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 2zv8_1_A DATA FIRST_RESID 238 DATA SEQUENCE PAWEIPRESI KLVKKLGAGQ FGEVWMGYYN NSTKVAVKTL KPGTMSVQAF DATA SEQUENCE LEEANLMKTL QHDKLVRLYA VVTKEEPIYI ITEFMAKGSL LDFLKSDEGG DATA SEQUENCE KVLLPKLIDF SAQIAEGMAY IERKNYIHRD LRAANVLVSE SLMCKIADFG DATA SEQUENCE LARVIXXXXX XXREGAKFPI KWTAPEAINF GCFTIKSNVW SFGILLYEIV DATA SEQUENCE TYGKIPYPGR TNADVMSALS QGYRMPRMEN CPDELYDIMK MCWKEKAEER DATA SEQUENCE PTFDYLQSVL DDFY 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.350 177.300 0.083 0.000 1.155 238 P CA 0.000 63.188 63.100 0.146 0.000 0.800 238 P CB 0.000 31.892 31.700 0.320 0.000 0.726 239 A N -0.973 121.844 122.820 -0.005 0.000 2.797 239 A HA 0.417 4.748 4.320 0.018 0.000 0.287 239 A C 0.234 177.645 177.584 -0.288 0.000 1.369 239 A CA -0.276 51.677 52.037 -0.140 0.000 0.968 239 A CB -1.154 17.720 19.000 -0.212 0.000 1.069 239 A HN 0.462 nan 8.150 nan 0.000 0.571 240 W N -0.798 120.506 121.300 0.007 0.000 2.975 240 W HA 0.284 4.953 4.660 0.015 0.000 0.316 240 W C 0.742 177.273 176.519 0.020 0.000 1.131 240 W CA -0.186 57.163 57.345 0.006 0.000 1.624 240 W CB 0.567 30.028 29.460 0.003 0.000 1.038 240 W HN 0.392 nan 8.180 nan 0.000 0.571 241 E N 2.430 122.756 120.200 0.209 0.000 2.338 241 E HA 0.325 4.686 4.350 0.018 0.000 0.272 241 E C -0.238 176.437 176.600 0.125 0.000 1.029 241 E CA 0.002 56.493 56.400 0.151 0.000 0.872 241 E CB 0.315 30.081 29.700 0.110 0.000 1.015 241 E HN 0.232 nan 8.360 nan 0.000 0.417 242 I N 0.712 121.369 120.570 0.146 0.000 2.828 242 I HA 0.646 4.827 4.170 0.018 0.000 0.302 242 I C -2.493 173.710 176.117 0.144 0.000 1.101 242 I CA -3.070 58.333 61.300 0.170 0.000 1.031 242 I CB 2.174 40.339 38.000 0.275 0.000 1.231 242 I HN 0.310 nan 8.210 nan 0.000 0.427 243 P HA 0.213 nan 4.420 nan 0.000 0.271 243 P C 0.222 177.579 177.300 0.096 0.000 1.216 243 P CA -0.396 62.752 63.100 0.080 0.000 0.776 243 P CB 0.869 32.601 31.700 0.053 0.000 0.881 244 R N 1.898 122.432 120.500 0.056 0.000 2.139 244 R HA -0.228 4.123 4.340 0.018 0.000 0.243 244 R C 1.131 177.485 176.300 0.090 0.000 1.145 244 R CA 1.743 57.883 56.100 0.066 0.000 0.976 244 R CB -0.113 30.174 30.300 -0.022 0.000 0.866 244 R HN 0.432 nan 8.270 nan 0.000 0.449 245 E N -0.096 120.133 120.200 0.049 0.000 2.204 245 E HA -0.120 4.241 4.350 0.018 0.000 0.195 245 E C 1.637 178.245 176.600 0.014 0.000 0.990 245 E CA 1.504 57.920 56.400 0.026 0.000 0.821 245 E CB 0.018 29.721 29.700 0.005 0.000 0.750 245 E HN 0.398 nan 8.360 nan 0.000 0.477 246 S N -0.230 115.481 115.700 0.019 0.000 2.701 246 S HA 0.137 4.618 4.470 0.018 0.000 0.220 246 S C 0.504 175.094 174.600 -0.017 0.000 0.954 246 S CA -0.169 57.985 58.200 -0.076 0.000 0.936 246 S CB -0.303 62.820 63.200 -0.129 0.000 0.777 246 S HN 0.060 nan 8.310 nan 0.000 0.518 247 I N 0.740 121.371 120.570 0.102 0.000 2.582 247 I HA 0.433 4.614 4.170 0.018 0.000 0.292 247 I C -0.758 175.421 176.117 0.103 0.000 1.066 247 I CA -0.797 60.592 61.300 0.148 0.000 1.053 247 I CB 2.472 40.611 38.000 0.231 0.000 1.241 247 I HN -0.070 nan 8.210 nan 0.000 0.421 248 K N 6.308 126.768 120.400 0.100 0.000 2.358 248 K HA 0.586 4.917 4.320 0.018 0.000 0.260 248 K C -1.422 175.214 176.600 0.061 0.000 0.956 248 K CA -0.758 55.574 56.287 0.075 0.000 0.834 248 K CB 1.995 34.553 32.500 0.096 0.000 1.102 248 K HN 0.312 nan 8.250 nan 0.000 0.431 249 L N 3.208 124.411 121.223 -0.034 0.000 2.290 249 L HA 0.180 4.531 4.340 0.018 0.000 0.284 249 L C 0.896 177.826 176.870 0.100 0.000 1.078 249 L CA -0.095 54.714 54.840 -0.052 0.000 0.815 249 L CB 1.102 42.904 42.059 -0.428 0.000 1.162 249 L HN 0.495 nan 8.230 nan 0.000 0.435 250 V N 1.206 121.283 119.914 0.272 0.000 2.735 250 V HA 0.194 4.325 4.120 0.018 0.000 0.234 250 V C 0.517 176.858 176.094 0.411 0.000 1.121 250 V CA 0.323 62.794 62.300 0.285 0.000 1.160 250 V CB 0.097 32.039 31.823 0.198 0.000 0.908 250 V HN 0.723 nan 8.190 nan 0.000 0.495 251 K N 1.325 121.909 120.400 0.307 0.000 2.345 251 K HA 0.361 4.692 4.320 0.018 0.000 0.255 251 K C -0.580 175.782 176.600 -0.397 0.000 0.934 251 K CA -0.611 55.684 56.287 0.014 0.000 0.801 251 K CB 1.809 34.302 32.500 -0.012 0.000 1.137 251 K HN 0.092 nan 8.250 nan 0.000 0.424 252 K N 4.879 124.632 120.400 -1.079 0.000 2.322 252 K HA 0.138 4.469 4.320 0.018 0.000 0.283 252 K C 0.219 176.443 176.600 -0.628 0.000 1.042 252 K CA -0.061 55.325 56.287 -1.502 0.000 0.958 252 K CB 0.604 32.224 32.500 -1.467 0.000 0.984 252 K HN 0.649 nan 8.250 nan 0.000 0.473 253 L N 2.272 123.215 121.223 -0.468 0.000 2.467 253 L HA 0.317 4.668 4.340 0.018 0.000 0.213 253 L C 1.055 177.828 176.870 -0.162 0.000 1.053 253 L CA -0.011 54.704 54.840 -0.210 0.000 0.847 253 L CB 0.651 42.654 42.059 -0.093 0.000 1.075 253 L HN 0.764 nan 8.230 nan 0.000 0.479 254 G N -1.064 107.637 108.800 -0.165 0.000 2.690 254 G HA2 0.678 4.649 3.960 0.018 0.000 0.291 254 G HA3 0.678 4.649 3.960 0.018 0.000 0.291 254 G C -1.018 173.842 174.900 -0.068 0.000 1.403 254 G CA 0.224 45.270 45.100 -0.090 0.000 0.864 254 G HN 0.058 nan 8.290 nan 0.000 0.480 255 A N -0.737 122.059 122.820 -0.039 0.000 3.804 255 A HA 1.058 5.389 4.320 0.018 0.000 0.174 255 A C 0.842 178.422 177.584 -0.006 0.000 1.510 255 A CA 0.287 52.314 52.037 -0.016 0.000 1.542 255 A CB 0.443 19.427 19.000 -0.027 0.000 1.611 255 A HN 2.735 nan 8.150 nan 0.000 0.626 256 G N -4.951 103.827 108.800 -0.036 0.000 2.515 256 G HA2 0.449 4.420 3.960 0.018 0.000 0.686 256 G HA3 0.449 4.420 3.960 0.018 0.000 0.686 256 G C 0.338 175.151 174.900 -0.145 0.000 1.274 256 G CA 0.661 45.713 45.100 -0.080 0.000 0.874 256 G HN 1.616 nan 8.290 nan 0.000 0.631 257 Q N -0.725 118.874 119.800 -0.335 0.000 2.167 257 Q HA 0.253 4.604 4.340 0.018 0.000 0.202 257 Q C 2.177 177.951 176.000 -0.377 0.000 0.970 257 Q CA 2.478 58.010 55.803 -0.452 0.000 0.855 257 Q CB -0.377 27.934 28.738 -0.711 0.000 0.911 257 Q HN 1.087 nan 8.270 nan 0.000 0.438 258 F N -0.730 119.224 119.950 0.007 0.000 2.765 258 F HA 0.514 5.052 4.527 0.017 0.000 0.302 258 F C 1.428 177.210 175.800 -0.030 0.000 1.111 258 F CA 0.224 58.223 58.000 -0.003 0.000 1.359 258 F CB 0.546 39.569 39.000 0.040 0.000 1.097 258 F HN 0.500 nan 8.300 nan 0.000 0.577 259 G N -0.237 108.627 108.800 0.106 0.000 2.278 259 G HA2 0.103 4.074 3.960 0.018 0.000 0.265 259 G HA3 0.103 4.074 3.960 0.018 0.000 0.265 259 G C -1.282 173.688 174.900 0.115 0.000 1.329 259 G CA -1.045 44.105 45.100 0.082 0.000 1.017 259 G HN 0.053 nan 8.290 nan 0.000 0.472 260 E N -1.569 118.730 120.200 0.166 0.000 2.339 260 E HA 0.671 5.031 4.350 0.018 0.000 0.262 260 E C -1.102 175.641 176.600 0.238 0.000 0.934 260 E CA -0.993 55.526 56.400 0.200 0.000 0.802 260 E CB 2.921 32.823 29.700 0.336 0.000 1.275 260 E HN 0.426 nan 8.360 nan 0.000 0.427 261 V N 1.169 121.175 119.914 0.154 0.000 2.588 261 V HA 0.410 4.540 4.120 0.018 0.000 0.304 261 V C -1.380 174.760 176.094 0.077 0.000 1.042 261 V CA -0.831 61.561 62.300 0.154 0.000 0.877 261 V CB 0.950 32.818 31.823 0.074 0.000 0.996 261 V HN 0.599 nan 8.190 nan 0.000 0.425 262 W N 3.707 125.005 121.300 -0.004 0.000 2.819 262 W HA 0.649 5.319 4.660 0.017 0.000 0.337 262 W C 0.019 176.540 176.519 0.004 0.000 1.077 262 W CA -0.775 56.562 57.345 -0.014 0.000 1.226 262 W CB 1.888 31.307 29.460 -0.069 0.000 1.419 262 W HN 0.343 nan 8.180 nan 0.000 0.502 263 M N 2.966 122.689 119.600 0.205 0.000 2.238 263 M HA 0.551 5.042 4.480 0.018 0.000 0.347 263 M C 0.132 176.421 176.300 -0.018 0.000 1.173 263 M CA 0.917 56.247 55.300 0.050 0.000 1.147 263 M CB 0.203 32.760 32.600 -0.072 0.000 1.547 263 M HN 0.698 nan 8.290 nan 0.000 0.455 264 G N 3.475 112.135 108.800 -0.233 0.000 2.619 264 G HA2 0.600 4.571 3.960 0.018 0.000 0.305 264 G HA3 0.600 4.571 3.960 0.018 0.000 0.305 264 G C -2.443 172.174 174.900 -0.472 0.000 1.330 264 G CA -0.461 44.517 45.100 -0.204 0.000 0.789 264 G HN 0.610 nan 8.290 nan 0.000 0.487 265 Y N -0.740 119.582 120.300 0.037 0.000 2.386 265 Y HA 0.432 4.991 4.550 0.015 0.000 0.334 265 Y C -1.001 174.964 175.900 0.109 0.000 1.002 265 Y CA -0.792 57.341 58.100 0.056 0.000 1.068 265 Y CB 2.299 40.764 38.460 0.008 0.000 1.203 265 Y HN 0.636 nan 8.280 nan 0.000 0.443 266 Y N 5.361 125.770 120.300 0.180 0.000 2.486 266 Y HA 0.165 4.725 4.550 0.017 0.000 0.348 266 Y C 0.421 176.383 175.900 0.104 0.000 1.000 266 Y CA -1.189 56.988 58.100 0.129 0.000 1.253 266 Y CB -0.009 38.515 38.460 0.107 0.000 1.140 266 Y HN 0.795 nan 8.280 nan 0.000 0.526 267 N N 5.146 123.608 118.700 -0.397 0.000 2.696 267 N HA -0.395 4.356 4.740 0.018 0.000 0.271 267 N C -0.019 175.412 175.510 -0.132 0.000 0.997 267 N CA 1.233 54.098 53.050 -0.308 0.000 0.801 267 N CB -1.508 36.687 38.487 -0.486 0.000 0.913 267 N HN 0.984 nan 8.380 nan 0.000 0.557 268 N N -2.368 116.310 118.700 -0.037 0.000 2.282 268 N HA -0.309 4.441 4.740 0.018 0.000 0.222 268 N C 0.592 176.051 175.510 -0.084 0.000 0.937 268 N CA 2.118 55.103 53.050 -0.109 0.000 2.775 