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 3f3w_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VMEYMSKGCL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LXXXXXXXXX XXXXXXXFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.637 176.600 0.061 0.000 0.988 257 K CA 0.000 56.316 56.287 0.048 0.000 0.838 257 K CB 0.000 32.525 32.500 0.042 0.000 1.064 258 D N -1.684 118.770 120.400 0.090 0.000 2.531 258 D HA 0.648 5.300 4.640 0.019 0.000 0.244 258 D C 1.070 177.433 176.300 0.104 0.000 1.090 258 D CA 0.122 54.185 54.000 0.106 0.000 0.989 258 D CB 1.489 42.384 40.800 0.158 0.000 1.433 258 D HN 0.284 nan 8.370 nan 0.000 0.492 259 A N 0.029 122.872 122.820 0.039 0.000 2.076 259 A HA -0.117 4.215 4.320 0.019 0.000 0.220 259 A C 1.591 179.138 177.584 -0.063 0.000 1.160 259 A CA 0.857 52.865 52.037 -0.048 0.000 0.653 259 A CB -1.118 17.799 19.000 -0.138 0.000 0.801 259 A HN 0.689 nan 8.150 nan 0.000 0.455 260 W N 0.188 121.510 121.300 0.036 0.000 2.468 260 W HA 0.044 4.715 4.660 0.017 0.000 0.262 260 W C 1.008 177.541 176.519 0.023 0.000 1.241 260 W CA 0.626 57.990 57.345 0.032 0.000 1.232 260 W CB -0.059 29.411 29.460 0.016 0.000 1.124 260 W HN 0.280 nan 8.180 nan 0.000 0.597 261 E N 1.446 121.773 120.200 0.212 0.000 2.413 261 E HA 0.208 4.570 4.350 0.019 0.000 0.263 261 E C -0.094 176.577 176.600 0.118 0.000 1.015 261 E CA 0.211 56.693 56.400 0.136 0.000 0.916 261 E CB 0.138 29.895 29.700 0.095 0.000 0.947 261 E HN 0.231 nan 8.360 nan 0.000 0.440 262 I N 0.339 120.967 120.570 0.097 0.000 3.074 262 I HA 0.692 4.873 4.170 0.019 0.000 0.310 262 I C -2.528 173.631 176.117 0.070 0.000 1.153 262 I CA -2.677 58.692 61.300 0.117 0.000 0.993 262 I CB 2.427 40.533 38.000 0.176 0.000 1.237 262 I HN 0.323 nan 8.210 nan 0.000 0.443 263 P HA 0.282 nan 4.420 nan 0.000 0.282 263 P C -0.089 177.218 177.300 0.011 0.000 1.249 263 P CA -0.565 62.554 63.100 0.032 0.000 0.806 263 P CB 1.081 32.804 31.700 0.039 0.000 0.984 264 R N 0.911 121.375 120.500 -0.061 0.000 2.341 264 R HA -0.088 4.263 4.340 0.019 0.000 0.213 264 R C 0.591 176.862 176.300 -0.049 0.000 1.082 264 R CA 1.189 57.211 56.100 -0.130 0.000 1.017 264 R CB -0.485 29.653 30.300 -0.271 0.000 0.860 264 R HN 0.301 nan 8.270 nan 0.000 0.473 265 E N 1.022 121.221 120.200 -0.003 0.000 2.385 265 E HA -0.011 4.351 4.350 0.019 0.000 0.194 265 E C 1.204 177.845 176.600 0.069 0.000 1.013 265 E CA 0.944 57.358 56.400 0.022 0.000 0.866 265 E CB 0.487 30.194 29.700 0.012 0.000 0.832 265 E HN 0.471 nan 8.360 nan 0.000 0.500 266 S N -0.178 115.596 115.700 0.122 0.000 2.607 266 S HA 0.089 4.570 4.470 0.019 0.000 0.224 266 S C 0.548 175.312 174.600 0.273 0.000 0.969 266 S CA 0.121 58.442 58.200 0.201 0.000 0.927 266 S CB -0.118 63.269 63.200 0.312 0.000 0.772 266 S HN 0.058 nan 8.310 nan 0.000 0.533 267 L N 1.797 123.136 121.223 0.193 0.000 2.342 267 L HA 0.593 4.945 4.340 0.019 0.000 0.276 267 L C 0.377 177.324 176.870 0.128 0.000 0.997 267 L CA -0.679 54.277 54.840 0.194 0.000 0.838 267 L CB 1.348 43.522 42.059 0.191 0.000 1.224 267 L HN 0.157 nan 8.230 nan 0.000 0.416 268 R N 3.974 124.545 120.500 0.118 0.000 2.235 268 R HA 0.528 4.880 4.340 0.019 0.000 0.338 268 R C -0.741 175.606 176.300 0.079 0.000 1.087 268 R CA -0.526 55.621 56.100 0.079 0.000 0.948 268 R CB -0.023 30.316 30.300 0.066 0.000 1.099 268 R HN 0.484 nan 8.270 nan 0.000 0.483 269 L N 2.432 123.681 121.223 0.044 0.000 2.410 269 L HA 0.181 4.532 4.340 0.019 0.000 0.273 269 L C 1.113 178.065 176.870 0.136 0.000 1.144 269 L CA 0.567 55.429 54.840 0.037 0.000 0.863 269 L CB 1.170 43.096 42.059 -0.222 0.000 1.140 269 L HN 0.851 nan 8.230 nan 0.000 0.463 270 E N 2.122 122.493 120.200 0.286 0.000 2.406 270 E HA 0.230 4.592 4.350 0.019 0.000 0.200 270 E C -0.602 176.227 176.600 0.381 0.000 1.034 270 E CA -0.207 56.356 56.400 0.272 0.000 1.057 270 E CB 0.229 30.000 29.700 0.118 0.000 1.751 270 E HN 0.253 nan 8.360 nan 0.000 0.525 271 V N 2.346 122.365 119.914 0.176 0.000 2.427 271 V HA 0.395 4.526 4.120 0.019 0.000 0.286 271 V C 0.331 176.141 176.094 -0.473 0.000 1.034 271 V CA -0.548 61.699 62.300 -0.089 0.000 0.893 271 V CB 0.838 32.608 31.823 -0.089 0.000 0.982 271 V HN 0.361 nan 8.190 nan 0.000 0.452 272 K N 3.979 123.776 120.400 -1.006 0.000 2.276 272 K HA 0.549 4.880 4.320 0.019 0.000 0.259 272 K C 0.041 176.227 176.600 -0.689 0.000 1.001 272 K CA 0.266 55.671 56.287 -1.470 0.000 0.927 272 K CB 0.077 31.868 32.500 -1.182 0.000 0.969 272 K HN 0.747 nan 8.250 nan 0.000 0.490 273 L N 0.526 121.403 121.223 -0.577 0.000 3.333 273 L HA 0.427 4.778 4.340 0.019 0.000 0.299 273 L C 0.801 177.526 176.870 -0.241 0.000 1.256 273 L CA 0.139 54.800 54.840 -0.299 0.000 1.037 273 L CB 0.226 42.168 42.059 -0.195 0.000 1.423 273 L HN 1.254 nan 8.230 nan 0.000 0.605 274 G N 0.715 109.357 108.800 -0.263 0.000 2.570 274 G HA2 -0.094 3.877 3.960 0.019 0.000 0.686 274 G HA3 -0.094 3.877 3.960 0.019 0.000 0.686 274 G C -1.183 173.649 174.900 -0.112 0.000 1.257 274 G CA -0.885 44.117 45.100 -0.164 0.000 0.846 274 G HN 0.106 nan 8.290 nan 0.000 0.627 275 Q N -0.368 119.392 119.800 -0.067 0.000 2.342 275 Q HA 0.666 5.018 4.340 0.019 0.000 0.267 275 Q C 0.645 176.624 176.000 -0.034 0.000 1.038 275 Q CA -0.432 55.357 55.803 -0.025 0.000 0.832 275 Q CB 2.239 30.974 28.738 -0.004 0.000 1.323 275 Q HN 1.071 nan 8.270 nan 0.000 0.448 276 G N -0.478 108.310 108.800 -0.020 0.000 2.568 276 G HA2 0.202 4.173 3.960 0.019 0.000 0.293 276 G HA3 0.202 4.173 3.960 0.019 0.000 0.293 276 G C 0.299 175.147 174.900 -0.087 0.000 1.347 276 G CA -0.521 44.542 45.100 -0.061 0.000 1.039 276 G HN 0.819 nan 8.290 nan 0.000 0.523 277 C N -1.216 117.953 119.300 -0.218 0.000 2.450 277 C HA 0.159 4.630 4.460 0.019 0.000 0.279 277 C C 2.402 177.334 174.990 -0.096 0.000 1.335 277 C CA 0.428 59.312 59.018 -0.223 0.000 1.749 277 C CB -1.471 26.055 27.740 -0.357 0.000 1.963 277 C HN 0.539 nan 8.230 nan 0.000 0.501 278 F N 0.714 120.689 119.950 0.040 0.000 2.710 278 F HA 0.309 4.848 4.527 0.019 0.000 0.298 278 F C 1.526 177.321 175.800 -0.009 0.000 1.137 278 F CA 0.368 58.388 58.000 0.032 0.000 1.444 278 F CB -0.004 39.058 39.000 0.103 0.000 1.111 278 F HN 0.521 nan 8.300 nan 0.000 0.580 279 G N 0.026 108.928 108.800 0.170 0.000 2.345 279 G HA2 0.160 4.131 3.960 0.019 0.000 0.285 279 G HA3 0.160 4.131 3.960 0.019 0.000 0.285 279 G C -1.734 173.233 174.900 0.113 0.000 1.297 279 G CA -1.021 44.140 45.100 0.103 0.000 0.875 279 G HN 0.020 nan 8.290 nan 0.000 0.506 280 E N -1.315 118.965 120.200 0.133 0.000 2.235 280 E HA 0.633 4.995 4.350 0.019 0.000 0.265 280 E C -0.939 175.789 176.600 0.214 0.000 0.940 280 E CA -0.962 55.554 56.400 0.193 0.000 0.819 280 E CB 2.866 32.813 29.700 0.413 0.000 1.206 280 E HN 0.344 nan 8.360 nan 0.000 0.409 281 V N 1.597 121.589 119.914 0.129 0.000 2.448 281 V HA 0.369 4.500 4.120 0.019 0.000 0.295 281 V C -1.254 174.872 176.094 0.053 0.000 1.025 281 V CA -0.839 61.519 62.300 0.097 0.000 0.859 281 V CB 0.569 32.368 31.823 -0.041 0.000 0.988 281 V HN 0.592 nan 8.190 nan 0.000 0.431 282 W N 4.039 125.294 121.300 -0.076 0.000 2.785 282 W HA 0.715 5.386 4.660 0.019 0.000 0.333 282 W C 0.118 176.609 176.519 -0.047 0.000 1.062 282 W CA -0.813 56.494 57.345 -0.064 0.000 1.233 282 W CB 1.977 31.386 29.460 -0.085 0.000 1.413 282 W HN 0.573 nan 8.180 nan 0.000 0.489 283 M N 3.361 123.019 119.600 0.096 0.000 2.241 283 M HA 0.729 5.221 4.480 0.019 0.000 0.335 283 M C 0.433 176.743 176.300 0.017 0.000 1.122 283 M CA 1.214 56.483 55.300 -0.051 0.000 1.164 283 M CB 0.685 33.130 32.600 -0.258 0.000 1.459 283 M HN 0.608 nan 8.290 nan 0.000 0.461 284 G N 1.299 110.065 108.800 -0.057 0.000 2.435 284 G HA2 0.377 4.348 3.960 0.019 0.000 0.228 284 G HA3 0.377 4.348 3.960 0.019 0.000 0.228 284 G C -1.546 173.383 174.900 0.049 0.000 1.198 284 G CA -0.523 44.595 45.100 0.031 0.000 0.948 284 G HN 0.686 nan 8.290 nan 0.000 0.487 285 T N 0.362 114.986 114.554 0.117 0.000 3.011 285 T HA 0.477 4.839 4.350 0.019 0.000 0.303 285 T C -2.103 172.753 174.700 0.259 0.000 0.997 285 T CA -0.142 62.050 62.100 0.153 0.000 1.007 285 T CB 1.618 70.543 68.868 0.094 0.000 1.017 285 T HN 0.593 nan 8.240 nan 0.000 0.443 286 W N 4.693 126.031 121.300 0.063 0.000 2.532 286 W HA 0.458 5.129 4.660 0.018 0.000 0.321 286 W C -0.109 176.424 176.519 0.023 0.000 1.037 286 W CA -1.228 56.151 57.345 0.058 0.000 1.220 286 W CB 0.264 29.775 29.460 0.085 0.000 1.361 286 W HN 0.731 nan 8.180 nan 0.000 0.468 287 N N 3.756 122.409 118.700 -0.079 0.000 2.727 287 N HA -0.203 4.549 4.740 0.019 0.000 0.249 287 N C 1.158 176.605 175.510 -0.107 0.000 1.048 287 N CA 1.925 54.844 53.050 -0.219 0.000 0.714 287 N CB -1.514 36.662 38.487 -0.518 0.000 0.959 287 N HN 1.223 nan 8.380 nan 0.000 0.544 288 G N -1.201 107.594 108.800 -0.008 0.000 2.230 288 G HA2 -0.419 3.553 3.960 0.019 0.000 0.270 288 G HA3 -0.419 3.553 3.960 0.019 0.000 0.270 288 G C 0.780 175.675 174.900 -0.008 0.000 0.987 288 G CA 2.200 47.301 45.100 