.000 0.453 421 S N 1.782 117.588 115.700 0.176 0.000 2.368 421 S HA -0.126 4.613 4.470 0.449 0.000 0.225 421 S C 1.384 176.178 174.600 0.323 0.000 1.030 421 S CA 1.336 59.650 58.200 0.189 0.000 0.999 421 S CB -0.168 63.110 63.200 0.129 0.000 0.844 421 S HN 0.273 nan 8.310 nan 0.000 0.459 422 D N 1.210 121.827 120.400 0.361 0.000 2.117 422 D HA -0.051 4.859 4.640 0.449 0.000 0.197 422 D C 2.058 178.670 176.300 0.520 0.000 0.987 422 D CA 0.639 54.922 54.000 0.472 0.000 0.829 422 D CB -0.593 40.523 40.800 0.527 0.000 0.961 422 D HN 0.156 nan 8.370 nan 0.000 0.460 423 V N 0.951 121.015 119.914 0.250 0.000 2.282 423 V HA -0.242 4.147 4.120 0.449 0.000 0.249 423 V C 2.191 178.420 176.094 0.226 0.000 1.057 423 V CA 1.559 63.812 62.300 -0.079 0.000 1.032 423 V CB -0.476 31.175 31.823 -0.285 0.000 0.645 423 V HN 0.407 nan 8.190 nan 0.000 0.447 424 W N 0.905 122.303 121.300 0.163 0.000 2.335 424 W HA -0.211 4.717 4.660 0.447 0.000 0.311 424 W C 2.603 179.348 176.519 0.376 0.000 1.213 424 W CA 2.212 59.727 57.345 0.283 0.000 1.274 424 W CB -0.631 28.979 29.460 0.250 0.000 1.148 424 W HN 0.331 nan 8.180 nan 0.000 0.498 425 S N 0.644 116.765 115.700 0.702 0.000 2.356 425 S HA -0.245 4.495 4.470 0.449 0.000 0.223 425 S C 1.593 176.495 174.600 0.503 0.000 1.032 425 S CA 1.624 60.200 58.200 0.627 0.000 1.005 425 S CB -1.163 62.360 63.200 0.538 0.000 0.867 425 S HN 0.307 nan 8.310 nan 0.000 0.449 426 F N 2.633 122.777 119.950 0.323 0.000 2.154 426 F HA -0.129 4.666 4.527 0.446 0.000 0.301 426 F C 2.210 178.067 175.800 0.095 0.000 1.087 426 F CA 1.246 59.386 58.000 0.232 0.000 1.274 426 F CB -0.938 38.249 39.000 0.313 0.000 1.009 426 F HN 0.221 nan 8.300 nan 0.000 0.485 427 G N 1.081 109.906 108.800 0.042 0.000 2.459 427 G HA2 -0.260 3.969 3.960 0.449 0.000 0.217 427 G HA3 -0.260 3.969 3.960 0.449 0.000 0.217 427 G C 1.648 176.555 174.900 0.011 0.000 1.183 427 G CA 1.176 46.085 45.100 -0.318 0.000 0.776 427 G HN 0.353 nan 8.290 nan 0.000 0.552 428 I N 0.854 121.628 120.570 0.340 0.000 2.163 428 I HA -0.110 4.330 4.170 0.449 0.000 0.243 428 I C 2.729 178.893 176.117 0.079 0.000 1.085 428 I CA 0.787 62.210 61.300 0.206 0.000 1.347 428 I CB -1.308 36.715 38.000 0.038 0.000 1.044 428 I HN 0.176 nan 8.210 nan 0.000 0.408 429 L N 0.484 121.776 121.223 0.115 0.000 2.081 429 L HA -0.226 4.383 4.340 0.449 0.000 0.212 429 L C 2.592 179.391 176.870 -0.119 0.000 1.080 429 L CA 1.262 56.140 54.840 0.063 0.000 0.754 429 L CB -0.124 41.949 42.059 0.024 0.000 0.893 429 L HN 0.175 nan 8.230 nan 0.000 0.433 430 L N -0.625 120.427 121.223 -0.286 0.000 2.083 430 L HA -0.217 4.392 4.340 0.449 0.000 0.209 430 L C 2.698 179.495 176.870 -0.122 0.000 1.083 430 L CA 1.869 56.540 54.840 -0.283 0.000 0.752 430 L CB -0.945 40.891 42.059 -0.373 0.000 0.899 430 L HN 0.511 nan 8.230 nan 