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_2 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 0.000 174.734 174.700 0.057 0.000 1.109 301 T CA 0.000 62.124 62.100 0.040 0.000 1.349 301 T CB 0.000 68.891 68.868 0.038 0.000 0.612 302 T N 2.836 117.426 114.554 0.060 0.000 3.071 302 T HA 0.655 5.005 4.350 -0.001 0.000 0.311 302 T C -0.908 173.837 174.700 0.076 0.000 1.042 302 T CA -0.531 61.614 62.100 0.075 0.000 1.028 302 T CB 0.810 69.731 68.868 0.088 0.000 1.068 302 T HN 0.501 nan 8.240 nan 0.000 0.451 303 I N 3.283 123.904 120.570 0.085 0.000 2.498 303 I HA 0.648 4.817 4.170 -0.001 0.000 0.290 303 I C -0.220 175.960 176.117 0.105 0.000 1.032 303 I CA -1.270 60.085 61.300 0.092 0.000 1.073 303 I CB 1.996 40.053 38.000 0.096 0.000 1.251 303 I HN 0.434 nan 8.210 nan 0.000 0.426 304 V N 2.569 122.548 119.914 0.109 0.000 2.960 304 V HA 1.029 5.149 4.120 -0.001 0.000 0.315 304 V C -0.413 175.762 176.094 0.135 0.000 1.087 304 V CA -0.596 61.778 62.300 0.122 0.000 0.982 304 V CB 1.765 33.657 31.823 0.114 0.000 1.039 304 V HN 0.833 nan 8.190 nan 0.000 0.437 305 A N 3.577 126.488 122.820 0.151 0.000 2.486 305 A HA 0.977 5.296 4.320 -0.001 0.000 0.300 305 A C -1.129 176.564 177.584 0.180 0.000 1.048 305 A CA -0.565 51.568 52.037 0.160 0.000 0.696 305 A CB 1.668 20.760 19.000 0.154 0.000 1.278 305 A HN 2.154 nan 8.150 nan 0.000 0.405 306 L N -1.277 120.066 121.223 0.200 0.000 2.540 306 L HA 0.806 5.145 4.340 -0.001 0.000 0.256 306 L C -0.765 176.256 176.870 0.253 0.000 1.001 306 L CA -0.828 54.158 54.840 0.243 0.000 0.843 306 L CB 1.377 43.627 42.059 0.319 0.000 1.436 306 L HN 0.531 nan 8.230 nan 0.000 0.410 307 K N 0.566 121.136 120.400 0.283 0.000 2.118 307 K HA 0.754 5.074 4.320 -0.001 0.000 0.254 307 K C -1.573 175.215 176.600 0.313 0.000 0.961 307 K CA -0.637 55.763 56.287 0.189 0.000 0.876 307 K CB 1.803 34.374 32.500 0.119 0.000 1.077 307 K HN 0.740 nan 8.250 nan 0.000 0.440 308 Y N -1.768 118.630 120.300 0.164 0.000 2.615 308 Y HA 0.510 5.059 4.550 -0.001 0.000 0.341 308 Y C -3.070 172.880 175.900 0.084 0.000 1.089 308 Y CA -3.615 54.545 58.100 0.100 0.000 1.049 308 Y CB 0.332 38.838 38.460 0.076 0.000 1.296 308 Y HN 0.365 nan 8.280 nan 0.000 0.470 309 P HA 0.226 nan 4.420 nan 0.000 0.262 309 P C 0.696 178.091 177.300 0.159 0.000 1.199 309 P CA 2.179 65.365 63.100 0.144 0.000 0.763 309 P CB 0.696 32.483 31.700 0.144 0.000 0.790 310 G N 1.961 110.785 108.800 0.041 0.000 2.179 310 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.260 310 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.260 310 G C 0.390 175.276 174.900 -0.023 0.000 0.977 310 G CA -0.170 44.987 45.100 0.095 0.000 0.641 310 G HN 0.979 nan 8.290 nan 0.000 0.533 311 G N -2.269 106.195 108.800 -0.560 0.000 2.428 311 G HA2 0.743 4.702 3.960 -0.001 0.000 0.304 311 G HA3 0.743 4.702 3.960 -0.001 0.000 0.304 311 G C -0.889 173.577 174.900 -0.724 0.000 1.303 311 G CA 0.512 45.249 45.100 -0.605 0.000 0.825 311 G HN 1.754 nan 8.290 nan 0.000 0.484 312 V N -2.667 117.111 119.914 -0.227 0.000 2.876 312 V HA 0.908 5.027 4.120 -0.001 0.000 0.312 312 V C -0.641 175.588 176.094 0.226 0.000 1.085 312 V CA -1.058 61.256 62.300 0.024 0.000 0.945 312 V CB 1.233 33.101 31.823 0.075 0.000 1.017 312 V HN 1.628 nan 8.190 nan 0.000 0.428 313 V N 5.066 125.140 119.914 0.268 0.000 2.735 313 V HA 0.814 4.933 4.120 -0.001 0.000 0.310 313 V C -0.694 175.510 176.094 0.183 0.000 1.061 313 V CA -0.627 61.815 62.300 0.236 0.000 0.913 313 V CB 1.902 33.870 31.823 0.242 0.000 1.005 313 V HN 1.189 nan 8.190 nan 0.000 0.428 314 M N 6.204 125.895 119.600 0.151 0.000 2.393 314 M HA 0.890 5.369 4.480 -0.001 0.000 0.299 314 M C -1.087 175.279 176.300 0.110 0.000 1.103 314 M CA -0.362 55.020 55.300 0.136 0.000 0.910 314 M CB 1.905 34.590 32.600 0.141 0.000 1.659 314 M HN 0.973 nan 8.290 nan 0.000 0.445 315 A N 2.849 125.730 122.820 0.103 0.000 2.515 315 A HA 0.949 5.269 4.320 -0.001 0.000 0.298 315 A C -0.930 176.701 177.584 0.078 0.000 1.059 315 A CA -0.432 51.655 52.037 0.084 0.000 0.698 315 A CB 1.862 20.914 19.000 0.087 0.000 1.289 315 A HN 0.973 nan 8.150 nan 0.000 0.404 316 G N 0.618 109.455 108.800 0.060 0.000 2.619 316 G HA2 0.606 4.565 3.960 -0.001 0.000 0.296 316 G HA3 0.606 4.565 3.960 -0.001 0.000 0.296 316 G C -0.999 173.929 174.900 0.046 0.000 1.334 316 G CA -0.253 44.879 45.100 0.053 0.000 0.934 316 G HN 0.888 nan 8.290 nan 0.000 0.476 317 D N -0.775 119.650 120.400 0.042 0.000 2.447 317 D HA 0.257 4.896 4.640 -0.001 0.000 0.265 317 D C 0.189 176.497 176.300 0.013 0.000 1.250 317 D CA -0.569 53.450 54.000 0.032 0.000 1.046 317 D CB 1.282 42.098 40.800 0.026 0.000 1.095 317 D HN 0.249 nan 8.370 nan 0.000 0.555 318 R N -0.968 119.532 120.500 0.000 0.000 2.476 318 R HA 0.160 4.500 4.340 -0.001 0.000 0.276 318 R C 0.494 176.785 176.300 -0.014 0.000 0.941 318 R CA -0.531 55.563 56.100 -0.010 0.000 1.088 318 R CB -0.255 30.033 30.300 -0.020 0.000 1.216 318 R HN 0.390 nan 8.270 nan 0.000 0.533 319 R N 1.240 121.733 120.500 -0.012 0.000 2.490 319 R HA 0.243 4.583 4.340 -0.001 0.000 0.278 319 R C -0.522 175.775 176.300 -0.006 0.000 1.069 319 R CA 0.173 56.265 56.100 -0.013 0.000 1.080 319 R CB 0.862 31.152 30.300 -0.016 0.000 1.030 319 R HN -0.025 nan 8.270 nan 0.000 0.491 320 S N 1.838 117.534 115.700 -0.008 0.000 2.571 320 S HA 0.595 5.065 4.470 -0.001 0.000 0.284 320 S C -1.312 173.284 174.600 -0.006 0.000 1.128 320 S CA -0.459 57.739 58.200 -0.004 0.000 0.970 320 S CB 1.187 64.385 63.200 -0.003 0.000 1.039 320 S HN 0.758 nan 8.310 nan 0.000 0.485 321 T N 1.572 116.124 114.554 -0.004 0.000 2.906 321 T HA 0.682 5.031 4.350 -0.001 0.000 0.295 321 T C -1.041 173.655 174.700 -0.005 0.000 1.075 321 T CA -0.779 61.317 62.100 -0.005 0.000 1.005 321 T CB 1.785 70.651 68.868 -0.004 0.000 1.136 321 T HN 0.470 nan 8.240 nan 0.000 0.498 322 Q N 0.677 120.473 119.800 -0.006 0.000 2.616 322 Q HA 0.551 4.890 4.340 -0.001 0.000 0.250 322 Q C 0.639 176.636 176.000 -0.005 0.000 0.991 322 Q CA 0.745 56.544 55.803 -0.006 0.000 0.707 322 Q CB 0.285 29.019 28.738 -0.006 0.000 1.247 322 Q HN 1.441 nan 8.270 nan 0.000 0.491 323 G N 3.359 112.157 108.800 -0.004 0.000 2.561 323 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.289 323 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.289 323 G C 0.708 175.607 174.900 -0.003 0.000 1.169 323 G CA 0.394 45.493 45.100 -0.003 0.000 0.980 323 G HN 0.640 nan 8.290 nan 0.000 0.550 324 N N 0.450 119.147 118.700 -0.004 0.000 2.424 324 N HA 0.207 4.947 4.740 -0.001 0.000 0.178 324 N C 0.983 176.488 175.510 -0.009 0.000 1.060 324 N CA -0.024 53.023 53.050 -0.006 0.000 0.901 324 N CB -0.024 38.459 38.487 -0.006 0.000 0.979 324 N HN 0.451 nan 8.380 nan 0.000 0.451 325 M N 1.373 120.968 119.600 -0.008 0.000 2.217 325 M HA 0.210 4.689 4.480 -0.001 0.000 0.354 325 M C -0.263 176.030 176.300 -0.011 0.000 1.225 325 M CA -0.002 55.292 55.300 -0.010 0.000 1.137 325 M CB 1.466 34.060 32.600 -0.009 0.000 1.576 325 M HN -0.067 nan 8.290 nan 0.000 0.461 326 I N 2.453 123.015 120.570 -0.014 0.000 2.379 326 I HA 0.006 4.175 4.170 -0.001 0.000 0.290 326 I C 1.009 177.118 176.117 -0.013 0.000 1.063 326 I CA 0.113 61.403 61.300 -0.015 0.000 1.351 326 I CB 0.911 38.899 38.000 -0.021 0.000 1.410 326 I HN 0.844 nan 8.210 nan 0.000 0.505 327 S N 3.356 119.050 115.700 -0.011 0.000 2.523 327 S HA 0.340 4.809 4.470 -0.001 0.000 0.217 327 S C 0.536 175.130 174.600 -0.009 0.000 0.996 327 S CA -0.187 58.008 58.200 -0.009 0.000 0.921 327 S CB 0.700 63.895 63.200 -0.007 0.000 0.829 327 S HN 0.710 nan 8.310 nan 0.000 0.495 328 G N 0.221 109.014 108.800 -0.011 0.000 2.733 328 G HA2 0.601 4.560 3.960 -0.001 0.000 0.297 328 G HA3 0.601 4.560 3.960 -0.001 0.000 0.297 328 G C -0.343 174.546 174.900 -0.018 0.000 1.422 328 G CA -0.909 44.184 45.100 -0.011 0.000 0.942 328 G HN 0.106 nan 8.290 nan 0.000 0.510 329 R N -0.054 120.434 120.500 -0.021 0.000 2.487 329 R HA 0.167 4.506 4.340 -0.001 0.000 0.272 329 R C 0.010 176.290 176.300 -0.034 0.000 0.928 329 R CA 0.263 56.344 56.100 -0.032 0.000 1.077 329 R CB 1.030 31.307 30.300 -0.039 0.000 1.265 329 R HN 0.594 nan 8.270 nan 0.000 0.537 330 D N -0.036 120.350 120.400 -0.022 0.000 2.692 330 D HA 0.044 4.683 4.640 -0.001 0.000 0.290 330 D C -0.034 176.258 176.300 -0.013 0.000 1.455 330 D CA -0.228 53.761 54.000 -0.019 0.000 0.796 330 D CB 0.008 40.800 40.800 -0.014 0.000 1.131 330 D HN -0.241 nan 8.370 nan 0.000 0.467 331 V N 1.007 120.914 119.914 -0.012 0.000 2.740 331 V HA 0.140 4.260 4.120 -0.001 0.000 0.303 331 V C 0.860 176.936 176.094 -0.031 0.000 1.054 331 V CA -0.046 62.248 62.300 -0.010 0.000 1.106 331 V CB 0.501 32.324 31.823 -0.000 0.000 0.957 331 V HN 0.079 nan 8.190 nan 0.000 0.486 332 R N 3.718 124.181 120.500 -0.061 0.000 2.215 332 R HA 0.363 4.702 4.340 -0.001 0.000 0.336 332 R C 0.409 176.561 176.300 -0.245 0.000 0.996 332 R CA -0.428 55.586 56.100 -0.144 0.000 0.847 332 R CB 1.126 31.323 30.300 -0.172 0.000 1.127 332 R HN 0.655 nan 8.270 nan 0.000 0.465 333 K N 1.040 121.327 120.400 -0.188 0.000 2.354 333 K HA 0.140 4.459 4.320 -0.001 0.000 0.194 333 K C 0.063 176.557 176.600 -0.178 0.000 1.038 333 K CA 0.216 56.423 56.287 -0.134 0.000 1.052 333 K CB 0.976 33.472 32.500 -0.006 0.000 0.861 333 K HN 0.187 nan 8.250 nan 0.000 0.535 334 V N 2.172 121.932 119.914 -0.257 0.000 2.370 334 V HA 0.281 4.401 4.120 -0.001 0.000 0.283 334 V C -0.960 174.982 176.094 -0.252 0.000 1.023 334 V CA -0.808 61.418 62.300 -0.122 0.000 0.857 334 V CB 0.370 32.184 31.823 -0.015 0.000 0.985 334 V HN 0.051 nan 8.190 nan 0.000 0.443 335 Y N 3.726 124.077 120.300 0.085 0.000 2.429 335 Y HA 0.587 5.136 4.550 -0.001 0.000 0.342 335 Y C 0.298 176.250 175.900 0.087 0.000 1.004 335 Y CA -0.915 57.233 58.100 0.080 0.000 1.075 335 Y CB 1.757 40.269 38.460 0.087 0.000 1.214 335 Y HN 0.437 nan 8.280 nan 0.000 0.455 336 I N 2.932 123.638 120.570 0.227 0.000 2.379 336 I HA 0.051 4.220 4.170 -0.001 0.000 0.290 336 I C 0.526 176.734 176.117 0.152 0.000 1.063 336 I CA 0.249 61.640 61.300 0.152 0.000 1.351 336 I CB 1.114 39.167 38.000 0.089 0.000 1.410 336 I HN 0.856 nan 8.210 nan 0.000 0.505 337 T N 3.800 118.441 114.554 0.145 0.000 2.937 337 T HA -0.006 4.343 4.350 -0.001 0.000 0.260 337 T C 0.169 174.879 174.700 0.016 0.000 1.051 337 T CA 0.654 62.804 62.100 0.084 0.000 1.141 337 T CB -0.096 68.834 68.868 0.102 0.000 0.879 337 T HN 0.824 nan 8.240 nan 0.000 0.459 338 D N -0.754 119.670 120.400 0.041 0.000 2.838 338 D HA 0.177 4.817 4.640 -0.001 0.000 0.334 338 D C -0.264 176.043 176.300 0.012 0.000 1.315 338 D CA -0.654 53.362 54.000 0.026 0.000 0.917 338 D CB 0.031 40.850 40.800 0.032 0.000 1.435 338 D HN -0.277 nan 8.370 nan 0.000 0.517 339 D N -1.237 119.145 120.400 -0.030 0.000 2.221 339 D HA -0.136 4.503 4.640 -0.001 0.000 0.204 339 D C 0.266 176.293 176.300 -0.456 0.000 0.982 339 D CA 1.468 55.323 54.000 -0.241 0.000 0.857 339 D CB 0.092 40.708 40.800 -0.307 0.000 0.934 339 D HN 0.364 nan 8.370 nan 0.000 0.475 340 Y N -0.439 119.922 120.300 0.102 0.000 2.719 340 Y HA 0.226 4.776 4.550 -0.000 0.000 0.251 340 Y C -0.003 176.009 175.900 0.187 0.000 1.159 340 Y CA -0.222 57.963 58.100 0.141 0.000 1.166 340 Y CB 0.931 39.495 38.460 0.174 0.000 1.219 340 Y HN -0.298 nan 8.280 nan 0.000 0.551 341 T N 0.376 115.081 114.554 0.251 0.000 2.933 341 T HA 0.833 5.182 4.350 -0.001 0.000 0.305 341 T C -0.828 174.003 174.700 0.218 0.000 1.092 341 T CA -0.787 61.478 62.100 0.276 0.000 1.008 341 T CB 1.970 71.007 68.868 0.281 0.000 1.102 341 T HN 0.079 nan 8.240 nan 0.000 0.469 342 A N 1.777 124.742 122.820 0.243 0.000 2.414 342 A HA 0.874 5.193 4.320 -0.001 0.000 0.306 342 A C -0.446 177.287 177.584 0.250 0.000 1.054 342 A CA -0.790 51.380 52.037 0.222 0.000 0.724 342 A CB 1.574 20.683 19.000 0.182 0.000 1.267 342 A HN 0.693 nan 8.150 nan 0.000 0.418 343 T N 0.856 115.568 114.554 0.264 0.000 2.861 343 T HA 0.692 5.042 4.350 -0.001 0.000 0.287 343 T C -0.001 174.855 174.700 0.261 0.000 1.003 343 T CA -0.160 62.089 62.100 0.247 0.000 0.977 343 T CB 1.813 70.824 68.868 0.239 0.000 0.996 343 T HN 1.196 nan 8.240 nan 0.000 0.448 344 G N 2.374 111.294 108.800 0.201 0.000 2.609 344 G HA2 0.711 4.671 3.960 -0.001 0.000 0.308 344 G HA3 0.711 4.671 3.960 -0.001 0.000 0.308 344 G C -0.931 174.064 174.900 0.159 0.000 1.369 344 G CA -0.609 44.598 45.100 0.178 0.000 0.958 344 G HN 0.733 nan 8.290 nan 0.000 0.499 345 I N 1.474 122.145 120.570 0.168 0.000 2.509 345 I HA 0.670 4.840 4.170 -0.001 0.000 0.293 345 I C 0.302 176.472 176.117 0.089 0.000 1.020 345 I CA -1.019 60.355 61.300 0.125 0.000 1.088 345 I CB 2.244 40.322 38.000 0.129 0.000 1.267 345 I HN 0.560 nan 8.210 nan 0.000 0.430 346 A N 3.727 126.585 122.820 0.065 0.000 2.322 346 A HA 1.008 5.327 4.320 -0.001 0.000 0.327 346 A C 0.211 177.803 177.584 0.013 0.000 1.134 346 A CA 0.078 52.142 52.037 0.044 0.000 0.831 346 A CB 1.438 20.470 19.000 0.054 0.000 1.288 346 A HN 1.187 nan 8.150 nan 0.000 0.472 347 G N -0.727 108.075 108.800 0.004 0.000 2.418 347 G HA2 0.066 4.025 3.960 -0.001 0.000 0.206 347 G HA3 0.066 4.025 3.960 -0.001 0.000 0.206 347 G C -0.088 174.790 174.900 -0.036 0.000 1.202 347 G CA -0.178 44.910 45.100 -0.019 0.000 1.061 347 G HN 1.377 nan 8.290 nan 0.000 0.563 348 T N 2.211 116.726 114.554 -0.065 0.000 2.754 348 T HA 0.461 4.810 4.350 -0.001 0.000 0.282 348 T C 1.825 176.476 174.700 -0.082 0.000 0.923 348 T CA 1.161 63.218 62.100 -0.071 0.000 1.164 348 T CB 0.886 69.701 68.868 -0.088 0.000 0.873 348 T HN 1.688 nan 8.240 nan 0.000 0.537 349 A N 4.434 127.227 122.820 -0.045 0.000 1.896 349 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 349 A C 2.593 180.150 177.584 -0.045 0.000 1.206 349 A CA 2.206 54.226 52.037 -0.027 0.000 0.647 349 A CB -1.178 17.819 19.000 -0.006 0.000 0.828 349 A HN 0.929 nan 8.150 nan 0.000 0.455 350 A N -0.935 121.852 122.820 -0.055 0.000 1.883 350 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 350 A C 2.267 179.785 177.584 -0.110 0.000 1.186 350 A CA 2.151 54.151 52.037 -0.061 0.000 0.624 350 A CB -1.029 17.939 19.000 -0.053 0.000 0.822 350 A HN 0.553 nan 8.150 nan 0.000 0.444 351 V N -0.304 119.499 119.914 -0.186 0.000 2.379 351 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 351 V C 3.032 178.845 176.094 -0.469 0.000 1.044 351 V CA 1.719 63.798 62.300 -0.368 0.000 1.036 351 V CB -1.365 30.172 31.823 -0.476 0.000 0.664 351 V HN 0.623 nan 8.190 nan 0.000 0.453 352 A N 0.138 122.780 122.820 -0.297 0.000 1.883 352 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 352 A C 2.414 179.972 177.584 -0.043 0.000 1.186 352 A CA 2.352 54.292 52.037 -0.161 0.000 0.624 352 A CB -0.789 18.191 19.000 -0.034 0.000 0.822 352 A HN 0.334 nan 8.150 nan 0.000 0.444 353 V N -0.009 119.892 119.914 -0.022 0.000 2.307 353 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 353 V C 2.547 178.605 176.094 -0.059 0.000 1.045 353 V CA 2.291 64.583 62.300 -0.013 0.000 1.024 353 V CB -0.749 31.096 31.823 0.038 0.000 0.651 353 V HN 0.796 nan 8.190 nan 0.000 0.449 354 E N -0.268 119.914 120.200 -0.032 0.000 2.085 354 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 354 E C 2.201 178.886 176.600 0.143 0.000 0.994 354 E CA 1.608 58.024 56.400 0.027 0.000 0.801 354 E CB -0.158 29.557 29.700 0.024 0.000 0.743 354 E HN 0.467 nan 8.360 nan 0.000 0.453 355 F N 1.002 120.897 119.950 -0.092 0.000 2.046 355 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 355 F C 2.567 178.302 175.800 -0.109 0.000 1.123 355 F CA 1.165 59.102 58.000 -0.106 0.000 1.199 355 F CB -1.416 37.507 39.000 -0.130 0.000 0.972 355 F HN 0.141 nan 8.300 nan 0.000 0.474 356 A N -0.345 122.491 122.820 0.028 0.000 1.883 356 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 356 A C 2.395 179.879 177.584 -0.166 0.000 1.186 356 A CA 2.074 54.010 