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 3mdc_1_A DATA FIRST_RESID 254 DATA SEQUENCE LHITEKLEVL AKAYSVQGDK WRALGYAKAI NALKSFHKPV TSYQEACSIP DATA SEQUENCE GIGKRMAEKI IEILESGHLR KLDHISESVP VLELFSNIWG AGTKTAQMWY DATA SEQUENCE QQGFRSLEDI RSQASLTTQQ AIGLKHYSDF LERMPREEAT EIEQTVQKAA DATA SEQUENCE QAFNSGLLCV ACGSYRRGKA TCGDVDVLIT HPDGRSHRGI FSRLLDSLRQ DATA SEQUENCE EGFLTDDLVS QEENGQQQKY LGVCRLPGPG RRHRRLDIIV VPYSEFACAL DATA SEQUENCE LYFTGSAHFN RSMRALAKTK GMSLSEHALS TAXXXXXXXX XXGPGRVLPT DATA SEQUENCE PTEKDVFRLL GLPYREPAER DW 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 254 L HA 0.000 nan 4.340 nan 0.000 0.249 254 L C 0.000 176.878 176.870 0.014 0.000 1.165 254 L CA 0.000 54.847 54.840 0.012 0.000 0.813 254 L CB 0.000 42.065 42.059 0.010 0.000 0.961 255 H N -2.463 116.615 119.070 0.014 0.000 1.452 255 H HA 0.171 4.748 4.556 0.035 0.000 0.090 255 H C 2.872 178.209 175.328 0.015 0.000 0.629 255 H CA 3.578 59.636 56.048 0.016 0.000 1.901 255 H CB -2.117 27.656 29.762 0.018 0.000 2.257 255 H HN 2.760 nan 8.280 nan 0.000 0.961 256 I N 0.267 120.846 120.570 0.016 0.000 2.227 256 I HA -0.155 4.036 4.170 0.035 0.000 0.250 256 I C 3.364 179.492 176.117 0.018 0.000 1.087 256 I CA 4.948 66.257 61.300 0.015 0.000 1.352 256 I CB -2.379 35.627 38.000 0.011 0.000 1.043 256 I HN 1.985 nan 8.210 nan 0.000 0.425 257 T N 0.324 114.888 114.554 0.017 0.000 2.833 257 T HA -0.276 4.095 4.350 0.035 0.000 0.269 257 T C 1.895 176.610 174.700 0.025 0.000 1.054 257 T CA 1.979 64.092 62.100 0.022 0.000 1.135 257 T CB -0.713 68.165 68.868 0.016 0.000 0.869 257 T HN 0.896 nan 8.240 nan 0.000 0.466 258 E N 0.624 120.835 120.200 0.018 0.000 2.204 258 E HA -0.154 4.217 4.350 0.035 0.000 0.194 258 E C 2.081 178.688 176.600 0.011 0.000 0.989 258 E CA 0.934 57.343 56.400 0.014 0.000 0.824 258 E CB -0.199 29.506 29.700 0.010 0.000 0.756 258 E HN 0.545 nan 8.360 nan 0.000 0.477 259 K N 0.496 120.903 120.400 0.012 0.000 2.166 259 K HA 0.133 4.474 4.320 0.035 0.000 0.201 259 K C 2.260 178.880 176.600 0.033 0.000 1.052 259 K CA 0.403 56.692 56.287 0.002 0.000 0.969 259 K CB 0.085 32.575 32.500 -0.017 0.000 0.761 259 K HN 0.103 nan 8.250 nan 0.000 0.459 260 L N 1.189 122.454 121.223 0.070 0.000 2.191 260 L HA -0.164 4.197 4.340 0.035 0.000 0.212 260 L C 2.437 179.392 176.870 0.142 0.000 1.103 260 L CA 1.171 56.105 54.840 0.156 0.000 0.769 260 L CB -0.232 41.917 42.059 0.149 0.000 0.908 260 L HN 0.275 nan 8.230 nan 0.000 0.438 261 E N 0.214 120.457 120.200 0.072 0.000 2.072 261 E HA -0.177 4.194 4.350 0.035 0.000 0.190 261 E C 2.205 178.810 176.600 0.008 0.000 0.982 261 E CA 1.407 57.836 56.400 0.048 0.000 0.803 261 E CB 0.130 29.848 29.700 0.029 0.000 0.755 261 E HN 0.366 nan 8.360 nan 0.000 0.453 262 V N -0.549 119.358 119.914 -0.013 0.000 2.407 262 V HA -0.210 3.931 4.120 0.035 0.000 0.248 262 V C 2.219 178.251 176.094 -0.103 0.000 1.055 262 V CA 1.440 63.709 62.300 -0.052 0.000 1.049 262 V CB -0.673 31.118 31.823 -0.053 0.000 0.662 262 V HN 0.260 nan 8.190 nan 0.000 0.455 263 L N 0.426 121.588 121.223 -0.101 0.000 2.017 263 L HA -0.088 4.273 4.340 0.035 0.000 0.208 263 L C 3.054 179.774 176.870 -0.251 0.000 1.073 263 L CA 1.863 56.569 54.840 -0.224 0.000 0.745 263 L CB -0.842 41.138 42.059 -0.133 0.000 0.894 263 L HN 0.465 nan 8.230 nan 0.000 0.432 264 A N -0.279 122.471 122.820 -0.115 0.000 1.908 264 A HA -0.281 4.060 4.320 0.035 0.000 0.218 264 A C 2.357 179.928 177.584 -0.022 0.000 1.181 264 A CA 2.066 54.082 52.037 -0.035 0.000 0.627 264 A CB -0.434 18.624 19.000 0.096 0.000 0.818 264 A HN 0.331 nan 8.150 nan 0.000 0.445 265 K N -0.592 119.778 120.400 -0.051 0.000 2.103 265 K HA 0.013 4.354 4.320 0.035 0.000 0.204 265 K C 2.210 178.752 176.600 -0.097 0.000 1.052 265 K CA 0.938 57.193 56.287 -0.054 0.000 0.945 265 K CB -0.294 32.179 32.500 -0.046 0.000 0.722 265 K HN 0.376 nan 8.250 nan 0.000 0.443 266 A N 0.500 123.213 122.820 -0.178 0.000 1.883 266 A HA -0.202 4.139 4.320 0.035 0.000 0.217 266 A C 1.898 179.328 177.584 -0.257 0.000 1.186 266 A CA 1.506 53.387 52.037 -0.260 0.000 0.624 266 A CB -0.908 17.859 19.000 -0.388 0.000 0.822 266 A HN 0.382 nan 8.150 nan 0.000 0.444 267 Y N -0.157 120.043 120.300 -0.167 0.000 2.181 267 Y HA -0.137 4.432 4.550 0.032 0.000 0.288 267 Y C 3.183 179.008 175.900 -0.125 0.000 1.146 267 Y CA 1.151 59.157 58.100 -0.157 0.000 1.164 267 Y CB -0.846 37.486 38.460 -0.214 0.000 0.982 267 Y HN 0.341 nan 8.280 nan 0.000 0.515 268 S N -0.232 115.491 115.700 0.039 0.000 2.353 268 S HA -0.178 4.313 4.470 0.035 0.000 0.222 268 S C 2.322 176.896 174.600 -0.043 0.000 1.035 268 S CA 1.707 59.897 58.200 -0.016 0.000 1.025 268 S CB -0.896 62.291 63.200 -0.020 0.000 0.902 268 S HN 0.358 nan 8.310 nan 0.000 0.440 269 V N 0.203 120.086 119.914 -0.052 0.000 2.626 269 V HA -0.045 4.096 4.120 0.035 0.000 0.252 269 V C 1.716 177.772 176.094 -0.063 0.000 1.067 269 V CA 1.823 64.089 62.300 -0.057 0.000 1.081 269 V CB -0.928 30.857 31.823 -0.063 0.000 0.686 269 V HN 0.549 nan 8.190 nan 0.000 0.468 270 Q N 0.829 120.589 119.800 -0.066 0.000 2.403 270 Q HA 0.337 4.698 4.340 0.035 0.000 0.203 270 Q C 1.653 177.628 176.000 -0.043 0.000 0.932 270 Q CA 0.570 56.337 55.803 -0.061 0.000 0.945 270 Q CB 0.513 29.209 28.738 -0.069 0.000 1.045 270 Q HN 0.944 nan 8.270 nan 0.000 0.511 271 G N 1.681 110.451 108.800 -0.051 0.000 2.157 271 G HA2 -0.211 3.770 3.960 0.035 0.000 0.239 271 G HA3 -0.211 3.770 3.960 0.035 0.000 0.239 271 G C -0.150 174.696 174.900 -0.091 0.000 0.982 271 G CA 0.061 45.113 45.100 -0.079 0.000 0.650 271 G HN 0.332 nan 8.290 nan 0.000 0.527 272 D N 1.124 121.502 120.400 -0.037 0.000 2.619 272 D HA 0.276 4.937 4.640 0.035 0.000 0.224 272 D C 1.825 178.061 176.300 -0.108 0.000 1.133 272 D CA 0.149 54.125 54.000 -0.040 0.000 1.017 272 D CB -0.065 40.772 40.800 0.062 0.000 1.077 272 D HN 0.664 nan 8.370 nan 0.000 0.503 273 K N 0.312 120.549 120.400 -0.271 0.000 2.155 273 K HA -0.097 4.245 4.320 0.035 0.000 0.203 273 K C 1.624 178.071 176.600 -0.254 0.000 1.052 273 K CA 0.651 56.731 56.287 -0.346 0.000 0.948 273 K CB -0.237 31.928 32.500 -0.558 0.000 0.728 273 K HN 0.292 nan 8.250 nan 0.000 0.448 274 W N 1.527 122.819 121.300 -0.015 0.000 2.381 274 W HA 0.048 4.730 4.660 0.038 0.000 0.301 274 W C 2.667 179.169 176.519 -0.028 0.000 1.205 274 W CA 0.374 57.708 57.345 -0.017 0.000 1.285 274 W CB -0.039 29.408 29.460 -0.022 0.000 1.133 274 W HN 0.059 nan 8.180 nan 0.000 0.521 275 R N 0.883 121.459 120.500 0.127 0.000 2.092 275 R HA -0.104 4.257 4.340 0.035 0.000 0.231 275 R C 2.283 178.610 176.300 0.045 0.000 1.119 275 R CA 1.528 57.627 56.100 -0.002 0.000 0.970 275 R CB -0.532 29.589 30.300 -0.299 0.000 0.864 275 R HN 0.112 nan 8.270 nan 0.000 0.440 276 A N 1.190 124.013 122.820 0.005 0.000 1.908 276 A HA -0.181 4.160 4.320 0.035 0.000 0.218 276 A C 2.000 179.663 177.584 0.132 0.000 1.181 276 A CA 1.204 53.283 52.037 0.071 0.000 0.627 276 A CB -0.612 18.411 19.000 0.038 0.000 0.818 276 A HN 0.365 nan 8.150 nan 0.000 0.445 277 L N 0.164 121.466 121.223 0.131 0.000 1.989 277 L HA -0.092 4.269 4.340 0.035 0.000 0.211 277 L C 2.504 179.457 176.870 0.139 0.000 1.071 277 L CA 2.430 57.363 54.840 0.156 0.000 0.749 277 L CB -1.239 40.979 42.059 0.265 0.000 0.890 277 L HN 0.333 nan 8.230 nan 0.000 0.431 278 G N -1.963 106.923 108.800 0.143 0.000 2.469 278 G HA2 -0.347 3.634 3.960 0.035 0.000 0.219 278 G HA3 -0.347 3.634 3.960 0.035 0.000 0.219 278 G C 1.448 176.372 174.900 0.039 0.000 1.150 278 G CA 1.167 46.307 45.100 0.068 0.000 0.763 278 G HN 0.463 nan 8.290 nan 0.000 0.561 279 Y N 1.279 121.572 120.300 -0.011 0.000 2.200 279 Y HA 0.063 4.635 4.550 0.037 0.000 0.290 279 Y C 3.141 179.040 175.900 -0.001 0.000 1.137 279 Y CA 0.759 58.860 58.100 0.001 0.000 1.163 279 Y CB -0.474 38.010 38.460 0.039 0.000 0.988 279 Y HN 0.272 nan 8.280 nan 0.000 0.518 280 A N 0.382 123.294 122.820 0.152 0.000 1.859 280 A HA -0.274 4.067 4.320 0.035 0.000 0.217 280 A C 2.188 179.777 177.584 0.007 0.000 1.198 280 A CA 2.283 54.356 52.037 0.060 0.000 0.629 280 A CB -0.636 18.383 19.000 0.033 0.000 0.830 280 A HN 0.427 nan 8.150 nan 0.000 0.446 281 K N -0.454 119.950 120.400 0.006 0.000 2.097 281 K HA -0.011 4.330 4.320 0.035 0.000 0.206 281 K C 2.235 178.809 176.600 -0.042 0.000 1.049 281 K CA 1.036 57.314 56.287 -0.015 0.000 0.933 281 K CB -0.309 32.196 32.500 0.010 0.000 0.717 281 K HN 0.458 nan 8.250 nan 0.000 0.442 282 A N 1.251 124.032 122.820 -0.066 0.000 1.969 282 A HA -0.116 4.225 4.320 0.035 0.000 0.218 282 A C 2.061 179.599 177.584 -0.078 0.000 1.169 282 A CA 1.167 53.139 52.037 -0.107 0.000 0.635 282 A CB -0.484 18.404 19.000 -0.188 0.000 0.810 282 A HN 0.170 nan 8.150 nan 0.000 0.445 283 I N -0.210 120.338 120.570 -0.038 0.000 2.353 283 I HA -0.205 3.986 4.170 0.035 0.000 0.248 283 I C 2.461 178.563 176.117 -0.023 0.000 1.119 283 I CA 1.261 62.553 61.300 -0.014 0.000 1.417 283 I CB -0.365 37.649 38.000 0.023 0.000 1.078 283 I HN 0.388 nan 8.210 nan 0.000 0.421 284 N N 1.828 120.508 118.700 -0.033 0.000 2.043 284 N HA -0.183 4.578 4.740 0.035 0.000 0.193 284 N C 1.876 177.365 175.510 -0.034 0.000 1.037 284 N CA 2.148 55.174 53.050 -0.040 0.000 0.851 284 N CB -0.213 38.241 38.487 -0.054 0.000 1.027 284 N HN 0.305 nan 8.380 nan 0.000 0.422 285 A N 0.723 123.516 122.820 -0.045 0.000 1.940 285 A HA -0.073 4.268 4.320 0.035 0.000 0.219 285 A C 2.411 179.971 177.584 -0.040 0.000 1.176 285 A CA 1.094 53.100 52.037 -0.052 0.000 0.631 285 A CB -0.798 18.148 19.000 -0.089 0.000 0.814 285 A HN 0.407 nan 8.150 nan 0.000 0.446 286 L N -1.275 119.921 121.223 -0.045 0.000 2.552 286 L HA -0.069 4.292 4.340 0.035 0.000 0.227 286 L C 2.969 179.851 176.870 0.020 0.000 1.146 286 L CA 0.994 55.821 54.840 -0.020 0.000 0.858 286 L CB -0.280 41.757 42.059 -0.037 0.000 0.969 286 L HN 0.534 nan 8.230 nan 0.000 0.451 287 K N -0.312 120.094 120.400 0.010 0.000 2.211 287 K HA 0.009 4.350 4.320 0.035 0.000 0.201 287 K C 1.750 178.363 176.600 0.021 0.000 1.052 287 K CA 1.225 57.519 56.287 0.011 0.000 0.973 287 K CB -0.382 32.115 32.500 -0.006 0.000 0.766 287 K HN 0.428 nan 8.250 nan 0.000 0.466 288 S N -0.388 115.332 115.700 0.033 0.000 2.602 288 S HA 0.379 4.870 4.470 0.035 0.000 0.240 288 S C -0.082 174.577 174.600 0.099 0.000 0.992 288 S CA -0.696 57.528 58.200 0.040 0.000 0.971 288 S CB -0.572 62.634 63.200 0.010 0.000 0.855 288 S HN 0.335 nan 8.310 nan 0.000 0.481 289 F N 4.972 124.872 119.950 -0.084 0.000 2.467 289 F HA 0.310 4.858 4.527 0.035 0.000 0.362 289 F C 1.528 177.229 175.800 -0.165 0.000 1.090 289 F CA -1.608 56.297 58.000 -0.158 0.000 1.202 289 F CB 0.541 39.419 39.000 -0.203 0.000 1.113 289 F HN 0.341 nan 8.300 nan 0.000 0.541 290 H N 2.306 121.063 119.070 -0.522 0.000 2.557 290 H HA 0.020 4.597 4.556 0.035 0.000 0.287 290 H C 0.065 175.148 175.328 -0.409 0.000 1.043 290 H CA 1.146 56.950 56.048 -0.407 0.000 1.226 290 H CB -0.199 29.342 29.762 -0.368 0.000 1.361 290 H HN 0.473 nan 8.280 nan 0.000 0.592 291 K N -0.181 119.805 120.400 -0.690 0.000 2.587 291 K HA 0.304 4.645 4.320 0.035 0.000 0.276 291 K C -3.308 173.211 176.600 -0.135 0.000 0.956 291 K CA -2.230 53.861 56.287 -0.326 0.000 0.857 291 K CB 1.559 33.908 32.500 -0.252 0.000 1.431 291 K HN -0.138 nan 8.250 nan 0.000 0.420 292 P HA 0.017 nan 4.420 nan 0.000 0.259 292 P C -0.437 176.922 177.300 0.097 0.000 1.211 292 P CA -0.297 62.831 63.100 0.047 0.000 0.810 292 P CB 0.348 32.065 31.700 0.029 0.000 0.815 293 V N 2.870 122.884 119.914 0.166 0.000 3.061 293 V HA 0.164 4.305 4.120 0.035 0.000 0.306 293 V C 1.723 177.865 176.094 0.081 0.000 1.118 293 V CA 1.973 64.363 62.300 0.149 0.000 1.231 293 V CB -0.457 31.394 31.823 0.046 0.000 0.956 293 V HN 0.777 nan 8.190 nan 0.000 0.499 294 T N -0.096 114.502 114.554 0.073 0.000 3.252 294 T HA 0.633 5.004 4.350 0.035 0.000 0.295 294 T C 0.420 175.155 174.700 0.058 0.000 0.897 294 T CA 0.693 62.828 62.100 0.058 0.000 0.905 294 T CB -0.113 68.789 68.868 0.057 0.000 1.202 294 T HN 1.140 nan 8.240 nan 0.000 0.592 295 S N -0.708 115.026 115.700 0.057 0.000 2.546 295 S HA 0.620 5.111 4.470 0.035 0.000 0.274 295 S C 0.369 175.013 174.600 0.073 0.000 1.121 295 S CA -0.591 57.653 58.200 0.074 0.000 0.887 295 S CB 0.720 63.964 63.200 0.072 0.000 1.094 295 S HN 0.317 nan 8.310 nan 0.000 0.474 296 Y N 1.620 121.912 120.300 -0.012 0.000 2.114 296 Y HA -0.184 4.386 4.550 0.035 0.000 0.282 296 Y C 3.027 178.906 175.900 -0.034 0.000 1.165 296 Y CA 3.990 62.074 58.100 -0.025 0.000 1.148 296 Y CB -0.599 37.850 38.460 -0.018 0.000 0.972 296 Y HN 0.848 nan 8.280 nan 0.000 0.504 297 Q N 0.611 120.478 119.800 0.111 0.000 2.096 297 Q HA -0.275 4.086 4.340 0.035 0.000 0.204 297 Q C 2.199 178.160 176.000 -0.065 0.000 0.982 297 Q CA 2.080 57.898 55.803 0.025 0.000 0.850 297 Q CB -1.110 27.671 28.738 0.073 0.000 0.901 297 Q HN 0.789 nan 8.270 nan 0.000 0.422 298 E N -0.478 119.697 120.200 -0.041 0.000 2.038 298 E HA -0.093 4.278 4.350 0.035 0.000 0.195 298 E C 2.322 178.793 176.600 -0.215 0.000 1.000 298 E CA 1.216 57.577 56.400 -0.065 0.000 0.803 298 E CB -0.314 29.397 29.700 0.018 0.000 0.750 298 E HN 0.648 nan 8.360 nan 0.000 0.448 299 A N 0.648 123.326 122.820 -0.237 0.000 1.873 299 A HA -0.262 4.079 4.320 0.035 0.000 0.218 299 A C 2.545 179.919 177.584 -0.351 0.000 1.193 299 A CA 1.769 53.612 52.037 -0.323 0.000 0.629 299 A CB -1.194 17.640 19.000 -0.277 0.000 0.826 299 A HN 0.590 nan 8.150 nan 0.000 0.447 300 C N 0.268 119.345 119.300 -0.371 0.000 2.403 300 C HA -0.098 4.383 4.460 0.035 0.000 0.279 300 C C 3.193 178.045 174.990 -0.231 0.000 1.269 300 C CA 1.406 60.226 59.018 -0.329 0.000 1.774 300 C CB -1.550 25.972 27.740 -0.364 0.000 1.993 300 C HN 0.798 nan 8.230 nan 0.000 0.496 301 S N 0.174 115.748 115.700 -0.211 0.000 2.603 301 S HA 0.106 4.597 4.470 0.035 0.000 0.229 301 S C 0.344 174.832 174.600 -0.186 0.000 0.972 301 S CA 0.466 58.574 58.200 -0.153 0.000 0.935 301 S CB -0.726 62.415 63.200 -0.099 0.000 0.769 301 S HN 0.640 nan 8.310 nan 0.000 0.536 302 I N 2.635 123.040 120.570 -0.275 0.000 2.342 302 I HA 0.340 4.531 4.170 0.035 0.000 0.291 302 I C -2.600 173.402 176.117 -0.192 0.000 1.010 302 I CA -2.795 58.326 61.300 -0.298 0.000 1.308 302 I CB 0.961 38.677 38.000 -0.473 0.000 1.400 302 I HN -0.097 nan 8.210 nan 0.000 0.488 303 P HA 0.087 nan 4.420 nan 0.000 0.261 303 P C 0.789 178.032 177.300 -0.096 0.000 1.203 303 P CA 0.594 63.640 63.100 -0.090 0.000 0.767 303 P CB 0.534 32.202 31.700 -0.053 0.000 0.785 304 G N 2.983 111.725 108.800 -0.096 0.000 2.192 304 G HA2 -0.169 3.812 3.960 0.035 0.000 0.193 304 G HA3 -0.169 3.812 3.960 0.035 0.000 0.193 304 G C -0.045 174.776 174.900 -0.132 0.000 0.999 304 G CA -0.517 44.526 45.100 -0.095 0.000 0.659 304 G HN 0.492 nan 8.290 nan 0.000 0.503 305 I N 1.770 122.245 120.570 -0.159 0.000 2.476 305 I HA 0.546 4.737 4.170 0.035 0.000 0.281 305 I C 0.888 176.890 176.117 -0.193 0.000 1.040 305 I CA -0.401 60.784 61.300 -0.193 0.000 1.094 305 I CB 1.442 39.301 38.000 -0.234 0.000 1.219 305 I HN 0.164 nan 8.210 nan 0.000 0.450 306 G N 2.882 111.577 108.800 -0.174 0.000 2.568 306 G HA2 0.457 4.438 3.960 0.035 0.000 0.293 306 G HA3 0.457 4.438 3.960 0.035 0.000 0.293 306 G C 0.950 175.743 174.900 -0.178 0.000 1.347 306 G CA 0.314 45.322 45.100 -0.155 0.000 1.039 306 G HN 0.549 nan 8.290 nan 0.000 0.523 307 K N -0.582 119.746 120.400 -0.120 0.000 2.044 307 K HA -0.138 4.203 4.320 0.035 0.000 0.210 307 K C 2.415 179.012 176.600 -0.005 0.000 1.049 307 K CA 1.987 58.245 56.287 -0.049 0.000 0.927 307 K CB -0.758 31.792 32.500 0.084 0.000 0.713 307 K HN 0.372 nan 8.250 nan 0.000 0.443 308 R N -0.871 119.615 120.500 -0.023 0.000 2.070 308 R HA -0.002 4.359 4.340 0.035 0.000 0.233 308 R C 2.442 178.709 176.300 -0.054 0.000 1.137 308 R CA 1.862 57.952 56.100 -0.016 0.000 0.945 308 R CB -0.631 29.649 30.300 -0.033 0.000 0.845 308 R HN 0.573 nan 8.270 nan 0.000 0.430 309 M N 0.316 119.836 119.600 -0.134 0.000 2.229 309 M HA -0.040 4.461 4.480 0.035 0.000 0.264 309 M C 1.977 178.197 176.300 -0.133 0.000 1.063 309 M CA 1.579 56.771 55.300 -0.180 0.000 1.114 309 M CB -0.344 32.106 32.600 -0.250 0.000 1.387 309 M HN 0.150 nan 8.290 nan 0.000 0.420 310 A N -0.354 122.368 122.820 -0.163 0.000 1.877 310 A HA -0.192 4.149 4.320 0.035 0.000 0.216 310 A C 2.016 179.608 177.584 0.013 0.000 1.186 310 A CA 1.906 53.825 52.037 -0.197 0.000 0.620 310 A CB -0.891 17.773 19.000 -0.560 0.000 0.822 310 A HN 0.618 nan 8.150 nan 0.000 0.443 311 E N -0.096 120.190 120.200 0.143 0.000 2.147 311 E HA -0.244 4.127 4.350 0.035 0.000 0.199 311 E C 1.833 178.494 176.600 0.100 0.000 1.005 311 E CA 1.630 58.147 56.400 0.195 0.000 0.810 311 E CB -0.189 29.599 29.700 0.147 0.000 0.736 311 E HN 0.602 nan 8.360 nan 0.000 0.460 312 K N -0.095 120.336 120.400 0.051 0.000 2.365 312 K HA 0.055 4.396 4.320 0.035 0.000 0.197 312 K C 1.994 178.612 176.600 0.029 0.000 1.042 312 K CA 0.344 56.657 56.287 0.043 0.000 0.987 312 K CB 0.262 32.787 32.500 0.043 0.000 0.779 312 K HN 0.153 nan 8.250 nan 0.000 0.484 313 I N 1.169 121.746 120.570 0.011 0.000 2.480 313 I HA -0.179 4.012 4.170 0.035 0.000 0.251 313 I C 2.770 178.905 176.117 0.031 0.000 1.124 313 I CA 0.601 61.903 61.300 0.004 0.000 1.444 313 I CB -0.263 37.716 38.000 -0.034 0.000 1.098 313 I HN 0.046 nan 8.210 nan 0.000 0.428 314 I N 0.035 120.640 120.570 0.059 0.000 2.614 314 I HA -0.193 3.998 4.170 0.035 0.000 0.258 314 I C 2.372 178.526 176.117 0.061 0.000 1.189 314 I CA 1.971 63.316 61.300 0.075 0.000 1.462 314 I CB -1.032 37.043 38.000 0.125 0.000 1.092 314 I HN 0.363 nan 8.210 nan 0.000 0.442 315 E N 0.077 120.312 120.200 0.058 0.000 2.230 315 E HA -0.083 4.288 4.350 0.035 0.000 0.192 315 E C 2.080 178.711 176.600 0.052 0.000 0.987 315 E CA 0.746 57.180 56.400 0.056 0.000 0.841 315 E CB -0.034 29.701 29.700 0.060 0.000 0.783 315 E HN 0.770 nan 8.360 nan 0.000 0.481 316 I N 0.715 121.309 120.570 0.040 0.000 2.146 316 I HA -0.237 3.954 4.170 0.035 0.000 0.231 316 I C 2.149 178.289 176.117 0.039 0.000 1.063 316 I CA 0.904 62.224 61.300 0.033 0.000 1.340 316 I CB -0.259 37.754 38.000 0.021 0.000 1.100 316 I HN 0.172 nan 8.210 nan 0.000 0.403 317 L N 0.619 121.863 121.223 0.035 0.000 2.633 317 L HA -0.125 4.236 4.340 0.035 0.000 0.235 317 L C 2.246 179.138 176.870 0.037 0.000 1.163 317 L CA 0.557 55.418 54.840 0.034 0.000 0.859 317 L CB -0.374 41.704 42.059 0.032 0.000 0.973 317 L HN 0.399 nan 8.230 nan 0.000 0.451 318 E N -0.206 120.018 120.200 0.041 0.000 2.110 318 E HA -0.103 4.268 4.350 0.035 0.000 0.193 318 E C 1.920 178.545 176.600 0.042 0.000 0.950 318 E CA 0.984 57.408 56.400 0.040 0.000 0.840 318 E CB 0.237 29.961 29.700 0.041 0.000 0.809 318 E HN 0.345 nan 8.360 nan 0.000 0.465 319 S N -1.199 114.533 115.700 0.054 0.000 2.540 319 S HA 0.289 4.780 4.470 0.035 0.000 0.218 319 S C 1.484 176.134 174.600 0.083 0.000 0.977 319 S CA 0.597 58.835 58.200 0.063 0.000 0.918 319 S CB 0.766 64.010 63.200 0.074 0.000 0.806 319 S HN 0.536 nan 8.310 nan 0.000 0.496 320 G N 0.696 109.541 108.800 0.076 0.000 2.302 320 G HA2 -0.333 3.648 3.960 0.035 0.000 0.263 320 G HA3 -0.333 3.648 3.960 0.035 0.000 0.263 320 G C 0.080 175.053 174.900 0.123 0.000 0.995 320 G CA 0.855 46.004 45.100 0.082 0.000 0.622 320 G HN 0.826 nan 8.290 nan 0.000 0.538 321 H N -1.196 117.886 119.070 0.020 0.000 2.737 321 H HA 0.793 5.370 4.556 0.035 0.000 0.358 321 H C -0.704 174.642 175.328 0.031 0.000 1.187 321 H CA -0.791 55.269 56.048 0.021 0.000 1.221 321 H CB 1.602 31.372 29.762 0.015 0.000 1.799 321 H HN 0.437 nan 8.280 nan 0.000 0.568 322 L N 2.575 123.480 121.223 -0.529 0.000 2.529 322 L HA 0.384 4.745 4.340 0.035 0.000 0.260 322 L C 1.129 177.836 176.870 -0.273 0.000 0.997 322 L CA -0.009 54.681 54.840 -0.251 0.000 0.885 322 L CB 0.544 42.503 42.059 -0.166 0.000 1.185 322 L HN 0.839 nan 8.230 nan 0.000 0.442 323 R N 2.499 123.020 120.500 0.035 0.000 2.170 323 R HA -0.203 4.158 4.340 0.035 0.000 0.242 323 R C 1.719 178.100 176.300 0.134 0.000 1.145 323 R CA 2.126 58.322 56.100 0.162 0.000 0.984 323 R CB -0.982 29.442 30.300 0.207 0.000 0.869 323 R HN 0.654 nan 8.270 nan 0.000 0.455 324 K N 0.605 121.073 120.400 0.112 0.000 2.152 324 K HA 0.032 4.373 4.320 0.035 0.000 0.206 324 K C 1.923 178.556 176.600 0.056 0.000 1.048 324 K CA 1.363 57.734 56.287 0.140 0.000 0.933 324 K CB -0.330 32.239 32.500 0.114 0.000 0.721 324 K HN 0.533 nan 8.250 nan 0.000 0.447 325 L N 0.344 121.545 121.223 -0.038 0.000 2.376 325 L HA -0.109 4.252 4.340 0.035 0.000 0.219 325 L C 0.986 177.822 176.870 -0.057 0.000 1.133 325 L CA 0.743 55.539 54.840 -0.073 0.000 0.816 325 L CB -0.365 41.620 42.059 -0.122 0.000 0.933 325 L HN 0.121 nan 8.230 nan 0.000 0.449 326 D N -0.991 119.376 120.400 -0.056 0.000 2.317 326 D HA -0.091 4.570 4.640 0.035 0.000 0.211 326 D C 1.243 177.389 176.300 -0.257 0.000 0.966 326 D CA 1.055 54.971 54.000 -0.140 0.000 0.876 326 D CB -0.023 40.670 40.800 -0.178 0.000 0.927 326 D HN 0.457 nan 8.370 nan 0.000 0.519 327 H N -0.611 118.451 119.070 -0.013 0.000 2.505 327 H HA 0.314 4.890 4.556 0.034 0.000 0.289 327 H C 0.216 175.503 175.328 -0.068 0.000 1.052 327 H CA -0.315 55.717 56.048 -0.026 0.000 1.156 327 H CB 0.396 30.152 29.762 -0.011 0.000 1.507 327 H HN -0.007 nan 8.280 nan 0.000 0.548 328 I N 1.484 122.042 120.570 -0.019 0.000 2.436 328 I HA -0.043 4.148 4.170 0.035 0.000 0.289 328 I C 0.626 176.698 176.117 -0.075 0.000 1.083 328 I CA -0.267 60.979 61.300 -0.090 0.000 1.372 328 I CB 0.763 38.687 38.000 -0.128 0.000 1.408 328 I HN 0.179 nan 8.210 nan 0.000 0.516 329 S N 5.486 121.134 115.700 -0.086 0.000 2.573 329 S HA -0.084 4.407 4.470 0.035 0.000 0.297 329 S C 1.482 176.025 174.600 -0.095 0.000 1.280 329 S CA -0.235 57.916 58.200 -0.082 0.000 