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 3mi0_1_H 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 0.000 174.735 174.700 0.059 0.000 1.109 301 T CA 0.000 62.126 62.100 0.043 0.000 1.349 301 T CB 0.000 68.894 68.868 0.043 0.000 0.612 302 T N 2.985 117.576 114.554 0.062 0.000 2.971 302 T HA 0.698 5.048 4.350 -0.000 0.000 0.304 302 T C -0.832 173.914 174.700 0.078 0.000 1.038 302 T CA -0.528 61.617 62.100 0.076 0.000 1.007 302 T CB 0.913 69.833 68.868 0.087 0.000 1.055 302 T HN 0.494 nan 8.240 nan 0.000 0.451 303 I N 3.196 123.819 120.570 0.088 0.000 2.498 303 I HA 0.641 4.811 4.170 -0.000 0.000 0.290 303 I C -0.263 175.917 176.117 0.106 0.000 1.032 303 I CA -1.203 60.155 61.300 0.096 0.000 1.073 303 I CB 2.001 40.063 38.000 0.103 0.000 1.251 303 I HN 0.440 nan 8.210 nan 0.000 0.426 304 V N 2.638 122.617 119.914 0.109 0.000 2.960 304 V HA 1.040 5.160 4.120 -0.000 0.000 0.315 304 V C -0.479 175.696 176.094 0.134 0.000 1.087 304 V CA -0.593 61.779 62.300 0.120 0.000 0.982 304 V CB 1.772 33.660 31.823 0.107 0.000 1.039 304 V HN 0.844 nan 8.190 nan 0.000 0.437 305 A N 3.618 126.529 122.820 0.152 0.000 2.520 305 A HA 0.948 5.268 4.320 -0.000 0.000 0.298 305 A C -1.224 176.470 177.584 0.184 0.000 1.051 305 A CA -0.516 51.619 52.037 0.163 0.000 0.690 305 A CB 1.679 20.774 19.000 0.160 0.000 1.281 305 A HN 2.260 nan 8.150 nan 0.000 0.402 306 L N -1.196 120.152 121.223 0.208 0.000 2.466 306 L HA 0.763 5.103 4.340 -0.000 0.000 0.258 306 L C -0.822 176.218 176.870 0.283 0.000 0.973 306 L CA -0.852 54.138 54.840 0.251 0.000 0.826 306 L CB 1.447 43.689 42.059 0.304 0.000 1.372 306 L HN 0.513 nan 8.230 nan 0.000 0.409 307 K N 1.626 122.195 120.400 0.282 0.000 2.143 307 K HA 0.645 4.965 4.320 -0.000 0.000 0.272 307 K C -1.400 175.398 176.600 0.329 0.000 1.001 307 K CA -0.480 55.934 56.287 0.211 0.000 0.915 307 K CB 1.313 33.887 32.500 0.123 0.000 1.047 307 K HN 0.744 nan 8.250 nan 0.000 0.458 308 Y N -0.618 119.782 120.300 0.166 0.000 2.605 308 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 308 Y C -2.923 173.028 175.900 0.085 0.000 1.036 308 Y CA -3.727 54.438 58.100 0.109 0.000 1.065 308 Y CB 0.338 38.847 38.460 0.082 0.000 1.288 308 Y HN 0.389 nan 8.280 nan 0.000 0.481 309 P HA 0.189 nan 4.420 nan 0.000 0.260 309 P C 0.644 177.974 177.300 0.049 0.000 1.207 309 P CA 2.230 65.383 63.100 0.089 0.000 0.780 309 P CB 0.346 32.120 31.700 0.124 0.000 0.789 310 G N 2.143 110.900 108.800 -0.073 0.000 2.176 310 G HA2 0.021 3.981 3.960 -0.000 0.000 0.232 310 G HA3 0.021 3.981 3.960 -0.000 0.000 0.232 310 G C 0.349 175.157 174.900 -0.153 0.000 0.986 310 G CA -0.272 44.818 45.100 -0.016 0.000 0.643 310 G HN 0.941 nan 8.290 nan 0.000 0.522 311 G N -2.228 106.156 108.800 -0.694 0.000 2.435 311 G HA2 0.663 4.623 3.960 -0.000 0.000 0.296 311 G HA3 0.663 4.623 3.960 -0.000 0.000 0.296 311 G C -1.513 172.992 174.900 -0.659 0.000 1.240 311 G CA 0.446 45.191 45.100 -0.591 0.000 0.872 311 G HN 1.581 nan 8.290 nan 0.000 0.480 312 V N -1.099 118.718 119.914 -0.161 0.000 3.120 312 V HA 0.789 4.909 4.120 -0.000 0.000 0.303 312 V C -1.319 174.968 176.094 0.322 0.000 1.238 312 V CA -0.475 61.888 62.300 0.104 0.000 1.008 312 V CB 1.914 33.791 31.823 0.089 0.000 1.064 312 V HN 1.581 nan 8.190 nan 0.000 0.434 313 V N 7.068 127.177 119.914 0.325 0.000 2.735 313 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 313 V C -0.742 175.466 176.094 0.189 0.000 1.061 313 V CA -0.507 61.944 62.300 0.252 0.000 0.913 313 V CB 1.814 33.771 31.823 0.224 0.000 1.005 313 V HN 1.031 nan 8.190 nan 0.000 0.428 314 M N 6.426 126.118 119.600 0.155 0.000 2.326 314 M HA 0.883 5.363 4.480 -0.000 0.000 0.306 314 M C -1.007 175.359 176.300 0.110 0.000 1.054 314 M CA -0.376 55.008 55.300 0.139 0.000 0.922 314 M CB 1.786 34.474 32.600 0.146 0.000 1.632 314 M HN 0.939 nan 8.290 nan 0.000 0.436 315 A N 3.020 125.901 122.820 0.102 0.000 2.475 315 A HA 0.971 5.291 4.320 -0.000 0.000 0.301 315 A C -0.818 176.814 177.584 0.080 0.000 1.059 315 A CA -0.496 51.590 52.037 0.083 0.000 0.710 315 A CB 1.888 20.938 19.000 0.082 0.000 1.288 315 A HN 0.962 nan 8.150 nan 0.000 0.408 316 G N 0.799 109.637 108.800 0.063 0.000 2.612 316 G HA2 0.576 4.536 3.960 -0.000 0.000 0.298 316 G HA3 0.576 4.536 3.960 -0.000 0.000 0.298 316 G C -0.935 173.994 174.900 0.048 0.000 1.336 316 G CA -0.317 44.817 45.100 0.057 0.000 0.953 316 G HN 0.883 nan 8.290 nan 0.000 0.482 317 D N -0.298 120.129 120.400 0.046 0.000 2.414 317 D HA 0.210 4.850 4.640 -0.000 0.000 0.259 317 D C 0.143 176.453 176.300 0.017 0.000 1.269 317 D CA -0.507 53.514 54.000 0.034 0.000 1.028 317 D CB 1.260 42.077 40.800 0.028 0.000 1.093 317 D HN 0.231 nan 8.370 nan 0.000 0.545 318 R N -0.762 119.740 120.500 0.003 0.000 2.508 318 R HA 0.154 4.494 4.340 -0.000 0.000 0.300 318 R C 0.534 176.826 176.300 -0.012 0.000 0.970 318 R CA -0.433 55.662 56.100 -0.008 0.000 1.102 318 R CB -0.112 30.177 30.300 -0.018 0.000 1.246 318 R HN 0.482 nan 8.270 nan 0.000 0.539 319 R N 1.712 122.206 120.500 -0.010 0.000 2.410 319 R HA 0.271 4.611 4.340 -0.000 0.000 0.288 319 R C -0.492 175.806 176.300 -0.004 0.000 1.051 319 R CA 0.035 56.128 56.100 -0.012 0.000 1.021 319 R CB 0.877 31.167 30.300 -0.017 0.000 1.032 319 R HN 0.063 nan 8.270 nan 0.000 0.481 320 S N 1.565 117.262 115.700 -0.006 0.000 2.536 320 S HA 0.593 5.063 4.470 -0.000 0.000 0.287 320 S C -0.684 173.913 174.600 -0.005 0.000 1.101 320 S CA -0.622 57.577 58.200 -0.001 0.000 0.950 320 S CB 2.029 65.229 63.200 0.001 0.000 1.056 320 S HN 0.752 nan 8.310 nan 0.000 0.481 321 T N -0.309 114.244 114.554 -0.003 0.000 2.887 321 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 321 T C -1.347 173.350 174.700 -0.004 0.000 1.087 321 T CA -0.865 61.232 62.100 -0.005 0.000 1.009 321 T CB 1.685 70.550 68.868 -0.004 0.000 1.203 321 T HN 0.695 nan 8.240 nan 0.000 0.518 322 Q N 0.828 120.625 119.800 -0.005 0.000 2.533 322 Q HA 0.503 4.843 4.340 -0.000 0.000 0.251 322 Q C 0.571 176.568 176.000 -0.004 0.000 0.966 322 Q CA -0.510 55.290 55.803 -0.005 0.000 0.714 322 Q CB 1.425 30.160 28.738 -0.006 0.000 1.284 322 Q HN 1.378 nan 8.270 nan 0.000 0.478 323 G N 3.124 111.922 108.800 -0.003 0.000 2.556 323 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.283 323 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.283 323 G C 0.527 175.425 174.900 -0.003 0.000 1.177 323 G CA 0.320 45.419 45.100 -0.002 0.000 0.978 323 G HN 0.599 nan 8.290 nan 0.000 0.554 324 N N 0.743 119.440 118.700 -0.004 0.000 2.494 324 N HA 0.078 4.818 4.740 -0.000 0.000 0.182 324 N C 1.212 176.716 175.510 -0.009 0.000 1.076 324 N CA 0.643 53.689 53.050 -0.006 0.000 0.908 324 N CB -0.118 38.365 38.487 -0.006 0.000 0.967 324 N HN 0.537 nan 8.380 nan 0.000 0.449 325 M N 0.985 120.580 119.600 -0.008 0.000 2.200 325 M HA 0.213 4.693 4.480 -0.000 0.000 0.355 325 M C 0.083 176.377 176.300 -0.011 0.000 1.283 325 M CA -0.042 55.252 55.300 -0.010 0.000 1.124 325 M CB 1.268 33.862 32.600 -0.009 0.000 1.625 325 M HN -0.191 nan 8.290 nan 0.000 0.463 326 I N 2.689 123.250 120.570 -0.014 0.000 2.421 326 I HA -0.005 4.165 4.170 -0.000 0.000 0.291 326 I C 1.040 177.149 176.117 -0.014 0.000 1.089 326 I CA 0.097 61.387 61.300 -0.016 0.000 1.354 326 I CB 0.727 38.714 38.000 -0.022 0.000 1.413 326 I HN 0.831 nan 8.210 nan 0.000 0.513 327 S N 3.413 119.106 115.700 -0.012 0.000 2.511 327 S HA 0.333 4.803 4.470 -0.000 0.000 0.214 327 S C 0.607 175.201 174.600 -0.010 0.000 0.997 327 S CA -0.136 58.058 58.200 -0.010 0.000 0.908 327 S CB 0.650 63.846 63.200 -0.007 0.000 0.803 327 S HN 0.688 nan 8.310 nan 0.000 0.504 328 G N 0.290 109.083 108.800 -0.011 0.000 2.733 328 G HA2 0.599 4.559 3.960 -0.000 0.000 0.297 328 G HA3 0.599 4.559 3.960 -0.000 0.000 0.297 328 G C -0.380 174.509 174.900 -0.018 0.000 1.422 328 G CA -0.974 44.120 45.100 -0.012 0.000 0.942 328 G HN 0.121 nan 8.290 nan 0.000 0.510 329 R N -0.274 120.213 120.500 -0.022 0.000 2.531 329 R HA 0.188 4.528 