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 3hfa_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 RSG 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 0.000 174.729 174.700 0.049 0.000 1.109 301 T CA 0.000 62.121 62.100 0.035 0.000 1.349 301 T CB 0.000 68.888 68.868 0.034 0.000 0.612 302 T N 2.960 117.543 114.554 0.048 0.000 2.916 302 T HA 0.732 5.082 4.350 0.000 0.000 0.298 302 T C -0.745 173.989 174.700 0.056 0.000 1.031 302 T CA -0.578 61.558 62.100 0.061 0.000 0.993 302 T CB 1.008 69.921 68.868 0.075 0.000 1.045 302 T HN 0.488 nan 8.240 nan 0.000 0.454 303 I N 3.037 123.645 120.570 0.063 0.000 2.466 303 I HA 0.597 4.767 4.170 0.000 0.000 0.289 303 I C -0.271 175.893 176.117 0.078 0.000 1.026 303 I CA -1.240 60.099 61.300 0.065 0.000 1.078 303 I CB 1.964 40.002 38.000 0.062 0.000 1.249 303 I HN 0.441 nan 8.210 nan 0.000 0.429 304 V N 2.867 122.830 119.914 0.082 0.000 2.815 304 V HA 1.031 5.152 4.120 0.000 0.000 0.314 304 V C -0.443 175.716 176.094 0.107 0.000 1.064 304 V CA -0.461 61.896 62.300 0.095 0.000 0.952 304 V CB 1.744 33.619 31.823 0.086 0.000 1.020 304 V HN 0.835 nan 8.190 nan 0.000 0.439 305 A N 4.235 127.131 122.820 0.126 0.000 2.520 305 A HA 0.966 5.286 4.320 0.000 0.000 0.298 305 A C -1.161 176.521 177.584 0.163 0.000 1.051 305 A CA -0.556 51.564 52.037 0.140 0.000 0.690 305 A CB 1.696 20.775 19.000 0.132 0.000 1.281 305 A HN 2.236 nan 8.150 nan 0.000 0.402 306 L N -1.281 120.057 121.223 0.192 0.000 2.506 306 L HA 0.725 5.065 4.340 0.000 0.000 0.257 306 L C -0.787 176.250 176.870 0.278 0.000 0.964 306 L CA -0.859 54.122 54.840 0.235 0.000 0.836 306 L CB 1.453 43.689 42.059 0.294 0.000 1.384 306 L HN 0.511 nan 8.230 nan 0.000 0.410 307 K N 1.723 122.287 120.400 0.273 0.000 2.205 307 K HA 0.570 4.890 4.320 0.000 0.000 0.279 307 K C -1.301 175.501 176.600 0.336 0.000 1.027 307 K CA -0.408 56.007 56.287 0.212 0.000 0.932 307 K CB 1.012 33.591 32.500 0.130 0.000 1.032 307 K HN 0.735 nan 8.250 nan 0.000 0.466 308 Y N -0.105 120.296 120.300 0.168 0.000 2.633 308 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 308 Y C -2.848 173.102 175.900 0.084 0.000 1.045 308 Y CA -3.763 54.401 58.100 0.106 0.000 1.098 308 Y CB 0.256 38.762 38.460 0.077 0.000 1.296 308 Y HN 0.383 nan 8.280 nan 0.000 0.494 309 P HA 0.198 nan 4.420 nan 0.000 0.260 309 P C 0.620 177.935 177.300 0.024 0.000 1.207 309 P CA 1.976 65.120 63.100 0.072 0.000 0.780 309 P CB 0.467 32.236 31.700 0.116 0.000 0.789 310 G N 2.143 110.893 108.800 -0.083 0.000 2.195 310 G HA2 0.016 3.976 3.960 0.000 0.000 0.224 310 G HA3 0.016 3.976 3.960 0.000 0.000 0.224 310 G C 0.327 175.161 174.900 -0.110 0.000 0.990 310 G CA -0.260 44.836 45.100 -0.007 0.000 0.639 310 G HN 0.933 nan 8.290 nan 0.000 0.514 311 G N -2.139 106.284 108.800 -0.628 0.000 2.494 311 G HA2 0.683 4.643 3.960 0.000 0.000 0.308 311 G HA3 0.683 4.643 3.960 0.000 0.000 0.308 311 G C -1.527 172.982 174.900 -0.652 0.000 1.263 311 G CA 0.425 45.192 45.100 -0.554 0.000 0.840 311 G HN 1.566 nan 8.290 nan 0.000 0.479 312 V N -1.045 118.767 119.914 -0.169 0.000 3.012 312 V HA 0.813 4.933 4.120 0.000 0.000 0.307 312 V C -1.270 175.012 176.094 0.313 0.000 1.166 312 V CA -0.609 61.750 62.300 0.098 0.000 0.974 312 V CB 1.864 33.742 31.823 0.092 0.000 1.040 312 V HN 1.455 nan 8.190 nan 0.000 0.428 313 V N 7.259 127.365 119.914 0.320 0.000 2.735 313 V HA 0.782 4.902 4.120 0.000 0.000 0.310 313 V C -0.699 175.499 176.094 0.174 0.000 1.061 313 V CA -0.524 61.922 62.300 0.243 0.000 0.913 313 V CB 1.862 33.813 31.823 0.214 0.000 1.005 313 V HN 1.051 nan 8.190 nan 0.000 0.428 314 M N 6.218 125.899 119.600 0.135 0.000 2.393 314 M HA 0.885 5.365 4.480 0.000 0.000 0.299 314 M C -1.130 175.219 176.300 0.082 0.000 1.103 314 M CA -0.360 55.007 55.300 0.111 0.000 0.910 314 M CB 1.889 34.556 32.600 0.112 0.000 1.659 314 M HN 0.933 nan 8.290 nan 0.000 0.445 315 A N 2.864 125.728 122.820 0.074 0.000 2.515 315 A HA 0.967 5.287 4.320 0.000 0.000 0.298 315 A C -0.887 176.727 177.584 0.049 0.000 1.059 315 A CA -0.450 51.621 52.037 0.057 0.000 0.698 315 A CB 1.904 20.943 19.000 0.064 0.000 1.289 315 A HN 0.982 nan 8.150 nan 0.000 0.404 316 G N 0.734 109.553 108.800 0.032 0.000 2.612 316 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 316 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 316 G C -0.954 173.961 174.900 0.024 0.000 1.336 316 