1.061 329 S CB 0.347 63.478 63.200 -0.115 0.000 0.812 329 S HN 0.750 nan 8.310 nan 0.000 0.500 330 E N 2.993 123.160 120.200 -0.056 0.000 2.472 330 E HA -0.101 4.270 4.350 0.035 0.000 0.200 330 E C 1.574 178.134 176.600 -0.065 0.000 1.046 330 E CA 1.044 57.423 56.400 -0.036 0.000 0.871 330 E CB -0.307 29.402 29.700 0.016 0.000 0.806 330 E HN 0.721 nan 8.360 nan 0.000 0.533 331 S N 0.416 116.001 115.700 -0.192 0.000 2.489 331 S HA -0.031 4.460 4.470 0.035 0.000 0.228 331 S C 1.968 176.351 174.600 -0.362 0.000 0.995 331 S CA 0.360 58.263 58.200 -0.496 0.000 0.934 331 S CB -0.105 62.449 63.200 -1.077 0.000 0.771 331 S HN 0.151 nan 8.310 nan 0.000 0.522 332 V N 3.314 123.090 119.914 -0.230 0.000 2.287 332 V HA -0.069 4.072 4.120 0.035 0.000 0.248 332 V C -0.372 175.636 176.094 -0.142 0.000 1.053 332 V CA 1.987 64.177 62.300 -0.184 0.000 1.027 332 V CB -1.571 30.158 31.823 -0.157 0.000 0.646 332 V HN 0.400 nan 8.190 nan 0.000 0.447 333 P HA -0.101 nan 4.420 nan 0.000 0.216 333 P C 1.819 179.047 177.300 -0.120 0.000 1.150 333 P CA 1.280 64.330 63.100 -0.084 0.000 0.837 333 P CB -0.063 31.603 31.700 -0.055 0.000 0.786 334 V N -0.770 119.046 119.914 -0.163 0.000 2.488 334 V HA -0.147 3.994 4.120 0.035 0.000 0.246 334 V C 2.446 178.271 176.094 -0.448 0.000 1.046 334 V CA 1.245 63.351 62.300 -0.322 0.000 1.053 334 V CB -1.146 30.586 31.823 -0.152 0.000 0.679 334 V HN 0.056 nan 8.190 nan 0.000 0.458 335 L N 0.208 121.286 121.223 -0.241 0.000 2.042 335 L HA -0.232 4.130 4.340 0.035 0.000 0.210 335 L C 2.599 179.456 176.870 -0.021 0.000 1.076 335 L CA 2.222 57.004 54.840 -0.097 0.000 0.749 335 L CB -0.513 41.479 42.059 -0.111 0.000 0.893 335 L HN 0.466 nan 8.230 nan 0.000 0.432 336 E N 0.542 120.711 120.200 -0.051 0.000 2.072 336 E HA -0.260 4.111 4.350 0.035 0.000 0.191 336 E C 2.236 178.884 176.600 0.080 0.000 0.985 336 E CA 0.913 57.319 56.400 0.010 0.000 0.801 336 E CB -0.058 29.636 29.700 -0.010 0.000 0.750 336 E HN 0.272 nan 8.360 nan 0.000 0.452 337 L N 0.339 121.581 121.223 0.032 0.000 1.990 337 L HA -0.175 4.186 4.340 0.035 0.000 0.213 337 L C 2.118 179.201 176.870 0.355 0.000 1.072 337 L CA 1.893 56.818 54.840 0.141 0.000 0.755 337 L CB -0.602 41.430 42.059 -0.046 0.000 0.889 337 L HN 0.281 nan 8.230 nan 0.000 0.432 338 F N -1.538 118.552 119.950 0.234 0.000 2.146 338 F HA -0.197 4.347 4.527 0.029 0.000 0.298 338 F C 2.590 178.575 175.800 0.307 0.000 1.096 338 F CA 0.722 58.914 58.000 0.321 0.000 1.275 338 F CB -0.473 38.791 39.000 0.440 0.000 1.008 338 F HN 0.041 nan 8.300 nan 0.000 0.480 339 S N 0.002 115.925 115.700 0.373 0.000 2.440 339 S HA -0.152 4.339 4.470 0.035 0.000 0.238 339 S C 1.420 176.125 174.600 0.176 0.000 1.010 339 S CA 0.836 59.157 58.200 0.200 0.000 0.972 339 S CB -0.347 62.911 63.200 0.098 0.000 0.774 339 S HN 0.297 nan 8.310 nan 0.000 0.501 340 N N 0.945 119.790 118.700 0.242 0.000 2.461 340 N HA 0.171 4.933 4.740 0.035 0.000 0.188 340 N C -0.027 175.600 175.510 0.194 0.000 1.134 340 N CA 0.216 53.354 53.050 0.146 0.000 0.878 340 N CB -0.043 38.481 38.487 0.062 0.000 0.972 340 N HN 0.431 nan 8.380 nan 0.000 0.456 341 I N 0.585 121.389 120.570 0.390 0.000 2.396 341 I HA 0.018 4.210 4.170 0.035 0.000 0.289 341 I C 0.292 176.617 176.117 0.347 0.000 1.056 341 I CA -0.698 60.867 61.300 0.442 0.000 1.365 341 I CB 0.510 38.795 38.000 0.474 0.000 1.407 341 I HN 0.081 nan 8.210 nan 0.000 0.509 342 W N 6.985 128.432 121.300 0.245 0.000 2.347 342 W HA 0.271 4.954 4.660 0.037 0.000 0.333 342 W C 1.280 177.889 176.519 0.149 0.000 1.383 342 W CA 1.564 59.025 57.345 0.193 0.000 1.283 342 W CB 0.490 30.115 29.460 0.274 0.000 1.253 342 W HN 0.797 nan 8.180 nan 0.000 0.563 343 G N 2.995 111.691 108.800 -0.173 0.000 2.194 343 G HA2 -0.121 3.860 3.960 0.035 0.000 0.236 343 G HA3 -0.121 3.860 3.960 0.035 0.000 0.236 343 G C -0.187 174.679 174.900 -0.056 0.000 0.987 343 G CA -0.193 44.865 45.100 -0.069 0.000 0.635 343 G HN 1.254 nan 8.290 nan 0.000 0.520 344 A N 0.379 123.187 122.820 -0.019 0.000 2.271 344 A HA 0.878 5.219 4.320 0.035 0.000 0.317 344 A C 0.734 178.257 177.584 -0.101 0.000 1.245 344 A CA 0.866 52.855 52.037 -0.080 0.000 0.857 344 A CB 1.101 20.122 19.000 0.033 0.000 1.175 344 A HN 1.594 nan 8.150 nan 0.000 0.512 345 G N -0.082 108.625 108.800 -0.155 0.000 2.857 345 G HA2 0.401 4.382 3.960 0.035 0.000 0.217 345 G HA3 0.401 4.382 3.960 0.035 0.000 0.217 345 G C 1.023 175.860 174.900 -0.105 0.000 1.357 345 G CA 0.658 45.682 45.100 -0.126 0.000 1.033 345 G HN 0.690 nan 8.290 nan 0.000 0.571 346 T N -0.568 113.930 114.554 -0.092 0.000 2.788 346 T HA -0.093 4.278 4.350 0.035 0.000 0.268 346 T C 2.238 176.887 174.700 -0.085 0.000 1.044 346 T CA 1.859 63.917 62.100 -0.071 0.000 1.139 346 T CB -0.293 68.530 68.868 -0.075 0.000 0.867 346 T HN 0.247 nan 8.240 nan 0.000 0.454 347 K N 0.644 120.974 120.400 -0.118 0.000 2.025 347 K HA -0.003 4.338 4.320 0.035 0.000 0.207 347 K C 2.515 178.998 176.600 -0.194 0.000 1.049 347 K CA 1.642 57.854 56.287 -0.125 0.000 0.933 347 K CB -1.174 31.253 32.500 -0.122 0.000 0.714 347 K HN 0.388 nan 8.250 nan 0.000 0.438 348 T N 1.644 116.013 114.554 -0.308 0.000 2.708 348 T HA -0.111 4.260 4.350 0.035 0.000 0.266 348 T C 2.006 176.318 174.700 -0.646 0.000 1.037 348 T CA 1.531 63.257 62.100 -0.623 0.000 1.146 348 T CB -0.270 68.117 68.868 -0.801 0.000 0.865 348 T HN 0.322 nan 8.240 nan 0.000 0.435 349 A N 1.585 124.260 122.820 -0.242 0.000 1.883 349 A HA -0.206 4.135 4.320 0.035 0.000 0.217 349 A C 2.297 180.055 177.584 0.291 0.000 1.186 349 A CA 1.681 53.845 52.037 0.212 0.000 0.624 349 A CB -0.743 18.430 19.000 0.288 0.000 0.822 349 A HN 0.563 nan 8.150 nan 0.000 0.444 350 Q N -1.367 118.500 119.800 0.112 0.000 2.135 350 Q HA -0.187 4.174 4.340 0.035 0.000 0.204 350 Q C 2.192 178.309 176.000 0.194 0.000 0.981 350 Q CA 1.651 57.538 55.803 0.139 0.000 0.856 350 Q CB -0.283 28.480 28.738 0.041 0.000 0.902 350 Q HN 0.825 nan 8.270 nan 0.000 0.425 351 M N -0.414 119.226 119.600 0.067 0.000 2.099 351 M HA -0.161 4.340 4.480 0.035 0.000 0.262 351 M C 1.354 177.815 176.300 0.269 0.000 1.067 351 M CA 1.423 56.768 55.300 0.075 0.000 1.124 351 M CB -0.077 32.468 32.600 -0.093 0.000 1.353 351 M HN 0.267 nan 8.290 nan 0.000 0.410 352 W N 0.065 121.465 121.300 0.167 0.000 2.321 352 W HA -0.256 4.426 4.660 0.037 0.000 0.306 352 W C 2.359 179.183 176.519 0.509 0.000 1.217 352 W CA 1.360 58.840 57.345 0.225 0.000 1.257 352 W CB -1.652 27.631 29.460 -0.295 0.000 1.145 352 W HN 0.397 nan 8.180 nan 0.000 0.509 353 Y N 1.182 121.858 120.300 0.628 0.000 2.200 353 Y HA -0.268 4.295 4.550 0.021 0.000 0.290 353 Y C 2.843 178.913 175.900 0.284 0.000 1.137 353 Y CA 2.549 60.931 58.100 0.471 0.000 1.163 353 Y CB -0.745 37.912 38.460 0.328 0.000 0.988 353 Y HN -0.123 nan 8.280 nan 0.000 0.518 354 Q N 0.682 120.723 119.800 0.401 0.000 2.096 354 Q HA -0.255 4.106 4.340 0.035 0.000 0.204 354 Q C 1.643 177.724 176.000 0.134 0.000 0.982 354 Q CA 2.073 58.019 55.803 0.238 0.000 0.850 354 Q CB -0.256 28.598 28.738 0.194 0.000 0.901 354 Q HN 0.667 nan 8.270 nan 0.000 0.422 355 Q N -1.346 118.571 119.800 0.194 0.000 2.482 355 Q HA 0.074 4.435 4.340 0.035 0.000 0.209 355 Q C 0.755 176.675 176.000 -0.134 0.000 0.961 355 Q CA 0.491 56.350 55.803 0.093 0.000 0.945 355 Q CB 0.254 29.152 28.738 0.266 0.000 1.012 355 Q HN 0.629 nan 8.270 nan 0.000 0.515 356 G N 0.294 109.025 108.800 -0.116 0.000 2.176 356 G HA2 -0.253 3.728 3.960 0.035 0.000 0.232 356 G HA3 -0.253 3.728 3.960 0.035 0.000 0.232 356 G C -0.163 174.582 174.900 -0.257 0.000 0.986 356 G CA -0.579 44.371 45.100 -0.249 0.000 0.643 356 G HN 0.279 nan 8.290 nan 0.000 0.522 357 F N 0.676 120.627 119.950 0.001 0.000 2.495 357 F HA 0.564 5.102 4.527 0.017 0.000 0.365 357 F C 1.737 177.703 175.800 0.277 0.000 1.090 357 F CA -0.111 57.929 58.000 0.068 0.000 1.235 357 F CB 0.803 39.746 39.000 -0.095 0.000 1.119 357 F HN -0.107 nan 8.300 nan 0.000 0.562 358 R N 0.566 121.304 120.500 0.397 0.000 2.517 358 R HA 0.154 4.516 4.340 0.035 0.000 0.265 358 R C -0.172 176.270 176.300 0.236 0.000 0.921 358 R CA 0.273 56.521 56.100 0.247 0.000 1.054 358 R CB 0.560 30.891 30.300 0.051 0.000 1.340 358 R HN 0.643 nan 8.270 nan 0.000 0.551 359 S N -1.215 114.680 115.700 0.324 0.000 2.618 359 S HA 0.392 4.883 4.470 0.035 0.000 0.277 359 S C 0.802 175.517 174.600 0.191 0.000 1.138 359 S CA -0.802 57.515 58.200 0.196 0.000 0.844 359 S CB 1.384 64.626 63.200 0.071 0.000 1.127 359 S HN -0.017 nan 8.310 nan 0.000 0.474 360 L N 0.587 121.840 121.223 0.049 0.000 2.275 360 L HA 0.010 4.371 4.340 0.035 0.000 0.215 360 L C 2.681 179.477 176.870 -0.123 0.000 1.119 360 L CA 1.601 56.383 54.840 -0.098 0.000 0.790 360 L CB -0.528 41.383 42.059 -0.247 0.000 0.919 360 L HN 0.885 nan 8.230 nan 0.000 0.443 361 E N 0.771 120.930 120.200 -0.067 0.000 2.072 361 E HA -0.222 4.149 4.350 0.035 0.000 0.191 361 E C 1.635 178.208 176.600 -0.046 0.000 0.985 361 E CA 1.496 57.859 56.400 -0.061 0.000 0.801 361 E CB -0.014 29.663 29.700 -0.038 0.000 0.750 361 E HN 0.312 nan 8.360 nan 0.000 0.452 362 D N 0.176 120.579 120.400 0.005 0.000 2.123 362 D HA -0.166 4.495 4.640 0.035 0.000 0.196 362 D C 1.875 178.194 176.300 0.030 0.000 0.992 362 D CA 1.081 55.133 54.000 0.086 0.000 0.833 362 D CB -0.163 40.763 40.800 0.210 0.000 0.954 362 D HN 0.247 nan 8.370 nan 0.000 0.455 363 I N 0.721 121.139 120.570 -0.254 0.000 2.142 363 I HA -0.195 3.996 4.170 0.035 0.000 0.240 363 I C 2.509 178.371 176.117 -0.426 0.000 1.078 363 I CA 0.877 61.766 61.300 -0.685 0.000 1.343 363 I CB -1.003 36.448 38.000 -0.915 0.000 1.046 363 I HN 0.057 nan 8.210 nan 0.000 0.405 364 R N 1.159 121.497 120.500 -0.270 0.000 2.113 364 R HA -0.222 4.139 4.340 0.035 0.000 0.244 364 R C 2.472 178.695 176.300 -0.129 0.000 1.142 364 R CA 2.652 58.643 56.100 -0.182 0.000 0.953 364 R CB -0.073 30.147 30.300 -0.135 0.000 0.860 364 R HN 0.536 nan 8.270 nan 0.000 0.438 365 S N -1.320 114.327 115.700 -0.088 0.000 2.439 365 S HA -0.020 4.471 4.470 0.035 0.000 0.224 365 S C 1.613 176.205 174.600 -0.013 0.000 1.029 365 S CA 0.428 58.601 58.200 -0.044 0.000 0.946 365 S CB 0.308 63.490 63.200 -0.029 0.000 0.797 365 S HN 0.455 nan 8.310 nan 0.000 0.504 366 Q N 0.396 120.218 119.800 0.036 0.000 2.369 366 Q HA 0.529 4.890 4.340 0.035 0.000 0.254 366 Q C 0.602 176.682 176.000 0.133 0.000 0.858 366 Q CA 0.321 56.212 55.803 0.146 0.000 0.961 366 Q CB 0.643 29.539 28.738 0.263 0.000 1.119 366 Q HN 0.597 nan 8.270 nan 0.000 0.538 367 A N 1.354 124.073 122.820 -0.168 0.000 2.351 367 A HA 0.428 4.769 4.320 0.035 0.000 0.257 367 A C 0.114 177.621 177.584 -0.128 0.000 1.087 367 A CA -0.268 51.531 52.037 -0.397 0.000 0.798 367 A CB 0.507 18.806 19.000 -1.169 0.000 1.033 367 A HN 0.186 nan 8.150 nan 0.000 0.488 368 S N 2.175 117.879 115.700 0.006 0.000 2.422 368 S HA 0.586 5.077 4.470 0.035 0.000 0.298 368 S C -0.553 174.098 