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 3krd_1_N DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.733 174.700 0.056 0.000 1.109 301 T CA 0.000 62.123 62.100 0.039 0.000 1.349 301 T CB 0.000 68.891 68.868 0.037 0.000 0.612 302 T N 2.846 117.435 114.554 0.059 0.000 3.071 302 T HA 0.667 5.017 4.350 -0.000 0.000 0.311 302 T C -0.933 173.812 174.700 0.075 0.000 1.042 302 T CA -0.539 61.605 62.100 0.075 0.000 1.028 302 T CB 0.863 69.782 68.868 0.086 0.000 1.068 302 T HN 0.499 nan 8.240 nan 0.000 0.451 303 I N 3.177 123.798 120.570 0.086 0.000 2.466 303 I HA 0.644 4.813 4.170 -0.000 0.000 0.289 303 I C -0.251 175.930 176.117 0.107 0.000 1.026 303 I CA -1.280 60.076 61.300 0.093 0.000 1.078 303 I CB 1.998 40.056 38.000 0.096 0.000 1.249 303 I HN 0.450 nan 8.210 nan 0.000 0.429 304 V N 2.726 122.707 119.914 0.111 0.000 2.864 304 V HA 1.029 5.149 4.120 -0.000 0.000 0.314 304 V C -0.472 175.705 176.094 0.139 0.000 1.073 304 V CA -0.495 61.880 62.300 0.125 0.000 0.956 304 V CB 1.768 33.660 31.823 0.115 0.000 1.023 304 V HN 0.835 nan 8.190 nan 0.000 0.435 305 A N 4.150 127.064 122.820 0.157 0.000 2.486 305 A HA 0.973 5.293 4.320 -0.000 0.000 0.300 305 A C -1.102 176.596 177.584 0.190 0.000 1.048 305 A CA -0.572 51.565 52.037 0.168 0.000 0.696 305 A CB 1.669 20.767 19.000 0.162 0.000 1.278 305 A HN 2.210 nan 8.150 nan 0.000 0.405 306 L N -1.254 120.097 121.223 0.213 0.000 2.465 306 L HA 0.790 5.130 4.340 -0.000 0.000 0.257 306 L C -0.768 176.267 176.870 0.275 0.000 0.988 306 L CA -0.812 54.184 54.840 0.260 0.000 0.827 306 L CB 1.503 43.759 42.059 0.329 0.000 1.397 306 L HN 0.494 nan 8.230 nan 0.000 0.410 307 K N 1.274 121.843 120.400 0.282 0.000 2.118 307 K HA 0.663 4.983 4.320 -0.000 0.000 0.267 307 K C -1.371 175.418 176.600 0.315 0.000 0.991 307 K CA -0.435 55.975 56.287 0.205 0.000 0.916 307 K CB 1.283 33.861 32.500 0.130 0.000 1.041 307 K HN 0.723 nan 8.250 nan 0.000 0.455 308 Y N -0.695 119.703 120.300 0.163 0.000 2.605 308 Y HA 0.572 5.121 4.550 -0.000 0.000 0.343 308 Y C -2.953 173.000 175.900 0.088 0.000 1.036 308 Y CA -3.707 54.456 58.100 0.104 0.000 1.065 308 Y CB 0.447 38.954 38.460 0.078 0.000 1.288 308 Y HN 0.383 nan 8.280 nan 0.000 0.481 309 P HA 0.232 nan 4.420 nan 0.000 0.266 309 P C 0.619 177.959 177.300 0.066 0.000 1.215 309 P CA 1.883 65.043 63.100 0.100 0.000 0.763 309 P CB 0.769 32.552 31.700 0.137 0.000 0.806 310 G N 2.018 110.802 108.800 -0.028 0.000 2.176 310 G HA2 0.007 3.967 3.960 -0.000 0.000 0.253 310 G HA3 0.007 3.967 3.960 -0.000 0.000 0.253 310 G C 0.376 175.233 174.900 -0.070 0.000 0.979 310 G CA -0.173 44.951 45.100 0.040 0.000 0.641 310 G HN 0.970 nan 8.290 nan 0.000 0.530 311 G N -2.296 106.170 108.800 -0.556 0.000 2.427 311 G HA2 0.780 4.740 3.960 -0.000 0.000 0.306 311 G HA3 0.780 4.740 3.960 -0.000 0.000 0.306 311 G C -0.859 173.648 174.900 -0.655 0.000 1.280 311 G CA 0.552 45.319 45.100 -0.556 0.000 0.837 311 G HN 1.762 nan 8.290 nan 0.000 0.482 312 V N -2.889 116.912 119.914 -0.187 0.000 3.078 312 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 312 V C -0.846 175.417 176.094 0.282 0.000 1.138 312 V CA -1.050 61.289 62.300 0.065 0.000 1.007 312 V CB 1.274 33.156 31.823 0.098 0.000 1.045 312 V HN 1.712 nan 8.190 nan 0.000 0.432 313 V N 4.164 124.257 119.914 0.298 0.000 2.709 313 V HA 0.797 4.916 4.120 -0.000 0.000 0.308 313 V C -0.834 175.375 176.094 0.191 0.000 1.062 313 V CA -0.538 61.914 62.300 0.253 0.000 0.901 313 V CB 1.890 33.860 31.823 0.246 0.000 1.003 313 V HN 1.181 nan 8.190 nan 0.000 0.425 314 M N 6.397 126.091 119.600 0.157 0.000 2.326 314 M HA 0.893 5.373 4.480 -0.000 0.000 0.306 314 M C -0.972 175.395 176.300 0.111 0.000 1.054 314 M CA -0.363 55.021 55.300 0.140 0.000 0.922 314 M CB 1.815 34.502 32.600 0.145 0.000 1.632 314 M HN 0.958 nan 8.290 nan 0.000 0.436 315 A N 2.981 125.863 122.820 0.104 0.000 2.475 315 A HA 0.974 5.294 4.320 -0.000 0.000 0.301 315 A C -0.855 176.776 177.584 0.079 0.000 1.059 315 A CA -0.479 51.609 52.037 0.084 0.000 0.710 315 A CB 1.902 20.953 19.000 0.086 0.000 1.288 315 A HN 0.956 nan 8.150 nan 0.000 0.408 316 G N 0.608 109.445 108.800 0.061 0.000 2.660 316 G HA2 0.588 4.547 3.960 -0.000 0.000 0.294 316 G HA3 0.588 4.547 3.960 -0.000 0.000 0.294 316 G C -1.015 173.913 174.900 0.046 0.000 1.369 316 G CA -0.266 44.866 45.100 0.054 0.000 0.912 316 G HN 0.886 nan 8.290 nan 0.000 0.479 317 D N -0.648 119.778 120.400 0.043 0.000 2.447 317 D HA 0.244 4.884 4.640 -0.000 0.000 0.265 317 D C 0.171 176.479 176.300 0.014 0.000 1.250 317 D CA -0.543 53.476 54.000 0.032 0.000 1.046 317 D CB 1.236 42.052 40.800 0.026 0.000 1.095 317 D HN 0.252 nan 8.370 nan 0.000 0.555 318 R N -0.801 119.700 120.500 0.001 0.000 2.508 318 R HA 0.169 4.509 4.340 -0.000 0.000 0.300 318 R C 0.627 176.919 176.300 -0.014 0.000 0.970 318 R CA -0.465 55.629 56.100 -0.010 0.000 1.102 318 R CB -0.043 30.245 30.300 -0.019 0.000 1.246 318 R HN 0.461 nan 8.270 nan 0.000 0.539 319 R N 1.003 121.496 120.500 -0.011 0.000 2.531 319 R HA 0.292 4.632 4.340 -0.000 0.000 0.273 319 R C -0.607 175.690 176.300 -0.006 0.000 1.070 319 R CA 0.086 56.178 56.100 -0.014 0.000 1.112 319 R CB 0.980 31.270 30.300 -0.018 0.000 1.049 319 R HN -0.040 nan 8.270 nan 0.000 0.508 320 S N 1.532 117.228 115.700 -0.008 0.000 2.547 320 S HA 0.521 4.991 4.470 -0.000 0.000 0.281 320 S C -1.254 173.342 174.600 -0.007 0.000 1.118 320 S CA -0.546 57.652 58.200 -0.004 0.000 0.947 320 S CB 1.537 64.735 63.200 -0.003 0.000 1.053 320 S HN 0.741 nan 8.310 nan 0.000 0.482 321 T N 1.533 116.084 114.554 -0.005 0.000 2.906 321 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 321 T C -1.089 173.607 174.700 -0.006 0.000 1.075 321 T CA -0.782 61.314 62.100 -0.006 0.000 1.005 321 T CB 1.789 70.654 68.868 -0.005 0.000 1.136 321 T HN 0.463 nan 8.240 nan 0.000 0.498 322 Q N 0.615 120.411 119.800 -0.007 0.000 2.616 322 Q HA 0.550 4.890 4.340 -0.000 0.000 0.250 322 Q C 0.639 176.635 176.000 -0.006 0.000 0.991 322 Q CA 0.751 56.550 55.803 -0.006 0.000 0.707 322 Q CB 0.317 29.051 28.738 -0.007 0.000 1.247 322 Q HN 1.451 nan 8.270 nan 0.000 0.491 323 G N 3.388 112.185 108.800 -0.004 0.000 2.565 323 G HA2 -0.430 3.529 3.960 -0.000 0.000 0.295 323 G HA3 -0.430 3.529 3.960 -0.000 0.000 0.295 323 G C 0.695 175.592 174.900 -0.004 0.000 1.165 323 G CA 0.416 45.514 45.100 -0.004 0.000 0.977 323 G HN 0.639 nan 8.290 nan 0.000 0.546 324 N N 0.508 119.205 118.700 -0.005 0.000 2.422 324 N HA 0.239 4.979 4.740 -0.000 0.000 0.181 324 N C 0.908 176.412 175.510 -0.010 0.000 1.080 324 N CA -0.091 52.954 53.050 -0.007 0.000 0.893 324 N CB -0.000 38.482 38.487 -0.007 0.000 0.973 324 N HN 0.442 nan 8.380 nan 0.000 0.456 325 M N 1.288 120.882 119.600 -0.009 0.000 2.211 325 M HA 0.240 4.720 4.480 -0.000 0.000 0.356 325 M C -0.271 176.022 176.300 -0.012 0.000 1.216 325 M CA -0.152 55.141 55.300 -0.011 0.000 1.134 325 M CB 1.647 34.241 32.600 -0.009 0.000 1.564 325 M HN -0.083 nan 8.290 nan 0.000 0.463 326 I N 2.384 122.946 120.570 -0.015 0.000 2.436 326 I HA -0.001 4.169 4.170 -0.000 0.000 0.289 326 I C 0.993 177.101 176.117 -0.014 0.000 1.083 326 I CA 0.137 61.427 61.300 -0.016 0.000 1.372 326 I CB 0.852 38.839 38.000 -0.021 0.000 1.408 326 I HN 0.842 nan 8.210 nan 0.000 0.516 327 S N 3.387 119.080 115.700 -0.012 0.000 2.523 327 S HA 0.355 4.825 4.470 -0.000 0.000 0.217 327 S C 0.521 175.115 174.600 -0.009 0.000 0.996 327 S CA -0.185 58.009 58.200 -0.010 0.000 0.921 327 S CB 0.684 63.880 63.200 -0.007 0.000 0.829 327 S HN 0.714 nan 8.310 nan 0.000 0.495 328 G N 0.284 109.078 108.800 -0.011 0.000 2.733 328 G HA2 0.586 4.545 3.960 -0.000 0.000 0.297 328 G HA3 0.586 4.545 3.960 -0.000 0.000 0.297 328 G C -0.333 174.557 174.900 -0.018 0.000 1.422 328 G CA -0.918 44.175 45.100 -0.011 0.000 0.942 328 G HN 0.093 nan 8.290 nan 0.000 0.510 329 R N 0.036 120.523 120.500 -0.021 0.000 2.487 329 R HA 0.165 4.505 4.340 -0.000 0.000 