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_J 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 0.000 174.738 174.700 0.064 0.000 1.109 301 T CA 0.000 62.129 62.100 0.048 0.000 1.349 301 T CB 0.000 68.897 68.868 0.049 0.000 0.612 302 T N 2.418 117.011 114.554 0.066 0.000 3.071 302 T HA 0.637 4.984 4.350 -0.005 0.000 0.311 302 T C -0.981 173.768 174.700 0.081 0.000 1.042 302 T CA -0.497 61.651 62.100 0.079 0.000 1.028 302 T CB 0.784 69.706 68.868 0.089 0.000 1.068 302 T HN 0.496 nan 8.240 nan 0.000 0.451 303 I N 3.305 123.929 120.570 0.090 0.000 2.465 303 I HA 0.659 4.826 4.170 -0.005 0.000 0.291 303 I C -0.183 175.998 176.117 0.107 0.000 1.014 303 I CA -1.212 60.146 61.300 0.097 0.000 1.093 303 I CB 1.950 40.013 38.000 0.105 0.000 1.267 303 I HN 0.444 nan 8.210 nan 0.000 0.431 304 V N 2.719 122.699 119.914 0.110 0.000 2.960 304 V HA 1.034 5.151 4.120 -0.005 0.000 0.315 304 V C -0.461 175.714 176.094 0.134 0.000 1.087 304 V CA -0.569 61.804 62.300 0.121 0.000 0.982 304 V CB 1.750 33.639 31.823 0.109 0.000 1.039 304 V HN 0.834 nan 8.190 nan 0.000 0.437 305 A N 3.784 126.695 122.820 0.151 0.000 2.520 305 A HA 0.963 5.280 4.320 -0.005 0.000 0.298 305 A C -1.185 176.509 177.584 0.184 0.000 1.051 305 A CA -0.549 51.585 52.037 0.163 0.000 0.690 305 A CB 1.688 20.782 19.000 0.157 0.000 1.281 305 A HN 2.223 nan 8.150 nan 0.000 0.402 306 L N -1.260 120.089 121.223 0.209 0.000 2.465 306 L HA 0.764 5.101 4.340 -0.005 0.000 0.257 306 L C -0.796 176.245 176.870 0.285 0.000 0.988 306 L CA -0.848 54.144 54.840 0.253 0.000 0.827 306 L CB 1.440 43.689 42.059 0.316 0.000 1.397 306 L HN 0.516 nan 8.230 nan 0.000 0.410 307 K N 1.379 121.952 120.400 0.289 0.000 2.130 307 K HA 0.661 4.978 4.320 -0.005 0.000 0.268 307 K C -1.440 175.364 176.600 0.339 0.000 0.983 307 K CA -0.505 55.912 56.287 0.218 0.000 0.893 307 K CB 1.398 33.976 32.500 0.130 0.000 1.066 307 K HN 0.748 nan 8.250 nan 0.000 0.450 308 Y N -0.813 119.587 120.300 0.167 0.000 2.605 308 Y HA 0.508 5.056 4.550 -0.005 0.000 0.343 308 Y C -2.923 173.028 175.900 0.086 0.000 1.036 308 Y CA -3.681 54.484 58.100 0.109 0.000 1.065 308 Y CB 0.346 38.854 38.460 0.079 0.000 1.288 308 Y HN 0.390 nan 8.280 nan 0.000 0.481 309 P HA 0.171 nan 4.420 nan 0.000 0.257 309 P C 0.669 177.986 177.300 0.028 0.000 1.189 309 P CA 2.347 65.496 63.100 0.083 0.000 0.780 309 P CB 0.304 32.078 31.700 0.124 0.000 0.772 310 G N 2.140 110.889 108.800 -0.085 0.000 2.176 310 G HA2 0.010 3.967 3.960 -0.005 0.000 0.232 310 G HA3 0.010 3.967 3.960 -0.005 0.000 0.232 310 G C 0.357 175.155 174.900 -0.171 0.000 0.986 310 G CA -0.274 44.809 45.100 -0.029 0.000 0.643 310 G HN 0.942 nan 8.290 nan 0.000 0.522 311 G N -2.242 106.133 108.800 -0.709 0.000 2.435 311 G HA2 0.675 4.632 3.960 -0.005 0.000 0.296 311 G HA3 0.675 4.632 3.960 -0.005 0.000 0.296 311 G C -1.497 173.017 174.900 -0.643 0.000 1.240 311 G CA 0.435 45.178 45.100 -0.595 0.000 0.872 311 G HN 1.580 nan 8.290 nan 0.000 0.480 312 V N -1.160 118.660 119.914 -0.156 0.000 3.120 312 V HA 0.800 4.917 4.120 -0.005 0.000 0.303 312 V C -1.351 174.933 176.094 0.316 0.000 1.238 312 V CA -0.498 61.867 62.300 0.110 0.000 1.008 312 V CB 1.931 33.811 31.823 0.095 0.000 1.064 312 V HN 1.565 nan 8.190 nan 0.000 0.434 313 V N 6.987 127.092 119.914 0.317 0.000 2.789 313 V HA 0.776 4.893 4.120 -0.005 0.000 0.311 313 V C -0.784 175.422 176.094 0.187 0.000 1.073 313 V CA -0.494 61.954 62.300 0.245 0.000 0.921 313 V CB 1.845 33.800 31.823 0.220 0.000 1.009 313 V HN 1.035 nan 8.190 nan 0.000 0.426 314 M N 6.295 125.986 119.600 0.152 0.000 2.326 314 M HA 0.888 5.365 4.480 -0.005 0.000 0.306 314 M C -1.005 175.360 176.300 0.108 0.000 1.054 314 M CA -0.366 55.016 55.300 0.137 0.000 0.922 314 M CB 1.837 34.523 32.600 0.143 0.000 1.632 314 M HN 0.943 nan 8.290 nan 0.000 0.436 315 A N 2.935 125.816 122.820 0.102 0.000 2.475 315 A HA 0.964 5.281 4.320 -0.005 0.000 0.301 315 A C -0.854 176.778 177.584 0.080 0.000 1.059 315 A CA -0.496 51.591 52.037 0.082 0.000 0.710 315 A CB 1.882 20.931 19.000 0.081 0.000 1.288 315 A HN 0.955 nan 8.150 nan 0.000 0.408 316 G N 0.777 109.615 108.800 0.063 0.000 2.612 316 G HA2 0.580 4.537 3.960 -0.005 0.000 0.298 316 G HA3 0.580 4.537 3.960 -0.005 0.000 0.298 316 G C -0.940 173.990 174.900 0.051 0.000 1.336 316 G CA -0.319 44.816 45.100 0.058 0.000 0.953 316 G HN 0.886 nan 8.290 nan 0.000 0.482 317 D N -0.289 120.140 120.400 0.049 0.000 2.414 317 D HA 0.208 4.845 4.640 -0.005 0.000 0.251 317 D C 0.142 176.455 176.300 0.022 0.000 1.252 317 D CA -0.519 53.504 54.000 0.039 0.000 0.999 317 D CB 1.293 42.112 40.800 0.033 0.000 1.093 317 D HN 0.220 nan 8.370 nan 0.000 0.515 318 R N -0.661 119.844 120.500 0.009 0.000 2.508 318 R HA 0.152 4.489 4.340 -0.005 0.000 0.300 318 R C 0.504 176.799 176.300 -0.008 0.000 0.970 318 R CA -0.431 55.667 56.100 -0.003 0.000 1.102 318 R CB -0.203 30.090 30.300 -0.013 0.000 1.246 318 R HN 0.478 nan 8.270 nan 0.000 0.539 319 R N 1.720 122.217 120.500 -0.005 0.000 2.410 319 R HA 0.252 4.589 4.340 -0.005 0.000 0.288 319 R C -0.466 175.834 176.300 -0.000 0.000 1.051 319 R CA 0.049 56.144 56.100 -0.008 0.000 1.021 319 R CB 0.844 31.137 30.300 -0.012 0.000 1.032 319 R HN 0.067 nan 8.270 nan 0.000 0.481 320 S N 1.735 117.433 115.700 -0.003 0.000 2.526 320 S HA 0.621 5.088 4.470 -0.005 0.000 0.293 320 S C -0.631 173.968 174.600 -0.003 0.000 1.092 320 S CA -0.605 57.596 58.200 0.001 0.000 0.980 320 S CB 2.061 65.263 63.200 0.003 0.000 1.048 320 S HN 0.741 nan 8.310 nan 0.000 0.483 321 T N -0.397 114.157 114.554 -0.001 0.000 2.865 321 T HA 0.680 5.027 4.350 -0.005 0.000 0.294 321 T C -1.385 173.313 174.700 -0.002 0.000 1.119 321 T CA -0.874 61.224 62.100 -0.003 0.000 1.007 321 T CB 1.660 70.526 68.868 -0.002 0.000 1.225 321 T HN 0.699 nan 8.240 nan 0.000 0.515 322 Q N 0.758 120.556 119.800 -0.004 0.000 2.589 322 Q HA 0.501 4.838 4.340 -0.005 0.000 0.245 322 Q C 0.535 176.533 176.000 -0.003 0.000 0.931 322 Q CA -0.513 55.288 55.803 -0.004 0.000 0.730 322 Q CB 1.400 30.135 28.738 -0.005 0.000 1.315 322 Q HN 1.393 nan 8.270 nan 0.000 0.469 323 G N 3.075 111.874 108.800 -0.002 0.000 2.556 323 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.283 323 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.283 323 G C 0.516 175.415 174.900 -0.001 0.000 1.177 323 G CA 0.342 45.441 45.100 -0.001 0.000 0.978 323 G HN 0.593 nan 8.290 nan 0.000 0.554 324 N N 0.779 119.477 118.700 -0.003 0.000 2.457 324 N HA 0.080 4.817 4.740 -0.005 0.000 0.180 324 N C 1.227 176.733 175.510 -0.008 0.000 1.050 324 N CA 0.665 53.712 53.050 -0.005 0.000 0.906 324 N CB -0.124 38.359 38.487 -0.005 0.000 0.968 324 N HN 0.547 nan 8.380 nan 0.000 0.445 325 M N 0.878 120.474 119.600 -0.007 0.000 2.217 325 M HA 0.212 4.689 4.480 -0.005 0.000 0.354 325 M C 0.075 176.369 176.300 -0.010 0.000 1.225 325 M CA -0.062 55.233 55.300 -0.009 0.000 1.137 325 M CB 1.262 33.857 32.600 -0.008 0.000 1.576 325 M HN -0.196 nan 8.290 nan 0.000 0.461 326 I N 2.507 123.070 120.570 -0.013 0.000 2.363 326 I HA 0.003 4.170 4.170 -0.005 0.000 0.292 326 I C 1.052 177.162 176.117 -0.013 0.000 1.075 326 I CA 0.088 61.380 61.300 -0.015 0.000 1.333 326 I CB 0.772 38.760 38.000 -0.020 0.000 1.415 326 I HN 0.833 nan 8.210 nan 0.000 0.502 327 S N 3.415 119.109 115.700 -0.010 0.000 2.517 327 S HA 0.319 4.786 4.470 -0.005 0.000 0.214 327 S C 0.689 175.284 174.600 -0.009 0.000 0.991 327 S CA -0.063 58.132 58.200 -0.009 0.000 0.906 327 S CB 0.518 63.715 63.200 -0.006 0.000 0.789 327 S HN 0.670 nan 8.310 nan 0.000 0.513 328 G N 0.220 109.013 108.800 -0.010 0.000 2.733 328 G HA2 0.604 4.561 3.960 -0.005 0.000 0.297 328 G HA3 0.604 4.561 3.960 -0.005 0.000 0.297 328 G C -0.398 174.492 174.900 -0.016 0.000 1.422 328 G CA -0.996 44.098 45.100 -0.011 0.000 0.942 328 G HN 0.120 nan 8.290 nan 0.000 