52.037 -0.168 0.000 0.624 356 A CB -0.848 17.727 19.000 -0.708 0.000 0.822 356 A HN 0.338 nan 8.150 nan 0.000 0.444 357 R N -1.168 119.221 120.500 -0.186 0.000 2.066 357 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 357 R C 2.068 178.346 176.300 -0.035 0.000 1.131 357 R CA 1.560 57.591 56.100 -0.115 0.000 0.955 357 R CB -0.415 29.831 30.300 -0.089 0.000 0.851 357 R HN 0.420 nan 8.270 nan 0.000 0.432 358 L N -0.023 121.202 121.223 0.004 0.000 2.046 358 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 358 L C 1.971 178.858 176.870 0.028 0.000 1.077 358 L CA 1.729 56.575 54.840 0.009 0.000 0.747 358 L CB -0.899 41.173 42.059 0.022 0.000 0.896 358 L HN 0.240 nan 8.230 nan 0.000 0.432 359 Y N 0.299 120.530 120.300 -0.115 0.000 2.128 359 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 359 Y C 2.396 178.249 175.900 -0.079 0.000 1.154 359 Y CA 1.719 59.742 58.100 -0.128 0.000 1.149 359 Y CB -0.801 37.566 38.460 -0.155 0.000 0.976 359 Y HN 0.250 nan 8.280 nan 0.000 0.505 360 A N -0.893 121.868 122.820 -0.098 0.000 1.902 360 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 360 A C 2.415 179.930 177.584 -0.114 0.000 1.181 360 A CA 1.910 53.850 52.037 -0.162 0.000 0.623 360 A CB -1.287 17.674 19.000 -0.064 0.000 0.818 360 A HN 0.323 nan 8.150 nan 0.000 0.443 361 V N 0.119 119.995 119.914 -0.064 0.000 2.343 361 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 361 V C 2.546 178.627 176.094 -0.021 0.000 1.051 361 V CA 2.349 64.629 62.300 -0.033 0.000 1.036 361 V CB -0.687 31.115 31.823 -0.036 0.000 0.654 361 V HN 0.824 nan 8.190 nan 0.000 0.451 362 E N -0.243 119.924 120.200 -0.055 0.000 2.110 362 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 362 E C 2.145 178.744 176.600 -0.002 0.000 0.988 362 E CA 1.279 57.666 56.400 -0.022 0.000 0.804 362 E CB -0.075 29.605 29.700 -0.034 0.000 0.745 362 E HN 0.385 nan 8.360 nan 0.000 0.458 363 L N 1.398 122.532 121.223 -0.148 0.000 2.017 363 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 363 L C 2.392 179.266 176.870 0.008 0.000 1.073 363 L CA 2.015 56.769 54.840 -0.144 0.000 0.745 363 L CB -0.762 41.106 42.059 -0.317 0.000 0.894 363 L HN 0.245 nan 8.230 nan 0.000 0.432 364 E N -1.813 118.392 120.200 0.009 0.000 2.208 364 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 364 E C 2.152 178.806 176.600 0.089 0.000 0.988 364 E CA 0.727 57.155 56.400 0.046 0.000 0.828 364 E CB 0.022 29.738 29.700 0.028 0.000 0.763 364 E HN 0.570 nan 8.360 nan 0.000 0.478 365 H N -0.900 118.177 119.070 0.012 0.000 2.387 365 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 365 H C 1.692 177.042 175.328 0.036 0.000 1.090 365 H CA 2.094 58.151 56.048 0.016 0.000 1.332 365 H CB -0.259 29.513 29.762 0.016 0.000 1.386 365 H HN 0.297 nan 8.280 nan 0.000 0.516 366 Y N 0.798 121.091 120.300 -0.011 0.000 2.263 366 Y HA -0.101 4.449 4.550 -0.001 0.000 0.292 366 Y C 2.621 178.473 175.900 -0.080 0.000 1.130 366 Y CA 1.784 59.844 58.100 -0.067 0.000 1.179 366 Y CB -0.056 38.389 38.460 -0.023 0.000 0.998 366 Y HN 0.350 nan 8.280 nan 0.000 0.532 367 E N 0.228 120.497 120.200 0.115 0.000 2.051 367 E HA -0.259 4.090 4.350 -0.001 0.000 0.192 367 E C 1.998 178.559 176.600 -0.065 0.000 0.991 367 E CA 1.589 58.020 56.400 0.050 0.000 0.799 367 E CB -0.017 29.730 29.700 0.078 0.000 0.748 367 E HN 0.430 nan 8.360 nan 0.000 0.449 368 K N -0.102 120.247 120.400 -0.086 0.000 2.057 368 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 368 K C 2.066 178.559 176.600 -0.178 0.000 1.050 368 K CA 0.743 56.965 56.287 -0.109 0.000 0.935 368 K CB -0.056 32.391 32.500 -0.089 0.000 0.715 368 K HN 0.074 nan 8.250 nan 0.000 0.439 369 L N 1.137 122.187 121.223 -0.289 0.000 2.056 369 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 369 L C 1.665 178.352 176.870 -0.304 0.000 1.078 369 L CA 1.866 56.510 54.840 -0.326 0.000 0.749 369 L CB -0.230 41.559 42.059 -0.451 0.000 0.901 369 L HN 0.121 nan 8.230 nan 0.000 0.433 370 E N -1.317 118.646 120.200 -0.396 0.000 2.476 370 E HA 0.221 4.571 4.350 -0.001 0.000 0.199 370 E C 1.622 178.111 176.600 -0.185 0.000 1.021 370 E CA 0.696 56.882 56.400 -0.356 0.000 0.907 370 E CB 0.168 29.483 29.700 -0.642 0.000 0.974 370 E HN 0.393 nan 8.360 nan 0.000 0.489 371 G N 1.025 109.743 108.800 -0.137 0.000 2.184 371 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 371 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 371 G C 0.257 175.149 174.900 -0.013 0.000 0.975 371 G CA 0.672 45.735 45.100 -0.061 0.000 0.642 371 G HN 0.308 nan 8.290 nan 0.000 0.536 372 V N 0.594 120.511 119.914 0.005 0.000 2.971 372 V HA 0.781 4.901 4.120 -0.001 0.000 0.309 372 V C -2.379 173.809 176.094 0.156 0.000 1.130 372 V CA -1.823 60.523 62.300 0.077 0.000 0.964 372 V CB 2.435 34.304 31.823 0.077 0.000 1.029 372 V HN 0.036 nan 8.190 nan 0.000 0.427 373 P HA 0.258 nan 4.420 nan 0.000 0.272 373 P C -0.830 176.559 177.300 0.148 0.000 1.230 373 P CA -0.345 62.861 63.100 0.176 0.000 0.788 373 P CB 0.390 32.189 31.700 0.165 0.000 0.949 374 L N 1.840 123.084 121.223 0.034 0.000 2.461 374 L HA 0.170 4.509 4.340 -0.001 0.000 0.272 374 L C 0.965 177.779 176.870 -0.094 0.000 1.197 374 L CA 0.578 55.297 54.840 -0.203 0.000 0.836 374 L CB -0.315 41.512 42.059 -0.385 0.000 1.105 374 L HN 0.520 nan 8.230 nan 0.000 0.477 375 T N 0.332 114.808 114.554 -0.130 0.000 2.802 375 T HA 0.007 4.357 4.350 -0.001 0.000 0.305 375 T C 1.144 175.830 174.700 -0.024 0.000 1.053 375 T CA -0.006 62.047 62.100 -0.079 0.000 1.058 375 T CB 0.083 68.886 68.868 -0.110 0.000 0.988 375 T HN 0.426 nan 8.240 nan 0.000 0.539 376 F N 1.540 121.448 119.950 -0.069 0.000 2.171 376 F HA 0.052 4.578 4.527 -0.001 0.000 0.300 376 F C 2.581 178.317 175.800 -0.106 0.000 1.090 376 F CA 1.508 59.477 58.000 -0.053 0.000 1.293 376 F CB -1.028 37.951 39.000 -0.035 0.000 1.013 376 F HN 0.768 nan 8.300 nan 0.000 0.486 377 A N 0.054 122.800 122.820 -0.122 0.000 1.902 377 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 377 A C 2.522 179.904 177.584 -0.337 0.000 1.181 377 A CA 1.610 53.490 52.037 -0.262 0.000 0.623 377 A CB -1.758 17.159 19.000 -0.138 0.000 0.818 377 A HN 0.474 nan 8.150 nan 0.000 0.443 378 G N -0.256 108.390 108.800 -0.258 0.000 2.422 378 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 378 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 378 G C 1.664 176.395 174.900 -0.281 0.000 1.146 378 G CA 1.113 46.056 45.100 -0.263 0.000 0.769 378 G HN 0.589 nan 8.290 nan 0.000 0.547 379 K N -0.099 120.114 120.400 -0.312 0.000 2.057 379 K HA 0.037 4.357 4.320 -0.001 0.000 0.207 379 K C 2.414 178.881 176.600 -0.221 0.000 1.049 379 K CA 0.919 57.063 56.287 -0.239 0.000 0.931 379 K CB -0.240 32.088 32.500 -0.287 0.000 0.714 379 K HN 0.318 nan 8.250 nan 0.000 0.440 380 I N 1.452 121.737 120.570 -0.474 0.000 2.163 380 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 380 I C 2.285 178.184 176.117 -0.363 0.000 1.085 380 I CA 1.168 62.200 61.300 -0.448 0.000 1.347 380 I CB -0.369 37.153 38.000 -0.797 0.000 1.044 380 I HN 0.216 nan 8.210 nan 0.000 0.408 381 N N 0.902 119.360 118.700 -0.403 0.000 2.104 381 N HA -0.194 4.546 4.740 -0.001 0.000 0.190 381 N C 1.956 177.383 175.510 -0.139 0.000 1.024 381 N CA 1.438 54.333 53.050 -0.259 0.000 0.853 381 N CB -0.017 38.352 38.487 -0.198 0.000 1.008 381 N HN 0.081 nan 8.380 nan 0.000 0.424 382 R N -0.055 120.373 120.500 -0.120 0.000 2.081 382 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 382 R C 1.948 178.174 176.300 -0.125 0.000 1.131 382 R CA 0.595 56.658 56.100 -0.063 0.000 0.960 382 R CB -1.110 29.197 30.300 0.011 0.000 0.856 382 R HN 0.318 nan 8.270 nan 0.000 0.436 383 L N 0.823 121.908 121.223 -0.230 0.000 2.056 383 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 383 L C 2.218 178.791 176.870 -0.494 0.000 1.078 383 L CA 1.944 56.396 54.840 -0.647 0.000 0.749 383 L CB -0.863 40.604 42.059 -0.987 0.000 0.901 383 L HN 0.127 