0.272 329 R C 0.033 176.313 176.300 -0.033 0.000 0.928 329 R CA 0.279 56.360 56.100 -0.032 0.000 1.077 329 R CB 1.108 31.384 30.300 -0.039 0.000 1.265 329 R HN 0.609 nan 8.270 nan 0.000 0.537 330 D N -0.091 120.296 120.400 -0.021 0.000 2.636 330 D HA 0.037 4.676 4.640 -0.000 0.000 0.270 330 D C 0.099 176.391 176.300 -0.012 0.000 1.430 330 D CA -0.207 53.783 54.000 -0.017 0.000 0.796 330 D CB 0.038 40.830 40.800 -0.012 0.000 1.117 330 D HN -0.245 nan 8.370 nan 0.000 0.480 331 V N 1.137 121.044 119.914 -0.011 0.000 2.763 331 V HA 0.096 4.216 4.120 -0.000 0.000 0.306 331 V C 0.840 176.916 176.094 -0.030 0.000 1.059 331 V CA 0.090 62.384 62.300 -0.009 0.000 1.138 331 V CB 0.392 32.215 31.823 0.001 0.000 0.940 331 V HN 0.076 nan 8.190 nan 0.000 0.489 332 R N 3.675 124.139 120.500 -0.060 0.000 2.229 332 R HA 0.373 4.713 4.340 -0.000 0.000 0.332 332 R C 0.372 176.527 176.300 -0.241 0.000 0.989 332 R CA -0.437 55.577 56.100 -0.144 0.000 0.842 332 R CB 1.143 31.337 30.300 -0.176 0.000 1.119 332 R HN 0.649 nan 8.270 nan 0.000 0.456 333 K N 1.043 121.333 120.400 -0.184 0.000 2.355 333 K HA 0.151 4.470 4.320 -0.000 0.000 0.198 333 K C -0.034 176.475 176.600 -0.151 0.000 1.039 333 K CA 0.164 56.378 56.287 -0.121 0.000 1.075 333 K CB 1.062 33.562 32.500 0.001 0.000 0.870 333 K HN 0.183 nan 8.250 nan 0.000 0.540 334 V N 2.131 121.900 119.914 -0.243 0.000 2.384 334 V HA 0.299 4.418 4.120 -0.000 0.000 0.287 334 V C -0.982 174.971 176.094 -0.235 0.000 1.020 334 V CA -0.834 61.402 62.300 -0.105 0.000 0.850 334 V CB 0.398 32.215 31.823 -0.011 0.000 0.987 334 V HN 0.052 nan 8.190 nan 0.000 0.436 335 Y N 3.702 124.052 120.300 0.084 0.000 2.468 335 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 335 Y C 0.308 176.260 175.900 0.088 0.000 1.021 335 Y CA -0.925 57.223 58.100 0.080 0.000 1.079 335 Y CB 1.812 40.324 38.460 0.086 0.000 1.226 335 Y HN 0.435 nan 8.280 nan 0.000 0.460 336 I N 2.901 123.607 120.570 0.226 0.000 2.322 336 I HA 0.057 4.227 4.170 -0.000 0.000 0.292 336 I C 0.508 176.717 176.117 0.154 0.000 1.060 336 I CA 0.200 61.592 61.300 0.153 0.000 1.309 336 I CB 1.076 39.130 38.000 0.090 0.000 1.415 336 I HN 0.858 nan 8.210 nan 0.000 0.492 337 T N 3.865 118.509 114.554 0.151 0.000 2.851 337 T HA -0.025 4.325 4.350 -0.000 0.000 0.262 337 T C 0.243 174.957 174.700 0.024 0.000 1.043 337 T CA 0.770 62.926 62.100 0.093 0.000 1.140 337 T CB -0.105 68.833 68.868 0.117 0.000 0.872 337 T HN 0.810 nan 8.240 nan 0.000 0.446 338 D N -0.704 119.724 120.400 0.046 0.000 2.825 338 D HA 0.193 4.832 4.640 -0.000 0.000 0.327 338 D C -0.188 176.118 176.300 0.010 0.000 1.277 338 D CA -0.668 53.348 54.000 0.028 0.000 0.950 338 D CB 0.040 40.861 40.800 0.036 0.000 1.438 338 D HN -0.276 nan 8.370 nan 0.000 0.526 339 D N -1.289 119.088 120.400 -0.040 0.000 2.221 339 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 339 D C 0.263 176.276 176.300 -0.480 0.000 0.982 339 D CA 1.438 55.281 54.000 -0.261 0.000 0.857 339 D CB 0.101 40.695 40.800 -0.344 0.000 0.934 339 D HN 0.359 nan 8.370 nan 0.000 0.475 340 Y N -0.461 119.903 120.300 0.108 0.000 2.707 340 Y HA 0.227 4.776 4.550 -0.000 0.000 0.249 340 Y C 0.004 176.018 175.900 0.191 0.000 1.166 340 Y CA -0.219 57.968 58.100 0.145 0.000 1.184 340 Y CB 0.927 39.495 38.460 0.179 0.000 1.240 340 Y HN -0.300 nan 8.280 nan 0.000 0.547 341 T N 0.412 115.121 114.554 0.257 0.000 2.933 341 T HA 0.835 5.184 4.350 -0.000 0.000 0.305 341 T C -0.806 174.028 174.700 0.224 0.000 1.092 341 T CA -0.772 61.498 62.100 0.283 0.000 1.008 341 T CB 1.972 71.014 68.868 0.290 0.000 1.102 341 T HN 0.079 nan 8.240 nan 0.000 0.469 342 A N 1.803 124.770 122.820 0.246 0.000 2.435 342 A HA 0.883 5.203 4.320 -0.000 0.000 0.304 342 A C -0.417 177.317 177.584 0.250 0.000 1.064 342 A CA -0.776 51.395 52.037 0.225 0.000 0.727 342 A CB 1.589 20.700 19.000 0.186 0.000 1.284 342 A HN 0.691 nan 8.150 nan 0.000 0.415 343 T N 0.717 115.428 114.554 0.262 0.000 2.861 343 T HA 0.703 5.053 4.350 -0.000 0.000 0.287 343 T C -0.003 174.850 174.700 0.254 0.000 1.003 343 T CA -0.146 62.097 62.100 0.239 0.000 0.977 343 T CB 1.841 70.843 68.868 0.224 0.000 0.996 343 T HN 1.205 nan 8.240 nan 0.000 0.448 344 G N 2.177 111.093 108.800 0.194 0.000 2.609 344 G HA2 0.717 4.676 3.960 -0.000 0.000 0.308 344 G HA3 0.717 4.676 3.960 -0.000 0.000 0.308 344 G C -1.013 173.979 174.900 0.153 0.000 1.369 344 G CA -0.603 44.603 45.100 0.177 0.000 0.958 344 G HN 0.730 nan 8.290 nan 0.000 0.499 345 I N 1.451 122.119 120.570 0.164 0.000 2.545 345 I HA 0.667 4.836 4.170 -0.000 0.000 0.292 345 I C 0.298 176.466 176.117 0.086 0.000 1.040 345 I CA -1.009 60.361 61.300 0.118 0.000 1.068 345 I CB 2.237 40.309 38.000 0.119 0.000 1.251 345 I HN 0.576 nan 8.210 nan 0.000 0.424 346 A N 3.711 126.567 122.820 0.061 0.000 2.313 346 A HA 1.014 5.334 4.320 -0.000 0.000 0.323 346 A C 0.250 177.840 177.584 0.010 0.000 1.133 346 A CA 0.059 52.121 52.037 0.042 0.000 0.847 346 A CB 1.370 20.402 19.000 0.052 0.000 1.308 346 A HN 1.202 nan 8.150 nan 0.000 0.475 347 G N -0.856 107.945 108.800 0.003 0.000 2.464 347 G HA2 0.028 3.988 3.960 -0.000 0.000 0.216 347 G HA3 0.028 3.988 3.960 -0.000 0.000 0.216 347 G C -0.047 174.831 174.900 -0.036 0.000 1.186 347 G CA -0.136 44.953 45.100 -0.019 0.000 1.010 347 G HN 1.408 nan 8.290 nan 0.000 0.585 348 T N 2.248 116.762 114.554 -0.066 0.000 2.761 348 T HA 0.476 4.825 4.350 -0.000 0.000 0.287 348 T C 1.810 176.460 174.700 -0.083 0.000 0.931 348 T CA 1.138 63.194 62.100 -0.072 0.000 1.164 348 T CB 0.915 69.731 68.868 -0.088 0.000 0.876 348 T HN 1.677 nan 8.240 nan 0.000 0.534 349 A N 4.512 127.304 122.820 -0.046 0.000 1.896 349 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 349 A C 2.599 180.156 177.584 -0.045 0.000 1.206 349 A CA 2.248 54.268 52.037 -0.028 0.000 0.647 349 A CB -1.238 17.758 19.000 -0.007 0.000 0.828 349 A HN 0.935 nan 8.150 nan 0.000 0.455 350 A N -0.987 121.800 122.820 -0.054 0.000 1.892 350 A HA -0.073 4.246 4.320 -0.000 0.000 0.218 350 A C 2.264 179.782 177.584 -0.110 0.000 1.188 350 A CA 2.233 54.234 52.037 -0.060 0.000 0.631 350 A CB -1.073 17.896 19.000 -0.052 0.000 0.822 350 A HN 0.590 nan 8.150 nan 0.000 0.447 351 V N -0.358 119.444 119.914 -0.186 0.000 2.453 351 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 351 V C 3.010 178.815 176.094 -0.482 0.000 1.048 351 V CA 1.690 63.769 62.300 -0.368 0.000 1.049 351 V CB -1.308 30.232 31.823 -0.473 0.000 0.672 351 V HN 0.627 nan 8.190 nan 0.000 0.457 352 A N 0.113 122.754 122.820 -0.297 0.000 1.908 352 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 352 A C 2.407 179.961 177.584 -0.049 0.000 1.181 352 A CA 2.215 54.153 52.037 -0.165 0.000 0.627 352 A CB -0.711 18.265 19.000 -0.040 0.000 0.818 352 A HN 0.335 nan 8.150 nan 0.000 0.445 353 V N -0.002 119.894 119.914 -0.029 0.000 2.358 353 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 353 V C 2.536 178.594 176.094 -0.060 0.000 1.047 353 V CA 2.272 64.561 62.300 -0.018 0.000 1.035 353 V CB -0.728 31.114 31.823 0.032 0.000 0.658 353 V HN 0.794 nan 8.190 nan 0.000 0.452 354 E N -0.245 119.937 120.200 -0.029 0.000 2.058 354 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 354 E C 2.204 178.892 176.600 0.147 0.000 0.997 354 E CA 1.592 58.011 56.400 0.031 0.000 0.801 354 E CB -0.156 29.562 29.700 0.030 0.000 0.746 354 E HN 0.464 nan 8.360 nan 0.000 0.450 355 F N 1.002 120.896 119.950 -0.093 0.000 2.069 355 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 355 F C 2.557 178.291 175.800 -0.110 0.000 1.113 355 F CA 1.164 59.100 58.000 -0.106 0.000 1.214 355 F CB -1.411 37.510 39.000 -0.132 0.000 0.978 355 F HN 0.143 nan 8.300 nan 0.000 0.474 356 A N -0.347 122.485 122.820 0.020 0.000 1.908 356 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 356 A C 2.392 179.875 177.584 -0.168 0.000 1.181 356 A CA 2.012 53.943 52.037 -0.176 0.000 0.627 356 A CB -0.841 17.719 19.000 -0.734 0.000 0.818 