0.510 329 R N -0.335 120.153 120.500 -0.021 0.000 2.531 329 R HA 0.191 4.528 4.340 -0.005 0.000 0.316 329 R C -0.172 176.110 176.300 -0.031 0.000 0.955 329 R CA 0.383 56.465 56.100 -0.031 0.000 1.120 329 R CB 1.022 31.298 30.300 -0.041 0.000 1.361 329 R HN 0.586 nan 8.270 nan 0.000 0.534 330 D N -0.726 119.662 120.400 -0.020 0.000 2.692 330 D HA 0.075 4.712 4.640 -0.005 0.000 0.290 330 D C -0.137 176.156 176.300 -0.012 0.000 1.455 330 D CA -0.344 53.646 54.000 -0.016 0.000 0.796 330 D CB 0.388 41.181 40.800 -0.013 0.000 1.131 330 D HN -0.249 nan 8.370 nan 0.000 0.467 331 V N 0.984 120.893 119.914 -0.010 0.000 2.673 331 V HA 0.126 4.243 4.120 -0.005 0.000 0.303 331 V C 0.801 176.879 176.094 -0.027 0.000 1.046 331 V CA -0.058 62.238 62.300 -0.007 0.000 1.126 331 V CB 0.566 32.392 31.823 0.004 0.000 0.934 331 V HN 0.192 nan 8.190 nan 0.000 0.487 332 R N 3.870 124.336 120.500 -0.058 0.000 2.229 332 R HA 0.384 4.721 4.340 -0.005 0.000 0.332 332 R C 0.316 176.488 176.300 -0.214 0.000 0.989 332 R CA -0.466 55.550 56.100 -0.141 0.000 0.842 332 R CB 1.233 31.417 30.300 -0.193 0.000 1.119 332 R HN 0.646 nan 8.270 nan 0.000 0.456 333 K N 1.089 121.396 120.400 -0.154 0.000 2.355 333 K HA 0.163 4.480 4.320 -0.005 0.000 0.198 333 K C -0.083 176.476 176.600 -0.068 0.000 1.039 333 K CA 0.153 56.403 56.287 -0.062 0.000 1.075 333 K CB 1.133 33.654 32.500 0.034 0.000 0.870 333 K HN 0.193 nan 8.250 nan 0.000 0.540 334 V N 1.982 121.772 119.914 -0.207 0.000 2.384 334 V HA 0.328 4.445 4.120 -0.005 0.000 0.287 334 V C -1.024 174.933 176.094 -0.230 0.000 1.020 334 V CA -0.834 61.425 62.300 -0.069 0.000 0.850 334 V CB 0.581 32.405 31.823 0.002 0.000 0.987 334 V HN 0.060 nan 8.190 nan 0.000 0.436 335 Y N 3.640 123.989 120.300 0.081 0.000 2.485 335 Y HA 0.604 5.151 4.550 -0.005 0.000 0.345 335 Y C 0.211 176.161 175.900 0.083 0.000 0.998 335 Y CA -0.938 57.208 58.100 0.076 0.000 1.059 335 Y CB 1.903 40.413 38.460 0.083 0.000 1.234 335 Y HN 0.428 nan 8.280 nan 0.000 0.461 336 I N 2.434 123.137 120.570 0.222 0.000 2.337 336 I HA 0.061 4.228 4.170 -0.005 0.000 0.291 336 I C 0.769 176.977 176.117 0.152 0.000 1.046 336 I CA 0.093 61.481 61.300 0.147 0.000 1.324 336 I CB 1.157 39.207 38.000 0.082 0.000 1.409 336 I HN 0.866 nan 8.210 nan 0.000 0.494 337 T N 0.529 115.169 114.554 0.143 0.000 3.051 337 T HA 0.103 4.450 4.350 -0.005 0.000 0.255 337 T C 0.173 174.877 174.700 0.006 0.000 1.085 337 T CA 0.069 62.220 62.100 0.086 0.000 1.109 337 T CB -0.053 68.897 68.868 0.138 0.000 0.921 337 T HN 0.711 nan 8.240 nan 0.000 0.488 338 D N -0.578 119.838 120.400 0.027 0.000 2.779 338 D HA 0.161 4.799 4.640 -0.005 0.000 0.331 338 D C -0.391 175.907 176.300 -0.002 0.000 1.331 338 D CA -0.658 53.347 54.000 0.009 0.000 0.866 338 D CB 0.208 41.010 40.800 0.004 0.000 1.409 338 D HN -0.227 nan 8.370 nan 0.000 0.486 339 D N -1.061 119.315 120.400 -0.040 0.000 2.228 339 D HA -0.140 4.497 4.640 -0.005 0.000 0.203 339 D C 0.346 176.343 176.300 -0.506 0.000 0.988 339 D CA 1.489 55.341 54.000 -0.246 0.000 0.864 339 D CB 0.042 40.677 40.800 -0.275 0.000 0.928 339 D HN 0.372 nan 8.370 nan 0.000 0.469 340 Y N -0.674 119.672 120.300 0.077 0.000 2.682 340 Y HA 0.169 4.716 4.550 -0.005 0.000 0.251 340 Y C 0.430 176.430 175.900 0.166 0.000 1.172 340 Y CA -0.377 57.792 58.100 0.115 0.000 1.186 340 Y CB 0.760 39.297 38.460 0.129 0.000 1.216 340 Y HN -0.196 nan 8.280 nan 0.000 0.540 341 T N -1.794 112.896 114.554 0.227 0.000 2.894 341 T HA 0.903 5.250 4.350 -0.005 0.000 0.309 341 T C -0.878 173.947 174.700 0.209 0.000 1.208 341 T CA -0.801 61.458 62.100 0.266 0.000 1.016 341 T CB 2.099 71.150 68.868 0.306 0.000 1.192 341 T HN 0.071 nan 8.240 nan 0.000 0.491 342 A N 1.495 124.456 122.820 0.234 0.000 2.435 342 A HA 0.850 5.167 4.320 -0.005 0.000 0.304 342 A C -0.307 177.423 177.584 0.243 0.000 1.064 342 A CA -0.894 51.273 52.037 0.218 0.000 0.727 342 A CB 1.800 20.907 19.000 0.179 0.000 1.284 342 A HN 0.937 nan 8.150 nan 0.000 0.415 343 T N 0.915 115.623 114.554 0.257 0.000 2.824 343 T HA 0.683 5.030 4.350 -0.005 0.000 0.282 343 T C 0.091 174.949 174.700 0.263 0.000 0.993 343 T CA -0.126 62.110 62.100 0.227 0.000 0.967 343 T CB 1.763 70.742 68.868 0.185 0.000 0.960 343 T HN 1.159 nan 8.240 nan 0.000 0.441 344 G N 2.187 111.110 108.800 0.206 0.000 2.461 344 G HA2 0.757 4.714 3.960 -0.005 0.000 0.323 344 G HA3 0.757 4.714 3.960 -0.005 0.000 0.323 344 G C -0.981 174.026 174.900 0.178 0.000 1.229 344 G CA -0.682 44.538 45.100 0.199 0.000 0.941 344 G HN 0.736 nan 8.290 nan 0.000 0.477 345 I N 0.898 121.581 120.570 0.189 0.000 2.647 345 I HA 0.665 4.832 4.170 -0.005 0.000 0.295 345 I C 0.119 176.306 176.117 0.118 0.000 1.078 345 I CA -1.079 60.312 61.300 0.152 0.000 1.048 345 I CB 2.259 40.355 38.000 0.161 0.000 1.239 345 I HN 0.608 nan 8.210 nan 0.000 0.421 346 A N 3.393 126.271 122.820 0.097 0.000 2.350 346 A HA 1.014 5.331 4.320 -0.005 0.000 0.318 346 A C 0.161 177.774 177.584 0.048 0.000 1.132 346 A CA 0.031 52.112 52.037 0.072 0.000 0.811 346 A CB 1.533 20.578 19.000 0.076 0.000 1.313 346 A HN 1.285 nan 8.150 nan 0.000 0.454 347 G N -0.705 108.113 108.800 0.031 0.000 2.445 347 G HA2 0.053 4.011 3.960 -0.005 0.000 0.212 347 G HA3 0.053 4.011 3.960 -0.005 0.000 0.212 347 G C -0.026 174.865 174.900 -0.014 0.000 1.217 347 G CA -0.179 44.926 45.100 0.009 0.000 1.002 347 G HN 1.442 nan 8.290 nan 0.000 0.574 348 T N 2.076 116.604 114.554 -0.043 0.000 2.765 348 T HA 0.441 4.788 4.350 -0.005 0.000 0.284 348 T C 1.796 176.451 174.700 -0.076 0.000 0.946 348 T CA 1.159 63.223 62.100 -0.061 0.000 1.185 348 T CB 0.975 69.791 68.868 -0.087 0.000 0.887 348 T HN 1.659 nan 8.240 nan 0.000 0.532 349 A N 4.424 127.218 122.820 -0.044 0.000 1.892 349 A HA -0.049 4.268 4.320 -0.005 0.000 0.218 349 A C 2.585 180.135 177.584 -0.058 0.000 1.188 349 A CA 1.877 53.896 52.037 -0.031 0.000 0.631 349 A CB -1.117 17.879 19.000 -0.007 0.000 0.822 349 A HN 0.927 nan 8.150 nan 0.000 0.447 350 A N -0.651 122.128 122.820 -0.068 0.000 1.873 350 A HA -0.111 4.206 4.320 -0.005 0.000 0.218 350 A C 2.265 179.761 177.584 -0.147 0.000 1.193 350 A CA 2.211 54.199 52.037 -0.082 0.000 0.629 350 A CB -1.161 17.795 19.000 -0.073 0.000 0.826 350 A HN 0.515 nan 8.150 nan 0.000 0.447 351 V N -0.268 119.512 119.914 -0.223 0.000 2.358 351 V HA -0.216 3.901 4.120 -0.005 0.000 0.246 351 V C 3.046 178.810 176.094 -0.550 0.000 1.047 351 V CA 1.861 63.900 62.300 -0.436 0.000 1.035 351 V CB -1.294 30.230 31.823 -0.499 0.000 0.658 351 V HN 0.650 nan 8.190 nan 0.000 0.452 352 A N -0.112 122.518 122.820 -0.316 0.000 1.908 352 A HA -0.175 4.142 4.320 -0.005 0.000 0.218 352 A C 2.383 179.917 177.584 -0.083 0.000 1.181 352 A CA 2.247 54.187 52.037 -0.162 0.000 0.627 352 A CB -0.663 18.322 19.000 -0.026 0.000 0.818 352 A HN 0.354 nan 8.150 nan 0.000 0.445 353 V N -0.274 119.597 119.914 -0.072 0.000 2.379 353 V HA -0.220 3.897 4.120 -0.005 0.000 0.245 353 V C 2.383 178.413 176.094 -0.106 0.000 1.044 353 V CA 2.086 64.347 62.300 -0.064 0.000 1.036 353 V CB -0.786 31.041 31.823 0.007 0.000 0.664 353 V HN 0.618 nan 8.190 nan 0.000 0.453 354 E N -0.354 119.787 120.200 -0.097 0.000 2.058 354 E HA -0.202 4.145 4.350 -0.005 0.000 0.194 354 E C 2.215 178.856 176.600 0.068 0.000 0.997 354 E CA 1.442 57.816 56.400 -0.044 0.000 0.801 354 E CB -0.177 29.483 29.700 -0.067 0.000 0.746 354 E HN 0.469 nan 8.360 nan 0.000 0.450 355 F N 0.849 120.734 119.950 -0.109 0.000 2.065 355 F HA -0.229 4.296 4.527 -0.005 0.000 0.298 355 F C 2.478 178.196 175.800 -0.137 0.000 1.112 355 F CA 1.214 59.137 58.000 -0.129 0.000 1.212 355 F CB -1.339 37.566 39.000 -0.159 0.000 0.975 355 F HN 0.023 nan 8.300 nan 0.000 0.476 356 A N -0.415 122.399 122.820 -0.010 0.000 1.902 356 A HA -0.224 4.093 4.320 -0.005 0.000 0.217 356 A C 2.409 179.893 177.584 -0.166 0.000 1.181 356 A CA 