174.600 0.086 0.000 1.118 368 S CA -0.528 57.697 58.200 0.042 0.000 1.083 368 S CB -0.266 62.973 63.200 0.065 0.000 0.971 368 S HN 0.521 nan 8.310 nan 0.000 0.478 369 L N 4.050 125.304 121.223 0.051 0.000 2.325 369 L HA 0.497 4.858 4.340 0.035 0.000 0.278 369 L C 1.042 177.960 176.870 0.079 0.000 1.023 369 L CA -0.921 53.974 54.840 0.093 0.000 0.811 369 L CB 2.074 44.155 42.059 0.037 0.000 1.249 369 L HN 0.878 nan 8.230 nan 0.000 0.431 370 T N -2.080 112.534 114.554 0.100 0.000 2.802 370 T HA 0.026 4.397 4.350 0.035 0.000 0.305 370 T C 1.192 175.942 174.700 0.083 0.000 1.053 370 T CA -0.284 61.864 62.100 0.081 0.000 1.058 370 T CB 0.861 69.782 68.868 0.087 0.000 0.988 370 T HN 0.658 nan 8.240 nan 0.000 0.539 371 T N 1.304 115.899 114.554 0.068 0.000 2.699 371 T HA -0.174 4.197 4.350 0.035 0.000 0.268 371 T C 2.133 176.884 174.700 0.086 0.000 1.036 371 T CA 1.962 64.097 62.100 0.059 0.000 1.147 371 T CB -0.361 68.533 68.868 0.044 0.000 0.862 371 T HN 0.694 nan 8.240 nan 0.000 0.446 372 Q N 0.704 120.583 119.800 0.133 0.000 2.050 372 Q HA -0.130 4.231 4.340 0.035 0.000 0.202 372 Q C 2.624 178.786 176.000 0.270 0.000 0.980 372 Q CA 1.341 57.272 55.803 0.213 0.000 0.840 372 Q CB -0.229 28.733 28.738 0.374 0.000 0.898 372 Q HN 0.605 nan 8.270 nan 0.000 0.424 373 Q N 0.225 120.174 119.800 0.248 0.000 2.135 373 Q HA -0.167 4.194 4.340 0.035 0.000 0.204 373 Q C 2.103 178.205 176.000 0.170 0.000 0.981 373 Q CA 1.344 57.300 55.803 0.254 0.000 0.856 373 Q CB -0.244 28.647 28.738 0.254 0.000 0.902 373 Q HN 0.392 nan 8.270 nan 0.000 0.425 374 A N 0.737 123.619 122.820 0.102 0.000 1.933 374 A HA -0.168 4.173 4.320 0.035 0.000 0.218 374 A C 2.019 179.607 177.584 0.007 0.000 1.175 374 A CA 1.174 53.228 52.037 0.029 0.000 0.628 374 A CB -0.537 18.467 19.000 0.007 0.000 0.814 374 A HN 0.316 nan 8.150 nan 0.000 0.444 375 I N -0.449 120.150 120.570 0.048 0.000 2.286 375 I HA -0.139 4.052 4.170 0.035 0.000 0.245 375 I C 2.714 178.870 176.117 0.066 0.000 1.104 375 I CA 0.953 62.273 61.300 0.034 0.000 1.397 375 I CB -0.669 37.377 38.000 0.075 0.000 1.072 375 I HN 0.375 nan 8.210 nan 0.000 0.417 376 G N 1.355 110.288 108.800 0.221 0.000 2.446 376 G HA2 -0.281 3.700 3.960 0.035 0.000 0.217 376 G HA3 -0.281 3.700 3.960 0.035 0.000 0.217 376 G C 1.646 176.645 174.900 0.165 0.000 1.168 376 G CA 0.817 46.119 45.100 0.337 0.000 0.771 376 G HN 0.244 nan 8.290 nan 0.000 0.551 377 L N 1.059 122.357 121.223 0.125 0.000 2.017 377 L HA 0.070 4.431 4.340 0.035 0.000 0.208 377 L C 2.707 179.542 176.870 -0.058 0.000 1.073 377 L CA 2.629 57.513 54.840 0.072 0.000 0.745 377 L CB -0.726 41.323 42.059 -0.017 0.000 0.894 377 L HN 0.328 nan 8.230 nan 0.000 0.432 378 K N -1.553 118.733 120.400 -0.189 0.000 2.160 378 K HA -0.210 4.131 4.320 0.035 0.000 0.206 378 K C 0.805 177.075 176.600 -0.550 0.000 1.047 378 K CA 1.713 57.771 56.287 -0.382 0.000 0.930 378 K CB -0.161 32.042 32.500 -0.496 0.000 0.720 378 K HN 0.523 nan 8.250 nan 0.000 0.450 379 H N -0.870 117.977 119.070 -0.372 0.000 2.472 379 H HA 0.025 4.602 4.556 0.035 0.000 0.287 379 H C 0.177 175.204 175.328 -0.501 0.000 1.112 379 H CA -0.286 55.398 56.048 -0.606 0.000 1.021 379 H CB 0.009 29.009 29.762 -1.270 0.000 1.635 379 H HN 0.257 nan 8.280 nan 0.000 0.559 380 Y N 1.874 122.051 120.300 -0.205 0.000 2.053 380 Y HA -0.336 4.234 4.550 0.034 0.000 0.277 380 Y C 2.366 178.278 175.900 0.020 0.000 1.159 380 Y CA 2.165 60.235 58.100 -0.049 0.000 1.125 380 Y CB 0.035 38.492 38.460 -0.006 0.000 0.969 380 Y HN 0.090 nan 8.280 nan 0.000 0.492 381 S N 0.008 115.809 115.700 0.168 0.000 2.356 381 S HA -0.199 4.292 4.470 0.035 0.000 0.223 381 S C 1.556 176.199 174.600 0.071 0.000 1.032 381 S CA 1.419 59.688 58.200 0.116 0.000 1.005 381 S CB -0.488 62.792 63.200 0.133 0.000 0.867 381 S HN 0.523 nan 8.310 nan 0.000 0.449 382 D N 0.870 121.311 120.400 0.070 0.000 2.104 382 D HA -0.067 4.594 4.640 0.035 0.000 0.194 382 D C 1.348 177.808 176.300 0.266 0.000 0.994 382 D CA 0.917 54.995 54.000 0.130 0.000 0.830 382 D CB -0.316 40.557 40.800 0.121 0.000 0.959 382 D HN 0.291 nan 8.370 nan 0.000 0.452 383 F N 0.053 120.023 119.950 0.032 0.000 2.641 383 F HA 0.055 4.603 4.527 0.033 0.000 0.298 383 F C 1.901 177.689 175.800 -0.019 0.000 1.146 383 F CA 0.263 58.271 58.000 0.014 0.000 1.464 383 F CB -0.669 38.362 39.000 0.051 0.000 1.101 383 F HN 0.036 nan 8.300 nan 0.000 0.585 384 L N -1.074 120.224 121.223 0.125 0.000 2.640 384 L HA 0.146 4.507 4.340 0.035 0.000 0.230 384 L C 0.466 177.370 176.870 0.057 0.000 1.123 384 L CA 0.166 55.030 54.840 0.040 0.000 0.900 384 L CB 0.074 42.107 42.059 -0.044 0.000 1.146 384 L HN -0.071 nan 8.230 nan 0.000 0.484 385 E N 0.354 120.604 120.200 0.083 0.000 2.222 385 E HA 0.431 4.802 4.350 0.035 0.000 0.272 385 E C -0.449 176.189 176.600 0.063 0.000 0.982 385 E CA -0.696 55.745 56.400 0.068 0.000 0.842 385 E CB 1.625 31.369 29.700 0.073 0.000 1.144 385 E HN 0.109 nan 8.360 nan 0.000 0.397 386 R N 1.518 122.048 120.500 0.049 0.000 2.598 386 R HA 0.469 4.830 4.340 0.035 0.000 0.279 386 R C 0.020 176.346 176.300 0.044 0.000 0.984 386 R CA -0.603 55.522 56.100 0.042 0.000 0.999 386 R CB 1.124 31.445 30.300 0.035 0.000 1.114 386 R HN 0.513 nan 8.270 nan 0.000 0.493 387 M N 0.310 119.936 119.600 0.043 0.000 2.598 387 M HA 0.584 5.085 4.480 0.035 0.000 0.317 387 M C -2.557 173.773 176.300 0.049 0.000 1.201 387 M CA -2.366 52.961 55.300 0.045 0.000 0.971 387 M CB 1.722 34.348 32.600 0.044 0.000 1.657 387 M HN 0.139 nan 8.290 nan 0.000 0.470 388 P HA 0.116 nan 4.420 nan 0.000 0.269 388 P C -0.181 177.165 177.300 0.076 0.000 1.209 388 P CA -0.246 62.884 63.100 0.051 0.000 0.776 388 P CB 0.422 32.148 31.700 0.043 0.000 0.876 389 R N 1.614 122.167 120.500 0.088 0.000 2.193 389 R HA -0.164 4.197 4.340 0.035 0.000 0.229 389 R C 1.806 178.225 176.300 0.200 0.000 1.110 389 R CA 1.815 58.015 56.100 0.166 0.000 0.988 389 R CB -1.384 28.973 30.300 0.094 0.000 0.871 389 R HN 0.415 nan 8.270 nan 0.000 0.458 390 E N 2.103 122.372 120.200 0.115 0.000 2.153 390 E HA -0.223 4.148 4.350 0.035 0.000 0.194 390 E C 1.765 178.414 176.600 0.081 0.000 0.988 390 E CA 1.450 57.909 56.400 0.098 0.000 0.811 390 E CB -0.527 29.209 29.700 0.059 0.000 0.746 390 E HN 0.785 nan 8.360 nan 0.000 0.466 391 E N -0.731 119.511 120.200 0.070 0.000 2.107 391 E HA 0.045 4.416 4.350 0.035 0.000 0.191 391 E C 2.388 179.010 176.600 0.036 0.000 0.982 391 E CA 0.696 57.127 56.400 0.051 0.000 0.809 391 E CB -0.156 29.572 29.700 0.047 0.000 0.756 391 E HN 0.500 nan 8.360 nan 0.000 0.459 392 A N 0.405 123.249 122.820 0.039 0.000 1.908 392 A HA -0.189 4.152 4.320 0.035 0.000 0.218 392 A C 2.331 179.799 177.584 -0.194 0.000 1.181 392 A CA 2.029 54.030 52.037 -0.060 0.000 0.627 392 A CB -0.954 18.035 19.000 -0.019 0.000 0.818 392 A HN 0.295 nan 8.150 nan 0.000 0.445 393 T N 0.319 114.813 114.554 -0.100 0.000 2.652 393 T HA -0.182 4.189 4.350 0.035 0.000 0.267 393 T C 1.737 176.394 174.700 -0.071 0.000 1.039 393 T CA 1.762 63.803 62.100 -0.098 0.000 1.153 393 T CB -0.385 68.534 68.868 0.086 0.000 0.863 393 T HN 0.698 nan 8.240 nan 0.000 0.428 394 E N 0.642 120.829 120.200 -0.020 0.000 2.085 394 E HA -0.105 4.266 4.350 0.035 0.000 0.194 394 E C 2.217 178.801 176.600 -0.028 0.000 0.994 394 E CA 1.075 57.464 56.400 -0.018 0.000 0.801 394 E CB -0.380 29.328 29.700 0.013 0.000 0.743 394 E HN 0.472 nan 8.360 nan 0.000 0.453 395 I N 1.200 121.780 120.570 0.015 0.000 2.179 395 I HA -0.236 3.955 4.170 0.035 0.000 0.242 395 I C 2.756 178.879 176.117 0.010 0.000 1.088 395 I CA 1.007 62.367 61.300 0.101 0.000 1.357 395 I CB -0.180 37.914 38.000 0.157 0.000 1.051 395 I HN 0.098 nan 8.210 nan 0.000 0.409 396 E N 0.932 121.088 120.200 -0.073 0.000 2.110 396 E HA -0.236 4.135 4.350 0.035 0.000 0.193 396 E C 2.031 178.573 176.600 -0.097 0.000 0.988 396 E CA 1.373 57.715 56.400 -0.097 0.000 0.804 396 E CB 0.008 29.586 29.700 -0.203 0.000 0.745 396 E HN 0.571 nan 8.360 nan 0.000 0.458 397 Q N -0.436 119.300 119.800 -0.106 0.000 2.172 397 Q HA -0.061 4.300 4.340 0.035 0.000 0.200 397 Q C 2.123 178.032 176.000 -0.152 0.000 0.964 397 Q CA 1.548 57.287 55.803 -0.107 0.000 0.855 397 Q CB -0.065 28.622 28.738 -0.084 0.000 0.918 397 Q HN 0.257 nan 8.270 nan 0.000 0.444 398 T N 0.879 115.304 114.554 -0.216 0.000 2.746 398 T HA -0.091 4.280 4.350 0.035 0.000 0.267 398 T C 2.110 176.614 174.700 -0.326 0.000 1.039 398 T CA 1.132 63.005 62.100 -0.378 0.000 1.142 398 T CB -0.144 68.257 68.868 -0.778 0.000 0.866 398 T HN 0.039 nan 8.240 nan 0.000 0.444 399 V N 1.359 121.149 119.914 -0.208 0.000 2.379 399 V HA -0.170 3.971 4.120 0.035 0.000 0.245 399 V C 2.645 178.672 176.094 -0.112 0.000 1.044 399 V CA 1.692 63.931 62.300 -0.102 0.000 1.036 399 V CB -0.644 31.187 31.823 0.013 0.000 0.664 399 V HN 0.470 nan 8.190 nan 0.000 0.453 400 Q N 0.601 120.333 119.800 -0.113 0.000 2.050 400 Q HA -0.285 4.076 4.340 0.035 0.000 0.202 400 Q C 2.388 178.293 176.000 -0.159 0.000 0.980 400 Q CA 2.294 58.024 55.803 -0.122 0.000 0.840 400 Q CB -0.221 28.460 28.738 -0.095 0.000 0.898 400 Q HN 0.646 nan 8.270 nan 0.000 0.424 401 K N -0.265 120.044 120.400 -0.152 0.000 2.063 401 K HA -0.185 4.156 4.320 0.035 0.000 0.208 401 K C 1.852 178.346 176.600 -0.176 0.000 1.048 401 K CA 1.440 57.636 56.287 -0.152 0.000 0.928 401 K CB -0.285 32.132 32.500 -0.137 0.000 0.713 401 K HN 0.262 nan 8.250 nan 0.000 0.442 402 A N 0.779 123.494 122.820 -0.175 0.000 1.968 402 A HA 0.038 4.379 4.320 0.035 0.000 0.217 402 A C 2.289 179.679 177.584 -0.322 0.000 1.169 402 A CA 1.463 53.409 52.037 -0.151 0.000 0.638 402 A CB -0.583 18.374 19.000 -0.072 0.000 0.812 402 A HN 0.514 nan 8.150 nan 0.000 0.446 403 A N -0.520 122.076 122.820 -0.373 0.000 1.855 403 A HA -0.170 4.171 4.320 0.035 0.000 0.215 403 A C 2.036 179.125 177.584 -0.825 0.000 1.191 403 A CA 1.483 53.125 52.037 -0.658 0.000 0.613 403 A CB -0.588 18.226 19.000 -0.310 0.000 0.829 403 A HN 0.582 nan 8.150 nan 0.000 0.442 404 Q N -0.500 119.033 119.800 -0.445 0.000 2.439 404 Q HA -0.012 4.349 4.340 0.035 0.000 0.211 404 Q C 2.158 177.972 176.000 -0.310 0.000 0.978 404 Q CA 0.671 56.278 55.803 -0.328 0.000 0.897 404 Q CB -0.339 28.275 28.738 -0.206 0.000 0.956 404 Q HN 0.711 nan 8.270 nan 0.000 0.483 405 A N 0.856 123.450 122.820 -0.376 0.000 1.877 405 A HA -0.166 4.175 4.320 0.035 0.000 0.216 405 A C 1.621 179.134 177.584 -0.118 0.000 1.186 405 A CA 1.312 53.226 52.037 -0.206 0.000 0.620 405 A CB -0.613 18.318 19.000 -0.115 0.000 0.822 405 A HN 0.549 nan 8.150 nan 0.000 0.443 406 F N -2.605 117.335 119.950 -0.017 0.000 2.749 406 F HA 0.404 4.951 4.527 0.035 0.000 0.300 406 F C 0.345 176.145 175.800 0.001 0.000 1.103 406 F CA -0.054 57.941 58.000 -0.009 0.000 1.342 406 F CB 0.154 39.149 39.000 -0.009 0.000 1.098 406 F HN 0.142 nan 8.300 nan 0.000 0.586 407 N N 0.647 119.294 118.700 -0.088 0.000 2.875 407 