nan 8.230 nan 0.000 0.433 384 A N -0.387 122.343 122.820 -0.151 0.000 1.933 384 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 384 A C 2.293 179.872 177.584 -0.008 0.000 1.175 384 A CA 2.075 54.175 52.037 0.104 0.000 0.628 384 A CB -0.859 18.356 19.000 0.358 0.000 0.814 384 A HN 0.503 nan 8.150 nan 0.000 0.444 385 I N -1.163 119.372 120.570 -0.059 0.000 2.286 385 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 385 I C 2.707 178.749 176.117 -0.125 0.000 1.115 385 I CA 1.677 62.943 61.300 -0.057 0.000 1.392 385 I CB -0.204 37.765 38.000 -0.052 0.000 1.065 385 I HN 0.447 nan 8.210 nan 0.000 0.418 386 M N 0.204 119.653 119.600 -0.252 0.000 2.086 386 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 386 M C 2.307 178.364 176.300 -0.404 0.000 1.067 386 M CA 1.752 56.807 55.300 -0.409 0.000 1.116 386 M CB 0.036 32.227 32.600 -0.682 0.000 1.348 386 M HN 0.027 nan 8.290 nan 0.000 0.407 387 V N 0.327 120.027 119.914 -0.356 0.000 2.295 387 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 387 V C 2.385 178.497 176.094 0.031 0.000 1.049 387 V CA 2.206 64.452 62.300 -0.091 0.000 1.024 387 V CB -0.905 30.892 31.823 -0.042 0.000 0.648 387 V HN 0.520 nan 8.190 nan 0.000 0.447 388 R N 1.428 121.937 120.500 0.015 0.000 2.091 388 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 388 R C 2.162 178.483 176.300 0.035 0.000 1.136 388 R CA 2.053 58.177 56.100 0.040 0.000 0.959 388 R CB -1.282 29.042 30.300 0.040 0.000 0.856 388 R HN 0.454 nan 8.270 nan 0.000 0.437 389 G N -0.684 108.123 108.800 0.013 0.000 2.470 389 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 389 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 389 G C 1.250 176.188 174.900 0.064 0.000 1.121 389 G CA 0.824 45.938 45.100 0.023 0.000 0.766 389 G HN 0.463 nan 8.290 nan 0.000 0.553 390 N N -0.432 118.336 118.700 0.114 0.000 2.280 390 N HA 0.093 4.832 4.740 -0.001 0.000 0.192 390 N C 1.779 177.343 175.510 0.089 0.000 1.109 390 N CA -0.249 52.890 53.050 0.147 0.000 0.855 390 N CB -0.017 38.657 38.487 0.310 0.000 0.974 390 N HN 0.136 nan 8.380 nan 0.000 0.482 391 L N 0.739 122.005 121.223 0.071 0.000 1.990 391 L HA -0.075 4.265 4.340 -0.001 0.000 0.213 391 L C 2.068 178.959 176.870 0.034 0.000 1.072 391 L CA 2.044 56.914 54.840 0.051 0.000 0.755 391 L CB -1.185 40.900 42.059 0.044 0.000 0.889 391 L HN 0.212 nan 8.230 nan 0.000 0.432 392 A N -0.663 122.175 122.820 0.030 0.000 1.873 392 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 392 A C 2.448 180.041 177.584 0.016 0.000 1.193 392 A CA 2.411 54.460 52.037 0.020 0.000 0.629 392 A CB -1.331 17.680 19.000 0.018 0.000 0.826 392 A HN 0.593 nan 8.150 nan 0.000 0.447 393 A N -0.397 122.435 122.820 0.018 0.000 1.933 393 A HA 0.160 4.479 4.320 -0.001 0.000 0.218 393 A C 2.487 180.070 177.584 -0.001 0.000 1.175 393 A CA 2.110 54.151 52.037 0.007 0.000 0.628 393 A CB -0.989 18.015 19.000 0.006 0.000 0.814 393 A HN 1.150 nan 8.150 nan 0.000 0.444 394 A N -0.470 122.354 122.820 0.007 0.000 1.933 394 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 394 A C 2.211 179.796 177.584 0.002 0.000 1.175 394 A CA 1.766 53.803 52.037 0.001 0.000 0.628 394 A CB -0.552 18.458 19.000 0.017 0.000 0.814 394 A HN 0.549 nan 8.150 nan 0.000 0.444 395 M N -0.826 118.778 119.600 0.007 0.000 2.229 395 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 395 M C 1.837 178.138 176.300 0.001 0.000 1.063 395 M CA 1.239 56.543 55.300 0.005 0.000 1.114 395 M CB -0.327 32.278 32.600 0.008 0.000 1.387 395 M HN 0.479 nan 8.290 nan 0.000 0.420 396 Q N -0.172 119.627 119.800 -0.001 0.000 2.444 396 Q HA 0.126 4.466 4.340 -0.001 0.000 0.206 396 Q C 0.978 176.974 176.000 -0.008 0.000 0.948 396 Q CA 0.516 56.317 55.803 -0.004 0.000 0.946 396 Q CB 0.400 29.136 28.738 -0.003 0.000 1.027 396 Q HN 0.733 nan 8.270 nan 0.000 0.513 397 G N 0.639 109.433 108.800 -0.010 0.000 2.148 397 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.203 397 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.203 397 G C 0.253 175.137 174.900 -0.027 0.000 0.993 397 G CA -0.422 44.669 45.100 -0.015 0.000 0.661 397 G HN 0.334 nan 8.290 nan 0.000 0.518 398 L N 0.681 121.884 121.223 -0.033 0.000 2.984 398 L HA 0.439 4.778 4.340 -0.001 0.000 0.246 398 L C 0.944 177.767 176.870 -0.079 0.000 1.268 398 L CA -0.570 54.236 54.840 -0.058 0.000 1.054 398 L CB 0.335 42.360 42.059 -0.056 0.000 1.393 398 L HN 0.299 nan 8.230 nan 0.000 0.532 399 L N 1.698 122.889 121.223 -0.054 0.000 2.455 399 L HA 0.426 4.766 4.340 -0.001 0.000 0.272 399 L C 0.184 177.003 176.870 -0.086 0.000 1.174 399 L CA 0.446 55.256 54.840 -0.049 0.000 0.869 399 L CB 0.754 42.804 42.059 -0.015 0.000 1.130 399 L HN 0.153 nan 8.230 nan 0.000 0.474 400 A N 6.648 129.401 122.820 -0.113 0.000 2.381 400 A HA 0.686 5.006 4.320 -0.001 0.000 0.299 400 A C -1.295 176.295 177.584 0.010 0.000 1.049 400 A CA -0.575 51.384 52.037 -0.130 0.000 0.715 400 A CB 0.954 19.729 19.000 -0.377 0.000 1.222 400 A HN 0.682 nan 8.150 nan 0.000 0.428 401 L N 4.642 125.892 121.223 0.045 0.000 2.305 401 L HA 0.527 4.866 4.340 -0.001 0.000 0.284 401 L C -2.251 174.677 176.870 0.098 0.000 1.013 401 L CA -1.859 53.039 54.840 0.097 0.000 0.819 401 L CB 2.597 44.716 42.059 0.100 0.000 1.227 401 L HN 0.542 nan 8.230 nan 0.000 0.417 402 P HA 0.381 nan 4.420 nan 0.000 0.283 402 P C -1.452 175.949 177.300 0.169 0.000 1.271 402 P CA -0.720 62.397 63.100 0.029 0.000 0.841 402 P CB 2.678 34.249 31.700 -0.216 0.000 1.122 403 L N 1.834 123.164 121.223 0.179 0.000 2.381 403 L HA 0.526 4.865 4.340 -0.001 0.000 0.274 403 L C -1.364 175.656 176.870 0.250 0.000 0.988 403 L CA -0.920 54.075 54.840 0.258 0.000 0.824 403 L CB 1.371 43.545 42.059 0.192 0.000 1.263 403 L HN 0.174 nan 8.230 nan 0.000 0.410 404 L N 4.885 126.313 121.223 0.342 0.000 2.329 404 L HA 0.956 5.296 4.340 -0.001 0.000 0.279 404 L C -0.701 176.358 176.870 0.315 0.000 1.014 404 L CA -0.092 54.942 54.840 0.323 0.000 0.814 404 L CB 1.590 43.886 42.059 0.395 0.000 1.257 404 L HN 0.789 nan 8.230 nan 0.000 0.424 405 A N 2.955 125.956 122.820 0.303 0.000 2.393 405 A HA 0.965 5.285 4.320 -0.001 0.000 0.306 405 A C -0.485 177.277 177.584 0.296 0.000 1.050 405 A CA 0.138 52.333 52.037 0.263 0.000 0.724 405 A CB 1.536 20.657 19.000 0.202 0.000 1.248 405 A HN 1.032 nan 8.150 nan 0.000 0.424 406 G N -0.627 108.301 108.800 0.213 0.000 2.608 406 G HA2 0.521 4.480 3.960 -0.001 0.000 0.291 406 G HA3 0.521 4.480 3.960 -0.001 0.000 0.291 406 G C -2.173 172.739 174.900 0.020 0.000 1.425 406 G CA -0.440 44.780 45.100 0.199 0.000 0.787 406 G HN 1.072 nan 8.290 nan 0.000 0.484 407 Y N 0.964 121.255 120.300 -0.016 0.000 2.328 407 Y HA 0.539 5.089 4.550 -0.001 0.000 0.336 407 Y C -0.840 174.950 175.900 -0.183 0.000 0.960 407 Y CA -0.882 57.168 58.100 -0.084 0.000 1.134 407 Y CB 2.107 40.620 38.460 0.089 0.000 1.166 407 Y HN 0.436 nan 8.280 nan 0.000 0.464 408 D N 6.969 127.016 120.400 -0.589 0.000 2.411 408 D HA 0.072 4.711 4.640 -0.001 0.000 0.225 408 D C 1.353 177.422 176.300 -0.385 0.000 1.156 408 D CA -0.151 53.607 54.000 -0.404 0.000 0.874 408 D CB 0.367 40.920 40.800 -0.412 0.000 1.034 408 D HN 0.743 nan 8.370 nan 0.000 0.502 409 I N 1.155 121.559 120.570 -0.276 0.000 2.530 409 I HA -0.192 3.978 4.170 -0.001 0.000 0.257 409 I C 0.346 176.233 176.117 -0.382 0.000 1.179 409 I CA 1.163 62.258 61.300 -0.341 0.000 1.440 409 I CB -0.370 37.292 38.000 -0.562 0.000 1.087 409 I HN 0.238 nan 8.210 nan 0.000 0.440 410 H N 1.444 120.435 119.070 -0.133 0.000 2.519 410 H HA 0.584 5.139 4.556 -0.001 0.000 0.289 410 H C 0.901 176.168 175.328 -0.103 0.000 1.040 410 H CA 0.124 56.119 56.048 -0.088 0.000 1.165 410 H CB -0.010 29.721 29.762 -0.051 0.000 1.462 410 H HN 0.450 nan 8.280 nan 0.000 0.555 411 A N 0.511 123.278 122.820 -0.089 0.000 2.332 411 A HA 0.310 4.630 4.320 -0.001 0.000 0.258 411 A C 1.500 179.032 177.584 -0.087 0.000 1.087 411 A CA 0.106 