1.849 53.760 52.037 -0.210 0.000 0.623 356 A CB -0.801 17.721 19.000 -0.797 0.000 0.818 356 A HN 0.323 nan 8.150 nan 0.000 0.443 357 R N -1.127 119.270 120.500 -0.172 0.000 2.066 357 R HA -0.098 4.239 4.340 -0.005 0.000 0.232 357 R C 2.059 178.350 176.300 -0.015 0.000 1.131 357 R CA 1.573 57.620 56.100 -0.088 0.000 0.955 357 R CB -0.399 29.858 30.300 -0.071 0.000 0.851 357 R HN 0.420 nan 8.270 nan 0.000 0.432 358 L N -0.012 121.225 121.223 0.023 0.000 2.046 358 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 358 L C 1.962 178.871 176.870 0.066 0.000 1.077 358 L CA 1.727 56.590 54.840 0.038 0.000 0.747 358 L CB -0.875 41.222 42.059 0.064 0.000 0.896 358 L HN 0.237 nan 8.230 nan 0.000 0.432 359 Y N 0.164 120.418 120.300 -0.077 0.000 2.181 359 Y HA -0.187 4.360 4.550 -0.005 0.000 0.288 359 Y C 2.367 178.231 175.900 -0.060 0.000 1.146 359 Y CA 1.537 59.578 58.100 -0.098 0.000 1.164 359 Y CB -0.654 37.721 38.460 -0.141 0.000 0.982 359 Y HN 0.236 nan 8.280 nan 0.000 0.515 360 A N -0.884 121.900 122.820 -0.061 0.000 1.930 360 A HA -0.122 4.196 4.320 -0.005 0.000 0.217 360 A C 2.386 179.913 177.584 -0.095 0.000 1.175 360 A CA 1.846 53.806 52.037 -0.129 0.000 0.627 360 A CB -1.256 17.721 19.000 -0.038 0.000 0.815 360 A HN 0.314 nan 8.150 nan 0.000 0.443 361 V N -0.033 119.852 119.914 -0.048 0.000 2.358 361 V HA -0.254 3.863 4.120 -0.005 0.000 0.246 361 V C 2.515 178.600 176.094 -0.014 0.000 1.047 361 V CA 2.284 64.569 62.300 -0.024 0.000 1.035 361 V CB -0.600 31.206 31.823 -0.028 0.000 0.658 361 V HN 0.779 nan 8.190 nan 0.000 0.452 362 E N -0.335 119.839 120.200 -0.044 0.000 2.110 362 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 362 E C 2.163 178.768 176.600 0.009 0.000 0.988 362 E CA 1.098 57.493 56.400 -0.008 0.000 0.804 362 E CB -0.013 29.683 29.700 -0.007 0.000 0.745 362 E HN 0.367 nan 8.360 nan 0.000 0.458 363 L N 1.323 122.457 121.223 -0.148 0.000 2.056 363 L HA -0.143 4.195 4.340 -0.005 0.000 0.207 363 L C 2.330 179.210 176.870 0.016 0.000 1.078 363 L CA 1.864 56.619 54.840 -0.141 0.000 0.749 363 L CB -0.773 41.096 42.059 -0.316 0.000 0.901 363 L HN 0.214 nan 8.230 nan 0.000 0.433 364 E N -1.783 118.427 120.200 0.016 0.000 2.152 364 E HA -0.263 4.084 4.350 -0.005 0.000 0.192 364 E C 2.166 178.827 176.600 0.101 0.000 0.983 364 E CA 0.728 57.159 56.400 0.053 0.000 0.818 364 E CB 0.034 29.753 29.700 0.032 0.000 0.758 364 E HN 0.565 nan 8.360 nan 0.000 0.467 365 H N -0.803 118.278 119.070 0.018 0.000 2.321 365 H HA -0.195 4.358 4.556 -0.005 0.000 0.300 365 H C 1.756 177.103 175.328 0.032 0.000 1.087 365 H CA 2.197 58.257 56.048 0.020 0.000 1.319 365 H CB -0.356 29.419 29.762 0.022 0.000 1.379 365 H HN 0.282 nan 8.280 nan 0.000 0.501 366 Y N 1.097 121.402 120.300 0.009 0.000 2.145 366 Y HA -0.186 4.362 4.550 -0.004 0.000 0.286 366 Y C 2.686 178.544 175.900 -0.071 0.000 1.145 366 Y CA 2.096 60.163 58.100 -0.054 0.000 1.148 366 Y CB -0.213 38.239 38.460 -0.012 0.000 0.981 366 Y HN 0.379 nan 8.280 nan 0.000 0.507 367 E N 0.111 120.390 120.200 0.132 0.000 2.085 367 E HA -0.256 4.091 4.350 -0.005 0.000 0.194 367 E C 2.017 178.585 176.600 -0.054 0.000 0.994 367 E CA 1.624 58.064 56.400 0.067 0.000 0.801 367 E CB -0.038 29.716 29.700 0.091 0.000 0.743 367 E HN 0.501 nan 8.360 nan 0.000 0.453 368 K N -0.025 120.326 120.400 -0.082 0.000 2.103 368 K HA -0.058 4.259 4.320 -0.005 0.000 0.204 368 K C 2.283 178.778 176.600 -0.174 0.000 1.052 368 K CA 0.719 56.944 56.287 -0.103 0.000 0.945 368 K CB 0.005 32.459 32.500 -0.078 0.000 0.722 368 K HN 0.178 nan 8.250 nan 0.000 0.443 369 L N 0.942 121.992 121.223 -0.288 0.000 2.056 369 L HA -0.144 4.193 4.340 -0.005 0.000 0.207 369 L C 1.850 178.540 176.870 -0.301 0.000 1.078 369 L CA 1.073 55.719 54.840 -0.322 0.000 0.749 369 L CB -0.055 41.738 42.059 -0.444 0.000 0.901 369 L HN 0.132 nan 8.230 nan 0.000 0.433 370 E N -0.676 119.284 120.200 -0.399 0.000 2.472 370 E HA 0.102 4.449 4.350 -0.005 0.000 0.196 370 E C 1.554 178.052 176.600 -0.171 0.000 1.033 370 E CA 0.746 56.938 56.400 -0.346 0.000 0.886 370 E CB 0.712 30.040 29.700 -0.621 0.000 0.944 370 E HN 0.445 nan 8.360 nan 0.000 0.492 371 G N 0.968 109.694 108.800 -0.123 0.000 2.234 371 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.260 371 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.260 371 G C 0.281 175.181 174.900 0.000 0.000 0.987 371 G CA 0.581 45.651 45.100 -0.050 0.000 0.625 371 G HN 0.314 nan 8.290 nan 0.000 0.532 372 V N 1.687 121.618 119.914 0.028 0.000 3.049 372 V HA 0.821 4.939 4.120 -0.005 0.000 0.309 372 V C -2.243 173.967 176.094 0.193 0.000 1.148 372 V CA -1.512 60.849 62.300 0.102 0.000 0.990 372 V CB 2.607 34.492 31.823 0.103 0.000 1.039 372 V HN 0.105 nan 8.190 nan 0.000 0.430 373 P HA 0.284 nan 4.420 nan 0.000 0.274 373 P C -0.342 177.065 177.300 0.179 0.000 1.246 373 P CA -0.313 62.907 63.100 0.201 0.000 0.795 373 P CB 0.851 32.640 31.700 0.148 0.000 1.006 374 L N 0.869 122.103 121.223 0.019 0.000 2.483 374 L HA 0.091 4.428 4.340 -0.005 0.000 0.275 374 L C 1.618 178.466 176.870 -0.035 0.000 1.220 374 L CA 0.039 54.753 54.840 -0.211 0.000 0.833 374 L CB -0.136 41.672 42.059 -0.418 0.000 1.102 374 L HN 0.515 nan 8.230 nan 0.000 0.490 375 T N -1.567 112.967 114.554 -0.034 0.000 2.748 375 T HA -0.005 4.342 4.350 -0.005 0.000 0.304 375 T C 0.868 175.593 174.700 0.041 0.000 1.041 375 T CA -0.295 61.852 62.100 0.079 0.000 1.033 375 T CB 0.460 69.352 68.868 0.041 0.000 0.995 375 T HN 0.428 nan 8.240 nan 0.000 0.536 376 F N 1.428 121.367 119.950 -0.019 0.000 2.134 376 F HA 0.050 4.574 4.527 -0.005 0.000 0.299 376 F C 2.611 178.354 175.800 -0.096 0.000 1.097 376 F CA 1.520 59.491 58.000 -0.049 0.000 1.264 376 F CB -1.028 37.939 39.000 -0.054 0.000 1.001 376 F HN 0.756 nan 8.300 nan 0.000 0.479 377 A N -0.001 122.764 122.820 -0.092 0.000 1.933 377 A HA -0.066 4.251 4.320 -0.005 0.000 0.218 377 A C 2.502 179.893 177.584 -0.321 0.000 1.175 377 A CA 1.661 53.553 52.037 -0.242 0.000 0.628 377 A CB -1.741 17.186 19.000 -0.122 0.000 0.814 377 A HN 0.480 nan 8.150 nan 0.000 0.444 378 G N -0.379 108.275 108.800 -0.243 0.000 2.408 378 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.217 378 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.217 378 G C 1.656 176.388 174.900 -0.279 0.000 1.150 378 G CA 1.002 45.948 45.100 -0.256 0.000 0.776 378 G HN 0.575 nan 8.290 nan 0.000 0.542 379 K N -0.060 120.154 120.400 -0.310 0.000 2.063 379 K HA 0.009 4.326 4.320 -0.005 0.000 0.208 379 K C 2.405 178.877 176.600 -0.212 0.000 1.048 379 K CA 0.980 57.121 56.287 -0.242 0.000 0.928 379 K CB -0.253 32.059 32.500 -0.313 0.000 0.713 379 K HN 0.319 nan 8.250 nan 0.000 0.442 380 I N 1.398 121.693 120.570 -0.458 0.000 2.179 380 I HA -0.312 3.856 4.170 -0.005 0.000 0.242 380 I C 2.289 178.206 176.117 -0.335 0.000 1.088 380 I CA 1.133 62.182 61.300 -0.418 0.000 1.357 380 I CB -0.355 37.192 38.000 -0.755 0.000 1.051 380 I HN 0.213 nan 8.210 nan 0.000 0.409 381 N N 0.859 119.327 118.700 -0.388 0.000 2.120 381 N HA -0.179 4.558 4.740 -0.005 0.000 0.188 381 N C 1.923 177.357 175.510 -0.126 0.000 1.024 381 N CA 1.357 54.255 53.050 -0.254 0.000 0.852 381 N CB 0.021 38.388 38.487 -0.201 0.000 1.003 381 N HN 0.049 nan 8.380 nan 0.000 0.424 382 R N 0.223 120.659 120.500 -0.107 0.000 2.081 382 R HA -0.057 4.281 4.340 -0.005 0.000 0.235 382 R C 1.958 178.193 176.300 -0.109 0.000 1.131 382 R CA 0.503 56.574 56.100 -0.048 0.000 0.960 382 R CB -1.442 28.869 30.300 0.018 0.000 0.856 382 R HN 0.319 nan 8.270 nan 0.000 0.436 383 L N 0.868 121.962 121.223 -0.215 0.000 2.046 383 L HA -0.019 4.318 4.340 -0.005 0.000 0.208 383 L C 2.123 178.669 176.870 -0.542 0.000 1.077 383 L CA 1.995 56.438 54.840 -0.662 0.000 0.747 383 L CB -0.975 40.460 42.059 -1.040 0.000 0.896 383 L HN 0.174 nan 8.230 nan 0.000 0.432 384 A N -0.384 122.341 