G CA -0.261 44.853 45.100 0.023 0.000 0.953 316 G HN 0.884 nan 8.290 nan 0.000 0.482 317 D N -0.455 119.960 120.400 0.024 0.000 2.440 317 D HA 0.257 4.897 4.640 0.000 0.000 0.269 317 D C 0.157 176.459 176.300 0.004 0.000 1.249 317 D CA -0.537 53.474 54.000 0.019 0.000 1.055 317 D CB 1.271 42.080 40.800 0.014 0.000 1.104 317 D HN 0.244 nan 8.370 nan 0.000 0.561 318 R N -0.992 119.506 120.500 -0.004 0.000 2.509 318 R HA 0.159 4.499 4.340 0.000 0.000 0.297 318 R C 0.509 176.801 176.300 -0.013 0.000 0.951 318 R CA -0.421 55.673 56.100 -0.010 0.000 1.103 318 R CB 0.103 30.395 30.300 -0.014 0.000 1.283 318 R HN 0.478 nan 8.270 nan 0.000 0.534 319 R N 1.770 122.263 120.500 -0.012 0.000 2.404 319 R HA 0.302 4.642 4.340 0.000 0.000 0.291 319 R C -0.540 175.757 176.300 -0.005 0.000 1.025 319 R CA 0.013 56.105 56.100 -0.014 0.000 0.991 319 R CB 0.930 31.218 30.300 -0.020 0.000 1.053 319 R HN 0.051 nan 8.270 nan 0.000 0.479 320 S N 1.390 117.087 115.700 -0.005 0.000 2.542 320 S HA 0.562 5.032 4.470 0.000 0.000 0.293 320 S C -0.773 173.825 174.600 -0.004 0.000 1.089 320 S CA -0.749 57.450 58.200 -0.000 0.000 0.961 320 S CB 1.994 65.195 63.200 0.003 0.000 1.062 320 S HN 0.708 nan 8.310 nan 0.000 0.483 321 T N -0.795 113.758 114.554 -0.001 0.000 2.893 321 T HA 0.587 4.937 4.350 0.000 0.000 0.291 321 T C -0.960 173.739 174.700 -0.001 0.000 1.028 321 T CA -0.710 61.388 62.100 -0.003 0.000 0.995 321 T CB 1.727 70.594 68.868 -0.002 0.000 1.051 321 T HN 0.745 nan 8.240 nan 0.000 0.470 322 Q N 1.359 121.158 119.800 -0.003 0.000 2.456 322 Q HA 0.489 4.829 4.340 0.000 0.000 0.252 322 Q C 0.919 176.918 176.000 -0.002 0.000 1.042 322 Q CA 0.259 56.061 55.803 -0.002 0.000 0.766 322 Q CB 0.035 28.771 28.738 -0.003 0.000 1.196 322 Q HN 1.294 nan 8.270 nan 0.000 0.504 323 G N 3.816 112.616 108.800 -0.000 0.000 2.565 323 G HA2 -0.398 3.562 3.960 0.000 0.000 0.295 323 G HA3 -0.398 3.562 3.960 0.000 0.000 0.295 323 G C 0.585 175.484 174.900 -0.001 0.000 1.165 323 G CA 0.404 45.504 45.100 0.000 0.000 0.977 323 G HN 0.635 nan 8.290 nan 0.000 0.546 324 N N 0.765 119.463 118.700 -0.003 0.000 2.415 324 N HA 0.147 4.887 4.740 0.000 0.000 0.176 324 N C 1.282 176.787 175.510 -0.008 0.000 1.042 324 N CA 0.528 53.575 53.050 -0.005 0.000 0.902 324 N CB -0.097 38.387 38.487 -0.006 0.000 0.986 324 N HN 0.568 nan 8.380 nan 0.000 0.447 325 M N 1.077 120.672 119.600 -0.007 0.000 2.219 325 M HA 0.161 4.641 4.480 0.000 0.000 0.353 325 M C 0.092 176.386 176.300 -0.010 0.000 1.304 325 M CA 0.082 55.376 55.300 -0.009 0.000 1.115 325 M CB 1.065 33.660 32.600 -0.008 0.000 1.664 325 M HN -0.150 nan 8.290 nan 0.000 0.459 326 I N 2.674 123.236 120.570 -0.013 0.000 2.505 326 I HA -0.036 4.134 4.170 0.000 0.000 0.287 326 I C 1.103 177.213 176.117 -0.012 0.000 1.104 326 I CA 0.182 61.473 61.300 -0.015 0.000 1.387 326 I CB 0.739 38.726 38.000 -0.021 0.000 1.404 326 I HN 0.839 nan 8.210 nan 0.000 0.528 327 S N 3.542 119.236 115.700 -0.009 0.000 2.523 327 S HA 0.379 4.849 4.470 0.000 0.000 0.217 327 S C 0.535 175.131 174.600 -0.006 0.000 0.996 327 S CA -0.051 58.145 58.200 -0.007 0.000 0.921 327 S CB 0.649 63.847 63.200 -0.004 0.000 0.829 327 S HN 0.742 nan 8.310 nan 0.000 0.495 328 G N 0.334 109.129 108.800 -0.008 0.000 2.732 328 G HA2 0.559 4.519 3.960 0.000 0.000 0.296 328 G HA3 0.559 4.519 3.960 0.000 0.000 0.296 328 G C -0.447 174.445 174.900 -0.014 0.000 1.448 328 G CA -0.968 44.127 45.100 -0.007 0.000 0.911 328 G HN 0.104 nan 8.290 nan 0.000 0.528 329 R N -0.218 120.273 120.500 -0.016 0.000 2.531 329 R HA 0.196 4.536 4.340 0.000 0.000 0.316 329 R C -0.047 176.238 176.300 -0.024 0.000 0.955 329 R CA 0.483 56.567 56.100 -0.027 0.000 1.120 329 R CB 1.026 31.305 30.300 -0.036 0.000 1.361 329 R HN 0.563 nan 8.270 nan 0.000 0.534 330 D N -0.701 119.692 120.400 -0.010 0.000 2.636 330 D HA 0.063 4.703 4.640 0.000 0.000 0.270 330 D C -0.081 176.223 176.300 0.007 0.000 1.430 330 D CA -0.340 53.659 54.000 -0.002 0.000 0.796 330 D CB 0.281 41.084 40.800 0.004 0.000 1.117 330 D HN -0.248 nan 8.370 nan 0.000 0.480 331 V N 1.142 121.059 119.914 0.005 0.000 2.617 331 V HA 0.070 4.190 4.120 0.000 0.000 0.304 331 V C 0.807 176.896 176.094 -0.008 0.000 1.040 331 V CA 0.096 62.403 62.300 0.010 0.000 1.149 331 V CB 0.304 32.133 31.823 0.010 0.000 0.914 331 V HN 0.175 nan 8.190 nan 0.000 0.487 332 R N 4.130 124.621 120.500 -0.015 0.000 