0.002 0.000 0.664 288 G HN 1.192 nan 8.290 nan 0.000 0.539 289 T N -3.648 110.886 114.554 -0.033 0.000 3.170 289 T HA 0.512 4.873 4.350 0.019 0.000 0.288 289 T C 0.253 174.950 174.700 -0.005 0.000 0.992 289 T CA 0.826 62.907 62.100 -0.031 0.000 0.909 289 T CB 0.943 69.769 68.868 -0.069 0.000 1.133 289 T HN 0.427 nan 8.240 nan 0.000 0.530 290 T N 2.486 117.068 114.554 0.046 0.000 2.937 290 T HA 0.458 4.819 4.350 0.019 0.000 0.297 290 T C -0.477 174.343 174.700 0.201 0.000 0.991 290 T CA -0.811 61.367 62.100 0.130 0.000 0.990 290 T CB 1.751 70.708 68.868 0.149 0.000 0.991 290 T HN 0.119 nan 8.240 nan 0.000 0.440 291 R N 2.441 123.054 120.500 0.188 0.000 2.404 291 R HA 0.398 4.749 4.340 0.019 0.000 0.315 291 R C 0.198 176.669 176.300 0.284 0.000 1.032 291 R CA -0.105 56.088 56.100 0.154 0.000 0.992 291 R CB 0.258 30.654 30.300 0.161 0.000 0.959 291 R HN 0.572 nan 8.270 nan 0.000 0.428 292 V N -0.892 119.146 119.914 0.206 0.000 3.102 292 V HA 0.888 5.020 4.120 0.019 0.000 0.312 292 V C -0.582 175.626 176.094 0.190 0.000 1.135 292 V CA -1.260 61.202 62.300 0.270 0.000 1.022 292 V CB 2.179 34.185 31.823 0.305 0.000 1.056 292 V HN 0.712 nan 8.190 nan 0.000 0.436 293 A N 2.990 125.924 122.820 0.190 0.000 2.303 293 A HA 0.886 5.217 4.320 0.019 0.000 0.320 293 A C -0.630 177.006 177.584 0.086 0.000 1.192 293 A CA -0.619 51.518 52.037 0.166 0.000 0.821 293 A CB 0.501 19.603 19.000 0.169 0.000 1.188 293 A HN 0.882 nan 8.150 nan 0.000 0.492 294 I N 2.386 123.008 120.570 0.086 0.000 2.362 294 I HA 0.325 4.507 4.170 0.019 0.000 0.289 294 I C 0.228 176.359 176.117 0.022 0.000 0.994 294 I CA -0.414 60.901 61.300 0.025 0.000 1.158 294 I CB 1.760 39.739 38.000 -0.036 0.000 1.315 294 I HN 0.631 nan 8.210 nan 0.000 0.451 295 K N 4.466 124.880 120.400 0.024 0.000 2.130 295 K HA 0.530 4.861 4.320 0.019 0.000 0.268 295 K C -0.641 176.023 176.600 0.107 0.000 0.983 295 K CA -0.343 55.999 56.287 0.091 0.000 0.893 295 K CB 1.336 33.906 32.500 0.117 0.000 1.066 295 K HN 0.543 nan 8.250 nan 0.000 0.450 296 T N 3.134 117.752 114.554 0.107 0.000 2.925 296 T HA 0.363 4.725 4.350 0.019 0.000 0.285 296 T C -1.049 173.587 174.700 -0.106 0.000 1.021 296 T CA -0.709 61.369 62.100 -0.036 0.000 1.042 296 T CB 1.114 69.927 68.868 -0.091 0.000 1.037 296 T HN 0.403 nan 8.240 nan 0.000 0.481 297 L N 2.191 123.124 121.223 -0.483 0.000 2.319 297 L HA 0.664 5.015 4.340 0.019 0.000 0.281 297 L C 0.125 176.814 176.870 -0.302 0.000 1.005 297 L CA -0.662 53.707 54.840 -0.784 0.000 0.828 297 L CB 0.183 41.327 42.059 -1.525 0.000 1.227 297 L HN 0.714 nan 8.230 nan 0.000 0.415 298 K N 5.847 126.157 120.400 -0.151 0.000 2.412 298 K HA 0.478 4.809 4.320 0.019 0.000 0.284 298 K C -2.659 173.892 176.600 -0.082 0.000 1.046 298 K CA -1.190 55.060 56.287 -0.063 0.000 0.999 298 K CB -0.932 31.570 32.500 0.004 0.000 0.941 298 K HN 0.608 nan 8.250 nan 0.000 0.474 299 P HA 0.259 nan 4.420 nan 0.000 0.271 299 P C 1.090 178.367 177.300 -0.038 0.000 1.216 299 P CA 1.320 64.382 63.100 -0.064 0.000 0.771 299 P CB 1.236 32.909 31.700 -0.044 0.000 0.864 300 G N 2.347 111.123 108.800 -0.040 0.000 2.284 300 G HA2 -0.326 3.646 3.960 0.019 0.000 0.247 300 G HA3 -0.326 3.646 3.960 0.019 0.000 0.247 300 G C 1.101 176.001 174.900 -0.001 0.000 1.012 300 G CA 0.671 45.760 45.100 -0.018 0.000 0.618 300 G HN 0.615 nan 8.290 nan 0.000 0.521 301 T N -2.164 112.395 114.554 0.008 0.000 3.072 301 T HA 0.511 4.872 4.350 0.019 0.000 0.266 301 T C 0.864 175.587 174.700 0.039 0.000 1.127 301 T CA 1.837 63.979 62.100 0.071 0.000 1.107 301 T CB 0.339 69.292 68.868 0.143 0.000 0.910 301 T HN 1.254 nan 8.240 nan 0.000 0.513 302 M N 0.803 120.365 119.600 -0.062 0.000 2.956 302 M HA 0.359 4.851 4.480 0.019 0.000 0.272 302 M C -1.502 174.739 176.300 -0.099 0.000 1.132 302 M CA -0.652 54.571 55.300 -0.130 0.000 0.805 302 M CB 1.768 34.164 32.600 -0.341 0.000 1.639 302 M HN 0.118 nan 8.290 nan 0.000 0.520 303 S N 1.659 117.314 115.700 -0.074 0.000 2.565 303 S HA 0.470 4.952 4.470 0.019 0.000 0.274 303 S C -2.361 172.238 174.600 -0.001 0.000 1.309 303 S CA -0.999 57.179 58.200 -0.036 0.000 1.043 303 S CB 0.802 63.987 63.200 -0.024 0.000 0.939 303 S HN 0.556 nan 8.310 nan 0.000 0.504 304 P HA -0.206 nan 4.420 nan 0.000 0.216 304 P C 1.357 178.700 177.300 0.072 0.000 1.167 304 P CA 1.314 64.460 63.100 0.077 0.000 0.933 304 P CB -0.028 31.698 31.700 0.043 0.000 0.793 305 E N -1.429 118.787 120.200 0.028 0.000 2.501 305 E HA -0.123 4.239 4.350 0.019 0.000 0.203 305 E C 1.557 178.154 176.600 -0.006 0.000 1.072 305 E CA 1.077 57.482 56.400 0.009 0.000 0.885 305 E CB -0.209 29.492 29.700 0.001 0.000 0.813 305 E HN 0.236 nan 8.360 nan 0.000 0.556 306 A N -0.590 122.229 122.820 -0.002 0.000 2.026 306 A HA 0.049 4.381 4.320 0.019 0.000 0.198 306 A C 1.644 179.207 177.584 -0.035 0.000 1.390 306 A CA -0.251 51.766 52.037 -0.033 0.000 0.915 306 A CB -0.384 18.580 19.000 -0.060 0.000 0.974 306 A HN 0.232 nan 8.150 nan 0.000 0.477 307 F N 0.810 120.676 119.950 -0.140 0.000 2.293 307 F HA 0.054 4.593 4.527 0.020 0.000 0.300 307 F C 1.235 176.987 175.800 -0.079 0.000 1.086 307 F CA 1.334 59.255 58.000 -0.132 0.000 1.375 307 F CB -0.001 38.928 39.000 -0.119 0.000 1.045 307 F HN 0.099 nan 8.300 nan 0.000 0.516 308 L N -0.241 120.917 121.223 -0.108 0.000 2.628 308 L HA 0.109 4.460 4.340 0.019 0.000 0.229 308 L C 1.832 178.607 176.870 -0.158 0.000 1.137 308 L CA 0.133 54.874 54.840 -0.164 0.000 0.909 308 L CB -0.343 41.703 42.059 -0.021 0.000 1.137 308 L HN 0.093 nan 8.230 nan 0.000 0.470 309 Q N 0.005 119.719 119.800 -0.144 0.000 2.297 309 Q HA -0.191 4.160 4.340 0.019 0.000 0.204 309 Q C 1.779 177.688 176.000 -0.151 0.000 0.962 309 Q CA 0.919 56.653 55.803 -0.117 0.000 0.879 309 Q CB 0.236 28.926 28.738 -0.079 0.000 0.947 309 Q HN 0.524 nan 8.270 nan 0.000 0.462 310 E N 0.798 120.869 120.200 -0.215 0.000 2.007 310 E HA -0.220 4.141 4.350 0.019 0.000 0.194 310 E C 1.918 178.371 176.600 -0.245 0.000 0.999 310 E CA 1.147 57.409 56.400 -0.230 0.000 0.811 310 E CB -0.095 29.425 29.700 -0.300 0.000 0.762 310 E HN 0.318 nan 8.360 nan 0.000 0.450 311 A N 0.648 123.297 122.820 -0.286 0.000 1.948 311 A HA -0.292 4.040 4.320 0.019 0.000 0.220 311 A C 2.236 179.638 177.584 -0.304 0.000 1.177 311 A CA 2.179 54.035 52.037 -0.302 0.000 0.636 311 A CB -1.151 17.683 19.000 -0.277 0.000 0.815 311 A HN 0.369 nan 8.150 nan 0.000 0.449 312 Q N -0.747 118.919 119.800 -0.223 0.000 2.077 312 Q HA -0.166 4.185 4.340 0.019 0.000 0.206 312 Q C 2.214 178.108 176.000 -0.177 0.000 0.989 312 Q CA 2.208 57.907 55.803 -0.174 0.000 0.853 312 Q CB -0.967 27.706 28.738 -0.109 0.000 0.907 312 Q HN 0.593 nan 8.270 nan 0.000 0.418 313 V N 0.359 120.168 119.914 -0.176 0.000 2.379 313 V HA -0.146 3.986 4.120 0.019 0.000 0.245 313 V C 2.511 178.467 176.094 -0.229 0.000 1.044 313 V CA 2.144 64.332 62.300 -0.188 0.000 1.036 313 V CB -0.579 31.145 31.823 -0.164 0.000 0.664 313 V HN 0.557 nan 8.190 nan 0.000 0.453 314 M N -0.626 118.829 119.600 -0.242 0.000 2.435 314 M HA -0.197 4.295 4.480 0.019 0.000 0.262 314 M C 1.965 178.088 176.300 -0.294 0.000 1.065 314 M CA 1.576 56.726 55.300 -0.251 0.000 1.076 314 M CB -0.335 32.106 32.600 -0.265 0.000 1.403 314 M HN 0.288 nan 8.290 nan 0.000 0.454 315 K N -0.308 119.890 120.400 -0.337 0.000 2.243 315 K HA -0.063 4.269 4.320 0.019 0.000 0.201 315 K C 1.803 178.368 176.600 -0.058 0.000 1.051 315 K CA 0.799 56.916 56.287 -0.283 0.000 0.970 315 K CB 0.130 32.436 32.500 -0.323 0.000 0.755 315 K HN 0.118 nan 8.250 nan 0.000 0.465 316 K N 0.520 120.872 120.400 -0.081 0.000 2.186 316 K HA 0.114 4.445 4.320 0.019 0.000 0.202 316 K C 0.228 176.839 176.600 0.018 0.000 1.052 316 K CA 0.573 56.843 56.287 -0.028 0.000 0.965 316 K CB 0.388 32.842 32.500 -0.078 0.000 0.746 316 K HN -0.032 nan 8.250 nan 0.000 0.457 317 L N 2.268 123.479 121.223 -0.019 0.000 2.297 317 L HA 0.361 4.712 4.340 0.019 0.000 0.277 317 L C -0.795 176.153 176.870 0.129 0.000 1.040 317 L CA -0.365 54.550 54.840 0.124 0.000 0.867 317 L CB 1.031 43.045 42.059 -0.076 0.000 1.244 317 L HN 0.001 nan 8.230 nan 0.000 0.433 318 R N 2.387 122.980 120.500 0.155 0.000 2.513 318 R HA 0.609 4.960 4.340 0.019 0.000 0.301 318 R C -1.051 175.080 176.300 -0.282 0.000 0.968 318 R CA -0.832 55.252 56.100 -0.028 0.000 0.872 318 R CB 2.332 32.672 30.300 0.067 0.000 1.177 318 R HN 0.449 nan 8.270 nan 0.000 0.444 319 H N 1.710 120.526 119.070 -0.423 0.000 3.094 319 H HA -0.008 4.559 4.556 0.017 0.000 0.335 319 H C 0.045 175.210 175.328 -0.272 0.000 1.254 319 H CA -0.273 55.444 56.048 -0.552 0.000 1.240 319 H CB 1.754 30.850 29.762 -1.110 0.000 1.936 319 H HN 0.831 nan 8.280 nan 0.000 0.536 320 E N 1.794 121.558 120.200 -0.726 0.000 2.204 320 E HA -0.124 4.237 4.350 0.019 0.000 0.195 320 E C 0.336 176.881 176.600 -0.091 0.000 0.990 320 E CA 0.850 57.053 56.400 -0.329 0.000 0.821 320 E CB 0.223 29.728 29.700 -0.325 0.000 0.750 320 E HN 0.177 nan 8.360 nan 0.000 0.477 321 K N 0.577 121.059 120.400 