268 N CB -1.678 36.731 38.487 -0.131 0.000 0.817 268 N HN 0.532 nan 8.380 nan 0.000 0.463 269 S N 0.095 115.795 115.700 0.000 0.000 2.387 269 S HA 0.032 4.513 4.470 0.018 0.000 0.226 269 S C 0.763 175.445 174.600 0.136 0.000 1.026 269 S CA 1.125 59.346 58.200 0.036 0.000 0.972 269 S CB 0.223 63.439 63.200 0.027 0.000 0.814 269 S HN 0.480 nan 8.310 nan 0.000 0.477 270 T N 2.004 116.699 114.554 0.235 0.000 2.807 270 T HA 0.340 4.701 4.350 0.018 0.000 0.279 270 T C -0.591 174.296 174.700 0.312 0.000 0.993 270 T CA -0.567 61.683 62.100 0.249 0.000 0.970 270 T CB 1.894 70.870 68.868 0.180 0.000 0.950 270 T HN 0.025 nan 8.240 nan 0.000 0.441 271 K N 2.978 123.504 120.400 0.210 0.000 2.339 271 K HA 0.506 4.837 4.320 0.018 0.000 0.286 271 K C -0.205 176.420 176.600 0.042 0.000 1.050 271 K CA -0.426 55.798 56.287 -0.103 0.000 0.956 271 K CB 0.276 32.672 32.500 -0.173 0.000 0.990 271 K HN 0.505 nan 8.250 nan 0.000 0.475 272 V N 0.011 119.888 119.914 -0.062 0.000 3.130 272 V HA 0.862 4.993 4.120 0.018 0.000 0.310 272 V C -1.014 175.165 176.094 0.142 0.000 1.158 272 V CA -1.187 61.205 62.300 0.153 0.000 1.029 272 V CB 1.701 33.662 31.823 0.231 0.000 1.057 272 V HN 0.766 nan 8.190 nan 0.000 0.436 273 A N 1.600 124.543 122.820 0.204 0.000 2.317 273 A HA 0.855 5.185 4.320 0.018 0.000 0.327 273 A C -0.623 177.030 177.584 0.114 0.000 1.178 273 A CA -0.670 51.486 52.037 0.198 0.000 0.817 273 A CB 1.435 20.533 19.000 0.164 0.000 1.189 273 A HN 1.424 nan 8.150 nan 0.000 0.489 274 V N 3.193 123.172 119.914 0.108 0.000 2.350 274 V HA 0.313 4.443 4.120 0.018 0.000 0.285 274 V C 0.181 176.336 176.094 0.102 0.000 1.014 274 V CA -0.620 61.702 62.300 0.036 0.000 0.831 274 V CB 1.272 32.998 31.823 -0.161 0.000 1.000 274 V HN 0.902 nan 8.190 nan 0.000 0.433 275 K N 2.988 123.480 120.400 0.153 0.000 2.248 275 K HA 0.462 4.793 4.320 0.018 0.000 0.281 275 K C -0.305 176.516 176.600 0.368 0.000 1.054 275 K CA -0.178 56.264 56.287 0.258 0.000 0.903 275 K CB 0.858 33.516 32.500 0.262 0.000 1.077 275 K HN 0.698 nan 8.250 nan 0.000 0.474 276 T N 4.690 119.418 114.554 0.291 0.000 2.795 276 T HA 0.227 4.587 4.350 0.018 0.000 0.282 276 T C -0.844 173.859 174.700 0.004 0.000 0.980 276 T CA -0.642 61.593 62.100 0.225 0.000 1.012 276 T CB 0.708 69.689 68.868 0.189 0.000 0.936 276 T HN 0.435 nan 8.240 nan 0.000 0.457 277 L N 4.113 125.142 121.223 -0.324 0.000 2.265 277 L HA 0.464 4.814 4.340 0.018 0.000 0.288 277 L C 0.285 177.009 176.870 -0.244 0.000 1.058 277 L CA -0.383 54.055 54.840 -0.670 0.000 0.809 277 L CB 0.483 41.743 42.059 -1.331 0.000 1.179 277 L HN 0.484 nan 8.230 nan 0.000 0.429 278 K N 7.914 128.237 120.400 -0.129 0.000 2.336 278 K HA 0.282 4.613 4.320 0.018 0.000 0.290 278 K C -2.232 174.334 176.600 -0.056 0.000 1.067 278 K CA -1.522 54.737 56.287 -0.047 0.000 0.962 278 K CB 0.363 32.861 32.500 -0.003 0.000 1.008 278 K HN 0.471 nan 8.250 nan 0.000 0.467 279 P HA -0.000 nan 4.420 nan 0.000 0.264 279 P C 0.519 177.807 177.300 -0.020 0.000 1.193 279 P CA 0.715 63.786 63.100 -0.047 0.000 0.763 279 P CB 1.061 32.738 31.700 -0.038 0.000 0.810 280 G N 2.183 110.976 108.800 -0.012 0.000 2.279 280 G HA2 -0.270 3.701 3.960 0.018 0.000 0.223 280 G HA3 -0.270 3.701 3.960 0.018 0.000 0.223 280 G C 1.060 175.977 174.900 0.027 0.000 1.015 280 G CA 0.490 45.594 45.100 0.006 0.000 0.621 280 G HN 0.477 nan 8.290 nan 0.000 0.506 281 T N 1.943 116.523 114.554 0.044 0.000 2.613 281 T HA 0.294 4.654 4.350 0.018 0.000 0.248 281 T C 1.605 176.385 174.700 0.132 0.000 1.107 281 T CA 1.135 63.304 62.100 0.114 0.000 1.238 281 T CB -0.127 68.850 68.868 0.181 0.000 0.899 281 T HN 0.303 nan 8.240 nan 0.000 0.400 282 M N 1.479 121.149 119.600 0.116 0.000 2.202 282 M HA 0.251 4.742 4.480 0.018 0.000 0.316 282 M C 0.698 177.010 176.300 0.020 0.000 1.138 282 M CA -0.230 55.088 55.300 0.029 0.000 1.151 282 M CB 0.855 33.450 32.600 -0.010 0.000 1.422 282 M HN 0.232 nan 8.290 nan 0.000 0.471 283 S N 0.264 115.974 115.700 0.015 0.000 2.579 283 S HA 0.092 4.573 4.470 0.018 0.000 0.275 283 S C 1.003 175.639 174.600 0.059 0.000 1.345 283 S CA -0.720 57.494 58.200 0.024 0.000 1.031 283 S CB 0.793 64.001 63.200 0.014 0.000 0.892 283 S HN 0.480 nan 8.310 nan 0.000 0.529 284 V N 4.321 124.269 119.914 0.057 0.000 2.453 284 V HA -0.156 3.975 4.120 0.018 0.000 0.247 284 V C 2.597 178.761 176.094 0.117 0.000 1.048 284 V CA 2.181 64.542 62.300 0.103 0.000 1.049 284 V CB -0.994 30.867 31.823 0.063 0.000 0.672 284 V HN 0.986 nan 8.190 nan 0.000 0.457 285 Q N 1.075 120.911 119.800 0.059 0.000 2.119 285 Q HA -0.126 4.225 4.340 0.018 0.000 0.201 285 Q C 2.087 178.097 176.000 0.017 0.000 0.972 285 Q CA 2.118 57.939 55.803 0.031 0.000 0.847 285 Q CB -0.468 28.277 28.738 0.012 0.000 0.903 285 Q HN 0.485 nan 8.270 nan 0.000 0.433 286 A N 0.420 123.254 122.820 0.023 0.000 1.929 286 A HA -0.086 4.245 4.320 0.018 0.000 0.216 286 A C 1.898 179.485 177.584 0.006 0.000 1.176 286 A CA 1.018 53.049 52.037 -0.010 0.000 0.628 286 A CB -0.863 18.118 19.000 -0.031 0.000 0.816 286 A HN 0.600 nan 8.150 nan 0.000 0.444 287 F N 0.379 120.282 119.950 -0.078 0.000 2.216 287 F HA -0.030 4.508 4.527 0.018 0.000 0.300 287 F C 1.598 177.369 175.800 -0.048 0.000 1.085 287 F CA 1.367 59.327 58.000 -0.067 0.000 1.326 287 F CB -0.111 38.871 39.000 -0.029 0.000 1.027 287 F HN 0.113 nan 8.300 nan 0.000 0.497 288 L N -0.241 120.909 121.223 -0.121 0.000 2.558 288 L HA -0.008 4.343 4.340 0.018 0.000 0.225 288 L C 2.023 178.777 176.870 -0.194 0.000 1.128 288 L CA 0.346 55.063 54.840 -0.205 0.000 0.868 288 L CB -0.447 41.583 42.059 -0.050 0.000 1.006 288 L HN 0.043 nan 8.230 nan 0.000 0.454 289 E N 0.844 120.954 120.200 -0.151 0.000 2.118 289 E HA -0.280 4.080 4.350 0.018 0.000 0.195 289 E C 1.981 178.488 176.600 -0.155 0.000 0.992 289 E CA 1.266 57.590 56.400 -0.128 0.000 0.804 289 E CB 0.101 29.743 29.700 -0.097 0.000 0.741 289 E HN 0.413 nan 8.360 nan 0.000 0.458 290 E N -0.603 119.479 120.200 -0.197 0.000 2.077 290 E HA -0.231 4.130 4.350 0.018 0.000 0.193 290 E C 1.895 178.365 176.600 -0.217 0.000 0.989 290 E CA 1.138 57.432 56.400 -0.176 0.000 0.800 290 E CB -0.175 29.400 29.700 -0.208 0.000 0.746 290 E HN 0.301 nan 8.360 nan 0.000 0.452 291 A N 1.299 123.950 122.820 -0.281 0.000 1.873 291 A HA -0.208 4.123 4.320 0.018 0.000 0.215 291 A C 1.950 179.322 177.584 -0.352 0.000 1.186 291 A CA 1.578 53.424 52.037 -0.317 0.000 0.616 291 A CB -0.706 18.113 19.000 -0.301 0.000 0.823 291 A HN 0.277 nan 8.150 nan 0.000 0.442 292 N N -0.011 118.525 118.700 -0.274 0.000 2.061 292 N HA -0.190 4.561 4.740 0.018 0.000 0.193 292 N C 1.573 176.947 175.510 -0.228 0.000 1.030 292 N CA 1.637 54.544 53.050 -0.239 0.000 0.856 292 N CB -0.703 37.697 38.487 -0.145 0.000 1.023 292 N HN 0.420 nan 8.380 nan 0.000 0.424 293 L N 1.018 122.123 121.223 -0.195 0.000 2.012 293 L HA -0.062 4.289 4.340 0.018 0.000 0.210 293 L C 2.142 178.809 176.870 -0.338 0.000 1.073 293 L CA 1.575 56.306 54.840 -0.181 0.000 0.748 293 L CB -0.525 41.460 42.059 -0.123 0.000 0.891 293 L HN 0.160 nan 8.230 nan 0.000 0.431 294 M N -1.060 118.276 119.600 -0.441 0.000 2.279 294 M HA -0.226 4.265 4.480 0.018 0.000 0.264 294 M C 2.077 178.112 176.300 -0.441 0.000 1.062 294 M CA 1.487 56.464 55.300 -0.540 0.000 1.099 294 M CB -0.385 31.919 32.600 -0.494 0.000 1.394 294 M HN 0.191 nan 8.290 nan 0.000 0.426 295 K N -0.253 119.853 120.400 -0.490 0.000 2.218 295 K HA -0.129 4.202 4.320 0.018 0.000 0.205 295 K C 1.685 178.200 176.600 -0.141 0.000 1.046 295 K CA 1.643 57.665 56.287 -0.442 0.000 0.933 295 K CB -0.262 31.942 32.500 -0.493 0.000 0.728 295 K HN 0.379 nan 8.250 nan 0.000 0.454 296 T N 0.369 114.819 114.554 -0.173 0.000 3.040 296 T HA 0.137 4.497 4.350 0.018 0.000 0.252 296 T C 0.561 175.170 174.700 -0.152 0.000 1.064 296 T CA 0.235 62.268 62.100 -0.111 0.000 1.110 296 T CB 0.268 69.081 68.868 -0.091 0.000 0.921 296 T HN -0.003 nan 8.240 nan 0.000 0.480 297 L N 2.787 123.858 121.223 -0.253 0.000 2.314 297 L HA 0.410 4.761 4.340 0.018 0.000 0.275 297 L C -0.457 176.366 176.870 -0.078 0.000 1.068 297 L CA -0.253 54.483 54.840 -0.173 0.000 0.894 297 L CB 0.448 42.243 42.059 -0.440 0.000 1.275 297 L HN 0.051 nan 8.230 nan 0.000 0.432 298 Q N 3.202 123.031 119.800 0.048 0.000 2.394 298 Q HA 0.453 4.804 4.340 0.018 0.000 0.261 298 Q C -1.064 174.796 176.000 -0.233 0.000 1.023 298 Q CA -0.468 55.300 55.803 -0.058 0.000 0.720 298 Q CB 2.189 30.935 28.738 0.013 0.000 1.241 298 Q HN 0.431 nan 8.270 nan 0.000 0.483 299 H N 0.907 119.712 119.070 -0.443 0.000 3.037 299 H HA 0.084 4.652 4.556 0.020 0.000 0.355 299 H C -0.380 174.781 175.328 -0.278 0.000 1.263 299 H CA -0.386 55.317 56.048 -0.574 0.000 1.129 299 H CB 2.385 31.433 29.762 -1.190 0.000 1.861 299 H HN 0.603 nan 8.280 nan 0.000 0.546 300 D N 0.800 120.902 120.400 -0.497 0.000 2.178 300 D HA -0.088 4.563 4.640 0.018 0.000 0.202 300 D C 0.679 176.987 176.300 0.013 0.000 0.974 300 D CA 1.036 54.912 