52.075 52.037 -0.113 0.000 0.802 411 A CB 0.482 19.347 19.000 -0.224 0.000 1.042 411 A HN 0.456 nan 8.150 nan 0.000 0.489 412 S N 0.235 115.896 115.700 -0.064 0.000 2.336 412 S HA -0.070 4.399 4.470 -0.001 0.000 0.216 412 S C 0.588 175.157 174.600 -0.051 0.000 1.032 412 S CA 1.162 59.336 58.200 -0.044 0.000 0.973 412 S CB -0.509 62.675 63.200 -0.028 0.000 0.888 412 S HN 0.807 nan 8.310 nan 0.000 0.455 413 D N 3.200 123.563 120.400 -0.061 0.000 2.411 413 D HA 0.408 5.048 4.640 -0.001 0.000 0.225 413 D C -1.927 174.329 176.300 -0.074 0.000 1.156 413 D CA -2.504 51.465 54.000 -0.052 0.000 0.874 413 D CB 1.307 42.083 40.800 -0.040 0.000 1.034 413 D HN -0.047 nan 8.370 nan 0.000 0.502 414 P HA -0.238 nan 4.420 nan 0.000 0.218 414 P C 1.260 178.569 177.300 0.015 0.000 1.154 414 P CA 1.116 64.214 63.100 -0.003 0.000 0.872 414 P CB 0.220 31.958 31.700 0.063 0.000 0.790 415 Q N -1.245 118.562 119.800 0.012 0.000 2.170 415 Q HA -0.093 4.247 4.340 -0.001 0.000 0.203 415 Q C 1.981 177.966 176.000 -0.025 0.000 0.976 415 Q CA 1.495 57.311 55.803 0.022 0.000 0.858 415 Q CB -1.014 27.737 28.738 0.021 0.000 0.907 415 Q HN 0.207 nan 8.270 nan 0.000 0.433 416 S N -0.677 114.980 115.700 -0.071 0.000 2.572 416 S HA 0.297 4.767 4.470 -0.001 0.000 0.228 416 S C 1.285 175.762 174.600 -0.206 0.000 0.963 416 S CA 0.353 58.491 58.200 -0.104 0.000 0.939 416 S CB 0.087 63.245 63.200 -0.071 0.000 0.804 416 S HN 0.314 nan 8.310 nan 0.000 0.480 417 A N 0.754 123.370 122.820 -0.340 0.000 2.216 417 A HA 0.346 4.665 4.320 -0.001 0.000 0.214 417 A C 1.323 178.531 177.584 -0.627 0.000 1.160 417 A CA 0.524 52.187 52.037 -0.625 0.000 0.725 417 A CB -0.905 17.378 19.000 -1.195 0.000 0.784 417 A HN 0.589 nan 8.150 nan 0.000 0.472 418 G N -0.041 108.536 108.800 -0.372 0.000 2.441 418 G HA2 0.439 4.398 3.960 -0.001 0.000 0.243 418 G HA3 0.439 4.398 3.960 -0.001 0.000 0.243 418 G C -0.092 174.661 174.900 -0.244 0.000 1.281 418 G CA -0.394 44.565 45.100 -0.235 0.000 0.854 418 G HN 0.273 nan 8.290 nan 0.000 0.560 419 R N 1.106 121.463 120.500 -0.237 0.000 2.628 419 R HA 0.471 4.810 4.340 -0.001 0.000 0.288 419 R C -0.988 175.313 176.300 0.002 0.000 0.980 419 R CA -0.726 55.243 56.100 -0.218 0.000 0.891 419 R CB 2.236 32.133 30.300 -0.671 0.000 1.188 419 R HN 0.473 nan 8.270 nan 0.000 0.450 420 I N 2.452 123.060 120.570 0.065 0.000 2.478 420 I HA 0.363 4.532 4.170 -0.001 0.000 0.287 420 I C -0.654 175.543 176.117 0.133 0.000 1.042 420 I CA -1.019 60.353 61.300 0.119 0.000 1.067 420 I CB 2.381 40.422 38.000 0.069 0.000 1.233 420 I HN 0.102 nan 8.210 nan 0.000 0.431 421 V N 4.679 124.702 119.914 0.182 0.000 2.531 421 V HA 0.471 4.590 4.120 -0.001 0.000 0.301 421 V C 0.097 176.210 176.094 0.031 0.000 1.034 421 V CA -0.569 61.777 62.300 0.077 0.000 0.865 421 V CB 1.823 33.683 31.823 0.062 0.000 0.995 421 V HN 0.844 nan 8.190 nan 0.000 0.424 422 S N 3.821 119.462 115.700 -0.100 0.000 2.651 422 S HA 0.889 5.359 4.470 -0.001 0.000 0.291 422 S C -1.023 173.421 174.600 -0.260 0.000 1.141 422 S CA -0.583 57.613 58.200 -0.008 0.000 1.027 422 S CB 1.602 64.815 63.200 0.022 0.000 1.043 422 S HN 0.368 nan 8.310 nan 0.000 0.530 423 F N 0.539 120.540 119.950 0.084 0.000 2.578 423 F HA 0.461 4.988 4.527 -0.001 0.000 0.311 423 F C -0.194 175.640 175.800 0.057 0.000 1.094 423 F CA -0.820 57.232 58.000 0.087 0.000 0.923 423 F CB 1.932 40.977 39.000 0.074 0.000 1.230 423 F HN 0.756 nan 8.300 nan 0.000 0.450 424 D N 0.984 121.506 120.400 0.204 0.000 2.440 424 D HA 0.492 5.132 4.640 -0.001 0.000 0.258 424 D C 0.802 177.185 176.300 0.139 0.000 1.092 424 D CA -0.655 53.420 54.000 0.125 0.000 1.016 424 D CB 1.116 41.947 40.800 0.052 0.000 1.141 424 D HN 0.542 nan 8.370 nan 0.000 0.552 425 A N 0.078 122.954 122.820 0.094 0.000 2.076 425 A HA 0.056 4.375 4.320 -0.001 0.000 0.220 425 A C 1.919 179.553 177.584 0.084 0.000 1.160 425 A CA 1.884 53.973 52.037 0.086 0.000 0.653 425 A CB -1.085 17.949 19.000 0.056 0.000 0.801 425 A HN 0.704 nan 8.150 nan 0.000 0.455 426 A N -2.230 120.635 122.820 0.075 0.000 2.275 426 A HA 0.446 4.766 4.320 -0.001 0.000 0.212 426 A C 1.697 179.336 177.584 0.091 0.000 1.201 426 A CA 1.062 53.137 52.037 0.065 0.000 0.843 426 A CB -0.686 18.337 19.000 0.037 0.000 0.873 426 A HN 1.816 nan 8.150 nan 0.000 0.492 427 G N -1.541 107.345 108.800 0.143 0.000 2.175 427 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.244 427 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.244 427 G C 0.717 175.782 174.900 0.275 0.000 0.982 427 G CA 0.107 45.339 45.100 0.221 0.000 0.641 427 G HN 1.436 nan 8.290 nan 0.000 0.527 428 G N 0.873 109.751 108.800 0.131 0.000 2.343 428 G HA2 0.440 4.400 3.960 -0.001 0.000 0.254 428 G HA3 0.440 4.400 3.960 -0.001 0.000 0.254 428 G C 0.625 175.511 174.900 -0.024 0.000 1.277 428 G CA 0.379 45.467 45.100 -0.020 0.000 0.909 428 G HN 0.954 nan 8.290 nan 0.000 0.502 429 W N 1.936 123.129 121.300 -0.179 0.000 2.647 429 W HA 0.682 5.342 4.660 -0.001 0.000 0.353 429 W C -0.950 175.370 176.519 -0.330 0.000 1.080 429 W CA -1.684 55.370 57.345 -0.484 0.000 1.208 429 W CB 1.438 30.494 29.460 -0.674 0.000 1.396 429 W HN 0.441 nan 8.180 nan 0.000 0.573 430 N N 1.257 119.897 118.700 -0.100 0.000 2.478 430 N HA 0.325 5.065 4.740 -0.001 0.000 0.291 430 N C -1.781 173.758 175.510 0.048 0.000 1.090 430 N CA -0.484 52.525 53.050 -0.069 0.000 0.911 430 N CB 1.605 40.006 38.487 -0.142 0.000 1.546 430 N HN 0.457 nan 8.380 nan 0.000 0.500 431 I N 2.026 122.692 120.570 0.161 0.000 2.421 431 I HA 0.082 4.251 4.170 -0.001 0.000 0.291 431 I C 0.530 176.667 176.117 0.033 0.000 1.089 431 I CA -0.285 61.094 61.300 0.132 0.000 1.354 431 I CB 0.376 38.491 38.000 0.191 0.000 1.413 431 I HN 0.550 nan 8.210 nan 0.000 0.513 432 E N 6.339 126.539 120.200 0.000 0.000 2.417 432 E HA -0.046 4.303 4.350 -0.001 0.000 0.261 432 E C 0.422 176.982 176.600 -0.067 0.000 1.000 432 E CA 0.552 56.916 56.400 -0.059 0.000 0.919 432 E CB 0.588 30.238 29.700 -0.084 0.000 0.955 432 E HN 0.352 nan 8.360 nan 0.000 0.455 433 E N 3.569 123.717 120.200 -0.088 0.000 2.473 433 E HA 0.027 4.376 4.350 -0.001 0.000 0.204 433 E C 0.142 176.683 176.600 -0.098 0.000 0.994 433 E CA 0.217 56.574 56.400 -0.071 0.000 0.945 433 E CB 0.416 30.086 29.700 -0.050 0.000 0.990 433 E HN 0.625 nan 8.360 nan 0.000 0.493 434 E N 0.011 120.098 120.200 -0.188 0.000 2.437 434 E HA 0.149 4.498 4.350 -0.001 0.000 0.189 434 E C 0.806 177.169 176.600 -0.394 0.000 1.054 434 E CA 0.297 56.543 56.400 -0.256 0.000 0.874 434 E CB 0.442 29.944 29.700 -0.331 0.000 1.011 434 E HN 0.300 nan 8.360 nan 0.000 0.474 435 G N 1.066 109.692 108.800 -0.291 0.000 2.268 435 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.240 435 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.240 435 G C -0.056 174.671 174.900 -0.289 0.000 1.010 435 G CA 0.575 45.512 45.100 -0.271 0.000 0.618 435 G HN 0.357 nan 8.290 nan 0.000 0.516 436 Y N -1.855 118.248 120.300 -0.328 0.000 2.689 436 Y HA 0.886 5.435 4.550 -0.001 0.000 0.333 436 Y C -0.562 175.282 175.900 -0.094 0.000 1.190 436 Y CA -1.082 56.901 58.100 -0.194 0.000 1.063 436 Y CB 1.045 39.354 38.460 -0.253 0.000 1.294 436 Y HN 0.498 nan 8.280 nan 0.000 0.466 437 Q N 1.088 120.990 119.800 0.171 0.000 2.702 437 Q HA 0.840 5.179 4.340 -0.001 0.000 0.289 437 Q C -2.094 173.996 176.000 0.150 0.000 0.923 437 Q CA -0.088 55.780 55.803 0.108 0.000 0.787 437 Q CB 2.319 31.078 28.738 0.034 0.000 1.476 437 Q HN 1.421 nan 8.270 nan 0.000 0.402 438 A N 0.535 123.426 122.820 0.119 0.000 2.606 438 A HA 0.894 5.214 4.320 -0.001 0.000 0.293 438 A C -1.685 175.955 177.584 0.093 0.000 1.082 438 A CA -0.141 51.964 52.037 0.112 0.000 0.685 438 A CB 1.810 20.877 19.000 0.111 0.000 1.284 438 A HN 0.888 nan 8.150 nan 0.000 0.408 439 V N -0.142 119.828 119.914 0.093 0.000 3.049 439 V HA 0.901 5.020 4.120 -0.001 0.000 0.309 439 V C 0.197 176.335 176.094 0.074 0.000 1.148 439 V CA 