0.137 0.000 2.387 321 K HA 0.299 4.630 4.320 0.019 0.000 0.198 321 K C 0.166 176.818 176.600 0.087 0.000 1.022 321 K CA 0.041 56.410 56.287 0.138 0.000 1.128 321 K CB 0.519 33.117 32.500 0.163 0.000 0.853 321 K HN 0.212 nan 8.250 nan 0.000 0.523 322 L N 0.937 122.200 121.223 0.067 0.000 2.331 322 L HA 0.348 4.699 4.340 0.019 0.000 0.275 322 L C 0.330 177.183 176.870 -0.028 0.000 1.022 322 L CA -1.178 53.663 54.840 0.002 0.000 0.812 322 L CB 1.777 43.828 42.059 -0.014 0.000 1.257 322 L HN -0.290 nan 8.230 nan 0.000 0.435 323 V N 1.713 121.604 119.914 -0.039 0.000 2.901 323 V HA -0.084 4.048 4.120 0.019 0.000 0.307 323 V C 0.331 176.374 176.094 -0.085 0.000 1.084 323 V CA 0.202 62.467 62.300 -0.059 0.000 1.184 323 V CB 0.817 32.615 31.823 -0.041 0.000 0.941 323 V HN 0.758 nan 8.190 nan 0.000 0.493 324 Q N 2.970 122.696 119.800 -0.124 0.000 2.368 324 Q HA 0.426 4.777 4.340 0.019 0.000 0.263 324 Q C -0.900 174.972 176.000 -0.214 0.000 1.009 324 Q CA -0.890 54.836 55.803 -0.129 0.000 0.818 324 Q CB 1.553 30.226 28.738 -0.109 0.000 1.239 324 Q HN 0.682 nan 8.270 nan 0.000 0.464 325 L N 4.224 125.356 121.223 -0.153 0.000 2.416 325 L HA 0.067 4.418 4.340 0.019 0.000 0.272 325 L C -0.620 176.324 176.870 0.123 0.000 1.161 325 L CA 0.570 55.300 54.840 -0.183 0.000 0.845 325 L CB 0.368 42.178 42.059 -0.415 0.000 1.119 325 L HN 0.679 nan 8.230 nan 0.000 0.464 326 Y N 3.933 124.260 120.300 0.046 0.000 2.447 326 Y HA 0.658 5.219 4.550 0.018 0.000 0.286 326 Y C 0.843 176.862 175.900 0.198 0.000 1.153 326 Y CA 0.062 58.251 58.100 0.149 0.000 1.241 326 Y CB -0.294 38.089 38.460 -0.129 0.000 1.284 326 Y HN 0.698 nan 8.280 nan 0.000 0.520 327 A N -0.509 122.376 122.820 0.108 0.000 2.586 327 A HA 0.649 4.980 4.320 0.019 0.000 0.290 327 A C -1.715 175.874 177.584 0.008 0.000 1.086 327 A CA -0.196 51.889 52.037 0.081 0.000 0.665 327 A CB 0.968 19.830 19.000 -0.231 0.000 1.279 327 A HN 0.152 nan 8.150 nan 0.000 0.423 328 V N -1.354 118.602 119.914 0.070 0.000 2.656 328 V HA 0.837 4.968 4.120 0.019 0.000 0.307 328 V C -0.795 175.335 176.094 0.059 0.000 1.051 328 V CA -0.740 61.593 62.300 0.054 0.000 0.893 328 V CB 1.429 33.280 31.823 0.047 0.000 0.999 328 V HN 0.898 nan 8.190 nan 0.000 0.426 329 V N 4.797 124.752 119.914 0.068 0.000 2.277 329 V HA 0.354 4.486 4.120 0.019 0.000 0.269 329 V C 1.001 177.124 176.094 0.049 0.000 1.036 329 V CA 0.496 62.805 62.300 0.015 0.000 0.821 329 V CB 0.975 32.734 31.823 -0.107 0.000 1.052 329 V HN 1.125 nan 8.190 nan 0.000 0.462 330 S N 2.660 118.388 115.700 0.046 0.000 2.582 330 S HA 0.395 4.877 4.470 0.019 0.000 0.249 330 S C 0.053 174.671 174.600 0.031 0.000 1.072 330 S CA -0.526 57.710 58.200 0.061 0.000 1.115 330 S CB -0.228 63.007 63.200 0.059 0.000 0.790 330 S HN 0.726 nan 8.310 nan 0.000 0.459 331 E N 1.658 121.858 120.200 -0.000 0.000 2.278 331 E HA 0.179 4.540 4.350 0.019 0.000 0.272 331 E C -0.952 175.618 176.600 -0.051 0.000 0.890 331 E CA -0.505 55.883 56.400 -0.020 0.000 0.770 331 E CB 1.709 31.394 29.700 -0.025 0.000 1.212 331 E HN 0.531 nan 8.360 nan 0.000 0.415 332 E N 3.515 123.690 120.200 -0.041 0.000 2.452 332 E HA 0.080 4.442 4.350 0.019 0.000 0.261 332 E C -1.835 174.718 176.600 -0.077 0.000 0.987 332 E CA -1.045 55.323 56.400 -0.052 0.000 0.926 332 E CB -0.268 29.407 29.700 -0.042 0.000 0.934 332 E HN 0.214 nan 8.360 nan 0.000 0.452 333 P HA 0.125 nan 4.420 nan 0.000 0.268 333 P C -0.347 176.935 177.300 -0.029 0.000 1.205 333 P CA 0.163 63.245 63.100 -0.031 0.000 0.771 333 P CB 0.663 32.397 31.700 0.056 0.000 0.858 334 I N 2.812 123.425 120.570 0.071 0.000 2.353 334 I HA 0.216 4.398 4.170 0.019 0.000 0.293 334 I C -0.254 176.170 176.117 0.512 0.000 0.992 334 I CA -0.623 60.780 61.300 0.173 0.000 1.268 334 I CB 0.490 38.567 38.000 0.129 0.000 1.387 334 I HN 0.251 nan 8.210 nan 0.000 0.478 335 Y N 5.897 126.261 120.300 0.106 0.000 2.425 335 Y HA 0.568 5.129 4.550 0.019 0.000 0.344 335 Y C -0.008 175.959 175.900 0.112 0.000 0.969 335 Y CA -1.387 56.779 58.100 0.110 0.000 1.052 335 Y CB 1.717 40.189 38.460 0.021 0.000 1.215 335 Y HN 0.284 nan 8.280 nan 0.000 0.451 336 I N 3.648 124.349 120.570 0.220 0.000 2.441 336 I HA 0.597 4.778 4.170 0.019 0.000 0.295 336 I C -0.858 175.263 176.117 0.008 0.000 0.994 336 I CA -1.128 60.203 61.300 0.051 0.000 1.144 336 I CB 1.813 39.770 38.000 -0.071 0.000 1.314 336 I HN 0.153 nan 8.210 nan 0.000 0.445 337 V N 6.816 126.707 119.914 -0.039 0.000 2.540 337 V HA 0.596 4.728 4.120 0.019 0.000 0.302 337 V C 0.015 176.063 176.094 -0.077 0.000 1.035 337 V CA -0.509 61.760 62.300 -0.052 0.000 0.873 337 V CB 1.772 33.507 31.823 -0.146 0.000 0.992 337 V HN 0.749 nan 8.190 nan 0.000 0.428 338 M N 1.827 121.356 119.600 -0.119 0.000 2.755 338 M HA 0.652 5.143 4.480 0.019 0.000 0.273 338 M C -0.476 175.514 176.300 -0.515 0.000 1.278 338 M CA -0.809 54.267 55.300 -0.374 0.000 0.819 338 M CB 2.165 34.617 32.600 -0.247 0.000 1.694 338 M HN 0.716 nan 8.290 nan 0.000 0.460 339 E N 1.258 120.897 120.200 -0.934 0.000 2.415 339 E HA 0.048 4.410 4.350 0.019 0.000 0.262 339 E C -1.841 174.721 176.600 -0.063 0.000 1.038 339 E CA -0.205 55.906 56.400 -0.481 0.000 0.921 339 E CB 0.686 30.179 29.700 -0.346 0.000 0.950 339 E HN 0.577 nan 8.360 nan 0.000 0.438 340 Y N 4.564 124.854 120.300 -0.017 0.000 2.327 340 Y HA 0.246 4.807 4.550 0.019 0.000 0.336 340 Y C -0.632 175.268 175.900 0.001 0.000 1.035 340 Y CA -0.979 57.125 58.100 0.007 0.000 1.165 340 Y CB 0.980 39.473 38.460 0.055 0.000 1.181 340 Y HN 0.467 nan 8.280 nan 0.000 0.494 341 M N 6.083 125.272 119.600 -0.685 0.000 2.061 341 M HA 0.154 4.646 4.480 0.019 0.000 0.346 341 M C 0.913 176.742 176.300 -0.785 0.000 1.112 341 M CA -0.220 54.760 55.300 -0.533 0.000 1.021 341 M CB 1.026 33.450 32.600 -0.293 0.000 1.530 341 M HN 0.838 nan 8.290 nan 0.000 0.437 342 S N 1.813 117.199 115.700 -0.522 0.000 2.603 342 S HA -0.008 4.473 4.470 0.019 0.000 0.229 342 S C 1.063 175.543 174.600 -0.200 0.000 0.972 342 S CA 0.576 58.572 58.200 -0.340 0.000 0.935 342 S CB -0.047 63.139 63.200 -0.022 0.000 0.769 342 S HN 0.677 nan 8.310 nan 0.000 0.536 343 K N 0.834 121.079 120.400 -0.258 0.000 2.402 343 K HA 0.431 4.763 4.320 0.019 0.000 0.204 343 K C 1.062 177.558 176.600 -0.174 0.000 1.056 343 K CA 0.326 56.488 56.287 -0.209 0.000 1.069 343 K CB 0.824 33.075 32.500 -0.416 0.000 0.888 343 K HN 0.423 nan 8.250 nan 0.000 0.546 344 G N 1.125 109.806 108.800 -0.198 0.000 2.692 344 G HA2 -0.352 3.619 3.960 0.019 0.000 0.248 344 G HA3 -0.352 3.619 3.960 0.019 0.000 0.248 344 G C 0.117 174.982 174.900 -0.058 0.000 1.340 344 G CA -0.458 44.571 45.100 -0.119 0.000 0.896 344 G HN 0.349 nan 8.290 nan 0.000 0.570 345 C N -0.402 118.915 119.300 0.027 0.000 2.597 345 C HA 0.260 4.731 4.460 0.019 0.000 0.412 345 C C 2.412 177.457 174.990 0.092 0.000 1.348 345 C CA 0.721 59.814 59.018 0.125 0.000 1.769 345 C CB -0.379 27.453 27.740 0.154 0.000 2.641 345 C HN 1.406 nan 8.230 nan 0.000 0.612 346 L N 4.992 126.264 121.223 0.082 0.000 2.275 346 L HA 0.046 4.397 4.340 0.019 0.000 0.215 346 L C 1.767 178.732 176.870 0.158 0.000 1.119 346 L CA 1.525 56.426 54.840 0.103 0.000 0.790 346 L CB -0.718 41.380 42.059 0.064 0.000 0.919 346 L HN 0.844 nan 8.230 nan 0.000 0.443 347 L N -0.627 120.668 121.223 0.120 0.000 2.072 347 L HA -0.117 4.234 4.340 0.019 0.000 0.205 347 L C 1.993 178.934 176.870 0.118 0.000 1.079 347 L CA 1.728 56.635 54.840 0.112 0.000 0.752 347 L CB -0.825 41.284 42.059 0.084 0.000 0.906 347 L HN 0.280 nan 8.230 nan 0.000 0.436 348 D N -1.191 119.284 120.400 0.124 0.000 2.144 348 D HA -0.204 4.448 4.640 0.019 0.000 0.200 348 D C 2.036 178.434 176.300 0.163 0.000 0.978 348 D CA 1.112 55.180 54.000 0.114 0.000 0.833 348 D CB -0.222 40.636 40.800 0.097 0.000 0.961 348 D HN 0.319 nan 8.370 nan 0.000 0.470 349 F N 1.411 121.372 119.950 0.018 0.000 2.102 349 F HA -0.099 4.439 4.527 0.019 0.000 0.298 349 F C 2.160 177.969 175.800 0.016 0.000 1.105 349 F CA 1.043 59.053 58.000 0.017 0.000 1.239 349 F CB -0.301 38.709 39.000 0.017 0.000 0.991 349 F HN -0.130 nan 8.300 nan 0.000 0.474 350 L N 0.296 121.585 121.223 0.110 0.000 2.141 350 L HA -0.202 4.149 4.340 0.019 0.000 0.209 350 L C 2.344 179.185 176.870 -0.048 0.000 1.094 350 L CA 1.619 56.452 54.840 -0.012 0.000 0.763 350 L CB -0.635 41.457 42.059 0.055 0.000 0.908 350 L HN 0.183 nan 8.230 nan 0.000 0.437 351 K N -0.165 120.230 120.400 -0.009 0.000 2.284 351 K HA 0.152 4.483 4.320 0.019 0.000 0.198 351 K C 1.297 177.869 176.600 -0.048 0.000 1.048 351 K CA 0.537 56.813 56.287 -0.019 0.000 0.987 351 K CB -0.273 32.235 32.500 0.013 0.000 0.800 351 K HN 0.141 nan 8.250 nan 0.000 0.486 352 G N 1.519 110.290 108.800 -0.048 0.000 2.583 352 G HA2 -0.096 3.876 3.960 0.019 0.000 0.275 352 G HA3 -0.096 3.876 3.960 0.019 0.000 0.275 352 G C 0.396 175.222 174.900 -0.124 0.000 1.342 352 G CA -0.338 44.725 45.100 -0.061 0.000 1.030 352 G HN 0.200 nan 8.290 nan 0.000 0.520 353 E N -1.040 119.102 120.200 -0.097 0.000 2.147 