0.000 0.433 431 T N -3.716 110.806 114.554 -0.054 0.000 2.904 431 T HA -0.152 4.467 4.350 0.449 0.000 0.267 431 T C 1.567 176.257 174.700 -0.016 0.000 1.059 431 T CA 0.946 63.038 62.100 -0.014 0.000 1.137 431 T CB -0.186 68.685 68.868 0.006 0.000 0.879 431 T HN 0.359 nan 8.240 nan 0.000 0.467 432 E N 0.805 121.011 120.200 0.010 0.000 2.077 432 E HA -0.018 4.601 4.350 0.449 0.000 0.193 432 E C 2.143 178.744 176.600 0.001 0.000 0.989 432 E CA 1.222 57.654 56.400 0.054 0.000 0.800 432 E CB -0.306 29.483 29.700 0.149 0.000 0.746 432 E HN 0.555 nan 8.360 nan 0.000 0.452 433 I N 0.350 120.894 120.570 -0.043 0.000 2.179 433 I HA -0.221 4.219 4.170 0.449 0.000 0.242 433 I C 2.454 178.472 176.117 -0.165 0.000 1.088 433 I CA 0.772 62.017 61.300 -0.091 0.000 1.357 433 I CB -0.075 37.867 38.000 -0.095 0.000 1.051 433 I HN 0.022 nan 8.210 nan 0.000 0.409 434 V N 0.500 120.343 119.914 -0.118 0.000 3.041 434 V HA -0.113 4.276 4.120 0.449 0.000 0.260 434 V C 1.903 177.938 176.094 -0.099 0.000 1.105 434 V CA 1.955 64.183 62.300 -0.120 0.000 1.125 434 V CB -0.421 31.368 31.823 -0.056 0.000 0.730 434 V HN 0.638 nan 8.190 nan 0.000 0.479 435 T N -3.681 110.840 114.554 -0.055 0.000 3.214 435 T HA 0.164 4.784 4.350 0.449 0.000 0.264 435 T C 0.615 175.374 174.700 0.097 0.000 1.012 435 T CA -0.112 62.004 62.100 0.026 0.000 0.901 435 T CB -0.496 68.386 68.868 0.023 0.000 1.070 435 T HN 0.584 nan 8.240 nan 0.000 0.561 436 H N 1.033 120.113 119.070 0.016 0.000 2.690 436 H HA -0.221 4.604 4.556 0.448 0.000 0.309 436 H C 1.493 176.838 175.328 0.030 0.000 1.138 436 H CA 1.320 57.377 56.048 0.016 0.000 1.142 436 H CB -1.668 28.091 29.762 -0.005 0.000 1.410 436 H HN 0.983 nan 8.280 nan 0.000 0.409 437 G N -0.198 108.663 108.800 0.102 0.000 2.144 437 G HA2 -0.298 3.931 3.960 0.449 0.000 0.218 437 G HA3 -0.298 3.931 3.960 0.449 0.000 0.218 437 G C 0.342 175.313 174.900 0.120 0.000 0.988 437 G CA 0.254 45.422 45.100 0.113 0.000 0.659 437 G HN 0.619 nan 8.290 nan 0.000 0.522 438 R N 0.201 120.759 120.500 0.097 0.000 2.679 438 R HA 0.405 5.014 4.340 0.449 0.000 0.268 438 R C 0.825 177.184 176.300 0.099 0.000 1.044 438 R CA -0.380 55.770 56.100 0.084 0.000 1.105 438 R CB 0.104 30.436 30.300 0.053 0.000 0.989 438 R HN 0.291 nan 8.270 nan 0.000 0.447 439 I N 6.328 126.962 120.570 0.107 0.000 2.598 439 I HA 0.043 4.482 4.170 0.449 0.000 0.284 439 I C -1.715 174.405 176.117 0.005 0.000 1.140 439 I CA -1.639 59.733 61.300 0.120 0.000 1.420 439 I CB 0.798 38.884 38.000 0.145 0.000 1.387 439 I HN 0.478 nan 8.210 nan 0.000 0.553 440 P HA -0.051 nan 4.420 nan 0.000 0.268 440 P C -0.902 176.367 177.300 -0.051 0.000 1.208 440 P CA 0.125 63.080 63.100 -0.243 0.000 0.777 440 P CB 0.106 31.491 31.700 -0.525 0.000 0.875 441 Y N -1.552 118.653 120.300 -0.158 0.000 3.027 441 Y HA -0.164 4.655 