356 A HN 0.329 nan 8.150 nan 0.000 0.445 357 R N -1.138 119.250 120.500 -0.186 0.000 2.070 357 R HA -0.108 4.231 4.340 -0.000 0.000 0.233 357 R C 2.080 178.359 176.300 -0.034 0.000 1.137 357 R CA 1.652 57.685 56.100 -0.112 0.000 0.945 357 R CB -0.460 29.790 30.300 -0.084 0.000 0.845 357 R HN 0.416 nan 8.270 nan 0.000 0.430 358 L N -0.005 121.220 121.223 0.004 0.000 2.046 358 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 358 L C 2.005 178.891 176.870 0.027 0.000 1.077 358 L CA 1.765 56.610 54.840 0.009 0.000 0.747 358 L CB -0.922 41.150 42.059 0.022 0.000 0.896 358 L HN 0.256 nan 8.230 nan 0.000 0.432 359 Y N 0.246 120.478 120.300 -0.114 0.000 2.128 359 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 359 Y C 2.404 178.259 175.900 -0.075 0.000 1.154 359 Y CA 1.749 59.774 58.100 -0.126 0.000 1.149 359 Y CB -0.825 37.542 38.460 -0.156 0.000 0.976 359 Y HN 0.254 nan 8.280 nan 0.000 0.505 360 A N -0.857 121.902 122.820 -0.102 0.000 1.902 360 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 360 A C 2.429 179.945 177.584 -0.114 0.000 1.181 360 A CA 1.999 53.942 52.037 -0.156 0.000 0.623 360 A CB -1.323 17.642 19.000 -0.058 0.000 0.818 360 A HN 0.330 nan 8.150 nan 0.000 0.443 361 V N 0.066 119.941 119.914 -0.064 0.000 2.295 361 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 361 V C 2.559 178.641 176.094 -0.019 0.000 1.049 361 V CA 2.390 64.671 62.300 -0.032 0.000 1.024 361 V CB -0.687 31.115 31.823 -0.035 0.000 0.648 361 V HN 0.826 nan 8.190 nan 0.000 0.447 362 E N -0.277 119.890 120.200 -0.054 0.000 2.077 362 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 362 E C 2.142 178.742 176.600 -0.001 0.000 0.989 362 E CA 1.322 57.712 56.400 -0.018 0.000 0.800 362 E CB -0.087 29.592 29.700 -0.034 0.000 0.746 362 E HN 0.385 nan 8.360 nan 0.000 0.452 363 L N 1.357 122.487 121.223 -0.155 0.000 2.017 363 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 363 L C 2.382 179.257 176.870 0.009 0.000 1.073 363 L CA 1.984 56.737 54.840 -0.144 0.000 0.745 363 L CB -0.748 41.123 42.059 -0.314 0.000 0.894 363 L HN 0.234 nan 8.230 nan 0.000 0.432 364 E N -1.774 118.432 120.200 0.009 0.000 2.150 364 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 364 E C 2.179 178.831 176.600 0.085 0.000 0.985 364 E CA 0.833 57.260 56.400 0.046 0.000 0.814 364 E CB 0.015 29.733 29.700 0.029 0.000 0.752 364 E HN 0.556 nan 8.360 nan 0.000 0.466 365 H N -0.851 118.226 119.070 0.012 0.000 2.352 365 H HA -0.202 4.353 4.556 -0.000 0.000 0.299 365 H C 1.752 177.096 175.328 0.027 0.000 1.097 365 H CA 2.211 58.267 56.048 0.013 0.000 1.311 365 H CB -0.348 29.421 29.762 0.012 0.000 1.377 365 H HN 0.285 nan 8.280 nan 0.000 0.504 366 Y N 1.069 121.359 120.300 -0.017 0.000 2.145 366 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 366 Y C 2.712 178.559 175.900 -0.089 0.000 1.145 366 Y CA 2.134 60.192 58.100 -0.071 0.000 1.148 366 Y CB -0.261 38.180 38.460 -0.032 0.000 0.981 366 Y HN 0.376 nan 8.280 nan 0.000 0.507 367 E N 0.135 120.409 120.200 0.123 0.000 2.049 367 E HA -0.307 4.042 4.350 -0.000 0.000 0.198 367 E C 2.106 178.669 176.600 -0.063 0.000 1.007 367 E CA 1.953 58.389 56.400 0.059 0.000 0.809 367 E CB -0.093 29.655 29.700 0.080 0.000 0.749 367 E HN 0.442 nan 8.360 nan 0.000 0.450 368 K N -0.133 120.215 120.400 -0.086 0.000 2.057 368 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 368 K C 2.111 178.603 176.600 -0.180 0.000 1.049 368 K CA 0.953 57.174 56.287 -0.110 0.000 0.931 368 K CB -0.126 32.317 32.500 -0.095 0.000 0.714 368 K HN 0.079 nan 8.250 nan 0.000 0.440 369 L N 1.199 122.246 121.223 -0.294 0.000 2.056 369 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 369 L C 1.646 178.333 176.870 -0.305 0.000 1.078 369 L CA 1.869 56.511 54.840 -0.331 0.000 0.749 369 L CB -0.248 41.531 42.059 -0.466 0.000 0.901 369 L HN 0.143 nan 8.230 nan 0.000 0.433 370 E N -1.300 118.664 120.200 -0.393 0.000 2.481 370 E HA 0.220 4.570 4.350 -0.000 0.000 0.198 370 E C 1.566 178.067 176.600 -0.166 0.000 1.027 370 E CA 0.685 56.883 56.400 -0.336 0.000 0.900 370 E CB 0.215 29.561 29.700 -0.590 0.000 0.993 370 E HN 0.415 nan 8.360 nan 0.000 0.482 371 G N 1.127 109.853 108.800 -0.123 0.000 2.184 371 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 371 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 371 G C 0.270 175.169 174.900 -0.000 0.000 0.975 371 G CA 0.715 45.785 45.100 -0.050 0.000 0.642 371 G HN 0.313 nan 8.290 nan 0.000 0.536 372 V N 0.337 120.264 119.914 0.023 0.000 3.049 372 V HA 0.788 4.908 4.120 -0.000 0.000 0.309 372 V C -2.386 173.809 176.094 0.167 0.000 1.148 372 V CA -1.775 60.581 62.300 0.092 0.000 0.990 372 V CB 2.422 34.300 31.823 0.092 0.000 1.039 372 V HN 0.032 nan 8.190 nan 0.000 0.430 373 P HA 0.278 nan 4.420 nan 0.000 0.272 373 P C -0.930 176.444 177.300 0.124 0.000 1.240 373 P CA -0.353 62.849 63.100 0.171 0.000 0.791 373 P CB 0.395 32.194 31.700 0.167 0.000 0.978 374 L N 1.626 122.847 121.223 -0.002 0.000 2.439 374 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 374 L C 0.886 177.673 176.870 -0.139 0.000 1.179 374 L CA 0.485 55.173 54.840 -0.253 0.000 0.828 374 L CB -0.232 41.569 42.059 -0.431 0.000 1.106 374 L HN 0.511 nan 8.230 nan 0.000 0.467 375 T N 0.350 114.796 114.554 -0.179 0.000 2.802 375 T HA -0.003 4.347 4.350 -0.000 0.000 0.305 375 T C 1.156 175.822 174.700 -0.057 0.000 1.053 375 T CA 0.004 62.024 62.100 -0.134 0.000 1.058 375 T CB 0.074 68.851 68.868 -0.151 0.000 0.988 375 T HN 0.430 nan 8.240 nan 0.000 0.539 376 F N 1.675 121.567 119.950 -0.095 0.000 2.161 376 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 376 F C 2.577 178.306 175.800 -0.119 0.000 1.089 376 F CA 1.537 59.495 58.000 -0.069 0.000 1.282 376 F CB -1.031 37.942 39.000 -0.046 0.000 1.010 376 F HN 0.773 nan 8.300 nan 0.000 0.485 377 A N 0.023 122.760 122.820 -0.138 0.000 1.933 377 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 377 A C 2.515 179.892 177.584 -0.345 0.000 1.175 377 A CA 1.608 53.480 52.037 -0.274 0.000 0.628 377 A CB -1.748 17.166 19.000 -0.144 0.000 0.814 377 A HN 0.479 nan 8.150 nan 0.000 0.444 378 G N -0.294 108.342 108.800 -0.273 0.000 2.422 378 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 378 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 378 G C 1.661 176.385 174.900 -0.293 0.000 1.146 378 G CA 1.064 45.996 45.100 -0.279 0.000 0.769 378 G HN 0.582 nan 8.290 nan 0.000 0.547 379 K N -0.090 120.115 120.400 -0.325 0.000 2.057 379 K HA 0.033 4.352 4.320 -0.000 0.000 0.207 379 K C 2.409 178.876 176.600 -0.221 0.000 1.049 379 K CA 0.906 57.045 56.287 -0.247 0.000 0.931 379 K CB -0.233 32.089 32.500 -0.297 0.000 0.714 379 K HN 0.323 nan 8.250 nan 0.000 0.440 380 I N 1.357 121.641 120.570 -0.476 0.000 2.142 380 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 380 I C 2.273 178.169 176.117 -0.368 0.000 1.078 380 I CA 1.187 62.208 61.300 -0.465 0.000 1.343 380 I CB -0.384 37.112 38.000 -0.840 0.000 1.046 380 I HN 0.211 nan 8.210 nan 0.000 0.405 381 N N 0.890 119.345 118.700 -0.408 0.000 2.104 381 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 381 N C 1.961 177.395 175.510 -0.127 0.000 1.024 381 N CA 1.400 54.298 53.050 -0.254 0.000 0.853 381 N CB 0.001 38.371 38.487 -0.195 0.000 1.008 381 N HN 0.074 nan 8.380 nan 0.000 0.424 382 R N -0.066 120.369 120.500 -0.109 0.000 2.075 382 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 382 R C 1.920 178.163 176.300 -0.095 0.000 1.126 382 R CA 0.570 56.642 56.100 -0.047 0.000 0.963 382 R CB -1.096 29.215 30.300 0.019 0.000 0.858 382 R HN 0.322 nan 8.270 nan 0.000 0.435 383 L N 0.792 121.903 121.223 -0.188 0.000 2.056 383 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 383 L C 2.173 178.775 176.870 -0.447 0.000 1.078 383 L CA 1.861 56.340 54.840 -0.601 0.000 0.749 383 L CB -0.810 40.664 42.059 -0.975 0.000 0.901 383 L HN 0.114 nan 8.230 nan 0.000 0.433 384 A N -0.290 122.476 122.820 -0.090 0.000 1.902 