2.255 332 R HA 0.418 4.758 4.340 0.000 0.000 0.326 332 R C 0.250 176.405 176.300 -0.241 0.000 0.986 332 R CA -0.509 55.527 56.100 -0.107 0.000 0.847 332 R CB 1.369 31.616 30.300 -0.090 0.000 1.111 332 R HN 0.650 nan 8.270 nan 0.000 0.452 333 K N 1.016 121.257 120.400 -0.265 0.000 2.402 333 K HA 0.176 4.496 4.320 0.000 0.000 0.204 333 K C -0.238 176.160 176.600 -0.335 0.000 1.056 333 K CA 0.102 56.246 56.287 -0.238 0.000 1.069 333 K CB 1.334 33.791 32.500 -0.071 0.000 0.888 333 K HN 0.190 nan 8.250 nan 0.000 0.546 334 V N 2.284 121.936 119.914 -0.437 0.000 2.378 334 V HA 0.317 4.437 4.120 0.000 0.000 0.288 334 V C -1.196 174.665 176.094 -0.390 0.000 1.016 334 V CA -0.823 61.310 62.300 -0.278 0.000 0.840 334 V CB 0.448 32.209 31.823 -0.102 0.000 0.994 334 V HN 0.051 nan 8.190 nan 0.000 0.431 335 Y N 3.852 124.196 120.300 0.074 0.000 2.393 335 Y HA 0.578 5.128 4.550 -0.000 0.000 0.341 335 Y C 0.366 176.316 175.900 0.083 0.000 0.988 335 Y CA -1.190 56.954 58.100 0.073 0.000 1.078 335 Y CB 1.651 40.157 38.460 0.077 0.000 1.203 335 Y HN 0.460 nan 8.280 nan 0.000 0.453 336 I N 3.129 123.840 120.570 0.235 0.000 2.452 336 I HA 0.037 4.207 4.170 0.000 0.000 0.287 336 I C 0.839 177.053 176.117 0.161 0.000 1.079 336 I CA 0.326 61.722 61.300 0.160 0.000 1.387 336 I CB 0.897 38.957 38.000 0.101 0.000 1.404 336 I HN 0.842 nan 8.210 nan 0.000 0.522 337 T N 0.251 114.902 114.554 0.161 0.000 3.015 337 T HA 0.137 4.487 4.350 0.000 0.000 0.250 337 T C 0.145 174.875 174.700 0.049 0.000 1.057 337 T CA -0.051 62.130 62.100 0.135 0.000 1.066 337 T CB 0.064 69.087 68.868 0.259 0.000 0.959 337 T HN 0.720 nan 8.240 nan 0.000 0.488 338 D N -0.352 120.087 120.400 0.066 0.000 2.838 338 D HA 0.195 4.835 4.640 0.000 0.000 0.334 338 D C -0.349 175.970 176.300 0.031 0.000 1.315 338 D CA -0.591 53.432 54.000 0.040 0.000 0.917 338 D CB 0.148 40.967 40.800 0.032 0.000 1.435 338 D HN -0.247 nan 8.370 nan 0.000 0.517 339 D N -1.302 119.100 120.400 0.002 0.000 2.221 339 D HA -0.111 4.529 4.640 0.000 0.000 0.204 339 D C 0.247 176.312 176.300 -0.392 0.000 0.982 339 D CA 1.454 55.345 54.000 -0.181 0.000 0.857 339 D CB -0.026 40.665 40.800 -0.182 0.000 0.934 339 D HN 0.364 nan 8.370 nan 0.000 0.475 340 Y N -1.036 119.318 120.300 0.089 0.000 2.738 340 Y HA 0.180 4.730 4.550 0.000 0.000 0.249 340 Y C 0.279 176.282 175.900 0.171 0.000 1.157 340 Y CA -0.412 57.762 58.100 0.125 0.000 1.189 340 Y CB 0.737 39.283 38.460 0.144 0.000 1.262 340 Y HN -0.204 nan 8.280 nan 0.000 0.554 341 T N -1.685 113.022 114.554 0.255 0.000 2.900 341 T HA 0.920 5.271 4.350 0.000 0.000 0.303 341 T C -0.788 174.041 174.700 0.215 0.000 1.142 341 T CA -0.805 61.461 62.100 0.276 0.000 1.007 341 T CB 2.238 71.294 68.868 0.314 0.000 1.156 341 T HN 0.086 nan 8.240 nan 0.000 0.490 342 A N 1.334 124.286 122.820 0.221 0.000 2.475 342 A HA 0.835 5.155 4.320 0.000 0.000 0.301 342 A C -0.387 177.311 177.584 0.190 0.000 1.059 342 A CA -0.902 51.250 52.037 0.192 0.000 0.710 342 A CB 1.834 20.924 19.000 0.151 0.000 1.288 342 A HN 0.918 nan 8.150 nan 0.000 0.408 343 T N 0.972 115.637 114.554 0.185 0.000 2.812 343 T HA 0.663 5.013 4.350 0.000 0.000 0.282 343 T C 0.077 174.855 174.700 0.130 0.000 0.990 343 T CA -0.097 62.085 62.100 0.137 0.000 0.960 343 T CB 1.683 70.611 68.868 0.099 0.000 0.948 343 T HN 1.167 nan 8.240 nan 0.000 0.438 344 G N 2.325 111.182 108.800 0.095 0.000 2.470 344 G HA2 0.734 4.694 3.960 0.000 0.000 0.320 344 G HA3 0.734 4.694 3.960 0.000 0.000 0.320 344 G C -0.948 174.004 174.900 0.086 0.000 1.245 344 G CA -0.624 44.518 45.100 0.070 0.000 0.935 344 G HN 0.734 nan 8.290 nan 0.000 0.476 345 I N 1.401 122.028 120.570 0.094 0.000 2.499 345 I HA 0.572 4.742 4.170 0.000 0.000 0.288 345 I C 0.204 176.377 176.117 0.093 0.000 1.048 345 I CA -0.929 60.441 61.300 0.117 0.000 1.062 345 I CB 2.323 40.431 38.000 0.179 0.000 1.238 345 I HN 0.568 nan 8.210 nan 0.000 0.426 346 A N 4.336 127.210 122.820 0.090 0.000 2.324 346 A HA 0.995 5.315 4.320 0.000 0.000 0.330 346 A C 0.238 177.861 177.584 0.065 0.000 1.165 346 A CA 0.162 52.241 52.037 0.069 0.000 0.813 346 A CB 1.252 20.291 19.000 0.065 0.000 1.197 346 A HN 1.152 nan 8.150 nan 0.000 0.484 347 G N -0.162 108.665 108.800 0.044 0.000 2.306 347 G HA2 0.190 4.150 3.960 0.000 0.000 0.262 347 G HA3 0.190 4.150 3.960 0.000 0.000 0.262 347 G C -0.152 174.753 174.900 0.008 0.000 1.263 347 G CA -0.300 