4.550 0.447 0.000 0.195 441 Y C -1.681 174.177 175.900 -0.069 0.000 1.381 441 Y CA -0.471 57.559 58.100 -0.116 0.000 1.015 441 Y CB -2.635 35.746 38.460 -0.131 0.000 1.329 441 Y HN 0.417 nan 8.280 nan 0.000 0.462 442 P HA 0.068 nan 4.420 nan 0.000 0.257 442 P C 1.064 178.389 177.300 0.041 0.000 1.162 442 P CA 2.303 65.419 63.100 0.028 0.000 0.762 442 P CB 0.376 32.077 31.700 0.001 0.000 0.753 443 G N 2.337 111.162 108.800 0.041 0.000 2.153 443 G HA2 -0.291 3.939 3.960 0.449 0.000 0.252 443 G HA3 -0.291 3.939 3.960 0.449 0.000 0.252 443 G C -0.007 174.914 174.900 0.035 0.000 0.994 443 G CA -0.107 45.013 45.100 0.033 0.000 0.698 443 G HN 0.472 nan 8.290 nan 0.000 0.521 444 M N 1.456 121.084 119.600 0.046 0.000 2.364 444 M HA 0.451 5.200 4.480 0.449 0.000 0.334 444 M C 0.892 177.196 176.300 0.006 0.000 1.107 444 M CA -0.347 54.969 55.300 0.027 0.000 0.988 444 M CB 1.907 34.528 32.600 0.034 0.000 1.673 444 M HN 0.337 nan 8.290 nan 0.000 0.441 445 T N -1.161 113.389 114.554 -0.007 0.000 2.868 445 T HA 0.206 4.826 4.350 0.449 0.000 0.292 445 T C 0.994 175.665 174.700 -0.047 0.000 1.028 445 T CA -0.716 61.376 62.100 -0.013 0.000 1.059 445 T CB 0.620 69.484 68.868 -0.008 0.000 0.991 445 T HN 0.604 nan 8.240 nan 0.000 0.531 446 N N 2.293 120.968 118.700 -0.041 0.000 2.060 446 N HA -0.085 4.924 4.740 0.449 0.000 0.195 446 N C -0.944 174.510 175.510 -0.093 0.000 1.028 446 N CA 1.490 54.498 53.050 -0.071 0.000 0.861 446 N CB -1.729 36.741 38.487 -0.029 0.000 1.029 446 N HN 0.579 nan 8.380 nan 0.000 0.428 447 P HA -0.057 nan 4.420 nan 0.000 0.218 447 P C 1.063 178.322 177.300 -0.069 0.000 1.149 447 P CA 1.145 64.208 63.100 -0.061 0.000 0.817 447 P CB 0.016 31.693 31.700 -0.038 0.000 0.785 448 E N -0.768 119.393 120.200 -0.065 0.000 2.152 448 E HA -0.086 4.533 4.350 0.449 0.000 0.192 448 E C 1.880 178.423 176.600 -0.094 0.000 0.983 448 E CA 0.810 57.177 56.400 -0.055 0.000 0.818 448 E CB -0.392 29.291 29.700 -0.028 0.000 0.758 448 E HN 0.055 nan 8.360 nan 0.000 0.467 449 V N 1.352 121.156 119.914 -0.182 0.000 2.307 449 V HA -0.247 4.142 4.120 0.449 0.000 0.245 449 V C 2.217 178.155 176.094 -0.261 0.000 1.045 449 V CA 1.451 63.538 62.300 -0.355 0.000 1.024 449 V CB -0.350 31.090 31.823 -0.639 0.000 0.651 449 V HN 0.253 nan 8.190 nan 0.000 0.449 450 I N -0.531 119.923 120.570 -0.194 0.000 2.226 450 I HA -0.252 4.187 4.170 0.449 0.000 0.245 450 I C 2.753 178.806 176.117 -0.107 0.000 1.100 450 I CA 1.433 62.644 61.300 -0.148 0.000 1.374 450 I CB -0.431 37.494 38.000 -0.125 0.000 1.057 450 I HN 0.314 nan 8.210 nan 0.000 0.413 451 Q N 0.886 120.632 119.800 -0.089 0.000 2.050 451 Q HA -0.199 4.411 4.340 0.449 0.000 0.202 451 Q C 1.929 177.886 176.000 -0.072 0.000 0.980 451 Q CA 1.677 57.437 55.803 -0.072 0.000 0.840 451 Q CB -0.330 28.375 28.738 -0.055 0.000 