54.000 -0.206 0.000 0.841 300 D CB 0.446 41.081 40.800 -0.275 0.000 0.953 300 D HN 0.179 nan 8.370 nan 0.000 0.478 301 K N -0.194 120.353 120.400 0.244 0.000 2.500 301 K HA 0.217 4.548 4.320 0.018 0.000 0.206 301 K C -0.659 175.998 176.600 0.096 0.000 1.034 301 K CA -0.168 56.207 56.287 0.147 0.000 1.179 301 K CB 0.454 33.037 32.500 0.138 0.000 0.884 301 K HN 0.170 nan 8.250 nan 0.000 0.493 302 L N 0.143 121.428 121.223 0.103 0.000 2.439 302 L HA 0.247 4.598 4.340 0.018 0.000 0.270 302 L C -0.390 176.533 176.870 0.090 0.000 0.972 302 L CA -0.722 54.203 54.840 0.142 0.000 0.836 302 L CB 2.094 44.266 42.059 0.188 0.000 1.255 302 L HN -0.245 nan 8.230 nan 0.000 0.404 303 V N 4.432 124.406 119.914 0.100 0.000 2.583 303 V HA -0.013 4.118 4.120 0.018 0.000 0.302 303 V C 0.738 176.825 176.094 -0.013 0.000 1.033 303 V CA 0.082 62.394 62.300 0.021 0.000 1.194 303 V CB -0.414 31.419 31.823 0.017 0.000 0.879 303 V HN 0.572 nan 8.190 nan 0.000 0.482 304 R N 3.620 124.055 120.500 -0.108 0.000 2.410 304 R HA 0.422 4.773 4.340 0.018 0.000 0.288 304 R C -0.350 175.807 176.300 -0.239 0.000 1.051 304 R CA -0.915 55.107 56.100 -0.129 0.000 1.021 304 R CB 1.303 31.577 30.300 -0.045 0.000 1.032 304 R HN 0.558 nan 8.270 nan 0.000 0.481 305 L N 2.366 123.497 121.223 -0.154 0.000 2.349 305 L HA 0.099 4.450 4.340 0.018 0.000 0.275 305 L C 0.051 177.007 176.870 0.143 0.000 1.115 305 L CA 0.318 55.080 54.840 -0.129 0.000 0.820 305 L CB 0.415 42.315 42.059 -0.264 0.000 1.135 305 L HN 0.476 nan 8.230 nan 0.000 0.445 306 Y N 3.930 124.303 120.300 0.121 0.000 2.464 306 Y HA 0.654 5.212 4.550 0.013 0.000 0.288 306 Y C 0.932 176.971 175.900 0.232 0.000 1.133 306 Y CA 0.031 58.214 58.100 0.138 0.000 1.223 306 Y CB -0.248 38.209 38.460 -0.005 0.000 1.187 306 Y HN 0.715 nan 8.280 nan 0.000 0.539 307 A N -0.801 122.234 122.820 0.359 0.000 2.483 307 A HA 0.653 4.984 4.320 0.018 0.000 0.294 307 A C -1.650 176.072 177.584 0.229 0.000 1.077 307 A CA -0.121 52.114 52.037 0.330 0.000 0.633 307 A CB 0.483 19.576 19.000 0.156 0.000 1.318 307 A HN 0.130 nan 8.150 nan 0.000 0.455 308 V N -2.521 117.528 119.914 0.225 0.000 3.078 308 V HA 0.913 5.044 4.120 0.018 0.000 0.311 308 V C -0.912 175.292 176.094 0.184 0.000 1.138 308 V CA -0.872 61.538 62.300 0.184 0.000 1.007 308 V CB 1.587 33.484 31.823 0.123 0.000 1.045 308 V HN 1.148 nan 8.190 nan 0.000 0.432 309 V N 2.152 122.171 119.914 0.175 0.000 2.380 309 V HA 0.538 4.669 4.120 0.018 0.000 0.286 309 V C 0.849 176.961 176.094 0.030 0.000 1.015 309 V CA 0.579 62.928 62.300 0.082 0.000 0.834 309 V CB 0.995 32.822 31.823 0.006 0.000 1.009 309 V HN 1.212 nan 8.190 nan 0.000 0.428 310 T N 0.311 114.886 114.554 0.034 0.000 2.975 310 T HA 0.075 4.436 4.350 0.018 0.000 0.261 310 T C 1.430 176.133 174.700 0.006 0.000 0.984 310 T CA 0.237 62.357 62.100 0.033 0.000 0.911 310 T CB 0.161 69.066 68.868 0.060 0.000 1.127 310 T HN 0.463 nan 8.240 nan 0.000 0.514 311 K N 1.546 121.944 120.400 -0.003 0.000 2.148 311 K HA 0.018 4.348 4.320 0.018 0.000 0.204 311 K C 0.152 176.736 176.600 -0.027 0.000 1.050 311 K CA 1.001 57.283 56.287 -0.007 0.000 0.942 311 K CB 0.100 32.600 32.500 -0.001 0.000 0.724 311 K HN 0.487 nan 8.250 nan 0.000 0.446 312 E N -0.276 119.889 120.200 -0.058 0.000 2.244 312 E HA 0.045 4.406 4.350 0.018 0.000 0.266 312 E C -0.052 176.492 176.600 -0.093 0.000 0.914 312 E CA -0.512 55.844 56.400 -0.073 0.000 0.794 312 E CB 1.781 31.427 29.700 -0.089 0.000 1.210 312 E HN 0.084 nan 8.360 nan 0.000 0.414 313 E N 1.895 122.050 120.200 -0.075 0.000 2.095 313 E HA -0.170 4.191 4.350 0.018 0.000 0.212 313 E C -1.433 175.111 176.600 -0.093 0.000 1.044 313 E CA 1.487 57.847 56.400 -0.068 0.000 0.857 313 E CB -1.017 28.653 29.700 -0.051 0.000 0.764 313 E HN 0.279 nan 8.360 nan 0.000 0.462 314 P HA 0.157 nan 4.420 nan 0.000 0.273 314 P C -0.885 176.261 177.300 -0.256 0.000 1.319 314 P CA 0.051 63.062 63.100 -0.149 0.000 0.885 314 P CB 0.322 31.946 31.700 -0.127 0.000 1.015 315 I N 4.720 125.222 120.570 -0.113 0.000 2.496 315 I HA 0.097 4.278 4.170 0.018 0.000 0.285 315 I C 0.285 176.558 176.117 0.260 0.000 1.080 315 I CA 0.076 61.377 61.300 0.002 0.000 1.404 315 I CB -0.052 38.016 38.000 0.114 0.000 1.403 315 I HN 0.252 nan 8.210 nan 0.000 0.539 316 Y N 6.131 126.545 120.300 0.191 0.000 2.409 316 Y HA 0.590 5.151 4.550 0.019 0.000 0.339 316 Y C 0.086 176.124 175.900 0.231 0.000 1.033 316 Y CA -1.520 56.709 58.100 0.214 0.000 1.094 316 Y CB 1.232 39.773 38.460 0.136 0.000 1.210 316 Y HN 0.286 nan 8.280 nan 0.000 0.456 317 I N 4.805 125.600 120.570 0.374 0.000 2.382 317 I HA 0.325 4.505 4.170 0.018 0.000 0.285 317 I C -0.965 175.229 176.117 0.128 0.000 1.007 317 I CA -0.567 60.826 61.300 0.154 0.000 1.142 317 I CB 1.021 39.002 38.000 -0.032 0.000 1.289 317 I HN 0.347 nan 8.210 nan 0.000 0.453 318 I N 6.441 127.085 120.570 0.124 0.000 2.321 318 I HA 0.368 4.548 4.170 0.018 0.000 0.291 318 I C 0.510 176.651 176.117 0.040 0.000 0.998 318 I CA 0.130 61.503 61.300 0.121 0.000 1.227 318 I CB 1.604 39.720 38.000 0.193 0.000 1.368 318 I HN 0.571 nan 8.210 nan 0.000 0.466 319 T N 1.179 115.708 114.554 -0.041 0.000 2.887 319 T HA 0.543 4.904 4.350 0.018 0.000 0.292 319 T C -0.551 173.916 174.700 -0.389 0.000 1.087 319 T CA -1.133 60.813 62.100 -0.257 0.000 1.009 319 T CB 1.343 70.117 68.868 -0.156 0.000 1.203 319 T HN 0.587 nan 8.240 nan 0.000 0.518 320 E N 0.848 120.643 120.200 -0.676 0.000 2.366 320 E HA 0.240 4.601 4.350 0.018 0.000 0.266 320 E C -0.958 175.604 176.600 -0.063 0.000 1.015 320 E CA -0.783 55.359 56.400 -0.430 0.000 0.906 320 E CB 0.176 29.657 29.700 -0.364 0.000 0.979 320 E HN 0.510 nan 8.360 nan 0.000 0.443 321 F N 4.652 124.575 119.950 -0.046 0.000 2.504 321 F HA 0.136 4.671 4.527 0.013 0.000 0.369 321 F C -0.277 175.504 175.800 -0.032 0.000 1.082 321 F CA -0.397 57.583 58.000 -0.034 0.000 1.216 321 F CB 0.632 39.618 39.000 -0.022 0.000 1.108 321 F HN 0.444 nan 8.300 nan 0.000 0.554 322 M N 7.521 126.686 119.600 -0.725 0.000 2.044 322 M HA 0.284 4.775 4.480 0.018 0.000 0.333 322 M C 0.911 176.737 176.300 -0.790 0.000 1.004 322 M CA -0.376 54.593 55.300 -0.552 0.000 0.954 322 M CB 0.576 32.963 32.600 -0.356 0.000 1.468 322 M HN 0.802 nan 8.290 nan 0.000 0.414 323 A N 3.691 126.218 122.820 -0.488 0.000 1.940 323 A HA -0.103 4.228 4.320 0.018 0.000 0.219 323 A C 1.753 179.231 177.584 -0.177 0.000 1.176 323 A CA 1.509 53.398 52.037 -0.247 0.000 0.631 323 A CB -0.073 18.963 19.000 0.060 0.000 0.814 323 A HN 0.683 nan 8.150 nan 0.000 0.446 324 K N -0.565 119.715 120.400 -0.199 0.000 2.417 324 K HA 0.262 4.593 4.320 0.018 0.000 0.196 324 K C 1.085 177.619 176.600 -0.110 0.000 1.023 324 K CA 0.638 56.847 56.287 -0.130 0.000 1.122 324 K CB -0.388 31.928 32.500 -0.306 0.000 0.850 324 K HN 0.672 nan 8.250 nan 0.000 0.521 325 G N 1.679 110.365 108.800 -0.189 0.000 2.598 325 G HA2 -0.304 3.667 3.960 0.018 0.000 0.244 325 G HA3 -0.304 3.667 3.960 0.018 0.000 0.244 325 G C -0.116 174.697 174.900 -0.145 0.000 1.302 325 G CA -0.089 44.920 45.100 -0.150 0.000 0.903 325 G HN 0.355 nan 8.290 nan 0.000 0.575 326 S N -0.704 114.939 115.700 -0.096 0.000 2.584 326 S HA 0.416 4.897 4.470 0.018 0.000 0.270 326 S C 1.504 176.064 174.600 -0.067 0.000 1.346 326 S CA 0.365 58.509 58.200 -0.094 0.000 1.018 326 S CB 1.527 64.686 63.200 -0.068 0.000 0.899 326 S HN 1.833 nan 8.310 nan 0.000 0.542 327 L N 1.484 122.644 121.223 -0.104 0.000 2.093 327 L HA 0.064 4.415 4.340 0.018 0.000 0.208 327 L C 2.095 178.977 176.870 0.020 0.000 1.085 327 L CA 1.433 56.217 54.840 -0.093 0.000 0.755 327 L CB -1.209 40.740 42.059 -0.182 0.000 0.904 327 L HN 0.840 nan 8.230 nan 0.000 0.435 328 L N -0.314 120.916 121.223 0.011 0.000 1.989 328 L HA -0.254 4.097 4.340 0.018 0.000 0.211 328 L C 2.147 179.052 176.870 0.057 0.000 1.071 328 L CA 2.088 56.956 54.840 0.045 0.000 0.749 328 L CB -0.982 41.102 42.059 0.041 0.000 0.890 328 L HN 0.335 nan 8.230 nan 0.000 0.431 329 D N -1.285 119.145 120.400 0.049 0.000 2.117 329 D HA -0.232 4.418 4.640 0.018 0.000 0.197 329 D C 2.051 178.395 176.300 0.075 0.000 0.987 329 D CA 1.431 55.461 54.000 0.049 0.000 0.829 329 D CB -0.380 40.441 40.800 0.035 0.000 0.961 329 D HN 0.371 nan 8.370 nan 0.000 0.460 330 F N 1.573 121.497 119.950 -0.044 0.000 2.069 330 F HA -0.158 4.383 4.527 0.023 0.000 0.298 330 F C 2.192 178.001 175.800 0.016 0.000 1.113 330 F CA 1.194 59.173 58.000 -0.035 0.000 1.214 330 F CB -0.448 38.497 39.000 -0.091 0.000 0.978 330 F HN -0.132 nan 8.300 nan 0.000 0.474 331 L N 0.200 121.441 121.223 0.029 0.000 2.127 331 L HA -0.252 4.098 4.340 0.018 0.000 0.211 331 L C 2.195 179.070 176.870 0.008 0.000 1.089 331 L CA 1.607 56.470 54.840 0.037 0.000 0.757 331 L CB -0.606 41.532 42.059 0.133 0.000 0.899 331 L HN 0.147 nan 8.230 nan 0.000 0.434 332 K N -0.461 119.930 120.400 -0.015 0.000 2.400 332 K HA 0.048 4.379 4.320 0.018 0.000 0.194 332 K C 1.108 177.659 176.600 -0.082 0.000 1.033 