353 E HA -0.180 4.181 4.350 0.019 0.000 0.199 353 E C 2.450 178.951 176.600 -0.165 0.000 1.005 353 E CA 1.088 57.425 56.400 -0.105 0.000 0.810 353 E CB -0.074 29.610 29.700 -0.027 0.000 0.736 353 E HN 0.284 nan 8.360 nan 0.000 0.460 354 M N -0.764 118.692 119.600 -0.241 0.000 2.374 354 M HA -0.065 4.427 4.480 0.019 0.000 0.264 354 M C 2.134 178.192 176.300 -0.403 0.000 1.067 354 M CA 0.999 56.066 55.300 -0.388 0.000 1.103 354 M CB -0.922 31.091 32.600 -0.978 0.000 1.402 354 M HN 0.098 nan 8.290 nan 0.000 0.444 355 G N -0.938 107.644 108.800 -0.362 0.000 2.744 355 G HA2 -0.173 3.799 3.960 0.019 0.000 0.211 355 G HA3 -0.173 3.799 3.960 0.019 0.000 0.211 355 G C 1.681 176.435 174.900 -0.242 0.000 1.143 355 G CA 0.418 45.360 45.100 -0.264 0.000 0.788 355 G HN 0.447 nan 8.290 nan 0.000 0.534 356 K N -0.393 119.775 120.400 -0.386 0.000 2.097 356 K HA -0.026 4.305 4.320 0.019 0.000 0.205 356 K C 1.463 177.783 176.600 -0.467 0.000 1.050 356 K CA 0.983 56.947 56.287 -0.540 0.000 0.938 356 K CB -0.185 31.746 32.500 -0.949 0.000 0.718 356 K HN 0.491 nan 8.250 nan 0.000 0.442 357 Y N 0.084 120.341 120.300 -0.072 0.000 2.458 357 Y HA 0.225 4.786 4.550 0.019 0.000 0.254 357 Y C 0.026 175.904 175.900 -0.036 0.000 1.120 357 Y CA -0.800 57.272 58.100 -0.047 0.000 1.282 357 Y CB 0.469 38.903 38.460 -0.043 0.000 1.109 357 Y HN -0.163 nan 8.280 nan 0.000 0.526 358 L N 2.756 124.007 121.223 0.047 0.000 2.418 358 L HA 0.145 4.496 4.340 0.019 0.000 0.274 358 L C 0.323 177.221 176.870 0.046 0.000 1.135 358 L CA 0.132 54.997 54.840 0.041 0.000 0.870 358 L CB 0.208 42.269 42.059 0.004 0.000 1.154 358 L HN 0.112 nan 8.230 nan 0.000 0.462 359 R N 2.120 122.656 120.500 0.059 0.000 2.797 359 R HA 0.264 4.616 4.340 0.019 0.000 0.251 359 R C 0.889 177.219 176.300 0.050 0.000 1.107 359 R CA -0.996 55.147 56.100 0.072 0.000 1.084 359 R CB 0.794 31.155 30.300 0.102 0.000 1.205 359 R HN 0.425 nan 8.270 nan 0.000 0.515 360 L N 2.099 123.364 121.223 0.071 0.000 2.081 360 L HA -0.132 4.219 4.340 0.019 0.000 0.212 360 L C -0.962 175.905 176.870 -0.006 0.000 1.080 360 L CA 2.104 56.962 54.840 0.031 0.000 0.754 360 L CB -0.937 41.147 42.059 0.041 0.000 0.893 360 L HN 0.504 nan 8.230 nan 0.000 0.433 361 P HA -0.150 nan 4.420 nan 0.000 0.217 361 P C 1.290 178.546 177.300 -0.073 0.000 1.150 361 P CA 1.163 64.063 63.100 -0.333 0.000 0.832 361 P CB 0.056 31.426 31.700 -0.549 0.000 0.787 362 Q N -0.773 119.011 119.800 -0.027 0.000 2.123 362 Q HA -0.022 4.329 4.340 0.019 0.000 0.199 362 Q C 2.159 178.187 176.000 0.047 0.000 0.966 362 Q CA 1.110 56.928 55.803 0.026 0.000 0.845 362 Q CB -1.133 27.637 28.738 0.053 0.000 0.907 362 Q HN 0.236 nan 8.270 nan 0.000 0.439 363 L N -0.664 120.583 121.223 0.039 0.000 2.046 363 L HA -0.149 4.202 4.340 0.019 0.000 0.208 363 L C 2.085 178.962 176.870 0.011 0.000 1.077 363 L CA 0.750 55.608 54.840 0.030 0.000 0.747 363 L CB -0.510 41.557 42.059 0.013 0.000 0.896 363 L HN 0.095 nan 8.230 nan 0.000 0.432 364 V N -0.344 119.577 119.914 0.010 0.000 2.427 364 V HA -0.294 3.837 4.120 0.019 0.000 0.248 364 V C 2.289 178.405 176.094 0.037 0.000 1.051 364 V CA 1.892 64.178 62.300 -0.024 0.000 1.048 364 V CB -0.502 31.291 31.823 -0.050 0.000 0.666 364 V HN 0.534 nan 8.190 nan 0.000 0.456 365 D N -0.162 120.281 120.400 0.071 0.000 2.117 365 D HA -0.188 4.463 4.640 0.019 0.000 0.197 365 D C 2.195 178.535 176.300 0.066 0.000 0.987 365 D CA 1.621 55.663 54.000 0.070 0.000 0.829 365 D CB 0.061 40.897 40.800 0.060 0.000 0.961 365 D HN 0.404 nan 8.370 nan 0.000 0.460 366 M N 0.774 120.411 119.600 0.061 0.000 2.065 366 M HA -0.173 4.319 4.480 0.019 0.000 0.259 366 M C 2.615 178.963 176.300 0.081 0.000 1.069 366 M CA 1.629 56.967 55.300 0.062 0.000 1.110 366 M CB -0.417 32.221 32.600 0.063 0.000 1.328 366 M HN -0.017 nan 8.290 nan 0.000 0.405 367 A N 0.848 123.709 122.820 0.069 0.000 1.884 367 A HA -0.219 4.113 4.320 0.019 0.000 0.219 367 A C 2.433 180.167 177.584 0.249 0.000 1.197 367 A CA 2.589 54.703 52.037 0.127 0.000 0.637 367 A CB -1.304 17.721 19.000 0.042 0.000 0.827 367 A HN 0.557 nan 8.150 nan 0.000 0.450 368 A N -1.258 121.655 122.820 0.155 0.000 1.986 368 A HA -0.255 4.077 4.320 0.019 0.000 0.220 368 A C 2.112 179.771 177.584 0.125 0.000 1.171 368 A CA 1.906 54.025 52.037 0.137 0.000 0.640 368 A CB -0.515 18.539 19.000 0.089 0.000 0.811 368 A HN 0.733 nan 8.150 nan 0.000 0.451 369 Q N -1.153 118.717 119.800 0.115 0.000 2.163 369 Q HA 0.082 4.434 4.340 0.019 0.000 0.198 369 Q C 1.960 178.019 176.000 0.097 0.000 0.954 369 Q CA 1.029 56.887 55.803 0.092 0.000 0.851 369 Q CB -0.121 28.657 28.738 0.067 0.000 0.928 369 Q HN 0.730 nan 8.270 nan 0.000 0.459 370 I N 0.788 121.444 120.570 0.142 0.000 2.233 370 I HA -0.225 3.956 4.170 0.019 0.000 0.243 370 I C 2.451 178.632 176.117 0.107 0.000 1.093 370 I CA 0.892 62.280 61.300 0.148 0.000 1.380 370 I CB -0.419 37.724 38.000 0.238 0.000 1.067 370 I HN 0.116 nan 8.210 nan 0.000 0.413 371 A N 0.128 123.056 122.820 0.179 0.000 1.896 371 A HA -0.359 3.972 4.320 0.019 0.000 0.220 371 A C 2.498 180.036 177.584 -0.076 0.000 1.206 371 A CA 2.759 54.754 52.037 -0.071 0.000 0.647 371 A CB -1.215 17.772 19.000 -0.020 0.000 0.828 371 A HN 0.455 nan 8.150 nan 0.000 0.455 372 S N -0.774 114.931 115.700 0.008 0.000 2.370 372 S HA -0.039 4.442 4.470 0.019 0.000 0.226 372 S C 2.082 176.630 174.600 -0.088 0.000 1.033 372 S CA 1.862 60.071 58.200 0.014 0.000 1.011 372 S CB -0.907 62.349 63.200 0.095 0.000 0.852 372 S HN 0.812 nan 8.310 nan 0.000 0.457 373 G N 1.650 110.398 108.800 -0.086 0.000 2.476 373 G HA2 -0.199 3.772 3.960 0.019 0.000 0.218 373 G HA3 -0.199 3.772 3.960 0.019 0.000 0.218 373 G C 1.473 176.224 174.900 -0.247 0.000 1.164 373 G CA 1.234 46.223 45.100 -0.185 0.000 0.768 373 G HN 0.463 nan 8.290 nan 0.000 0.560 374 M N 1.085 120.473 119.600 -0.354 0.000 2.296 374 M HA 0.141 4.632 4.480 0.019 0.000 0.265 374 M C 2.930 178.905 176.300 -0.542 0.000 1.064 374 M CA 0.815 55.690 55.300 -0.707 0.000 1.109 374 M CB -1.126 30.555 32.600 -1.532 0.000 1.396 374 M HN 0.330 nan 8.290 nan 0.000 0.430 375 A N -0.692 121.971 122.820 -0.261 0.000 1.902 375 A HA -0.226 4.105 4.320 0.019 0.000 0.217 375 A C 2.150 179.703 177.584 -0.052 0.000 1.181 375 A CA 1.457 53.462 52.037 -0.053 0.000 0.623 375 A CB -1.142 17.870 19.000 0.020 0.000 0.818 375 A HN 0.508 nan 8.150 nan 0.000 0.443 376 Y N 0.778 120.910 120.300 -0.281 0.000 2.128 376 Y HA -0.206 4.354 4.550 0.017 0.000 0.284 376 Y C 2.267 178.075 175.900 -0.153 0.000 1.154 376 Y CA 2.064 60.002 58.100 -0.271 0.000 1.149 376 Y CB -0.403 37.682 38.460 -0.625 0.000 0.976 376 Y HN 0.061 nan 8.280 nan 0.000 0.505 377 V N 0.769 120.582 119.914 -0.168 0.000 2.332 377 V HA -0.323 3.808 4.120 0.019 0.000 0.248 377 V C 2.354 178.405 176.094 -0.072 0.000 1.055 377 V CA 2.276 64.497 62.300 -0.132 0.000 1.038 377 V CB -0.794 31.025 31.823 -0.006 0.000 0.651 377 V HN 0.494 nan 8.190 nan 0.000 0.450 378 E N 0.171 120.348 120.200 -0.038 0.000 2.023 378 E HA -0.256 4.106 4.350 0.019 0.000 0.196 378 E C 2.519 179.113 176.600 -0.010 0.000 1.003 378 E CA 1.578 58.010 56.400 0.054 0.000 0.809 378 E CB -0.118 29.671 29.700 0.148 0.000 0.755 378 E HN 0.468 nan 8.360 nan 0.000 0.449 379 R N -0.404 120.062 120.500 -0.058 0.000 2.096 379 R HA -0.147 4.204 4.340 0.019 0.000 0.240 379 R C 2.199 178.422 176.300 -0.127 0.000 1.139 379 R CA 1.625 57.680 56.100 -0.076 0.000 0.952 379 R CB -0.255 30.004 30.300 -0.069 0.000 0.854 379 R HN 0.323 nan 8.270 nan 0.000 0.436 380 M N 0.664 120.106 119.600 -0.262 0.000 2.700 380 M HA -0.042 4.450 4.480 0.019 0.000 0.249 380 M C -0.141 176.119 176.300 -0.067 0.000 1.082 380 M CA 0.816 55.970 55.300 -0.243 0.000 1.077 380 M CB -1.304 31.016 32.600 -0.467 0.000 1.477 380 M HN 0.238 nan 8.290 nan 0.000 0.529 381 N N -1.214 117.474 118.700 -0.020 0.000 2.725 381 N HA -0.260 4.492 4.740 0.019 0.000 0.249 381 N C -0.473 175.086 175.510 0.081 0.000 1.103 381 N CA 0.419 53.487 53.050 0.031 0.000 0.707 381 N CB -1.453 37.045 38.487 0.019 0.000 1.043 381 N HN 0.438 nan 8.380 nan 0.000 0.553 382 Y N -0.211 120.053 120.300 -0.060 0.000 2.568 382 Y HA 0.709 5.269 4.550 0.017 0.000 0.327 382 Y C -0.161 175.739 175.900 0.001 0.000 1.163 382 Y CA -0.746 57.328 58.100 -0.043 0.000 1.219 382 Y CB 1.362 39.774 38.460 -0.080 0.000 1.308 382 Y HN -0.171 nan 8.280 nan 0.000 0.503 383 V N 3.822 123.497 119.914 -0.399 0.000 2.760 383 V HA 0.165 4.297 4.120 0.019 0.000 0.309 383 V C 0.097 176.113 176.094 -0.130 0.000 1.077 383 V CA -0.615 61.591 62.300 -0.156 0.000 0.910 383 V CB 1.468 33.199 31.823 -0.153 0.000 1.008 383 V HN 0.961 nan 8.190 nan 0.000 0.424 384 H N 3.725 122.816 119.070 0.035 0.000 2.300 384 H HA 0.224 4.791 4.556 0.018 0.000 0.312 384 H C 1.565 176.910 175.328 0.028 0.000 1.057 384 H CA 1.880 57.971 56.048 0.072 0.000 1.380 384 H CB 0.530 30.345 29.762 0.089 0.000 1.424 384 H HN 0.720 nan 8.280 nan 0.000 0.534 385 R N -1.238 119.485 120.500 0.371 0.000 2.983 