44.817 45.100 0.029 0.000 1.088 347 G HN 1.282 nan 8.290 nan 0.000 0.489 348 T N 1.863 116.409 114.554 -0.013 0.000 2.750 348 T HA 0.381 4.731 4.350 0.000 0.000 0.277 348 T C 1.880 176.554 174.700 -0.043 0.000 0.996 348 T CA 1.272 63.352 62.100 -0.033 0.000 1.195 348 T CB 0.926 69.761 68.868 -0.056 0.000 0.963 348 T HN 1.739 nan 8.240 nan 0.000 0.516 349 A N 4.504 127.310 122.820 -0.023 0.000 1.873 349 A HA -0.074 4.246 4.320 0.000 0.000 0.218 349 A C 2.610 180.172 177.584 -0.036 0.000 1.193 349 A CA 1.948 53.978 52.037 -0.011 0.000 0.629 349 A CB -1.197 17.803 19.000 0.000 0.000 0.826 349 A HN 0.970 nan 8.150 nan 0.000 0.447 350 A N -0.842 121.945 122.820 -0.054 0.000 1.908 350 A HA -0.049 4.271 4.320 0.000 0.000 0.218 350 A C 2.249 179.752 177.584 -0.136 0.000 1.181 350 A CA 2.051 54.043 52.037 -0.074 0.000 0.627 350 A CB -0.973 17.986 19.000 -0.068 0.000 0.818 350 A HN 0.486 nan 8.150 nan 0.000 0.445 351 V N -0.379 119.417 119.914 -0.197 0.000 2.453 351 V HA -0.174 3.946 4.120 0.000 0.000 0.247 351 V C 3.020 178.821 176.094 -0.488 0.000 1.048 351 V CA 1.695 63.754 62.300 -0.403 0.000 1.049 351 V CB -1.227 30.329 31.823 -0.445 0.000 0.672 351 V HN 0.623 nan 8.190 nan 0.000 0.457 352 A N 0.090 122.778 122.820 -0.220 0.000 1.883 352 A HA -0.174 4.146 4.320 0.000 0.000 0.217 352 A C 2.377 179.985 177.584 0.040 0.000 1.186 352 A CA 2.196 54.213 52.037 -0.034 0.000 0.624 352 A CB -0.765 18.269 19.000 0.057 0.000 0.822 352 A HN 0.333 nan 8.150 nan 0.000 0.444 353 V N 0.038 119.957 119.914 0.008 0.000 2.490 353 V HA -0.248 3.872 4.120 0.000 0.000 0.250 353 V C 2.372 178.436 176.094 -0.049 0.000 1.061 353 V CA 2.212 64.508 62.300 -0.006 0.000 1.064 353 V CB -0.815 31.000 31.823 -0.013 0.000 0.670 353 V HN 0.627 nan 8.190 nan 0.000 0.461 354 E N -0.554 119.602 120.200 -0.073 0.000 2.072 354 E HA -0.156 4.194 4.350 0.000 0.000 0.191 354 E C 2.194 178.844 176.600 0.084 0.000 0.985 354 E CA 1.151 57.523 56.400 -0.047 0.000 0.801 354 E CB -0.159 29.472 29.700 -0.115 0.000 0.750 354 E HN 0.488 nan 8.360 nan 0.000 0.452 355 F N 1.034 120.965 119.950 -0.032 0.000 2.095 355 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 355 F C 2.425 178.218 175.800 -0.012 0.000 1.104 355 F CA 1.152 59.125 58.000 -0.044 0.000 1.232 355 F CB -1.182 37.770 39.000 -0.080 0.000 0.987 355 F HN 0.009 nan 8.300 nan 0.000 0.475 356 A N -0.546 122.387 122.820 0.188 0.000 1.898 356 A HA -0.174 4.146 4.320 0.000 0.000 0.216 356 A C 2.405 179.992 177.584 0.004 0.000 1.181 356 A CA 1.623 53.717 52.037 0.095 0.000 0.620 356 A CB -0.678 18.325 19.000 0.005 0.000 0.819 356 A HN 0.309 nan 8.150 nan 0.000 0.442 357 R N -1.083 119.379 120.500 -0.064 0.000 2.073 357 R HA -0.015 4.325 4.340 0.000 0.000 0.229 357 R C 2.003 178.302 176.300 -0.001 0.000 1.120 357 R CA 1.324 57.380 56.100 -0.074 0.000 0.967 357 R CB -0.292 29.949 30.300 -0.099 0.000 0.862 357 R HN 0.434 nan 8.270 nan 0.000 0.436 358 L N -0.062 121.189 121.223 0.047 0.000 2.156 358 L HA -0.099 4.241 4.340 0.000 0.000 0.208 358 L C 1.815 178.736 176.870 0.084 0.000 1.095 358 L CA 1.556 56.430 54.840 0.055 0.000 0.770 358 L CB -0.577 41.530 42.059 0.080 0.000 0.914 358 L HN 0.186 nan 8.230 nan 0.000 0.439 359 Y N 0.187 120.476 120.300 -0.019 0.000 2.220 359 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 359 Y C 2.396 178.280 175.900 -0.026 0.000 1.129 359 Y CA 1.345 59.419 58.100 -0.044 0.000 1.161 359 Y CB -0.543 37.875 38.460 -0.071 0.000 0.997 359 Y HN 0.216 nan 8.280 nan 0.000 0.522 360 A N -0.953 121.854 122.820 -0.022 0.000 2.019 360 A HA -0.098 4.222 4.320 0.000 0.000 0.219 360 A C 2.294 179.828 177.584 -0.084 0.000 1.164 360 A CA 1.795 53.781 52.037 -0.086 0.000 0.644 360 A CB -1.135 17.860 19.000 -0.008 0.000 0.805 360 A HN 0.326 nan 8.150 nan 0.000 0.449 361 V N -0.289 119.595 119.914 -0.050 0.000 2.407 361 V HA -0.204 3.916 4.120 0.000 0.000 0.245 361 V C 2.473 178.557 176.094 -0.017 0.000 1.041 361 V CA 2.064 64.349 62.300 -0.026 0.000 1.040 361 V CB -0.544 31.263 31.823 -0.027 0.000 0.671 361 V HN 0.788 nan 8.190 nan 0.000 0.455 362 E N -0.084 120.082 120.200 -0.057 0.000 2.077 362 E HA -0.246 4.104 4.350 0.000 0.000 0.193 362 E C 2.179 178.770 176.600 -0.015 0.000 0.989 362 E CA 1.244 57.626 56.400 -0.031 0.000 0.800 362 E CB -0.051 29.619 29.700 -0.049 0.000 0.746 362 E HN 0.341 nan 8.360 nan 0.000 0.452 363 L N 1.447 122.564 