332 K CA 0.242 56.514 56.287 -0.026 0.000 1.021 332 K CB 0.115 32.620 32.500 0.007 0.000 0.808 332 K HN 0.350 nan 8.250 nan 0.000 0.505 333 S N 0.991 116.609 115.700 -0.136 0.000 2.608 333 S HA 0.040 4.520 4.470 0.018 0.000 0.261 333 S C 0.607 175.105 174.600 -0.169 0.000 1.314 333 S CA -0.620 57.497 58.200 -0.138 0.000 0.992 333 S CB 0.872 63.988 63.200 -0.140 0.000 0.935 333 S HN -0.034 nan 8.310 nan 0.000 0.564 334 D N 0.638 120.963 120.400 -0.124 0.000 2.117 334 D HA -0.122 4.529 4.640 0.018 0.000 0.197 334 D C 1.806 178.021 176.300 -0.143 0.000 0.987 334 D CA 1.707 55.637 54.000 -0.117 0.000 0.829 334 D CB -0.425 40.331 40.800 -0.073 0.000 0.961 334 D HN 0.871 nan 8.370 nan 0.000 0.460 335 E N 0.291 120.400 120.200 -0.152 0.000 2.051 335 E HA -0.131 4.230 4.350 0.018 0.000 0.192 335 E C 2.160 178.587 176.600 -0.288 0.000 0.991 335 E CA 1.398 57.706 56.400 -0.154 0.000 0.799 335 E CB -0.318 29.335 29.700 -0.079 0.000 0.748 335 E HN 0.251 nan 8.360 nan 0.000 0.449 336 G N 0.089 108.545 108.800 -0.574 0.000 2.422 336 G HA2 -0.195 3.775 3.960 0.018 0.000 0.218 336 G HA3 -0.195 3.775 3.960 0.018 0.000 0.218 336 G C 1.541 176.307 174.900 -0.223 0.000 1.140 336 G CA 0.575 45.274 45.100 -0.669 0.000 0.775 336 G HN 0.425 nan 8.290 nan 0.000 0.545 337 G N 0.403 109.035 108.800 -0.280 0.000 2.498 337 G HA2 -0.111 3.859 3.960 0.018 0.000 0.219 337 G HA3 -0.111 3.859 3.960 0.018 0.000 0.219 337 G C 1.684 176.370 174.900 -0.357 0.000 1.119 337 G CA 0.805 45.643 45.100 -0.436 0.000 0.766 337 G HN 0.496 nan 8.290 nan 0.000 0.552 338 K N -0.500 119.798 120.400 -0.169 0.000 2.379 338 K HA 0.215 4.546 4.320 0.018 0.000 0.194 338 K C 0.522 177.134 176.600 0.019 0.000 1.031 338 K CA -0.304 55.936 56.287 -0.078 0.000 1.037 338 K CB 0.888 33.355 32.500 -0.055 0.000 0.824 338 K HN 0.142 nan 8.250 nan 0.000 0.516 339 V N 2.907 122.879 119.914 0.097 0.000 2.446 339 V HA 0.088 4.218 4.120 0.018 0.000 0.276 339 V C 0.024 176.248 176.094 0.216 0.000 1.030 339 V CA -0.190 62.219 62.300 0.182 0.000 1.033 339 V CB -0.056 31.950 31.823 0.305 0.000 0.993 339 V HN 0.141 nan 8.190 nan 0.000 0.477 340 L N 5.177 126.471 121.223 0.118 0.000 2.479 340 L HA 0.188 4.539 4.340 0.018 0.000 0.248 340 L C 1.333 178.243 176.870 0.067 0.000 1.205 340 L CA -0.366 54.537 54.840 0.105 0.000 0.817 340 L CB 0.711 42.800 42.059 0.049 0.000 1.162 340 L HN 0.697 nan 8.230 nan 0.000 0.486 341 L N 2.651 123.912 121.223 0.063 0.000 2.042 341 L HA -0.092 4.259 4.340 0.018 0.000 0.210 341 L C -0.888 176.019 176.870 0.061 0.000 1.076 341 L CA 1.972 56.838 54.840 0.044 0.000 0.749 341 L CB -1.383 40.726 42.059 0.083 0.000 0.893 341 L HN 0.458 nan 8.230 nan 0.000 0.432 342 P HA -0.261 nan 4.420 nan 0.000 0.215 342 P C 1.421 178.715 177.300 -0.009 0.000 1.163 342 P CA 1.760 64.921 63.100 0.101 0.000 0.894 342 P CB -0.043 31.647 31.700 -0.016 0.000 0.791 343 K N -0.483 119.845 120.400 -0.120 0.000 2.288 343 K HA 0.024 4.355 4.320 0.018 0.000 0.201 343 K C 2.206 178.464 176.600 -0.570 0.000 1.048 343 K CA 0.593 56.671 56.287 -0.347 0.000 0.956 343 K CB -0.914 31.370 32.500 -0.361 0.000 0.746 343 K HN 0.074 nan 8.250 nan 0.000 0.461 344 L N -0.132 120.937 121.223 -0.256 0.000 2.072 344 L HA -0.091 4.260 4.340 0.018 0.000 0.205 344 L C 2.002 178.817 176.870 -0.093 0.000 1.079 344 L CA 1.025 55.803 54.840 -0.102 0.000 0.752 344 L CB -0.362 41.648 42.059 -0.081 0.000 0.906 344 L HN 0.125 nan 8.230 nan 0.000 0.436 345 I N -0.045 120.438 120.570 -0.146 0.000 2.286 345 I HA -0.293 3.888 4.170 0.018 0.000 0.248 345 I C 2.140 178.196 176.117 -0.101 0.000 1.115 345 I CA 1.357 62.538 61.300 -0.198 0.000 1.392 345 I CB -0.369 37.435 38.000 -0.326 0.000 1.065 345 I HN 0.271 nan 8.210 nan 0.000 0.418 346 D N 0.944 121.278 120.400 -0.110 0.000 2.087 346 D HA -0.229 4.422 4.640 0.018 0.000 0.192 346 D C 2.076 178.391 176.300 0.025 0.000 0.993 346 D CA 1.736 55.687 54.000 -0.081 0.000 0.828 346 D CB -0.058 40.637 40.800 -0.175 0.000 0.968 346 D HN 0.103 nan 8.370 nan 0.000 0.448 347 F N 0.879 120.833 119.950 0.008 0.000 2.063 347 F HA -0.238 4.296 4.527 0.012 0.000 0.298 347 F C 2.946 178.762 175.800 0.027 0.000 1.105 347 F CA 1.427 59.431 58.000 0.007 0.000 1.215 347 F CB -1.587 37.414 39.000 0.002 0.000 0.972 347 F HN 0.055 nan 8.300 nan 0.000 0.483 348 S N -0.032 115.800 115.700 0.220 0.000 2.359 348 S HA -0.180 4.301 4.470 0.018 0.000 0.224 348 S C 2.247 177.007 174.600 0.267 0.000 1.035 348 S CA 1.375 59.679 58.200 0.173 0.000 1.018 348 S CB -0.659 62.550 63.200 0.014 0.000 0.876 348 S HN 0.300 nan 8.310 nan 0.000 0.448 349 A N 0.617 123.528 122.820 0.152 0.000 2.015 349 A HA -0.038 4.293 4.320 0.018 0.000 0.219 349 A C 2.200 179.850 177.584 0.109 0.000 1.163 349 A CA 1.387 53.498 52.037 0.122 0.000 0.646 349 A CB -0.662 18.372 19.000 0.055 0.000 0.806 349 A HN 0.738 nan 8.150 nan 0.000 0.448 350 Q N -0.662 119.212 119.800 0.123 0.000 2.119 350 Q HA -0.068 4.283 4.340 0.018 0.000 0.201 350 Q C 1.905 177.950 176.000 0.076 0.000 0.972 350 Q CA 1.404 57.268 55.803 0.102 0.000 0.847 350 Q CB -0.234 28.580 28.738 0.126 0.000 0.903 350 Q HN 0.771 nan 8.270 nan 0.000 0.433 351 I N 0.306 120.948 120.570 0.120 0.000 2.286 351 I HA -0.191 3.990 4.170 0.018 0.000 0.245 351 I C 2.393 178.474 176.117 -0.060 0.000 1.104 351 I CA 0.759 62.109 61.300 0.083 0.000 1.397 351 I CB -0.361 37.778 38.000 0.231 0.000 1.072 351 I HN 0.097 nan 8.210 nan 0.000 0.417 352 A N 0.336 123.130 122.820 -0.044 0.000 1.978 352 A HA -0.280 4.051 4.320 0.018 0.000 0.220 352 A C 2.328 179.807 177.584 -0.174 0.000 1.170 352 A CA 2.010 53.883 52.037 -0.273 0.000 0.636 352 A CB -0.634 18.281 19.000 -0.142 0.000 0.810 352 A HN 0.508 nan 8.150 nan 0.000 0.448 353 E N -0.734 119.420 120.200 -0.076 0.000 2.047 353 E HA -0.109 4.252 4.350 0.018 0.000 0.191 353 E C 2.152 178.654 176.600 -0.163 0.000 0.987 353 E CA 0.944 57.311 56.400 -0.054 0.000 0.799 353 E CB -0.389 29.329 29.700 0.031 0.000 0.752 353 E HN 0.526 nan 8.360 nan 0.000 0.449 354 G N 0.912 109.607 108.800 -0.175 0.000 2.418 354 G HA2 -0.234 3.736 3.960 0.018 0.000 0.217 354 G HA3 -0.234 3.736 3.960 0.018 0.000 0.217 354 G C 1.491 176.236 174.900 -0.258 0.000 1.158 354 G CA 0.743 45.699 45.100 -0.241 0.000 0.771 354 G HN 0.167 nan 8.290 nan 0.000 0.545 355 M N 1.204 120.551 119.600 -0.421 0.000 2.229 355 M HA 0.101 4.592 4.480 0.018 0.000 0.264 355 M C 2.887 178.883 176.300 -0.507 0.000 1.063 355 M CA 0.947 55.813 55.300 -0.724 0.000 1.114 355 M CB -1.102 30.427 32.600 -1.784 0.000 1.387 355 M HN 0.317 nan 8.290 nan 0.000 0.420 356 A N -1.268 121.380 122.820 -0.286 0.000 2.066 356 A HA -0.180 4.151 4.320 0.018 0.000 0.218 356 A C 2.062 179.631 177.584 -0.024 0.000 1.157 356 A CA 0.921 52.930 52.037 -0.047 0.000 0.670 356 A CB -0.885 18.126 19.000 0.019 0.000 0.804 356 A HN 0.531 nan 8.150 nan 0.000 0.453 357 Y N 0.239 120.398 120.300 -0.235 0.000 2.243 357 Y HA -0.038 4.526 4.550 0.023 0.000 0.293 357 Y C 1.838 177.666 175.900 -0.119 0.000 1.124 357 Y CA 1.397 59.367 58.100 -0.216 0.000 1.159 357 Y CB -0.202 37.959 38.460 -0.498 0.000 1.008 357 Y HN 0.224 nan 8.280 nan 0.000 0.527 358 I N 1.019 121.460 120.570 -0.215 0.000 2.286 358 I HA -0.278 3.903 4.170 0.018 0.000 0.248 358 I C 2.414 178.487 176.117 -0.075 0.000 1.115 358 I CA 2.033 63.216 61.300 -0.195 0.000 1.392 358 I CB -0.445 37.546 38.000 -0.015 0.000 1.065 358 I HN 0.458 nan 8.210 nan 0.000 0.418 359 E N 1.078 121.266 120.200 -0.021 0.000 2.158 359 E HA -0.209 4.152 4.350 0.018 0.000 0.191 359 E C 2.315 178.928 176.600 0.023 0.000 0.982 359 E CA 0.593 57.032 56.400 0.066 0.000 0.823 359 E CB -0.221 29.581 29.700 0.171 0.000 0.766 359 E HN 0.332 nan 8.360 nan 0.000 0.468 360 R N 0.568 121.047 120.500 -0.035 0.000 2.115 360 R HA -0.040 4.311 4.340 0.018 0.000 0.230 360 R C 1.783 178.039 176.300 -0.074 0.000 1.111 360 R CA 1.309 57.388 56.100 -0.035 0.000 0.976 360 R CB 0.059 30.348 30.300 -0.019 0.000 0.870 360 R HN -0.027 nan 8.270 nan 0.000 0.445 361 K N 0.259 120.547 120.400 -0.186 0.000 2.487 361 K HA 0.011 4.342 4.320 0.018 0.000 0.192 361 K C -0.285 176.400 176.600 0.142 0.000 1.027 361 K CA 0.523 56.725 56.287 -0.142 0.000 1.054 361 K CB -0.009 32.180 32.500 -0.519 0.000 0.824 361 K HN 0.190 nan 8.250 nan 0.000 0.510 362 N N -1.271 117.488 118.700 0.099 0.000 2.780 362 N HA -0.220 4.531 4.740 0.018 0.000 0.248 362 N C -1.336 174.215 175.510 0.068 0.000 1.102 362 N CA 0.456 53.554 53.050 0.080 0.000 0.697 362 N CB -0.995 37.501 38.487 0.015 0.000 1.028 362 N HN 0.239 nan 8.380 nan 0.000 0.554 363 Y N -0.052 120.227 120.300 -0.035 0.000 2.587 363 Y HA 0.715 5.277 4.550 0.020 0.000 0.337 363 Y C 0.774 176.707 175.900 0.055 0.000 1.065 363 Y CA -1.153 56.945 58.100 -0.002 0.000 1.126 363 Y CB 1.144 39.589 38.460 -0.025 0.000 1.279 363 Y HN 0.023 nan 8.280 nan 0.000 0.489 364 I N -1.797 118.908 120.570 0.225 0.000 2.689 364 I HA 0.394 4.575 4.170 0.018 0.000 0.299 364 