385 R HA -0.138 4.213 4.340 0.019 0.000 0.416 385 R C -0.514 175.960 176.300 0.290 0.000 0.410 385 R CA 1.223 57.494 56.100 0.285 0.000 1.434 385 R CB -1.259 29.000 30.300 -0.068 0.000 1.951 385 R HN 0.333 nan 8.270 nan 0.000 0.289 386 D N 0.144 120.809 120.400 0.441 0.000 2.914 386 D HA 0.139 4.790 4.640 0.019 0.000 0.349 386 D C -1.120 175.141 176.300 -0.066 0.000 1.540 386 D CA -0.377 53.729 54.000 0.177 0.000 0.778 386 D CB 0.416 41.263 40.800 0.077 0.000 1.213 386 D HN -0.009 nan 8.370 nan 0.000 0.451 387 L N 2.460 123.524 121.223 -0.265 0.000 2.700 387 L HA 0.183 4.534 4.340 0.019 0.000 0.272 387 L C -0.006 176.813 176.870 -0.085 0.000 1.176 387 L CA 1.147 55.803 54.840 -0.307 0.000 0.961 387 L CB -0.594 41.443 42.059 -0.036 0.000 1.249 387 L HN 0.247 nan 8.230 nan 0.000 0.487 388 R N 3.164 123.553 120.500 -0.185 0.000 2.741 388 R HA 0.660 5.011 4.340 0.019 0.000 0.276 388 R C 0.382 176.593 176.300 -0.148 0.000 1.028 388 R CA -0.224 55.789 56.100 -0.144 0.000 0.865 388 R CB -0.095 29.827 30.300 -0.630 0.000 1.268 388 R HN 0.199 nan 8.270 nan 0.000 0.475 389 A N 0.890 123.694 122.820 -0.028 0.000 1.915 389 A HA -0.190 4.141 4.320 0.019 0.000 0.220 389 A C 2.145 179.696 177.584 -0.055 0.000 1.198 389 A CA 2.841 54.874 52.037 -0.006 0.000 0.647 389 A CB -1.434 17.614 19.000 0.079 0.000 0.825 389 A HN 0.975 nan 8.150 nan 0.000 0.456 390 A N -0.811 121.937 122.820 -0.120 0.000 2.131 390 A HA -0.165 4.166 4.320 0.019 0.000 0.220 390 A C 1.671 179.194 177.584 -0.102 0.000 1.158 390 A CA 1.688 53.684 52.037 -0.069 0.000 0.665 390 A CB -0.448 18.473 19.000 -0.132 0.000 0.795 390 A HN 0.565 nan 8.150 nan 0.000 0.460 391 N N -0.324 118.217 118.700 -0.265 0.000 2.230 391 N HA 0.171 4.923 4.740 0.019 0.000 0.202 391 N C -0.398 174.877 175.510 -0.392 0.000 1.119 391 N CA 0.113 52.847 53.050 -0.525 0.000 0.851 391 N CB 0.469 38.715 38.487 -0.402 0.000 0.990 391 N HN 0.309 nan 8.380 nan 0.000 0.497 392 I N 1.877 122.340 120.570 -0.178 0.000 2.331 392 I HA 0.279 4.461 4.170 0.019 0.000 0.292 392 I C 0.497 176.604 176.117 -0.016 0.000 0.998 392 I CA -0.532 60.713 61.300 -0.093 0.000 1.267 392 I CB 1.070 39.044 38.000 -0.044 0.000 1.386 392 I HN -0.243 nan 8.210 nan 0.000 0.476 393 L N 6.153 127.375 121.223 -0.002 0.000 2.395 393 L HA 0.461 4.812 4.340 0.019 0.000 0.269 393 L C -0.177 176.639 176.870 -0.090 0.000 1.133 393 L CA -0.616 54.222 54.840 -0.003 0.000 0.812 393 L CB 1.519 43.587 42.059 0.015 0.000 1.125 393 L HN 0.280 nan 8.230 nan 0.000 0.452 394 V N 1.648 121.456 119.914 -0.176 0.000 2.555 394 V HA 0.740 4.871 4.120 0.019 0.000 0.302 394 V C 0.450 176.376 176.094 -0.281 0.000 1.038 394 V CA -0.413 61.717 62.300 -0.284 0.000 0.887 394 V CB 1.453 32.930 31.823 -0.576 0.000 0.991 394 V HN 0.921 nan 8.190 nan 0.000 0.434 395 G N 2.015 110.684 108.800 -0.218 0.000 3.175 395 G HA2 0.587 4.558 3.960 0.019 0.000 0.255 395 G HA3 0.587 4.558 3.960 0.019 0.000 0.255 395 G C -0.825 173.996 174.900 -0.131 0.000 1.352 395 G CA -0.584 44.413 45.100 -0.171 0.000 1.037 395 G HN 0.567 nan 8.290 nan 0.000 0.556 396 E N 0.445 120.602 120.200 -0.072 0.000 2.415 396 E HA 0.096 4.457 4.350 0.019 0.000 0.263 396 E C 0.745 177.329 176.600 -0.026 0.000 0.995 396 E CA 0.741 57.121 56.400 -0.034 0.000 0.915 396 E CB 0.023 29.723 29.700 -0.000 0.000 0.951 396 E HN 0.607 nan 8.360 nan 0.000 0.449 397 N N 4.004 122.698 118.700 -0.010 0.000 2.861 397 N HA -0.217 4.534 4.740 0.019 0.000 0.247 397 N C -0.637 174.876 175.510 0.005 0.000 1.117 397 N CA 0.479 53.533 53.050 0.008 0.000 0.703 397 N CB -0.913 37.579 38.487 0.008 0.000 1.052 397 N HN 0.669 nan 8.380 nan 0.000 0.555 398 L N -1.741 119.476 121.223 -0.011 0.000 3.717 398 L HA -0.236 4.115 4.340 0.019 0.000 0.414 398 L C -0.202 176.652 176.870 -0.025 0.000 1.228 398 L CA 0.373 55.208 54.840 -0.009 0.000 0.918 398 L CB -1.544 40.552 42.059 0.062 0.000 1.865 398 L HN 0.113 nan 8.230 nan 0.000 0.922 399 V N 0.221 120.104 119.914 -0.052 0.000 2.488 399 V HA 0.178 4.310 4.120 0.019 0.000 0.277 399 V C 0.754 176.813 176.094 -0.059 0.000 1.046 399 V CA -0.094 62.182 62.300 -0.039 0.000 0.986 399 V CB 1.376 33.176 31.823 -0.038 0.000 0.989 399 V HN 0.409 nan 8.190 nan 0.000 0.475 400 C N 5.712 124.994 119.300 -0.030 0.000 2.397 400 C HA 0.699 5.171 4.460 0.019 0.000 0.343 400 C C 0.062 175.041 174.990 -0.018 0.000 1.188 400 C CA -1.172 57.826 59.018 -0.033 0.000 1.992 400 C CB 1.127 28.864 27.740 -0.006 0.000 2.358 400 C HN 0.843 nan 8.230 nan 0.000 0.518 401 K N 1.193 121.577 120.400 -0.026 0.000 2.501 401 K HA 0.507 4.838 4.320 0.019 0.000 0.252 401 K C -1.379 175.204 176.600 -0.027 0.000 0.934 401 K CA -0.553 55.724 56.287 -0.017 0.000 0.797 401 K CB 2.024 34.508 32.500 -0.026 0.000 1.270 401 K HN 0.426 nan 8.250 nan 0.000 0.431 402 V N 2.308 122.211 119.914 -0.018 0.000 2.585 402 V HA 0.353 4.485 4.120 0.019 0.000 0.296 402 V C 0.235 176.312 176.094 -0.027 0.000 1.035 402 V CA 0.133 62.418 62.300 -0.025 0.000 1.084 402 V CB 0.664 32.490 31.823 0.004 0.000 0.953 402 V HN 0.928 nan 8.190 nan 0.000 0.483 403 A N 3.879 126.651 122.820 -0.080 0.000 2.530 403 A HA 0.804 5.135 4.320 0.019 0.000 0.288 403 A C -1.191 176.279 177.584 -0.191 0.000 1.172 403 A CA -0.570 51.380 52.037 -0.146 0.000 0.733 403 A CB 1.988 20.854 19.000 -0.224 0.000 1.320 403 A HN 0.663 nan 8.150 nan 0.000 0.419 404 D N -0.143 120.122 120.400 -0.226 0.000 2.575 404 D HA 0.488 5.139 4.640 0.019 0.000 0.250 404 D C -0.963 175.280 176.300 -0.095 0.000 1.279 404 D CA -0.301 53.562 54.000 -0.228 0.000 0.925 404 D CB 0.721 41.405 40.800 -0.193 0.000 1.261 404 D HN 0.173 nan 8.370 nan 0.000 0.567 405 F N 1.527 121.469 119.950 -0.013 0.000 2.731 405 F HA 0.274 4.813 4.527 0.020 0.000 0.304 405 F C 2.022 177.819 175.800 -0.005 0.000 1.133 405 F CA -0.266 57.725 58.000 -0.016 0.000 1.380 405 F CB -0.471 38.515 39.000 -0.023 0.000 1.079 405 F HN 0.632 nan 8.300 nan 0.000 0.550 406 G N 1.327 110.198 108.800 0.119 0.000 2.390 406 G HA2 -0.316 3.656 3.960 0.019 0.000 0.299 406 G HA3 -0.316 3.656 3.960 0.019 0.000 0.299 406 G C 0.289 175.234 174.900 0.075 0.000 1.002 406 G CA -0.011 45.142 45.100 0.089 0.000 0.979 406 G HN 0.270 nan 8.290 nan 0.000 0.513 425 P HA 0.199 nan 4.420 nan 0.000 0.212 425 P C 0.783 178.206 177.300 0.205 0.000 1.816 425 P CA 0.013 63.153 63.100 0.066 0.000 0.944 425 P CB -0.165 31.489 31.700 -0.077 0.000 1.896 426 I N -0.319 120.420 120.570 0.283 0.000 2.454 426 I HA -0.187 3.994 4.170 0.019 0.000 0.254 426 I C 1.657 177.882 176.117 0.181 0.000 1.156 426 I CA 1.444 62.901 61.300 0.260 0.000 1.433 426 I CB -0.283 37.856 38.000 0.231 0.000 1.082 426 I HN -0.152 nan 8.210 nan 0.000 0.432 427 K N -0.022 120.506 120.400 0.213 0.000 2.211 427 K HA -0.158 4.174 4.320 0.019 0.000 0.204 427 K C 1.569 178.241 176.600 0.121 0.000 1.047 427 K CA 1.539 57.885 56.287 0.097 0.000 0.935 427 K CB -0.289 32.178 32.500 -0.054 0.000 0.728 427 K HN 0.573 nan 8.250 nan 0.000 0.452 428 W N 1.300 122.725 121.300 0.208 0.000 3.177 428 W HA 0.096 4.767 4.660 0.018 0.000 0.309 428 W C 0.065 176.747 176.519 0.272 0.000 1.224 428 W CA 0.041 57.536 57.345 0.250 0.000 1.718 428 W CB 0.526 30.076 29.460 0.150 0.000 1.078 428 W HN -0.190 nan 8.180 nan 0.000 0.618 429 T N 1.307 116.043 114.554 0.304 0.000 2.795 429 T HA 0.532 4.893 4.350 0.019 0.000 0.282 429 T C 0.252 174.730 174.700 -0.370 0.000 0.980 429 T CA -0.354 61.779 62.100 0.057 0.000 1.012 429 T CB 2.140 71.055 68.868 0.077 0.000 0.936 429 T HN -0.053 nan 8.240 nan 0.000 0.457 430 A N 5.577 127.993 122.820 -0.674 0.000 2.462 430 A HA 0.441 4.772 4.320 0.019 0.000 0.243 430 A C -0.860 176.216 177.584 -0.846 0.000 1.076 430 A CA -1.290 49.935 52.037 -1.355 0.000 0.773 430 A CB -0.044 18.456 19.000 -0.833 0.000 1.010 430 A HN 0.536 nan 8.150 nan 0.000 0.493 431 P HA -0.306 nan 4.420 nan 0.000 0.216 431 P C 1.275 178.304 177.300 -0.451 0.000 1.167 431 P CA 2.012 64.793 63.100 -0.532 0.000 0.914 431 P CB -0.089 31.352 31.700 -0.432 0.000 0.793 432 E N 0.543 120.533 120.200 -0.350 0.000 2.219 432 E HA -0.205 4.157 4.350 0.019 0.000 0.198 432 E C 1.805 178.236 176.600 -0.282 0.000 0.998 432 E CA 2.014 58.301 56.400 -0.188 0.000 0.818 432 E CB -1.045 28.620 29.700 -0.057 0.000 0.741 432 E HN 0.261 nan 8.360 nan 0.000 0.477 433 A N 1.547 124.089 122.820 -0.463 0.000 1.887 433 A HA 0.380 4.711 4.320 0.019 0.000 0.212 433 A C 2.483 179.778 177.584 -0.482 0.000 1.198 433 A CA 1.340 52.927 52.037 -0.750 0.000 0.628 433 A CB -0.521 17.648 19.000 -1.384 0.000 0.847 433 A HN 0.377 nan 8.150 nan 0.000 0.449 434 A N -0.389 122.250 122.820 -0.301 0.000 1.969 434 A HA 0.064 4.396 4.320 0.019 0.000 0.218 434 A C 2.124 179.545 177.584 -0.271 0.000 1.169 434 A CA 1.345 53.332 52.037 -0.083 0.000 0.635 434 A CB -0.420 18.564 19.000 -0.026 0.000 0.810 434 A HN 0.453 nan 8.150 nan 0.000 0.445 435 L N -2.676 118.288 121.223 -0.432 0.000 2.116 435 L HA -0.014 4.337 4.340 0.019 0.000 0.200 435 L C 2.096 178.664 176.870 -0.503 0.000 1.084 435 L CA 1.050 55.505 54.840 -0.642 0.000 0.766 435 L CB -0.345 41.000 42.059 -1.190 0.000 0.930 435 L HN 0.468 nan 8.230 nan 0.000 0.453 436 Y N -0.620 119.623 120.300 -0.094 0.000 2.458 436 Y HA 0.340 4.901 4.550 0.018 0.000 0.254 436 Y C 1.622 177.516 175.900 -0.010 0.000 1.120 436 Y CA -0.026 58.041 58.100 -0.055 0.000 1.282 436 Y CB -0.096 38.328 38.460 -0.060 0.000 1.109 436 Y HN 0.279 nan 8.280 nan 0.000 0.526 437 G N 0.275 109.137 108.800 0.103 0.000 2.136 437 G HA2 -0.315 3.656 3.960 0.019 0.000 0.242 437 G HA3 -0.315 3.656 3.960 0.019 0.000 0.242 437 G C 0.587 175.637 174.900 0.249 0.000 0.989 437 G CA 0.264 45.515 45.100 0.252 0.000 0.682 437 G HN 0.149 nan 8.290 nan 0.000 0.522 438 R N -0.173 120.368 120.500 0.069 0.000 4.496 438 R HA 0.496 4.848 4.340 0.019 0.000 0.211 438 R C 0.389 176.677 176.300 -0.019 0.000 1.738 438 R CA -0.593 55.543 56.100 0.060 0.000 1.528 438 R CB -1.472 28.857 30.300 0.049 0.000 1.414 438 R HN 0.349 nan 8.270 nan 0.000 0.812 439 F N 1.113 121.090 119.950 0.044 0.000 2.541 439 F HA 0.269 4.806 4.527 0.018 0.000 0.378 439 F C 1.576 177.392 175.800 0.027 0.000 1.068 439 F CA 0.669 58.692 58.000 0.040 0.000 1.199 439 F CB 0.868 39.889 39.000 0.035 0.000 1.091 439 F HN 0.354 nan 8.300 nan 0.000 0.555 440 T N 0.114 114.778 114.554 0.184 0.000 2.812 440 T HA 0.341 4.703 4.350 0.019 0.000 0.294 440 T C 0.505 175.299 174.700 0.157 0.000 1.159 440 T CA -0.791 61.386 62.100 0.129 0.000 1.008 440 T CB 1.104 70.021 68.868 0.081 0.000 1.289 440 T HN 0.364 nan 8.240 nan 0.000 0.514 441 I N 0.707 121.364 120.570 0.144 0.000 2.423 441 I HA -0.037 4.144 4.170 0.019 0.000 0.254 441 I C 1.820 178.056 176.117 0.198 0.000 1.151 441 I CA 1.502 62.931 61.300 0.216 0.000 1.421 441 I CB -0.291 37.830 38.000 0.202 0.000 1.079 441 I HN 0.479 nan 8.210 nan 0.000 0.431 442 K N 0.235 120.702 120.400 0.112 0.000 2.296 442 K HA 0.067 4.399 4.320 0.019 0.000 0.200 442 K C 2.190 178.868 176.600 0.130 0.000 1.048 442 K CA 1.247 57.577 56.287 0.071 0.000 0.966 442 K CB -0.515 32.012 32.500 0.044 0.000 0.754 442 K HN 0.517 nan 8.250 nan 0.000 0.466 443 S N 1.127 116.910 115.700 0.139 0.000 2.371 443 S HA -0.074 4.407 4.470 0.019 0.000 0.221 443 S C 1.438 176.209 174.600 0.285 0.000 1.036 443 S CA 0.566 58.853 58.200 0.145 0.000 0.965 443 S CB -0.302 62.889 63.200 -0.015 0.000 0.845 443 S HN 0.095 nan 8.310 nan 0.000 0.475 444 D N 1.898 122.489 120.400 0.318 0.000 2.191 444 D HA -0.137 4.514 4.640 0.019 0.000 0.190 444 D C 2.022 178.620 176.300 0.497 0.000 1.007 444 D CA 1.333 55.587 54.000 0.424 0.000 0.865 444 D CB -0.717 40.364 40.800 0.468 0.000 0.929 444 D HN 0.285 nan 8.370 nan 0.000 0.447 445 V N 0.664 120.730 119.914 0.254 0.000 2.261 445 V HA -0.221 3.911 4.120 0.019 0.000 0.246 445 V C 2.201 178.448 176.094 0.255 0.000 1.047 445 V CA 1.667 63.953 62.300 -0.023 0.000 1.015 445 V CB -0.551 31.081 31.823 -0.318 0.000 0.642 445 V HN 0.405 nan 8.190 nan 0.000 0.446 446 W N 1.000 122.393 121.300 0.155 0.000 2.304 446 W HA -0.285 4.385 4.660 0.018 0.000 0.315 446 W C 2.568 179.329 176.519 0.403 0.000 1.233 446 W CA 2.481 60.015 57.345 0.316 0.000 1.261 446 W CB -0.649 28.971 29.460 0.267 0.000 1.150 446 W HN 0.318 nan 8.180 nan 0.000 0.494 447 S N 0.396 116.510 115.700 0.690 0.000 2.400 447 S HA -0.216 4.265 4.470 0.019 0.000 0.232 447 S C 1.520 176.418 174.600 0.496 0.000 1.025 447 S CA 1.514 60.086 58.200 0.620 0.000 0.993 447 S CB -0.884 62.612 63.200 0.494 0.000 0.808 447 S HN 0.296 nan 8.310 nan 0.000 0.478 448 F N 2.401 122.529 119.950 0.297 0.000 2.102 448 F HA -0.039 4.502 4.527 0.023 0.000 0.298 448 F C 2.374 178.223 175.800 0.082 0.000 1.105 448 F CA 1.302 59.423 58.000 0.202 0.000 1.239 448 F CB -1.060 38.064 39.000 0.207 0.000 0.991 448 F HN 0.240 nan 8.300 nan 0.000 0.474 449 G N 0.926 109.760 108.800 0.056 0.000 2.469 449 G HA2 -0.261 3.711 3.960 0.019 0.000 0.220 449 G HA3 -0.261 3.711 3.960 0.019 0.000 0.220 449 G C 1.663 176.614 174.900 0.084 0.000 1.136 449 G CA 1.225 46.125 45.100 -0.334 0.000 0.759 449 G HN 0.361 nan 8.290 nan 0.000 0.562 450 I N 0.521 121.329 120.570 0.396 0.000 2.163 450 I HA -0.069 4.113 4.170 0.019 0.000 0.240 450 I C 2.759 178.948 176.117 0.121 0.000 1.081 450 I CA 0.640 62.088 61.300 0.247 0.000 1.353 450 I CB -1.338 36.727 38.000 0.109 0.000 1.054 450 I HN 0.153 nan 8.210 nan 0.000 0.407 451 L N 0.593 121.906 121.223 0.149 0.000 2.064 451 L HA -0.277 4.074 4.340 0.019 0.000 0.216 451 L C 2.632 179.421 176.870 -0.137 0.000 1.077 451 L CA 1.580 56.428 54.840 0.013 0.000 0.766 451 L CB -0.224 41.753 42.059 -0.136 0.000 0.890 451 L HN 0.233 nan 8.230 nan 0.000 0.435 452 L N -0.963 120.106 121.223 -0.256 0.000 2.191 452 L HA -0.190 4.161 4.340 0.019 0.000 0.212 452 L C 2.613 179.421 176.870 -0.105 0.000 1.103 452 L CA 1.643 56.340 54.840 -0.240 0.000 0.769 452 L CB -0.854 41.023 42.059 -0.303 0.000 0.908 452 L HN 0.502 nan 8.230 nan 0.000 0.438 453 T N -3.959 110.574 114.554 -0.035 0.000 2.942 453 T HA -0.102 4.260 4.350 0.019 0.000 0.265 453 T C 1.588 176.280 174.700 -0.012 0.000 1.062 453 T CA 0.645 62.738 62.100 -0.011 0.000 1.139 453 T CB -0.066 68.800 68.868 -0.002 0.000 0.883 453 T HN 0.321 nan 8.240 nan 0.000 0.468 454 E N 0.877 121.087 120.200 0.015 0.000 2.072 454 E HA 0.018 4.380 4.350 0.019 0.000 0.191 454 E C 2.142 178.763 176.600 0.034 0.000 0.985 454 E CA 1.011 57.448 56.400 0.061 0.000 0.801 454 E CB -0.263 29.529 29.700 0.155 0.000 0.750 454 E HN 0.466 nan 8.360 nan 0.000 0.452 455 L N 0.482 121.707 121.223 0.004 0.000 2.141 455 L HA -0.111 4.240 4.340 0.019 0.000 0.209 455 L C 2.410 179.276 176.870 -0.006 0.000 1.094 455 L CA 1.396 56.235 54.840 -0.002 0.000 0.763 455 L CB -0.210 41.827 42.059 -0.037 0.000 0.908 455 L HN 0.256 nan 8.230 nan 0.000 0.437 456 T N -5.945 108.599 114.554 -0.016 0.000 3.086 456 T HA 0.021 4.383 4.350 0.019 0.000 0.250 456 T C 1.147 175.844 174.700 -0.005 0.000 1.074 456 T CA 0.617 62.710 62.100 -0.011 0.000 0.988 456 T CB -0.149 68.707 68.868 -0.019 0.000 0.988 456 T HN 0.329 nan 8.240 nan 0.000 0.530 457 T N -0.996 113.556 114.554 -0.004 0.000 3.231 457 T HA 0.299 4.660 4.350 0.019 0.000 0.292 457 T C -0.055 174.643 174.700 -0.002 0.000 1.001 457 T CA -0.747 61.350 62.100 -0.006 0.000 0.920 457 T CB -0.112 68.750 68.868 -0.011 0.000 1.140 457 T HN 0.078 nan 8.240 nan 0.000 0.525 458 K N 1.377 121.777 120.400 -0.001 0.000 3.244 458 K HA -0.153 4.178 4.320 0.019 0.000 0.270 458 K C 1.134 177.745 176.600 0.018 0.000 1.016 458 K CA 0.720 57.005 56.287 -0.004 0.000 0.754 458 K CB -2.605 29.877 32.500 -0.029 0.000 1.326 458 K HN 1.337 nan 8.250 nan 0.000 0.465 459 G N 0.135 108.961 108.800 0.044 0.000 2.203 459 G HA2 -0.377 3.594 3.960 0.019 0.000 0.263 459 G HA3 -0.377 3.594 3.960 0.019 0.000 0.263 459 G C 0.195 175.145 174.900 0.083 0.000 1.012 459 G CA 0.504 45.653 45.100 0.081 0.000 0.749 459 G HN 0.353 nan 8.290 nan 0.000 0.512 460 R N -0.481 120.049 120.500 0.050 0.000 2.679 460 R HA 0.282 4.633 4.340 0.019 0.000 0.268 460 R C 1.039 177.371 176.300 0.053 0.000 1.044 460 R CA -0.465 55.660 56.100 0.042 0.000 1.105 460 R CB 0.447 30.753 30.300 0.009 0.000 0.989 460 R HN 0.161 nan 8.270 nan 0.000 0.447 461 V N 6.445 126.396 119.914 0.061 0.000 2.557 461 V HA -0.012 4.119 4.120 0.019 0.000 0.301 461 V C -1.478 174.552 176.094 -0.107 0.000 1.026 461 V CA -0.643 61.678 62.300 0.034 0.000 1.137 461 V CB 0.318 32.189 31.823 0.082 0.000 0.917 461 V HN 0.669 nan 8.190 nan 0.000 0.484 462 P HA 0.067 nan 4.420 nan 0.000 0.269 462 P C -0.611 176.560 177.300 -0.214 0.000 1.215 462 P CA -0.006 62.846 63.100 -0.414 0.000 0.780 462 P CB 0.053 31.325 31.700 -0.714 0.000 0.898 463 Y N -1.787 118.429 120.300 -0.140 0.000 3.057 463 Y HA -0.159 4.402 4.550 0.019 0.000 0.192 463 Y C -1.522 174.338 175.900 -0.067 0.000 1.448 463 Y CA -0.489 57.563 58.100 -0.079 0.000 1.065 463 Y CB -2.626 35.776 38.460 -0.097 0.000 1.369 463 Y HN 0.394 nan 8.280 nan 0.000 0.460 464 P HA 0.155 nan 4.420 nan 0.000 0.265 464 P C 1.251 178.566 177.300 0.025 0.000 1.193 464 P CA 1.735 64.848 63.100 0.022 0.000 0.765 464 P CB 1.348 33.050 31.700 0.004 0.000 0.823 465 G N 2.082 110.892 108.800 0.017 0.000 2.284 465 G HA2 -0.257 3.715 3.960 0.019 0.000 0.247 465 G HA3 -0.257 3.715 3.960 0.019 0.000 0.247 465 G C 0.209 175.101 174.900 -0.013 0.000 1.012 465 G CA 0.138 45.239 45.100 0.001 0.000 0.618 465 G HN 0.504 nan 8.290 nan 0.000 0.521 466 M N 1.160 120.755 119.600 -0.009 0.000 2.288 466 M HA 0.603 5.094 4.480 0.019 0.000 0.334 466 M C 0.736 177.017 176.300 -0.031 0.000 1.150 466 M CA -0.636 54.638 55.300 -0.044 0.000 1.118 466 M CB 1.819 34.368 32.600 -0.085 0.000 1.501 466 M HN 0.527 nan 8.290 nan 0.000 0.462 467 V N -0.204 119.681 119.914 -0.047 0.000 2.881 467 V HA 0.472 4.603 4.120 0.019 0.000 0.316 467 V C 0.608 176.674 176.094 -0.048 0.000 1.070 467 V CA -0.844 61.440 62.300 -0.027 0.000 0.976 467 V CB 1.525 33.337 31.823 -0.019 0.000 1.038 