122.820 -0.158 0.000 1.908 384 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 384 A C 2.295 179.869 177.584 -0.016 0.000 1.181 384 A CA 2.164 54.263 52.037 0.103 0.000 0.627 384 A CB -0.855 18.353 19.000 0.347 0.000 0.818 384 A HN 0.505 nan 8.150 nan 0.000 0.445 385 I N -1.116 119.422 120.570 -0.054 0.000 2.315 385 I HA -0.255 3.912 4.170 -0.005 0.000 0.248 385 I C 2.696 178.750 176.117 -0.106 0.000 1.117 385 I CA 1.600 62.873 61.300 -0.045 0.000 1.404 385 I CB -0.198 37.784 38.000 -0.030 0.000 1.071 385 I HN 0.460 nan 8.210 nan 0.000 0.419 386 M N 0.309 119.780 119.600 -0.216 0.000 2.117 386 M HA -0.195 4.283 4.480 -0.005 0.000 0.262 386 M C 2.302 178.370 176.300 -0.387 0.000 1.065 386 M CA 1.791 56.906 55.300 -0.309 0.000 1.114 386 M CB 0.037 32.350 32.600 -0.479 0.000 1.361 386 M HN 0.031 nan 8.290 nan 0.000 0.408 387 V N 0.449 120.074 119.914 -0.482 0.000 2.295 387 V HA -0.277 3.840 4.120 -0.005 0.000 0.246 387 V C 2.438 178.517 176.094 -0.026 0.000 1.049 387 V CA 2.168 64.294 62.300 -0.290 0.000 1.024 387 V CB -0.923 30.762 31.823 -0.230 0.000 0.648 387 V HN 0.513 nan 8.190 nan 0.000 0.447 388 R N 1.467 121.958 120.500 -0.016 0.000 2.117 388 R HA -0.139 4.198 4.340 -0.005 0.000 0.243 388 R C 2.151 178.471 176.300 0.034 0.000 1.143 388 R CA 1.965 58.083 56.100 0.029 0.000 0.968 388 R CB -1.380 28.940 30.300 0.034 0.000 0.863 388 R HN 0.470 nan 8.270 nan 0.000 0.444 389 G N -0.732 108.080 108.800 0.020 0.000 2.470 389 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.220 389 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.220 389 G C 1.271 176.215 174.900 0.075 0.000 1.121 389 G CA 0.866 45.989 45.100 0.039 0.000 0.766 389 G HN 0.478 nan 8.290 nan 0.000 0.553 390 N N -0.416 118.357 118.700 0.122 0.000 2.270 390 N HA 0.097 4.834 4.740 -0.005 0.000 0.198 390 N C 1.768 177.334 175.510 0.093 0.000 1.117 390 N CA -0.221 52.915 53.050 0.143 0.000 0.845 390 N CB -0.011 38.652 38.487 0.294 0.000 0.980 390 N HN 0.153 nan 8.380 nan 0.000 0.486 391 L N 0.457 121.725 121.223 0.074 0.000 2.042 391 L HA -0.008 4.329 4.340 -0.005 0.000 0.210 391 L C 2.010 178.903 176.870 0.037 0.000 1.076 391 L CA 1.956 56.829 54.840 0.055 0.000 0.749 391 L CB -1.010 41.077 42.059 0.045 0.000 0.893 391 L HN 0.192 nan 8.230 nan 0.000 0.432 392 A N -0.457 122.382 122.820 0.031 0.000 1.858 392 A HA -0.121 4.196 4.320 -0.005 0.000 0.216 392 A C 2.474 180.068 177.584 0.017 0.000 1.190 392 A CA 2.039 54.089 52.037 0.021 0.000 0.617 392 A CB -1.319 17.692 19.000 0.018 0.000 0.827 392 A HN 0.585 nan 8.150 nan 0.000 0.443 393 A N -0.206 122.625 122.820 0.017 0.000 1.940 393 A HA 0.107 4.424 4.320 -0.005 0.000 0.219 393 A C 2.499 180.085 177.584 0.002 0.000 1.176 393 A CA 2.286 54.326 52.037 0.005 0.000 0.631 393 A CB -1.024 17.975 19.000 -0.002 0.000 0.814 393 A HN 1.107 nan 8.150 nan 0.000 0.446 394 A N -0.563 122.265 122.820 0.014 0.000 1.902 394 A HA -0.116 4.201 4.320 -0.005 0.000 0.217 394 A C 2.191 179.783 177.584 0.012 0.000 1.181 394 A CA 1.761 53.807 52.037 0.015 0.000 0.623 394 A CB -0.539 18.483 19.000 0.038 0.000 0.818 394 A HN 0.524 nan 8.150 nan 0.000 0.443 395 M N -0.790 118.819 119.600 0.015 0.000 2.549 395 M HA -0.087 4.390 4.480 -0.005 0.000 0.260 395 M C 1.243 177.547 176.300 0.006 0.000 1.076 395 M CA 0.770 56.076 55.300 0.011 0.000 1.090 395 M CB 0.009 32.616 32.600 0.012 0.000 1.418 395 M HN 0.258 nan 8.290 nan 0.000 0.486 396 Q N -0.557 119.245 119.800 0.003 0.000 2.246 396 Q HA 0.218 4.555 4.340 -0.005 0.000 0.202 396 Q C 1.270 177.267 176.000 -0.005 0.000 0.883 396 Q CA 0.534 56.337 55.803 -0.001 0.000 0.952 396 Q CB 0.638 29.375 28.738 -0.002 0.000 1.078 396 Q HN 0.654 nan 8.270 nan 0.000 0.493 397 G N 0.186 108.983 108.800 -0.005 0.000 2.213 397 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.236 397 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.236 397 G C -0.026 174.863 174.900 -0.018 0.000 0.991 397 G CA -0.078 45.017 45.100 -0.008 0.000 0.629 397 G HN 0.267 nan 8.290 nan 0.000 0.517 398 L N 1.496 122.704 121.223 -0.025 0.000 2.648 398 L HA 0.619 4.956 4.340 -0.005 0.000 0.238 398 L C 0.426 177.264 176.870 -0.055 0.000 1.316 398 L CA -0.261 54.550 54.840 -0.048 0.000 1.241 398 L CB 0.370 42.394 42.059 -0.059 0.000 1.499 398 L HN 0.362 nan 8.230 nan 0.000 0.411 399 L N 1.377 122.580 121.223 -0.035 0.000 2.264 399 L HA 0.855 5.192 4.340 -0.005 0.000 0.289 399 L C -0.002 176.854 176.870 -0.024 0.000 1.044 399 L CA -0.210 54.622 54.840 -0.013 0.000 0.807 399 L CB 1.072 43.139 42.059 0.013 0.000 1.192 399 L HN 0.334 nan 8.230 nan 0.000 0.425 400 A N 6.368 129.176 122.820 -0.019 0.000 2.356 400 A HA 0.775 5.093 4.320 -0.005 0.000 0.310 400 A C -1.349 176.330 177.584 0.159 0.000 1.075 400 A CA -0.539 51.495 52.037 -0.005 0.000 0.746 400 A CB 1.020 19.879 19.000 -0.234 0.000 1.221 400 A HN 0.725 nan 8.150 nan 0.000 0.443 401 L N 4.535 125.840 121.223 0.137 0.000 2.343 401 L HA 0.498 4.835 4.340 -0.005 0.000 0.278 401 L C -2.310 174.644 176.870 0.140 0.000 0.996 401 L CA -1.842 53.091 54.840 0.154 0.000 0.831 401 L CB 2.661 44.799 42.059 0.131 0.000 1.232 401 L HN 0.551 nan 8.230 nan 0.000 0.413 402 P HA 0.355 nan 4.420 nan 0.000 0.281 402 P C -1.411 175.986 177.300 0.161 0.000 1.264 402 P CA -0.676 62.444 63.100 0.033 0.000 0.824 402 P CB 2.602 34.161 31.700 -0.235 0.000 1.092 403 L N 2.240 123.567 121.223 0.175 0.000 2.381 403 L HA 0.549 4.886 4.340 -0.005 0.000 0.274 403 L C -1.413 175.600 176.870 0.238 0.000 0.988 403 L CA -0.923 54.066 54.840 0.249 0.000 0.824 403 L CB 1.433 43.605 42.059 0.189 0.000 1.263 403 L HN 0.189 nan 8.230 nan 0.000 0.410 404 L N 5.033 126.451 121.223 0.326 0.000 2.322 404 L HA 0.955 5.292 4.340 -0.005 0.000 0.281 404 L C -0.733 176.322 176.870 0.308 0.000 1.014 404 L CA -0.059 54.967 54.840 0.310 0.000 0.815 404 L CB 1.566 43.854 42.059 0.382 0.000 1.247 404 L HN 0.799 nan 8.230 nan 0.000 0.421 405 A N 3.119 126.114 122.820 0.291 0.000 2.371 405 A HA 0.971 5.288 4.320 -0.005 0.000 0.311 405 A C -0.403 177.355 177.584 0.291 0.000 1.068 405 A CA 0.127 52.317 52.037 0.255 0.000 0.744 405 A CB 1.489 20.610 19.000 0.201 0.000 1.239 405 A HN 1.012 nan 8.150 nan 0.000 0.435 406 G N -0.672 108.256 108.800 0.214 0.000 2.649 406 G HA2 0.531 4.488 3.960 -0.005 0.000 0.290 406 G HA3 0.531 4.488 3.960 -0.005 0.000 0.290 406 G C -2.156 172.758 174.900 0.023 0.000 1.426 406 G CA -0.430 44.795 45.100 0.207 0.000 0.794 406 G HN 1.042 nan 8.290 nan 0.000 0.483 407 Y N 0.872 121.152 120.300 -0.033 0.000 2.331 407 Y HA 0.539 5.086 4.550 -0.004 0.000 0.334 407 Y C -0.971 174.790 175.900 -0.231 0.000 0.960 407 Y CA -0.936 57.099 58.100 -0.108 0.000 1.130 407 Y CB 2.181 40.688 38.460 0.079 0.000 1.164 407 Y HN 0.447 nan 8.280 nan 0.000 0.458 408 D N 6.795 126.778 120.400 -0.695 0.000 2.380 408 D HA 0.094 4.731 4.640 -0.005 0.000 0.230 408 D C 1.303 177.269 176.300 -0.557 0.000 1.154 408 D CA -0.149 53.526 54.000 -0.540 0.000 0.859 408 D CB 0.494 40.994 40.800 -0.500 0.000 1.045 408 D HN 0.730 nan 8.370 nan 0.000 0.495 409 I N 1.516 121.772 120.570 -0.522 0.000 2.454 409 I HA -0.172 3.996 4.170 -0.005 0.000 0.254 409 I C 0.805 176.705 176.117 -0.361 0.000 1.156 409 I CA 0.930 61.949 61.300 -0.469 0.000 1.433 409 I CB -0.265 37.332 38.000 -0.670 0.000 1.082 409 I HN 0.282 nan 8.210 nan 0.000 0.432 410 H N 1.849 120.832 119.070 -0.145 0.000 2.539 410 H HA 0.472 5.025 4.556 -0.005 0.000 0.269 410 H C 1.173 176.434 175.328 -0.111 0.000 0.980 410 H CA 0.078 56.068 56.048 -0.097 0.000 1.152 410 H CB -0.344 29.382 29.762 -0.061 0.000 1.407 410 H HN 0.428 nan 8.280 nan 0.000 0.564 411 A N 1.209 123.967 122.820 -0.104 0.000 2.445 411 A HA 0.177 4.494 4.320 -0.005 0.000 0.242 411 A C 1.609 179.144 177.584 -0.081 0.000 1.075 411 A CA 0.337 52.300 52.037 -0.122 0.000 0.777 411 A CB 0.448 19.302 19.000 -0.243 0.000 1.013 411 A HN 0.423 nan 8.150 nan 0.000 0.493 412 S N 1.059 116.725 115.700 -0.057 0.000 2.343 412 S HA -0.136 4.332 4.470 -0.005 0.000 0.219 412 S C 0.651 175.224 174.600 -0.045 0.000 1.033 412 S CA 1.371 59.549 58.200 -0.037 0.000 1.014 412 S CB -0.466 62.717 63.200 -0.028 0.000 0.915 412 S HN 0.840 nan 8.310 nan 0.000 0.435 413 D N 2.794 123.158 120.400 -0.060 0.000 2.396 413 D HA 0.411 5.048 4.640 -0.005 0.000 0.225 413 D C -2.006 174.247 176.300 -0.079 0.000 1.121 413 D CA -2.647 51.321 54.000 -0.053 0.000 0.853 413 D CB 1.437 42.212 40.800 -0.042 0.000 1.043 413 D HN -0.063 nan 8.370 nan 0.000 0.500 414 P HA -0.184 nan 4.420 nan 0.000 0.216 414 P C 1.246 178.555 177.300 0.014 0.000 1.150 414 P CA 0.983 64.080 63.100 -0.004 0.000 0.843 414 P CB 0.262 32.004 31.700 0.070 0.000 0.787 415 Q N -0.650 119.154 119.800 0.006 0.000 2.226 415 Q HA -0.075 4.262 4.340 -0.005 0.000 0.204 415 Q C 1.694 177.672 176.000 -0.037 0.000 0.975 415 Q CA 1.808 57.615 55.803 0.008 0.000 0.866 415 Q CB -0.614 28.131 28.738 0.011 0.000 0.915 415 Q HN 0.369 nan 8.270 nan 0.000 0.440 416 S N -1.857 113.798 115.700 -0.076 0.000 2.593 416 S HA 0.399 4.866 4.470 -0.005 0.000 0.236 416 S C 1.409 175.888 174.600 -0.201 0.000 0.991 416 S CA 0.207 58.343 58.200 -0.105 0.000 0.963 416 S CB 0.637 63.795 63.200 -0.071 0.000 0.865 416 S HN 0.218 nan 8.310 nan 0.000 0.488 417 A N 1.360 123.986 122.820 -0.324 0.000 2.248 417 A HA 0.433 4.750 4.320 -0.005 0.000 0.210 417 A C 1.362 178.568 177.584 -0.630 0.000 1.174 417 A CA 0.458 52.138 52.037 -0.595 0.000 0.750 417 A CB -1.106 17.262 19.000 -1.054 0.000 0.780 417 A HN 0.693 nan 8.150 nan 0.000 0.478 418 G N -0.129 108.452 108.800 -0.365 0.000 2.491 418 G HA2 0.446 4.403 3.960 -0.005 0.000 0.242 418 G HA3 0.446 4.403 3.960 -0.005 0.000 0.242 418 G C -0.096 174.655 174.900 -0.248 0.000 1.266 418 G CA -0.411 44.553 45.100 -0.227 0.000 0.844 418 G HN 0.269 nan 8.290 nan 0.000 0.571 419 R N 0.932 121.287 120.500 -0.241 0.000 2.621 419 R HA 0.472 4.809 4.340 -0.005 0.000 0.284 419 R C -1.034 175.261 176.300 -0.008 0.000 0.998 419 R CA -0.718 55.244 56.100 -0.230 0.000 0.895 419 R CB 2.180 32.063 30.300 -0.695 0.000 1.195 419 R HN 0.477 nan 8.270 nan 0.000 0.450 420 I N 2.226 122.829 120.570 0.054 0.000 2.499 420 I HA 0.421 4.588 4.170 -0.005 0.000 0.288 420 I C -0.650 175.542 176.117 0.126 0.000 1.048 420 I CA -1.025 60.343 61.300 0.113 0.000 1.062 420 I CB 2.430 40.473 38.000 0.071 0.000 1.238 420 I HN 0.097 nan 8.210 nan 0.000 0.426 421 V N 4.506 124.523 119.914 0.171 0.000 2.638 421 V HA 0.509 4.626 4.120 -0.005 0.000 0.306 421 V C -0.061 176.046 176.094 0.021 0.000 1.052 421 V CA -0.582 61.761 62.300 0.072 0.000 0.885 421 V CB 1.959 33.814 31.823 0.053 0.000 0.999 421 V HN 0.844 nan 8.190 nan 0.000 0.424 422 S N 3.457 119.088 115.700 -0.115 0.000 2.681 422 S HA 0.908 5.376 4.470 -0.005 0.000 0.299 422 S C -1.037 173.389 174.600 -0.290 0.000 1.113 422 S CA -0.618 57.568 58.200 -0.024 0.000 1.013 422 S CB 1.765 64.980 63.200 0.025 0.000 1.076 422 S HN 0.375 nan 8.310 nan 0.000 0.534 423 F N 0.317 120.309 119.950 0.070 0.000 2.588 423 F HA 0.493 5.017 4.527 -0.004 0.000 0.310 423 F C -0.261 175.564 175.800 0.042 0.000 1.082 423 F CA -0.822 57.218 58.000 0.067 0.000 0.929 423 F CB 1.940 40.962 39.000 0.035 0.000 1.254 423 F HN 0.773 nan 8.300 nan 0.000 0.455 424 D N 0.676 121.199 120.400 0.204 0.000 2.442 424 D HA 0.543 5.180 4.640 -0.005 0.000 0.254 424 D C 0.711 177.090 176.300 0.131 0.000 1.069 424 D CA -0.631 53.442 54.000 0.122 0.000 1.017 424 D CB 1.044 41.874 40.800 0.050 0.000 1.172 424 D HN 0.529 nan 8.370 nan 0.000 0.561 425 A N -0.155 122.720 122.820 0.092 0.000 2.024 425 A HA 0.092 4.410 4.320 -0.005 0.000 0.220 425 A C 1.975 179.607 177.584 0.080 0.000 1.164 425 A CA 1.826 53.916 52.037 0.088 0.000 0.643 425 A CB -1.157 17.881 19.000 0.065 0.000 0.806 425 A HN 0.687 nan 8.150 nan 0.000 0.451 426 A N -2.166 120.694 122.820 0.067 0.000 2.251 426 A HA 0.436 4.753 4.320 -0.005 0.000 0.209 426 A C 1.677 179.306 177.584 0.075 0.000 1.187 426 A CA 1.132 53.202 52.037 0.056 0.000 0.823 426 A CB -0.661 18.358 19.000 0.032 0.000 0.846 426 A HN 1.811 nan 8.150 nan 0.000 0.486 427 G N -1.833 107.037 108.800 0.118 0.000 2.159 427 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.227 427 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.227 427 G C 0.652 175.694 174.900 0.238 0.000 0.986 427 G CA 0.059 45.267 45.100 0.180 0.000 0.651 427 G HN 1.352 nan 8.290 nan 0.000 0.523 428 G N 0.382 109.250 108.800 0.114 0.000 2.442 428 G HA2 0.501 4.458 3.960 -0.005 0.000 0.249 428 G HA3 0.501 4.458 3.960 -0.005 0.000 0.249 428 G C 0.473 175.352 174.900 -0.035 0.000 1.263 428 G CA 0.228 45.304 45.100 -0.041 0.000 0.846 428 G HN 0.984 nan 8.290 nan 0.000 0.555 429 W N 1.074 122.259 121.300 -0.192 0.000 2.882 429 W HA 0.679 5.337 4.660 -0.003 0.000 0.345 429 W C -1.237 175.087 176.519 -0.325 0.000 1.125 429 W CA -1.614 55.445 57.345 -0.477 0.000 1.167 429 W CB 1.553 30.592 29.460 -0.702 0.000 1.431 429 W HN 0.484 nan 8.180 nan 0.000 0.543 430 N N 1.012 119.640 118.700 -0.119 0.000 2.478 430 N HA 0.372 5.109 4.740 -0.005 0.000 0.291 430 N C -1.796 173.740 175.510 0.042 0.000 1.090 430 N CA -0.467 52.530 53.050 -0.088 0.000 0.911 430 N CB 1.814 40.211 38.487 -0.150 0.000 1.546 430 N HN 0.452 nan 8.380 nan 0.000 0.500 431 I N 1.933 122.597 120.570 0.156 0.000 2.436 431 I HA 0.103 4.270 4.170 -0.005 0.000 0.289 431 I C 0.521 176.658 176.117 0.032 0.000 1.083 431 I CA -0.249 61.130 61.300 0.132 0.000 1.372 431 I CB 0.587 38.701 38.000 0.190 0.000 1.408 431 I HN 0.551 nan 8.210 nan 0.000 0.516 432 E N 6.071 126.273 120.200 0.003 0.000 2.344 432 E HA 0.025 4.372 4.350 -0.005 0.000 0.270 432 E C 0.277 176.838 176.600 -0.066 0.000 1.021 432 E CA 0.380 56.748 56.400 -0.054 0.000 0.887 432 E CB 0.721 30.379 29.700 -0.070 0.000 0.997 432 E HN 0.363 nan 8.360 nan 0.000 0.429 433 E N 3.293 123.437 120.200 -0.092 0.000 2.447 433 E HA 0.029 4.376 4.350 -0.005 0.000 0.204 433 E C 0.268 176.796 176.600 -0.119 0.000 0.977 433 E CA 0.189 56.540 56.400 -0.082 0.000 0.950 433 E CB 0.396 30.061 29.700 -0.059 0.000 0.975 433 E HN 0.606 nan 8.360 nan 0.000 0.496 434 E N 0.250 120.322 120.200 -0.212 0.000 2.511 434 E HA 0.064 4.411 4.350 -0.005 0.000 0.196 434 E C 0.938 177.278 176.600 -0.433 0.000 1.066 434 E CA 0.590 56.806 56.400 -0.305 0.000 0.871 434 E CB 0.462 29.903 29.700 -0.431 0.000 0.863 434 E HN 0.320 nan 8.360 nan 0.000 0.520 435 G N 1.187 109.789 108.800 -0.331 0.000 2.279 435 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.223 435 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.223 435 G C 0.026 174.730 174.900 -0.326 0.000 1.015 435 G CA 0.335 45.241 45.100 -0.323 0.000 0.621 435 G HN 0.341 nan 8.290 nan 0.000 0.506 436 Y N -1.609 118.495 120.300 -0.325 0.000 2.670 436 Y HA 0.878 5.426 4.550 -0.004 0.000 0.334 436 Y C -0.698 175.143 175.900 -0.099 0.000 1.185 436 Y CA -1.136 56.847 58.100 -0.195 0.000 1.053 436 Y CB 1.004 39.306 38.460 -0.264 0.000 1.298 436 Y HN 0.494 nan 8.280 nan 0.000 0.459 437 Q N 1.271 121.178 119.800 0.179 0.000 2.633 437 Q HA 0.871 5.208 4.340 -0.005 0.000 0.289 437 Q C -2.080 174.017 176.000 0.162 0.000 0.940 437 Q CA -0.113 55.762 55.803 0.119 0.000 0.785 437 Q CB 2.479 31.241 28.738 0.041 0.000 1.467 437 Q HN 1.441 nan 8.270 nan 0.000 0.401 438 A N 0.528 123.425 122.820 0.128 0.000 2.594 438 A HA 0.846 5.163 4.320 -0.005 0.000 0.295 438 A C -1.403 176.238 177.584 0.095 0.000 1.071 438 A CA 0.010 52.117 52.037 0.116 0.000 0.685 438 A CB 1.178 20.247 19.000 0.114 0.000 1.285 438 A HN 1.274 nan 8.150 nan 0.000 0.405 439 V N -1.469 118.502 119.914 0.096 0.000 3.040 439 V HA 1.040 5.157 4.120 -0.005 0.000 0.312 439 V C 0.311 176.452 176.094 0.079 0.000 1.115 