I C -0.014 176.256 176.117 0.255 0.000 1.059 364 I CA -0.722 60.717 61.300 0.232 0.000 1.055 364 I CB 2.281 40.399 38.000 0.196 0.000 1.243 364 I HN 0.709 nan 8.210 nan 0.000 0.425 365 H N 4.632 123.806 119.070 0.174 0.000 2.388 365 H HA 0.243 4.810 4.556 0.018 0.000 0.304 365 H C 0.798 176.190 175.328 0.106 0.000 1.049 365 H CA 1.346 57.474 56.048 0.132 0.000 1.371 365 H CB 0.568 30.375 29.762 0.075 0.000 1.436 365 H HN 0.826 nan 8.280 nan 0.000 0.544 366 R N -0.620 120.077 120.500 0.328 0.000 3.749 366 R HA -0.161 4.190 4.340 0.018 0.000 0.476 366 R C -0.425 176.074 176.300 0.333 0.000 0.814 366 R CA 1.313 57.580 56.100 0.279 0.000 1.494 366 R CB -1.398 28.913 30.300 0.019 0.000 2.164 366 R HN 0.303 nan 8.270 nan 0.000 0.473 367 D N 0.504 121.147 120.400 0.404 0.000 2.895 367 D HA 0.156 4.807 4.640 0.018 0.000 0.350 367 D C -1.117 175.324 176.300 0.235 0.000 1.389 367 D CA -0.340 53.821 54.000 0.268 0.000 0.812 367 D CB 0.314 41.161 40.800 0.080 0.000 1.164 367 D HN 0.021 nan 8.370 nan 0.000 0.455 368 L N 2.578 123.918 121.223 0.194 0.000 2.283 368 L HA 0.450 4.801 4.340 0.018 0.000 0.287 368 L C -0.103 176.753 176.870 -0.023 0.000 1.073 368 L CA 0.279 55.099 54.840 -0.034 0.000 0.822 368 L CB -0.105 41.977 42.059 0.038 0.000 1.186 368 L HN 0.183 nan 8.230 nan 0.000 0.436 369 R N 3.654 124.049 120.500 -0.176 0.000 2.728 369 R HA 0.622 4.973 4.340 0.018 0.000 0.274 369 R C -0.075 176.140 176.300 -0.140 0.000 1.030 369 R CA -0.333 55.616 56.100 -0.251 0.000 0.876 369 R CB 0.502 30.144 30.300 -1.097 0.000 1.259 369 R HN 0.324 nan 8.270 nan 0.000 0.468 370 A N 0.805 123.618 122.820 -0.012 0.000 1.972 370 A HA -0.065 4.266 4.320 0.018 0.000 0.219 370 A C 2.103 179.647 177.584 -0.067 0.000 1.169 370 A CA 2.054 54.086 52.037 -0.008 0.000 0.635 370 A CB -0.813 18.229 19.000 0.070 0.000 0.810 370 A HN 0.837 nan 8.150 nan 0.000 0.446 371 A N -0.270 122.488 122.820 -0.103 0.000 2.067 371 A HA -0.094 4.237 4.320 0.018 0.000 0.219 371 A C 1.475 178.983 177.584 -0.126 0.000 1.158 371 A CA 1.398 53.372 52.037 -0.106 0.000 0.661 371 A CB -0.336 18.593 19.000 -0.119 0.000 0.801 371 A HN 0.494 nan 8.150 nan 0.000 0.452 372 N N -0.418 118.189 118.700 -0.156 0.000 2.251 372 N HA 0.193 4.943 4.740 0.018 0.000 0.217 372 N C -0.718 174.689 175.510 -0.171 0.000 1.124 372 N CA 0.253 53.210 53.050 -0.154 0.000 0.843 372 N CB 0.916 39.319 38.487 -0.140 0.000 1.024 372 N HN 0.182 nan 8.380 nan 0.000 0.501 373 V N 1.586 121.410 119.914 -0.151 0.000 2.495 373 V HA 0.461 4.592 4.120 0.018 0.000 0.298 373 V C 0.055 176.053 176.094 -0.160 0.000 1.031 373 V CA -0.742 61.467 62.300 -0.152 0.000 0.871 373 V CB 2.386 34.130 31.823 -0.132 0.000 0.988 373 V HN -0.026 nan 8.190 nan 0.000 0.432 374 L N 4.379 125.502 121.223 -0.167 0.000 2.330 374 L HA 0.738 5.089 4.340 0.018 0.000 0.271 374 L C -0.820 175.911 176.870 -0.233 0.000 1.013 374 L CA -0.963 53.762 54.840 -0.191 0.000 0.816 374 L CB 2.241 44.193 42.059 -0.178 0.000 1.287 374 L HN 0.345 nan 8.230 nan 0.000 0.435 375 V N 0.568 120.309 119.914 -0.289 0.000 2.448 375 V HA 0.351 4.481 4.120 0.018 0.000 0.295 375 V C 0.226 176.143 176.094 -0.296 0.000 1.025 375 V CA -0.648 61.436 62.300 -0.359 0.000 0.859 375 V CB 1.585 33.032 31.823 -0.626 0.000 0.988 375 V HN 0.928 nan 8.190 nan 0.000 0.431 376 S N 2.521 118.095 115.700 -0.211 0.000 2.655 376 S HA 0.264 4.745 4.470 0.018 0.000 0.265 376 S C 1.047 175.577 174.600 -0.117 0.000 1.240 376 S CA 0.118 58.233 58.200 -0.142 0.000 0.986 376 S CB 1.307 64.465 63.200 -0.069 0.000 0.985 376 S HN 0.756 nan 8.310 nan 0.000 0.562 377 E N 1.067 121.242 120.200 -0.042 0.000 2.118 377 E HA -0.139 4.222 4.350 0.018 0.000 0.195 377 E C 1.785 178.390 176.600 0.008 0.000 0.992 377 E CA 1.841 58.242 56.400 0.001 0.000 0.804 377 E CB -0.606 29.126 29.700 0.054 0.000 0.741 377 E HN 0.763 nan 8.360 nan 0.000 0.458 378 S N 0.042 115.748 115.700 0.011 0.000 2.720 378 S HA 0.060 4.541 4.470 0.018 0.000 0.222 378 S C 0.784 175.401 174.600 0.027 0.000 0.958 378 S CA 0.401 58.615 58.200 0.024 0.000 0.943 378 S CB -0.698 62.519 63.200 0.027 0.000 0.779 378 S HN 0.394 nan 8.310 nan 0.000 0.526 379 L N -0.342 120.879 121.223 -0.003 0.000 3.717 379 L HA -0.143 4.207 4.340 0.018 0.000 0.411 379 L C -0.244 176.698 176.870 0.120 0.000 1.233 379 L CA 0.093 54.952 54.840 0.031 0.000 0.917 379 L CB -1.816 40.332 42.059 0.149 0.000 1.902 379 L HN 0.457 nan 8.230 nan 0.000 0.894 380 M N -0.218 119.397 119.600 0.025 0.000 2.233 380 M HA 0.289 4.780 4.480 0.018 0.000 0.355 380 M C 0.335 176.622 176.300 -0.022 0.000 1.191 380 M CA 0.133 55.457 55.300 0.039 0.000 1.101 380 M CB 1.188 33.795 32.600 0.013 0.000 1.592 380 M HN 0.172 nan 8.290 nan 0.000 0.461 381 C N 3.567 122.877 119.300 0.017 0.000 2.350 381 C HA 0.537 5.008 4.460 0.018 0.000 0.348 381 C C 0.487 175.455 174.990 -0.037 0.000 1.260 381 C CA -0.710 58.273 59.018 -0.058 0.000 1.966 381 C CB 0.367 28.092 27.740 -0.024 0.000 2.380 381 C HN 0.706 nan 8.230 nan 0.000 0.535 382 K N 2.746 123.104 120.400 -0.071 0.000 2.422 382 K HA 0.572 4.903 4.320 0.018 0.000 0.251 382 K C -1.058 175.502 176.600 -0.067 0.000 0.933 382 K CA -0.461 55.802 56.287 -0.041 0.000 0.798 382 K CB 1.980 34.461 32.500 -0.030 0.000 1.238 382 K HN 0.540 nan 8.250 nan 0.000 0.428 383 I N 2.351 122.893 120.570 -0.046 0.000 2.588 383 I HA 0.160 4.340 4.170 0.018 0.000 0.283 383 I C 0.249 176.281 176.117 -0.142 0.000 1.119 383 I CA 0.290 61.515 61.300 -0.126 0.000 1.419 383 I CB 1.024 38.944 38.000 -0.132 0.000 1.394 383 I HN 0.700 nan 8.210 nan 0.000 0.562 384 A N 4.182 126.838 122.820 -0.275 0.000 2.437 384 A HA 0.572 4.903 4.320 0.018 0.000 0.288 384 A C -0.416 176.871 177.584 -0.495 0.000 1.201 384 A CA -0.414 51.453 52.037 -0.283 0.000 0.795 384 A CB 1.134 20.049 19.000 -0.141 0.000 1.359 384 A HN 0.753 nan 8.150 nan 0.000 0.435 385 D N -1.253 118.952 120.400 -0.326 0.000 3.515 385 D HA -0.135 4.516 4.640 0.018 0.000 0.247 385 D C -0.940 175.100 176.300 -0.432 0.000 1.084 385 D CA 0.612 54.466 54.000 -0.243 0.000 1.030 385 D CB -1.084 39.619 40.800 -0.161 0.000 0.946 385 D HN 0.443 nan 8.370 nan 0.000 0.420 386 F N -0.064 119.788 119.950 -0.163 0.000 2.798 386 F HA 0.339 4.875 4.527 0.015 0.000 0.291 386 F C 2.195 177.849 175.800 -0.244 0.000 1.174 386 F CA 0.029 57.868 58.000 -0.268 0.000 1.392 386 F CB 0.605 39.496 39.000 -0.182 0.000 0.966 386 F HN 0.287 nan 8.300 nan 0.000 0.509 387 G N 0.172 108.898 108.800 -0.124 0.000 2.443 387 G HA2 -0.122 3.849 3.960 0.018 0.000 0.219 387 G HA3 -0.122 3.849 3.960 0.018 0.000 0.219 387 G C 1.356 176.161 174.900 -0.157 0.000 1.131 387 G CA 0.588 45.605 45.100 -0.138 0.000 0.775 387 G HN 0.437 nan 8.290 nan 0.000 0.547 388 L N 0.144 121.254 121.223 -0.189 0.000 2.693 388 L HA 0.389 4.740 4.340 0.018 0.000 0.235 388 L C 1.369 178.163 176.870 -0.126 0.000 1.127 388 L CA -0.372 54.369 54.840 -0.164 0.000 0.914 388 L CB 0.276 42.246 42.059 -0.148 0.000 1.193 388 L HN 0.160 nan 8.230 nan 0.000 0.502 389 A N 1.451 124.191 122.820 -0.133 0.000 2.450 389 A HA 0.482 4.813 4.320 0.018 0.000 0.255 389 A C 0.047 177.658 177.584 0.045 0.000 1.096 389 A CA 0.062 52.086 52.037 -0.021 0.000 0.778 389 A CB 0.186 19.235 19.000 0.082 0.000 1.031 389 A HN 0.169 nan 8.150 nan 0.000 0.494 390 R N 1.201 121.732 120.500 0.052 0.000 2.888 390 R HA 0.489 4.840 4.340 0.018 0.000 0.266 390 R C -1.012 175.198 176.300 -0.151 0.000 1.020 390 R CA -0.906 55.181 56.100 -0.021 0.000 0.963 390 R CB 1.687 31.956 30.300 -0.052 0.000 1.197 390 R HN 0.555 nan 8.270 nan 0.000 0.481 391 V N 3.478 123.168 119.914 -0.373 0.000 2.368 391 V HA 0.237 4.368 4.120 0.018 0.000 0.266 391 V C 0.191 176.075 176.094 -0.351 0.000 1.045 391 V CA -0.334 61.517 62.300 -0.748 0.000 0.899 391 V CB 0.342 31.643 31.823 -0.869 0.000 1.006 391 V HN 0.588 nan 8.190 nan 0.000 0.470 401 E N 0.298 120.425 120.200 -0.122 0.000 2.369 401 E HA 0.893 5.254 4.350 0.018 0.000 0.270 401 E C 0.956 177.430 176.600 -0.211 0.000 0.909 401 E CA -0.027 56.297 56.400 -0.125 0.000 0.775 401 E CB 1.291 30.942 29.700 -0.082 0.000 1.270 401 E HN 2.410 nan 8.360 nan 0.000 0.445 402 G N -0.431 108.228 108.800 -0.235 0.000 2.498 402 G HA2 0.354 4.325 3.960 0.018 0.000 0.668 402 G HA3 0.354 4.325 3.960 0.018 0.000 0.668 402 G C 0.824 175.586 174.900 -0.231 0.000 1.358 402 G CA 2.051 46.983 45.100 -0.279 0.000 0.901 402 G HN 2.631 nan 8.290 nan 0.000 0.521 403 A N -2.225 120.479 122.820 -0.193 0.000 2.430 403 A HA 0.397 4.728 4.320 0.018 0.000 0.685 403 A C -0.401 176.992 177.584 -0.317 0.000 0.138 403 A CA 0.824 52.708 52.037 -0.255 0.000 0.035 403 A CB -0.934 17.867 19.000 -0.331 0.000 3.965 403 A HN 1.282 nan 8.150 nan 0.000 0.547 404 K N 2.212 122.457 120.400 -0.258 0.000 2.450 404 K HA 0.595 4.925 4.320 0.018 0.000 0.257 404 K C -0.634 175.840 176.600 -0.210 0.000 0.953 404 K CA -0.454 55.700 56.287 -0.221 0.000 0.844 404 K CB 1.049 33.533 32.500 -0.027 0.000 1.103 