384 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 384 A C 2.286 179.879 177.584 0.015 0.000 1.181 384 A CA 2.035 54.160 52.037 0.147 0.000 0.623 384 A CB -0.848 18.366 19.000 0.355 0.000 0.818 384 A HN 0.488 nan 8.150 nan 0.000 0.443 385 I N -1.080 119.468 120.570 -0.037 0.000 2.286 385 I HA -0.297 3.872 4.170 -0.000 0.000 0.248 385 I C 2.718 178.770 176.117 -0.110 0.000 1.115 385 I CA 1.782 63.056 61.300 -0.044 0.000 1.392 385 I CB -0.210 37.765 38.000 -0.041 0.000 1.065 385 I HN 0.442 nan 8.210 nan 0.000 0.418 386 M N 0.134 119.594 119.600 -0.232 0.000 2.117 386 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 386 M C 2.269 178.337 176.300 -0.387 0.000 1.065 386 M CA 1.669 56.736 55.300 -0.388 0.000 1.114 386 M CB 0.066 32.273 32.600 -0.655 0.000 1.361 386 M HN 0.035 nan 8.290 nan 0.000 0.408 387 V N 0.128 119.850 119.914 -0.321 0.000 2.307 387 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 387 V C 2.354 178.472 176.094 0.041 0.000 1.045 387 V CA 2.101 64.357 62.300 -0.073 0.000 1.024 387 V CB -0.857 30.952 31.823 -0.024 0.000 0.651 387 V HN 0.498 nan 8.190 nan 0.000 0.449 388 R N 1.341 121.855 120.500 0.024 0.000 2.091 388 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 388 R C 2.177 178.499 176.300 0.038 0.000 1.136 388 R CA 1.941 58.067 56.100 0.044 0.000 0.959 388 R CB -1.212 29.115 30.300 0.044 0.000 0.856 388 R HN 0.464 nan 8.270 nan 0.000 0.437 389 G N -0.681 108.129 108.800 0.016 0.000 2.470 389 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.220 389 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.220 389 G C 1.238 176.178 174.900 0.066 0.000 1.121 389 G CA 0.838 45.953 45.100 0.027 0.000 0.766 389 G HN 0.447 nan 8.290 nan 0.000 0.553 390 N N -0.424 118.345 118.700 0.116 0.000 2.280 390 N HA 0.100 4.839 4.740 -0.000 0.000 0.192 390 N C 1.761 177.325 175.510 0.091 0.000 1.109 390 N CA -0.235 52.904 53.050 0.148 0.000 0.855 390 N CB -0.012 38.666 38.487 0.318 0.000 0.974 390 N HN 0.145 nan 8.380 nan 0.000 0.482 391 L N 0.538 121.804 121.223 0.072 0.000 2.042 391 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 391 L C 2.024 178.916 176.870 0.035 0.000 1.076 391 L CA 1.933 56.805 54.840 0.052 0.000 0.749 391 L CB -0.999 41.088 42.059 0.045 0.000 0.893 391 L HN 0.205 nan 8.230 nan 0.000 0.432 392 A N -0.734 122.105 122.820 0.031 0.000 1.902 392 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 392 A C 2.441 180.035 177.584 0.017 0.000 1.181 392 A CA 1.868 53.918 52.037 0.021 0.000 0.623 392 A CB -1.164 17.848 19.000 0.019 0.000 0.818 392 A HN 0.561 nan 8.150 nan 0.000 0.443 393 A N -0.210 122.622 122.820 0.020 0.000 1.933 393 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 393 A C 2.478 180.061 177.584 -0.000 0.000 1.175 393 A CA 1.967 54.009 52.037 0.008 0.000 0.628 393 A CB -0.952 18.052 19.000 0.007 0.000 0.814 393 A HN 1.062 nan 8.150 nan 0.000 0.444 394 A N -0.537 122.287 122.820 0.007 0.000 1.933 394 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 394 A C 2.183 179.769 177.584 0.003 0.000 1.175 394 A CA 1.744 53.782 52.037 0.001 0.000 0.628 394 A CB -0.546 18.465 19.000 0.018 0.000 0.814 394 A HN 0.528 nan 8.150 nan 0.000 0.444 395 M N -1.067 118.538 119.600 0.008 0.000 2.446 395 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 395 M C 1.442 177.743 176.300 0.002 0.000 1.066 395 M CA 1.083 56.387 55.300 0.007 0.000 1.087 395 M CB -0.072 32.533 32.600 0.009 0.000 1.406 395 M HN 0.441 nan 8.290 nan 0.000 0.459 396 Q N -0.627 119.173 119.800 -0.001 0.000 2.189 396 Q HA 0.211 4.550 4.340 -0.000 0.000 0.221 396 Q C 0.740 176.735 176.000 -0.008 0.000 0.848 396 Q CA 0.167 55.968 55.803 -0.004 0.000 1.007 396 Q CB 0.807 29.543 28.738 -0.003 0.000 1.116 396 Q HN 0.646 nan 8.270 nan 0.000 0.481 397 G N 0.532 109.326 108.800 -0.011 0.000 2.159 397 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.227 397 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.227 397 G C 0.244 175.127 174.900 -0.028 0.000 0.986 397 G CA -0.349 44.742 45.100 -0.016 0.000 0.651 397 G HN 0.371 nan 8.290 nan 0.000 0.523 398 L N 0.650 121.853 121.223 -0.034 0.000 3.094 398 L HA 0.466 4.806 4.340 -0.000 0.000 0.254 398 L C 0.731 177.553 176.870 -0.080 0.000 1.298 398 L CA -0.573 54.231 54.840 -0.060 0.000 1.050 398 L CB 0.447 42.471 42.059 -0.058 0.000 1.420 398 L HN 0.272 nan 8.230 nan 0.000 0.548 399 L N 1.594 122.783 121.223 -0.057 0.000 2.367 399 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 399 L C 0.087 176.907 176.870 -0.083 0.000 1.129 399 L CA 0.355 55.165 54.840 -0.049 0.000 0.839 399 L CB 0.944 42.995 42.059 -0.014 0.000 1.133 399 L HN 0.168 nan 8.230 nan 0.000 0.453 400 A N 6.457 129.215 122.820 -0.104 0.000 2.398 400 A HA 0.740 5.059 4.320 -0.000 0.000 0.301 400 A C -1.430 176.160 177.584 0.011 0.000 1.041 400 A CA -0.558 51.405 52.037 -0.123 0.000 0.711 400 A CB 1.073 19.849 19.000 -0.373 0.000 1.240 400 A HN 0.691 nan 8.150 nan 0.000 0.420 401 L N 4.223 125.471 121.223 0.041 0.000 2.356 401 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 401 L C -2.370 174.551 176.870 0.085 0.000 0.996 401 L CA -1.857 53.037 54.840 0.090 0.000 0.822 401 L CB 2.933 45.051 42.059 0.098 0.000 1.256 401 L HN 0.547 nan 8.230 nan 0.000 0.413 402 P HA 0.390 nan 4.420 nan 0.000 0.285 402 P C -1.503 175.873 177.300 0.126 0.000 1.280 402 P CA -0.715 62.384 63.100 -0.001 0.000 0.862 402 P CB 2.738 34.294 31.700 -0.239 0.000 1.153 403 L N 2.110 123.423 121.223 0.150 0.000 2.381 403 L HA 0.539 4.878 4.340 -0.000 0.000 0.274 403 L C -1.342 175.666 176.870 0.230 0.000 0.988 403 L CA -0.926 54.058 54.840 0.239 0.000 0.824 403 L CB 1.352 43.523 42.059 0.187 0.000 1.263 403 L HN 0.186 nan 8.230 nan 0.000 0.410 404 L N 4.947 126.366 121.223 0.325 0.000 2.329 404 L HA 0.958 5.297 4.340 -0.000 0.000 0.279 404 L C -0.764 176.295 176.870 0.315 0.000 1.014 404 L CA -0.105 54.921 54.840 0.310 0.000 0.814 404 L CB 1.606 43.888 42.059 0.373 0.000 1.257 404 L HN 0.787 nan 8.230 nan 0.000 0.424 405 A N 3.003 126.004 122.820 0.303 0.000 2.422 405 A HA 0.960 5.279 4.320 -0.000 0.000 0.302 405 A C -0.497 177.264 177.584 0.295 0.000 1.041 405 A CA 0.142 52.339 52.037 0.266 0.000 0.708 405 A CB 1.512 20.636 19.000 0.206 0.000 1.257 405 A HN 1.040 nan 8.150 nan 0.000 0.414 406 G N -0.550 108.377 108.800 0.212 0.000 2.608 406 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 406 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 406 G C -2.148 172.758 174.900 0.010 0.000 1.425 406 G CA -0.450 44.767 45.100 0.196 0.000 0.787 406 G HN 1.051 nan 8.290 nan 0.000 0.484 407 Y N 0.977 121.263 120.300 -0.023 0.000 2.328 407 Y HA 0.542 5.092 4.550 -0.000 0.000 0.336 407 Y C -0.820 174.959 175.900 -0.200 0.000 0.960 407 Y CA -0.874 57.168 58.100 -0.097 0.000 1.134 407 Y CB 2.064 40.566 38.460 0.071 0.000 1.166 407 Y HN 0.442 nan 8.280 nan 0.000 0.464 408 D N 6.777 126.818 120.400 -0.599 0.000 2.380 408 D HA 0.079 4.718 4.640 -0.000 0.000 0.230 408 D C 1.207 177.284 176.300 -0.371 0.000 1.154 408 D CA -0.169 53.589 54.000 -0.404 0.000 0.859 408 D CB 0.509 41.056 40.800 -0.420 0.000 1.045 408 D HN 0.737 nan 8.370 nan 0.000 0.495 409 I N 1.380 121.808 120.570 -0.237 0.000 2.493 409 I HA -0.132 4.038 4.170 -0.000 0.000 0.254 409 I C 0.528 176.452 176.117 -0.321 0.000 1.160 409 I CA 0.953 62.078 61.300 -0.292 0.000 1.445 409 I CB -0.308 37.408 38.000 -0.474 0.000 1.086 409 I HN 0.233 nan 8.210 nan 0.000 0.433 410 H N 1.705 120.700 119.070 -0.124 0.000 2.526 410 H HA 0.524 5.080 4.556 -0.000 0.000 0.274 410 H C 1.138 176.408 175.328 -0.097 0.000 0.999 410 H CA 0.173 56.172 56.048 -0.081 0.000 1.157 410 H CB -0.119 29.616 29.762 -0.044 0.000 1.407 410 H HN 0.469 nan 8.280 nan 0.000 0.568 411 A N 0.426 123.195 122.820 -0.085 0.000 2.346 411 A HA 0.246 4.565 4.320 -0.000 0.000 0.252 411 A C 1.505 179.036 177.584 -0.089 0.000 1.089 411 A CA 0.187 52.156 52.037 -0.114 0.000 0.797 411 A