439 V CA -0.127 62.224 62.300 0.086 0.000 0.998 439 V CB 0.917 32.802 31.823 0.105 0.000 1.042 439 V HN 2.921 nan 8.190 nan 0.000 0.433 440 G N 1.734 110.574 108.800 0.067 0.000 2.541 440 G HA2 0.129 4.086 3.960 -0.005 0.000 0.686 440 G HA3 0.129 4.086 3.960 -0.005 0.000 0.686 440 G C 0.455 175.388 174.900 0.055 0.000 1.286 440 G CA 0.320 45.457 45.100 0.062 0.000 0.894 440 G HN 2.264 nan 8.290 nan 0.000 0.575 441 S N -1.181 114.555 115.700 0.059 0.000 2.465 441 S HA 0.131 4.598 4.470 -0.005 0.000 0.241 441 S C 2.061 176.727 174.600 0.109 0.000 1.000 441 S CA 1.946 60.185 58.200 0.067 0.000 0.964 441 S CB 0.046 63.289 63.200 0.071 0.000 0.763 441 S HN 2.138 nan 8.310 nan 0.000 0.512 442 G N 1.059 109.939 108.800 0.134 0.000 3.233 442 G HA2 0.236 4.193 3.960 -0.005 0.000 0.234 442 G HA3 0.236 4.193 3.960 -0.005 0.000 0.234 442 G C 1.267 176.264 174.900 0.162 0.000 1.137 442 G CA 0.321 45.568 45.100 0.245 0.000 0.763 442 G HN 0.633 nan 8.290 nan 0.000 0.549 443 S N 0.634 116.373 115.700 0.065 0.000 2.382 443 S HA -0.095 4.372 4.470 -0.005 0.000 0.228 443 S C 2.176 176.769 174.600 -0.012 0.000 1.027 443 S CA 0.721 58.946 58.200 0.043 0.000 0.991 443 S CB -0.253 62.971 63.200 0.040 0.000 0.823 443 S HN 0.070 nan 8.310 nan 0.000 0.469 444 L N 0.668 121.803 121.223 -0.148 0.000 2.046 444 L HA 0.134 4.471 4.340 -0.005 0.000 0.208 444 L C 2.325 179.066 176.870 -0.215 0.000 1.077 444 L CA 1.310 56.007 54.840 -0.237 0.000 0.747 444 L CB -1.632 40.183 42.059 -0.407 0.000 0.896 444 L HN 0.271 nan 8.230 nan 0.000 0.432 445 F N -0.436 119.530 119.950 0.026 0.000 2.186 445 F HA -0.115 4.409 4.527 -0.004 0.000 0.299 445 F C 2.465 178.277 175.800 0.019 0.000 1.090 445 F CA 0.964 58.975 58.000 0.020 0.000 1.307 445 F CB -1.305 37.702 39.000 0.011 0.000 1.019 445 F HN 0.059 nan 8.300 nan 0.000 0.489 446 A N -0.005 122.931 122.820 0.194 0.000 1.898 446 A HA -0.176 4.141 4.320 -0.005 0.000 0.216 446 A C 2.257 179.869 177.584 0.047 0.000 1.181 446 A CA 1.529 53.635 52.037 0.115 0.000 0.620 446 A CB -0.590 18.474 19.000 0.106 0.000 0.819 446 A HN 0.309 nan 8.150 nan 0.000 0.442 447 K N -0.194 120.242 120.400 0.060 0.000 2.097 447 K HA -0.042 4.275 4.320 -0.005 0.000 0.205 447 K C 2.243 178.860 176.600 0.029 0.000 1.050 447 K CA 1.382 57.714 56.287 0.076 0.000 0.938 447 K CB -0.133 32.469 32.500 0.169 0.000 0.718 447 K HN 0.420 nan 8.250 nan 0.000 0.442 448 S N 0.415 116.143 115.700 0.046 0.000 2.423 448 S HA -0.109 4.358 4.470 -0.005 0.000 0.231 448 S C 1.953 176.570 174.600 0.028 0.000 1.014 448 S CA 1.137 59.367 58.200 0.050 0.000 0.965 448 S CB -0.049 63.193 63.200 0.069 0.000 0.785 448 S HN 0.296 nan 8.310 nan 0.000 0.495 449 S N 1.437 117.151 115.700 0.024 0.000 2.357 449 S HA 0.041 4.508 4.470 -0.005 0.000 0.221 449 S C 1.912 176.470 174.600 -0.071 0.000 1.031 449 S CA 0.861 59.069 58.200 0.013 0.000 0.982 449 S CB -0.307 62.923 63.200 0.050 0.000 0.853 449 S HN 0.429 nan 8.310 nan 0.000 0.458 450 M N 1.092 120.570 119.600 -0.203 0.000 2.213 450 M HA -0.095 4.382 4.480 -0.005 0.000 0.263 450 M C 2.323 178.363 176.300 -0.434 0.000 1.062 450 M CA 1.439 56.484 55.300 -0.423 0.000 1.105 450 M CB -0.371 31.710 32.600 -0.865 0.000 1.385 450 M HN 0.326 nan 8.290 nan 0.000 0.417 451 K N 0.577 120.794 120.400 -0.304 0.000 2.113 451 K HA -0.188 4.129 4.320 -0.005 0.000 0.208 451 K C 1.798 178.432 176.600 0.057 0.000 1.047 451 K CA 1.279 57.569 56.287 0.004 0.000 0.928 451 K CB 0.156 32.723 32.500 0.111 0.000 0.716 451 K HN 0.140 nan 8.250 nan 0.000 0.446 452 K N 0.213 120.626 120.400 0.023 0.000 2.243 452 K HA 0.027 4.345 4.320 -0.005 0.000 0.201 452 K C 1.895 178.519 176.600 0.041 0.000 1.051 452 K CA 0.649 56.961 56.287 0.042 0.000 0.970 452 K CB 0.255 32.775 32.500 0.034 0.000 0.755 452 K HN 0.259 nan 8.250 nan 0.000 0.465 453 L N -0.703 120.536 121.223 0.026 0.000 2.554 453 L HA 0.063 4.400 4.340 -0.005 0.000 0.225 453 L C 1.990 178.903 176.870 0.072 0.000 1.104 453 L CA 0.018 54.877 54.840 0.033 0.000 0.866 453 L CB -0.250 41.818 42.059 0.014 0.000 1.047 453 L HN -0.022 nan 8.230 nan 0.000 0.468 454 Y N 1.818 122.090 120.300 -0.046 0.000 2.256 454 Y HA -0.303 4.244 4.550 -0.005 0.000 0.288 454 Y C 2.824 178.755 175.900 0.050 0.000 1.155 454 Y CA 1.347 59.454 58.100 0.012 0.000 1.203 454 Y CB -0.243 38.266 38.460 0.083 0.000 0.980 454 Y HN 0.280 nan 8.280 nan 0.000 0.530 455 S N -0.850 114.841 115.700 -0.016 0.000 2.500 455 S HA -0.201 4.266 4.470 -0.005 0.000 0.239 455 S C 1.496 176.029 174.600 -0.112 0.000 0.989 455 S CA 1.180 59.328 58.200 -0.087 0.000 0.951 455 S CB -0.468 62.730 63.200 -0.003 0.000 0.759 455 S HN 0.676 nan 8.310 nan 0.000 0.523 456 Q N 0.557 120.303 119.800 -0.092 0.000 2.425 456 Q HA 0.228 4.565 4.340 -0.005 0.000 0.204 456 Q C -0.361 175.579 176.000 -0.100 0.000 0.933 456 Q CA 0.051 55.810 55.803 -0.074 0.000 0.939 456 Q CB 0.248 28.962 28.738 -0.040 0.000 1.044 456 Q HN 0.408 nan 8.270 nan 0.000 0.513 457 V N 2.020 121.827 119.914 -0.178 0.000 2.427 457 V HA 0.029 4.147 4.120 -0.005 0.000 0.268 457 V C 1.046 177.070 176.094 -0.116 0.000 1.046 457 V CA 0.793 63.007 62.300 -0.144 0.000 0.970 457 V CB 0.882 32.598 31.823 -0.178 0.000 1.001 457 V HN 0.353 nan 8.190 nan 0.000 0.476 458 T N -0.545 113.977 114.554 -0.052 0.000 3.058 458 T HA 0.323 4.670 4.350 -0.005 0.000 0.278 458 T C -0.027 174.691 174.700 0.030 0.000 0.974 458 T CA 0.303 62.392 62.100 -0.017 0.000 0.893 458 T CB 0.180 69.032 68.868 -0.027 0.000 1.138 458 T HN 0.732 nan 8.240 nan 0.000 0.529 459 D N -1.442 118.959 120.400 0.002 0.000 2.769 459 D HA 0.395 5.032 4.640 -0.005 0.000 0.309 459 D C 1.283 177.325 176.300 -0.429 0.000 1.315 459 D CA -0.253 53.729 54.000 -0.031 0.000 0.780 459 D CB 0.265 41.040 40.800 -0.043 0.000 1.312 459 D HN -0.047 nan 8.370 nan 0.000 0.437 460 G N -0.468 107.836 108.800 -0.827 0.000 2.469 460 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.219 460 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.219 460 G C 1.020 175.599 174.900 -0.534 0.000 1.150 460 G CA 1.566 45.944 45.100 -1.203 0.000 0.763 460 G HN 0.632 nan 8.290 nan 0.000 0.561 461 D N 0.043 120.263 120.400 -0.300 0.000 2.162 461 D HA -0.079 4.558 4.640 -0.005 0.000 0.203 461 D C 2.815 179.030 176.300 -0.141 0.000 0.967 461 D CA 1.421 55.314 54.000 -0.179 0.000 0.840 461 D CB 0.018 40.745 40.800 -0.122 0.000 0.972 461 D HN 0.380 nan 8.370 nan 0.000 0.482 462 S N -1.132 114.488 115.700 -0.134 0.000 2.453 462 S HA 0.029 4.496 4.470 -0.005 0.000 0.231 462 S C 2.177 176.735 174.600 -0.071 0.000 1.005 462 S CA 0.697 58.845 58.200 -0.088 0.000 0.949 462 S CB -0.389 62.767 63.200 -0.072 0.000 0.774 462 S HN 0.265 nan 8.310 nan 0.000 0.510 463 G N 1.966 110.698 108.800 -0.114 0.000 2.402 463 G HA2 -0.059 3.898 3.960 -0.005 0.000 0.216 463 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.216 463 G C 1.328 176.228 174.900 0.001 0.000 1.162 463 G CA 0.833 45.920 45.100 -0.021 0.000 0.777 463 G HN 0.465 nan 8.290 nan 0.000 0.539 464 L N 0.555 121.738 121.223 -0.067 0.000 2.093 464 L HA 0.139 4.476 4.340 -0.005 0.000 0.208 464 L C 2.644 179.504 176.870 -0.016 0.000 1.085 464 L CA 1.926 56.746 54.840 -0.032 0.000 0.755 464 L CB -0.448 41.571 42.059 -0.067 0.000 0.904 464 L HN 0.224 nan 8.230 nan 0.000 0.435 465 R N -1.120 119.360 120.500 -0.034 0.000 2.075 465 R HA -0.093 4.244 4.340 -0.005 0.000 0.232 465 R C 2.048 178.346 176.300 -0.002 0.000 1.126 465 R CA 1.660 57.744 56.100 -0.027 0.000 0.963 465 R CB -0.235 30.039 30.300 -0.043 0.000 0.858 465 R HN 0.340 nan 8.270 nan 0.000 0.435 466 V N 1.222 121.143 119.914 0.012 0.000 2.407 466 V HA -0.203 3.914 4.120 -0.005 0.000 0.248 466 V C 2.492 178.615 176.094 0.048 0.000 1.055 466 V CA 1.840 64.160 62.300 0.033 0.000 1.049 466 V CB -0.604 31.255 31.823 0.060 0.000 0.662 466 V HN 0.527 nan 8.190 nan 0.000 