0.898 451 Q HN 0.596 nan 8.270 nan 0.000 0.424 452 N N -0.056 118.619 118.700 -0.041 0.000 2.120 452 N HA -0.123 4.886 4.740 0.449 0.000 0.188 452 N C 2.079 177.601 175.510 0.020 0.000 1.024 452 N CA 0.849 53.913 53.050 0.022 0.000 0.852 452 N CB -0.086 38.489 38.487 0.146 0.000 1.003 452 N HN 0.198 nan 8.380 nan 0.000 0.424 453 L N 1.491 122.720 121.223 0.010 0.000 2.042 453 L HA -0.165 4.444 4.340 0.449 0.000 0.210 453 L C 2.044 178.923 176.870 0.015 0.000 1.076 453 L CA 1.305 56.175 54.840 0.050 0.000 0.749 453 L CB -0.358 41.719 42.059 0.030 0.000 0.893 453 L HN 0.197 nan 8.230 nan 0.000 0.432 454 E N -0.214 119.962 120.200 -0.041 0.000 2.204 454 E HA -0.158 4.461 4.350 0.449 0.000 0.194 454 E C 2.159 178.714 176.600 -0.074 0.000 0.989 454 E CA 0.507 56.876 56.400 -0.051 0.000 0.824 454 E CB 0.021 29.683 29.700 -0.064 0.000 0.756 454 E HN 0.437 nan 8.360 nan 0.000 0.477 455 R N -0.477 119.939 120.500 -0.140 0.000 2.280 455 R HA -0.009 4.600 4.340 0.449 0.000 0.207 455 R C 1.328 177.510 176.300 -0.196 0.000 1.043 455 R CA 0.676 56.627 56.100 -0.248 0.000 1.006 455 R CB 0.254 30.236 30.300 -0.531 0.000 0.885 455 R HN 0.287 nan 8.270 nan 0.000 0.467 456 G N -0.723 108.041 108.800 -0.060 0.000 2.179 456 G HA2 -0.244 3.985 3.960 0.449 0.000 0.220 456 G HA3 -0.244 3.985 3.960 0.449 0.000 0.220 456 G C -0.174 174.848 174.900 0.204 0.000 0.990 456 G CA -0.461 44.675 45.100 0.060 0.000 0.646 456 G HN 0.122 nan 8.290 nan 0.000 0.517 457 Y N 1.311 121.645 120.300 0.057 0.000 2.379 457 Y HA 0.716 5.534 4.550 0.448 0.000 0.337 457 Y C 1.299 177.239 175.900 0.068 0.000 1.238 457 Y CA -0.759 57.379 58.100 0.062 0.000 1.405 457 Y CB 0.515 39.005 38.460 0.052 0.000 1.310 457 Y HN 0.116 nan 8.280 nan 0.000 0.569 458 R N 0.982 121.609 120.500 0.212 0.000 2.960 458 R HA 0.359 4.968 4.340 0.449 0.000 0.249 458 R C -0.434 175.868 176.300 0.003 0.000 1.192 458 R CA -1.574 54.559 56.100 0.055 0.000 1.035 458 R CB 1.066 31.400 30.300 0.056 0.000 1.234 458 R HN 0.781 nan 8.270 nan 0.000 0.493 459 M N 1.629 121.046 119.600 -0.305 0.000 2.260 459 M HA -0.007 4.743 4.480 0.449 0.000 0.348 459 M C -0.337 175.962 176.300 -0.002 0.000 1.342 459 M CA 0.143 55.235 55.300 -0.346 0.000 1.040 459 M CB 0.470 32.541 32.600 -0.882 0.000 1.810 459 M HN 0.165 nan 8.290 nan 0.000 0.453 460 V N 6.962 126.854 119.914 -0.035 0.000 2.720 460 V HA -0.072 4.317 4.120 0.449 0.000 0.307 460 V C 0.722 176.766 176.094 -0.084 0.000 1.071 460 V CA 0.324 62.596 62.300 -0.048 0.000 1.199 460 V CB -0.024 31.753 31.823 -0.078 0.000 0.900 460 V HN 0.826 nan 8.190 nan 0.000 0.494 461 R N 4.887 125.204 120.500 -0.305 0.000 2.614 461 R HA 0.016 4.626 4.340 0.449 0.000 0.335 461 R C -2.187 173.969 176.300 -0.240 0.000 0.859 461 R CA -0.860 54.905 56.100 -0.558 0.000 1.123 461 R CB -0.395 29.490 