4.340 -0.000 0.000 0.316 329 R C -0.120 176.160 176.300 -0.033 0.000 0.955 329 R CA 0.427 56.507 56.100 -0.033 0.000 1.120 329 R CB 1.012 31.287 30.300 -0.042 0.000 1.361 329 R HN 0.591 nan 8.270 nan 0.000 0.534 330 D N -0.723 119.664 120.400 -0.022 0.000 2.636 330 D HA 0.073 4.713 4.640 -0.000 0.000 0.270 330 D C -0.109 176.183 176.300 -0.013 0.000 1.430 330 D CA -0.347 53.642 54.000 -0.018 0.000 0.796 330 D CB 0.346 41.138 40.800 -0.014 0.000 1.117 330 D HN -0.251 nan 8.370 nan 0.000 0.480 331 V N 0.919 120.826 119.914 -0.011 0.000 2.763 331 V HA 0.114 4.234 4.120 -0.000 0.000 0.306 331 V C 0.814 176.891 176.094 -0.028 0.000 1.059 331 V CA -0.025 62.270 62.300 -0.008 0.000 1.138 331 V CB 0.510 32.335 31.823 0.003 0.000 0.940 331 V HN 0.192 nan 8.190 nan 0.000 0.489 332 R N 3.592 124.057 120.500 -0.059 0.000 2.295 332 R HA 0.423 4.763 4.340 -0.000 0.000 0.324 332 R C 0.224 176.397 176.300 -0.211 0.000 0.968 332 R CA -0.520 55.496 56.100 -0.140 0.000 0.837 332 R CB 1.389 31.576 30.300 -0.189 0.000 1.133 332 R HN 0.649 nan 8.270 nan 0.000 0.450 333 K N 1.012 121.313 120.400 -0.165 0.000 2.373 333 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 333 K C -0.185 176.369 176.600 -0.077 0.000 1.054 333 K CA 0.107 56.353 56.287 -0.069 0.000 1.065 333 K CB 1.285 33.802 32.500 0.029 0.000 0.886 333 K HN 0.190 nan 8.250 nan 0.000 0.546 334 V N 2.156 121.944 119.914 -0.210 0.000 2.384 334 V HA 0.326 4.446 4.120 -0.000 0.000 0.287 334 V C -1.044 174.922 176.094 -0.213 0.000 1.020 334 V CA -0.794 61.460 62.300 -0.076 0.000 0.850 334 V CB 0.456 32.279 31.823 -0.001 0.000 0.987 334 V HN 0.068 nan 8.190 nan 0.000 0.436 335 Y N 3.795 124.144 120.300 0.082 0.000 2.429 335 Y HA 0.598 5.148 4.550 0.000 0.000 0.342 335 Y C 0.241 176.190 175.900 0.083 0.000 1.004 335 Y CA -0.923 57.223 58.100 0.077 0.000 1.075 335 Y CB 1.869 40.379 38.460 0.082 0.000 1.214 335 Y HN 0.434 nan 8.280 nan 0.000 0.455 336 I N 2.640 123.342 120.570 0.220 0.000 2.337 336 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 336 I C 0.763 176.970 176.117 0.150 0.000 1.046 336 I CA 0.128 61.516 61.300 0.146 0.000 1.324 336 I CB 1.073 39.123 38.000 0.082 0.000 1.409 336 I HN 0.858 nan 8.210 nan 0.000 0.494 337 T N 0.486 115.124 114.554 0.140 0.000 3.051 337 T HA 0.115 4.465 4.350 -0.000 0.000 0.255 337 T C 0.142 174.844 174.700 0.003 0.000 1.085 337 T CA 0.017 62.166 62.100 0.081 0.000 1.109 337 T CB -0.079 68.864 68.868 0.126 0.000 0.921 337 T HN 0.716 nan 8.240 nan 0.000 0.488 338 D N -0.609 119.807 120.400 0.026 0.000 2.779 338 D HA 0.149 4.789 4.640 -0.000 0.000 0.331 338 D C -0.435 175.861 176.300 -0.006 0.000 1.331 338 D CA -0.653 53.352 54.000 0.008 0.000 0.866 338 D CB 0.165 40.969 40.800 0.006 0.000 1.409 338 D HN -0.226 nan 8.370 nan 0.000 0.486 339 D N -1.109 119.261 120.400 -0.050 0.000 2.265 339 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 339 D C 0.296 176.283 176.300 -0.522 0.000 0.977 339 D CA 1.440 55.282 54.000 -0.263 0.000 0.871 339 D CB 0.069 40.684 40.800 -0.308 0.000 0.925 339 D HN 0.360 nan 8.370 nan 0.000 0.485 340 Y N -0.606 119.740 120.300 0.077 0.000 2.682 340 Y HA 0.169 4.719 4.550 -0.000 0.000 0.251 340 Y C 0.376 176.374 175.900 0.164 0.000 1.172 340 Y CA -0.408 57.759 58.100 0.112 0.000 1.186 340 Y CB 0.730 39.264 38.460 0.123 0.000 1.216 340 Y HN -0.202 nan 8.280 nan 0.000 0.540 341 T N -1.822 112.868 114.554 0.227 0.000 2.923 341 T HA 0.904 5.254 4.350 -0.000 0.000 0.311 341 T C -0.852 173.974 174.700 0.211 0.000 1.183 341 T CA -0.796 61.464 62.100 0.267 0.000 1.020 341 T CB 2.078 71.134 68.868 0.312 0.000 1.165 341 T HN 0.077 nan 8.240 nan 0.000 0.482 342 A N 1.492 124.453 122.820 0.236 0.000 2.435 342 A HA 0.869 5.189 4.320 -0.000 0.000 0.304 342 A C -0.312 177.420 177.584 0.247 0.000 1.064 342 A CA -0.913 51.255 52.037 0.219 0.000 0.727 342 A CB 1.788 20.897 19.000 0.181 0.000 1.284 342 A HN 0.943 nan 8.150 nan 0.000 0.415 343 T N 0.880 115.590 114.554 0.261 0.000 2.848 343 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 343 T C 0.056 174.917 174.700 0.268 0.000 0.995 343 T CA -0.129 62.112 62.100 0.235 0.000 0.970 343 T CB 1.736 70.725 68.868 0.200 0.000 0.976 343 T HN 1.155 nan 8.240 nan 0.000 0.441 344 G N 2.250 111.176 108.800 0.210 0.000 2.461 344 G HA2 0.758 4.718 3.960 -0.000 0.000 0.323 344 G HA3 0.758 4.718 3.960 -0.000 0.000 0.323 344 G C -0.943 174.063 174.900 0.176 0.000 1.229 344 G CA -0.699 44.521 45.100 0.200 0.000 0.941 344 G HN 0.742 nan 8.290 nan 0.000 0.477 345 I N 1.008 121.687 120.570 0.182 0.000 2.582 345 I HA 0.627 4.797 4.170 -0.000 0.000 0.292 345 I C 0.167 176.344 176.117 0.100 0.000 1.066 345 I CA -1.058 60.322 61.300 0.135 0.000 1.053 345 I CB 2.216 40.294 38.000 0.129 0.000 1.241 345 I HN 0.593 nan 8.210 nan 0.000 0.421 346 A N 3.665 126.532 122.820 0.078 0.000 2.330 346 A HA 1.014 5.334 4.320 -0.000 0.000 0.329 346 A C 0.199 177.799 177.584 0.027 0.000 1.135 346 A CA 0.074 52.144 52.037 0.056 0.000 0.817 346 A CB 1.465 20.503 19.000 0.063 0.000 1.269 346 A HN 1.259 nan 8.150 nan 0.000 0.469 347 G N -0.740 108.068 108.800 0.014 0.000 2.384 347 G HA2 0.160 4.120 3.960 -0.000 0.000 0.204 347 G HA3 0.160 4.120 3.960 -0.000 0.000 0.204 347 G C -0.139 174.744 174.900 -0.029 0.000 1.237 347 G CA -0.282 44.811 45.100 -0.010 0.000 1.060 347 G HN 1.392 nan 8.290 nan 0.000 0.514 348 T N 1.706 116.227 114.554 -0.056 0.000 2.831 348 T HA 0.428 4.778 4.350 -0.000 0.000 0.291 348 T C 1.804 176.458 174.700 -0.077 0.000 0.981 348 T CA 1.143 63.204 62.100 -0.065 0.000 1.174 348 T CB 1.149 69.964 68.868 -0.089 0.000 0.929 348 T HN 1.711 nan 8.240 nan 0.000 0.532 349 A N 4.052 126.845 122.820 -0.046 0.000 1.902 349 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 349 A C 2.575 180.126 177.584 -0.056 0.000 1.181 349 A CA 1.595 53.612 52.037 -0.033 0.000 0.623 349 A CB -1.063 17.933 19.000 -0.007 0.000 0.818 349 A HN 0.943 nan 8.150 nan 0.000 0.443 350 A N -0.574 122.208 122.820 -0.063 0.000 1.908 350 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 350 A C 2.231 179.739 177.584 -0.127 0.000 1.181 350 A CA 2.020 54.015 52.037 -0.070 0.000 0.627 350 A CB -0.956 18.009 19.000 -0.058 0.000 0.818 350 A HN 0.443 nan 8.150 nan 0.000 0.445 351 V N -0.408 119.384 119.914 -0.202 0.000 2.453 351 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 351 V C 3.010 178.781 176.094 -0.537 0.000 1.048 351 V CA 1.705 63.767 62.300 -0.398 0.000 1.049 351 V CB -1.164 30.382 31.823 -0.461 0.000 0.672 351 V HN 0.623 nan 8.190 nan 0.000 0.457 352 A N -0.023 122.600 122.820 -0.328 0.000 1.877 352 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 352 A C 2.379 179.908 177.584 -0.092 0.000 1.186 352 A CA 2.092 54.013 52.037 -0.194 0.000 0.620 352 A CB -0.659 18.304 19.000 -0.061 0.000 0.822 352 A HN 0.331 nan 8.150 nan 0.000 0.443 353 V N -0.064 119.812 119.914 -0.063 0.000 2.427 353 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 353 V C 2.483 178.528 176.094 -0.083 0.000 1.051 353 V CA 2.175 64.449 62.300 -0.043 0.000 1.048 353 V CB -0.694 31.142 31.823 0.022 0.000 0.666 353 V HN 0.742 nan 8.190 nan 0.000 0.456 354 E N -0.222 119.938 120.200 -0.066 0.000 2.058 354 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 354 E C 2.202 178.864 176.600 0.104 0.000 0.997 354 E CA 1.522 57.917 56.400 -0.008 0.000 0.801 354 E CB -0.117 29.570 29.700 -0.022 0.000 0.746 354 E HN 0.483 nan 8.360 nan 0.000 0.450 355 F N 0.763 120.649 119.950 -0.106 0.000 2.126 355 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 355 F C 2.438 178.158 175.800 -0.133 0.000 1.096 355 F CA 1.071 58.998 58.000 -0.122 0.000 1.255 355 F CB -1.296 37.615 39.000 -0.150 0.000 0.997 355 F HN 0.112 nan 8.300 nan 0.000 0.479 356 A N -0.285 122.521 122.820 -0.023 0.000 1.877 356 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 356 A C 2.411 179.895 177.584 -0.166 0.000 1.186 356 A CA 1.749 53.657 52.037 -0.215 0.000 0.620 356 A CB -0.781 17.725 