0.455 467 A N -0.227 122.630 122.820 0.063 0.000 1.902 467 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 467 A C 2.380 180.009 177.584 0.074 0.000 1.181 467 A CA 2.085 54.168 52.037 0.075 0.000 0.623 467 A CB -0.648 18.406 19.000 0.089 0.000 0.818 467 A HN 0.341 nan 8.150 nan 0.000 0.443 468 V N -0.128 119.825 119.914 0.063 0.000 2.427 468 V HA -0.241 3.876 4.120 -0.005 0.000 0.248 468 V C 2.488 178.645 176.094 0.106 0.000 1.051 468 V CA 2.264 64.612 62.300 0.081 0.000 1.048 468 V CB -0.648 31.205 31.823 0.051 0.000 0.666 468 V HN 0.779 nan 8.190 nan 0.000 0.456 469 E N 0.200 120.443 120.200 0.070 0.000 2.106 469 E HA -0.173 4.174 4.350 -0.005 0.000 0.192 469 E C 2.227 178.907 176.600 0.134 0.000 0.984 469 E CA 1.141 57.592 56.400 0.085 0.000 0.806 469 E CB -0.208 29.506 29.700 0.023 0.000 0.750 469 E HN 0.567 nan 8.360 nan 0.000 0.458 470 A N 0.954 123.829 122.820 0.092 0.000 1.902 470 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 470 A C 2.162 179.814 177.584 0.112 0.000 1.181 470 A CA 1.115 53.202 52.037 0.083 0.000 0.623 470 A CB -0.652 18.374 19.000 0.044 0.000 0.818 470 A HN 0.316 nan 8.150 nan 0.000 0.443 471 L N -2.271 119.023 121.223 0.119 0.000 2.131 471 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 471 L C 2.566 179.505 176.870 0.115 0.000 1.092 471 L CA 1.610 56.517 54.840 0.112 0.000 0.759 471 L CB -0.562 41.564 42.059 0.111 0.000 0.903 471 L HN 0.603 nan 8.230 nan 0.000 0.435 472 Y N 0.898 121.220 120.300 0.037 0.000 2.200 472 Y HA -0.258 4.289 4.550 -0.005 0.000 0.290 472 Y C 2.361 178.265 175.900 0.008 0.000 1.137 472 Y CA 1.630 59.745 58.100 0.025 0.000 1.163 472 Y CB -0.038 38.438 38.460 0.027 0.000 0.988 472 Y HN 0.193 nan 8.280 nan 0.000 0.518 473 D N -0.123 120.367 120.400 0.150 0.000 2.144 473 D HA -0.135 4.502 4.640 -0.005 0.000 0.200 473 D C 2.229 178.509 176.300 -0.033 0.000 0.978 473 D CA 1.234 55.268 54.000 0.056 0.000 0.833 473 D CB -0.310 40.559 40.800 0.114 0.000 0.961 473 D HN 0.482 nan 8.370 nan 0.000 0.470 474 A N 1.295 124.138 122.820 0.038 0.000 1.877 474 A HA -0.069 4.248 4.320 -0.005 0.000 0.216 474 A C 2.337 179.879 177.584 -0.071 0.000 1.186 474 A CA 2.127 54.207 52.037 0.071 0.000 0.620 474 A CB -0.641 18.436 19.000 0.128 0.000 0.822 474 A HN 0.232 nan 8.150 nan 0.000 0.443 475 A N -0.469 122.280 122.820 -0.117 0.000 1.969 475 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 475 A C 1.819 179.244 177.584 -0.266 0.000 1.169 475 A CA 2.013 53.944 52.037 -0.177 0.000 0.635 475 A CB -0.584 18.298 19.000 -0.197 0.000 0.810 475 A HN 0.478 nan 8.150 nan 0.000 0.445 476 D N -0.328 119.864 120.400 -0.345 0.000 2.178 476 D HA -0.102 4.535 4.640 -0.005 0.000 0.201 476 D C 0.917 177.021 176.300 -0.326 0.000 0.980 476 D CA 1.298 55.095 54.000 -0.338 0.000 0.842 476 D CB -0.020 40.599 40.800 -0.302 0.000 0.948 476 D HN 0.407 nan 8.370 nan 0.000 0.472 477 D N -0.948 119.174 120.400 -0.464 0.000 2.449 477 D HA 0.036 4.673 4.640 -0.005 0.000 0.210 477 D C -0.382 175.547 176.300 -0.619 0.000 1.094 477 D CA 0.069 53.624 54.000 -0.742 0.000 0.846 477 D CB 0.597 40.472 40.800 -1.542 0.000 1.003 477 D HN 0.166 nan 8.370 nan 0.000 0.504 478 D N 0.024 120.224 120.400 -0.333 0.000 2.471 478 D HA 0.064 4.701 4.640 -0.005 0.000 0.245 478 D C 1.163 177.426 176.300 -0.061 0.000 1.116 478 D CA -0.418 53.538 54.000 -0.073 0.000 0.853 478 D CB 1.441 42.313 40.800 0.120 0.000 1.123 478 D HN -0.194 nan 8.370 nan 0.000 0.540 479 S N 2.484 118.156 115.700 -0.046 0.000 2.500 479 S HA -0.102 4.365 4.470 -0.005 0.000 0.239 479 S C 1.682 176.269 174.600 -0.021 0.000 0.989 479 S CA 0.672 58.846 58.200 -0.042 0.000 0.951 479 S CB -0.088 63.092 63.200 -0.032 0.000 0.759 479 S HN 0.434 nan 8.310 nan 0.000 0.523 480 A N 0.555 123.376 122.820 0.002 0.000 2.251 480 A HA 0.350 4.667 4.320 -0.005 0.000 0.209 480 A C 0.881 178.471 177.584 0.010 0.000 1.187 480 A CA 0.185 52.228 52.037 0.010 0.000 0.823 480 A CB -0.169 18.848 19.000 0.027 0.000 0.846 480 A HN 0.442 nan 8.150 nan 0.000 0.486 481 T N 0.533 115.088 114.554 0.002 0.000 2.779 481 T HA 0.517 4.864 4.350 -0.005 0.000 0.280 481 T C 0.348 175.030 174.700 -0.030 0.000 0.987 481 T CA -0.036 62.065 62.100 0.001 0.000 0.966 481 T CB 1.510 70.390 68.868 0.020 0.000 0.933 481 T HN 0.315 nan 8.240 nan 0.000 0.442 482 G N 1.792 110.578 108.800 -0.024 0.000 2.370 482 G HA2 0.524 4.481 3.960 -0.005 0.000 0.272 482 G HA3 0.524 4.481 3.960 -0.005 0.000 0.272 482 G C 0.504 175.374 174.900 -0.050 0.000 1.208 482 G CA -0.548 44.526 45.100 -0.042 0.000 0.856 482 G HN 0.855 nan 8.290 nan 0.000 0.500 483 G N 1.793 110.543 108.800 -0.082 0.000 2.588 483 G HA2 0.559 4.517 3.960 -0.005 0.000 0.281 483 G HA3 0.559 4.517 3.960 -0.005 0.000 0.281 483 G C -2.429 172.450 174.900 -0.036 0.000 1.236 483 G CA -1.072 43.979 45.100 -0.083 0.000 0.969 483 G HN 0.524 nan 8.290 nan 0.000 0.504 484 P HA 0.138 nan 4.420 nan 0.000 0.268 484 P C -0.879 176.313 177.300 -0.181 0.000 1.204 484 P CA 0.065 63.151 63.100 -0.024 0.000 0.768 484 P CB 0.837 32.684 31.700 0.244 0.000 0.842 485 D N 3.342 123.491 120.400 -0.418 0.000 2.472 485 D HA 0.105 4.742 4.640 -0.005 0.000 0.234 485 D C 0.638 176.718 176.300 -0.366 0.000 1.088 485 D CA -0.354 53.466 54.000 -0.299 0.000 0.882 485 D CB 0.511 41.168 40.800 -0.237 0.000 1.037 485 D HN -0.036 nan 8.370 nan 0.000 0.520 486 L N 3.659 124.771 121.223 -0.185 0.000 2.141 486 L HA -0.077 4.261 4.340 -0.005 0.000 0.209 486 L C 2.393 179.233 176.870 -0.050 0.000 1.094 486 L CA 0.850 55.646 54.840 -0.074 0.000 0.763 486 L CB -0.557 41.519 42.059 0.029 0.000 0.908 486 L HN 0.350 nan 8.230 nan 0.000 0.437 487 V N -0.554 119.323 119.914 -0.061 0.000 2.358 487 V HA -0.235 3.882 4.120 -0.005 0.000 0.246 487 V C 2.392 178.457 176.094 -0.047 0.000 1.047 487 V CA 1.641 63.917 62.300 -0.040 0.000 1.035 487 V CB -0.452 31.349 31.823 -0.037 0.000 0.658 487 V HN 0.418 nan 8.190 nan 0.000 0.452 488 R N -0.319 120.130 120.500 -0.085 0.000 2.312 488 R HA 0.266 4.603 4.340 -0.005 0.000 0.205 488 R C 1.458 177.709 176.300 -0.082 0.000 0.904 488 R CA 0.628 56.683 56.100 -0.075 0.000 1.052 488 R CB 0.309 30.560 30.300 -0.083 0.000 1.014 488 R HN 0.561 nan 8.270 nan 0.000 0.503 489 G N 2.122 110.840 108.800 -0.137 0.000 2.246 489 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.273 489 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.273 489 G C -0.051 174.722 174.900 -0.211 0.000 1.055 489 G CA -0.008 45.041 45.100 -0.085 0.000 0.851 489 G HN 0.238 nan 8.290 nan 0.000 0.500 490 I N -0.430 119.828 120.570 -0.519 0.000 2.404 490 I HA 0.717 4.884 4.170 -0.005 0.000 0.293 490 I C 0.065 175.808 176.117 -0.623 0.000 0.992 490 I CA -0.969 60.127 61.300 -0.340 0.000 1.149 490 I CB 1.155 39.044 38.000 -0.185 0.000 1.315 490 I HN 0.007 nan 8.210 nan 0.000 0.446 491 F N 5.140 125.096 119.950 0.010 0.000 2.640 491 F HA 0.579 5.103 4.527 -0.005 0.000 0.324 491 F C -2.332 173.477 175.800 0.014 0.000 1.077 491 F CA -2.481 55.529 58.000 0.018 0.000 0.965 491 F CB 0.865 39.876 39.000 0.018 0.000 1.351 491 F HN 0.177 nan 8.300 nan 0.000 0.487 492 P HA 0.113 nan 4.420 nan 0.000 0.268 492 P C -0.521 176.844 177.300 0.109 0.000 1.208 492 P CA -0.093 63.084 63.100 0.128 0.000 0.777 492 P CB 0.434 32.211 31.700 0.128 0.000 0.875 493 T N -0.911 113.680 114.554 0.061 0.000 2.944 493 T HA 0.814 5.161 4.350 -0.005 0.000 0.284 493 T C -0.513 174.209 174.700 0.037 0.000 1.010 493 T CA -0.763 61.359 62.100 0.037 0.000 1.025 493 T CB 1.443 70.310 68.868 -0.002 0.000 1.079 493 T HN 0.453 nan 8.240 nan 0.000 0.516 494 A N 0.788 123.626 122.820 0.030 0.000 2.594 494 A HA 0.731 5.048 4.320 -0.005 0.000 0.295 494 A C -1.288 176.319 177.584 0.038 0.000 1.071 494 A CA -0.805 51.257 52.037 0.041 0.000 0.685 494 A CB 1.781 20.806 19.000 0.042 0.000 1.285 494 A HN 0.907 nan 8.150 nan 