121.223 -0.176 0.000 2.017 363 L HA -0.168 4.172 4.340 0.000 0.000 0.208 363 L C 2.367 179.237 176.870 -0.000 0.000 1.073 363 L CA 2.013 56.752 54.840 -0.167 0.000 0.745 363 L CB -0.855 41.014 42.059 -0.318 0.000 0.894 363 L HN 0.254 nan 8.230 nan 0.000 0.432 364 E N -1.901 118.304 120.200 0.008 0.000 2.152 364 E HA -0.254 4.096 4.350 0.000 0.000 0.192 364 E C 2.178 178.828 176.600 0.084 0.000 0.983 364 E CA 0.696 57.123 56.400 0.044 0.000 0.818 364 E CB 0.021 29.736 29.700 0.026 0.000 0.758 364 E HN 0.568 nan 8.360 nan 0.000 0.467 365 H N -0.675 118.401 119.070 0.010 0.000 2.319 365 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 365 H C 1.801 177.149 175.328 0.034 0.000 1.092 365 H CA 2.349 58.406 56.048 0.015 0.000 1.302 365 H CB -0.393 29.378 29.762 0.015 0.000 1.373 365 H HN 0.292 nan 8.280 nan 0.000 0.497 366 Y N 1.017 121.315 120.300 -0.004 0.000 2.145 366 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 366 Y C 2.722 178.576 175.900 -0.077 0.000 1.145 366 Y CA 2.071 60.136 58.100 -0.058 0.000 1.148 366 Y CB -0.238 38.210 38.460 -0.021 0.000 0.981 366 Y HN 0.433 nan 8.280 nan 0.000 0.507 367 E N 0.221 120.503 120.200 0.138 0.000 2.085 367 E HA -0.259 4.091 4.350 0.000 0.000 0.194 367 E C 2.031 178.597 176.600 -0.057 0.000 0.994 367 E CA 1.705 58.145 56.400 0.068 0.000 0.801 367 E CB -0.087 29.663 29.700 0.083 0.000 0.743 367 E HN 0.487 nan 8.360 nan 0.000 0.453 368 K N 0.043 120.392 120.400 -0.085 0.000 2.097 368 K HA -0.076 4.244 4.320 0.000 0.000 0.205 368 K C 2.300 178.792 176.600 -0.179 0.000 1.050 368 K CA 0.924 57.145 56.287 -0.110 0.000 0.938 368 K CB -0.030 32.414 32.500 -0.092 0.000 0.718 368 K HN 0.218 nan 8.250 nan 0.000 0.442 369 L N 0.823 121.872 121.223 -0.289 0.000 2.056 369 L HA -0.141 4.199 4.340 0.000 0.000 0.207 369 L C 1.845 178.538 176.870 -0.296 0.000 1.078 369 L CA 1.069 55.717 54.840 -0.320 0.000 0.749 369 L CB -0.047 41.756 42.059 -0.426 0.000 0.901 369 L HN 0.131 nan 8.230 nan 0.000 0.433 370 E N -0.807 119.162 120.200 -0.386 0.000 2.489 370 E HA 0.123 4.473 4.350 0.000 0.000 0.204 370 E C 1.502 177.998 176.600 -0.173 0.000 1.006 370 E CA 0.741 56.930 56.400 -0.352 0.000 0.936 370 E CB 0.862 30.161 29.700 -0.669 0.000 1.002 370 E HN 0.416 nan 8.360 nan 0.000 0.488 371 G N 1.079 109.804 108.800 -0.125 0.000 2.205 371 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 371 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 371 G C 0.237 175.138 174.900 0.001 0.000 0.980 371 G CA 0.590 45.660 45.100 -0.050 0.000 0.632 371 G HN 0.293 nan 8.290 nan 0.000 0.533 372 V N 0.752 120.683 119.914 0.029 0.000 2.971 372 V HA 0.791 4.911 4.120 0.000 0.000 0.309 372 V C -2.432 173.775 176.094 0.189 0.000 1.130 372 V CA -1.862 60.500 62.300 0.104 0.000 0.964 372 V CB 2.485 34.377 31.823 0.115 0.000 1.029 372 V HN 0.035 nan 8.190 nan 0.000 0.427 373 P HA 0.275 nan 4.420 nan 0.000 0.274 373 P C -0.714 176.649 177.300 0.106 0.000 1.231 373 P CA -0.409 62.781 63.100 0.151 0.000 0.790 373 P CB 0.357 32.109 31.700 0.086 0.000 0.951 374 L N 1.973 123.160 121.223 -0.060 0.000 2.529 374 L HA 0.030 4.370 4.340 0.000 0.000 0.287 374 L C 1.320 178.103 176.870 -0.144 0.000 1.241 374 L CA 0.808 55.481 54.840 -0.277 0.000 0.857 374 L CB -0.930 40.871 42.059 -0.430 0.000 1.113 374 L HN 0.552 nan 8.230 nan 0.000 0.504 375 T N -0.068 114.412 114.554 -0.124 0.000 2.795 375 T HA -0.003 4.347 4.350 0.000 0.000 0.314 375 T C 1.191 175.836 174.700 -0.093 0.000 1.069 375 T CA -0.070 61.974 62.100 -0.094 0.000 1.071 375 T CB 0.122 68.976 68.868 -0.022 0.000 0.988 375 T HN 0.394 nan 8.240 nan 0.000 0.543 376 F N 1.587 121.427 119.950 -0.182 0.000 2.134 376 F HA 0.060 4.587 4.527 0.000 0.000 0.299 376 F C 2.628 178.337 175.800 -0.153 0.000 1.097 376 F CA 1.566 59.478 58.000 -0.147 0.000 1.264 376 F CB -1.072 37.845 39.000 -0.138 0.000 1.001 376 F HN 0.779 nan 8.300 nan 0.000 0.479 377 A N 0.274 123.023 122.820 -0.120 0.000 1.892 377 A HA -0.156 4.164 4.320 0.000 0.000 0.218 377 A C 2.531 179.915 177.584 -0.334 0.000 1.188 377 A CA 1.943 53.832 52.037 -0.246 0.000 0.631 377 A CB -1.830 17.096 19.000 -0.123 0.000 0.822 377 A HN 0.500 nan 8.150 nan 0.000 0.447 378 G N -0.476 108.168 108.800 -0.259 0.000 2.418 378 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 378 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 378 G C 1.661 176.382 174.900 -0.299 