30.300 -0.691 0.000 0.887 461 R HN 0.531 nan 8.270 nan 0.000 0.407 462 P HA -0.044 nan 4.420 nan 0.000 0.269 462 P C -0.720 176.532 177.300 -0.081 0.000 1.215 462 P CA -0.030 63.026 63.100 -0.073 0.000 0.780 462 P CB 0.502 32.189 31.700 -0.022 0.000 0.898 463 D N 2.355 122.722 120.400 -0.055 0.000 2.488 463 D HA -0.030 4.880 4.640 0.449 0.000 0.238 463 D C 0.642 176.924 176.300 -0.031 0.000 1.138 463 D CA 0.685 54.659 54.000 -0.044 0.000 0.873 463 D CB -0.328 40.457 40.800 -0.025 0.000 1.183 463 D HN 0.352 nan 8.370 nan 0.000 0.458 464 N N 0.068 118.747 118.700 -0.035 0.000 2.747 464 N HA -0.209 4.800 4.740 0.449 0.000 0.249 464 N C -0.651 174.844 175.510 -0.025 0.000 1.107 464 N CA 0.334 53.370 53.050 -0.022 0.000 0.707 464 N CB -1.672 36.817 38.487 0.004 0.000 1.054 464 N HN 0.372 nan 8.380 nan 0.000 0.555 465 C N 1.781 121.055 119.300 -0.043 0.000 2.255 465 C HA 0.387 5.117 4.460 0.449 0.000 0.326 465 C C -1.822 173.147 174.990 -0.034 0.000 1.258 465 C CA -1.629 57.370 59.018 -0.031 0.000 1.676 465 C CB -0.094 27.630 27.740 -0.026 0.000 2.314 465 C HN 0.171 nan 8.230 nan 0.000 0.509 466 P HA 0.045 nan 4.420 nan 0.000 0.262 466 P C 0.581 177.865 177.300 -0.027 0.000 1.182 466 P CA 0.639 63.706 63.100 -0.055 0.000 0.761 466 P CB 0.546 32.193 31.700 -0.087 0.000 0.795 467 E N 2.946 123.125 120.200 -0.034 0.000 2.160 467 E HA -0.231 4.388 4.350 0.449 0.000 0.195 467 E C 1.285 177.905 176.600 0.034 0.000 0.991 467 E CA 1.665 58.078 56.400 0.021 0.000 0.810 467 E CB -0.228 29.471 29.700 -0.003 0.000 0.742 467 E HN 0.504 nan 8.360 nan 0.000 0.466 468 E N -0.510 119.642 120.200 -0.080 0.000 2.058 468 E HA -0.195 4.425 4.350 0.449 0.000 0.194 468 E C 1.954 178.594 176.600 0.067 0.000 0.997 468 E CA 1.193 57.519 56.400 -0.124 0.000 0.801 468 E CB -0.216 29.114 29.700 -0.617 0.000 0.746 468 E HN 0.205 nan 8.360 nan 0.000 0.450 469 L N 0.141 121.392 121.223 0.046 0.000 2.046 469 L HA -0.191 4.419 4.340 0.449 0.000 0.208 469 L C 2.188 179.094 176.870 0.060 0.000 1.077 469 L CA 1.680 56.606 54.840 0.143 0.000 0.747 469 L CB -0.620 41.490 42.059 0.085 0.000 0.896 469 L HN 0.172 nan 8.230 nan 0.000 0.432 470 Y N -0.331 119.937 120.300 -0.053 0.000 2.224 470 Y HA -0.242 4.577 4.550 0.448 0.000 0.289 470 Y C 2.447 178.288 175.900 -0.098 0.000 1.146 470 Y CA 1.723 59.774 58.100 -0.082 0.000 1.182 470 Y CB -0.090 38.345 38.460 -0.042 0.000 0.983 470 Y HN 0.292 nan 8.280 nan 0.000 0.524 471 Q N -0.453 119.315 119.800 -0.053 0.000 2.297 471 Q HA -0.093 4.516 4.340 0.449 0.000 0.204 471 Q C 2.201 178.112 176.000 -0.149 0.000 0.962 471 Q CA 0.866 56.602 55.803 -0.111 0.000 0.879 471 Q CB -0.343 28.408 28.738 0.022 0.000 0.947 471 Q HN 0.513 nan 8.270 nan 0.000 0.462 472 L N -0.284 120.875 121.223 -0.106 0.000 2.127 472 L HA -0.006 4.604 4.340 0.449 0.000 0.203 