0.000 0.405 495 V N 1.955 121.905 119.914 0.059 0.000 2.709 495 V HA 0.533 4.650 4.120 -0.005 0.000 0.308 495 V C -0.696 175.452 176.094 0.090 0.000 1.062 495 V CA -0.286 62.053 62.300 0.064 0.000 0.901 495 V CB 1.761 33.630 31.823 0.076 0.000 1.003 495 V HN 0.749 nan 8.190 nan 0.000 0.425 496 I N 5.343 125.963 120.570 0.083 0.000 2.474 496 I HA 0.569 4.737 4.170 -0.005 0.000 0.294 496 I C -0.925 175.260 176.117 0.114 0.000 1.005 496 I CA -0.563 60.815 61.300 0.130 0.000 1.113 496 I CB 2.023 40.086 38.000 0.104 0.000 1.289 496 I HN 0.425 nan 8.210 nan 0.000 0.436 497 I N 5.263 125.925 120.570 0.154 0.000 2.466 497 I HA 0.397 4.564 4.170 -0.005 0.000 0.289 497 I C -1.142 175.002 176.117 0.046 0.000 1.026 497 I CA -0.529 60.825 61.300 0.091 0.000 1.078 497 I CB 1.866 39.952 38.000 0.144 0.000 1.249 497 I HN 0.558 nan 8.210 nan 0.000 0.429 498 D N 4.597 124.919 120.400 -0.130 0.000 2.867 498 D HA 0.434 5.071 4.640 -0.005 0.000 0.308 498 D C 0.822 176.602 176.300 -0.867 0.000 1.202 498 D CA -0.495 53.242 54.000 -0.439 0.000 1.035 498 D CB 0.795 41.513 40.800 -0.137 0.000 1.427 498 D HN 0.368 nan 8.370 nan 0.000 0.570 499 A N -0.571 121.673 122.820 -0.960 0.000 2.032 499 A HA -0.156 4.161 4.320 -0.005 0.000 0.221 499 A C 1.159 178.677 177.584 -0.109 0.000 1.165 499 A CA 1.761 53.437 52.037 -0.601 0.000 0.645 499 A CB -0.766 18.103 19.000 -0.217 0.000 0.807 499 A HN 0.514 nan 8.150 nan 0.000 0.453 500 D N -0.833 119.499 120.400 -0.113 0.000 2.328 500 D HA 0.365 5.002 4.640 -0.005 0.000 0.226 500 D C 1.054 177.276 176.300 -0.130 0.000 1.066 500 D CA 1.232 55.203 54.000 -0.048 0.000 0.861 500 D CB 0.103 40.873 40.800 -0.050 0.000 0.912 500 D HN 0.631 nan 8.370 nan 0.000 0.521 501 G N 0.426 109.089 108.800 -0.228 0.000 2.592 501 G HA2 0.122 4.079 3.960 -0.005 0.000 0.684 501 G HA3 0.122 4.079 3.960 -0.005 0.000 0.684 501 G C -0.692 174.044 174.900 -0.274 0.000 1.291 501 G CA -0.526 44.243 45.100 -0.551 0.000 0.891 501 G HN 0.331 nan 8.290 nan 0.000 0.544 502 A N -0.634 122.030 122.820 -0.261 0.000 2.320 502 A HA 0.881 5.198 4.320 -0.005 0.000 0.287 502 A C 0.619 178.164 177.584 -0.065 0.000 1.181 502 A CA 0.388 52.369 52.037 -0.094 0.000 0.831 502 A CB 0.620 19.593 19.000 -0.046 0.000 1.102 502 A HN 2.385 nan 8.150 nan 0.000 0.513 503 V N 0.114 120.013 119.914 -0.024 0.000 2.925 503 V HA 0.538 4.655 4.120 -0.005 0.000 0.311 503 V C -0.803 175.294 176.094 0.003 0.000 1.104 503 V CA -1.184 61.105 62.300 -0.017 0.000 0.954 503 V CB 1.951 33.760 31.823 -0.023 0.000 1.022 503 V HN 0.732 nan 8.190 nan 0.000 0.427 504 D N 2.153 122.555 120.400 0.002 0.000 2.389 504 D HA 0.338 4.975 4.640 -0.005 0.000 0.247 504 D C -0.047 176.254 176.300 0.001 0.000 1.128 504 D CA 0.187 54.190 54.000 0.005 0.000 0.884 504 D CB 2.100 42.901 40.800 0.002 0.000 1.194 504 D HN 0.523 nan 8.370 nan 0.000 0.441 505 V N 5.158 125.074 119.914 0.004 0.000 2.530 505 V HA 0.137 4.254 4.120 -0.005 0.000 0.282 505 V C -1.653 174.434 176.094 -0.012 0.000 1.048 505 V CA -1.228 61.068 62.300 -0.006 0.000 0.997 505 V CB 0.928 32.748 31.823 -0.005 0.000 0.987 505 V HN 0.453 nan 8.190 nan 0.000 0.477 506 P HA 0.045 nan 4.420 nan 0.000 0.268 506 P C 0.728 178.008 177.300 -0.033 0.000 1.204 506 P CA 0.021 63.108 63.100 -0.022 0.000 0.768 506 P CB 0.934 32.618 31.700 -0.028 0.000 0.842 507 E N 2.492 122.681 120.200 -0.018 0.000 2.114 507 E HA -0.244 4.103 4.350 -0.005 0.000 0.199 507 E C 1.682 178.215 176.600 -0.112 0.000 1.008 507 E CA 2.110 58.498 56.400 -0.020 0.000 0.810 507 E CB -0.096 29.630 29.700 0.044 0.000 0.739 507 E HN 0.565 nan 8.360 nan 0.000 0.456 508 S N 0.358 116.002 115.700 -0.094 0.000 2.383 508 S HA -0.230 4.237 4.470 -0.005 0.000 0.229 508 S C 2.001 176.500 174.600 -0.167 0.000 1.030 508 S CA 1.292 59.412 58.200 -0.133 0.000 1.002 508 S CB -0.352 62.802 63.200 -0.077 0.000 0.829 508 S HN 0.199 nan 8.310 nan 0.000 0.467 509 R N 1.426 121.850 120.500 -0.127 0.000 2.075 509 R HA 0.214 4.551 4.340 -0.005 0.000 0.232 509 R C 2.042 178.246 176.300 -0.160 0.000 1.126 509 R CA 1.557 57.584 56.100 -0.121 0.000 0.963 509 R CB -0.846 29.404 30.300 -0.083 0.000 0.858 509 R HN 0.565 nan 8.270 nan 0.000 0.435 510 I N 0.496 120.960 120.570 -0.176 0.000 2.353 510 I HA -0.125 4.042 4.170 -0.005 0.000 0.248 510 I C 2.328 178.202 176.117 -0.405 0.000 1.119 510 I CA 1.107 62.294 61.300 -0.188 0.000 1.417 510 I CB -0.365 37.584 38.000 -0.086 0.000 1.078 510 I HN 0.305 nan 8.210 nan 0.000 0.421 511 A N 0.284 122.671 122.820 -0.723 0.000 1.883 511 A HA -0.283 4.034 4.320 -0.005 0.000 0.217 511 A C 2.322 179.579 177.584 -0.545 0.000 1.186 511 A CA 2.002 53.282 52.037 -1.262 0.000 0.624 511 A CB -0.678 17.636 19.000 -1.143 0.000 0.822 511 A HN 0.455 nan 8.150 nan 0.000 0.444 512 E N -0.418 119.587 120.200 -0.325 0.000 2.110 512 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 512 E C 1.968 178.481 176.600 -0.145 0.000 0.988 512 E CA 1.115 57.404 56.400 -0.184 0.000 0.804 512 E CB -0.186 29.433 29.700 -0.137 0.000 0.745 512 E HN 0.660 nan 8.360 nan 0.000 0.458 513 L N 0.087 121.221 121.223 -0.147 0.000 2.056 513 L HA -0.147 4.190 4.340 -0.005 0.000 0.207 513 L C 2.636 179.449 176.870 -0.095 0.000 1.078 513 L CA 0.987 55.764 54.840 -0.104 0.000 0.749 513 L CB -0.470 41.539 42.059 -0.085 0.000 0.901 513 L HN 0.165 nan 8.230 nan 0.000 0.433 514 A N 0.329 123.094 122.820 -0.092 0.000 1.883 514 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 514 A C 2.392 179.962 177.584 -0.023 0.000 1.186 514 A CA 1.668 53.703 52.037 -0.004 0.000 0.624 514 A CB -0.546 18.559 19.000 0.175 0.000 0.822 514 A HN 0.324 nan 8.150 nan 0.000 0.444 515 R N -0.623 119.861 120.500 -0.027 0.000 2.105 515 R HA -0.104 4.233 4.340 -0.005 0.000 0.239 515 R C 2.424 178.691 176.300 -0.055 0.000 1.135 515 R CA 1.202 57.294 56.100 -0.013 0.000 0.967 515 R CB -0.474 29.818 30.300 -0.013 0.000 0.861 515 R HN 0.536 nan 8.270 nan 0.000 0.442 516 A N 1.147 123.922 122.820 -0.076 0.000 1.930 516 A HA -0.103 4.215 4.320 -0.005 0.000 0.217 516 A C 2.134 179.652 177.584 -0.111 0.000 1.175 516 A CA 1.020 53.009 52.037 -0.080 0.000 0.627 516 A CB -0.338 18.617 19.000 -0.075 0.000 0.815 516 A HN 0.147 nan 8.150 nan 0.000 0.443 517 I N -0.247 120.229 120.570 -0.156 0.000 2.179 517 I HA -0.262 3.906 4.170 -0.005 0.000 0.242 517 I C 2.295 178.233 176.117 -0.298 0.000 1.088 517 I CA 1.325 62.476 61.300 -0.247 0.000 1.357 517 I CB -0.291 37.489 38.000 -0.365 0.000 1.051 517 I HN 0.297 nan 8.210 nan 0.000 0.409 518 I N 0.474 120.875 120.570 -0.282 0.000 2.163 518 I HA -0.306 3.861 4.170 -0.005 0.000 0.243 518 I C 2.476 178.542 176.117 -0.085 0.000 1.085 518 I CA 1.607 62.798 61.300 -0.181 0.000 1.347 518 I CB -0.438 37.536 38.000 -0.044 0.000 1.044 518 I HN 0.255 nan 8.210 nan 0.000 0.408 519 E N 0.174 120.335 120.200 -0.065 0.000 2.058 519 E HA -0.256 4.091 4.350 -0.005 0.000 0.194 519 E C 2.266 178.840 176.600 -0.045 0.000 0.997 519 E CA 1.725 58.101 56.400 -0.040 0.000 0.801 519 E CB -0.204 29.475 29.700 -0.036 0.000 0.746 519 E HN 0.372 nan 8.360 nan 0.000 0.450 520 S N 0.506 116.168 115.700 -0.064 0.000 2.383 520 S HA -0.153 4.314 4.470 -0.005 0.000 0.229 520 S C 1.813 176.384 174.600 -0.048 0.000 1.030 520 S CA 1.014 59.179 58.200 -0.057 0.000 1.002 520 S CB -0.062 63.095 63.200 -0.072 0.000 0.829 520 S HN 0.155 nan 8.310 nan 0.000 0.467 521 R N 0.814 121.277 120.500 -0.062 0.000 2.275 521 R HA 0.252 4.589 4.340 -0.005 0.000 0.199 521 R C 0.818 177.117 176.300 -0.002 0.000 0.989 521 R CA 0.114 56.198 56.100 -0.026 0.000 1.016 521 R CB -0.108 30.181 30.300 -0.018 0.000 0.918 521 R HN 0.309 nan 8.270 nan 0.000 0.473 522 S N 0.000 115.695 115.700 -0.008 0.000 2.498 522 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 522 S CA 0.000 58.202 58.200 0.004 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517