0.000 1.158 378 G CA 1.119 46.056 45.100 -0.271 0.000 0.771 378 G HN 0.604 nan 8.290 nan 0.000 0.545 379 K N -0.028 120.171 120.400 -0.335 0.000 2.063 379 K HA -0.006 4.314 4.320 0.000 0.000 0.208 379 K C 2.425 178.878 176.600 -0.245 0.000 1.048 379 K CA 1.056 57.178 56.287 -0.275 0.000 0.928 379 K CB -0.271 32.035 32.500 -0.323 0.000 0.713 379 K HN 0.335 nan 8.250 nan 0.000 0.442 380 I N 1.415 121.695 120.570 -0.484 0.000 2.127 380 I HA -0.314 3.856 4.170 0.000 0.000 0.241 380 I C 2.298 178.210 176.117 -0.341 0.000 1.075 380 I CA 1.134 62.173 61.300 -0.435 0.000 1.334 380 I CB -0.413 37.139 38.000 -0.747 0.000 1.040 380 I HN 0.211 nan 8.210 nan 0.000 0.405 381 N N 0.950 119.413 118.700 -0.395 0.000 2.104 381 N HA -0.180 4.560 4.740 0.000 0.000 0.190 381 N C 1.945 177.378 175.510 -0.129 0.000 1.024 381 N CA 1.411 54.302 53.050 -0.265 0.000 0.853 381 N CB -0.051 38.312 38.487 -0.206 0.000 1.008 381 N HN 0.105 nan 8.380 nan 0.000 0.424 382 R N 0.039 120.475 120.500 -0.107 0.000 2.081 382 R HA -0.091 4.249 4.340 0.000 0.000 0.235 382 R C 1.964 178.239 176.300 -0.043 0.000 1.131 382 R CA 0.587 56.667 56.100 -0.033 0.000 0.960 382 R CB -1.146 29.153 30.300 -0.001 0.000 0.856 382 R HN 0.300 nan 8.270 nan 0.000 0.436 383 L N 0.947 122.099 121.223 -0.117 0.000 2.046 383 L HA -0.065 4.275 4.340 0.000 0.000 0.208 383 L C 2.222 178.786 176.870 -0.510 0.000 1.077 383 L CA 1.966 56.474 54.840 -0.553 0.000 0.747 383 L CB -0.869 40.576 42.059 -1.023 0.000 0.896 383 L HN 0.138 nan 8.230 nan 0.000 0.432 384 A N -0.464 122.242 122.820 -0.191 0.000 1.902 384 A HA -0.173 4.147 4.320 0.000 0.000 0.217 384 A C 2.290 179.870 177.584 -0.008 0.000 1.181 384 A CA 2.020 54.094 52.037 0.061 0.000 0.623 384 A CB -0.812 18.378 19.000 0.316 0.000 0.818 384 A HN 0.484 nan 8.150 nan 0.000 0.443 385 I N -0.915 119.639 120.570 -0.025 0.000 2.226 385 I HA -0.286 3.884 4.170 0.000 0.000 0.245 385 I C 2.709 178.803 176.117 -0.039 0.000 1.100 385 I CA 1.757 63.053 61.300 -0.007 0.000 1.374 385 I CB -0.207 37.793 38.000 0.000 0.000 1.057 385 I HN 0.473 nan 8.210 nan 0.000 0.413 386 M N 0.312 119.847 119.600 -0.107 0.000 2.108 386 M HA -0.216 4.264 4.480 0.000 0.000 0.261 386 M C 2.287 178.506 176.300 -0.136 0.000 1.066 386 M CA 1.856 57.087 55.300 -0.115 0.000 1.107 386 M CB -0.005 32.477 32.600 -0.196 0.000 1.356 386 M HN 0.047 nan 8.290 nan 0.000 0.406 387 V N 0.384 120.103 119.914 -0.325 0.000 2.343 387 V HA -0.284 3.836 4.120 0.000 0.000 0.247 387 V C 2.422 178.537 176.094 0.036 0.000 1.051 387 V CA 2.319 64.495 62.300 -0.208 0.000 1.036 387 V CB -0.932 30.728 31.823 -0.271 0.000 0.654 387 V HN 0.563 nan 8.190 nan 0.000 0.451 388 R N 0.654 121.168 120.500 0.024 0.000 2.096 388 R HA -0.128 4.212 4.340 0.000 0.000 0.235 388 R C 2.288 178.626 176.300 0.064 0.000 1.127 388 R CA 1.755 57.889 56.100 0.057 0.000 0.968 388 R CB -0.883 29.451 30.300 0.056 0.000 0.861 388 R HN 0.501 nan 8.270 nan 0.000 0.440 389 G N -0.052 108.786 108.800 0.062 0.000 2.499 389 G HA2 -0.335 3.625 3.960 0.000 0.000 0.221 389 G HA3 -0.335 3.625 3.960 0.000 0.000 0.221 389 G C 1.227 176.179 174.900 0.087 0.000 1.109 389 G CA 1.089 46.231 45.100 0.070 0.000 0.749 389 G HN 0.439 nan 8.290 nan 0.000 0.568 390 N N -0.546 118.231 118.700 0.130 0.000 2.280 390 N HA 0.091 4.831 4.740 0.000 0.000 0.192 390 N C 1.803 177.363 175.510 0.082 0.000 1.109 390 N CA -0.186 52.935 53.050 0.118 0.000 0.855 390 N CB -0.030 38.576 38.487 0.199 0.000 0.974 390 N HN 0.154 nan 8.380 nan 0.000 0.482 391 L N 0.759 122.027 121.223 0.076 0.000 2.013 391 L HA -0.087 4.253 4.340 0.000 0.000 0.212 391 L C 2.041 178.934 176.870 0.039 0.000 1.073 391 L CA 2.154 57.029 54.840 0.058 0.000 0.753 391 L CB -1.212 40.877 42.059 0.050 0.000 0.890 391 L HN 0.194 nan 8.230 nan 0.000 0.432 392 A N -0.452 122.388 122.820 0.032 0.000 1.873 392 A HA -0.195 4.125 4.320 0.000 0.000 0.218 392 A C 2.475 180.069 177.584 0.016 0.000 1.193 392 A CA 2.500 54.550 52.037 0.021 0.000 0.629 392 A CB -1.403 17.608 19.000 0.018 0.000 0.826 392 A HN 0.642 nan 8.150 nan 0.000 0.447 393 A N -0.354 122.474 122.820 0.014 0.000 1.908 393 A HA 0.128 4.448 4.320 0.000 0.000 0.218 393 A C 2.511 180.096 177.584 0.002 0.000 1.181 393 A CA 2.264 54.302 52.037 0.001 0.000 0.627 393 A CB -1.047 17.946 19.000 -0.011 0.000 0.818 393 A HN 1.168 nan 8.150 nan 0.000 0.445 394 A N -0.734 122.095 122.820 