N HA -0.007 4.754 4.740 0.035 0.000 0.253 407 N C 0.393 175.852 175.510 -0.085 0.000 1.296 407 N CA 0.574 53.630 53.050 0.009 0.000 0.816 407 N CB 1.174 39.751 38.487 0.151 0.000 1.504 407 N HN 0.089 nan 8.380 nan 0.000 0.582 408 S N 0.213 115.869 115.700 -0.074 0.000 2.500 408 S HA -0.047 4.444 4.470 0.035 0.000 0.239 408 S C 1.729 176.246 174.600 -0.140 0.000 0.989 408 S CA 1.164 59.298 58.200 -0.109 0.000 0.951 408 S CB -0.104 63.049 63.200 -0.077 0.000 0.759 408 S HN 0.503 nan 8.310 nan 0.000 0.523 409 G N 0.980 109.698 108.800 -0.137 0.000 2.572 409 G HA2 0.225 4.206 3.960 0.035 0.000 0.216 409 G HA3 0.225 4.206 3.960 0.035 0.000 0.216 409 G C 0.434 174.938 174.900 -0.661 0.000 1.133 409 G CA -0.347 44.542 45.100 -0.351 0.000 0.791 409 G HN 0.500 nan 8.290 nan 0.000 0.538 410 L N 1.018 121.996 121.223 -0.408 0.000 2.540 410 L HA 0.135 4.496 4.340 0.035 0.000 0.276 410 L C -0.019 176.697 176.870 -0.258 0.000 1.212 410 L CA -0.617 54.037 54.840 -0.310 0.000 0.893 410 L CB 0.855 42.822 42.059 -0.152 0.000 1.138 410 L HN 0.034 nan 8.230 nan 0.000 0.491 411 L N 4.644 125.728 121.223 -0.231 0.000 2.264 411 L HA 0.347 4.708 4.340 0.035 0.000 0.289 411 L C -0.656 176.181 176.870 -0.056 0.000 1.044 411 L CA 0.176 54.927 54.840 -0.148 0.000 0.807 411 L CB 0.912 42.859 42.059 -0.187 0.000 1.192 411 L HN 0.605 nan 8.230 nan 0.000 0.425 412 C N 4.430 123.715 119.300 -0.025 0.000 2.369 412 C HA 0.777 5.258 4.460 0.035 0.000 0.322 412 C C -0.386 174.643 174.990 0.064 0.000 1.258 412 C CA -0.974 58.055 59.018 0.019 0.000 1.487 412 C CB 1.257 28.983 27.740 -0.023 0.000 2.165 412 C HN 0.562 nan 8.230 nan 0.000 0.483 413 V N 3.049 123.036 119.914 0.122 0.000 2.569 413 V HA 0.643 4.784 4.120 0.035 0.000 0.301 413 V C 0.299 176.467 176.094 0.122 0.000 1.044 413 V CA -0.386 62.001 62.300 0.144 0.000 0.874 413 V CB 1.714 33.672 31.823 0.224 0.000 1.002 413 V HN 1.048 nan 8.190 nan 0.000 0.424 414 A N 3.788 126.645 122.820 0.061 0.000 2.454 414 A HA 0.532 4.873 4.320 0.035 0.000 0.260 414 A C 0.335 177.974 177.584 0.093 0.000 1.106 414 A CA 0.039 52.068 52.037 -0.013 0.000 0.780 414 A CB -0.039 18.771 19.000 -0.317 0.000 1.044 414 A HN 0.929 nan 8.150 nan 0.000 0.498 415 C N 1.295 120.582 119.300 -0.022 0.000 3.036 415 C HA 0.912 5.393 4.460 0.035 0.000 0.227 415 C C 1.838 176.734 174.990 -0.156 0.000 2.998 415 C CA 0.461 59.430 59.018 -0.081 0.000 1.926 415 C CB -0.196 27.452 27.740 -0.154 0.000 3.074 415 C HN 1.725 nan 8.230 nan 0.000 0.408 416 G N 1.194 109.815 108.800 -0.298 0.000 2.582 416 G HA2 -0.330 3.651 3.960 0.035 0.000 0.300 416 G HA3 -0.330 3.651 3.960 0.035 0.000 0.300 416 G C 1.104 175.948 174.900 -0.094 0.000 1.300 416 G CA 1.443 46.401 45.100 -0.237 0.000 0.959 416 G HN 1.581 nan 8.290 nan 0.000 0.548 417 S N -1.389 114.275 115.700 -0.060 0.000 2.419 417 S HA -0.185 4.306 4.470 0.035 0.000 0.235 417 S C 1.980 176.583 174.600 0.004 0.000 1.019 417 S CA 2.199 60.384 58.200 -0.024 0.000 0.982 417 S CB -0.431 62.764 63.200 -0.009 0.000 0.789 417 S HN 1.033 nan 8.310 nan 0.000 0.490 418 Y N 2.731 122.984 120.300 -0.079 0.000 2.070 418 Y HA -0.127 4.444 4.550 0.035 0.000 0.280 418 Y C 2.825 178.694 175.900 -0.052 0.000 1.148 418 Y CA 2.091 60.157 58.100 -0.056 0.000 1.125 418 Y CB -0.443 37.985 38.460 -0.053 0.000 0.975 418 Y HN 0.214 nan 8.280 nan 0.000 0.492 419 R N 0.374 120.918 120.500 0.073 0.000 2.148 419 R HA -0.081 4.280 4.340 0.035 0.000 0.227 419 R C 2.011 178.256 176.300 -0.092 0.000 1.103 419 R CA 1.141 57.235 56.100 -0.010 0.000 0.983 419 R CB -0.148 30.181 30.300 0.048 0.000 0.874 419 R HN 0.319 nan 8.270 nan 0.000 0.451 420 R N -0.700 119.744 120.500 -0.094 0.000 2.339 420 R HA 0.048 4.409 4.340 0.035 0.000 0.199 420 R C 0.864 177.094 176.300 -0.116 0.000 1.018 420 R CA 0.715 56.751 56.100 -0.106 0.000 1.036 420 R CB 0.285 30.529 30.300 -0.094 0.000 0.899 420 R HN 0.523 nan 8.270 nan 0.000 0.473 421 G N 1.338 110.041 108.800 -0.162 0.000 2.157 421 G HA2 -0.232 3.749 3.960 0.035 0.000 0.248 421 G HA3 -0.232 3.749 3.960 0.035 0.000 0.248 421 G C -0.074 174.746 174.900 -0.132 0.000 0.979 421 G CA -0.285 44.710 45.100 -0.175 0.000 0.650 421 G HN 0.076 nan 8.290 nan 0.000 0.529 422 K N 0.212 120.553 120.400 -0.099 0.000 2.336 422 K HA 0.543 4.885 4.320 0.035 0.000 0.262 422 K C 1.628 178.198 176.600 -0.051 0.000 0.992 422 K CA 0.371 56.626 56.287 -0.054 0.000 0.927 422 K CB 0.528 33.014 32.500 -0.025 0.000 0.956 422 K HN 0.500 nan 8.250 nan 0.000 0.495 423 A N 1.243 124.048 122.820 -0.026 0.000 2.016 423 A HA -0.049 4.292 4.320 0.035 0.000 0.217 423 A C 0.928 178.518 177.584 0.010 0.000 1.162 423 A CA 1.621 53.650 52.037 -0.014 0.000 0.662 423 A CB -0.216 18.780 19.000 -0.007 0.000 0.812 423 A HN 0.786 nan 8.150 nan 0.000 0.450 424 T N -4.369 110.195 114.554 0.016 0.000 2.906 424 T HA 0.581 4.952 4.350 0.035 0.000 0.295 424 T C -0.879 173.843 174.700 0.038 0.000 1.075 424 T CA -0.836 61.284 62.100 0.033 0.000 1.005 424 T CB 1.586 70.472 68.868 0.029 0.000 1.136 424 T HN 0.254 nan 8.240 nan 0.000 0.498 425 C N 1.147 120.476 119.300 0.049 0.000 2.482 425 C HA 0.766 5.247 4.460 0.035 0.000 0.317 425 C C 1.922 176.929 174.990 0.028 0.000 1.197 425 C CA -0.417 58.627 59.018 0.044 0.000 1.432 425 C CB 1.016 28.801 27.740 0.076 0.000 2.062 425 C HN 1.213 nan 8.230 nan 0.000 0.471 426 G N 1.321 110.130 108.800 0.014 0.000 2.422 426 G HA2 0.103 4.084 3.960 0.035 0.000 0.218 426 G HA3 0.103 4.084 3.960 0.035 0.000 0.218 426 G C 0.220 175.115 174.900 -0.008 0.000 1.146 426 G CA 1.745 46.851 45.100 0.009 0.000 0.769 426 G HN 0.910 nan 8.290 nan 0.000 0.547 427 D N -2.275 118.113 120.400 -0.020 0.000 2.946 427 D HA 0.369 5.030 4.640 0.035 0.000 0.337 427 D C -1.220 175.057 176.300 -0.038 0.000 1.332 427 D CA -0.736 53.241 54.000 -0.038 0.000 0.935 427 D CB 1.038 41.797 40.800 -0.068 0.000 1.440 427 D HN -0.009 nan 8.370 nan 0.000 0.540 428 V N 0.441 120.331 119.914 -0.040 0.000 2.448 428 V HA 0.447 4.588 4.120 0.035 0.000 0.295 428 V C -1.037 175.026 176.094 -0.051 0.000 1.025 428 V CA -0.755 61.511 62.300 -0.057 0.000 0.859 428 V CB 1.479 33.279 31.823 -0.038 0.000 0.988 428 V HN 0.451 nan 8.190 nan 0.000 0.431 429 D N 3.875 124.187 120.400 -0.146 0.000 2.392 429 D HA 0.423 5.084 4.640 0.035 0.000 0.228 429 D C -0.644 175.637 176.300 -0.033 0.000 1.074 429 D CA -0.091 53.763 54.000 -0.243 0.000 0.838 429 D CB 2.326 42.567 40.800 -0.931 0.000 1.067 429 D HN 0.279 nan 8.370 nan 0.000 0.511 430 V N 3.571 123.644 119.914 0.265 0.000 2.334 430 V HA 0.267 4.408 4.120 0.035 0.000 0.281 430 V C 0.329 176.672 176.094 0.415 0.000 1.016 430 V CA -0.869 61.586 62.300 0.258 0.000 0.832 430 V CB 1.810 33.731 31.823 0.164 0.000 0.999 430 V HN 0.399 nan 8.190 nan 0.000 0.439 431 L N 6.600 128.065 121.223 0.403 0.000 2.305 431 L HA 0.626 4.987 4.340 0.035 0.000 0.281 431 L C -0.776 176.220 176.870 0.211 0.000 1.085 431 L CA -0.104 54.937 54.840 0.336 0.000 0.813 431 L CB 0.818 43.118 42.059 0.402 0.000 1.157 431 L HN 0.550 nan 8.230 nan 0.000 0.436 432 I N 4.772 125.425 120.570 0.137 0.000 2.466 432 I HA 0.421 4.612 4.170 0.035 0.000 0.289 432 I C -0.177 175.980 176.117 0.068 0.000 1.026 432 I CA -0.181 61.159 61.300 0.066 0.000 1.078 432 I CB 2.160 40.152 38.000 -0.012 0.000 1.249 432 I HN 0.592 nan 8.210 nan 0.000 0.429 433 T N 3.470 118.044 114.554 0.033 0.000 2.778 433 T HA 0.449 4.820 4.350 0.035 0.000 0.293 433 T C -1.761 172.944 174.700 0.008 0.000 1.144 433 T CA -0.440 61.675 62.100 0.026 0.000 1.010 433 T CB 1.635 70.504 68.868 0.002 0.000 1.325 433 T HN 0.541 nan 8.240 nan 0.000 0.515 434 H N 1.015 120.046 119.070 -0.064 0.000 2.840 434 H HA 0.368 4.945 4.556 0.035 0.000 0.340 434 H C -2.297 172.806 175.328 -0.375 0.000 1.004 434 H CA -1.847 54.114 56.048 -0.144 0.000 1.288 434 H CB 2.442 32.188 29.762 -0.026 0.000 1.607 434 H HN 0.290 nan 8.280 nan 0.000 0.522 435 P HA -0.163 nan 4.420 nan 0.000 0.218 435 P C 0.771 177.719 177.300 -0.587 0.000 1.146 435 P CA 1.568 63.954 63.100 -1.190 0.000 0.813 435 P CB 0.251 31.534 31.700 -0.696 0.000 0.778 436 D N -1.965 118.401 120.400 -0.056 0.000 2.363 436 D HA 0.053 4.714 4.640 0.035 0.000 0.226 436 D C 1.382 177.659 176.300 -0.039 0.000 1.020 436 D CA 0.750 54.708 54.000 -0.070 0.000 0.892 436 D CB -1.144 39.595 40.800 -0.101 0.000 0.900 436 D HN 0.182 nan 8.370 nan 0.000 0.531 437 G N -0.930 107.874 108.800 0.006 0.000 2.155 437 G HA2 -0.298 3.683 3.960 0.035 0.000 0.257 437 G HA3 -0.298 3.683 3.960 0.035 0.000 0.257 437 G C 1.060 176.079 174.900 0.199 0.000 0.983 437 G CA 0.850 46.024 45.100 0.122 0.000 0.676 437 G HN 0.889 nan 8.290 nan 0.000 0.528 438 R N -1.681 118.930 120.500 0.185 0.000 2.658 438 R HA 0.574 4.935 4.340 0.035 0.000 0.223 438 R C 2.012 178.295 176.300 -0.028 0.000 0.985 438 R CA 1.486 57.668 56.100 0.137 0.000 1.290 438 R CB -0.661 29.648 30.300 0.014 0.000 1.723 438 R HN 0.680 nan 8.270 nan 0.000 0.527 439 S N 1.376 117.009 115.700 -0.112 0.000 2.603 439 S HA -0.061 4.430 4.470 0.035 0.000 0.229 439 S C 1.635 176.227 174.600 -0.014 0.000 0.972 439 S CA 0.711 58.787 58.200 -0.207 0.000 0.935 439 S CB -0.445 62.382 63.200 -0.622 0.000 0.769 439 S HN 0.843 nan 8.310 nan 0.000 0.536 440 H N 1.040 120.117 119.070 0.011 0.000 2.529 440 H HA 0.161 4.738 4.556 0.035 0.000 0.277 440 H C 0.352 175.705 175.328 0.042 0.000 0.999 440 H CA 0.134 56.216 56.048 0.058 0.000 1.256 440 H CB -0.327 29.481 29.762 0.076 0.000 1.402 440 H HN 0.241 nan 8.280 nan 0.000 0.566 441 R N 0.789 120.979 120.500 -0.516 0.000 2.449 441 R HA 0.235 4.596 4.340 0.035 0.000 0.296 441 R C 0.996 177.225 176.300 -0.118 0.000 1.047 441 R CA 0.696 56.594 56.100 -0.337 0.000 1.018 441 R CB 0.337 30.434 30.300 -0.339 0.000 0.962 441 R HN 0.527 nan 8.270 nan 0.000 0.428 442 G N 2.775 111.553 108.800 -0.037 0.000 2.148 442 G HA2 -0.285 3.696 3.960 0.035 0.000 0.254 442 G HA3 -0.285 3.696 3.960 0.035 0.000 0.254 442 G C 0.665 175.556 174.900 -0.014 0.000 0.981 442 G CA 0.516 45.611 45.100 -0.007 0.000 0.670 442 G HN 0.777 nan 8.290 nan 0.000 0.528 443 I N -3.675 116.899 120.570 0.005 0.000 2.716 443 I HA 0.237 4.428 4.170 0.035 0.000 0.259 443 I C 2.206 178.323 176.117 0.001 0.000 1.172 443 I CA 0.555 61.856 61.300 0.003 0.000 1.478 443 I CB -0.468 37.603 38.000 0.118 0.000 1.104 443 I HN 0.090 nan 8.210 nan 0.000 0.439 444 F N 2.135 122.107 119.950 0.038 0.000 2.065 444 F HA -0.240 4.309 4.527 0.036 0.000 0.298 444 F C 2.912 178.697 175.800 -0.025 0.000 1.112 444 F CA 2.128 60.148 58.000 0.034 0.000 1.212 444 F CB -0.248 38.784 39.000 0.053 0.000 0.975 444 F HN 0.063 nan 8.300 nan 0.000 0.476 445 S N -0.140 115.651 115.700 0.152 0.000 2.359 445 S HA -0.252 4.239 4.470 0.035 0.000 0.222 445 S C 1.953 176.521 174.600 -0.055 0.000 1.038 445 S CA 1.593 59.815 58.200 0.035 0.000 1.051 445 S CB -0.341 62.855 63.200 -0.007 0.000 0.944 445 S HN 0.294 nan 