CB 0.363 19.223 19.000 -0.234 0.000 1.047 411 A HN 0.461 nan 8.150 nan 0.000 0.494 412 S N 0.216 115.874 115.700 -0.070 0.000 2.325 412 S HA -0.065 4.405 4.470 -0.000 0.000 0.213 412 S C 0.618 175.183 174.600 -0.059 0.000 1.031 412 S CA 1.126 59.297 58.200 -0.050 0.000 0.984 412 S CB -0.636 62.543 63.200 -0.035 0.000 0.939 412 S HN 0.852 nan 8.310 nan 0.000 0.438 413 D N 3.186 123.546 120.400 -0.067 0.000 2.316 413 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 413 D C -2.058 174.189 176.300 -0.089 0.000 1.171 413 D CA -2.362 51.603 54.000 -0.059 0.000 0.856 413 D CB 1.428 42.200 40.800 -0.047 0.000 1.090 413 D HN -0.046 nan 8.370 nan 0.000 0.476 414 P HA -0.138 nan 4.420 nan 0.000 0.218 414 P C 0.981 178.273 177.300 -0.012 0.000 1.149 414 P CA 0.763 63.843 63.100 -0.033 0.000 0.817 414 P CB 0.238 31.974 31.700 0.060 0.000 0.785 415 Q N -0.870 118.927 119.800 -0.005 0.000 2.437 415 Q HA -0.006 4.334 4.340 -0.000 0.000 0.210 415 Q C 1.388 177.364 176.000 -0.040 0.000 0.972 415 Q CA 1.008 56.814 55.803 0.006 0.000 0.903 415 Q CB -0.733 28.012 28.738 0.011 0.000 0.967 415 Q HN 0.003 nan 8.270 nan 0.000 0.486 416 S N -1.602 114.043 115.700 -0.092 0.000 2.843 416 S HA 0.474 4.943 4.470 -0.000 0.000 0.249 416 S C 0.707 175.169 174.600 -0.231 0.000 1.047 416 S CA 0.242 58.369 58.200 -0.123 0.000 1.042 416 S CB 0.136 63.287 63.200 -0.083 0.000 0.936 416 S HN 0.371 nan 8.310 nan 0.000 0.531 417 A N 0.557 123.145 122.820 -0.386 0.000 2.208 417 A HA 0.486 4.806 4.320 -0.000 0.000 0.209 417 A C 1.283 178.461 177.584 -0.676 0.000 1.161 417 A CA 0.342 51.971 52.037 -0.679 0.000 0.782 417 A CB -0.565 17.673 19.000 -1.271 0.000 0.816 417 A HN 0.593 nan 8.150 nan 0.000 0.477 418 G N 0.189 108.747 108.800 -0.405 0.000 2.441 418 G HA2 0.454 4.414 3.960 -0.000 0.000 0.243 418 G HA3 0.454 4.414 3.960 -0.000 0.000 0.243 418 G C -0.141 174.609 174.900 -0.250 0.000 1.281 418 G CA -0.363 44.587 45.100 -0.250 0.000 0.854 418 G HN 0.251 nan 8.290 nan 0.000 0.560 419 R N 1.170 121.525 120.500 -0.242 0.000 2.686 419 R HA 0.490 4.830 4.340 -0.000 0.000 0.283 419 R C -1.012 175.292 176.300 0.008 0.000 0.978 419 R CA -0.747 55.226 56.100 -0.213 0.000 0.897 419 R CB 2.284 32.196 30.300 -0.647 0.000 1.192 419 R HN 0.473 nan 8.270 nan 0.000 0.457 420 I N 2.226 122.841 120.570 0.074 0.000 2.478 420 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 420 I C -0.688 175.516 176.117 0.145 0.000 1.042 420 I CA -1.017 60.360 61.300 0.129 0.000 1.067 420 I CB 2.424 40.472 38.000 0.080 0.000 1.233 420 I HN 0.103 nan 8.210 nan 0.000 0.431 421 V N 4.603 124.634 119.914 0.195 0.000 2.531 421 V HA 0.491 4.610 4.120 -0.000 0.000 0.301 421 V C 0.052 176.194 176.094 0.080 0.000 1.034 421 V CA -0.573 61.788 62.300 0.100 0.000 0.865 421 V CB 1.867 33.733 31.823 0.071 0.000 0.995 421 V HN 0.845 nan 8.190 nan 0.000 0.424 422 S N 3.761 119.427 115.700 -0.056 0.000 2.638 422 S HA 0.896 5.366 4.470 -0.000 0.000 0.298 422 S C -1.028 173.464 174.600 -0.179 0.000 1.111 422 S CA -0.593 57.635 58.200 0.047 0.000 1.027 422 S CB 1.645 64.873 63.200 0.047 0.000 1.064 422 S HN 0.380 nan 8.310 nan 0.000 0.525 423 F N 0.436 120.437 119.950 0.086 0.000 2.578 423 F HA 0.459 4.986 4.527 -0.001 0.000 0.311 423 F C -0.249 175.587 175.800 0.060 0.000 1.094 423 F CA -0.872 57.181 58.000 0.089 0.000 0.923 423 F CB 1.936 40.980 39.000 0.074 0.000 1.230 423 F HN 0.757 nan 8.300 nan 0.000 0.450 424 D N 0.944 121.471 120.400 0.212 0.000 2.440 424 D HA 0.491 5.131 4.640 -0.000 0.000 0.258 424 D C 0.757 177.141 176.300 0.140 0.000 1.092 424 D CA -0.673 53.404 54.000 0.129 0.000 1.016 424 D CB 1.149 41.983 40.800 0.057 0.000 1.141 424 D HN 0.546 nan 8.370 nan 0.000 0.552 425 A N -0.088 122.789 122.820 0.095 0.000 2.131 425 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 425 A C 1.862 179.497 177.584 0.085 0.000 1.158 425 A CA 1.708 53.797 52.037 0.087 0.000 0.665 425 A CB -1.040 17.995 19.000 0.058 0.000 0.795 425 A HN 0.685 nan 8.150 nan 0.000 0.460 426 A N -2.212 120.655 122.820 0.078 0.000 2.308 426 A HA 0.455 4.775 4.320 -0.000 0.000 0.217 426 A C 1.648 179.289 177.584 0.094 0.000 1.216 426 A CA 1.028 53.105 52.037 0.067 0.000 0.864 426 A CB -0.597 18.426 19.000 0.039 0.000 0.902 426 A HN 1.786 nan 8.150 nan 0.000 0.499 427 G N -1.460 107.428 108.800 0.146 0.000 2.157 427 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.239 427 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.239 427 G C 0.673 175.736 174.900 0.270 0.000 0.982 427 G CA 0.088 45.322 45.100 0.224 0.000 0.650 427 G HN 1.404 nan 8.290 nan 0.000 0.527 428 G N 0.735 109.617 108.800 0.136 0.000 2.361 428 G HA2 0.466 4.426 3.960 -0.000 0.000 0.260 428 G HA3 0.466 4.426 3.960 -0.000 0.000 0.260 428 G C 0.605 175.498 174.900 -0.013 0.000 1.261 428 G CA 0.261 45.354 45.100 -0.011 0.000 0.897 428 G HN 0.930 nan 8.290 nan 0.000 0.499 429 W N 1.869 123.047 121.300 -0.204 0.000 2.647 429 W HA 0.692 5.352 4.660 -0.000 0.000 0.353 429 W C -0.973 175.343 176.519 -0.338 0.000 1.080 429 W CA -1.656 55.383 57.345 -0.509 0.000 1.208 429 W CB 1.462 30.482 29.460 -0.734 0.000 1.396 429 W HN 0.449 nan 8.180 nan 0.000 0.573 430 N N 1.123 119.778 118.700 -0.074 0.000 2.478 430 N HA 0.321 5.061 4.740 -0.000 0.000 0.291 430 N C -1.810 173.735 175.510 0.058 0.000 1.090 430 N CA -0.484 52.532 53.050 -0.055 0.000 0.911 430 N CB 1.645 40.054 38.487 -0.130 0.000 1.546 430 N HN 0.459 nan 8.380 nan 0.000 0.500 431 I N 2.008 122.675 120.570 0.162 0.000 2.421 431 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 431 I C 0.540 176.679 176.117 0.037 0.000 1.089 431 I CA -0.274 61.108 61.300 0.136 0.000 1.354 431 I CB 0.388 38.506 38.000 0.195 0.000 1.413 431 I HN 0.553 nan 8.210 nan 0.000 0.513 432 E N 6.310 126.514 120.200 0.007 0.000 2.415 432 E HA -0.029 4.321 4.350 -0.000 0.000 0.263 432 E C 0.363 176.926 176.600 -0.061 0.000 0.995 432 E CA 0.537 56.905 56.400 -0.053 0.000 0.915 432 E CB 0.624 30.279 29.700 -0.074 0.000 0.951 432 E HN 0.355 nan 8.360 nan 0.000 0.449 433 E N 3.478 123.626 120.200 -0.087 0.000 2.489 433 E HA 0.041 4.391 4.350 -0.000 0.000 0.204 433 E C 0.141 176.680 176.600 -0.102 0.000 1.006 433 E CA 0.186 56.543 56.400 -0.072 0.000 0.936 433 E CB 0.449 30.117 29.700 -0.052 0.000 1.002 433 E HN 0.623 nan 8.360 nan 0.000 0.488 434 E N -0.020 120.063 120.200 -0.194 0.000 2.465 434 E HA 0.148 4.497 4.350 -0.000 0.000 0.191 434 E C 0.843 177.204 176.600 -0.398 0.000 1.053 434 E CA 0.329 56.569 56.400 -0.268 0.000 0.869 434 E CB 0.531 30.018 29.700 -0.355 0.000 0.977 434 E HN 0.301 nan 8.360 nan 0.000 0.483 435 G N 1.063 109.684 108.800 -0.300 0.000 2.279 435 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.223 435 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.223 435 G C -0.081 174.656 174.900 -0.273 0.000 1.015 435 G CA 0.402 45.330 45.100 -0.287 0.000 0.621 435 G HN 0.330 nan 8.290 nan 0.000 0.506 436 Y N -1.570 118.538 120.300 -0.320 0.000 2.670 436 Y HA 0.889 5.438 4.550 -0.000 0.000 0.334 436 Y C -0.598 175.249 175.900 -0.088 0.000 1.185 436 Y CA -1.088 56.904 58.100 -0.180 0.000 1.053 436 Y CB 1.071 39.389 38.460 -0.237 0.000 1.298 436 Y HN 0.486 nan 8.280 nan 0.000 0.459 437 Q N 1.182 121.094 119.800 0.187 0.000 2.687 437 Q HA 0.863 5.203 4.340 -0.000 0.000 0.295 437 Q C -2.069 174.029 176.000 0.164 0.000 0.920 437 Q CA -0.112 55.764 55.803 0.123 0.000 0.766 437 Q CB 2.410 31.177 28.738 0.049 0.000 1.467 437 Q HN 1.426 nan 8.270 nan 0.000 0.415 438 A N 0.397 123.296 122.820 0.131 0.000 2.612 438 A HA 0.874 5.193 4.320 -0.000 0.000 0.293 438 A C -1.715 175.929 177.584 0.101 0.000 1.075 438 A CA -0.123 51.987 52.037 0.121 0.000 0.680 438 A CB 1.708 20.780 19.000 0.120 0.000 1.279 438 A HN 0.856 nan 8.150 nan 0.000 0.411 439 V N -0.169 119.804 119.914 0.099 0.000 3.114 439 V HA 0.907 5.027 4.120 -0.000 0.000 0.308 439 V C 0.224 176.364 176.094 0.077 0.000 1.168 439 V CA 1.084 63.437 