1.100 63.451 62.300 0.084 0.000 0.990 439 V CB 1.923 33.809 31.823 0.106 0.000 1.039 439 V HN 2.908 nan 8.190 nan 0.000 0.430 440 G N 3.007 111.843 108.800 0.060 0.000 2.479 440 G HA2 0.009 3.969 3.960 -0.001 0.000 0.686 440 G HA3 0.009 3.969 3.960 -0.001 0.000 0.686 440 G C 0.531 175.459 174.900 0.046 0.000 1.295 440 G CA 0.355 45.487 45.100 0.053 0.000 0.922 440 G HN 2.051 nan 8.290 nan 0.000 0.582 441 S N -1.236 114.494 115.700 0.050 0.000 2.500 441 S HA 0.209 4.678 4.470 -0.001 0.000 0.239 441 S C 1.895 176.554 174.600 0.099 0.000 0.989 441 S CA 1.804 60.039 58.200 0.057 0.000 0.951 441 S CB 0.146 63.381 63.200 0.059 0.000 0.759 441 S HN 2.147 nan 8.310 nan 0.000 0.523 442 G N 0.953 109.825 108.800 0.121 0.000 3.377 442 G HA2 0.244 4.204 3.960 -0.001 0.000 0.257 442 G HA3 0.244 4.204 3.960 -0.001 0.000 0.257 442 G C 1.163 176.152 174.900 0.148 0.000 1.038 442 G CA 0.303 45.542 45.100 0.232 0.000 0.809 442 G HN 0.598 nan 8.290 nan 0.000 0.526 443 S N 0.589 116.324 115.700 0.058 0.000 2.400 443 S HA -0.113 4.357 4.470 -0.001 0.000 0.232 443 S C 2.168 176.759 174.600 -0.015 0.000 1.025 443 S CA 0.828 59.053 58.200 0.040 0.000 0.993 443 S CB -0.221 63.001 63.200 0.036 0.000 0.808 443 S HN 0.085 nan 8.310 nan 0.000 0.478 444 L N 0.469 121.598 121.223 -0.156 0.000 2.056 444 L HA 0.182 4.521 4.340 -0.001 0.000 0.207 444 L C 2.294 179.049 176.870 -0.193 0.000 1.078 444 L CA 1.366 56.059 54.840 -0.244 0.000 0.749 444 L CB -1.381 40.409 42.059 -0.448 0.000 0.901 444 L HN 0.261 nan 8.230 nan 0.000 0.433 445 F N -0.467 119.498 119.950 0.026 0.000 2.146 445 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 445 F C 2.472 178.287 175.800 0.025 0.000 1.096 445 F CA 0.993 59.006 58.000 0.022 0.000 1.275 445 F CB -1.366 37.641 39.000 0.012 0.000 1.008 445 F HN 0.060 nan 8.300 nan 0.000 0.480 446 A N -0.067 122.876 122.820 0.205 0.000 1.898 446 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 446 A C 2.258 179.884 177.584 0.071 0.000 1.181 446 A CA 1.588 53.702 52.037 0.128 0.000 0.620 446 A CB -0.643 18.426 19.000 0.115 0.000 0.819 446 A HN 0.309 nan 8.150 nan 0.000 0.442 447 K N -0.234 120.213 120.400 0.078 0.000 2.097 447 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 447 K C 2.233 178.869 176.600 0.061 0.000 1.050 447 K CA 1.397 57.742 56.287 0.097 0.000 0.938 447 K CB -0.122 32.467 32.500 0.149 0.000 0.718 447 K HN 0.426 nan 8.250 nan 0.000 0.442 448 S N 0.127 115.864 115.700 0.062 0.000 2.428 448 S HA -0.093 4.377 4.470 -0.001 0.000 0.230 448 S C 1.892 176.518 174.600 0.044 0.000 1.014 448 S CA 0.985 59.222 58.200 0.062 0.000 0.957 448 S CB -0.011 63.236 63.200 0.077 0.000 0.784 448 S HN 0.281 nan 8.310 nan 0.000 0.499 449 S N 1.398 117.125 115.700 0.044 0.000 2.357 449 S HA 0.053 4.523 4.470 -0.001 0.000 0.221 449 S C 1.913 176.486 174.600 -0.046 0.000 1.031 449 S CA 0.854 59.072 58.200 0.029 0.000 0.982 449 S CB -0.287 62.950 63.200 0.062 0.000 0.853 449 S HN 0.424 nan 8.310 nan 0.000 0.458 450 M N 1.144 120.652 119.600 -0.152 0.000 2.213 450 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 450 M C 2.320 178.369 176.300 -0.417 0.000 1.062 450 M CA 1.423 56.503 55.300 -0.366 0.000 1.105 450 M CB -0.400 31.765 32.600 -0.724 0.000 1.385 450 M HN 0.333 nan 8.290 nan 0.000 0.417 451 K N 0.678 120.912 120.400 -0.276 0.000 2.074 451 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 451 K C 1.776 178.402 176.600 0.043 0.000 1.048 451 K CA 1.340 57.618 56.287 -0.013 0.000 0.926 451 K CB 0.109 32.665 32.500 0.093 0.000 0.713 451 K HN 0.133 nan 8.250 nan 0.000 0.444 452 K N 0.299 120.711 120.400 0.021 0.000 2.365 452 K HA 0.008 4.328 4.320 -0.001 0.000 0.197 452 K C 1.843 178.466 176.600 0.038 0.000 1.042 452 K CA 0.649 56.960 56.287 0.040 0.000 0.987 452 K CB 0.264 32.785 32.500 0.035 0.000 0.779 452 K HN 0.284 nan 8.250 nan 0.000 0.484 453 L N -1.122 120.117 121.223 0.026 0.000 2.609 453 L HA 0.079 4.418 4.340 -0.001 0.000 0.230 453 L C 1.923 178.834 176.870 0.069 0.000 1.087 453 L CA -0.048 54.811 54.840 0.033 0.000 0.874 453 L CB -0.189 41.880 42.059 0.016 0.000 1.114 453 L HN -0.043 nan 8.230 nan 0.000 0.488 454 Y N 1.850 122.113 120.300 -0.062 0.000 2.193 454 Y HA -0.323 4.226 4.550 -0.001 0.000 0.285 454 Y C 2.829 178.753 175.900 0.040 0.000 1.166 454 Y CA 1.444 59.538 58.100 -0.009 0.000 1.181 454 Y CB -0.268 38.215 38.460 0.037 0.000 0.976 454 Y HN 0.285 nan 8.280 nan 0.000 0.520 455 S N -0.775 114.917 115.700 -0.014 0.000 2.500 455 S HA -0.212 4.257 4.470 -0.001 0.000 0.239 455 S C 1.478 176.010 174.600 -0.113 0.000 0.989 455 S CA 1.263 59.413 58.200 -0.083 0.000 0.951 455 S CB -0.491 62.710 63.200 0.001 0.000 0.759 455 S HN 0.691 nan 8.310 nan 0.000 0.523 456 Q N 0.487 120.230 119.800 -0.095 0.000 2.425 456 Q HA 0.236 4.576 4.340 -0.001 0.000 0.204 456 Q C -0.390 175.548 176.000 -0.103 0.000 0.933 456 Q CA 0.047 55.805 55.803 -0.076 0.000 0.939 456 Q CB 0.285 28.999 28.738 -0.041 0.000 1.044 456 Q HN 0.403 nan 8.270 nan 0.000 0.513 457 V N 2.246 122.049 119.914 -0.185 0.000 2.387 457 V HA 0.022 4.141 4.120 -0.001 0.000 0.260 457 V C 1.071 177.084 176.094 -0.136 0.000 1.054 457 V CA 0.640 62.844 62.300 -0.160 0.000 0.967 457 V CB 0.765 32.468 31.823 -0.200 0.000 1.036 457 V HN 0.363 nan 8.190 nan 0.000 0.481 458 T N -0.170 114.340 114.554 -0.072 0.000 2.959 458 T HA 0.282 4.632 4.350 -0.001 0.000 0.254 458 T C 0.123 174.820 174.700 -0.004 0.000 1.003 458 T CA 0.306 62.383 62.100 -0.038 0.000 0.950 458 T CB 0.244 69.088 68.868 -0.040 0.000 1.090 458 T HN 0.718 nan 8.240 nan 0.000 0.503 459 D N -1.175 119.191 120.400 -0.056 0.000 2.713 459 D HA 0.467 5.106 4.640 -0.001 0.000 0.306 459 D C 1.275 177.250 176.300 -0.542 0.000 1.299 459 D CA -0.360 53.551 54.000 -0.148 0.000 0.823 459 D CB 0.273 41.003 40.800 -0.118 0.000 1.353 459 D HN -0.065 nan 8.370 nan 0.000 0.447 460 G N -0.576 107.583 108.800 -1.067 0.000 2.469 460 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.220 460 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.220 460 G C 1.041 175.651 174.900 -0.483 0.000 1.136 460 G CA 1.521 45.849 45.100 -1.288 0.000 0.759 460 G HN 0.647 nan 8.290 nan 0.000 0.562 461 D N 0.626 120.848 120.400 -0.296 0.000 2.084 461 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 461 D C 2.856 179.081 176.300 -0.126 0.000 0.985 461 D CA 1.862 55.763 54.000 -0.165 0.000 0.826 461 D CB -0.145 40.584 40.800 -0.118 0.000 0.978 461 D HN 0.353 nan 8.370 nan 0.000 0.456 462 S N -0.629 114.998 115.700 -0.122 0.000 2.368 462 S HA -0.085 4.385 4.470 -0.001 0.000 0.225 462 S C 2.343 176.913 174.600 -0.050 0.000 1.030 462 S CA 1.135 59.288 58.200 -0.077 0.000 0.999 462 S CB -1.307 61.850 63.200 -0.072 0.000 0.844 462 S HN 0.343 nan 8.310 nan 0.000 0.459 463 G N 2.193 110.952 108.800 -0.067 0.000 2.476 463 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 463 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 463 G C 1.389 176.321 174.900 0.053 0.000 1.164 463 G CA 1.139 46.264 45.100 0.040 0.000 0.768 463 G HN 0.498 nan 8.290 nan 0.000 0.560 464 L N 0.460 121.678 121.223 -0.007 0.000 2.131 464 L HA 0.106 4.446 4.340 -0.001 0.000 0.210 464 L C 2.667 179.546 176.870 0.015 0.000 1.092 464 L CA 2.053 56.902 54.840 0.015 0.000 0.759 464 L CB -0.414 41.634 42.059 -0.018 0.000 0.903 464 L HN 0.251 nan 8.230 nan 0.000 0.435 465 R N -1.153 119.342 120.500 -0.007 0.000 2.092 465 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 465 R C 2.017 178.325 176.300 0.014 0.000 1.119 465 R CA 1.580 57.675 56.100 -0.008 0.000 0.970 465 R CB -0.188 30.096 30.300 -0.027 0.000 0.864 465 R HN 0.351 nan 8.270 nan 0.000 0.440 466 V N 1.136 121.067 119.914 0.029 0.000 2.427 466 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 466 V C 2.461 178.591 176.094 0.060 0.000 1.051 466 V CA 1.748 64.075 62.300 0.045 0.000 1.048 466 V CB -0.465 31.399 31.823 0.070 0.000 0.666 466 V HN 0.510 