467 V HN 0.859 nan 8.190 nan 0.000 0.446 468 N N 1.735 120.423 118.700 -0.021 0.000 2.021 468 N HA -0.234 4.518 4.740 0.019 0.000 0.198 468 N C 1.671 177.140 175.510 -0.068 0.000 1.041 468 N CA 2.403 55.434 53.050 -0.032 0.000 0.862 468 N CB -0.921 37.580 38.487 0.023 0.000 1.048 468 N HN 0.874 nan 8.380 nan 0.000 0.427 469 R N 1.513 121.980 120.500 -0.055 0.000 2.154 469 R HA -0.174 4.177 4.340 0.019 0.000 0.248 469 R C 1.627 177.871 176.300 -0.093 0.000 1.155 469 R CA 1.773 57.832 56.100 -0.068 0.000 0.979 469 R CB -0.195 30.074 30.300 -0.052 0.000 0.869 469 R HN 0.612 nan 8.270 nan 0.000 0.452 470 E N -1.222 118.915 120.200 -0.105 0.000 2.299 470 E HA -0.033 4.329 4.350 0.019 0.000 0.193 470 E C 1.733 178.217 176.600 -0.194 0.000 0.998 470 E CA 0.737 57.057 56.400 -0.134 0.000 0.851 470 E CB -0.022 29.602 29.700 -0.126 0.000 0.795 470 E HN 0.111 nan 8.360 nan 0.000 0.492 471 V N 1.888 121.658 119.914 -0.241 0.000 2.237 471 V HA -0.267 3.864 4.120 0.019 0.000 0.245 471 V C 2.413 178.345 176.094 -0.270 0.000 1.046 471 V CA 1.635 63.706 62.300 -0.383 0.000 1.007 471 V CB -0.566 30.950 31.823 -0.511 0.000 0.638 471 V HN 0.235 nan 8.190 nan 0.000 0.445 472 L N 0.021 121.126 121.223 -0.197 0.000 2.010 472 L HA -0.303 4.048 4.340 0.019 0.000 0.219 472 L C 2.373 179.169 176.870 -0.123 0.000 1.077 472 L CA 2.118 56.865 54.840 -0.155 0.000 0.773 472 L CB -0.803 41.174 42.059 -0.136 0.000 0.892 472 L HN 0.382 nan 8.230 nan 0.000 0.436 473 D N -1.048 119.285 120.400 -0.112 0.000 2.078 473 D HA -0.175 4.476 4.640 0.019 0.000 0.193 473 D C 2.374 178.634 176.300 -0.067 0.000 0.990 473 D CA 0.967 54.918 54.000 -0.082 0.000 0.827 473 D CB -0.248 40.505 40.800 -0.079 0.000 0.975 473 D HN 0.260 nan 8.370 nan 0.000 0.451 474 Q N 0.305 120.047 119.800 -0.096 0.000 2.061 474 Q HA -0.108 4.243 4.340 0.019 0.000 0.204 474 Q C 2.515 178.552 176.000 0.062 0.000 0.984 474 Q CA 1.240 57.009 55.803 -0.057 0.000 0.846 474 Q CB -0.602 28.013 28.738 -0.204 0.000 0.902 474 Q HN 0.411 nan 8.270 nan 0.000 0.421 475 V N -1.171 118.756 119.914 0.020 0.000 2.667 475 V HA -0.135 3.997 4.120 0.019 0.000 0.252 475 V C 1.986 178.127 176.094 0.079 0.000 1.065 475 V CA 1.735 64.097 62.300 0.103 0.000 1.083 475 V CB -0.343 31.563 31.823 0.138 0.000 0.692 475 V HN 0.031 nan 8.190 nan 0.000 0.468 476 E N 1.550 121.756 120.200 0.009 0.000 2.085 476 E HA -0.144 4.218 4.350 0.019 0.000 0.194 476 E C 2.263 178.884 176.600 0.036 0.000 0.994 476 E CA 1.537 57.939 56.400 0.002 0.000 0.801 476 E CB -0.417 29.264 29.700 -0.031 0.000 0.743 476 E HN 0.645 nan 8.360 nan 0.000 0.453 477 R N -1.098 119.429 120.500 0.044 0.000 2.328 477 R HA 0.118 4.470 4.340 0.019 0.000 0.206 477 R C 0.999 177.353 176.300 0.089 0.000 0.990 477 R CA 0.570 56.705 56.100 0.058 0.000 1.085 477 R CB 0.044 30.373 30.300 0.048 0.000 0.998 477 R HN 0.330 nan 8.270 nan 0.000 0.484 478 G N 0.563 109.428 108.800 0.107 0.000 2.217 478 G HA2 -0.363 3.608 3.960 0.019 0.000 0.246 478 G HA3 -0.363 3.608 3.960 0.019 0.000 0.246 478 G C 0.072 175.034 174.900 0.103 0.000 0.990 478 G CA 0.048 45.211 45.100 0.104 0.000 0.627 478 G HN 0.488 nan 8.290 nan 0.000 0.522 479 Y N 2.865 123.192 120.300 0.046 0.000 2.811 479 Y HA 0.425 4.987 4.550 0.020 0.000 0.334 479 Y C 0.654 176.591 175.900 0.062 0.000 1.247 479 Y CA 0.398 58.527 58.100 0.048 0.000 1.526 479 Y CB 0.435 38.912 38.460 0.028 0.000 1.284 479 Y HN 0.282 nan 8.280 nan 0.000 0.586 480 R N 5.902 125.885 120.500 -0.862 0.000 2.698 480 R HA 0.309 4.661 4.340 0.019 0.000 0.275 480 R C -0.939 174.918 176.300 -0.739 0.000 1.001 480 R CA -1.190 54.571 56.100 -0.565 0.000 0.896 480 R CB 1.666 31.867 30.300 -0.165 0.000 1.218 480 R HN 0.865 nan 8.270 nan 0.000 0.462 481 M N 4.230 123.552 119.600 -0.463 0.000 2.260 481 M HA 0.085 4.577 4.480 0.019 0.000 0.348 481 M C -1.654 174.678 176.300 0.053 0.000 1.342 481 M CA -0.640 54.529 55.300 -0.218 0.000 1.040 481 M CB 0.331 32.762 32.600 -0.282 0.000 1.810 481 M HN 0.151 nan 8.290 nan 0.000 0.453 482 P HA 0.011 nan 4.420 nan 0.000 0.274 482 P C -0.534 176.493 177.300 -0.455 0.000 1.246 482 P CA -0.590 62.384 63.100 -0.210 0.000 0.795 482 P CB 0.450 32.075 31.700 -0.125 0.000 1.006 483 C N 2.896 121.655 119.300 -0.903 0.000 2.409 483 C HA 0.026 4.498 4.460 0.019 0.000 0.398 483 C C -1.763 173.093 174.990 -0.223 0.000 1.507 483 C CA -0.535 58.126 59.018 -0.596 0.000 1.460 483 C CB -2.002 25.508 27.740 -0.385 0.000 2.472 483 C HN 0.427 nan 8.230 nan 0.000 0.614 484 P HA 0.133 nan 4.420 nan 0.000 0.267 484 P C -2.309 174.967 177.300 -0.039 0.000 1.200 484 P CA -0.470 62.597 63.100 -0.056 0.000 0.772 484 P CB 0.001 31.686 31.700 -0.025 0.000 0.855 485 P HA -0.096 nan 4.420 nan 0.000 0.261 485 P C 0.246 177.551 177.300 0.009 0.000 1.183 485 P CA 0.831 63.924 63.100 -0.011 0.000 0.761 485 P CB 0.138 31.834 31.700 -0.008 0.000 0.785 486 E N -1.482 118.730 120.200 0.021 0.000 4.071 486 E HA -0.225 4.136 4.350 0.019 0.000 0.355 486 E C 0.090 176.737 176.600 0.078 0.000 0.653 486 E CA 0.571 57.002 56.400 0.051 0.000 1.298 486 E CB -1.472 28.262 29.700 0.056 0.000 1.712 486 E HN 0.576 nan 8.360 nan 0.000 0.416 487 C N 2.063 121.394 119.300 0.052 0.000 2.632 487 C HA 0.294 4.765 4.460 0.019 0.000 0.415 487 C C -1.963 173.083 174.990 0.092 0.000 1.332 487 C CA -1.419 57.639 59.018 0.066 0.000 1.874 487 C CB -0.240 27.519 27.740 0.031 0.000 2.596 487 C HN 0.076 nan 8.230 nan 0.000 0.590 488 P HA 0.122 nan 4.420 nan 0.000 0.269 488 P C 0.473 177.858 177.300 0.142 0.000 1.215 488 P CA 0.285 63.479 63.100 0.156 0.000 0.780 488 P CB 0.489 32.323 31.700 0.224 0.000 0.898 489 E N 1.542 121.814 120.200 0.120 0.000 2.118 489 E HA -0.182 4.179 4.350 0.019 0.000 0.195 489 E C 1.589 178.276 176.600 0.146 0.000 0.992 489 E CA 2.090 58.565 56.400 0.125 0.000 0.804 489 E CB -0.650 29.103 29.700 0.089 0.000 0.741 489 E HN 0.460 nan 8.360 nan 0.000 0.458 490 S N -0.558 115.238 115.700 0.159 0.000 2.453 490 S HA -0.093 4.388 4.470 0.019 0.000 0.231 490 S C 1.844 176.605 174.600 0.267 0.000 1.005 490 S CA 0.689 59.009 58.200 0.200 0.000 0.949 490 S CB -0.202 63.123 63.200 0.209 0.000 0.774 490 S HN 0.222 nan 8.310 nan 0.000 0.510 491 L N 1.739 123.111 121.223 0.248 0.000 2.131 491 L HA 0.095 4.446 4.340 0.019 0.000 0.206 491 L C 2.460 179.339 176.870 0.016 0.000 1.087 491 L CA 1.599 56.519 54.840 0.133 0.000 0.767 491 L CB -0.957 41.113 42.059 0.018 0.000 0.917 491 L HN 0.477 nan 8.230 nan 0.000 0.441 492 H N -0.703 118.341 119.070 -0.043 0.000 2.353 492 H HA -0.166 4.402 4.556 0.020 0.000 0.300 492 H C 1.347 176.578 175.328 -0.161 0.000 1.090 492 H CA 1.796 57.780 56.048 -0.107 0.000 1.327 492 H CB 0.301 30.032 29.762 -0.052 0.000 1.383 492 H HN 0.336 nan 8.280 nan 0.000 0.508 493 D N 0.712 121.000 120.400 -0.185 0.000 2.149 493 D HA -0.140 4.512 4.640 0.019 0.000 0.198 493 D C 2.358 178.465 176.300 -0.322 0.000 0.990 493 D CA 0.513 54.370 54.000 -0.239 0.000 0.839 493 D CB -0.304 40.441 40.800 -0.091 0.000 0.948 493 D HN 0.317 nan 8.370 nan 0.000 0.460 494 L N 0.043 121.089 121.223 -0.295 0.000 2.109 494 L HA -0.049 4.303 4.340 0.019 0.000 0.207 494 L C 2.282 178.855 176.870 -0.495 0.000 1.086 494 L CA 1.167 55.779 54.840 -0.381 0.000 0.760 494 L CB -0.228 41.647 42.059 -0.307 0.000 0.910 494 L HN -0.040 nan 8.230 nan 0.000 0.437 495 M N -2.075 117.155 119.600 -0.617 0.000 2.080 495 M HA -0.293 4.198 4.480 0.019 0.000 0.260 495 M C 2.403 177.914 176.300 -1.315 0.000 1.068 495 M CA 1.844 56.477 55.300 -1.112 0.000 1.109 495 M CB -0.725 31.150 32.600 -1.210 0.000 1.342 495 M HN 0.355 nan 8.290 nan 0.000 0.405 496 C N 0.167 118.940 119.300 -0.878 0.000 2.422 496 C HA -0.142 4.329 4.460 0.019 0.000 0.279 496 C C 2.672 177.429 174.990 -0.389 0.000 1.305 496 C CA 0.870 59.557 59.018 -0.551 0.000 1.757 496 C CB -1.057 26.427 27.740 -0.427 0.000 1.962 496 C HN 0.562 nan 8.230 nan 0.000 0.499 497 Q N -0.893 118.672 119.800 -0.393 0.000 2.124 497 Q HA -0.191 4.161 4.340 0.019 0.000 0.202 497 Q C 2.282 178.108 176.000 -0.291 0.000 0.977 497 Q CA 1.700 57.326 55.803 -0.295 0.000 0.850 497 Q CB -0.281 28.274 28.738 -0.305 0.000 0.901 497 Q HN 0.691 nan 8.270 nan 0.000 0.429 498 C N -0.579 118.458 119.300 -0.439 0.000 2.419 498 C HA -0.123 4.348 4.460 0.019 0.000 0.283 498 C C 1.018 175.847 174.990 -0.269 0.000 1.373 498 C CA 0.233 59.014 59.018 -0.395 0.000 1.781 498 C CB -0.728 26.677 27.740 -0.558 0.000 1.886 498 C HN 0.617 nan 8.230 nan 0.000 0.520 499 W N 0.996 122.053 121.300 -0.405 0.000 3.015 499 W HA 0.376 5.049 4.660 0.021 0.000 0.429 499 W C 0.643 177.055 176.519 -0.178 0.000 0.976 499 W CA -0.988 55.921 57.345 -0.726 0.000 2.086 499 W CB -1.009 27.797 29.460 -1.091 0.000 1.125 499 W HN 0.257 nan 8.180 nan 0.000 0.721 500 R N 0.977 121.569 120.500 0.153 0.000 2.543 500 R HA 0.033 4.384 4.340 0.019 0.000 0.277 500 R C 1.744 178.215 176.300 0.285 0.000 1.074 500 R CA 0.001 56.197 56.100 0.160 0.000 1.076 500 R CB 0.900 31.233 30.300 0.055 0.000 