62.300 0.089 0.000 1.015 439 V CB 1.943 33.831 31.823 0.108 0.000 1.050 439 V HN 2.929 nan 8.190 nan 0.000 0.433 440 G N 2.875 111.713 108.800 0.064 0.000 2.541 440 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.686 440 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.686 440 G C 0.535 175.468 174.900 0.054 0.000 1.286 440 G CA 0.356 45.490 45.100 0.057 0.000 0.894 440 G HN 2.083 nan 8.290 nan 0.000 0.575 441 S N -1.200 114.534 115.700 0.055 0.000 2.493 441 S HA 0.182 4.651 4.470 -0.000 0.000 0.243 441 S C 1.914 176.582 174.600 0.112 0.000 0.991 441 S CA 1.825 60.064 58.200 0.065 0.000 0.957 441 S CB 0.104 63.342 63.200 0.062 0.000 0.756 441 S HN 2.164 nan 8.310 nan 0.000 0.521 442 G N 0.895 109.772 108.800 0.128 0.000 3.377 442 G HA2 0.245 4.205 3.960 -0.000 0.000 0.257 442 G HA3 0.245 4.205 3.960 -0.000 0.000 0.257 442 G C 1.159 176.156 174.900 0.161 0.000 1.038 442 G CA 0.293 45.533 45.100 0.232 0.000 0.809 442 G HN 0.607 nan 8.290 nan 0.000 0.526 443 S N 0.406 116.150 115.700 0.074 0.000 2.419 443 S HA -0.080 4.389 4.470 -0.000 0.000 0.235 443 S C 2.154 176.756 174.600 0.003 0.000 1.019 443 S CA 0.721 58.953 58.200 0.053 0.000 0.982 443 S CB -0.175 63.053 63.200 0.047 0.000 0.789 443 S HN 0.101 nan 8.310 nan 0.000 0.490 444 L N 0.566 121.714 121.223 -0.124 0.000 2.027 444 L HA 0.190 4.529 4.340 -0.000 0.000 0.206 444 L C 2.239 179.004 176.870 -0.176 0.000 1.074 444 L CA 1.486 56.191 54.840 -0.224 0.000 0.745 444 L CB -1.175 40.615 42.059 -0.449 0.000 0.898 444 L HN 0.264 nan 8.230 nan 0.000 0.433 445 F N -0.636 119.331 119.950 0.028 0.000 2.171 445 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 445 F C 2.448 178.263 175.800 0.024 0.000 1.090 445 F CA 1.066 59.078 58.000 0.021 0.000 1.293 445 F CB -1.335 37.672 39.000 0.010 0.000 1.013 445 F HN 0.086 nan 8.300 nan 0.000 0.486 446 A N -0.100 122.832 122.820 0.187 0.000 1.897 446 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 446 A C 2.244 179.866 177.584 0.063 0.000 1.181 446 A CA 1.318 53.425 52.037 0.118 0.000 0.620 446 A CB -0.554 18.513 19.000 0.111 0.000 0.821 446 A HN 0.287 nan 8.150 nan 0.000 0.443 447 K N -0.098 120.349 120.400 0.078 0.000 2.097 447 K HA -0.053 4.266 4.320 -0.000 0.000 0.205 447 K C 2.199 178.836 176.600 0.061 0.000 1.050 447 K CA 1.425 57.777 56.287 0.108 0.000 0.938 447 K CB -0.128 32.469 32.500 0.161 0.000 0.718 447 K HN 0.414 nan 8.250 nan 0.000 0.442 448 S N 0.229 115.963 115.700 0.057 0.000 2.428 448 S HA -0.092 4.378 4.470 -0.000 0.000 0.230 448 S C 1.911 176.530 174.600 0.032 0.000 1.014 448 S CA 1.002 59.235 58.200 0.054 0.000 0.957 448 S CB 0.000 63.238 63.200 0.064 0.000 0.784 448 S HN 0.285 nan 8.310 nan 0.000 0.499 449 S N 1.364 117.080 115.700 0.027 0.000 2.362 449 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 449 S C 1.898 176.458 174.600 -0.066 0.000 1.032 449 S CA 0.776 58.986 58.200 0.015 0.000 0.973 449 S CB -0.276 62.955 63.200 0.051 0.000 0.849 449 S HN 0.423 nan 8.310 nan 0.000 0.465 450 M N 1.127 120.616 119.600 -0.186 0.000 2.213 450 M HA -0.084 4.395 4.480 -0.000 0.000 0.263 450 M C 2.306 178.314 176.300 -0.487 0.000 1.062 450 M CA 1.366 56.416 55.300 -0.416 0.000 1.105 450 M CB -0.356 31.776 32.600 -0.780 0.000 1.385 450 M HN 0.322 nan 8.290 nan 0.000 0.417 451 K N 0.656 120.852 120.400 -0.340 0.000 2.063 451 K HA -0.181 4.138 4.320 -0.000 0.000 0.208 451 K C 1.723 178.343 176.600 0.033 0.000 1.048 451 K CA 1.265 57.534 56.287 -0.030 0.000 0.928 451 K CB 0.145 32.710 32.500 0.110 0.000 0.713 451 K HN 0.135 nan 8.250 nan 0.000 0.442 452 K N 0.253 120.658 120.400 0.008 0.000 2.365 452 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 452 K C 1.782 178.402 176.600 0.033 0.000 1.042 452 K CA 0.589 56.896 56.287 0.034 0.000 0.987 452 K CB 0.328 32.846 32.500 0.030 0.000 0.779 452 K HN 0.271 nan 8.250 nan 0.000 0.484 453 L N -1.125 120.108 121.223 0.016 0.000 2.609 453 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 453 L C 1.910 178.818 176.870 0.064 0.000 1.087 453 L CA -0.058 54.798 54.840 0.026 0.000 0.874 453 L CB -0.200 41.864 42.059 0.009 0.000 1.114 453 L HN -0.049 nan 8.230 nan 0.000 0.488 454 Y N 1.852 122.112 120.300 -0.067 0.000 2.241 454 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 454 Y C 2.786 178.711 175.900 0.042 0.000 1.166 454 Y CA 1.452 59.547 58.100 -0.008 0.000 1.203 454 Y CB -0.203 38.286 38.460 0.049 0.000 0.977 454 Y HN 0.285 nan 8.280 nan 0.000 0.529 455 S N -0.935 114.759 115.700 -0.011 0.000 2.507 455 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 455 S C 1.513 176.046 174.600 -0.112 0.000 0.988 455 S CA 1.055 59.204 58.200 -0.084 0.000 0.944 455 S CB -0.434 62.769 63.200 0.005 0.000 0.762 455 S HN 0.675 nan 8.310 nan 0.000 0.526 456 Q N 0.518 120.263 119.800 -0.092 0.000 2.451 456 Q HA 0.210 4.550 4.340 -0.000 0.000 0.206 456 Q C -0.314 175.626 176.000 -0.100 0.000 0.947 456 Q CA 0.137 55.896 55.803 -0.073 0.000 0.937 456 Q CB 0.201 28.915 28.738 -0.040 0.000 1.025 456 Q HN 0.401 nan 8.270 nan 0.000 0.511 457 V N 2.328 122.135 119.914 -0.179 0.000 2.370 457 V HA -0.005 4.114 4.120 -0.000 0.000 0.257 457 V C 1.217 177.235 176.094 -0.127 0.000 1.064 457 V CA 0.800 63.008 62.300 -0.153 0.000 0.975 457 V CB 0.597 32.304 31.823 -0.193 0.000 1.067 457 V HN 0.374 nan 8.190 nan 0.000 0.485 458 T N -0.053 114.463 114.554 -0.062 0.000 2.990 458 T HA 0.223 4.572 4.350 -0.000 0.000 0.249 458 T C 0.249 174.961 174.700 0.019 0.000 1.039 458 T CA 0.457 62.541 62.100 -0.027 0.000 1.036 458 T CB 0.276 69.125 68.868 -0.031 0.000 0.994 458 T HN 0.692 nan 8.240 nan 0.000 0.489 459 D N -1.194 119.199 120.400 -0.012 0.000 2.768 459 D HA 0.483 5.122 4.640 -0.000 0.000 0.327 459 D C 1.344 177.413 176.300 -0.384 0.000 1.302 459 D CA -0.293 53.675 54.000 -0.054 0.000 0.897 459 D CB 0.304 41.065 40.800 -0.065 0.000 1.420 459 D HN -0.050 nan 8.370 nan 0.000 0.494 460 G N -0.604 107.687 108.800 -0.848 0.000 2.440 460 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 460 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 460 G C 1.064 175.659 174.900 -0.509 0.000 1.154 460 G CA 1.478 45.812 45.100 -1.276 0.000 0.767 460 G HN 0.636 nan 8.290 nan 0.000 0.552 461 D N 0.422 120.644 120.400 -0.296 0.000 2.117 461 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 461 D C 2.811 179.035 176.300 -0.128 0.000 0.982 461 D CA 1.657 55.555 54.000 -0.170 0.000 0.828 461 D CB -0.100 40.628 40.800 -0.120 0.000 0.967 461 D HN 0.371 nan 8.370 nan 0.000 0.464 462 S N -1.079 114.549 115.700 -0.121 0.000 2.428 462 S HA 0.028 4.497 4.470 -0.000 0.000 0.230 462 S C 2.260 176.828 174.600 -0.053 0.000 1.014 462 S CA 0.790 58.944 58.200 -0.075 0.000 0.957 462 S CB -0.709 62.453 63.200 -0.065 0.000 0.784 462 S HN 0.284 nan 8.310 nan 0.000 0.499 463 G N 2.237 110.993 108.800 -0.074 0.000 2.421 463 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 463 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 463 G C 1.352 176.272 174.900 0.033 0.000 1.171 463 G CA 1.033 46.148 45.100 0.025 0.000 0.775 463 G HN 0.470 nan 8.290 nan 0.000 0.543 464 L N 0.654 121.859 121.223 -0.029 0.000 2.046 464 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 464 L C 2.730 179.601 176.870 0.002 0.000 1.077 464 L CA 2.279 57.116 54.840 -0.006 0.000 0.747 464 L CB -0.549 41.485 42.059 -0.042 0.000 0.896 464 L HN 0.254 nan 8.230 nan 0.000 0.432 465 R N -1.088 119.400 120.500 -0.020 0.000 2.081 465 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 465 R C 2.051 178.354 176.300 0.006 0.000 1.131 465 R CA 1.809 57.898 56.100 -0.017 0.000 0.960 465 R CB -0.276 30.003 30.300 -0.035 0.000 0.856 465 R HN 0.364 nan 8.270 nan 0.000 0.436 466 V N 1.065 120.991 119.914 0.020 0.000 2.427 466 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 466 V C 2.492 178.619 176.094 0.055 0.000 1.051 466 V CA 1.761 64.084 62.300 0.038 0.000 1.048 466 V CB -0.554 31.306 31.823 0.061 0.000 