472 L C 2.039 178.697 176.870 -0.353 0.000 1.080 472 L CA 1.269 56.038 54.840 -0.118 0.000 0.768 472 L CB -0.314 41.752 42.059 0.012 0.000 0.924 472 L HN 0.107 nan 8.230 nan 0.000 0.444 473 M N -0.996 118.270 119.600 -0.556 0.000 2.108 473 M HA -0.235 4.515 4.480 0.449 0.000 0.261 473 M C 2.325 177.769 176.300 -1.427 0.000 1.066 473 M CA 1.754 56.373 55.300 -1.136 0.000 1.107 473 M CB -0.484 31.332 32.600 -1.306 0.000 1.356 473 M HN 0.160 nan 8.290 nan 0.000 0.406 474 R N 0.448 120.407 120.500 -0.901 0.000 2.081 474 R HA -0.077 4.532 4.340 0.449 0.000 0.235 474 R C 2.199 178.287 176.300 -0.354 0.000 1.131 474 R CA 1.222 57.014 56.100 -0.513 0.000 0.960 474 R CB -0.658 29.428 30.300 -0.356 0.000 0.856 474 R HN 0.405 nan 8.270 nan 0.000 0.436 475 L N 0.070 121.106 121.223 -0.313 0.000 2.081 475 L HA -0.278 4.331 4.340 0.449 0.000 0.212 475 L C 2.560 179.280 176.870 -0.249 0.000 1.080 475 L CA 1.135 55.849 54.840 -0.210 0.000 0.754 475 L CB -0.553 41.419 42.059 -0.144 0.000 0.893 475 L HN 0.356 nan 8.230 nan 0.000 0.433 476 C N -1.274 117.772 119.300 -0.423 0.000 2.432 476 C HA -0.150 4.579 4.460 0.449 0.000 0.280 476 C C 1.941 176.691 174.990 -0.399 0.000 1.353 476 C CA 0.098 58.861 59.018 -0.426 0.000 1.766 476 C CB -0.919 26.461 27.740 -0.600 0.000 1.924 476 C HN 0.652 nan 8.230 nan 0.000 0.509 477 W N 1.331 122.311 121.300 -0.534 0.000 3.325 477 W HA 0.299 5.227 4.660 0.447 0.000 0.370 477 W C 0.761 177.077 176.519 -0.338 0.000 1.169 477 W CA -0.967 55.799 57.345 -0.965 0.000 1.874 477 W CB -0.916 27.919 29.460 -1.042 0.000 1.076 477 W HN 0.345 nan 8.180 nan 0.000 0.684 478 K N 0.976 121.411 120.400 0.058 0.000 2.469 478 K HA -0.101 4.489 4.320 0.449 0.000 0.274 478 K C 1.330 178.091 176.600 0.269 0.000 0.983 478 K CA 0.264 56.627 56.287 0.127 0.000 0.974 478 K CB 1.082 33.613 32.500 0.053 0.000 0.913 478 K HN -0.143 nan 8.250 nan 0.000 0.493 479 E N 2.877 123.203 120.200 0.210 0.000 2.031 479 E HA -0.168 4.451 4.350 0.449 0.000 0.193 479 E C -0.216 176.482 176.600 0.163 0.000 0.994 479 E CA 1.545 58.069 56.400 0.207 0.000 0.800 479 E CB 0.278 30.056 29.700 0.130 0.000 0.752 479 E HN 0.320 nan 8.360 nan 0.000 0.447 480 R N 0.580 121.148 120.500 0.114 0.000 2.234 480 R HA 0.146 4.755 4.340 0.449 0.000 0.324 480 R C -1.898 174.454 176.300 0.087 0.000 1.054 480 R CA -1.553 54.597 56.100 0.083 0.000 0.912 480 R CB 0.737 31.067 30.300 0.050 0.000 1.030 480 R HN 0.145 nan 8.270 nan 0.000 0.455 481 P HA -0.299 nan 4.420 nan 0.000 0.217 481 P C 1.075 178.402 177.300 0.044 0.000 1.158 481 P CA 1.468 64.616 63.100 0.080 0.000 0.887 481 P CB 0.163 31.898 31.700 0.058 0.000 0.792 482 E N -0.771 119.444 120.200 0.026 0.000 2.409 482 E HA -0.183 4.436 4.350 0.449 0.000 0.198 482 E C 0.810 177.400 176.600 -0.015 0.000 1.024 482 E CA 1.161 57.562 56.400 