0.016 0.000 1.933 394 A HA -0.124 4.196 4.320 0.000 0.000 0.218 394 A C 2.188 179.782 177.584 0.017 0.000 1.175 394 A CA 1.804 53.853 52.037 0.021 0.000 0.628 394 A CB -0.513 18.514 19.000 0.045 0.000 0.814 394 A HN 0.525 nan 8.150 nan 0.000 0.444 395 M N -0.489 119.122 119.600 0.018 0.000 2.460 395 M HA -0.097 4.383 4.480 0.000 0.000 0.263 395 M C 1.384 177.688 176.300 0.008 0.000 1.071 395 M CA 0.792 56.100 55.300 0.014 0.000 1.096 395 M CB 0.020 32.629 32.600 0.014 0.000 1.408 395 M HN 0.382 nan 8.290 nan 0.000 0.463 396 Q N -0.715 119.088 119.800 0.005 0.000 2.280 396 Q HA 0.196 4.536 4.340 0.000 0.000 0.201 396 Q C 1.222 177.221 176.000 -0.002 0.000 0.890 396 Q CA 0.784 56.587 55.803 0.001 0.000 0.947 396 Q CB 0.951 29.688 28.738 -0.002 0.000 1.081 396 Q HN 0.684 nan 8.270 nan 0.000 0.502 397 G N 0.894 109.694 108.800 -0.000 0.000 2.179 397 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 397 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 397 G C 0.284 175.179 174.900 -0.009 0.000 0.990 397 G CA -0.363 44.736 45.100 -0.002 0.000 0.646 397 G HN 0.317 nan 8.290 nan 0.000 0.517 398 L N 1.356 122.570 121.223 -0.015 0.000 2.648 398 L HA 0.511 4.851 4.340 0.000 0.000 0.238 398 L C 0.440 177.289 176.870 -0.035 0.000 1.316 398 L CA -0.467 54.352 54.840 -0.034 0.000 1.241 398 L CB 0.209 42.239 42.059 -0.048 0.000 1.499 398 L HN 0.254 nan 8.230 nan 0.000 0.411 399 L N 1.718 122.933 121.223 -0.013 0.000 2.275 399 L HA 0.792 5.132 4.340 0.000 0.000 0.288 399 L C -0.148 176.733 176.870 0.017 0.000 1.046 399 L CA 0.076 54.925 54.840 0.014 0.000 0.805 399 L CB 1.325 43.401 42.059 0.029 0.000 1.193 399 L HN 0.268 nan 8.230 nan 0.000 0.426 400 A N 6.075 128.929 122.820 0.056 0.000 2.455 400 A HA 0.777 5.097 4.320 0.000 0.000 0.300 400 A C -1.611 176.113 177.584 0.234 0.000 1.040 400 A CA -0.547 51.550 52.037 0.101 0.000 0.697 400 A CB 1.195 20.191 19.000 -0.006 0.000 1.265 400 A HN 0.686 nan 8.150 nan 0.000 0.407 401 L N 3.053 124.383 121.223 0.178 0.000 2.356 401 L HA 0.517 4.857 4.340 0.000 0.000 0.277 401 L C -2.538 174.411 176.870 0.131 0.000 0.996 401 L CA -2.019 52.917 54.840 0.160 0.000 0.822 401 L CB 2.612 44.750 42.059 0.132 0.000 1.256 401 L HN 0.448 nan 8.230 nan 0.000 0.413 402 P HA 0.363 nan 4.420 nan 0.000 0.284 402 P C -1.202 176.176 177.300 0.131 0.000 1.258 402 P CA -0.620 62.469 63.100 -0.019 0.000 0.824 402 P CB 1.545 33.017 31.700 -0.380 0.000 1.038 403 L N 2.897 124.201 121.223 0.134 0.000 2.341 403 L HA 0.572 4.912 4.340 0.000 0.000 0.278 403 L C -1.334 175.650 176.870 0.190 0.000 1.005 403 L CA -0.842 54.122 54.840 0.206 0.000 0.818 403 L CB 1.362 43.510 42.059 0.148 0.000 1.259 403 L HN 0.167 nan 8.230 nan 0.000 0.418 404 L N 5.178 126.573 121.223 0.286 0.000 2.296 404 L HA 0.903 5.243 4.340 0.000 0.000 0.286 404 L C -0.623 176.404 176.870 0.263 0.000 1.023 404 L CA -0.067 54.927 54.840 0.257 0.000 0.812 404 L CB 1.367 43.621 42.059 0.325 0.000 1.223 404 L HN 0.762 nan 8.230 nan 0.000 0.421 405 A N 3.355 126.321 122.820 0.243 0.000 2.342 405 A HA 0.964 5.284 4.320 0.000 0.000 0.323 405 A C -0.253 177.496 177.584 0.275 0.000 1.125 405 A CA 0.126 52.301 52.037 0.229 0.000 0.785 405 A CB 1.339 20.445 19.000 0.178 0.000 1.221 405 A HN 0.980 nan 8.150 nan 0.000 0.463 406 G N -0.632 108.301 108.800 0.220 0.000 2.660 406 G HA2 0.519 4.479 3.960 0.000 0.000 0.290 406 G HA3 0.519 4.479 3.960 0.000 0.000 0.290 406 G C -2.115 172.798 174.900 0.020 0.000 1.432 406 G CA -0.415 44.811 45.100 0.210 0.000 0.807 406 G HN 0.916 nan 8.290 nan 0.000 0.485 407 Y N 1.033 121.310 120.300 -0.038 0.000 2.326 407 Y HA 0.506 5.057 4.550 0.000 0.000 0.331 407 Y C -0.790 174.965 175.900 -0.241 0.000 0.962 407 Y CA -0.917 57.116 58.100 -0.111 0.000 1.167 407 Y CB 2.021 40.533 38.460 0.087 0.000 1.148 407 Y HN 0.454 nan 8.280 nan 0.000 0.463 408 D N 6.786 126.778 120.400 -0.680 0.000 2.393 408 D HA 0.068 4.708 4.640 0.000 0.000 0.232 408 D C 1.292 177.306 176.300 -0.476 0.000 1.192 408 D CA -0.085 53.592 54.000 -0.538 0.000 0.882 408 D CB 0.400 40.886 40.800 -0.524 0.000 1.038 408 D HN 0.720 nan 8.370 nan 0.000 0.499 409 I N 1.216 121.583 120.570 -0.338 0.000 2.756 409 I HA -0.149 4.021 4.170 0.000 0.000 0.262 409 I C 0.647 176.805 176.117 0.069 0.000 1.225 409 I CA 0.857 62.063 61.300 -0.156 0.000 1.472 409 I CB -0.260 37.587 38.000 -0.255 0.000 1.094 409 I HN 0.220 