19.000 -0.823 0.000 0.822 356 A HN 0.303 nan 8.150 nan 0.000 0.443 357 R N -1.111 119.283 120.500 -0.177 0.000 2.073 357 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 357 R C 2.025 178.311 176.300 -0.023 0.000 1.134 357 R CA 1.578 57.623 56.100 -0.092 0.000 0.952 357 R CB -0.384 29.875 30.300 -0.068 0.000 0.850 357 R HN 0.409 nan 8.270 nan 0.000 0.433 358 L N -0.070 121.161 121.223 0.012 0.000 2.056 358 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 358 L C 1.973 178.865 176.870 0.037 0.000 1.078 358 L CA 1.687 56.539 54.840 0.020 0.000 0.749 358 L CB -0.864 41.217 42.059 0.037 0.000 0.901 358 L HN 0.226 nan 8.230 nan 0.000 0.433 359 Y N 0.157 120.396 120.300 -0.102 0.000 2.181 359 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 359 Y C 2.374 178.231 175.900 -0.072 0.000 1.146 359 Y CA 1.614 59.643 58.100 -0.119 0.000 1.164 359 Y CB -0.677 37.688 38.460 -0.159 0.000 0.982 359 Y HN 0.228 nan 8.280 nan 0.000 0.515 360 A N -0.899 121.864 122.820 -0.094 0.000 1.933 360 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 360 A C 2.393 179.914 177.584 -0.105 0.000 1.175 360 A CA 1.855 53.804 52.037 -0.146 0.000 0.628 360 A CB -1.264 17.708 19.000 -0.047 0.000 0.814 360 A HN 0.323 nan 8.150 nan 0.000 0.444 361 V N -0.058 119.821 119.914 -0.058 0.000 2.343 361 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 361 V C 2.517 178.599 176.094 -0.020 0.000 1.051 361 V CA 2.301 64.583 62.300 -0.030 0.000 1.036 361 V CB -0.625 31.178 31.823 -0.032 0.000 0.654 361 V HN 0.781 nan 8.190 nan 0.000 0.451 362 E N -0.316 119.850 120.200 -0.057 0.000 2.077 362 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 362 E C 2.168 178.770 176.600 0.002 0.000 0.989 362 E CA 1.191 57.577 56.400 -0.024 0.000 0.800 362 E CB -0.037 29.643 29.700 -0.033 0.000 0.746 362 E HN 0.367 nan 8.360 nan 0.000 0.452 363 L N 1.310 122.443 121.223 -0.150 0.000 2.017 363 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 363 L C 2.341 179.221 176.870 0.016 0.000 1.073 363 L CA 1.899 56.655 54.840 -0.140 0.000 0.745 363 L CB -0.759 41.111 42.059 -0.313 0.000 0.894 363 L HN 0.214 nan 8.230 nan 0.000 0.432 364 E N -1.801 118.408 120.200 0.015 0.000 2.152 364 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 364 E C 2.176 178.835 176.600 0.098 0.000 0.983 364 E CA 0.794 57.224 56.400 0.051 0.000 0.818 364 E CB 0.023 29.741 29.700 0.031 0.000 0.758 364 E HN 0.568 nan 8.360 nan 0.000 0.467 365 H N -0.808 118.272 119.070 0.017 0.000 2.321 365 H HA -0.207 4.349 4.556 0.000 0.000 0.300 365 H C 1.788 177.136 175.328 0.033 0.000 1.087 365 H CA 2.266 58.325 56.048 0.019 0.000 1.319 365 H CB -0.378 29.396 29.762 0.020 0.000 1.379 365 H HN 0.283 nan 8.280 nan 0.000 0.501 366 Y N 1.114 121.429 120.300 0.025 0.000 2.145 366 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 366 Y C 2.707 178.570 175.900 -0.061 0.000 1.145 366 Y CA 2.139 60.216 58.100 -0.038 0.000 1.148 366 Y CB -0.238 38.220 38.460 -0.003 0.000 0.981 366 Y HN 0.390 nan 8.280 nan 0.000 0.507 367 E N 0.122 120.409 120.200 0.144 0.000 2.085 367 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 367 E C 2.061 178.629 176.600 -0.054 0.000 0.994 367 E CA 1.656 58.100 56.400 0.073 0.000 0.801 367 E CB -0.057 29.700 29.700 0.094 0.000 0.743 367 E HN 0.498 nan 8.360 nan 0.000 0.453 368 K N 0.027 120.379 120.400 -0.080 0.000 2.057 368 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 368 K C 2.307 178.803 176.600 -0.174 0.000 1.050 368 K CA 0.849 57.073 56.287 -0.105 0.000 0.935 368 K CB -0.037 32.410 32.500 -0.088 0.000 0.715 368 K HN 0.192 nan 8.250 nan 0.000 0.439 369 L N 0.918 121.971 121.223 -0.282 0.000 2.056 369 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 369 L C 1.914 178.604 176.870 -0.300 0.000 1.078 369 L CA 1.087 55.736 54.840 -0.318 0.000 0.749 369 L CB -0.086 41.714 42.059 -0.432 0.000 0.901 369 L HN 0.136 nan 8.230 nan 0.000 0.433 370 E N -0.661 119.298 120.200 -0.401 0.000 2.472 370 E HA 0.095 4.445 4.350 -0.000 0.000 0.196 370 E C 1.554 178.052 176.600 -0.171 0.000 1.033 370 E CA 0.767 56.957 56.400 -0.350 0.000 0.886 370 E CB 0.686 30.006 29.700 -0.634 0.000 0.944 370 E HN 0.457 nan 8.360 nan 0.000 0.492 371 G N 0.962 109.689 108.800 -0.121 0.000 2.205 371 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 371 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 371 G C 0.244 175.146 174.900 0.003 0.000 0.980 371 G CA 0.535 45.606 45.100 -0.049 0.000 0.632 371 G HN 0.309 nan 8.290 nan 0.000 0.533 372 V N 1.631 121.564 119.914 0.031 0.000 3.049 372 V HA 0.807 4.927 4.120 -0.000 0.000 0.309 372 V C -2.236 173.976 176.094 0.198 0.000 1.148 372 V CA -1.475 60.889 62.300 0.106 0.000 0.990 372 V CB 2.609 34.495 31.823 0.105 0.000 1.039 372 V HN 0.101 nan 8.190 nan 0.000 0.430 373 P HA 0.274 nan 4.420 nan 0.000 0.274 373 P C -0.382 177.030 177.300 0.186 0.000 1.246 373 P CA -0.297 62.926 63.100 0.206 0.000 0.795 373 P CB 0.845 32.639 31.700 0.157 0.000 1.006 374 L N 0.733 121.970 121.223 0.024 0.000 2.467 374 L HA 0.119 4.459 4.340 -0.000 0.000 0.270 374 L C 1.555 178.409 176.870 -0.028 0.000 1.205 374 L CA -0.099 54.622 54.840 -0.199 0.000 0.828 374 L CB 0.043 41.852 42.059 -0.416 0.000 1.101 374 L HN 0.510 nan 8.230 nan 0.000 0.479 375 T N -1.460 113.080 114.554 -0.024 0.000 2.802 375 T HA -0.030 4.320 4.350 -0.000 0.000 0.305 375 T C 0.912 175.644 174.700 0.052 0.000 1.053 375 T CA -0.272 61.880 62.100 0.086 0.000 1.058 375 T CB 0.439 69.334 68.868 0.045 0.000 0.988 375 T HN 0.430 nan 8.240 nan 0.000 0.539 376 F N 1.666 121.609 119.950 -0.013 0.000 2.126 376 F HA 0.003 4.530 4.527 0.000 0.000 0.299 376 F C 2.597 178.344 175.800 -0.089 0.000 1.096 376 F CA 1.609 59.584 58.000 -0.042 0.000 1.255 376 F CB -1.053 37.919 39.000 -0.047 0.000 0.997 376 F HN 0.773 nan 8.300 nan 0.000 0.479 377 A N -0.003 122.756 122.820 -0.101 0.000 1.933 377 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 377 A C 2.507 179.895 177.584 -0.327 0.000 1.175 377 A CA 1.696 53.585 52.037 -0.247 0.000 0.628 377 A CB -1.751 17.175 19.000 -0.123 0.000 0.814 377 A HN 0.484 nan 8.150 nan 0.000 0.444 378 G N -0.500 108.154 108.800 -0.243 0.000 2.422 378 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 378 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 378 G C 1.654 176.388 174.900 -0.277 0.000 1.140 378 G CA 0.991 45.938 45.100 -0.256 0.000 0.775 378 G HN 0.581 nan 8.290 nan 0.000 0.545 379 K N -0.071 120.145 120.400 -0.307 0.000 2.057 379 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 379 K C 2.388 178.865 176.600 -0.206 0.000 1.049 379 K CA 0.831 56.978 56.287 -0.233 0.000 0.931 379 K CB -0.227 32.106 32.500 -0.278 0.000 0.714 379 K HN 0.304 nan 8.250 nan 0.000 0.440 380 I N 1.494 121.790 120.570 -0.456 0.000 2.127 380 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 380 I C 2.280 178.202 176.117 -0.325 0.000 1.075 380 I CA 1.207 62.265 61.300 -0.404 0.000 1.334 380 I CB -0.381 37.177 38.000 -0.737 0.000 1.040 380 I HN 0.213 nan 8.210 nan 0.000 0.405 381 N N 0.804 119.268 118.700 -0.393 0.000 2.104 381 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 381 N C 1.919 177.348 175.510 -0.134 0.000 1.024 381 N CA 1.392 54.286 53.050 -0.260 0.000 0.853 381 N CB 0.007 38.369 38.487 -0.208 0.000 1.008 381 N HN 0.045 nan 8.380 nan 0.000 0.424 382 R N 0.186 120.619 120.500 -0.113 0.000 2.081 382 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 382 R C 1.956 178.181 176.300 -0.125 0.000 1.131 382 R CA 0.523 56.590 56.100 -0.055 0.000 0.960 382 R CB -1.410 28.902 30.300 0.021 0.000 0.856 382 R HN 0.327 nan 8.270 nan 0.000 0.436 383 L N 0.712 121.785 121.223 -0.251 0.000 2.056 383 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 383 L C 2.080 178.615 176.870 -0.559 0.000 1.078 383 L CA 1.966 56.377 54.840 -0.716 0.000 0.749 383 L CB -0.930 40.437 42.059 -1.154 0.000 0.901 383 L HN 0.164 nan 8.230 nan 0.000 0.433 384 A N -0.335 122.375 122.820 -0.184 0.000 