0.993 500 R HN -0.262 nan 8.270 nan 0.000 0.459 501 K N 1.245 121.781 120.400 0.226 0.000 2.173 501 K HA -0.196 4.135 4.320 0.019 0.000 0.207 501 K C 0.027 176.703 176.600 0.126 0.000 1.046 501 K CA 1.650 58.048 56.287 0.185 0.000 0.929 501 K CB 0.006 32.577 32.500 0.118 0.000 0.720 501 K HN 0.435 nan 8.250 nan 0.000 0.453 502 D N -0.825 119.636 120.400 0.101 0.000 2.373 502 D HA 0.145 4.796 4.640 0.019 0.000 0.227 502 D C -1.996 174.341 176.300 0.061 0.000 1.091 502 D CA -2.459 51.578 54.000 0.061 0.000 0.840 502 D CB 1.589 42.409 40.800 0.033 0.000 1.060 502 D HN -0.112 nan 8.370 nan 0.000 0.502 503 P HA -0.157 nan 4.420 nan 0.000 0.216 503 P C 0.905 178.219 177.300 0.023 0.000 1.157 503 P CA 1.066 64.197 63.100 0.052 0.000 0.880 503 P CB 0.455 32.174 31.700 0.032 0.000 0.791 504 E N -0.935 119.269 120.200 0.007 0.000 2.347 504 E HA -0.107 4.254 4.350 0.019 0.000 0.196 504 E C 2.064 178.642 176.600 -0.035 0.000 1.008 504 E CA 1.305 57.697 56.400 -0.014 0.000 0.852 504 E CB -0.594 29.099 29.700 -0.012 0.000 0.783 504 E HN 0.453 nan 8.360 nan 0.000 0.505 505 E N 1.273 121.455 120.200 -0.030 0.000 2.385 505 E HA -0.008 4.354 4.350 0.019 0.000 0.194 505 E C 1.019 177.563 176.600 -0.093 0.000 1.013 505 E CA 0.085 56.450 56.400 -0.058 0.000 0.866 505 E CB -0.407 29.269 29.700 -0.039 0.000 0.832 505 E HN 0.149 nan 8.360 nan 0.000 0.500 506 R N 1.547 122.005 120.500 -0.070 0.000 2.590 506 R HA 0.231 4.583 4.340 0.019 0.000 0.274 506 R C -2.167 174.028 176.300 -0.176 0.000 1.061 506 R CA -1.368 54.665 56.100 -0.112 0.000 1.081 506 R CB 0.474 30.744 30.300 -0.048 0.000 0.984 506 R HN 0.282 nan 8.270 nan 0.000 0.448 507 P HA -0.000 nan 4.420 nan 0.000 0.274 507 P C -0.307 176.841 177.300 -0.253 0.000 1.246 507 P CA -0.359 62.562 63.100 -0.297 0.000 0.795 507 P CB 0.664 32.140 31.700 -0.374 0.000 1.006 508 T N -2.111 112.346 114.554 -0.161 0.000 2.816 508 T HA 0.227 4.588 4.350 0.019 0.000 0.282 508 T C 0.970 175.593 174.700 -0.129 0.000 0.993 508 T CA -0.103 61.924 62.100 -0.121 0.000 0.994 508 T CB -0.046 68.824 68.868 0.004 0.000 1.025 508 T HN 0.124 nan 8.240 nan 0.000 0.529 509 F N -0.063 119.854 119.950 -0.056 0.000 2.335 509 F HA 0.158 4.694 4.527 0.015 0.000 0.296 509 F C 2.680 178.439 175.800 -0.068 0.000 1.091 509 F CA 0.929 58.848 58.000 -0.136 0.000 1.399 509 F CB -0.425 38.480 39.000 -0.159 0.000 1.067 509 F HN 0.824 nan 8.300 nan 0.000 0.520 510 E N -0.214 120.086 120.200 0.166 0.000 2.070 510 E HA -0.339 4.023 4.350 0.019 0.000 0.197 510 E C 2.234 178.903 176.600 0.114 0.000 1.004 510 E CA 1.825 58.296 56.400 0.118 0.000 0.805 510 E CB -0.529 29.234 29.700 0.106 0.000 0.744 510 E HN 0.522 nan 8.360 nan 0.000 0.451 511 Y N 1.187 121.490 120.300 0.004 0.000 2.097 511 Y HA -0.228 4.330 4.550 0.014 0.000 0.282 511 Y C 2.232 178.153 175.900 0.035 0.000 1.152 511 Y CA 1.910 60.012 58.100 0.003 0.000 1.136 511 Y CB -0.360 38.067 38.460 -0.055 0.000 0.975 511 Y HN 0.026 nan 8.280 nan 0.000 0.498 512 L N 0.223 121.499 121.223 0.087 0.000 2.042 512 L HA -0.304 4.047 4.340 0.019 0.000 0.210 512 L C 2.724 179.630 176.870 0.060 0.000 1.076 512 L CA 1.982 56.841 54.840 0.032 0.000 0.749 512 L CB -0.694 41.293 42.059 -0.120 0.000 0.893 512 L HN 0.390 nan 8.230 nan 0.000 0.432 513 Q N -0.185 119.641 119.800 0.044 0.000 2.050 513 Q HA -0.224 4.127 4.340 0.019 0.000 0.202 513 Q C 2.278 178.302 176.000 0.040 0.000 0.980 513 Q CA 1.852 57.689 55.803 0.056 0.000 0.840 513 Q CB -0.061 28.710 28.738 0.056 0.000 0.898 513 Q HN 0.524 nan 8.270 nan 0.000 0.424 514 A N 0.111 122.930 122.820 -0.001 0.000 1.897 514 A HA -0.145 4.187 4.320 0.019 0.000 0.215 514 A C 1.815 179.369 177.584 -0.050 0.000 1.181 514 A CA 1.078 53.099 52.037 -0.028 0.000 0.620 514 A CB -0.862 18.108 19.000 -0.050 0.000 0.821 514 A HN 0.633 nan 8.150 nan 0.000 0.443 515 F N 0.368 120.156 119.950 -0.270 0.000 2.234 515 F HA -0.046 4.490 4.527 0.016 0.000 0.299 515 F C 1.662 177.424 175.800 -0.063 0.000 1.087 515 F CA 1.419 59.260 58.000 -0.265 0.000 1.340 515 F CB -0.106 38.601 39.000 -0.488 0.000 1.031 515 F HN 0.125 nan 8.300 nan 0.000 0.500 516 L N -0.059 121.173 121.223 0.015 0.000 2.127 516 L HA -0.073 4.278 4.340 0.019 0.000 0.203 516 L C 2.390 179.238 176.870 -0.037 0.000 1.080 516 L CA 1.113 55.931 54.840 -0.036 0.000 0.768 516 L CB -0.706 41.406 42.059 0.089 0.000 0.924 516 L HN 0.059 nan 8.230 nan 0.000 0.444 517 E N 0.166 120.365 120.200 -0.001 0.000 2.085 517 E HA -0.239 4.122 4.350 0.019 0.000 0.194 517 E C 1.034 177.637 176.600 0.005 0.000 0.994 517 E CA 1.386 57.798 56.400 0.020 0.000 0.801 517 E CB 0.042 29.756 29.700 0.022 0.000 0.743 517 E HN 0.391 nan 8.360 nan 0.000 0.453 518 D N -1.038 119.324 120.400 -0.064 0.000 2.339 518 D HA -0.032 4.619 4.640 0.019 0.000 0.217 518 D C 1.029 177.227 176.300 -0.171 0.000 1.050 518 D CA 0.011 53.955 54.000 -0.094 0.000 0.856 518 D CB -0.012 40.718 40.800 -0.118 0.000 0.922 518 D HN 0.151 nan 8.370 nan 0.000 0.518 519 Y N 0.539 120.599 120.300 -0.401 0.000 2.040 519 Y HA -0.299 4.261 4.550 0.017 0.000 0.275 519 Y C 1.554 177.105 175.900 -0.582 0.000 1.171 519 Y CA 1.736 59.437 58.100 -0.665 0.000 1.123 519 Y CB -0.503 37.447 38.460 -0.851 0.000 0.963 519 Y HN -0.040 nan 8.280 nan 0.000 0.493 520 F N -1.216 118.674 119.950 -0.100 0.000 2.748 520 F HA -0.093 4.446 4.527 0.019 0.000 0.299 520 F C 2.038 177.770 175.800 -0.112 0.000 1.154 520 F CA 1.238 59.170 58.000 -0.113 0.000 1.446 520 F CB -0.190 38.803 39.000 -0.011 0.000 1.112 520 F HN 0.001 nan 8.300 nan 0.000 0.584 521 T N -2.156 112.381 114.554 -0.028 0.000 3.053 521 T HA -0.038 4.324 4.350 0.019 0.000 0.236 521 T C 2.112 176.739 174.700 -0.121 0.000 0.996 521 T CA 1.013 63.083 62.100 -0.049 0.000 1.185 521 T CB -0.261 68.593 68.868 -0.023 0.000 0.892 521 T HN 0.014 nan 8.240 nan 0.000 0.432 522 S N 1.470 117.065 115.700 -0.174 0.000 2.387 522 S HA -0.035 4.446 4.470 0.019 0.000 0.226 522 S C 2.144 176.602 174.600 -0.238 0.000 1.026 522 S CA 1.318 59.414 58.200 -0.172 0.000 0.972 522 S CB -0.319 62.786 63.200 -0.158 0.000 0.814 522 S HN 0.536 nan 8.310 nan 0.000 0.477 523 T N -0.008 114.283 114.554 -0.439 0.000 3.056 523 T HA 0.220 4.581 4.350 0.019 0.000 0.241 523 T C 0.577 174.924 174.700 -0.589 0.000 1.006 523 T CA 0.279 62.062 62.100 -0.529 0.000 1.115 523 T CB 0.139 68.531 68.868 -0.792 0.000 0.939 523 T HN 0.102 nan 8.240 nan 0.000 0.462 524 E N 1.449 121.181 120.200 -0.779 0.000 3.651 524 E HA 0.303 4.665 4.350 0.019 0.000 0.220 524 E C -2.228 174.297 176.600 -0.125 0.000 1.222 524 E CA -2.201 53.930 56.400 -0.448 0.000 1.114 524 E CB 1.105 30.474 29.700 -0.552 0.000 1.278 524 E HN 0.077 nan 8.360 nan 0.000 0.412 525 P HA -0.121 nan 4.420 nan 0.000 0.226 525 P C 0.339 177.684 177.300 0.075 0.000 1.153 525 P CA 0.898 64.009 63.100 0.018 0.000 0.777 525 P CB 0.387 32.076 31.700 -0.018 0.000 0.794 526 Q N -1.402 118.440 119.800 0.070 0.000 2.189 526 Q HA 0.080 4.432 4.340 0.019 0.000 0.221 526 Q C -0.090 175.970 176.000 0.100 0.000 0.848 526 Q CA -0.604 55.237 55.803 0.063 0.000 1.007 526 Q CB -0.371 28.383 28.738 0.025 0.000 1.116 526 Q HN 0.343 nan 8.270 nan 0.000 0.481 527 Y N 2.063 122.420 120.300 0.096 0.000 2.526 527 Y HA 0.119 4.681 4.550 0.020 0.000 0.330 527 Y C -0.273 175.688 175.900 0.102 0.000 1.156 527 Y CA 0.142 58.336 58.100 0.157 0.000 1.419 527 Y CB 0.464 39.154 38.460 0.384 0.000 1.250 527 Y HN -0.017 nan 8.280 nan 0.000 0.540 528 Q N 7.619 126.908 119.800 -0.853 0.000 2.365 528 Q HA 0.536 4.888 4.340 0.019 0.000 0.269 528 Q C -2.638 172.768 176.000 -0.990 0.000 1.061 528 Q CA -2.356 53.004 55.803 -0.739 0.000 0.816 528 Q CB 2.002 30.555 28.738 -0.309 0.000 1.325 528 Q HN 0.502 nan 8.270 nan 0.000 0.446 529 P HA 0.379 nan 4.420 nan 0.000 0.274 529 P C -0.791 176.443 177.300 -0.109 0.000 1.237 529 P CA -0.267 62.699 63.100 -0.224 0.000 0.793 529 P CB 1.073 32.738 31.700 -0.057 0.000 0.977 530 G N 0.281 109.078 108.800 -0.004 0.000 3.176 530 G HA2 0.243 4.214 3.960 0.019 0.000 0.272 530 G HA3 0.243 4.214 3.960 0.019 0.000 0.272 530 G C 0.327 175.243 174.900 0.026 0.000 1.349 530 G CA -0.319 44.785 45.100 0.006 0.000 0.953 530 G HN 0.267 nan 8.290 nan 0.000 0.559 531 E N 0.179 120.392 120.200 0.021 0.000 2.077 531 E HA -0.082 4.279 4.350 0.019 0.000 0.193 531 E C 1.732 178.347 176.600 0.024 0.000 0.989 531 E CA 1.192 57.604 56.400 0.019 0.000 0.800 531 E CB 0.091 29.796 29.700 0.009 0.000 0.746 531 E HN 0.478 nan 8.360 nan 0.000 0.452 532 N N -0.916 117.802 118.700 0.030 0.000 2.397 532 N HA 0.145 4.896 4.740 0.019 0.000 0.190 532 N C 0.656 176.196 175.510 0.049 0.000 1.099 532 N CA 0.149 53.214 53.050 0.025 0.000 0.876 532 N CB 1.452 39.946 38.487 0.011 0.000 1.143 532 N HN 0.043 nan 8.380 nan 0.000 0.468 533 L N 0.000 121.274 121.223 0.084 0.000 2.949 533 L HA 0.000 4.351 4.340 0.019 0.000 0.249 533 L CA 0.000 54.922 54.840 0.136 0.000 0.813 533 L CB 0.000 42.134 42.059 0.124 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502