nan 8.190 nan 0.000 0.456 467 A N -0.117 122.749 122.820 0.077 0.000 1.877 467 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 467 A C 2.372 180.007 177.584 0.086 0.000 1.186 467 A CA 2.103 54.193 52.037 0.088 0.000 0.620 467 A CB -0.682 18.379 19.000 0.102 0.000 0.822 467 A HN 0.333 nan 8.150 nan 0.000 0.443 468 V N -0.055 119.904 119.914 0.076 0.000 2.427 468 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 468 V C 2.476 178.638 176.094 0.114 0.000 1.051 468 V CA 2.256 64.611 62.300 0.092 0.000 1.048 468 V CB -0.663 31.200 31.823 0.067 0.000 0.666 468 V HN 0.768 nan 8.190 nan 0.000 0.456 469 E N 0.177 120.425 120.200 0.079 0.000 2.106 469 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 469 E C 2.254 178.939 176.600 0.141 0.000 0.984 469 E CA 1.112 57.567 56.400 0.091 0.000 0.806 469 E CB -0.196 29.523 29.700 0.032 0.000 0.750 469 E HN 0.569 nan 8.360 nan 0.000 0.458 470 A N 1.023 123.904 122.820 0.101 0.000 1.877 470 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 470 A C 2.169 179.825 177.584 0.121 0.000 1.186 470 A CA 1.173 53.267 52.037 0.095 0.000 0.620 470 A CB -0.701 18.335 19.000 0.060 0.000 0.822 470 A HN 0.308 nan 8.150 nan 0.000 0.443 471 L N -2.275 119.023 121.223 0.125 0.000 2.083 471 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 471 L C 2.588 179.527 176.870 0.116 0.000 1.083 471 L CA 1.756 56.665 54.840 0.115 0.000 0.752 471 L CB -0.617 41.510 42.059 0.113 0.000 0.899 471 L HN 0.600 nan 8.230 nan 0.000 0.433 472 Y N 0.948 121.272 120.300 0.039 0.000 2.181 472 Y HA -0.283 4.266 4.550 -0.001 0.000 0.288 472 Y C 2.351 178.256 175.900 0.007 0.000 1.146 472 Y CA 1.731 59.846 58.100 0.025 0.000 1.164 472 Y CB -0.074 38.403 38.460 0.028 0.000 0.982 472 Y HN 0.199 nan 8.280 nan 0.000 0.515 473 D N -0.170 120.319 120.400 0.150 0.000 2.178 473 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 473 D C 2.238 178.518 176.300 -0.033 0.000 0.974 473 D CA 1.202 55.237 54.000 0.059 0.000 0.841 473 D CB -0.347 40.525 40.800 0.120 0.000 0.953 473 D HN 0.483 nan 8.370 nan 0.000 0.478 474 A N 1.210 124.050 122.820 0.034 0.000 1.877 474 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 474 A C 2.325 179.861 177.584 -0.081 0.000 1.186 474 A CA 2.190 54.266 52.037 0.065 0.000 0.620 474 A CB -0.676 18.396 19.000 0.120 0.000 0.822 474 A HN 0.232 nan 8.150 nan 0.000 0.443 475 A N -0.550 122.193 122.820 -0.128 0.000 1.969 475 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 475 A C 1.804 179.225 177.584 -0.271 0.000 1.169 475 A CA 1.959 53.885 52.037 -0.185 0.000 0.635 475 A CB -0.593 18.282 19.000 -0.208 0.000 0.810 475 A HN 0.468 nan 8.150 nan 0.000 0.445 476 D N -0.179 120.013 120.400 -0.347 0.000 2.178 476 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 476 D C 0.934 177.034 176.300 -0.333 0.000 0.980 476 D CA 1.423 55.220 54.000 -0.338 0.000 0.842 476 D CB -0.009 40.615 40.800 -0.293 0.000 0.948 476 D HN 0.422 nan 8.370 nan 0.000 0.472 477 D N -1.043 119.068 120.400 -0.482 0.000 2.454 477 D HA 0.025 4.665 4.640 -0.001 0.000 0.219 477 D C -0.260 175.702 176.300 -0.562 0.000 1.081 477 D CA 0.086 53.641 54.000 -0.741 0.000 0.867 477 D CB 0.415 40.255 40.800 -1.601 0.000 1.054 477 D HN 0.152 nan 8.370 nan 0.000 0.500 478 D N 0.198 120.415 120.400 -0.305 0.000 2.453 478 D HA 0.073 4.713 4.640 -0.001 0.000 0.238 478 D C 1.236 177.507 176.300 -0.048 0.000 1.088 478 D CA -0.345 53.631 54.000 -0.041 0.000 0.854 478 D CB 1.270 42.157 40.800 0.145 0.000 1.076 478 D HN -0.179 nan 8.370 nan 0.000 0.533 479 S N 2.600 118.275 115.700 -0.040 0.000 2.440 479 S HA -0.173 4.297 4.470 -0.001 0.000 0.238 479 S C 1.763 176.350 174.600 -0.023 0.000 1.010 479 S CA 0.744 58.920 58.200 -0.041 0.000 0.972 479 S CB -0.184 62.997 63.200 -0.031 0.000 0.774 479 S HN 0.441 nan 8.310 nan 0.000 0.501 480 A N 0.542 123.362 122.820 0.001 0.000 2.238 480 A HA 0.347 4.666 4.320 -0.001 0.000 0.208 480 A C 0.857 178.445 177.584 0.007 0.000 1.177 480 A CA 0.241 52.282 52.037 0.007 0.000 0.804 480 A CB -0.248 18.766 19.000 0.023 0.000 0.823 480 A HN 0.440 nan 8.150 nan 0.000 0.482 481 T N 0.235 114.787 114.554 -0.002 0.000 2.797 481 T HA 0.528 4.878 4.350 -0.001 0.000 0.279 481 T C 0.278 174.958 174.700 -0.034 0.000 0.991 481 T CA -0.035 62.063 62.100 -0.003 0.000 0.979 481 T CB 1.550 70.427 68.868 0.016 0.000 0.943 481 T HN 0.310 nan 8.240 nan 0.000 0.444 482 G N 1.607 110.389 108.800 -0.030 0.000 2.353 482 G HA2 0.545 4.504 3.960 -0.001 0.000 0.284 482 G HA3 0.545 4.504 3.960 -0.001 0.000 0.284 482 G C 0.462 175.328 174.900 -0.057 0.000 1.172 482 G CA -0.552 44.519 45.100 -0.049 0.000 0.854 482 G HN 0.857 nan 8.290 nan 0.000 0.485 483 G N 1.672 110.419 108.800 -0.088 0.000 2.588 483 G HA2 0.557 4.516 3.960 -0.001 0.000 0.281 483 G HA3 0.557 4.516 3.960 -0.001 0.000 0.281 483 G C -2.443 172.431 174.900 -0.043 0.000 1.236 483 G CA -1.066 43.982 45.100 -0.086 0.000 0.969 483 G HN 0.522 nan 8.290 nan 0.000 0.504 484 P HA 0.130 nan 4.420 nan 0.000 0.267 484 P C -0.817 176.366 177.300 -0.196 0.000 1.205 484 P CA -0.025 63.040 63.100 -0.059 0.000 0.765 484 P CB 0.828 32.660 31.700 0.219 0.000 0.828 485 D N 3.576 123.727 120.400 -0.415 0.000 2.467 485 D HA 0.081 4.720 4.640 -0.001 0.000 0.220 485 D C 0.698 176.784 176.300 -0.357 0.000 1.103 485 D CA -0.303 53.518 54.000 -0.299 0.000 0.886 485 D CB 0.515 41.169 40.800 -0.244 0.000 1.025 485 D HN -0.005 nan 8.370 nan 0.000 0.514 486 L N 3.871 124.996 121.223 -0.163 0.000 2.141 486 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 486 L C 2.442 179.298 176.870 -0.024 0.000 1.094 486 L CA 0.844 55.663 54.840 -0.035 0.000 0.763 486 L CB -0.595 41.497 42.059 0.056 0.000 0.908 486 L HN 0.333 nan 8.230 nan 0.000 0.437 487 V N -0.483 119.406 119.914 -0.042 0.000 2.343 487 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 487 V C 2.404 178.479 176.094 -0.032 0.000 1.051 487 V CA 1.684 63.969 62.300 -0.025 0.000 1.036 487 V CB -0.457 31.350 31.823 -0.027 0.000 0.654 487 V HN 0.422 nan 8.190 nan 0.000 0.451 488 R N -0.389 120.071 120.500 -0.067 0.000 2.312 488 R HA 0.265 4.605 4.340 -0.001 0.000 0.205 488 R C 1.473 177.735 176.300 -0.062 0.000 0.904 488 R CA 0.630 56.694 56.100 -0.060 0.000 1.052 488 R CB 0.312 30.569 30.300 -0.072 0.000 1.014 488 R HN 0.563 nan 8.270 nan 0.000 0.503 489 G N 2.064 110.802 108.800 -0.103 0.000 2.198 489 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.257 489 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.257 489 G C -0.056 174.752 174.900 -0.152 0.000 1.042 489 G CA -0.031 45.055 45.100 -0.023 0.000 0.791 489 G HN 0.228 nan 8.290 nan 0.000 0.502 490 I N -0.305 119.995 120.570 -0.450 0.000 2.354 490 I HA 0.719 4.889 4.170 -0.001 0.000 0.292 490 I C 0.077 175.780 176.117 -0.690 0.000 0.989 490 I CA -0.929 60.163 61.300 -0.346 0.000 1.188 490 I CB 1.015 38.904 38.000 -0.185 0.000 1.342 490 I HN -0.001 nan 8.210 nan 0.000 0.457 491 F N 5.331 125.289 119.950 0.012 0.000 2.620 491 F HA 0.585 5.113 4.527 0.001 0.000 0.320 491 F C -2.281 173.529 175.800 0.016 0.000 1.069 491 F CA -2.458 55.554 58.000 0.020 0.000 0.953 491 F CB 0.948 39.960 39.000 0.020 0.000 1.322 491 F HN 0.192 nan 8.300 nan 0.000 0.479 492 P HA 0.110 nan 4.420 nan 0.000 0.269 492 P C -0.453 176.914 177.300 0.112 0.000 1.217 492 P CA -0.062 63.113 63.100 0.126 0.000 0.783 492 P CB 0.415 32.193 31.700 0.130 0.000 0.898 493 T N -1.409 113.183 114.554 0.063 0.000 2.948 493 T HA 0.842 5.192 4.350 -0.001 0.000 0.285 493 T C -0.675 174.050 174.700 0.041 0.000 1.019 493 T CA -0.798 61.327 62.100 0.042 0.000 1.013 493 T CB 1.564 70.434 68.868 0.002 0.000 1.117 493 T HN 0.477 nan 8.240 nan 0.000 0.533 494 A N 0.597 123.438 122.820 0.036 0.000 2.604 494 A HA 0.696 5.015 4.320 -0.001 0.000 0.295 494 A C -1.355 176.257 177.584 0.047 0.000 1.067 494 A CA -0.788 51.278 52.037 0.049 0.000 0.683 494 A CB 1.625 20.659 19.000 0.056 0.000 