1.902 384 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 384 A C 2.286 179.860 177.584 -0.017 0.000 1.181 384 A CA 2.122 54.215 52.037 0.093 0.000 0.623 384 A CB -0.846 18.366 19.000 0.353 0.000 0.818 384 A HN 0.501 nan 8.150 nan 0.000 0.443 385 I N -1.121 119.413 120.570 -0.060 0.000 2.252 385 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 385 I C 2.707 178.750 176.117 -0.124 0.000 1.102 385 I CA 1.655 62.922 61.300 -0.055 0.000 1.385 385 I CB -0.218 37.757 38.000 -0.042 0.000 1.064 385 I HN 0.452 nan 8.210 nan 0.000 0.414 386 M N 0.326 119.779 119.600 -0.245 0.000 2.086 386 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 386 M C 2.311 178.351 176.300 -0.433 0.000 1.067 386 M CA 1.794 56.868 55.300 -0.377 0.000 1.116 386 M CB 0.035 32.283 32.600 -0.585 0.000 1.348 386 M HN 0.033 nan 8.290 nan 0.000 0.407 387 V N 0.375 120.023 119.914 -0.443 0.000 2.295 387 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 387 V C 2.425 178.516 176.094 -0.004 0.000 1.049 387 V CA 2.113 64.292 62.300 -0.202 0.000 1.024 387 V CB -0.923 30.829 31.823 -0.119 0.000 0.648 387 V HN 0.505 nan 8.190 nan 0.000 0.447 388 R N 1.526 122.021 120.500 -0.008 0.000 2.103 388 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 388 R C 2.165 178.483 176.300 0.029 0.000 1.142 388 R CA 1.973 58.092 56.100 0.031 0.000 0.960 388 R CB -1.407 28.913 30.300 0.034 0.000 0.858 388 R HN 0.461 nan 8.270 nan 0.000 0.439 389 G N -0.760 108.044 108.800 0.007 0.000 2.501 389 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 389 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 389 G C 1.268 176.206 174.900 0.063 0.000 1.114 389 G CA 0.919 46.032 45.100 0.023 0.000 0.757 389 G HN 0.494 nan 8.290 nan 0.000 0.559 390 N N -0.550 118.216 118.700 0.110 0.000 2.236 390 N HA 0.103 4.843 4.740 -0.000 0.000 0.196 390 N C 1.770 177.335 175.510 0.090 0.000 1.114 390 N CA -0.247 52.889 53.050 0.142 0.000 0.859 390 N CB 0.003 38.674 38.487 0.306 0.000 0.982 390 N HN 0.133 nan 8.380 nan 0.000 0.493 391 L N 0.653 121.918 121.223 0.071 0.000 2.013 391 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 391 L C 2.042 178.933 176.870 0.036 0.000 1.073 391 L CA 2.082 56.953 54.840 0.052 0.000 0.753 391 L CB -1.089 40.996 42.059 0.043 0.000 0.890 391 L HN 0.202 nan 8.230 nan 0.000 0.432 392 A N -0.462 122.376 122.820 0.031 0.000 1.865 392 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 392 A C 2.471 180.065 177.584 0.017 0.000 1.191 392 A CA 2.299 54.349 52.037 0.021 0.000 0.623 392 A CB -1.373 17.638 19.000 0.019 0.000 0.826 392 A HN 0.612 nan 8.150 nan 0.000 0.444 393 A N -0.342 122.489 122.820 0.019 0.000 1.940 393 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 393 A C 2.475 180.061 177.584 0.003 0.000 1.176 393 A CA 2.177 54.218 52.037 0.008 0.000 0.631 393 A CB -0.975 18.028 19.000 0.005 0.000 0.814 393 A HN 1.144 nan 8.150 nan 0.000 0.446 394 A N -0.819 122.009 122.820 0.012 0.000 1.969 394 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 394 A C 2.142 179.731 177.584 0.008 0.000 1.169 394 A CA 1.632 53.675 52.037 0.009 0.000 0.635 394 A CB -0.483 18.534 19.000 0.028 0.000 0.810 394 A HN 0.526 nan 8.150 nan 0.000 0.445 395 M N -0.944 118.662 119.600 0.011 0.000 2.557 395 M HA -0.054 4.426 4.480 -0.000 0.000 0.259 395 M C 1.533 177.835 176.300 0.004 0.000 1.086 395 M CA 0.760 56.065 55.300 0.009 0.000 1.096 395 M CB 0.052 32.658 32.600 0.010 0.000 1.424 395 M HN 0.429 nan 8.290 nan 0.000 0.488 396 Q N -0.462 119.339 119.800 0.002 0.000 2.246 396 Q HA 0.157 4.497 4.340 -0.000 0.000 0.202 396 Q C 0.889 176.886 176.000 -0.006 0.000 0.883 396 Q CA 0.256 56.058 55.803 -0.002 0.000 0.952 396 Q CB 0.668 29.405 28.738 -0.002 0.000 1.078 396 Q HN 0.679 nan 8.270 nan 0.000 0.493 397 G N 0.653 109.448 108.800 -0.007 0.000 2.157 397 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 397 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 397 G C 0.225 175.113 174.900 -0.021 0.000 0.979 397 G CA -0.171 44.922 45.100 -0.011 0.000 0.650 397 G HN 0.297 nan 8.290 nan 0.000 0.529 398 L N 0.467 121.673 121.223 -0.027 0.000 2.791 398 L HA 0.525 4.865 4.340 -0.000 0.000 0.239 398 L C 1.100 177.930 176.870 -0.066 0.000 1.203 398 L CA -0.491 54.319 54.840 -0.050 0.000 1.002 398 L CB 0.261 42.289 42.059 -0.051 0.000 1.295 398 L HN 0.444 nan 8.230 nan 0.000 0.504 399 L N 1.321 122.520 121.223 -0.039 0.000 2.499 399 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 399 L C 0.162 176.999 176.870 -0.056 0.000 1.195 399 L CA 0.350 55.172 54.840 -0.029 0.000 0.882 399 L CB 0.329 42.388 42.059 -0.000 0.000 1.133 399 L HN 0.201 nan 8.230 nan 0.000 0.483 400 A N 6.538 129.319 122.820 -0.064 0.000 2.398 400 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 400 A C -1.379 176.244 177.584 0.065 0.000 1.041 400 A CA -0.583 51.406 52.037 -0.079 0.000 0.711 400 A CB 1.056 19.867 19.000 -0.315 0.000 1.240 400 A HN 0.693 nan 8.150 nan 0.000 0.420 401 L N 4.268 125.541 121.223 0.083 0.000 2.349 401 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 401 L C -2.365 174.581 176.870 0.126 0.000 0.996 401 L CA -1.842 53.075 54.840 0.129 0.000 0.825 401 L CB 2.832 44.962 42.059 0.119 0.000 1.243 401 L HN 0.544 nan 8.230 nan 0.000 0.412 402 P HA 0.378 nan 4.420 nan 0.000 0.283 402 P C -1.449 175.962 177.300 0.184 0.000 1.271 402 P CA -0.701 62.433 63.100 0.057 0.000 0.841 402 P CB 2.649 34.241 31.700 -0.180 0.000 1.122 403 L N 2.049 123.384 121.223 0.187 0.000 2.381 403 L HA 0.553 4.893 4.340 -0.000 0.000 0.274 403 L C -1.388 175.631 176.870 0.247 0.000 0.988 403 L CA -0.914 54.080 54.840 0.256 0.000 0.824 403 L CB 1.437 43.612 42.059 0.193 0.000 1.263 403 L HN 0.181 nan 8.230 nan 0.000 0.410 404 L N 5.014 126.438 121.223 0.335 0.000 2.322 404 L HA 0.954 5.294 4.340 -0.000 0.000 0.281 404 L C -0.730 176.329 176.870 0.314 0.000 1.014 404 L CA -0.069 54.962 54.840 0.319 0.000 0.815 404 L CB 1.564 43.861 42.059 0.397 0.000 1.247 404 L HN 0.796 nan 8.230 nan 0.000 0.421 405 A N 3.063 126.061 122.820 0.297 0.000 2.386 405 A HA 0.977 5.297 4.320 -0.000 0.000 0.311 405 A C -0.403 177.358 177.584 0.295 0.000 1.068 405 A CA 0.131 52.325 52.037 0.261 0.000 0.743 405 A CB 1.508 20.631 19.000 0.205 0.000 1.258 405 A HN 1.023 nan 8.150 nan 0.000 0.429 406 G N -0.727 108.199 108.800 0.210 0.000 2.608 406 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 406 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 406 G C -2.175 172.719 174.900 -0.009 0.000 1.425 406 G CA -0.421 44.790 45.100 0.184 0.000 0.787 406 G HN 1.095 nan 8.290 nan 0.000 0.484 407 Y N 0.866 121.122 120.300 -0.074 0.000 2.338 407 Y HA 0.541 5.091 4.550 0.000 0.000 0.333 407 Y C -1.047 174.693 175.900 -0.267 0.000 0.968 407 Y CA -0.935 57.082 58.100 -0.139 0.000 1.123 407 Y CB 2.203 40.695 38.460 0.054 0.000 1.165 407 Y HN 0.458 nan 8.280 nan 0.000 0.452 408 D N 6.779 126.740 120.400 -0.731 0.000 2.380 408 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 408 D C 1.289 177.257 176.300 -0.553 0.000 1.154 408 D CA -0.173 53.492 54.000 -0.560 0.000 0.859 408 D CB 0.537 41.031 40.800 -0.511 0.000 1.045 408 D HN 0.731 nan 8.370 nan 0.000 0.495 409 I N 1.548 121.809 120.570 -0.516 0.000 2.454 409 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 409 I C 0.783 176.681 176.117 -0.366 0.000 1.156 409 I CA 0.916 61.937 61.300 -0.466 0.000 1.433 409 I CB -0.258 37.337 38.000 -0.675 0.000 1.082 409 I HN 0.282 nan 8.210 nan 0.000 0.432 410 H N 1.835 120.823 119.070 -0.137 0.000 2.539 410 H HA 0.479 5.035 4.556 -0.000 0.000 0.269 410 H C 1.139 176.404 175.328 -0.105 0.000 0.980 410 H CA 0.067 56.060 56.048 -0.091 0.000 1.152 410 H CB -0.325 29.403 29.762 -0.056 0.000 1.407 410 H HN 0.424 nan 8.280 nan 0.000 0.564 411 A N 1.203 123.962 122.820 -0.102 0.000 2.445 411 A HA 0.187 4.507 4.320 -0.000 0.000 0.242 411 A C 1.598 179.135 177.584 -0.079 0.000 1.075 411 A CA 0.315 52.281 52.037 -0.119 0.000 0.777 411 A CB 0.464 