0.002 0.000 0.861 482 E CB -0.864 28.836 29.700 -0.001 0.000 0.788 482 E HN 0.270 nan 8.360 nan 0.000 0.521 483 D N 1.035 121.433 120.400 -0.005 0.000 2.289 483 D HA 0.034 4.943 4.640 0.449 0.000 0.207 483 D C 0.377 176.646 176.300 -0.052 0.000 0.966 483 D CA 0.230 54.215 54.000 -0.026 0.000 0.868 483 D CB 0.079 40.876 40.800 -0.004 0.000 0.943 483 D HN 0.168 nan 8.370 nan 0.000 0.514 484 R N 1.811 122.293 120.500 -0.031 0.000 2.543 484 R HA 0.195 4.804 4.340 0.449 0.000 0.277 484 R C -2.107 174.118 176.300 -0.124 0.000 1.074 484 R CA -1.110 54.952 56.100 -0.063 0.000 1.076 484 R CB 0.143 30.438 30.300 -0.007 0.000 0.993 484 R HN 0.057 nan 8.270 nan 0.000 0.459 485 P HA -0.010 nan 4.420 nan 0.000 0.274 485 P C -0.261 176.923 177.300 -0.194 0.000 1.246 485 P CA -0.343 62.631 63.100 -0.210 0.000 0.795 485 P CB 0.546 32.149 31.700 -0.162 0.000 1.006 486 T N -2.039 112.439 114.554 -0.127 0.000 2.788 486 T HA 0.183 4.802 4.350 0.449 0.000 0.287 486 T C 1.008 175.627 174.700 -0.135 0.000 1.007 486 T CA -0.089 61.954 62.100 -0.095 0.000 1.005 486 T CB -0.130 68.742 68.868 0.005 0.000 1.012 486 T HN 0.121 nan 8.240 nan 0.000 0.530 487 F N 0.191 120.103 119.950 -0.064 0.000 2.325 487 F HA 0.095 4.893 4.527 0.451 0.000 0.299 487 F C 2.347 178.076 175.800 -0.119 0.000 1.090 487 F CA 1.044 58.951 58.000 -0.155 0.000 1.392 487 F CB -0.501 38.390 39.000 -0.182 0.000 1.053 487 F HN 0.690 nan 8.300 nan 0.000 0.521 488 D N -0.883 119.587 120.400 0.116 0.000 2.117 488 D HA -0.269 4.640 4.640 0.449 0.000 0.198 488 D C 2.156 178.480 176.300 0.039 0.000 0.982 488 D CA 1.221 55.259 54.000 0.063 0.000 0.828 488 D CB -0.388 40.451 40.800 0.065 0.000 0.967 488 D HN 0.346 nan 8.370 nan 0.000 0.464 489 Y N 0.797 121.061 120.300 -0.061 0.000 2.145 489 Y HA -0.122 4.697 4.550 0.448 0.000 0.286 489 Y C 2.138 177.969 175.900 -0.116 0.000 1.145 489 Y CA 1.548 59.597 58.100 -0.085 0.000 1.148 489 Y CB -0.414 37.989 38.460 -0.096 0.000 0.981 489 Y HN -0.010 nan 8.280 nan 0.000 0.507 490 L N 0.142 121.317 121.223 -0.080 0.000 2.042 490 L HA -0.275 4.334 4.340 0.449 0.000 0.210 490 L C 2.828 179.574 176.870 -0.207 0.000 1.076 490 L CA 1.885 56.620 54.840 -0.175 0.000 0.749 490 L CB -0.610 41.340 42.059 -0.182 0.000 0.893 490 L HN 0.223 nan 8.230 nan 0.000 0.432 491 R N 0.278 120.693 120.500 -0.141 0.000 2.070 491 R HA -0.198 4.412 4.340 0.449 0.000 0.232 491 R C 2.602 178.815 176.300 -0.146 0.000 1.138 491 R CA 2.120 58.158 56.100 -0.104 0.000 0.936 491 R CB -0.329 29.939 30.300 -0.053 0.000 0.839 491 R HN 0.467 nan 8.270 nan 0.000 0.429 492 S N -0.121 115.471 115.700 -0.180 0.000 2.383 492 S HA -0.105 4.635 4.470 0.449 0.000 0.229 492 S C 2.112 176.537 174.600 -0.293 0.000 1.030 492 S CA 1.497 59.584 58.200 -0.189 0.000 1.002 492 S CB -0.606 62.493 63.200 -0.168 0.000 