0.666 466 V HN 0.533 nan 8.190 nan 0.000 0.456 467 A N -0.089 122.773 122.820 0.071 0.000 1.883 467 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 467 A C 2.377 180.010 177.584 0.082 0.000 1.186 467 A CA 2.224 54.312 52.037 0.084 0.000 0.624 467 A CB -0.737 18.320 19.000 0.096 0.000 0.822 467 A HN 0.338 nan 8.150 nan 0.000 0.444 468 V N -0.092 119.865 119.914 0.071 0.000 2.407 468 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 468 V C 2.483 178.643 176.094 0.109 0.000 1.055 468 V CA 2.281 64.633 62.300 0.087 0.000 1.049 468 V CB -0.688 31.171 31.823 0.060 0.000 0.662 468 V HN 0.774 nan 8.190 nan 0.000 0.455 469 E N 0.180 120.424 120.200 0.074 0.000 2.106 469 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 469 E C 2.238 178.921 176.600 0.138 0.000 0.984 469 E CA 1.118 57.571 56.400 0.088 0.000 0.806 469 E CB -0.197 29.520 29.700 0.030 0.000 0.750 469 E HN 0.572 nan 8.360 nan 0.000 0.458 470 A N 0.927 123.806 122.820 0.098 0.000 1.902 470 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 470 A C 2.155 179.809 177.584 0.116 0.000 1.181 470 A CA 1.040 53.132 52.037 0.091 0.000 0.623 470 A CB -0.621 18.412 19.000 0.055 0.000 0.818 470 A HN 0.304 nan 8.150 nan 0.000 0.443 471 L N -2.243 119.054 121.223 0.123 0.000 2.083 471 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 471 L C 2.573 179.512 176.870 0.116 0.000 1.083 471 L CA 1.654 56.562 54.840 0.113 0.000 0.752 471 L CB -0.596 41.530 42.059 0.112 0.000 0.899 471 L HN 0.592 nan 8.230 nan 0.000 0.433 472 Y N 1.005 121.327 120.300 0.036 0.000 2.181 472 Y HA -0.282 4.267 4.550 -0.000 0.000 0.288 472 Y C 2.357 178.261 175.900 0.007 0.000 1.146 472 Y CA 1.715 59.829 58.100 0.023 0.000 1.164 472 Y CB -0.093 38.383 38.460 0.027 0.000 0.982 472 Y HN 0.198 nan 8.280 nan 0.000 0.515 473 D N -0.201 120.281 120.400 0.137 0.000 2.178 473 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 473 D C 2.205 178.483 176.300 -0.035 0.000 0.974 473 D CA 1.198 55.227 54.000 0.048 0.000 0.841 473 D CB -0.294 40.574 40.800 0.113 0.000 0.953 473 D HN 0.490 nan 8.370 nan 0.000 0.478 474 A N 1.150 123.984 122.820 0.023 0.000 1.873 474 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 474 A C 2.318 179.846 177.584 -0.094 0.000 1.186 474 A CA 1.963 54.028 52.037 0.047 0.000 0.616 474 A CB -0.608 18.458 19.000 0.109 0.000 0.823 474 A HN 0.221 nan 8.150 nan 0.000 0.442 475 A N -0.476 122.266 122.820 -0.130 0.000 2.015 475 A HA -0.149 4.170 4.320 -0.000 0.000 0.219 475 A C 1.791 179.213 177.584 -0.269 0.000 1.163 475 A CA 1.942 53.869 52.037 -0.184 0.000 0.646 475 A CB -0.549 18.335 19.000 -0.193 0.000 0.806 475 A HN 0.461 nan 8.150 nan 0.000 0.448 476 D N -0.414 119.780 120.400 -0.343 0.000 2.219 476 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 476 D C 0.921 177.025 176.300 -0.327 0.000 0.970 476 D CA 1.223 55.022 54.000 -0.335 0.000 0.851 476 D CB 0.015 40.633 40.800 -0.305 0.000 0.943 476 D HN 0.421 nan 8.370 nan 0.000 0.488 477 D N -1.019 119.101 120.400 -0.466 0.000 2.473 477 D HA 0.017 4.657 4.640 -0.000 0.000 0.230 477 D C -0.333 175.624 176.300 -0.573 0.000 1.097 477 D CA 0.028 53.601 54.000 -0.712 0.000 0.861 477 D CB 0.581 40.481 40.800 -1.500 0.000 1.114 477 D HN 0.138 nan 8.370 nan 0.000 0.500 478 D N 0.321 120.517 120.400 -0.341 0.000 2.441 478 D HA 0.068 4.708 4.640 -0.000 0.000 0.231 478 D C 1.263 177.521 176.300 -0.070 0.000 1.073 478 D CA -0.333 53.615 54.000 -0.087 0.000 0.850 478 D CB 1.322 42.175 40.800 0.089 0.000 1.062 478 D HN -0.181 nan 8.370 nan 0.000 0.524 479 S N 2.604 118.271 115.700 -0.055 0.000 2.469 479 S HA -0.150 4.319 4.470 -0.000 0.000 0.238 479 S C 1.721 176.303 174.600 -0.029 0.000 0.998 479 S CA 0.710 58.880 58.200 -0.049 0.000 0.957 479 S CB -0.151 63.026 63.200 -0.038 0.000 0.764 479 S HN 0.436 nan 8.310 nan 0.000 0.514 480 A N 0.493 123.309 122.820 -0.007 0.000 2.251 480 A HA 0.363 4.683 4.320 -0.000 0.000 0.209 480 A C 0.834 178.419 177.584 0.001 0.000 1.187 480 A CA 0.174 52.212 52.037 0.001 0.000 0.823 480 A CB -0.209 18.802 19.000 0.017 0.000 0.846 480 A HN 0.442 nan 8.150 nan 0.000 0.486 481 T N 0.204 114.753 114.554 -0.009 0.000 2.797 481 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 481 T C 0.254 174.932 174.700 -0.036 0.000 0.991 481 T CA -0.043 62.052 62.100 -0.008 0.000 0.979 481 T CB 1.576 70.449 68.868 0.009 0.000 0.943 481 T HN 0.307 nan 8.240 nan 0.000 0.444 482 G N 1.508 110.289 108.800 -0.031 0.000 2.338 482 G HA2 0.551 4.511 3.960 -0.000 0.000 0.298 482 G HA3 0.551 4.511 3.960 -0.000 0.000 0.298 482 G C 0.454 175.322 174.900 -0.054 0.000 1.140 482 G CA -0.569 44.502 45.100 -0.049 0.000 0.860 482 G HN 0.861 nan 8.290 nan 0.000 0.470 483 G N 1.714 110.464 108.800 -0.084 0.000 2.588 483 G HA2 0.548 4.508 3.960 -0.000 0.000 0.281 483 G HA3 0.548 4.508 3.960 -0.000 0.000 0.281 483 G C -2.398 172.479 174.900 -0.039 0.000 1.236 483 G CA -1.043 44.012 45.100 -0.076 0.000 0.969 483 G HN 0.525 nan 8.290 nan 0.000 0.504 484 P HA 0.123 nan 4.420 nan 0.000 0.267 484 P C -0.816 176.356 177.300 -0.214 0.000 1.205 484 P CA 0.024 63.080 63.100 -0.072 0.000 0.765 484 P CB 0.784 32.604 31.700 0.200 0.000 0.828 485 D N 3.431 123.566 120.400 -0.443 0.000 2.467 485 D HA 0.091 4.730 4.640 -0.000 0.000 0.220 485 D C 0.656 176.732 176.300 -0.373 0.000 1.103 485 D CA -0.314 53.498 54.000 -0.312 0.000 0.886 485 D CB 0.524 41.176 40.800 -0.247 0.000 1.025 485 D HN -0.009 nan 8.370 nan 0.000 0.514 486 L N 3.862 124.979 121.223 -0.177 0.000 2.156 486 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 486 L C 2.419 179.272 176.870 -0.028 0.000 1.095 486 L CA 0.817 55.628 54.840 -0.049 0.000 0.770 486 L CB -0.536 41.552 42.059 0.048 0.000 0.914 486 L HN 0.338 nan 8.230 nan 0.000 0.439 487 V N -0.447 119.440 119.914 -0.046 0.000 2.295 487 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 487 V C 2.375 178.449 176.094 -0.033 0.000 1.049 487 V CA 1.692 63.975 62.300 -0.027 0.000 1.024 487 V CB -0.465 31.341 31.823 -0.029 0.000 0.648 487 V HN 0.423 nan 8.190 nan 0.000 0.447 488 R N -0.304 120.155 120.500 -0.068 0.000 2.312 488 R HA 0.268 4.608 4.340 -0.000 0.000 0.205 488 R C 1.471 177.735 176.300 -0.061 0.000 0.904 488 R CA 0.622 56.686 56.100 -0.060 0.000 1.052 488 R CB 0.276 30.532 30.300 -0.073 0.000 1.014 488 R HN 0.561 nan 8.270 nan 0.000 0.503 489 G N 2.138 110.880 108.800 -0.096 0.000 2.246 489 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.273 489 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.273 489 G C -0.019 174.802 174.900 -0.131 0.000 1.055 489 G CA 0.023 45.120 45.100 -0.004 0.000 0.851 489 G HN 0.247 nan 8.290 nan 0.000 0.500 490 I N -0.432 119.862 120.570 -0.459 0.000 2.377 490 I HA 0.708 4.878 4.170 -0.000 0.000 0.293 490 I C 0.044 175.758 176.117 -0.671 0.000 0.987 490 I CA -0.907 60.197 61.300 -0.327 0.000 1.185 490 I CB 1.096 38.985 38.000 -0.185 0.000 1.341 490 I HN -0.009 nan 8.210 nan 0.000 0.455 491 F N 5.277 125.234 119.950 0.011 0.000 2.620 491 F HA 0.560 5.086 4.527 -0.000 0.000 0.320 491 F C -2.306 173.503 175.800 0.015 0.000 1.069 491 F CA -2.446 55.565 58.000 0.018 0.000 0.953 491 F CB 1.047 40.057 39.000 0.017 0.000 1.322 491 F HN 0.191 nan 8.300 nan 0.000 0.479 492 P HA 0.115 nan 4.420 nan 0.000 0.268 492 P C -0.468 176.898 177.300 0.111 0.000 1.208 492 P CA -0.091 63.084 63.100 0.125 0.000 0.777 492 P CB 0.418 32.195 31.700 0.128 0.000 0.875 493 T N -1.207 113.385 114.554 0.063 0.000 2.944 493 T HA 0.835 5.185 4.350 -0.000 0.000 0.284 493 T C -0.575 174.149 174.700 0.040 0.000 1.010 493 T CA -0.782 61.343 62.100 0.041 0.000 1.025 493 T CB 1.531 70.400 68.868 0.001 0.000 1.079 493 T HN 0.479 nan 8.240 nan 0.000 0.516 494 A N 0.558 123.399 122.820 0.035 0.000 2.604 494 A HA 0.708 5.027 4.320 -0.000 0.000 0.295 494 A C -1.379 176.233 177.584 0.046 0.000 1.067 494 A CA -0.803 51.263 52.037 0.047 0.000 0.683 494 A CB 1.663 20.694 19.000 0.052 0.000 1.281 