19.319 19.000 -0.241 0.000 1.013 411 A HN 0.418 nan 8.150 nan 0.000 0.493 412 S N 1.054 116.721 115.700 -0.055 0.000 2.343 412 S HA -0.134 4.336 4.470 -0.000 0.000 0.219 412 S C 0.644 175.219 174.600 -0.042 0.000 1.033 412 S CA 1.372 59.551 58.200 -0.035 0.000 1.014 412 S CB -0.457 62.728 63.200 -0.026 0.000 0.915 412 S HN 0.839 nan 8.310 nan 0.000 0.435 413 D N 2.753 123.118 120.400 -0.058 0.000 2.396 413 D HA 0.413 5.053 4.640 -0.000 0.000 0.225 413 D C -2.024 174.230 176.300 -0.077 0.000 1.121 413 D CA -2.659 51.311 54.000 -0.051 0.000 0.853 413 D CB 1.452 42.228 40.800 -0.040 0.000 1.043 413 D HN -0.067 nan 8.370 nan 0.000 0.500 414 P HA -0.182 nan 4.420 nan 0.000 0.216 414 P C 1.246 178.553 177.300 0.012 0.000 1.150 414 P CA 0.972 64.070 63.100 -0.003 0.000 0.843 414 P CB 0.265 32.009 31.700 0.073 0.000 0.787 415 Q N -0.656 119.146 119.800 0.005 0.000 2.226 415 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 415 Q C 1.694 177.670 176.000 -0.040 0.000 0.975 415 Q CA 1.798 57.605 55.803 0.006 0.000 0.866 415 Q CB -0.608 28.136 28.738 0.011 0.000 0.915 415 Q HN 0.367 nan 8.270 nan 0.000 0.440 416 S N -1.858 113.795 115.700 -0.078 0.000 2.593 416 S HA 0.397 4.867 4.470 -0.000 0.000 0.236 416 S C 1.418 175.895 174.600 -0.205 0.000 0.991 416 S CA 0.211 58.346 58.200 -0.108 0.000 0.963 416 S CB 0.634 63.791 63.200 -0.071 0.000 0.865 416 S HN 0.218 nan 8.310 nan 0.000 0.488 417 A N 1.375 123.996 122.820 -0.331 0.000 2.216 417 A HA 0.425 4.745 4.320 -0.000 0.000 0.214 417 A C 1.372 178.567 177.584 -0.647 0.000 1.160 417 A CA 0.470 52.144 52.037 -0.606 0.000 0.725 417 A CB -1.119 17.237 19.000 -1.073 0.000 0.784 417 A HN 0.697 nan 8.150 nan 0.000 0.472 418 G N -0.071 108.499 108.800 -0.383 0.000 2.441 418 G HA2 0.441 4.401 3.960 -0.000 0.000 0.243 418 G HA3 0.441 4.401 3.960 -0.000 0.000 0.243 418 G C -0.086 174.664 174.900 -0.250 0.000 1.281 418 G CA -0.403 44.551 45.100 -0.243 0.000 0.854 418 G HN 0.278 nan 8.290 nan 0.000 0.560 419 R N 1.082 121.438 120.500 -0.240 0.000 2.621 419 R HA 0.469 4.809 4.340 -0.000 0.000 0.284 419 R C -1.013 175.294 176.300 0.011 0.000 0.998 419 R CA -0.719 55.257 56.100 -0.207 0.000 0.895 419 R CB 2.208 32.130 30.300 -0.631 0.000 1.195 419 R HN 0.476 nan 8.270 nan 0.000 0.450 420 I N 2.200 122.814 120.570 0.073 0.000 2.499 420 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 420 I C -0.629 175.570 176.117 0.137 0.000 1.048 420 I CA -1.044 60.331 61.300 0.126 0.000 1.062 420 I CB 2.433 40.480 38.000 0.078 0.000 1.238 420 I HN 0.095 nan 8.210 nan 0.000 0.426 421 V N 4.563 124.584 119.914 0.178 0.000 2.638 421 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 421 V C -0.031 176.070 176.094 0.012 0.000 1.052 421 V CA -0.565 61.777 62.300 0.069 0.000 0.885 421 V CB 1.955 33.811 31.823 0.055 0.000 0.999 421 V HN 0.854 nan 8.190 nan 0.000 0.424 422 S N 3.565 119.189 115.700 -0.126 0.000 2.681 422 S HA 0.909 5.379 4.470 -0.000 0.000 0.299 422 S C -1.036 173.360 174.600 -0.341 0.000 1.113 422 S CA -0.609 57.564 58.200 -0.046 0.000 1.013 422 S CB 1.770 64.979 63.200 0.015 0.000 1.076 422 S HN 0.369 nan 8.310 nan 0.000 0.534 423 F N 0.264 120.261 119.950 0.078 0.000 2.588 423 F HA 0.486 5.013 4.527 -0.000 0.000 0.310 423 F C -0.351 175.479 175.800 0.050 0.000 1.082 423 F CA -0.802 57.246 58.000 0.079 0.000 0.929 423 F CB 1.961 40.996 39.000 0.057 0.000 1.254 423 F HN 0.779 nan 8.300 nan 0.000 0.455 424 D N 0.679 121.198 120.400 0.198 0.000 2.442 424 D HA 0.548 5.188 4.640 -0.000 0.000 0.254 424 D C 0.744 177.125 176.300 0.135 0.000 1.069 424 D CA -0.625 53.448 54.000 0.121 0.000 1.017 424 D CB 1.055 41.885 40.800 0.050 0.000 1.172 424 D HN 0.539 nan 8.370 nan 0.000 0.561 425 A N -0.084 122.792 122.820 0.093 0.000 2.024 425 A HA 0.059 4.379 4.320 -0.000 0.000 0.220 425 A C 1.952 179.585 177.584 0.082 0.000 1.164 425 A CA 1.905 53.994 52.037 0.087 0.000 0.643 425 A CB -1.164 17.872 19.000 0.060 0.000 0.806 425 A HN 0.702 nan 8.150 nan 0.000 0.451 426 A N -2.148 120.714 122.820 0.069 0.000 2.275 426 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 426 A C 1.648 179.280 177.584 0.081 0.000 1.201 426 A CA 1.069 53.142 52.037 0.059 0.000 0.843 426 A CB -0.738 18.282 19.000 0.033 0.000 0.873 426 A HN 1.836 nan 8.150 nan 0.000 0.492 427 G N -1.712 107.165 108.800 0.128 0.000 2.159 427 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.227 427 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.227 427 G C 0.656 175.707 174.900 0.251 0.000 0.986 427 G CA 0.077 45.292 45.100 0.192 0.000 0.651 427 G HN 1.370 nan 8.290 nan 0.000 0.523 428 G N 0.302 109.178 108.800 0.126 0.000 2.442 428 G HA2 0.510 4.470 3.960 -0.000 0.000 0.249 428 G HA3 0.510 4.470 3.960 -0.000 0.000 0.249 428 G C 0.472 175.361 174.900 -0.019 0.000 1.263 428 G CA 0.198 45.280 45.100 -0.030 0.000 0.846 428 G HN 0.976 nan 8.290 nan 0.000 0.555 429 W N 0.954 122.143 121.300 -0.185 0.000 2.902 429 W HA 0.686 5.346 4.660 -0.000 0.000 0.346 429 W C -1.220 175.102 176.519 -0.330 0.000 1.139 429 W CA -1.631 55.427 57.345 -0.479 0.000 1.139 429 W CB 1.569 30.623 29.460 -0.676 0.000 1.439 429 W HN 0.491 nan 8.180 nan 0.000 0.558 430 N N 0.845 119.472 118.700 -0.121 0.000 2.503 430 N HA 0.357 5.097 4.740 -0.000 0.000 0.287 430 N C -1.837 173.696 175.510 0.039 0.000 1.096 430 N CA -0.436 52.559 53.050 -0.091 0.000 0.936 430 N CB 1.781 40.173 38.487 -0.159 0.000 1.570 430 N HN 0.456 nan 8.380 nan 0.000 0.504 431 I N 1.965 122.630 120.570 0.158 0.000 2.452 431 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 431 I C 0.577 176.715 176.117 0.034 0.000 1.079 431 I CA -0.266 61.112 61.300 0.130 0.000 1.387 431 I CB 0.625 38.735 38.000 0.184 0.000 1.404 431 I HN 0.573 nan 8.210 nan 0.000 0.522 432 E N 6.655 126.857 120.200 0.003 0.000 2.360 432 E HA 0.022 4.372 4.350 -0.000 0.000 0.269 432 E C 0.257 176.821 176.600 -0.061 0.000 1.022 432 E CA 0.404 56.772 56.400 -0.053 0.000 0.887 432 E CB 0.682 30.338 29.700 -0.073 0.000 0.990 432 E HN 0.491 nan 8.360 nan 0.000 0.426 433 E N 3.624 123.770 120.200 -0.090 0.000 2.514 433 E HA 0.031 4.381 4.350 -0.000 0.000 0.215 433 E C 0.141 176.676 176.600 -0.109 0.000 0.946 433 E CA 0.028 56.383 56.400 -0.075 0.000 1.038 433 E CB 0.440 30.108 29.700 -0.053 0.000 1.069 433 E HN 0.613 nan 8.360 nan 0.000 0.503 434 E N 0.880 120.958 120.200 -0.204 0.000 2.502 434 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 434 E C 1.066 177.416 176.600 -0.416 0.000 1.062 434 E CA 0.564 56.789 56.400 -0.291 0.000 0.867 434 E CB 0.482 29.929 29.700 -0.422 0.000 0.888 434 E HN 0.369 nan 8.360 nan 0.000 0.510 435 G N 1.350 109.963 108.800 -0.312 0.000 2.258 435 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.233 435 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.233 435 G C 0.017 174.746 174.900 -0.286 0.000 1.006 435 G CA 0.417 45.347 45.100 -0.283 0.000 0.620 435 G HN 0.365 nan 8.290 nan 0.000 0.511 436 Y N -1.824 118.293 120.300 -0.304 0.000 2.656 436 Y HA 0.872 5.422 4.550 -0.000 0.000 0.334 436 Y C -0.707 175.137 175.900 -0.092 0.000 1.179 436 Y CA -1.168 56.821 58.100 -0.185 0.000 1.050 436 Y CB 0.964 39.270 38.460 -0.257 0.000 1.308 436 Y HN 0.460 nan 8.280 nan 0.000 0.456 437 Q N 1.314 121.223 119.800 0.182 0.000 2.630 437 Q HA 0.887 5.227 4.340 -0.000 0.000 0.295 437 Q C -2.058 174.039 176.000 0.160 0.000 0.944 437 Q CA -0.144 55.732 55.803 0.122 0.000 0.766 437 Q CB 2.535 31.300 28.738 0.044 0.000 1.471 437 Q HN 1.446 nan 8.270 nan 0.000 0.416 438 A N 0.400 123.296 122.820 0.126 0.000 2.604 438 A HA 0.813 5.133 4.320 -0.000 0.000 0.295 438 A C -1.433 176.208 177.584 0.094 0.000 1.067 438 A CA 0.020 52.126 52.037 0.116 0.000 0.683 438 A CB 1.094 20.162 19.000 0.113 0.000 1.281 438 A HN 1.257 nan 8.150 nan 0.000 0.407 439 V N -1.314 118.657 119.914 0.095 0.000 3.040 439 V HA 1.044 5.164 4.120 -0.000 0.000 0.312 439 V C 0.318 176.458 176.094 0.076 0.000 1.115 439 V CA -0.098 62.253 62.300 0.085 0.000 