0.829 492 S HN 0.199 nan 8.310 nan 0.000 0.467 493 V N 2.015 121.631 119.914 -0.496 0.000 2.358 493 V HA -0.063 4.326 4.120 0.449 0.000 0.246 493 V C 2.545 178.194 176.094 -0.743 0.000 1.047 493 V CA 1.705 63.600 62.300 -0.676 0.000 1.035 493 V CB -0.811 30.484 31.823 -0.880 0.000 0.658 493 V HN 0.456 nan 8.190 nan 0.000 0.452 494 L N -0.404 120.524 121.223 -0.490 0.000 2.191 494 L HA -0.176 4.434 4.340 0.449 0.000 0.212 494 L C 2.477 179.334 176.870 -0.022 0.000 1.103 494 L CA 1.430 56.112 54.840 -0.263 0.000 0.769 494 L CB -0.455 41.565 42.059 -0.066 0.000 0.908 494 L HN 0.408 nan 8.230 nan 0.000 0.438 495 E N -0.350 119.834 120.200 -0.028 0.000 2.112 495 E HA -0.174 4.445 4.350 0.449 0.000 0.190 495 E C 1.626 178.301 176.600 0.125 0.000 0.979 495 E CA 0.848 57.319 56.400 0.118 0.000 0.814 495 E CB 0.073 29.815 29.700 0.070 0.000 0.762 495 E HN 0.423 nan 8.360 nan 0.000 0.460 496 D N 0.318 120.736 120.400 0.031 0.000 2.117 496 D HA -0.148 4.761 4.640 0.449 0.000 0.197 496 D C 1.650 178.097 176.300 0.246 0.000 0.987 496 D CA 0.861 54.912 54.000 0.086 0.000 0.829 496 D CB -0.158 40.669 40.800 0.045 0.000 0.961 496 D HN 0.094 nan 8.370 nan 0.000 0.460 497 F N 0.286 120.258 119.950 0.036 0.000 2.134 497 F HA -0.110 4.686 4.527 0.449 0.000 0.299 497 F C 2.192 178.051 175.800 0.098 0.000 1.097 497 F CA 0.215 58.245 58.000 0.051 0.000 1.264 497 F CB -1.170 37.862 39.000 0.053 0.000 1.001 497 F HN -0.043 nan 8.300 nan 0.000 0.479 498 F N 1.404 121.468 119.950 0.190 0.000 2.128 498 F HA -0.127 4.670 4.527 0.451 0.000 0.295 498 F C 2.589 178.429 175.800 0.067 0.000 1.100 498 F CA 2.008 60.071 58.000 0.103 0.000 1.260 498 F CB -1.145 37.901 39.000 0.075 0.000 1.009 498 F HN -0.017 nan 8.300 nan 0.000 0.476 499 T N -1.501 112.840 114.554 -0.354 0.000 3.072 499 T HA 0.122 4.741 4.350 0.449 0.000 0.266 499 T C 1.947 176.518 174.700 -0.215 0.000 1.127 499 T CA 0.701 62.535 62.100 -0.442 0.000 1.107 499 T CB -0.775 67.951 68.868 -0.237 0.000 0.910 499 T HN 0.281 nan 8.240 nan 0.000 0.513 500 A N 1.531 124.297 122.820 -0.090 0.000 2.072 500 A HA 0.230 4.819 4.320 0.449 0.000 0.216 500 A C 2.161 179.710 177.584 -0.057 0.000 1.156 500 A CA 1.281 53.291 52.037 -0.045 0.000 0.701 500 A CB -0.616 18.389 19.000 0.009 0.000 0.816 500 A HN 0.729 nan 8.150 nan 0.000 0.458 501 T N -4.019 110.500 114.554 -0.058 0.000 1.938 501 T HA 0.683 5.302 4.350 0.449 0.000 0.190 501 T C 0.284 174.953 174.700 -0.052 0.000 0.738 501 T CA 1.128 63.209 62.100 -0.032 0.000 1.390 501 T CB 0.325 69.205 68.868 0.021 0.000 3.294 501 T HN 1.201 nan 8.240 nan 0.000 0.416 502 E N 0.000 120.203 120.200 0.005 0.000 2.725 502 E HA 0.000 4.619 4.350 0.449 0.000 0.291 502 E CA 0.000 nan 56.400 nan 0.000 0.976 502 E CB 0.000 nan 29.700 nan 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440