404 K HN 0.481 nan 8.250 nan 0.000 0.429 405 F N 3.455 123.443 119.950 0.063 0.000 2.553 405 F HA 0.075 4.613 4.527 0.017 0.000 0.356 405 F C -1.316 174.575 175.800 0.152 0.000 1.142 405 F CA -1.792 56.272 58.000 0.107 0.000 1.322 405 F CB -0.175 38.936 39.000 0.185 0.000 1.126 405 F HN 0.342 nan 8.300 nan 0.000 0.599 406 P HA 0.095 nan 4.420 nan 0.000 0.266 406 P C 0.899 178.501 177.300 0.502 0.000 1.586 406 P CA -0.071 63.259 63.100 0.383 0.000 1.088 406 P CB 0.259 32.109 31.700 0.250 0.000 1.584 407 I N 2.720 123.518 120.570 0.379 0.000 2.113 407 I HA -0.279 3.902 4.170 0.018 0.000 0.242 407 I C 1.860 178.135 176.117 0.264 0.000 1.057 407 I CA 1.854 63.312 61.300 0.264 0.000 1.314 407 I CB -1.188 36.909 38.000 0.163 0.000 1.022 407 I HN 0.357 nan 8.210 nan 0.000 0.408 408 K N -1.090 119.501 120.400 0.319 0.000 2.574 408 K HA -0.145 4.186 4.320 0.018 0.000 0.193 408 K C 1.634 178.304 176.600 0.118 0.000 1.035 408 K CA 0.651 57.035 56.287 0.160 0.000 0.982 408 K CB 0.036 32.514 32.500 -0.036 0.000 0.795 408 K HN 0.498 nan 8.250 nan 0.000 0.491 409 W N 0.696 122.167 121.300 0.285 0.000 2.871 409 W HA 0.107 4.778 4.660 0.017 0.000 0.340 409 W C -0.061 176.695 176.519 0.396 0.000 1.058 409 W CA -0.182 57.371 57.345 0.347 0.000 1.633 409 W CB 0.664 30.296 29.460 0.287 0.000 1.067 409 W HN -0.210 nan 8.180 nan 0.000 0.554 410 T N 1.610 116.423 114.554 0.432 0.000 2.845 410 T HA 0.502 4.863 4.350 0.018 0.000 0.288 410 T C 0.417 174.964 174.700 -0.255 0.000 0.980 410 T CA -0.285 61.932 62.100 0.195 0.000 1.071 410 T CB 2.095 71.066 68.868 0.172 0.000 0.941 410 T HN -0.015 nan 8.240 nan 0.000 0.487 411 A N 4.587 127.121 122.820 -0.476 0.000 2.445 411 A HA 0.383 4.714 4.320 0.018 0.000 0.242 411 A C -1.182 175.890 177.584 -0.853 0.000 1.075 411 A CA -1.207 50.171 52.037 -1.099 0.000 0.777 411 A CB -0.169 18.514 19.000 -0.529 0.000 1.013 411 A HN 0.537 nan 8.150 nan 0.000 0.493 412 P HA -0.182 nan 4.420 nan 0.000 0.216 412 P C 1.312 178.405 177.300 -0.345 0.000 1.150 412 P CA 1.552 64.320 63.100 -0.552 0.000 0.837 412 P CB 0.124 31.544 31.700 -0.466 0.000 0.786 413 E N 0.209 120.242 120.200 -0.278 0.000 2.274 413 E HA -0.080 4.281 4.350 0.018 0.000 0.194 413 E C 1.725 178.202 176.600 -0.206 0.000 0.996 413 E CA 1.279 57.640 56.400 -0.065 0.000 0.840 413 E CB -0.892 28.789 29.700 -0.032 0.000 0.772 413 E HN 0.132 nan 8.360 nan 0.000 0.491 414 A N 1.610 124.147 122.820 -0.472 0.000 1.897 414 A HA 0.023 4.354 4.320 0.018 0.000 0.215 414 A C 2.359 179.549 177.584 -0.657 0.000 1.181 414 A CA 1.017 52.533 52.037 -0.869 0.000 0.620 414 A CB -0.504 17.665 19.000 -1.385 0.000 0.821 414 A HN 0.221 nan 8.150 nan 0.000 0.443 415 I N 0.220 120.514 120.570 -0.460 0.000 2.133 415 I HA -0.239 3.941 4.170 0.018 0.000 0.238 415 I C 1.982 177.914 176.117 -0.309 0.000 1.074 415 I CA 1.322 62.435 61.300 -0.312 0.000 1.342 415 I CB -0.378 37.468 38.000 -0.257 0.000 1.053 415 I HN 0.295 nan 8.210 nan 0.000 0.404 416 N N -0.011 118.451 118.700 -0.396 0.000 2.409 416 N HA -0.034 4.717 4.740 0.018 0.000 0.179 416 N C 1.030 176.020 175.510 -0.866 0.000 1.032 416 N CA 1.265 53.928 53.050 -0.644 0.000 0.898 416 N CB 0.218 38.216 38.487 -0.815 0.000 0.971 416 N HN 0.309 nan 8.380 nan 0.000 0.441 417 F N -1.082 118.767 119.950 -0.167 0.000 2.798 417 F HA 0.344 4.882 4.527 0.018 0.000 0.328 417 F C 1.434 177.156 175.800 -0.131 0.000 1.098 417 F CA -0.273 57.649 58.000 -0.130 0.000 1.172 417 F CB 0.250 39.175 39.000 -0.124 0.000 1.072 417 F HN -0.084 nan 8.300 nan 0.000 0.555 418 G N 0.799 109.554 108.800 -0.076 0.000 2.203 418 G HA2 -0.349 3.622 3.960 0.018 0.000 0.263 418 G HA3 -0.349 3.622 3.960 0.018 0.000 0.263 418 G C 0.236 175.102 174.900 -0.056 0.000 1.012 418 G CA 0.324 45.385 45.100 -0.065 0.000 0.749 418 G HN 0.470 nan 8.290 nan 0.000 0.512 419 C N 1.378 120.575 119.300 -0.171 0.000 2.158 419 C HA 0.691 5.162 4.460 0.018 0.000 0.350 419 C C 0.410 175.258 174.990 -0.237 0.000 1.064 419 C CA -1.403 57.548 59.018 -0.112 0.000 1.507 419 C CB -1.996 25.703 27.740 -0.068 0.000 1.934 419 C HN 0.277 nan 8.230 nan 0.000 0.479 420 F N 4.488 124.415 119.950 -0.038 0.000 2.411 420 F HA 0.525 5.062 4.527 0.018 0.000 0.355 420 F C 1.114 176.924 175.800 0.018 0.000 1.117 420 F CA 0.168 58.157 58.000 -0.018 0.000 1.139 420 F CB 1.467 40.447 39.000 -0.032 0.000 1.120 420 F HN 0.620 nan 8.300 nan 0.000 0.493 421 T N -0.039 114.628 114.554 0.189 0.000 2.804 421 T HA 0.345 4.706 4.350 0.018 0.000 0.290 421 T C 0.518 175.332 174.700 0.189 0.000 1.099 421 T CA -0.677 61.511 62.100 0.147 0.000 1.011 421 T CB 1.090 70.007 68.868 0.081 0.000 1.291 421 T HN 0.348 nan 8.240 nan 0.000 0.523 422 I N 0.880 121.553 120.570 0.171 0.000 2.454 422 I HA 0.007 4.188 4.170 0.018 0.000 0.254 422 I C 2.013 178.256 176.117 0.211 0.000 1.156 422 I CA 1.433 62.871 61.300 0.230 0.000 1.433 422 I CB -0.441 37.689 38.000 0.216 0.000 1.082 422 I HN 0.520 nan 8.210 nan 0.000 0.432 423 K N 0.318 120.796 120.400 0.129 0.000 2.148 423 K HA -0.041 4.290 4.320 0.018 0.000 0.204 423 K C 2.281 178.982 176.600 0.168 0.000 1.050 423 K CA 1.419 57.763 56.287 0.094 0.000 0.942 423 K CB -0.711 31.824 32.500 0.058 0.000 0.724 423 K HN 0.560 nan 8.250 nan 0.000 0.446 424 S N 1.078 116.887 115.700 0.182 0.000 2.406 424 S HA -0.063 4.418 4.470 0.018 0.000 0.228 424 S C 1.686 176.507 174.600 0.368 0.000 1.020 424 S CA 0.754 59.082 58.200 0.213 0.000 0.965 424 S CB -0.221 63.020 63.200 0.067 0.000 0.798 424 S HN 0.158 nan 8.310 nan 0.000 0.488 425 N N 1.816 120.753 118.700 0.394 0.000 2.223 425 N HA -0.002 4.749 4.740 0.018 0.000 0.185 425 N C 1.674 177.528 175.510 0.574 0.000 1.016 425 N CA 1.141 54.495 53.050 0.506 0.000 0.863 425 N CB -0.795 38.013 38.487 0.535 0.000 0.983 425 N HN 0.344 nan 8.380 nan 0.000 0.429 426 V N 0.495 120.590 119.914 0.302 0.000 2.407 426 V HA -0.198 3.933 4.120 0.018 0.000 0.248 426 V C 2.104 178.386 176.094 0.312 0.000 1.055 426 V CA 1.173 63.483 62.300 0.017 0.000 1.049 426 V CB -0.502 31.151 31.823 -0.284 0.000 0.662 426 V HN 0.484 nan 8.190 nan 0.000 0.455 427 W N 1.281 122.719 121.300 0.229 0.000 2.315 427 W HA -0.252 4.419 4.660 0.018 0.000 0.323 427 W C 2.608 179.392 176.519 0.440 0.000 1.233 427 W CA 2.395 59.947 57.345 0.344 0.000 1.267 427 W CB -0.686 28.928 29.460 0.258 0.000 1.160 427 W HN 0.330 nan 8.180 nan 0.000 0.474 428 S N 0.782 116.934 115.700 0.753 0.000 2.374 428 S HA -0.275 4.205 4.470 0.018 0.000 0.227 428 S C 1.558 176.511 174.600 0.589 0.000 1.037 428 S CA 1.842 60.458 58.200 0.693 0.000 1.024 428 S CB -1.151 62.418 63.200 0.615 0.000 0.861 428 S HN 0.340 nan 8.310 nan 0.000 0.456 429 F N 2.514 122.703 119.950 0.399 0.000 2.126 429 F HA -0.062 4.474 4.527 0.015 0.000 0.299 429 F C 2.318 178.238 175.800 0.199 0.000 1.096 429 F CA 1.264 59.454 58.000 0.316 0.000 1.255 429 F CB -1.073 38.172 39.000 0.408 0.000 0.997 429 F HN 0.216 nan 8.300 nan 0.000 0.479 430 G N 1.099 109.966 108.800 0.111 0.000 2.440 430 G HA2 -0.255 3.716 3.960 0.018 0.000 0.218 430 G HA3 -0.255 3.716 3.960 0.018 0.000 0.218 430 G C 1.659 176.657 174.900 0.164 0.000 1.154 430 G CA 1.208 46.199 45.100 -0.182 0.000 0.767 430 G HN 0.392 nan 8.290 nan 0.000 0.552 431 I N 0.495 121.310 120.570 0.410 0.000 2.315 431 I HA -0.057 4.124 4.170 0.018 0.000 0.248 431 I C 2.571 178.852 176.117 0.274 0.000 1.117 431 I CA 0.651 62.113 61.300 0.270 0.000 1.404 431 I CB -1.117 36.879 38.000 -0.006 0.000 1.071 431 I HN 0.145 nan 8.210 nan 0.000 0.419 432 L N 0.937 122.321 121.223 0.267 0.000 2.131 432 L HA -0.150 4.201 4.340 0.018 0.000 0.210 432 L C 2.237 179.079 176.870 -0.047 0.000 1.092 432 L CA 1.631 56.575 54.840 0.174 0.000 0.759 432 L CB -0.905 41.225 42.059 0.119 0.000 0.903 432 L HN 0.062 nan 8.230 nan 0.000 0.435 433 L N -1.363 119.720 121.223 -0.233 0.000 2.046 433 L HA -0.229 4.122 4.340 0.018 0.000 0.208 433 L C 2.434 179.248 176.870 -0.093 0.000 1.077 433 L CA 1.962 56.644 54.840 -0.265 0.000 0.747 433 L CB -1.254 40.565 42.059 -0.401 0.000 0.896 433 L HN 0.489 nan 8.230 nan 0.000 0.432 434 Y N 0.600 120.858 120.300 -0.071 0.000 2.165 434 Y HA -0.277 4.284 4.550 0.019 0.000 0.286 434 Y C 2.358 178.240 175.900 -0.031 0.000 1.155 434 Y CA 2.013 60.106 58.100 -0.012 0.000 1.164 434 Y CB -0.141 38.352 38.460 0.054 0.000 0.978 434 Y HN 0.321 nan 8.280 nan 0.000 0.513 435 E N 0.289 120.502 120.200 0.022 0.000 2.110 435 E HA -0.197 4.164 4.350 0.018 0.000 0.193 435 E C 2.241 178.758 176.600 -0.138 0.000 0.988 435 E CA 1.592 57.974 56.400 -0.031 0.000 0.804 435 E CB -0.206 29.616 29.700 0.205 0.000 0.745 435 E HN 0.578 nan 8.360 nan 0.000 0.458 436 I N 0.490 120.982 120.570 -0.129 0.000 2.163 436 I HA -0.217 3.964 4.170 0.018 0.000 0.240 436 I C 2.548 178.470 176.117 -0.325 0.000 1.081 436 I CA 0.692 61.895 61.300 -0.162 0.000 1.353 436 I CB -0.186 37.754 38.000 -0.100 0.000 1.054 436 I HN 0.019 nan 8.210 nan 0.000 0.407 437 V N 0.839 120.567 119.914 -0.310 