0.998 439 V CB 0.937 32.821 31.823 0.102 0.000 1.042 439 V HN 2.928 nan 8.190 nan 0.000 0.433 440 G N 1.785 110.623 108.800 0.063 0.000 2.479 440 G HA2 0.132 4.092 3.960 -0.000 0.000 0.686 440 G HA3 0.132 4.092 3.960 -0.000 0.000 0.686 440 G C 0.426 175.357 174.900 0.052 0.000 1.295 440 G CA 0.312 45.446 45.100 0.058 0.000 0.922 440 G HN 2.231 nan 8.290 nan 0.000 0.582 441 S N -1.184 114.550 115.700 0.056 0.000 2.469 441 S HA 0.157 4.627 4.470 -0.000 0.000 0.238 441 S C 2.059 176.724 174.600 0.107 0.000 0.998 441 S CA 1.890 60.128 58.200 0.064 0.000 0.957 441 S CB 0.106 63.345 63.200 0.065 0.000 0.764 441 S HN 2.103 nan 8.310 nan 0.000 0.514 442 G N 1.208 110.087 108.800 0.131 0.000 3.233 442 G HA2 0.214 4.174 3.960 -0.000 0.000 0.234 442 G HA3 0.214 4.174 3.960 -0.000 0.000 0.234 442 G C 1.275 176.273 174.900 0.165 0.000 1.137 442 G CA 0.321 45.565 45.100 0.239 0.000 0.763 442 G HN 0.631 nan 8.290 nan 0.000 0.549 443 S N 0.541 116.282 115.700 0.070 0.000 2.383 443 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 443 S C 2.158 176.757 174.600 -0.003 0.000 1.030 443 S CA 0.755 58.983 58.200 0.046 0.000 1.002 443 S CB -0.226 62.998 63.200 0.040 0.000 0.829 443 S HN 0.077 nan 8.310 nan 0.000 0.467 444 L N 0.456 121.598 121.223 -0.135 0.000 2.093 444 L HA 0.209 4.549 4.340 -0.000 0.000 0.208 444 L C 2.263 179.022 176.870 -0.184 0.000 1.085 444 L CA 1.233 55.942 54.840 -0.218 0.000 0.755 444 L CB -1.510 40.315 42.059 -0.390 0.000 0.904 444 L HN 0.265 nan 8.230 nan 0.000 0.435 445 F N -0.396 119.570 119.950 0.027 0.000 2.146 445 F HA -0.121 4.406 4.527 0.000 0.000 0.298 445 F C 2.474 178.287 175.800 0.021 0.000 1.096 445 F CA 0.980 58.992 58.000 0.020 0.000 1.275 445 F CB -1.331 37.676 39.000 0.011 0.000 1.008 445 F HN 0.059 nan 8.300 nan 0.000 0.480 446 A N 0.088 123.028 122.820 0.201 0.000 1.877 446 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 446 A C 2.259 179.875 177.584 0.053 0.000 1.186 446 A CA 1.634 53.742 52.037 0.117 0.000 0.620 446 A CB -0.647 18.418 19.000 0.107 0.000 0.822 446 A HN 0.311 nan 8.150 nan 0.000 0.443 447 K N -0.133 120.309 120.400 0.070 0.000 2.148 447 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 447 K C 2.255 178.887 176.600 0.053 0.000 1.050 447 K CA 1.382 57.726 56.287 0.096 0.000 0.942 447 K CB -0.129 32.477 32.500 0.176 0.000 0.724 447 K HN 0.438 nan 8.250 nan 0.000 0.446 448 S N 0.342 116.076 115.700 0.057 0.000 2.406 448 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 448 S C 1.975 176.596 174.600 0.036 0.000 1.020 448 S CA 1.130 59.365 58.200 0.058 0.000 0.965 448 S CB -0.039 63.205 63.200 0.074 0.000 0.798 448 S HN 0.305 nan 8.310 nan 0.000 0.488 449 S N 1.550 117.270 115.700 0.033 0.000 2.355 449 S HA 0.014 4.484 4.470 -0.000 0.000 0.222 449 S C 1.923 176.485 174.600 -0.063 0.000 1.031 449 S CA 0.984 59.195 58.200 0.018 0.000 0.993 449 S CB -0.333 62.897 63.200 0.051 0.000 0.859 449 S HN 0.430 nan 8.310 nan 0.000 0.453 450 M N 1.018 120.505 119.600 -0.189 0.000 2.213 450 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 450 M C 2.318 178.353 176.300 -0.442 0.000 1.062 450 M CA 1.345 56.398 55.300 -0.413 0.000 1.105 450 M CB -0.352 31.743 32.600 -0.842 0.000 1.385 450 M HN 0.335 nan 8.290 nan 0.000 0.417 451 K N 0.624 120.851 120.400 -0.288 0.000 2.103 451 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 451 K C 1.764 178.402 176.600 0.062 0.000 1.048 451 K CA 1.209 57.507 56.287 0.018 0.000 0.930 451 K CB 0.182 32.755 32.500 0.122 0.000 0.716 451 K HN 0.133 nan 8.250 nan 0.000 0.444 452 K N 0.223 120.638 120.400 0.026 0.000 2.314 452 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 452 K C 1.866 178.491 176.600 0.042 0.000 1.045 452 K CA 0.596 56.909 56.287 0.044 0.000 0.988 452 K CB 0.300 32.821 32.500 0.036 0.000 0.783 452 K HN 0.254 nan 8.250 nan 0.000 0.484 453 L N -0.808 120.431 121.223 0.028 0.000 2.513 453 L HA 0.067 4.407 4.340 -0.000 0.000 0.222 453 L C 2.002 178.914 176.870 0.070 0.000 1.096 453 L CA 0.021 54.881 54.840 0.033 0.000 0.857 453 L CB -0.260 41.808 42.059 0.014 0.000 1.026 453 L HN -0.029 nan 8.230 nan 0.000 0.469 454 Y N 1.910 122.181 120.300 -0.049 0.000 2.241 454 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 454 Y C 2.840 178.768 175.900 0.048 0.000 1.166 454 Y CA 1.387 59.490 58.100 0.006 0.000 1.203 454 Y CB -0.281 38.220 38.460 0.068 0.000 0.977 454 Y HN 0.287 nan 8.280 nan 0.000 0.529 455 S N -0.826 114.862 115.700 -0.021 0.000 2.469 455 S HA -0.218 4.252 4.470 -0.000 0.000 0.238 455 S C 1.548 176.082 174.600 -0.110 0.000 0.998 455 S CA 1.253 59.401 58.200 -0.087 0.000 0.957 455 S CB -0.493 62.705 63.200 -0.003 0.000 0.764 455 S HN 0.678 nan 8.310 nan 0.000 0.514 456 Q N 0.608 120.356 119.800 -0.087 0.000 2.451 456 Q HA 0.198 4.538 4.340 -0.000 0.000 0.206 456 Q C -0.304 175.638 176.000 -0.097 0.000 0.947 456 Q CA 0.133 55.894 55.803 -0.070 0.000 0.937 456 Q CB 0.125 28.840 28.738 -0.039 0.000 1.025 456 Q HN 0.417 nan 8.270 nan 0.000 0.511 457 V N 2.188 121.998 119.914 -0.174 0.000 2.387 457 V HA 0.009 4.129 4.120 -0.000 0.000 0.260 457 V C 1.110 177.134 176.094 -0.117 0.000 1.054 457 V CA 0.790 63.002 62.300 -0.146 0.000 0.967 457 V CB 0.654 32.363 31.823 -0.191 0.000 1.036 457 V HN 0.358 nan 8.190 nan 0.000 0.481 458 T N -0.450 114.073 114.554 -0.052 0.000 2.975 458 T HA 0.287 4.637 4.350 -0.000 0.000 0.257 458 T C 0.112 174.833 174.700 0.036 0.000 1.003 458 T CA 0.332 62.423 62.100 -0.016 0.000 0.932 458 T CB 0.276 69.129 68.868 -0.025 0.000 1.087 458 T HN 0.712 nan 8.240 nan 0.000 0.512 459 D N -1.106 119.298 120.400 0.008 0.000 2.779 459 D HA 0.441 5.081 4.640 -0.000 0.000 0.331 459 D C 1.280 177.341 176.300 -0.398 0.000 1.331 459 D CA -0.279 53.708 54.000 -0.021 0.000 0.866 459 D CB 0.271 41.044 40.800 -0.044 0.000 1.409 459 D HN -0.053 nan 8.370 nan 0.000 0.486 460 G N -0.696 107.635 108.800 -0.781 0.000 2.442 460 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 460 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 460 G C 1.014 175.596 174.900 -0.529 0.000 1.141 460 G CA 1.348 45.709 45.100 -1.232 0.000 0.763 460 G HN 0.594 nan 8.290 nan 0.000 0.554 461 D N 0.372 120.594 120.400 -0.296 0.000 2.123 461 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 461 D C 2.854 179.072 176.300 -0.137 0.000 0.976 461 D CA 1.514 55.408 54.000 -0.177 0.000 0.831 461 D CB 0.004 40.732 40.800 -0.120 0.000 0.974 461 D HN 0.363 nan 8.370 nan 0.000 0.469 462 S N -0.939 114.685 115.700 -0.127 0.000 2.402 462 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 462 S C 2.246 176.808 174.600 -0.064 0.000 1.021 462 S CA 0.905 59.056 58.200 -0.082 0.000 0.974 462 S CB -0.802 62.358 63.200 -0.067 0.000 0.800 462 S HN 0.284 nan 8.310 nan 0.000 0.484 463 G N 2.136 110.877 108.800 -0.098 0.000 2.421 463 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 463 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 463 G C 1.353 176.253 174.900 0.001 0.000 1.171 463 G CA 0.965 46.060 45.100 -0.009 0.000 0.775 463 G HN 0.460 nan 8.290 nan 0.000 0.543 464 L N 0.678 121.860 121.223 -0.068 0.000 2.042 464 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 464 L C 2.719 179.582 176.870 -0.013 0.000 1.076 464 L CA 2.216 57.038 54.840 -0.030 0.000 0.749 464 L CB -0.555 41.466 42.059 -0.063 0.000 0.893 464 L HN 0.251 nan 8.230 nan 0.000 0.432 465 R N -1.107 119.374 120.500 -0.032 0.000 2.081 465 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 465 R C 2.075 178.374 176.300 -0.001 0.000 1.131 465 R CA 1.852 57.937 56.100 -0.025 0.000 0.960 465 R CB -0.301 29.975 30.300 -0.040 0.000 0.856 465 R HN 0.353 nan 8.270 nan 0.000 0.436 466 V N 1.065 120.987 119.914 0.012 0.000 2.427 466 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 466 V C 2.457 178.579 176.094 0.046 0.000 1.051 466 V CA 1.793 64.112 62.300 0.031 0.000 1.048 466 V CB -0.534 31.323 31.823 0.056 0.000 0.666 466 V HN 0.534 nan 8.190 nan 0.000 0.456 467 A N -0.238 