8.310 nan 0.000 0.433 446 R N 0.277 120.652 120.500 -0.209 0.000 2.070 446 R HA -0.075 4.286 4.340 0.035 0.000 0.233 446 R C 2.398 178.555 176.300 -0.237 0.000 1.137 446 R CA 1.400 57.243 56.100 -0.428 0.000 0.945 446 R CB -0.751 28.908 30.300 -1.067 0.000 0.845 446 R HN 0.293 nan 8.270 nan 0.000 0.430 447 L N 1.381 122.578 121.223 -0.043 0.000 1.970 447 L HA -0.172 4.189 4.340 0.035 0.000 0.212 447 L C 2.100 179.050 176.870 0.134 0.000 1.071 447 L CA 1.722 56.739 54.840 0.296 0.000 0.751 447 L CB -0.517 41.729 42.059 0.311 0.000 0.889 447 L HN 0.146 nan 8.230 nan 0.000 0.432 448 L N -0.624 120.646 121.223 0.079 0.000 2.042 448 L HA -0.238 4.123 4.340 0.035 0.000 0.210 448 L C 2.298 179.180 176.870 0.020 0.000 1.076 448 L CA 1.492 56.332 54.840 0.000 0.000 0.749 448 L CB -0.917 41.127 42.059 -0.024 0.000 0.893 448 L HN 0.360 nan 8.230 nan 0.000 0.432 449 D N -0.880 119.534 120.400 0.023 0.000 2.144 449 D HA -0.157 4.504 4.640 0.035 0.000 0.200 449 D C 2.360 178.685 176.300 0.042 0.000 0.978 449 D CA 1.445 55.459 54.000 0.022 0.000 0.833 449 D CB 0.045 40.844 40.800 -0.002 0.000 0.961 449 D HN 0.159 nan 8.370 nan 0.000 0.470 450 S N 0.118 115.855 115.700 0.063 0.000 2.370 450 S HA -0.106 4.385 4.470 0.035 0.000 0.226 450 S C 2.142 176.793 174.600 0.086 0.000 1.033 450 S CA 0.733 58.987 58.200 0.089 0.000 1.011 450 S CB -0.232 63.065 63.200 0.163 0.000 0.852 450 S HN 0.185 nan 8.310 nan 0.000 0.457 451 L N 0.444 121.726 121.223 0.098 0.000 2.093 451 L HA 0.009 4.370 4.340 0.035 0.000 0.208 451 L C 2.980 179.944 176.870 0.157 0.000 1.085 451 L CA 1.107 56.036 54.840 0.148 0.000 0.755 451 L CB -0.421 41.754 42.059 0.192 0.000 0.904 451 L HN 0.265 nan 8.230 nan 0.000 0.435 452 R N -0.426 120.133 120.500 0.098 0.000 2.075 452 R HA -0.170 4.191 4.340 0.035 0.000 0.232 452 R C 2.318 178.666 176.300 0.079 0.000 1.126 452 R CA 1.156 57.306 56.100 0.084 0.000 0.963 452 R CB -0.280 30.055 30.300 0.058 0.000 0.858 452 R HN 0.386 nan 8.270 nan 0.000 0.435 453 Q N 0.812 120.653 119.800 0.067 0.000 2.152 453 Q HA -0.218 4.143 4.340 0.035 0.000 0.206 453 Q C 0.964 177.001 176.000 0.061 0.000 0.985 453 Q CA 2.037 57.873 55.803 0.055 0.000 0.863 453 Q CB 0.104 28.870 28.738 0.047 0.000 0.904 453 Q HN 0.519 nan 8.270 nan 0.000 0.422 454 E N -1.704 118.542 120.200 0.077 0.000 2.419 454 E HA 0.227 4.598 4.350 0.035 0.000 0.190 454 E C 0.665 177.332 176.600 0.113 0.000 1.040 454 E CA 0.332 56.779 56.400 0.078 0.000 0.900 454 E CB 0.295 30.030 29.700 0.059 0.000 1.054 454 E HN 0.331 nan 8.360 nan 0.000 0.462 455 G N 1.260 110.129 108.800 0.114 0.000 2.233 455 G HA2 -0.379 3.602 3.960 0.035 0.000 0.270 455 G HA3 -0.379 3.602 3.960 0.035 0.000 0.270 455 G C 0.267 175.264 174.900 0.162 0.000 1.011 455 G CA 0.635 45.804 45.100 0.115 0.000 0.762 455 G HN 0.471 nan 8.290 nan 0.000 0.511 456 F N 0.120 120.088 119.950 0.029 0.000 2.149 456 F HA 0.356 4.905 4.527 0.036 0.000 0.294 456 F C 1.535 177.364 175.800 0.049 0.000 1.095 456 F CA 0.565 58.582 58.000 0.027 0.000 1.276 456 F CB -0.002 39.008 39.000 0.017 0.000 1.023 456 F HN 0.130 nan 8.300 nan 0.000 0.480 457 L N 1.276 122.502 121.223 0.006 0.000 2.331 457 L HA 0.174 4.535 4.340 0.035 0.000 0.278 457 L C 1.405 178.282 176.870 0.011 0.000 1.106 457 L CA 0.322 55.127 54.840 -0.059 0.000 0.824 457 L CB 1.203 43.290 42.059 0.047 0.000 1.142 457 L HN 0.237 nan 8.230 nan 0.000 0.443 458 T N -2.252 112.312 114.554 0.016 0.000 3.018 458 T HA 0.201 4.572 4.350 0.035 0.000 0.246 458 T C 0.164 174.910 174.700 0.077 0.000 1.026 458 T CA -0.063 62.084 62.100 0.078 0.000 1.081 458 T CB 0.254 69.224 68.868 0.171 0.000 0.970 458 T HN 0.570 nan 8.240 nan 0.000 0.475 459 D N 0.735 121.175 120.400 0.066 0.000 2.753 459 D HA 0.561 5.223 4.640 0.035 0.000 0.224 459 D C -1.886 174.442 176.300 0.047 0.000 1.213 459 D CA -0.709 53.325 54.000 0.056 0.000 0.833 459 D CB 1.570 42.404 40.800 0.057 0.000 1.607 459 D HN -0.002 nan 8.370 nan 0.000 0.463 460 D N 0.994 121.410 120.400 0.027 0.000 2.217 460 D HA 0.354 5.015 4.640 0.035 0.000 0.243 460 D C 0.364 176.569 176.300 -0.159 0.000 1.054 460 D CA -0.449 53.530 54.000 -0.035 0.000 0.838 460 D CB 2.223 43.073 40.800 0.084 0.000 1.162 460 D HN 0.279 nan 8.370 nan 0.000 0.472 461 L N 0.710 121.728 121.223 -0.343 0.000 2.433 461 L HA 0.255 4.616 4.340 0.035 0.000 0.200 461 L C 0.098 176.849 176.870 -0.198 0.000 1.059 461 L CA 0.412 55.036 54.840 -0.359 0.000 0.835 461 L CB 0.567 42.135 42.059 -0.818 0.000 1.076 461 L HN 0.123 nan 8.230 nan 0.000 0.481 462 V N -0.640 119.117 119.914 -0.262 0.000 2.567 462 V HA 0.421 4.562 4.120 0.035 0.000 0.298 462 V C -0.909 175.075 176.094 -0.185 0.000 1.047 462 V CA -0.360 61.864 62.300 -0.127 0.000 0.880 462 V CB 1.716 33.522 31.823 -0.030 0.000 1.009 462 V HN 0.115 nan 8.190 nan 0.000 0.429 463 S N 4.084 119.730 115.700 -0.090 0.000 2.333 463 S HA 0.211 4.702 4.470 0.035 0.000 0.208 463 S C -0.731 173.840 174.600 -0.048 0.000 0.911 463 S CA -0.464 57.703 58.200 -0.054 0.000 1.075 463 S CB 0.862 64.131 63.200 0.115 0.000 1.293 463 S HN 0.821 nan 8.310 nan 0.000 0.396 464 Q N 2.933 122.684 119.800 -0.082 0.000 2.678 464 Q HA 0.252 4.613 4.340 0.035 0.000 0.222 464 Q C 0.483 176.449 176.000 -0.056 0.000 1.281 464 Q CA -0.044 55.728 55.803 -0.051 0.000 0.994 464 Q CB 0.216 28.930 28.738 -0.042 0.000 1.452 464 Q HN 0.697 nan 8.270 nan 0.000 0.570 465 E N 1.065 121.246 120.200 -0.033 0.000 2.489 465 E HA -0.107 4.264 4.350 0.035 0.000 0.193 465 E C 0.950 177.550 176.600 -0.000 0.000 1.057 465 E CA 0.221 56.610 56.400 -0.017 0.000 0.866 465 E CB 0.511 30.214 29.700 0.004 0.000 0.916 465 E HN 0.600 nan 8.360 nan 0.000 0.500 466 E N 0.674 120.873 120.200 -0.001 0.000 2.318 466 E HA -0.098 4.273 4.350 0.035 0.000 0.193 466 E C 0.335 176.937 176.600 0.004 0.000 0.998 466 E CA 0.223 56.625 56.400 0.003 0.000 0.859 466 E CB -0.442 29.259 29.700 0.003 0.000 0.812 466 E HN 0.120 nan 8.360 nan 0.000 0.492 467 N N 0.887 119.588 118.700 0.002 0.000 2.401 467 N HA 0.113 4.875 4.740 0.035 0.000 0.255 467 N C 0.934 176.457 175.510 0.021 0.000 1.110 467 N CA 0.099 53.154 53.050 0.008 0.000 0.949 467 N CB 0.759 39.248 38.487 0.003 0.000 1.110 467 N HN 0.131 nan 8.380 nan 0.000 0.490 468 G N 2.180 110.994 108.800 0.024 0.000 2.535 468 G HA2 -0.187 3.794 3.960 0.035 0.000 0.218 468 G HA3 -0.187 3.794 3.960 0.035 0.000 0.218 468 G C 0.914 175.847 174.900 0.055 0.000 1.122 468 G CA 0.544 45.665 45.100 0.034 0.000 0.769 468 G HN 0.614 nan 8.290 nan 0.000 0.549 469 Q N -0.014 119.818 119.800 0.052 0.000 2.220 469 Q HA 0.136 4.497 4.340 0.035 0.000 0.205 469 Q C 0.768 176.826 176.000 0.096 0.000 0.865 469 Q CA -0.322 55.525 55.803 0.074 0.000 0.960 469 Q CB -0.123 28.646 28.738 0.051 0.000 1.097 469 Q HN 0.710 nan 8.270 nan 0.000 0.493 470 Q N 1.253 121.101 119.800 0.079 0.000 2.398 470 Q HA -0.158 4.203 4.340 0.035 0.000 0.329 470 Q C 0.375 176.475 176.000 0.167 0.000 1.079 470 Q CA 0.790 56.611 55.803 0.029 0.000 1.041 470 Q CB 0.590 29.249 28.738 -0.132 0.000 1.084 470 Q HN 0.288 nan 8.270 nan 0.000 0.386 471 Q N 2.763 122.637 119.800 0.123 0.000 2.394 471 Q HA 0.074 4.435 4.340 0.035 0.000 0.218 471 Q C -0.297 175.887 176.000 0.306 0.000 0.907 471 Q CA 0.653 56.601 55.803 0.242 0.000 0.919 471 Q CB 0.572 29.397 28.738 0.146 0.000 1.051 471 Q HN 0.589 nan 8.270 nan 0.000 0.538 472 K N -0.907 119.535 120.400 0.071 0.000 2.477 472 K HA 0.386 4.727 4.320 0.035 0.000 0.255 472 K C -1.837 174.722 176.600 -0.068 0.000 0.952 472 K CA -0.916 55.445 56.287 0.124 0.000 0.826 472 K CB 1.754 34.307 32.500 0.088 0.000 1.331 472 K HN -0.118 nan 8.250 nan 0.000 0.437 473 Y N 3.011 123.325 120.300 0.024 0.000 2.361 473 Y HA 0.485 5.057 4.550 0.037 0.000 0.337 473 Y C -1.848 174.098 175.900 0.077 0.000 0.965 473 Y CA -0.896 57.194 58.100 -0.017 0.000 1.091 473 Y CB 1.414 39.939 38.460 0.109 0.000 1.182 473 Y HN 0.569 nan 8.280 nan 0.000 0.450 474 L N 7.082 127.927 121.223 -0.631 0.000 2.333 474 L HA 0.938 5.299 4.340 0.035 0.000 0.280 474 L C 0.155 176.444 176.870 -0.968 0.000 1.004 474 L CA -0.551 53.962 54.840 -0.545 0.000 0.820 474 L CB 1.620 43.541 42.059 -0.231 0.000 1.247 474 L HN 0.902 nan 8.230 nan 0.000 0.416 475 G N 2.038 110.420 108.800 -0.697 0.000 2.578 475 G HA2 0.621 4.602 3.960 0.035 0.000 0.302 475 G HA3 0.621 4.602 3.960 0.035 0.000 0.302 475 G C -1.863 172.917 174.900 -0.201 0.000 1.243 475 G CA -0.415 44.399 45.100 -0.476 0.000 0.843 475 G HN 0.250 nan 8.290 nan 0.000 0.486 476 V N -0.095 119.784 119.914 -0.059 0.000 2.709 476 V HA 0.674 4.815 4.120 0.035 0.000 0.308 476 V C 0.140 176.182 176.094 -0.087 0.000 1.062 476 V CA -0.454 61.806 62.300 -0.067 0.000 0.901 476 V CB 0.892 32.692 31.823 -0.039 0.000 1.003 476 V HN 1.540 nan 8.190 nan 0.000 0.425 477 C N 3.349 122.534 119.300 -0.191 0.000 3.236 477 C HA 0.994 5.475 4.460 0.035 0.000 0.312 477 C C -0.748 174.026 174.990 -0.360 0.000 1.374 477 C CA -0.928 57.800 59.018 -0.484 0.000 1.455 477 C CB 2.093 29.185 27.740 -1.081 0.000 1.834 477 C HN 1.097 nan 8.230 nan 0.000 0.460 478 R N 1.233 121.473 120.500 -0.433 0.000 2.515 478 R HA 0.617 4.978 4.340 0.035 0.000 0.278 478 R C -1.518 174.745 176.300 -0.062 0.000 1.107 478 R CA -0.592 55.354 56.100 -0.256 0.000 0.945 478 R CB 1.135 31.187 30.300 -0.413 0.000 1.219 478 R HN 0.939 nan 8.270 nan 0.000 0.434 479 L N 4.659 125.914 121.223 0.053 0.000 2.464 479 L HA 0.390 4.751 4.340 0.035 0.000 0.264 479 L C -1.802 175.106 176.870 0.063 0.000 1.199 479 L CA -1.749 53.181 54.840 0.149 0.000 0.818 479 L CB 0.431 42.564 42.059 0.124 0.000 1.102 479 L HN 0.521 nan 8.230 nan 0.000 0.473 480 P HA 0.447 nan 4.420 nan 0.000 0.276 480 P C -0.294 177.018 177.300 0.021 0.000 1.252 480 P CA -0.065 63.058 63.100 0.039 0.000 0.802 480 P CB 1.100 32.827 31.700 0.044 0.000 1.035 481 G N 0.298 109.106 108.800 0.013 0.000 2.603 481 G HA2 0.020 4.001 3.960 0.035 0.000 0.686 481 G HA3 0.020 4.001 3.960 0.035 0.000 0.686 481 G C -3.122 171.780 174.900 0.003 0.000 1.286 481 G CA -1.063 44.043 45.100 0.009 0.000 0.871 481 G HN 0.487 nan 8.290 nan 0.000 0.568 482 P HA 0.487 nan 4.420 nan 0.000 0.275 482 P C 0.992 178.295 177.300 0.005 0.000 1.228 482 P CA 1.483 64.586 63.100 0.006 0.000 0.786 482 P CB 0.970 32.675 31.700 0.009 0.000 0.927 483 G N 0.694 109.497 108.800 0.005 0.000 2.153 483 G HA2 -0.217 3.764 3.960 0.035 0.000 0.252 483 G HA3 -0.217 3.764 3.960 0.035 0.000 0.252 483 G C 0.123 175.025 174.900 0.002 0.000 0.994 483 G CA -0.336 44.769 45.100 0.007 0.000 0.698 483 G HN 0.506 nan 8.290 nan 0.000 0.521 484 R N -0.049 120.443 120.500 -0.013 0.000 2.349 484 R HA 0.557 4.918 4.340 0.035 0.000 0.299 484 R C 0.506 176.772 176.300 -0.057 0.000 1.027 484 R CA -0.551 55.530 56.100 -0.031 0.000 0.958 484 R CB 0.765 31.038 30.300 -0.046 0.000 1.047 484 R HN 0.200 nan 8.270 nan 0.000 0.468 485 R N 1.176 121.651 120.500 -0.043 0.000 2.643 485 R HA 0.306 4.667 4.340 0.035 0.000 0.272 485 R C -0.234 176.005 176.300 -0.102 0.000 0.995 485 R CA -1.015 55.066 56.100 -0.032 0.000 1.032 485 R CB 0.336 30.658 30.300 0.038 0.000 1.126 485 R HN 0.560 nan 8.270 nan 0.000 0.505 486 H N 1.367 120.423 119.070 -0.025 0.000 2.886 486 H HA 0.187 4.765 4.556 0.036 0.000 0.329 486 H C 0.153 175.468 175.328 -0.021 0.000 1.044 486 H CA 0.585 56.570 56.048 -0.105 0.000 1.456 486 H CB 0.557 30.107 29.762 -0.354 0.000 1.464 486 H HN -0.063 nan 8.280 nan 0.000 0.573 487 R N 2.860 123.391 120.500 0.050 0.000 2.740 487 R HA 0.385 4.746 4.340 0.035 0.000 0.282 487 R C -0.177 176.093 176.300 -0.049 0.000 0.969 487 R CA -0.970 55.147 56.100 0.028 0.000 0.918 487 R CB 1.646 31.943 30.300 -0.005 0.000 1.175 487 R HN 0.669 nan 8.270 nan 0.000 0.464 488 R N 1.376 121.789 120.500 -0.146 0.000 2.389 488 R HA 0.286 4.647 4.340 0.035 0.000 0.295 488 R C -0.228 175.997 176.300 -0.125 0.000 1.075 488 R CA -0.498 55.433 56.100 -0.281 0.000 1.005 488 R CB 0.406 30.443 30.300 -0.438 0.000 0.987 488 R HN 0.201 nan 8.270 nan 0.000 0.452 489 L N 2.730 123.905 121.223 -0.080 0.000 2.381 489 L HA 0.421 4.782 4.340 0.035 0.000 0.274 489 L C -1.560 175.380 176.870 0.118 0.000 0.988 489 L CA -0.538 54.335 54.840 0.056 0.000 0.824 489 L CB 1.967 44.105 42.059 0.132 0.000 1.263 489 L HN 0.476 nan 8.230 nan 0.000 0.410 490 D N 6.033 126.540 120.400 0.179 0.000 2.502 490 D HA 0.588 5.250 4.640 0.035 0.000 0.249 490 D C -0.654 175.911 176.300 0.441 0.000 1.092 490 D CA 0.300 54.477 54.000 0.295 0.000 0.839 490 D CB 2.162 43.163 40.800 0.334 0.000 1.264 490 D HN 0.446 nan 8.370 nan 0.000 0.511 491 I N 2.687 123.549 120.570 0.486 0.000 2.498 491 I HA 0.435 4.626 4.170 0.035 0.000 0.290 491 I C -0.178 176.202 176.117 0.439 0.000 1.032 491 I CA -1.044 60.537 61.300 0.467 0.000 1.073 491 I CB 1.772 40.048 38.000 0.461 0.000 1.251 491 I HN 0.250 nan 8.210 nan 0.000 0.426 492 I N 3.993 124.706 120.570 0.238 0.000 2.474 492 I HA 0.689 4.881 4.170 0.035 0.000 0.294 492 I C -1.043 175.137 176.117 0.105 0.000 1.005 492 I CA -0.927 60.455 61.300 0.136 0.000 1.113 492 I CB 2.058 39.922 38.000 -0.228 0.000 1.289 492 I HN 0.138 nan 8.210 nan 0.000 0.436 493 V N 6.435 126.435 119.914 0.144 0.000 2.357 493 V HA 0.535 4.676 4.120 0.035 0.000 0.284 493 V C 0.080 176.261 176.094 0.144 0.000 1.018 493 V CA -0.528 61.801 62.300 0.049 0.000 0.841 493 V CB 1.503 33.249 31.823 -0.127 0.000 0.991 493 V HN 0.682 nan 8.190 nan 0.000 0.437 494 V N 3.915 123.886 119.914 0.095 0.000 2.823 494 V HA 0.783 4.924 4.120 0.035 0.000 0.312 494 V C -2.841 173.154 176.094 -0.164 0.000 1.072 494 V CA -2.984 59.348 62.300 0.054 0.000 0.937 494 V CB 2.125 33.992 31.823 0.073 0.000 1.013 494 V HN 0.628 nan 8.190 nan 0.000 0.430 495 P HA 0.156 nan 4.420 nan 0.000 0.271 495 P C -0.017 177.192 177.300 -0.153 0.000 1.216 495 P CA 0.128 62.897 63.100 -0.553 0.000 0.771 495 P CB 0.236 31.862 31.700 -0.123 0.000 0.864 496 Y N 3.004 123.156 120.300 -0.247 0.000 2.241 496 Y HA -0.288 4.283 4.550 0.035 0.000 0.286 496 Y C 2.299 178.221 175.900 0.037 0.000 1.166 496 Y CA 2.467 60.515 58.100 -0.087 0.000 1.203 496 Y CB -0.753 37.658 38.460 -0.082 0.000 0.977 496 Y HN 0.388 nan 8.280 nan 0.000 0.529 497 S N -0.876 114.854 115.700 0.050 0.000 2.442 497 S HA -0.175 4.317 4.470 0.035 0.000 0.236 497 S C 1.380 175.982 174.600 0.004 0.000 1.007 497 S CA 1.451 59.663 58.200 0.021 0.000 0.965 497 S CB -0.370 62.863 63.200 0.056 0.000 0.773 497 S HN 0.654 nan 8.310 nan 0.000 0.504 498 E N -0.195 120.020 120.200 0.025 0.000 2.465 498 E HA 0.243 4.614 4.350 0.035 0.000 0.195 498 E C 0.733 177.363 176.600 0.050 0.000 1.028 498 E CA -0.392 56.032 56.400 0.040 0.000 0.899 498 E CB -0.078 29.667 29.700 0.075 0.000 1.032 498 E HN 0.509 nan 8.360 nan 0.000 0.468 499 F N 2.126 121.977 119.950 -0.165 0.000 2.095 499 F HA -0.222 4.326 4.527 0.035 0.000 0.298 499 F C 2.140 177.894 175.800 -0.076 0.000 1.104 499 F CA 1.698 59.599 58.000 -0.166 0.000 1.232 499 F CB -0.374 38.389 39.000 -0.395 0.000 0.987 499 F HN 0.048 nan 8.300 nan 0.000 0.475 500 A N -0.923 121.756 122.820 -0.235 0.000 1.898 500 A HA -0.161 4.180 4.320 0.035 0.000 0.216 500 A C 2.404 179.901 177.584 -0.145 0.000 1.181 500 A CA 1.601 53.479 52.037 -0.265 0.000 0.620 500 A CB -1.573 17.360 19.000 -0.112 0.000 0.819 500 A HN 0.532 nan 8.150 nan 0.000 0.442 501 C N -1.062 118.191 119.300 -0.077 0.000 2.446 501 C HA 0.133 4.614 4.460 0.035 0.000 0.277 501 C C 3.310 178.297 174.990 -0.005 0.000 1.275 501 C CA 0.676 59.671 59.018 -0.040 0.000 1.727 501 C CB -1.213 26.505 27.740 -0.036 0.000 2.010 501 C HN 0.694 nan 8.230 nan 0.000 0.486 502 A N 0.242 123.051 122.820 -0.018 0.000 1.898 502 A HA -0.121 4.220 4.320 0.035 0.000 0.216 502 A C 2.031 179.685 177.584 0.116 0.000 1.181 502 A CA 1.561 53.629 52.037 0.052 0.000 0.620 502 A CB -0.681 18.340 19.000 0.035 0.000 0.819 502 A HN 0.483 nan 8.150 nan 0.000 0.442 503 L N -0.782 120.407 121.223 -0.056 0.000 2.042 503 L HA -0.133 4.228 4.340 0.035 0.000 0.210 503 L C 2.230 179.120 176.870 0.035 0.000 1.076 503 L CA 1.993 56.789 54.840 -0.075 0.000 0.749 503 L CB -0.577 41.233 42.059 -0.415 0.000 0.893 503 L HN 0.348 nan 8.230 nan 0.000 0.432 504 L N -1.280 119.965 121.223 0.036 0.000 2.005 504 L HA -0.215 4.146 4.340 0.035 0.000 0.207 504 L C 2.444 179.394 176.870 0.133 0.000 1.072 504 L CA 2.134 57.031 54.840 0.096 0.000 0.744 504 L CB -1.209 40.891 42.059 0.068 0.000 0.895 504 L HN 0.526 nan 8.230 nan 0.000 0.433 505 Y N -0.551 119.768 120.300 0.032 0.000 2.081 505 Y HA -0.338 4.232 4.550 0.034 0.000 0.280 505 Y C 2.249 178.262 175.900 0.188 0.000 1.163 505 Y CA 2.149 60.284 58.100 0.058 0.000 1.135 505 Y CB -0.975 37.483 38.460 -0.002 0.000 0.970 505 Y HN 0.229 nan 8.280 nan 0.000 0.498 506 F N -0.123 119.599 119.950 -0.379 0.000 2.661 506 F HA -0.104 4.444 4.527 0.034 0.000 0.298 506 F C 1.775 177.431 175.800 -0.240 0.000 1.137 506 F CA 0.878 58.592 58.000 -0.476 0.000 1.454 506 F CB 0.169 39.099 39.000 -0.116 0.000 1.103 506 F HN 0.097 nan 8.300 nan 0.000 0.577 507 T N -0.368 114.158 114.554 -0.047 0.000 3.035 507 T HA 0.197 4.568 4.350 0.035 0.000 0.259 507 T C 1.130 175.778 174.700 -0.086 0.000 1.078 507 T CA 0.709 62.766 62.100 -0.072 0.000 1.132 507 T CB -0.366 68.490 68.868 -0.020 0.000 0.900 507 T HN 0.528 nan 8.240 nan 0.000 0.480 508 G N 1.815 110.590 108.800 -0.042 0.000 2.601 508 G HA2 -0.268 3.713 3.960 0.035 0.000 0.261 508 G HA3 -0.268 3.713 3.960 0.035 0.000 0.261 508 G C 0.345 175.265 174.900 0.034 0.000 1.289 508 G CA -0.081 45.028 45.100 0.015 0.000 0.920 508 G HN 0.980 nan 8.290 nan 0.000 0.571 509 S N -0.118 115.584 115.700 0.003 0.000 2.617 509 S HA 0.622 5.113 4.470 0.035 0.000 0.259 509 S C 1.958 176.624 174.600 0.110 0.000 1.301 509 S CA 0.804 59.040 58.200 0.060 0.000 0.984 509 S CB 1.133 64.404 63.200 0.118 0.000 0.954 509 S HN 2.348 nan 8.310 nan 0.000 0.572 510 A N 0.595 123.478 122.820 0.104 0.000 1.883 510 A HA -0.139 4.202 4.320 0.035 0.000 0.217 510 A C 2.168 179.852 177.584 0.167 0.000 1.186 510 A CA 2.289 54.394 52.037 0.113 0.000 0.624 510 A CB -1.880 17.183 19.000 0.105 0.000 0.822 510 A HN 1.115 nan 8.150 nan 0.000 0.444 511 H N -1.284 117.870 119.070 0.140 0.000 2.387 511 H HA -0.160 4.417 4.556 0.035 0.000 0.299 511 H C 1.656 177.101 175.328 0.194 0.000 1.099 511 H CA 1.900 58.068 56.048 0.199 0.000 1.315 511 H CB -0.563 29.372 29.762 0.287 0.000 1.380 511 H HN 0.503 nan 8.280 nan 0.000 0.513 512 F N 0.799 120.636 119.950 -0.190 0.000 2.095 512 F HA -0.264 4.284 4.527 0.035 0.000 0.298 512 F C 2.097 177.649 175.800 -0.414 0.000 1.104 512 F CA 1.688 59.308 58.000 -0.632 0.000 1.232 512 F CB -0.236 38.306 39.000 -0.763 0.000 0.987 512 F HN 0.156 nan 8.300 nan 0.000 0.475 513 N N 0.781 119.289 118.700 -0.320 0.000 2.069 513 N HA -0.173 4.588 4.740 0.035 0.000 0.191 513 N C 1.863 177.209 175.510 -0.273 0.000 1.031 513 N CA 1.624 54.474 53.050 -0.332 0.000 0.852 513 N CB -0.543 37.913 38.487 -0.052 0.000 1.018 513 N HN 0.361 nan 8.380 nan 0.000 0.423 514 R N 0.484 120.909 120.500 -0.126 0.000 2.083 514 R HA -0.003 4.358 4.340 0.035 0.000 0.237 514 R C 2.393 178.623 176.300 -0.117 0.000 1.137 514 R CA 1.550 57.618 56.100 -0.053 0.000 0.951 514 R CB -0.380 29.968 30.300 0.081 0.000 0.851 514 R HN 0.135 nan 8.270 nan 0.000 0.434 515 S N 0.904 116.487 115.700 -0.195 0.000 2.370 515 S HA -0.214 4.277 4.470 0.035 0.000 0.226 515 S C 1.871 176.323 174.600 -0.246 0.000 1.033 515 S CA 1.653 59.756 58.200 -0.162 0.000 1.011 515 S CB -0.179 62.967 63.200 -0.090 0.000 0.852 515 S HN 0.284 nan 8.310 nan 0.000 0.457 516 M N 1.259 120.566 119.600 -0.488 0.000 2.175 516 M HA -0.045 4.456 4.480 0.035 0.000 0.264 516 M C 1.960 178.075 176.300 -0.310 0.000 1.063 516 M CA 1.385 56.380 55.300 -0.508 0.000 1.119 516 M CB -0.038 32.035 32.600 -0.879 0.000 1.377 516 M HN 0.077 nan 8.290 nan 0.000 0.415 517 R N -0.122 120.227 120.500 -0.251 0.000 2.115 517 R HA 0.014 4.375 4.340 0.035 0.000 0.226 517 R C 2.277 178.514 176.300 -0.105 0.000 1.100 517 R CA 1.173 57.181 56.100 -0.153 0.000 0.980 517 R CB -0.619 29.615 30.300 -0.110 0.000 0.875 517 R HN 0.475 nan 8.270 nan 0.000 0.445 518 A N 1.449 124.214 122.820 -0.093 0.000 1.902 518 A HA -0.151 4.190 4.320 0.035 0.000 0.217 518 A C 2.081 179.631 177.584 -0.056 0.000 1.181 518 A CA 1.013 53.017 52.037 -0.054 0.000 0.623 518 A CB -0.408 18.576 19.000 -0.027 0.000 0.818 518 A HN 0.211 nan 8.150 nan 0.000 0.443 519 L N -0.136 121.042 121.223 -0.075 0.000 2.017 519 L HA -0.049 4.312 4.340 0.035 0.000 0.208 519 L C 2.722 179.553 176.870 -0.065 0.000 1.073 519 L CA 2.196 56.999 54.840 -0.061 0.000 0.745 519 L CB -0.931 41.086 42.059 -0.070 0.000 0.894 519 L HN 0.354 nan 8.230 nan 0.000 0.432 520 A N -0.739 122.026 122.820 -0.092 0.000 1.958 520 A HA -0.325 4.016 4.320 0.035 0.000 0.221 520 A C 2.472 180.023 177.584 -0.055 0.000 1.178 520 A CA 2.295 54.285 52.037 -0.079 0.000 0.642 520 A CB -0.681 18.261 19.000 -0.097 0.000 0.816 520 A HN 0.516 nan 8.150 nan 0.000 0.453 521 K N -0.893 119.476 120.400 -0.052 0.000 2.057 521 K HA -0.136 4.205 4.320 0.035 0.000 0.206 521 K C 2.258 178.839 176.600 -0.033 0.000 1.050 521 K CA 1.792 58.055 56.287 -0.040 0.000 0.935 521 K CB -0.283 32.194 32.500 -0.039 0.000 0.715 521 K HN 0.722 nan 8.250 nan 0.000 0.439 522 T N -1.030 113.506 114.554 -0.031 0.000 2.881 522 T HA -0.081 4.291 4.350 0.035 0.000 0.270 522 T C 1.338 176.026 174.700 -0.020 0.000 1.068 522 T CA 1.009 63.095 62.100 -0.024 0.000 1.131 522 T CB -0.064 68.793 68.868 -0.019 0.000 0.871 522 T HN 0.171 nan 8.240 nan 0.000 0.479 523 K N 0.860 121.246 120.400 -0.023 0.000 2.417 523 K HA 0.367 4.708 4.320 0.035 0.000 0.196 523 K C 1.322 177.911 176.600 -0.019 0.000 1.023 523 K CA 0.276 56.552 56.287 -0.019 0.000 1.122 523 K CB 0.194 32.682 