0.000 2.759 437 V HA -0.202 3.929 4.120 0.018 0.000 0.256 437 V C 2.183 178.044 176.094 -0.388 0.000 1.080 437 V CA 2.413 64.510 62.300 -0.338 0.000 1.101 437 V CB -0.604 31.092 31.823 -0.211 0.000 0.698 437 V HN 0.683 nan 8.190 nan 0.000 0.477 438 T N -4.443 109.873 114.554 -0.398 0.000 3.105 438 T HA 0.129 4.489 4.350 0.018 0.000 0.253 438 T C 0.490 175.161 174.700 -0.049 0.000 1.047 438 T CA -0.007 61.933 62.100 -0.267 0.000 0.944 438 T CB -0.448 68.126 68.868 -0.491 0.000 1.016 438 T HN 0.466 nan 8.240 nan 0.000 0.544 439 Y N 1.230 121.466 120.300 -0.107 0.000 3.057 439 Y HA -0.054 4.506 4.550 0.016 0.000 0.192 439 Y C 1.401 177.270 175.900 -0.052 0.000 1.448 439 Y CA 0.671 58.735 58.100 -0.060 0.000 1.065 439 Y CB -2.211 36.215 38.460 -0.056 0.000 1.369 439 Y HN 0.668 nan 8.280 nan 0.000 0.460 440 G N -0.254 108.564 108.800 0.031 0.000 2.143 440 G HA2 -0.338 3.633 3.960 0.018 0.000 0.248 440 G HA3 -0.338 3.633 3.960 0.018 0.000 0.248 440 G C 0.374 175.323 174.900 0.082 0.000 0.991 440 G CA 0.096 45.237 45.100 0.068 0.000 0.689 440 G HN 0.516 nan 8.290 nan 0.000 0.522 441 K N -0.511 119.902 120.400 0.021 0.000 2.414 441 K HA 0.387 4.717 4.320 0.018 0.000 0.272 441 K C 0.751 177.474 176.600 0.205 0.000 0.993 441 K CA -0.623 55.707 56.287 0.072 0.000 0.964 441 K CB 0.788 33.289 32.500 0.003 0.000 0.925 441 K HN 0.214 nan 8.250 nan 0.000 0.487 442 I N 4.240 124.931 120.570 0.203 0.000 2.634 442 I HA 0.039 4.220 4.170 0.018 0.000 0.284 442 I C -2.228 173.968 176.117 0.131 0.000 1.124 442 I CA -1.981 59.432 61.300 0.189 0.000 1.417 442 I CB 0.597 38.684 38.000 0.144 0.000 1.396 442 I HN 0.440 nan 8.210 nan 0.000 0.571 443 P HA 0.069 nan 4.420 nan 0.000 0.269 443 P C -1.313 175.752 177.300 -0.391 0.000 1.209 443 P CA 0.370 63.065 63.100 -0.674 0.000 0.776 443 P CB 0.024 31.132 31.700 -0.986 0.000 0.876 444 Y N -0.609 119.481 120.300 -0.350 0.000 3.001 444 Y HA -0.172 4.389 4.550 0.019 0.000 0.187 444 Y C -1.839 174.003 175.900 -0.096 0.000 1.462 444 Y CA -0.583 57.404 58.100 -0.189 0.000 0.936 444 Y CB -2.762 35.578 38.460 -0.200 0.000 1.337 444 Y HN 0.411 nan 8.280 nan 0.000 0.428 445 P HA 0.167 nan 4.420 nan 0.000 0.262 445 P C 1.136 178.465 177.300 0.049 0.000 1.182 445 P CA 2.014 65.153 63.100 0.064 0.000 0.761 445 P CB 0.729 32.478 31.700 0.080 0.000 0.795 446 G N 2.202 111.026 108.800 0.040 0.000 2.155 446 G HA2 -0.291 3.680 3.960 0.018 0.000 0.257 446 G HA3 -0.291 3.680 3.960 0.018 0.000 0.257 446 G C 0.180 175.080 174.900 -0.001 0.000 0.983 446 G CA -0.249 44.862 45.100 0.020 0.000 0.676 446 G HN 0.576 nan 8.290 nan 0.000 0.528 447 R N 0.250 120.751 120.500 0.001 0.000 2.445 447 R HA 0.517 4.868 4.340 0.018 0.000 0.308 447 R C 0.270 176.549 176.300 -0.036 0.000 0.961 447 R CA -0.256 55.818 56.100 -0.044 0.000 0.862 447 R CB 1.304 31.548 30.300 -0.093 0.000 1.144 447 R HN 0.151 nan 8.270 nan 0.000 0.447 448 T N 1.183 115.707 114.554 -0.050 0.000 2.813 448 T HA 0.009 4.370 4.350 0.018 0.000 0.297 448 T C 1.406 176.070 174.700 -0.061 0.000 1.036 448 T CA -0.349 61.730 62.100 -0.035 0.000 1.044 448 T CB 0.535 69.384 68.868 -0.032 0.000 0.993 448 T HN 0.479 nan 8.240 nan 0.000 0.535 449 N N 1.762 120.444 118.700 -0.030 0.000 2.061 449 N HA -0.117 4.634 4.740 0.018 0.000 0.193 449 N C 2.026 177.487 175.510 -0.081 0.000 1.030 449 N CA 1.629 54.655 53.050 -0.039 0.000 0.856 449 N CB -0.765 37.731 38.487 0.014 0.000 1.023 449 N HN 0.686 nan 8.380 nan 0.000 0.424 450 A N 1.093 123.873 122.820 -0.066 0.000 1.902 450 A HA -0.165 4.165 4.320 0.018 0.000 0.217 450 A C 1.806 179.321 177.584 -0.116 0.000 1.181 450 A CA 1.752 53.741 52.037 -0.079 0.000 0.623 450 A CB -0.587 18.379 19.000 -0.057 0.000 0.818 450 A HN 0.159 nan 8.150 nan 0.000 0.443 451 D N -0.218 120.105 120.400 -0.128 0.000 2.133 451 D HA -0.132 4.519 4.640 0.018 0.000 0.195 451 D C 2.082 178.234 176.300 -0.247 0.000 0.997 451 D CA 1.577 55.475 54.000 -0.170 0.000 0.840 451 D CB -0.477 40.222 40.800 -0.169 0.000 0.947 451 D HN 0.239 nan 8.370 nan 0.000 0.452 452 V N 1.845 121.581 119.914 -0.296 0.000 2.244 452 V HA -0.261 3.870 4.120 0.018 0.000 0.244 452 V C 2.522 178.420 176.094 -0.327 0.000 1.042 452 V CA 2.040 64.068 62.300 -0.454 0.000 1.006 452 V CB -0.622 30.855 31.823 -0.578 0.000 0.641 452 V HN 0.293 nan 8.190 nan 0.000 0.446 453 M N -0.427 119.036 119.600 -0.228 0.000 2.374 453 M HA -0.074 4.417 4.480 0.018 0.000 0.264 453 M C 2.060 178.266 176.300 -0.157 0.000 1.067 453 M CA 1.872 57.062 55.300 -0.183 0.000 1.103 453 M CB -0.801 31.709 32.600 -0.151 0.000 1.402 453 M HN 0.227 nan 8.290 nan 0.000 0.444 454 S N 1.481 117.091 115.700 -0.150 0.000 2.377 454 S HA 0.119 4.600 4.470 0.018 0.000 0.223 454 S C 2.346 176.877 174.600 -0.114 0.000 1.030 454 S CA 1.088 59.215 58.200 -0.121 0.000 0.970 454 S CB -0.330 62.803 63.200 -0.111 0.000 0.830 454 S HN 0.644 nan 8.310 nan 0.000 0.473 455 A N 1.609 124.335 122.820 -0.158 0.000 1.933 455 A HA 0.027 4.358 4.320 0.018 0.000 0.218 455 A C 2.098 179.672 177.584 -0.017 0.000 1.175 455 A CA 1.085 53.041 52.037 -0.134 0.000 0.628 455 A CB -0.734 18.071 19.000 -0.324 0.000 0.814 455 A HN 0.434 nan 8.150 nan 0.000 0.444 456 L N 0.428 121.617 121.223 -0.057 0.000 2.093 456 L HA -0.152 4.199 4.340 0.018 0.000 0.208 456 L C 2.846 179.710 176.870 -0.010 0.000 1.085 456 L CA 1.468 56.308 54.840 -0.001 0.000 0.755 456 L CB -0.413 41.601 42.059 -0.074 0.000 0.904 456 L HN 0.589 nan 8.230 nan 0.000 0.435 457 S N -1.330 114.339 115.700 -0.052 0.000 2.547 457 S HA -0.130 4.350 4.470 0.018 0.000 0.235 457 S C 1.585 176.180 174.600 -0.008 0.000 0.980 457 S CA 0.621 58.796 58.200 -0.043 0.000 0.941 457 S CB -0.086 63.071 63.200 -0.072 0.000 0.763 457 S HN 0.427 nan 8.310 nan 0.000 0.532 458 Q N 0.398 120.205 119.800 0.011 0.000 2.179 458 Q HA 0.294 4.645 4.340 0.018 0.000 0.213 458 Q C 0.944 176.984 176.000 0.067 0.000 0.833 458 Q CA 0.453 56.275 55.803 0.032 0.000 0.990 458 Q CB 0.620 29.373 28.738 0.024 0.000 1.132 458 Q HN 0.750 nan 8.270 nan 0.000 0.493 459 G N 1.730 110.579 108.800 0.081 0.000 2.225 459 G HA2 -0.331 3.640 3.960 0.018 0.000 0.264 459 G HA3 -0.331 3.640 3.960 0.018 0.000 0.264 459 G C -0.465 174.509 174.900 0.124 0.000 1.060 459 G CA 0.100 45.259 45.100 0.099 0.000 0.833 459 G HN 0.418 nan 8.290 nan 0.000 0.498 460 Y N 1.362 121.678 120.300 0.027 0.000 2.335 460 Y HA 0.677 5.238 4.550 0.018 0.000 0.331 460 Y C 0.536 176.466 175.900 0.050 0.000 1.094 460 Y CA -0.718 57.398 58.100 0.027 0.000 1.253 460 Y CB 0.634 39.084 38.460 -0.017 0.000 1.203 460 Y HN 0.250 nan 8.280 nan 0.000 0.508 461 R N 5.970 126.096 120.500 -0.623 0.000 2.750 461 R HA 0.360 4.710 4.340 0.018 0.000 0.281 461 R C -0.860 174.941 176.300 -0.832 0.000 0.972 461 R CA -1.189 54.610 56.100 -0.501 0.000 0.912 461 R CB 1.801 32.020 30.300 -0.135 0.000 1.187 461 R HN 0.873 nan 8.270 nan 0.000 0.464 462 M N 4.335 123.644 119.600 -0.486 0.000 2.252 462 M HA 0.105 4.596 4.480 0.018 0.000 0.348 462 M C -1.657 174.649 176.300 0.010 0.000 1.334 462 M CA -0.898 54.263 55.300 -0.233 0.000 1.071 462 M CB 0.409 32.811 32.600 -0.330 0.000 1.763 462 M HN 0.144 nan 8.290 nan 0.000 0.452 463 P HA 0.075 nan 4.420 nan 0.000 0.272 463 P C -0.783 176.466 177.300 -0.085 0.000 1.230 463 P CA -0.308 62.788 63.100 -0.007 0.000 0.788 463 P CB 0.422 32.111 31.700 -0.018 0.000 0.949 464 R N 2.264 122.470 120.500 -0.490 0.000 2.486 464 R HA 0.027 4.378 4.340 0.018 0.000 0.303 464 R C 0.802 176.948 176.300 -0.256 0.000 0.958 464 R CA 0.178 55.800 56.100 -0.797 0.000 1.077 464 R CB -0.102 29.610 30.300 -0.980 0.000 0.921 464 R HN 0.449 nan 8.270 nan 0.000 0.406 465 M N 2.467 122.006 119.600 -0.101 0.000 2.288 465 M HA 0.251 4.741 4.480 0.018 0.000 0.334 465 M C -0.408 175.874 176.300 -0.030 0.000 1.150 465 M CA -0.095 55.206 55.300 0.002 0.000 1.118 465 M CB 0.922 33.575 32.600 0.088 0.000 1.501 465 M HN 0.461 nan 8.290 nan 0.000 0.462 466 E N 1.888 122.081 120.200 -0.011 0.000 2.414 466 E HA 0.019 4.380 4.350 0.018 0.000 0.263 466 E C -0.295 176.305 176.600 -0.001 0.000 1.000 466 E CA 0.055 56.450 56.400 -0.008 0.000 0.914 466 E CB 0.092 29.794 29.700 0.004 0.000 0.948 466 E HN 0.688 nan 8.360 nan 0.000 0.444 467 N N 0.376 119.080 118.700 0.006 0.000 2.754 467 N HA -0.176 4.575 4.740 0.018 0.000 0.248 467 N C -1.261 174.255 175.510 0.010 0.000 1.093 467 N CA 0.717 53.779 53.050 0.021 0.000 0.699 467 N CB -1.758 36.756 38.487 0.045 0.000 1.016 467 N HN 0.473 nan 8.380 nan 0.000 0.552 468 C N 0.865 120.167 119.300 0.004 0.000 2.346 468 C HA 0.550 5.021 4.460 0.018 0.000 0.326 468 C C -2.289 172.728 174.990 0.044 0.000 1.224 468 C CA -1.685 57.341 59.018 0.013 0.000 1.408 468 C CB 0.617 28.363 27.740 0.010 0.000 2.089 468 C HN 0.148 nan 8.230 nan 0.000 0.456 469 P HA 0.192 nan 4.420 nan 0.000 0.271 469 P C 0.574 177.958 177.300 0.140 0.000 1.216 469 P CA 0.273 63.451 63.100 0.130 0.000 0.776 469 P CB 0.749 32.588 31.700 0.232 0.000 0.881 