122.618 122.820 0.061 0.000 1.902 467 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 467 A C 2.369 179.997 177.584 0.074 0.000 1.181 467 A CA 2.007 54.089 52.037 0.074 0.000 0.623 467 A CB -0.605 18.448 19.000 0.088 0.000 0.818 467 A HN 0.340 nan 8.150 nan 0.000 0.443 468 V N -0.089 119.863 119.914 0.064 0.000 2.427 468 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 468 V C 2.474 178.631 176.094 0.105 0.000 1.051 468 V CA 2.228 64.576 62.300 0.081 0.000 1.048 468 V CB -0.641 31.214 31.823 0.054 0.000 0.666 468 V HN 0.773 nan 8.190 nan 0.000 0.456 469 E N 0.222 120.463 120.200 0.069 0.000 2.106 469 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 469 E C 2.228 178.907 176.600 0.132 0.000 0.984 469 E CA 1.121 57.569 56.400 0.081 0.000 0.806 469 E CB -0.189 29.524 29.700 0.021 0.000 0.750 469 E HN 0.570 nan 8.360 nan 0.000 0.458 470 A N 0.951 123.826 122.820 0.092 0.000 1.902 470 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 470 A C 2.157 179.808 177.584 0.111 0.000 1.181 470 A CA 1.018 53.104 52.037 0.083 0.000 0.623 470 A CB -0.614 18.412 19.000 0.043 0.000 0.818 470 A HN 0.309 nan 8.150 nan 0.000 0.443 471 L N -2.245 119.048 121.223 0.118 0.000 2.083 471 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 471 L C 2.574 179.514 176.870 0.116 0.000 1.083 471 L CA 1.687 56.594 54.840 0.111 0.000 0.752 471 L CB -0.561 41.565 42.059 0.111 0.000 0.899 471 L HN 0.610 nan 8.230 nan 0.000 0.433 472 Y N 0.867 121.188 120.300 0.035 0.000 2.200 472 Y HA -0.269 4.281 4.550 0.000 0.000 0.290 472 Y C 2.355 178.258 175.900 0.004 0.000 1.137 472 Y CA 1.645 59.758 58.100 0.022 0.000 1.163 472 Y CB -0.044 38.431 38.460 0.025 0.000 0.988 472 Y HN 0.196 nan 8.280 nan 0.000 0.518 473 D N -0.109 120.384 120.400 0.155 0.000 2.144 473 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 473 D C 2.234 178.516 176.300 -0.030 0.000 0.978 473 D CA 1.259 55.297 54.000 0.064 0.000 0.833 473 D CB -0.328 40.541 40.800 0.115 0.000 0.961 473 D HN 0.485 nan 8.370 nan 0.000 0.470 474 A N 1.182 124.021 122.820 0.033 0.000 1.877 474 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 474 A C 2.326 179.863 177.584 -0.078 0.000 1.186 474 A CA 2.159 54.231 52.037 0.059 0.000 0.620 474 A CB -0.642 18.426 19.000 0.115 0.000 0.822 474 A HN 0.233 nan 8.150 nan 0.000 0.443 475 A N -0.471 122.274 122.820 -0.125 0.000 1.969 475 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 475 A C 1.827 179.247 177.584 -0.272 0.000 1.169 475 A CA 1.985 53.911 52.037 -0.185 0.000 0.635 475 A CB -0.586 18.292 19.000 -0.203 0.000 0.810 475 A HN 0.472 nan 8.150 nan 0.000 0.445 476 D N -0.248 119.942 120.400 -0.351 0.000 2.178 476 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 476 D C 0.987 177.094 176.300 -0.322 0.000 0.980 476 D CA 1.349 55.146 54.000 -0.337 0.000 0.842 476 D CB -0.032 40.587 40.800 -0.301 0.000 0.948 476 D HN 0.426 nan 8.370 nan 0.000 0.472 477 D N -0.980 119.146 120.400 -0.456 0.000 2.417 477 D HA 0.020 4.660 4.640 -0.000 0.000 0.207 477 D C -0.348 175.589 176.300 -0.606 0.000 1.075 477 D CA 0.080 53.646 54.000 -0.723 0.000 0.851 477 D CB 0.587 40.478 40.800 -1.514 0.000 0.976 477 D HN 0.163 nan 8.370 nan 0.000 0.505 478 D N 0.156 120.357 120.400 -0.331 0.000 2.462 478 D HA 0.056 4.696 4.640 -0.000 0.000 0.245 478 D C 1.211 177.475 176.300 -0.060 0.000 1.122 478 D CA -0.389 53.567 54.000 -0.073 0.000 0.864 478 D CB 1.333 42.200 40.800 0.112 0.000 1.098 478 D HN -0.196 nan 8.370 nan 0.000 0.541 479 S N 2.463 118.134 115.700 -0.048 0.000 2.465 479 S HA -0.148 4.322 4.470 -0.000 0.000 0.241 479 S C 1.734 176.320 174.600 -0.024 0.000 1.000 479 S CA 0.728 58.901 58.200 -0.045 0.000 0.964 479 S CB -0.126 63.053 63.200 -0.034 0.000 0.763 479 S HN 0.433 nan 8.310 nan 0.000 0.512 480 A N 0.583 123.402 122.820 -0.001 0.000 2.251 480 A HA 0.332 4.652 4.320 -0.000 0.000 0.209 480 A C 0.939 178.527 177.584 0.006 0.000 1.187 480 A CA 0.268 52.309 52.037 0.007 0.000 0.823 480 A CB -0.215 18.799 19.000 0.024 0.000 0.846 480 A HN 0.448 nan 8.150 nan 0.000 0.486 481 T N 0.450 115.003 114.554 -0.002 0.000 2.794 481 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 481 T C 0.340 175.019 174.700 -0.034 0.000 0.987 481 T CA -0.010 62.088 62.100 -0.004 0.000 0.993 481 T CB 1.538 70.414 68.868 0.013 0.000 0.939 481 T HN 0.308 nan 8.240 nan 0.000 0.449 482 G N 1.675 110.458 108.800 -0.029 0.000 2.355 482 G HA2 0.528 4.488 3.960 -0.000 0.000 0.276 482 G HA3 0.528 4.488 3.960 -0.000 0.000 0.276 482 G C 0.473 175.338 174.900 -0.057 0.000 1.198 482 G CA -0.561 44.510 45.100 -0.048 0.000 0.876 482 G HN 0.860 nan 8.290 nan 0.000 0.478 483 G N 1.914 110.659 108.800 -0.091 0.000 2.557 483 G HA2 0.567 4.527 3.960 -0.000 0.000 0.292 483 G HA3 0.567 4.527 3.960 -0.000 0.000 0.292 483 G C -2.421 172.448 174.900 -0.052 0.000 1.237 483 G CA -1.107 43.937 45.100 -0.093 0.000 0.978 483 G HN 0.521 nan 8.290 nan 0.000 0.498 484 P HA 0.118 nan 4.420 nan 0.000 0.264 484 P C -0.833 176.345 177.300 -0.204 0.000 1.193 484 P CA 0.087 63.149 63.100 -0.064 0.000 0.763 484 P CB 0.775 32.601 31.700 0.210 0.000 0.810 485 D N 3.465 123.607 120.400 -0.429 0.000 2.473 485 D HA 0.096 4.736 4.640 -0.000 0.000 0.226 485 D C 0.694 176.779 176.300 -0.358 0.000 1.089 485 D CA -0.358 53.461 54.000 -0.301 0.000 0.883 485 D CB 0.474 41.128 40.800 -0.243 0.000 1.029 485 D HN -0.028 nan 8.370 nan 0.000 0.517 486 L N 3.687 124.803 121.223 -0.178 0.000 2.141 486 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 486 L C 2.394 179.242 176.870 -0.038 0.000 1.094 486 L CA 0.902 55.707 54.840 -0.058 0.000 0.763 486 L CB -0.544 41.538 42.059 0.038 0.000 0.908 486 L HN 0.344 nan 8.230 nan 0.000 0.437 487 V N -0.554 119.328 119.914 -0.052 0.000 2.307 487 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 487 V C 2.417 178.488 176.094 -0.039 0.000 1.045 487 V CA 1.675 63.955 62.300 -0.033 0.000 1.024 487 V CB -0.480 31.323 31.823 -0.033 0.000 0.651 487 V HN 0.416 nan 8.190 nan 0.000 0.449 488 R N -0.172 120.284 120.500 -0.074 0.000 2.300 488 R HA 0.251 4.591 4.340 -0.000 0.000 0.199 488 R C 1.472 177.732 176.300 -0.066 0.000 0.920 488 R CA 0.641 56.703 56.100 -0.065 0.000 1.046 488 R CB 0.177 30.431 30.300 -0.076 0.000 0.984 488 R HN 0.578 nan 8.270 nan 0.000 0.493 489 G N 2.066 110.800 108.800 -0.110 0.000 2.225 489 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 489 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 489 G C -0.060 174.760 174.900 -0.135 0.000 1.060 489 G CA -0.056 45.026 45.100 -0.030 0.000 0.833 489 G HN 0.235 nan 8.290 nan 0.000 0.498 490 I N -0.523 119.769 120.570 -0.465 0.000 2.404 490 I HA 0.733 4.903 4.170 -0.000 0.000 0.293 490 I C 0.026 175.746 176.117 -0.662 0.000 0.992 490 I CA -0.990 60.115 61.300 -0.325 0.000 1.149 490 I CB 1.245 39.135 38.000 -0.184 0.000 1.315 490 I HN -0.003 nan 8.210 nan 0.000 0.446 491 F N 4.928 124.884 119.950 0.010 0.000 2.640 491 F HA 0.572 5.099 4.527 0.000 0.000 0.324 491 F C -2.326 173.483 175.800 0.014 0.000 1.077 491 F CA -2.427 55.583 58.000 0.018 0.000 0.965 491 F CB 0.963 39.974 39.000 0.018 0.000 1.351 491 F HN 0.177 nan 8.300 nan 0.000 0.487 492 P HA 0.107 nan 4.420 nan 0.000 0.268 492 P C -0.498 176.868 177.300 0.110 0.000 1.208 492 P CA -0.080 63.094 63.100 0.124 0.000 0.777 492 P CB 0.399 32.175 31.700 0.127 0.000 0.875 493 T N -1.119 113.472 114.554 0.061 0.000 2.944 493 T HA 0.822 5.172 4.350 -0.000 0.000 0.284 493 T C -0.536 174.187 174.700 0.038 0.000 1.010 493 T CA -0.771 61.352 62.100 0.039 0.000 1.025 493 T CB 1.500 70.367 68.868 -0.002 0.000 1.079 493 T HN 0.469 nan 8.240 nan 0.000 0.516 494 A N 0.693 123.531 122.820 0.032 0.000 2.594 494 A HA 0.722 5.042 4.320 -0.000 0.000 0.295 494 A C -1.331 176.277 177.584 0.040 0.000 1.071 494 A CA -0.805 51.257 52.037 0.043 0.000 0.685 494 A CB 1.737 20.765 19.000 0.046 0.000 1.285 494 A HN 0.914 nan 8.150 nan 0.000 0.405 495 V N 2.025 121.975 119.914 0.061 0.000 2.638 