32.500 -0.020 0.000 0.850 523 K HN 0.516 nan 8.250 nan 0.000 0.521 524 G N 1.860 110.647 108.800 -0.021 0.000 2.137 524 G HA2 -0.256 3.725 3.960 0.035 0.000 0.237 524 G HA3 -0.256 3.725 3.960 0.035 0.000 0.237 524 G C 0.129 175.016 174.900 -0.022 0.000 1.002 524 G CA 0.252 45.340 45.100 -0.020 0.000 0.702 524 G HN 0.163 nan 8.290 nan 0.000 0.515 525 M N -0.636 118.947 119.600 -0.029 0.000 2.861 525 M HA 0.789 5.290 4.480 0.035 0.000 0.294 525 M C 0.053 176.331 176.300 -0.037 0.000 1.185 525 M CA -0.942 54.338 55.300 -0.033 0.000 0.809 525 M CB 2.116 34.692 32.600 -0.040 0.000 1.722 525 M HN 0.253 nan 8.290 nan 0.000 0.496 526 S N 1.031 116.708 115.700 -0.039 0.000 2.668 526 S HA 0.607 5.098 4.470 0.035 0.000 0.277 526 S C -1.932 172.639 174.600 -0.048 0.000 1.170 526 S CA -0.675 57.500 58.200 -0.041 0.000 0.994 526 S CB 1.249 64.432 63.200 -0.029 0.000 1.051 526 S HN 0.551 nan 8.310 nan 0.000 0.484 527 L N 5.325 126.509 121.223 -0.065 0.000 2.313 527 L HA 0.881 5.242 4.340 0.035 0.000 0.283 527 L C -0.160 176.667 176.870 -0.070 0.000 1.013 527 L CA 0.302 55.095 54.840 -0.079 0.000 0.816 527 L CB 1.567 43.552 42.059 -0.124 0.000 1.236 527 L HN 0.759 nan 8.230 nan 0.000 0.419 528 S N 2.629 118.291 115.700 -0.063 0.000 2.806 528 S HA 0.495 4.986 4.470 0.035 0.000 0.306 528 S C 0.505 175.020 174.600 -0.141 0.000 1.167 528 S CA -0.213 57.932 58.200 -0.091 0.000 0.847 528 S CB 1.059 64.235 63.200 -0.040 0.000 1.216 528 S HN 0.655 nan 8.310 nan 0.000 0.532 529 E N 0.512 120.519 120.200 -0.320 0.000 2.265 529 E HA -0.189 4.182 4.350 0.035 0.000 0.196 529 E C 1.040 177.438 176.600 -0.337 0.000 0.996 529 E CA 1.275 57.425 56.400 -0.418 0.000 0.832 529 E CB -0.572 28.589 29.700 -0.897 0.000 0.756 529 E HN 0.754 nan 8.360 nan 0.000 0.491 530 H N 0.984 119.989 119.070 -0.108 0.000 2.431 530 H HA 0.472 5.049 4.556 0.035 0.000 0.295 530 H C 1.006 176.307 175.328 -0.045 0.000 1.038 530 H CA 1.089 57.099 56.048 -0.064 0.000 1.360 530 H CB 0.747 30.474 29.762 -0.058 0.000 1.433 530 H HN 0.274 nan 8.280 nan 0.000 0.536 531 A N 0.368 123.225 122.820 0.062 0.000 2.549 531 A HA 0.364 4.706 4.320 0.035 0.000 0.291 531 A C -2.010 175.570 177.584 -0.007 0.000 1.034 531 A CA -0.745 51.306 52.037 0.024 0.000 0.655 531 A CB 0.548 19.568 19.000 0.034 0.000 1.299 531 A HN 0.081 nan 8.150 nan 0.000 0.427 532 L N 1.819 123.030 121.223 -0.019 0.000 2.287 532 L HA 0.808 5.169 4.340 0.035 0.000 0.287 532 L C 0.201 177.058 176.870 -0.021 0.000 1.022 532 L CA 0.608 55.428 54.840 -0.033 0.000 0.814 532 L CB 1.243 43.274 42.059 -0.047 0.000 1.217 532 L HN 1.288 nan 8.230 nan 0.000 0.420 533 S N 1.462 117.149 115.700 -0.022 0.000 2.704 533 S HA 0.800 5.291 4.470 0.035 0.000 0.296 533 S C -0.247 174.341 174.600 -0.019 0.000 1.138 533 S CA -0.226 57.964 58.200 -0.016 0.000 0.875 533 S CB 1.263 64.456 63.200 -0.012 0.000 1.151 533 S HN 0.791 nan 8.310 nan 0.000 0.500 534 T N -0.648 113.897 114.554 -0.015 0.000 2.913 534 T HA 0.720 5.091 4.350 0.035 0.000 0.287 534 T C 0.799 175.489 174.700 -0.016 0.000 1.008 534 T CA -0.264 61.827 62.100 -0.015 0.000 1.067 534 T CB 0.539 69.400 68.868 -0.011 0.000 0.996 534 T HN 1.286 nan 8.240 nan 0.000 0.513 547 P HA 0.297 nan 4.420 nan 0.000 0.253 547 P C 0.875 178.168 177.300 -0.011 0.000 1.170 547 P CA 0.797 63.889 63.100 -0.012 0.000 0.806 547 P CB 0.534 32.228 31.700 -0.011 0.000 0.775 548 G N 3.249 112.042 108.800 -0.012 0.000 2.494 548 G HA2 0.361 4.342 3.960 0.035 0.000 0.270 548 G HA3 0.361 4.342 3.960 0.035 0.000 0.270 548 G C -0.453 174.442 174.900 -0.009 0.000 1.423 548 G CA -0.779 44.314 45.100 -0.010 0.000 1.055 548 G HN 0.406 nan 8.290 nan 0.000 0.536 549 R N -0.955 119.540 120.500 -0.008 0.000 2.393 549 R HA 0.407 4.768 4.340 0.035 0.000 0.310 549 R C -0.935 175.362 176.300 -0.005 0.000 0.968 549 R CA -0.656 55.440 56.100 -0.005 0.000 0.867 549 R CB 2.135 32.433 30.300 -0.004 0.000 1.124 549 R HN 0.208 nan 8.270 nan 0.000 0.450 550 V N 5.480 125.392 119.914 -0.003 0.000 2.521 550 V HA 0.098 4.239 4.120 0.035 0.000 0.286 550 V C 0.680 176.774 176.094 0.001 0.000 1.034 550 V CA 0.029 62.328 62.300 -0.001 0.000 1.045 550 V CB 0.500 32.324 31.823 0.002 0.000 0.974 550 V HN 0.530 nan 8.190 nan 0.000 0.480 551 L N 7.033 128.255 121.223 -0.001 0.000 2.421 551 L HA 0.455 4.816 4.340 0.035 0.000 0.263 551 L C -2.163 174.709 176.870 0.004 0.000 1.122 551 L CA -1.802 53.038 54.840 0.000 0.000 0.804 551 L CB 1.142 43.199 42.059 -0.004 0.000 1.150 551 L HN 0.451 nan 8.230 nan 0.000 0.457 552 P HA 0.173 nan 4.420 nan 0.000 0.287 552 P C -0.697 176.610 177.300 0.012 0.000 1.294 552 P CA -0.276 62.831 63.100 0.012 0.000 0.776 552 P CB 0.753 32.462 31.700 0.015 0.000 0.889 553 T N 0.137 114.696 114.554 0.008 0.000 3.418 553 T HA 0.340 4.711 4.350 0.035 0.000 0.315 553 T C -2.233 172.468 174.700 0.002 0.000 1.447 553 T CA -1.824 60.281 62.100 0.008 0.000 1.641 553 T CB 0.654 69.522 68.868 -0.000 0.000 0.904 553 T HN 0.007 nan 8.240 nan 0.000 0.640 554 P HA 0.019 nan 4.420 nan 0.000 0.220 554 P C 0.813 178.118 177.300 0.009 0.000 1.148 554 P CA 1.147 64.252 63.100 0.007 0.000 0.803 554 P CB 0.138 31.854 31.700 0.025 0.000 0.782 555 T N -5.413 109.149 114.554 0.014 0.000 2.883 555 T HA 0.316 4.687 4.350 0.035 0.000 0.296 555 T C 0.848 175.576 174.700 0.048 0.000 1.117 555 T CA -0.818 61.290 62.100 0.012 0.000 1.006 555 T CB 1.750 70.621 68.868 0.005 0.000 1.191 555 T HN -0.152 nan 8.240 nan 0.000 0.508 556 E N 0.501 120.750 120.200 0.082 0.000 2.085 556 E HA -0.178 4.193 4.350 0.035 0.000 0.194 556 E C 1.811 178.669 176.600 0.430 0.000 0.994 556 E CA 1.351 57.901 56.400 0.249 0.000 0.801 556 E CB -0.148 29.772 29.700 0.365 0.000 0.743 556 E HN 0.627 nan 8.360 nan 0.000 0.453 557 K N 0.773 121.340 120.400 0.279 0.000 2.103 557 K HA -0.175 4.166 4.320 0.035 0.000 0.207 557 K C 1.781 178.535 176.600 0.255 0.000 1.048 557 K CA 1.517 57.961 56.287 0.263 0.000 0.930 557 K CB -0.013 32.440 32.500 -0.078 0.000 0.716 557 K HN 0.106 nan 8.250 nan 0.000 0.444 558 D N 0.298 120.788 120.400 0.150 0.000 2.123 558 D HA -0.144 4.517 4.640 0.035 0.000 0.196 558 D C 1.969 178.333 176.300 0.107 0.000 0.992 558 D CA 1.155 55.216 54.000 0.103 0.000 0.833 558 D CB -0.211 40.623 40.800 0.056 0.000 0.954 558 D HN -0.028 nan 8.370 nan 0.000 0.455 559 V N 0.836 120.814 119.914 0.106 0.000 2.295 559 V HA -0.247 3.894 4.120 0.035 0.000 0.246 559 V C 2.260 178.344 176.094 -0.016 0.000 1.049 559 V CA 1.393 63.693 62.300 0.000 0.000 1.024 559 V CB -0.690 31.078 31.823 -0.092 0.000 0.648 559 V HN 0.051 nan 8.190 nan 0.000 0.447 560 F N 0.287 120.281 119.950 0.074 0.000 2.095 560 F HA -0.194 4.355 4.527 0.035 0.000 0.298 560 F C 2.672 178.511 175.800 0.065 0.000 1.104 560 F CA 2.300 60.350 58.000 0.083 0.000 1.232 560 F CB -0.521 38.569 39.000 0.151 0.000 0.987 560 F HN -0.035 nan 8.300 nan 0.000 0.475 561 R N 0.793 121.448 120.500 0.258 0.000 2.080 561 R HA -0.187 4.174 4.340 0.035 0.000 0.236 561 R C 2.126 178.481 176.300 0.091 0.000 1.137 561 R CA 1.667 57.857 56.100 0.150 0.000 0.943 561 R CB -0.670 29.698 30.300 0.113 0.000 0.846 561 R HN 0.312 nan 8.270 nan 0.000 0.431 562 L N 0.719 121.980 121.223 0.064 0.000 2.353 562 L HA -0.134 4.227 4.340 0.035 0.000 0.220 562 L C 1.831 178.708 176.870 0.012 0.000 1.133 562 L CA 0.732 55.589 54.840 0.028 0.000 0.798 562 L CB -0.088 41.977 42.059 0.011 0.000 0.922 562 L HN 0.311 nan 8.230 nan 0.000 0.445 563 L N -0.745 120.484 121.223 0.009 0.000 2.607 563 L HA 0.223 4.584 4.340 0.035 0.000 0.228 563 L C 1.311 178.197 176.870 0.027 0.000 1.123 563 L CA 0.326 55.160 54.840 -0.011 0.000 0.890 563 L CB -0.132 41.883 42.059 -0.073 0.000 1.103 563 L HN 0.395 nan 8.230 nan 0.000 0.468 564 G N 1.054 109.888 108.800 0.057 0.000 2.160 564 G HA2 -0.258 3.723 3.960 0.035 0.000 0.244 564 G HA3 -0.258 3.723 3.960 0.035 0.000 0.244 564 G C -0.093 174.869 174.900 0.102 0.000 1.022 564 G CA 0.001 45.142 45.100 0.069 0.000 0.741 564 G HN 0.236 nan 8.290 nan 0.000 0.508 565 L N -0.233 121.083 121.223 0.156 0.000 2.330 565 L HA 0.571 4.932 4.340 0.035 0.000 0.271 565 L C -2.002 175.013 176.870 0.241 0.000 1.013 565 L CA -2.564 52.410 54.840 0.223 0.000 0.816 565 L CB 1.904 44.157 42.059 0.323 0.000 1.287 565 L HN -0.125 nan 8.230 nan 0.000 0.435 566 P HA 0.049 nan 4.420 nan 0.000 0.276 566 P C -0.975 176.336 177.300 0.018 0.000 1.230 566 P CA -0.164 63.003 63.100 0.111 0.000 0.776 566 P CB 0.235 31.980 31.700 0.075 0.000 0.888 567 Y N 3.752 123.928 120.300 -0.206 0.000 2.683 567 Y HA 0.018 4.589 4.550 0.035 0.000 0.340 567 Y C 0.491 176.043 175.900 -0.581 0.000 1.245 567 Y CA 0.503 58.230 58.100 -0.621 0.000 1.485 567 Y CB 0.543 38.772 38.460 -0.385 0.000 1.328 567 Y HN 0.291 nan 8.280 nan 0.000 0.603 568 R N 4.834 124.258 120.500 -1.792 0.000 2.561 568 R HA 0.212 4.573 4.340 0.035 0.000 0.297 568 R C -0.768 174.767 176.300 -1.275 0.000 0.969 568 R CA -1.069 54.382 56.100 -1.083 0.000 0.879 568 R CB 1.525 31.446 30.300 -0.631 0.000 1.178 568 R HN 0.676 nan 8.270 nan 0.000 0.445 569 E N 3.052 122.893 120.200 -0.599 0.000 2.437 569 E HA -0.031 4.340 4.350 0.035 0.000 0.263 569 E C -1.659 174.745 176.600 -0.326 0.000 1.030 569 E CA -1.333 54.887 56.400 -0.301 0.000 0.934 569 E CB 0.471 30.105 29.700 -0.111 0.000 0.943 569 E HN 0.308 nan 8.360 nan 0.000 0.444 570 P HA -0.231 nan 4.420 nan 0.000 0.216 570 P C 1.037 178.209 177.300 -0.214 0.000 1.154 570 P CA 2.219 65.191 63.100 -0.213 0.000 0.865 570 P CB 0.121 31.752 31.700 -0.115 0.000 0.789 571 A N -0.258 122.470 122.820 -0.154 0.000 2.070 571 A HA -0.170 4.171 4.320 0.035 0.000 0.220 571 A C 1.839 179.361 177.584 -0.103 0.000 1.159 571 A CA 1.338 53.306 52.037 -0.114 0.000 0.656 571 A CB -0.832 18.117 19.000 -0.084 0.000 0.800 571 A HN 0.112 nan 8.150 nan 0.000 0.453 572 E N -0.296 119.816 120.200 -0.146 0.000 2.494 572 E HA 0.025 4.396 4.350 0.035 0.000 0.193 572 E C 0.927 177.450 176.600 -0.129 0.000 1.074 572 E CA 0.193 56.538 56.400 -0.092 0.000 0.867 572 E CB -0.009 29.623 29.700 -0.113 0.000 0.924 572 E HN 0.621 nan 8.360 nan 0.000 0.502 573 R N 0.383 120.678 120.500 -0.342 0.000 2.468 573 R HA 0.074 4.435 4.340 0.035 0.000 0.280 573 R C 0.159 176.235 176.300 -0.373 0.000 0.963 573 R CA -0.072 55.554 56.100 -0.790 0.000 1.083 573 R CB 0.264 29.861 30.300 -1.172 0.000 1.200 573 R HN -0.095 nan 8.270 nan 0.000 0.541 574 D N 0.569 120.978 120.400 0.016 0.000 2.934 574 D HA -0.002 4.659 4.640 0.035 0.000 0.237 574 D C -0.397 176.113 176.300 0.351 0.000 1.158 574 D CA -0.091 53.979 54.000 0.116 0.000 0.971 574 D CB 0.141 40.977 40.800 0.059 0.000 1.123 574 D HN -0.002 nan 8.370 nan 0.000 0.467 575 W N 0.000 121.337 121.300 0.061 0.000 2.388 575 W HA 0.000 4.681 4.660 0.034 0.000 0.303 575 W CA 0.000 57.453 57.345 0.180 0.000 1.226 575 W CB 0.000 29.632 29.460 0.286 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535