494 A HN 0.931 nan 8.150 nan 0.000 0.407 495 V N 2.014 121.969 119.914 0.068 0.000 2.588 495 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 495 V C -0.610 175.546 176.094 0.104 0.000 1.042 495 V CA -0.280 62.065 62.300 0.074 0.000 0.877 495 V CB 1.700 33.573 31.823 0.083 0.000 0.996 495 V HN 0.743 nan 8.190 nan 0.000 0.425 496 I N 5.393 126.023 120.570 0.100 0.000 2.441 496 I HA 0.575 4.744 4.170 -0.000 0.000 0.295 496 I C -0.831 175.369 176.117 0.139 0.000 0.994 496 I CA -0.578 60.813 61.300 0.153 0.000 1.144 496 I CB 1.957 40.036 38.000 0.131 0.000 1.314 496 I HN 0.426 nan 8.210 nan 0.000 0.445 497 I N 4.989 125.665 120.570 0.177 0.000 2.533 497 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 497 I C -1.188 174.986 176.117 0.094 0.000 1.056 497 I CA -0.548 60.826 61.300 0.124 0.000 1.057 497 I CB 1.991 40.093 38.000 0.171 0.000 1.240 497 I HN 0.571 nan 8.210 nan 0.000 0.423 498 D N 4.344 124.709 120.400 -0.059 0.000 2.867 498 D HA 0.441 5.080 4.640 -0.000 0.000 0.308 498 D C 0.770 176.575 176.300 -0.824 0.000 1.202 498 D CA -0.488 53.315 54.000 -0.327 0.000 1.035 498 D CB 0.746 41.498 40.800 -0.080 0.000 1.427 498 D HN 0.381 nan 8.370 nan 0.000 0.570 499 A N -0.608 121.619 122.820 -0.989 0.000 2.076 499 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 499 A C 1.167 178.668 177.584 -0.138 0.000 1.160 499 A CA 1.702 53.305 52.037 -0.723 0.000 0.653 499 A CB -0.764 18.062 19.000 -0.289 0.000 0.801 499 A HN 0.512 nan 8.150 nan 0.000 0.455 500 D N -0.840 119.496 120.400 -0.107 0.000 2.340 500 D HA 0.360 5.000 4.640 -0.000 0.000 0.220 500 D C 1.049 177.290 176.300 -0.098 0.000 1.039 500 D CA 1.243 55.223 54.000 -0.034 0.000 0.866 500 D CB 0.166 40.941 40.800 -0.042 0.000 0.913 500 D HN 0.618 nan 8.370 nan 0.000 0.523 501 G N 0.398 109.101 108.800 -0.161 0.000 2.525 501 G HA2 0.131 4.091 3.960 -0.000 0.000 0.685 501 G HA3 0.131 4.091 3.960 -0.000 0.000 0.685 501 G C -0.702 174.062 174.900 -0.227 0.000 1.290 501 G CA -0.518 44.283 45.100 -0.498 0.000 0.915 501 G HN 0.319 nan 8.290 nan 0.000 0.548 502 A N -0.863 121.826 122.820 -0.218 0.000 2.328 502 A HA 0.772 5.091 4.320 -0.000 0.000 0.284 502 A C 0.167 177.725 177.584 -0.044 0.000 1.160 502 A CA 0.091 52.092 52.037 -0.060 0.000 0.818 502 A CB 1.167 20.159 19.000 -0.015 0.000 1.087 502 A HN 1.923 nan 8.150 nan 0.000 0.504 503 V N 3.050 122.963 119.914 -0.003 0.000 2.760 503 V HA 0.249 4.369 4.120 -0.000 0.000 0.309 503 V C -0.752 175.352 176.094 0.016 0.000 1.077 503 V CA -0.956 61.343 62.300 -0.002 0.000 0.910 503 V CB 2.138 33.956 31.823 -0.007 0.000 1.008 503 V HN 0.943 nan 8.190 nan 0.000 0.424 504 D N 2.352 122.759 120.400 0.011 0.000 2.389 504 D HA 0.250 4.890 4.640 -0.000 0.000 0.247 504 D C -0.138 176.168 176.300 0.010 0.000 1.128 504 D CA 0.157 54.166 54.000 0.014 0.000 0.884 504 D CB 2.071 42.877 40.800 0.010 0.000 1.194 504 D HN 0.222 nan 8.370 nan 0.000 0.441 505 V N 4.687 124.609 119.914 0.013 0.000 2.614 505 V HA 0.137 4.257 4.120 -0.000 0.000 0.291 505 V C -1.856 174.235 176.094 -0.005 0.000 1.049 505 V CA -1.289 61.012 62.300 0.003 0.000 1.038 505 V CB 0.890 32.717 31.823 0.006 0.000 0.980 505 V HN 0.421 nan 8.190 nan 0.000 0.481 506 P HA 0.082 nan 4.420 nan 0.000 0.267 506 P C 0.877 178.158 177.300 -0.032 0.000 1.205 506 P CA -0.029 63.058 63.100 -0.021 0.000 0.765 506 P CB 0.593 32.276 31.700 -0.028 0.000 0.828 507 E N 2.580 122.768 120.200 -0.019 0.000 2.097 507 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 507 E C 1.532 178.059 176.600 -0.121 0.000 1.000 507 E CA 2.034 58.418 56.400 -0.027 0.000 0.804 507 E CB -0.133 29.585 29.700 0.030 0.000 0.740 507 E HN 0.522 nan 8.360 nan 0.000 0.454 508 S N 0.286 115.923 115.700 -0.105 0.000 2.400 508 S HA -0.209 4.261 4.470 -0.000 0.000 0.232 508 S C 1.995 176.493 174.600 -0.170 0.000 1.025 508 S CA 1.198 59.311 58.200 -0.145 0.000 0.993 508 S CB -0.315 62.833 63.200 -0.087 0.000 0.808 508 S HN 0.130 nan 8.310 nan 0.000 0.478 509 R N 1.738 122.162 120.500 -0.126 0.000 2.066 509 R HA 0.221 4.561 4.340 -0.000 0.000 0.232 509 R C 2.055 178.267 176.300 -0.147 0.000 1.131 509 R CA 1.595 57.627 56.100 -0.115 0.000 0.955 509 R CB -1.287 28.967 30.300 -0.078 0.000 0.851 509 R HN 0.591 nan 8.270 nan 0.000 0.432 510 I N 0.492 120.970 120.570 -0.153 0.000 2.226 510 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 510 I C 2.286 178.209 176.117 -0.324 0.000 1.100 510 I CA 1.486 62.694 61.300 -0.154 0.000 1.374 510 I CB -0.412 37.549 38.000 -0.065 0.000 1.057 510 I HN 0.230 nan 8.210 nan 0.000 0.413 511 A N 0.081 122.514 122.820 -0.645 0.000 1.933 511 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 511 A C 2.235 179.533 177.584 -0.476 0.000 1.175 511 A CA 1.689 53.047 52.037 -1.131 0.000 0.628 511 A CB -0.539 17.655 19.000 -1.344 0.000 0.814 511 A HN 0.439 nan 8.150 nan 0.000 0.444 512 E N -0.737 119.285 120.200 -0.297 0.000 2.031 512 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 512 E C 1.872 178.392 176.600 -0.133 0.000 0.994 512 E CA 1.093 57.390 56.400 -0.171 0.000 0.800 512 E CB -0.200 29.423 29.700 -0.129 0.000 0.752 512 E HN 0.393 nan 8.360 nan 0.000 0.447 513 L N 0.725 121.872 121.223 -0.127 0.000 2.012 513 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 513 L C 2.320 179.140 176.870 -0.084 0.000 1.073 513 L CA 2.031 56.816 54.840 -0.091 0.000 0.748 513 L CB -1.256 40.759 42.059 -0.073 0.000 0.891 513 L HN 0.111 nan 8.230 nan 0.000 0.431 514 A N -0.908 121.870 122.820 -0.070 0.000 1.902 514 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 514 A C 2.437 180.005 177.584 -0.027 0.000 1.181 514 A CA 1.508 53.544 52.037 -0.001 0.000 0.623 514 A CB -0.425 18.690 19.000 0.191 0.000 0.818 514 A HN 0.393 nan 8.150 nan 0.000 0.443 515 R N -0.630 119.852 120.500 -0.030 0.000 2.115 515 R HA -0.019 4.321 4.340 -0.000 0.000 0.230 515 R C 2.452 178.717 176.300 -0.058 0.000 1.111 515 R CA 1.043 57.131 56.100 -0.019 0.000 0.976 515 R CB -0.407 29.882 30.300 -0.018 0.000 0.870 515 R HN 0.516 nan 8.270 nan 0.000 0.445 516 A N 1.382 124.156 122.820 -0.075 0.000 1.898 516 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 516 A C 2.137 179.657 177.584 -0.107 0.000 1.181 516 A CA 1.089 53.080 52.037 -0.077 0.000 0.620 516 A CB -0.424 18.533 19.000 -0.071 0.000 0.819 516 A HN 0.149 nan 8.150 nan 0.000 0.442 517 I N -0.208 120.270 120.570 -0.154 0.000 2.163 517 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 517 I C 2.288 178.221 176.117 -0.306 0.000 1.085 517 I CA 1.501 62.653 61.300 -0.247 0.000 1.347 517 I CB -0.273 37.516 38.000 -0.352 0.000 1.044 517 I HN 0.320 nan 8.210 nan 0.000 0.408 518 I N 0.087 120.484 120.570 -0.289 0.000 2.315 518 I HA -0.275 3.894 4.170 -0.000 0.000 0.248 518 I C 2.547 178.614 176.117 -0.083 0.000 1.117 518 I CA 1.341 62.528 61.300 -0.189 0.000 1.404 518 I CB -0.361 37.602 38.000 -0.061 0.000 1.071 518 I HN 0.273 nan 8.210 nan 0.000 0.419 519 E N 0.340 120.499 120.200 -0.068 0.000 2.072 519 E HA -0.235 4.114 4.350 -0.000 0.000 0.191 519 E C 2.312 178.886 176.600 -0.043 0.000 0.985 519 E CA 1.392 57.768 56.400 -0.040 0.000 0.801 519 E CB 0.043 29.722 29.700 -0.036 0.000 0.750 519 E HN 0.305 nan 8.360 nan 0.000 0.452 520 S N 0.278 115.940 115.700 -0.063 0.000 2.359 520 S HA -0.152 4.317 4.470 -0.000 0.000 0.224 520 S C 1.824 176.399 174.600 -0.041 0.000 1.035 520 S CA 1.050 59.218 58.200 -0.054 0.000 1.018 520 S CB -0.135 63.022 63.200 -0.072 0.000 0.876 520 S HN 0.215 nan 8.310 nan 0.000 0.448 521 R N 1.088 121.558 120.500 -0.051 0.000 2.307 521 R HA 0.263 4.603 4.340 -0.000 0.000 0.199 521 R C 0.977 177.281 176.300 0.007 0.000 1.000 521 R CA 0.083 56.177 56.100 -0.011 0.000 1.023 521 R CB -0.691 29.620 30.300 0.018 0.000 0.908 521 R HN 0.280 nan 8.270 nan 0.000 0.473 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.204 58.200 0.007 0.000 1.107 522 S CB 0.000 63.204 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517