1.281 494 A HN 0.943 nan 8.150 nan 0.000 0.407 495 V N 1.981 121.936 119.914 0.067 0.000 2.656 495 V HA 0.561 4.681 4.120 -0.001 0.000 0.307 495 V C -0.572 175.582 176.094 0.098 0.000 1.051 495 V CA -0.310 62.033 62.300 0.072 0.000 0.893 495 V CB 1.757 33.629 31.823 0.080 0.000 0.999 495 V HN 0.751 nan 8.190 nan 0.000 0.426 496 I N 5.021 125.647 120.570 0.093 0.000 2.474 496 I HA 0.572 4.741 4.170 -0.001 0.000 0.294 496 I C -0.879 175.309 176.117 0.118 0.000 1.005 496 I CA -0.537 60.845 61.300 0.137 0.000 1.113 496 I CB 1.987 40.062 38.000 0.124 0.000 1.289 496 I HN 0.421 nan 8.210 nan 0.000 0.436 497 I N 5.084 125.744 120.570 0.150 0.000 2.499 497 I HA 0.408 4.577 4.170 -0.001 0.000 0.288 497 I C -1.239 174.923 176.117 0.075 0.000 1.048 497 I CA -0.547 60.815 61.300 0.104 0.000 1.062 497 I CB 1.885 39.979 38.000 0.156 0.000 1.238 497 I HN 0.562 nan 8.210 nan 0.000 0.426 498 D N 4.493 124.845 120.400 -0.080 0.000 2.867 498 D HA 0.443 5.083 4.640 -0.001 0.000 0.308 498 D C 0.780 176.589 176.300 -0.818 0.000 1.202 498 D CA -0.516 53.275 54.000 -0.349 0.000 1.035 498 D CB 0.856 41.602 40.800 -0.090 0.000 1.427 498 D HN 0.380 nan 8.370 nan 0.000 0.570 499 A N -0.528 121.685 122.820 -1.011 0.000 2.032 499 A HA -0.165 4.154 4.320 -0.001 0.000 0.221 499 A C 1.193 178.707 177.584 -0.118 0.000 1.165 499 A CA 1.766 53.388 52.037 -0.692 0.000 0.645 499 A CB -0.781 18.056 19.000 -0.272 0.000 0.807 499 A HN 0.525 nan 8.150 nan 0.000 0.453 500 D N -0.788 119.545 120.400 -0.113 0.000 2.328 500 D HA 0.359 4.998 4.640 -0.001 0.000 0.226 500 D C 1.066 177.288 176.300 -0.130 0.000 1.066 500 D CA 1.238 55.208 54.000 -0.049 0.000 0.861 500 D CB 0.066 40.835 40.800 -0.052 0.000 0.912 500 D HN 0.637 nan 8.370 nan 0.000 0.521 501 G N 0.384 109.053 108.800 -0.217 0.000 2.592 501 G HA2 0.121 4.080 3.960 -0.001 0.000 0.684 501 G HA3 0.121 4.080 3.960 -0.001 0.000 0.684 501 G C -0.657 174.090 174.900 -0.255 0.000 1.291 501 G CA -0.522 44.253 45.100 -0.542 0.000 0.891 501 G HN 0.336 nan 8.290 nan 0.000 0.544 502 A N -1.035 121.641 122.820 -0.239 0.000 2.331 502 A HA 0.863 5.182 4.320 -0.001 0.000 0.283 502 A C 0.275 177.826 177.584 -0.054 0.000 1.142 502 A CA 0.271 52.263 52.037 -0.075 0.000 0.812 502 A CB 1.503 20.488 19.000 -0.024 0.000 1.074 502 A HN 2.305 nan 8.150 nan 0.000 0.497 503 V N 2.622 122.528 119.914 -0.012 0.000 2.971 503 V HA 0.359 4.479 4.120 -0.001 0.000 0.309 503 V C -1.289 174.813 176.094 0.013 0.000 1.130 503 V CA -0.911 61.384 62.300 -0.008 0.000 0.964 503 V CB 2.199 34.013 31.823 -0.015 0.000 1.029 503 V HN 0.969 nan 8.190 nan 0.000 0.427 504 D N 3.211 123.617 120.400 0.011 0.000 2.350 504 D HA 0.293 4.933 4.640 -0.001 0.000 0.249 504 D C -0.192 176.115 176.300 0.011 0.000 1.119 504 D CA 0.238 54.247 54.000 0.015 0.000 0.886 504 D CB 1.964 42.771 40.800 0.011 0.000 1.195 504 D HN 0.357 nan 8.370 nan 0.000 0.437 505 V N 4.451 124.374 119.914 0.015 0.000 2.530 505 V HA 0.149 4.269 4.120 -0.001 0.000 0.282 505 V C -1.896 174.197 176.094 -0.000 0.000 1.048 505 V CA -1.343 60.961 62.300 0.007 0.000 0.997 505 V CB 0.921 32.751 31.823 0.011 0.000 0.987 505 V HN 0.410 nan 8.190 nan 0.000 0.477 506 P HA 0.068 nan 4.420 nan 0.000 0.267 506 P C 0.894 178.179 177.300 -0.025 0.000 1.205 506 P CA 0.009 63.099 63.100 -0.016 0.000 0.765 506 P CB 0.567 32.253 31.700 -0.024 0.000 0.828 507 E N 2.577 122.771 120.200 -0.011 0.000 2.130 507 E HA -0.261 4.088 4.350 -0.001 0.000 0.196 507 E C 1.491 178.034 176.600 -0.095 0.000 0.998 507 E CA 1.958 58.353 56.400 -0.009 0.000 0.806 507 E CB -0.064 29.662 29.700 0.043 0.000 0.738 507 E HN 0.531 nan 8.360 nan 0.000 0.459 508 S N 0.118 115.765 115.700 -0.088 0.000 2.399 508 S HA -0.178 4.292 4.470 -0.001 0.000 0.231 508 S C 2.059 176.560 174.600 -0.165 0.000 1.022 508 S CA 1.026 59.146 58.200 -0.132 0.000 0.983 508 S CB -0.297 62.856 63.200 -0.078 0.000 0.803 508 S HN 0.238 nan 8.310 nan 0.000 0.480 509 R N 0.648 121.077 120.500 -0.120 0.000 2.062 509 R HA 0.159 4.499 4.340 -0.001 0.000 0.229 509 R C 2.257 178.472 176.300 -0.141 0.000 1.128 509 R CA 1.514 57.548 56.100 -0.109 0.000 0.960 509 R CB -0.403 29.856 30.300 -0.070 0.000 0.855 509 R HN 0.486 nan 8.270 nan 0.000 0.432 510 I N 0.541 121.025 120.570 -0.142 0.000 2.286 510 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 510 I C 2.494 178.407 176.117 -0.340 0.000 1.115 510 I CA 1.231 62.447 61.300 -0.141 0.000 1.392 510 I CB -0.268 37.709 38.000 -0.038 0.000 1.065 510 I HN 0.226 nan 8.210 nan 0.000 0.418 511 A N 0.161 122.580 122.820 -0.668 0.000 1.902 511 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 511 A C 2.331 179.582 177.584 -0.556 0.000 1.181 511 A CA 2.015 53.287 52.037 -1.276 0.000 0.623 511 A CB -0.658 17.577 19.000 -1.275 0.000 0.818 511 A HN 0.490 nan 8.150 nan 0.000 0.443 512 E N -0.745 119.259 120.200 -0.326 0.000 2.031 512 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 512 E C 1.877 178.391 176.600 -0.142 0.000 0.994 512 E CA 1.204 57.493 56.400 -0.184 0.000 0.800 512 E CB -0.161 29.457 29.700 -0.136 0.000 0.752 512 E HN 0.357 nan 8.360 nan 0.000 0.447 513 L N 0.989 122.131 121.223 -0.134 0.000 1.970 513 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 513 L C 2.502 179.324 176.870 -0.078 0.000 1.071 513 L CA 2.190 56.976 54.840 -0.090 0.000 0.751 513 L CB -1.457 40.562 42.059 -0.066 0.000 0.889 513 L HN 0.225 nan 8.230 nan 0.000 0.432 514 A N -0.751 122.033 122.820 -0.060 0.000 1.892 514 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 514 A C 2.430 180.013 177.584 -0.001 0.000 1.188 514 A CA 1.961 54.016 52.037 0.029 0.000 0.631 514 A CB -0.543 18.598 19.000 0.234 0.000 0.822 514 A HN 0.425 nan 8.150 nan 0.000 0.447 515 R N -0.720 119.772 120.500 -0.014 0.000 2.120 515 R HA -0.038 4.301 4.340 -0.001 0.000 0.234 515 R C 2.406 178.677 176.300 -0.049 0.000 1.123 515 R CA 1.026 57.122 56.100 -0.005 0.000 0.975 515 R CB -0.400 29.893 30.300 -0.013 0.000 0.866 515 R HN 0.545 nan 8.270 nan 0.000 0.446 516 A N 1.247 124.024 122.820 -0.073 0.000 1.897 516 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 516 A C 2.113 179.631 177.584 -0.110 0.000 1.181 516 A CA 0.978 52.968 52.037 -0.078 0.000 0.620 516 A CB -0.362 18.594 19.000 -0.074 0.000 0.821 516 A HN 0.138 nan 8.150 nan 0.000 0.443 517 I N -0.096 120.378 120.570 -0.159 0.000 2.127 517 I HA -0.295 3.874 4.170 -0.001 0.000 0.241 517 I C 2.316 178.250 176.117 -0.306 0.000 1.075 517 I CA 1.547 62.688 61.300 -0.265 0.000 1.334 517 I CB -0.377 37.383 38.000 -0.400 0.000 1.040 517 I HN 0.302 nan 8.210 nan 0.000 0.405 518 I N 0.362 120.765 120.570 -0.279 0.000 2.264 518 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 518 I C 2.510 178.580 176.117 -0.077 0.000 1.111 518 I CA 1.538 62.739 61.300 -0.164 0.000 1.382 518 I CB -0.388 37.593 38.000 -0.031 0.000 1.060 518 I HN 0.292 nan 8.210 nan 0.000 0.418 519 E N 0.101 120.262 120.200 -0.065 0.000 2.106 519 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 519 E C 2.297 178.871 176.600 -0.044 0.000 0.984 519 E CA 1.324 57.700 56.400 -0.039 0.000 0.806 519 E CB 0.050 29.730 29.700 -0.035 0.000 0.750 519 E HN 0.298 nan 8.360 nan 0.000 0.458 520 S N 0.183 115.844 115.700 -0.066 0.000 2.344 520 S HA -0.163 4.306 4.470 -0.001 0.000 0.217 520 S C 1.933 176.505 174.600 -0.045 0.000 1.033 520 S CA 1.021 59.187 58.200 -0.057 0.000 1.017 520 S CB -0.089 63.066 63.200 -0.075 0.000 0.941 520 S HN 0.173 nan 8.310 nan 0.000 0.430 521 R N 1.499 121.962 120.500 -0.061 0.000 2.159 521 R HA 0.065 4.404 4.340 -0.001 0.000 0.237 521 R C 1.411 177.712 176.300 0.001 0.000 1.131 521 R CA 0.501 56.589 56.100 -0.020 0.000 0.982 521 R CB -1.378 28.921 30.300 -0.002 0.000 0.868 521 R HN 0.373 nan 8.270 nan 0.000 0.453 522 S N 0.000 115.697 115.700 -0.004 0.000 2.498 522 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.202 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517