470 D N 2.437 122.904 120.400 0.112 0.000 2.248 470 D HA -0.245 4.405 4.640 0.018 0.000 0.189 470 D C 1.345 177.734 176.300 0.148 0.000 1.011 470 D CA 1.841 55.916 54.000 0.125 0.000 0.868 470 D CB -0.296 40.551 40.800 0.079 0.000 0.931 470 D HN 0.542 nan 8.370 nan 0.000 0.449 471 E N 0.057 120.342 120.200 0.141 0.000 2.077 471 E HA -0.112 4.249 4.350 0.018 0.000 0.193 471 E C 2.059 178.776 176.600 0.194 0.000 0.989 471 E CA 0.255 56.744 56.400 0.149 0.000 0.800 471 E CB -0.249 29.511 29.700 0.100 0.000 0.746 471 E HN 0.142 nan 8.360 nan 0.000 0.452 472 L N -0.465 120.883 121.223 0.208 0.000 2.109 472 L HA -0.101 4.250 4.340 0.018 0.000 0.207 472 L C 2.044 178.900 176.870 -0.023 0.000 1.086 472 L CA 1.431 56.286 54.840 0.024 0.000 0.760 472 L CB -0.400 41.608 42.059 -0.086 0.000 0.910 472 L HN 0.174 nan 8.230 nan 0.000 0.437 473 Y N 0.121 120.374 120.300 -0.077 0.000 2.293 473 Y HA -0.211 4.349 4.550 0.017 0.000 0.291 473 Y C 2.106 177.910 175.900 -0.160 0.000 1.137 473 Y CA 1.698 59.724 58.100 -0.124 0.000 1.202 473 Y CB -0.207 38.218 38.460 -0.058 0.000 0.990 473 Y HN 0.289 nan 8.280 nan 0.000 0.537 474 D N -0.050 120.267 120.400 -0.140 0.000 2.178 474 D HA -0.149 4.502 4.640 0.018 0.000 0.202 474 D C 2.199 178.357 176.300 -0.238 0.000 0.974 474 D CA 1.113 54.995 54.000 -0.196 0.000 0.841 474 D CB -0.049 40.724 40.800 -0.045 0.000 0.953 474 D HN 0.338 nan 8.370 nan 0.000 0.478 475 I N 0.523 120.977 120.570 -0.192 0.000 2.202 475 I HA -0.194 3.987 4.170 0.018 0.000 0.242 475 I C 2.424 178.299 176.117 -0.404 0.000 1.091 475 I CA 0.888 62.075 61.300 -0.188 0.000 1.368 475 I CB -0.962 36.975 38.000 -0.105 0.000 1.058 475 I HN 0.068 nan 8.210 nan 0.000 0.410 476 M N 1.113 120.333 119.600 -0.634 0.000 2.065 476 M HA -0.213 4.277 4.480 0.018 0.000 0.259 476 M C 2.629 178.082 176.300 -1.411 0.000 1.069 476 M CA 2.685 57.262 55.300 -1.205 0.000 1.110 476 M CB -0.723 31.046 32.600 -1.385 0.000 1.328 476 M HN 0.300 nan 8.290 nan 0.000 0.405 477 K N -0.075 119.708 120.400 -1.029 0.000 2.360 477 K HA -0.081 4.250 4.320 0.018 0.000 0.201 477 K C 1.561 177.928 176.600 -0.389 0.000 1.046 477 K CA 1.588 57.485 56.287 -0.650 0.000 0.945 477 K CB -0.939 31.208 32.500 -0.589 0.000 0.750 477 K HN 0.470 nan 8.250 nan 0.000 0.464 478 M N -0.608 118.760 119.600 -0.386 0.000 2.287 478 M HA -0.033 4.458 4.480 0.018 0.000 0.266 478 M C 1.993 178.171 176.300 -0.204 0.000 1.079 478 M CA 1.110 56.276 55.300 -0.222 0.000 1.146 478 M CB 0.116 32.624 32.600 -0.152 0.000 1.374 478 M HN 0.484 nan 8.290 nan 0.000 0.435 479 C N -0.732 118.365 119.300 -0.338 0.000 2.456 479 C HA -0.067 4.404 4.460 0.018 0.000 0.279 479 C C 1.307 176.221 174.990 -0.127 0.000 1.427 479 C CA 0.032 58.906 59.018 -0.241 0.000 1.778 479 C CB -1.229 26.317 27.740 -0.325 0.000 1.842 479 C HN 0.671 nan 8.230 nan 0.000 0.531 480 W N 1.537 122.607 121.300 -0.383 0.000 3.223 480 W HA 0.308 4.980 4.660 0.018 0.000 0.389 480 W C 0.574 177.027 176.519 -0.109 0.000 1.118 480 W CA -1.289 55.672 57.345 -0.641 0.000 1.902 480 W CB -0.875 28.074 29.460 -0.851 0.000 1.094 480 W HN 0.304 nan 8.180 nan 0.000 0.666 481 K N 1.049 121.550 120.400 0.169 0.000 2.436 481 K HA -0.054 4.277 4.320 0.018 0.000 0.275 481 K C 1.229 177.996 176.600 0.278 0.000 0.999 481 K CA 0.181 56.568 56.287 0.166 0.000 0.980 481 K CB 1.380 33.922 32.500 0.070 0.000 0.919 481 K HN -0.103 nan 8.250 nan 0.000 0.484 482 E N 3.180 123.506 120.200 0.209 0.000 2.023 482 E HA -0.164 4.197 4.350 0.018 0.000 0.196 482 E C -0.426 176.246 176.600 0.121 0.000 1.003 482 E CA 1.649 58.159 56.400 0.183 0.000 0.809 482 E CB 0.188 29.956 29.700 0.114 0.000 0.755 482 E HN 0.317 nan 8.360 nan 0.000 0.449 483 K N 0.325 120.770 120.400 0.076 0.000 2.349 483 K HA 0.232 4.563 4.320 0.018 0.000 0.289 483 K C 0.739 177.367 176.600 0.048 0.000 1.064 483 K CA 0.156 56.465 56.287 0.037 0.000 0.947 483 K CB 1.273 33.780 32.500 0.011 0.000 1.007 483 K HN 0.235 nan 8.250 nan 0.000 0.478 484 A N 4.421 127.264 122.820 0.037 0.000 1.927 484 A HA -0.287 4.044 4.320 0.018 0.000 0.220 484 A C 1.967 179.563 177.584 0.019 0.000 1.185 484 A CA 2.047 54.110 52.037 0.043 0.000 0.639 484 A CB -0.496 18.514 19.000 0.016 0.000 0.820 484 A HN 0.953 nan 8.150 nan 0.000 0.451 485 E N -0.055 120.143 120.200 -0.003 0.000 2.209 485 E HA -0.229 4.132 4.350 0.018 0.000 0.196 485 E C 1.166 177.750 176.600 -0.027 0.000 0.993 485 E CA 1.408 57.798 56.400 -0.017 0.000 0.819 485 E CB -0.411 29.275 29.700 -0.024 0.000 0.745 485 E HN 0.784 nan 8.360 nan 0.000 0.477 486 E N 0.783 120.972 120.200 -0.018 0.000 2.479 486 E HA 0.080 4.441 4.350 0.018 0.000 0.193 486 E C 0.079 176.650 176.600 -0.048 0.000 1.049 486 E CA -0.175 56.205 56.400 -0.033 0.000 0.870 486 E CB 0.276 29.965 29.700 -0.018 0.000 0.944 486 E HN 0.220 nan 8.360 nan 0.000 0.492 487 R N 2.246 122.725 120.500 -0.034 0.000 2.404 487 R HA 0.269 4.620 4.340 0.018 0.000 0.291 487 R C -2.287 173.943 176.300 -0.118 0.000 1.025 487 R CA -1.827 54.240 56.100 -0.054 0.000 0.991 487 R CB 0.335 30.641 30.300 0.009 0.000 1.053 487 R HN -0.055 nan 8.270 nan 0.000 0.479 488 P HA 0.011 nan 4.420 nan 0.000 0.276 488 P C -0.141 177.048 177.300 -0.184 0.000 1.252 488 P CA -0.352 62.616 63.100 -0.220 0.000 0.802 488 P CB 0.569 32.128 31.700 -0.235 0.000 1.035 489 T N -1.949 112.531 114.554 -0.123 0.000 2.828 489 T HA 0.169 4.529 4.350 0.018 0.000 0.290 489 T C 1.004 175.653 174.700 -0.085 0.000 1.019 489 T CA -0.088 61.964 62.100 -0.080 0.000 1.031 489 T CB -0.172 68.707 68.868 0.019 0.000 1.001 489 T HN 0.107 nan 8.240 nan 0.000 0.531 490 F N 0.258 120.197 119.950 -0.019 0.000 2.293 490 F HA 0.097 4.636 4.527 0.019 0.000 0.300 490 F C 2.275 178.041 175.800 -0.056 0.000 1.086 490 F CA 1.017 58.957 58.000 -0.101 0.000 1.375 490 F CB -0.684 38.228 39.000 -0.147 0.000 1.045 490 F HN 0.658 nan 8.300 nan 0.000 0.516 491 D N -1.406 119.099 120.400 0.175 0.000 2.178 491 D HA -0.247 4.404 4.640 0.018 0.000 0.201 491 D C 2.018 178.388 176.300 0.117 0.000 0.980 491 D CA 1.046 55.119 54.000 0.122 0.000 0.842 491 D CB -0.172 40.693 40.800 0.108 0.000 0.948 491 D HN 0.348 nan 8.370 nan 0.000 0.472 492 Y N 0.487 120.790 120.300 0.004 0.000 2.184 492 Y HA -0.034 4.528 4.550 0.020 0.000 0.290 492 Y C 1.846 177.743 175.900 -0.005 0.000 1.129 492 Y CA 1.202 59.296 58.100 -0.009 0.000 1.144 492 Y CB -0.237 38.205 38.460 -0.031 0.000 0.995 492 Y HN -0.063 nan 8.280 nan 0.000 0.513 493 L N 0.397 121.662 121.223 0.069 0.000 2.042 493 L HA -0.286 4.064 4.340 0.018 0.000 0.210 493 L C 2.708 179.560 176.870 -0.029 0.000 1.076 493 L CA 1.992 56.833 54.840 0.002 0.000 0.749 493 L CB -0.776 41.290 42.059 0.011 0.000 0.893 493 L HN 0.324 nan 8.230 nan 0.000 0.432 494 Q N -0.601 119.195 119.800 -0.007 0.000 2.170 494 Q HA -0.221 4.130 4.340 0.018 0.000 0.203 494 Q C 2.343 178.326 176.000 -0.028 0.000 0.976 494 Q CA 1.849 57.653 55.803 0.001 0.000 0.858 494 Q CB 0.054 28.802 28.738 0.016 0.000 0.907 494 Q HN 0.450 nan 8.270 nan 0.000 0.433 495 S N -0.846 114.807 115.700 -0.077 0.000 2.345 495 S HA -0.081 4.400 4.470 0.018 0.000 0.219 495 S C 1.939 176.450 174.600 -0.149 0.000 1.031 495 S CA 1.176 59.312 58.200 -0.107 0.000 0.984 495 S CB -0.191 62.930 63.200 -0.131 0.000 0.874 495 S HN 0.308 nan 8.310 nan 0.000 0.451 496 V N 2.061 121.808 119.914 -0.278 0.000 2.427 496 V HA -0.092 4.039 4.120 0.018 0.000 0.248 496 V C 2.387 178.447 176.094 -0.056 0.000 1.051 496 V CA 1.638 63.788 62.300 -0.249 0.000 1.048 496 V CB -0.647 30.907 31.823 -0.448 0.000 0.666 496 V HN 0.442 nan 8.190 nan 0.000 0.456 497 L N -0.452 120.751 121.223 -0.034 0.000 2.093 497 L HA -0.143 4.208 4.340 0.018 0.000 0.208 497 L C 2.402 179.283 176.870 0.017 0.000 1.085 497 L CA 1.586 56.426 54.840 -0.001 0.000 0.755 497 L CB -0.552 41.506 42.059 -0.002 0.000 0.904 497 L HN 0.335 nan 8.230 nan 0.000 0.435 498 D N 0.040 120.446 120.400 0.009 0.000 2.178 498 D HA -0.148 4.503 4.640 0.018 0.000 0.202 498 D C 0.599 176.924 176.300 0.041 0.000 0.974 498 D CA 0.983 54.998 54.000 0.024 0.000 0.841 498 D CB 0.130 40.939 40.800 0.015 0.000 0.953 498 D HN 0.303 nan 8.370 nan 0.000 0.478 499 D N -0.140 120.274 120.400 0.022 0.000 2.706 499 D HA -0.017 4.633 4.640 0.018 0.000 0.236 499 D C 0.226 176.526 176.300 0.000 0.000 1.231 499 D CA -0.268 53.740 54.000 0.015 0.000 0.828 499 D CB -0.654 40.133 40.800 -0.021 0.000 1.015 499 D HN 0.205 nan 8.370 nan 0.000 0.484 500 F N 1.088 120.932 119.950 -0.175 0.000 2.777 500 F HA 0.106 4.643 4.527 0.017 0.000 0.291 500 F C -0.894 174.563 175.800 -0.572 0.000 1.187 500 F CA -0.082 57.662 58.000 -0.426 0.000 1.406 500 F CB -0.160 38.474 39.000 -0.609 0.000 0.982 500 F HN -0.187 nan 8.300 nan 0.000 0.509 501 Y N 0.000 120.304 120.300 0.007 0.000 2.660 501 Y HA 0.000 4.559 4.550 0.015 0.000 0.201 501 Y CA 0.000 58.121 58.100 0.036 0.000 1.940 501 Y CB 0.000 38.536 38.460 0.127 0.000 1.050 501 Y HN 0.000 nan 8.280 nan 0.000 0.758