495 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 495 V C -0.642 175.507 176.094 0.093 0.000 1.052 495 V CA -0.277 62.062 62.300 0.066 0.000 0.885 495 V CB 1.716 33.586 31.823 0.077 0.000 0.999 495 V HN 0.749 nan 8.190 nan 0.000 0.424 496 I N 5.356 125.977 120.570 0.085 0.000 2.474 496 I HA 0.577 4.747 4.170 -0.000 0.000 0.294 496 I C -0.870 175.319 176.117 0.119 0.000 1.005 496 I CA -0.605 60.774 61.300 0.132 0.000 1.113 496 I CB 2.015 40.078 38.000 0.106 0.000 1.289 496 I HN 0.425 nan 8.210 nan 0.000 0.436 497 I N 4.996 125.664 120.570 0.163 0.000 2.499 497 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 497 I C -1.201 174.958 176.117 0.070 0.000 1.048 497 I CA -0.539 60.823 61.300 0.104 0.000 1.062 497 I CB 1.924 40.017 38.000 0.154 0.000 1.238 497 I HN 0.565 nan 8.210 nan 0.000 0.426 498 D N 4.536 124.874 120.400 -0.103 0.000 2.867 498 D HA 0.435 5.075 4.640 -0.000 0.000 0.308 498 D C 0.789 176.577 176.300 -0.854 0.000 1.202 498 D CA -0.466 53.300 54.000 -0.389 0.000 1.035 498 D CB 0.805 41.542 40.800 -0.104 0.000 1.427 498 D HN 0.372 nan 8.370 nan 0.000 0.570 499 A N -0.539 121.713 122.820 -0.947 0.000 2.032 499 A HA -0.155 4.165 4.320 -0.000 0.000 0.221 499 A C 1.190 178.697 177.584 -0.128 0.000 1.165 499 A CA 1.778 53.433 52.037 -0.638 0.000 0.645 499 A CB -0.787 18.068 19.000 -0.241 0.000 0.807 499 A HN 0.515 nan 8.150 nan 0.000 0.453 500 D N -0.808 119.522 120.400 -0.116 0.000 2.340 500 D HA 0.357 4.997 4.640 -0.000 0.000 0.220 500 D C 1.074 177.301 176.300 -0.121 0.000 1.039 500 D CA 1.257 55.228 54.000 -0.048 0.000 0.866 500 D CB 0.079 40.849 40.800 -0.050 0.000 0.913 500 D HN 0.640 nan 8.370 nan 0.000 0.523 501 G N 0.321 108.997 108.800 -0.206 0.000 2.525 501 G HA2 0.130 4.090 3.960 -0.000 0.000 0.685 501 G HA3 0.130 4.090 3.960 -0.000 0.000 0.685 501 G C -0.710 174.037 174.900 -0.254 0.000 1.290 501 G CA -0.523 44.266 45.100 -0.518 0.000 0.915 501 G HN 0.328 nan 8.290 nan 0.000 0.548 502 A N -0.648 122.026 122.820 -0.244 0.000 2.320 502 A HA 0.849 5.169 4.320 -0.000 0.000 0.287 502 A C 0.633 178.181 177.584 -0.060 0.000 1.181 502 A CA 0.411 52.397 52.037 -0.084 0.000 0.831 502 A CB 0.633 19.611 19.000 -0.037 0.000 1.102 502 A HN 2.402 nan 8.150 nan 0.000 0.513 503 V N 0.620 120.522 119.914 -0.021 0.000 2.789 503 V HA 0.524 4.644 4.120 -0.000 0.000 0.311 503 V C -0.790 175.307 176.094 0.005 0.000 1.073 503 V CA -1.106 61.185 62.300 -0.015 0.000 0.921 503 V CB 1.940 33.751 31.823 -0.020 0.000 1.009 503 V HN 0.750 nan 8.190 nan 0.000 0.426 504 D N 2.794 123.195 120.400 0.003 0.000 2.389 504 D HA 0.289 4.929 4.640 -0.000 0.000 0.247 504 D C 0.008 176.310 176.300 0.002 0.000 1.128 504 D CA 0.253 54.258 54.000 0.007 0.000 0.884 504 D CB 2.015 42.816 40.800 0.002 0.000 1.194 504 D HN 0.547 nan 8.370 nan 0.000 0.441 505 V N 5.412 125.329 119.914 0.005 0.000 2.488 505 V HA 0.126 4.246 4.120 -0.000 0.000 0.277 505 V C -1.614 174.474 176.094 -0.011 0.000 1.046 505 V CA -1.222 61.075 62.300 -0.004 0.000 0.986 505 V CB 0.845 32.667 31.823 -0.002 0.000 0.989 505 V HN 0.452 nan 8.190 nan 0.000 0.475 506 P HA 0.039 nan 4.420 nan 0.000 0.268 506 P C 0.729 178.008 177.300 -0.034 0.000 1.205 506 P CA 0.011 63.097 63.100 -0.023 0.000 0.771 506 P CB 0.977 32.660 31.700 -0.028 0.000 0.858 507 E N 2.291 122.478 120.200 -0.021 0.000 2.130 507 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 507 E C 1.681 178.209 176.600 -0.121 0.000 0.998 507 E CA 2.013 58.396 56.400 -0.029 0.000 0.806 507 E CB -0.067 29.651 29.700 0.030 0.000 0.738 507 E HN 0.568 nan 8.360 nan 0.000 0.459 508 S N 0.267 115.906 115.700 -0.101 0.000 2.399 508 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 508 S C 1.997 176.496 174.600 -0.167 0.000 1.022 508 S CA 1.197 59.313 58.200 -0.139 0.000 0.983 508 S CB -0.304 62.846 63.200 -0.084 0.000 0.803 508 S HN 0.138 nan 8.310 nan 0.000 0.480 509 R N 1.462 121.887 120.500 -0.126 0.000 2.066 509 R HA 0.212 4.552 4.340 -0.000 0.000 0.232 509 R C 2.120 178.327 176.300 -0.154 0.000 1.131 509 R CA 1.629 57.658 56.100 -0.117 0.000 0.955 509 R CB -0.946 29.305 30.300 -0.082 0.000 0.851 509 R HN 0.572 nan 8.270 nan 0.000 0.432 510 I N 0.364 120.836 120.570 -0.163 0.000 2.226 510 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 510 I C 2.311 178.210 176.117 -0.362 0.000 1.100 510 I CA 1.397 62.594 61.300 -0.172 0.000 1.374 510 I CB -0.407 37.547 38.000 -0.076 0.000 1.057 510 I HN 0.290 nan 8.210 nan 0.000 0.413 511 A N 0.492 122.909 122.820 -0.673 0.000 1.902 511 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 511 A C 2.202 179.482 177.584 -0.507 0.000 1.181 511 A CA 1.832 53.164 52.037 -1.175 0.000 0.623 511 A CB -0.599 17.668 19.000 -1.222 0.000 0.818 511 A HN 0.471 nan 8.150 nan 0.000 0.443 512 E N -0.121 119.897 120.200 -0.304 0.000 2.077 512 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 512 E C 1.959 178.476 176.600 -0.137 0.000 0.989 512 E CA 1.199 57.494 56.400 -0.174 0.000 0.800 512 E CB -0.320 29.302 29.700 -0.130 0.000 0.746 512 E HN 0.626 nan 8.360 nan 0.000 0.452 513 L N 0.672 121.813 121.223 -0.137 0.000 2.046 513 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 513 L C 2.621 179.440 176.870 -0.085 0.000 1.077 513 L CA 1.050 55.832 54.840 -0.096 0.000 0.747 513 L CB -0.524 41.489 42.059 -0.078 0.000 0.896 513 L HN 0.162 nan 8.230 nan 0.000 0.432 514 A N 0.127 122.903 122.820 -0.074 0.000 1.877 514 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 514 A C 2.387 179.964 177.584 -0.012 0.000 1.186 514 A CA 1.636 53.681 52.037 0.013 0.000 0.620 514 A CB -0.499 18.627 19.000 0.209 0.000 0.822 514 A HN 0.310 nan 8.150 nan 0.000 0.443 515 R N -0.661 119.829 120.500 -0.016 0.000 2.081 515 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 515 R C 2.476 178.745 176.300 -0.051 0.000 1.131 515 R CA 1.197 57.293 56.100 -0.007 0.000 0.960 515 R CB -0.446 29.847 30.300 -0.011 0.000 0.856 515 R HN 0.522 nan 8.270 nan 0.000 0.436 516 A N 1.005 123.782 122.820 -0.071 0.000 1.933 516 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 516 A C 2.115 179.633 177.584 -0.109 0.000 1.175 516 A CA 1.217 53.208 52.037 -0.077 0.000 0.628 516 A CB -0.432 18.524 19.000 -0.073 0.000 0.814 516 A HN 0.189 nan 8.150 nan 0.000 0.444 517 I N -0.394 120.082 120.570 -0.157 0.000 2.226 517 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 517 I C 2.285 178.215 176.117 -0.311 0.000 1.100 517 I CA 1.245 62.391 61.300 -0.257 0.000 1.374 517 I CB -0.276 37.497 38.000 -0.379 0.000 1.057 517 I HN 0.305 nan 8.210 nan 0.000 0.413 518 I N 0.443 120.845 120.570 -0.280 0.000 2.179 518 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 518 I C 2.484 178.553 176.117 -0.080 0.000 1.088 518 I CA 1.575 62.773 61.300 -0.170 0.000 1.357 518 I CB -0.378 37.602 38.000 -0.034 0.000 1.051 518 I HN 0.236 nan 8.210 nan 0.000 0.409 519 E N 0.148 120.311 120.200 -0.063 0.000 2.077 519 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 519 E C 2.297 178.870 176.600 -0.044 0.000 0.989 519 E CA 1.589 57.966 56.400 -0.038 0.000 0.800 519 E CB -0.069 29.611 29.700 -0.034 0.000 0.746 519 E HN 0.334 nan 8.360 nan 0.000 0.452 520 S N 0.341 116.001 115.700 -0.065 0.000 2.370 520 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 520 S C 1.834 176.407 174.600 -0.046 0.000 1.033 520 S CA 1.117 59.283 58.200 -0.057 0.000 1.011 520 S CB -0.075 63.081 63.200 -0.074 0.000 0.852 520 S HN 0.180 nan 8.310 nan 0.000 0.457 521 R N 1.199 121.664 120.500 -0.059 0.000 2.200 521 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 521 R C 1.323 177.624 176.300 0.002 0.000 1.033 521 R CA 0.687 56.774 56.100 -0.022 0.000 1.000 521 R CB -0.305 29.990 30.300 -0.009 0.000 0.906 521 R HN 0.565 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.699 115.700 -0.001 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.206 58.200 0.009 0.000 1.107 522 S CB 0.000 63.208 63.200 0.013 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517