nan 8.210 nan 0.000 0.454 410 H N 1.788 120.769 119.070 -0.149 0.000 2.539 410 H HA 0.484 5.040 4.556 -0.000 0.000 0.269 410 H C 1.175 176.436 175.328 -0.111 0.000 0.980 410 H CA -0.481 55.508 56.048 -0.098 0.000 1.152 410 H CB -0.397 29.328 29.762 -0.062 0.000 1.407 410 H HN 0.427 nan 8.280 nan 0.000 0.564 411 A N 0.320 123.103 122.820 -0.063 0.000 2.445 411 A HA 0.181 4.501 4.320 0.000 0.000 0.242 411 A C 1.437 178.975 177.584 -0.076 0.000 1.075 411 A CA 0.283 52.254 52.037 -0.111 0.000 0.777 411 A CB 0.420 19.281 19.000 -0.233 0.000 1.013 411 A HN 0.354 nan 8.150 nan 0.000 0.493 412 S N 0.367 116.031 115.700 -0.061 0.000 2.348 412 S HA -0.108 4.362 4.470 0.000 0.000 0.221 412 S C 0.775 175.348 174.600 -0.045 0.000 1.033 412 S CA 1.610 59.785 58.200 -0.043 0.000 1.010 412 S CB -0.211 62.969 63.200 -0.034 0.000 0.891 412 S HN 0.892 nan 8.310 nan 0.000 0.442 413 D N 1.482 121.846 120.400 -0.059 0.000 2.443 413 D HA 0.313 4.953 4.640 0.000 0.000 0.221 413 D C -2.152 174.106 176.300 -0.071 0.000 1.097 413 D CA -2.613 51.358 54.000 -0.049 0.000 0.865 413 D CB 1.336 42.111 40.800 -0.041 0.000 1.034 413 D HN -0.082 nan 8.370 nan 0.000 0.511 414 P HA -0.147 nan 4.420 nan 0.000 0.221 414 P C 1.263 178.576 177.300 0.022 0.000 1.145 414 P CA 0.789 63.892 63.100 0.005 0.000 0.795 414 P CB 0.338 32.093 31.700 0.090 0.000 0.775 415 Q N -0.425 119.377 119.800 0.003 0.000 2.170 415 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 415 Q C 1.482 177.461 176.000 -0.036 0.000 0.976 415 Q CA 1.769 57.575 55.803 0.005 0.000 0.858 415 Q CB -0.578 28.164 28.738 0.007 0.000 0.907 415 Q HN 0.361 nan 8.270 nan 0.000 0.433 416 S N -1.796 113.859 115.700 -0.073 0.000 2.651 416 S HA 0.499 4.969 4.470 0.000 0.000 0.246 416 S C 1.067 175.552 174.600 -0.191 0.000 1.039 416 S CA 0.137 58.276 58.200 -0.101 0.000 1.013 416 S CB 0.816 63.977 63.200 -0.066 0.000 0.861 416 S HN 0.218 nan 8.310 nan 0.000 0.485 417 A N 1.209 123.847 122.820 -0.304 0.000 2.206 417 A HA 0.524 4.844 4.320 0.000 0.000 0.211 417 A C 1.358 178.581 177.584 -0.602 0.000 1.158 417 A CA 0.291 51.988 52.037 -0.568 0.000 0.761 417 A CB -0.862 17.546 19.000 -0.988 0.000 0.801 417 A HN 0.696 nan 8.150 nan 0.000 0.473 418 G N 0.049 108.646 108.800 -0.338 0.000 2.491 418 G HA2 0.436 4.396 3.960 0.000 0.000 0.238 418 G HA3 0.436 4.396 3.960 0.000 0.000 0.238 418 G C -0.131 174.630 174.900 -0.231 0.000 1.277 418 G CA -0.348 44.629 45.100 -0.205 0.000 0.851 418 G HN 0.253 nan 8.290 nan 0.000 0.573 419 R N 0.993 121.361 120.500 -0.221 0.000 2.621 419 R HA 0.450 4.790 4.340 0.000 0.000 0.284 419 R C -0.995 175.309 176.300 0.008 0.000 0.998 419 R CA -0.710 55.268 56.100 -0.204 0.000 0.895 419 R CB 2.142 32.062 30.300 -0.633 0.000 1.195 419 R HN 0.480 nan 8.270 nan 0.000 0.450 420 I N 2.319 122.923 120.570 0.057 0.000 2.466 420 I HA 0.426 4.596 4.170 0.000 0.000 0.289 420 I C -0.565 175.617 176.117 0.107 0.000 1.026 420 I CA -1.041 60.322 61.300 0.104 0.000 1.078 420 I CB 2.370 40.407 38.000 0.062 0.000 1.249 420 I HN 0.088 nan 8.210 nan 0.000 0.429 421 V N 4.523 124.520 119.914 0.139 0.000 2.588 421 V HA 0.501 4.621 4.120 0.000 0.000 0.304 421 V C -0.066 175.995 176.094 -0.055 0.000 1.042 421 V CA -0.585 61.724 62.300 0.015 0.000 0.877 421 V CB 1.937 33.751 31.823 -0.016 0.000 0.996 421 V HN 0.843 nan 8.190 nan 0.000 0.425 422 S N 3.579 119.160 115.700 -0.198 0.000 2.638 422 S HA 0.902 5.372 4.470 0.000 0.000 0.298 422 S C -1.065 173.309 174.600 -0.376 0.000 1.111 422 S CA -0.600 57.536 58.200 -0.105 0.000 1.027 422 S CB 1.683 64.869 63.200 -0.022 0.000 1.064 422 S HN 0.372 nan 8.310 nan 0.000 0.525 423 F N 0.556 120.531 119.950 0.042 0.000 2.578 423 F HA 0.478 5.005 4.527 -0.000 0.000 0.311 423 F C -0.148 175.666 175.800 0.024 0.000 1.094 423 F CA -0.823 57.202 58.000 0.041 0.000 0.923 423 F CB 1.921 40.917 39.000 -0.007 0.000 1.230 423 F HN 0.772 nan 8.300 nan 0.000 0.450 424 D N 0.880 121.390 120.400 0.184 0.000 2.440 424 D HA 0.532 5.172 4.640 0.000 0.000 0.258 424 D C 0.656 177.029 176.300 0.121 0.000 1.092 424 D CA -0.669 53.399 54.000 0.112 0.000 1.016 424 D CB 1.127 41.955 40.800 0.046 0.000 1.141 424 D HN 0.518 nan 8.370 nan 0.000 0.552 425 A N -0.347 122.526 122.820 0.088 0.000 2.121 425 A HA 0.217 4.537 4.320 0.000 0.000 0.218 425 A C 1.869 179.501 177.584 0.080 0.000 1.154 425 A CA 1.405 53.495 52.037 0.089 0.000 0.679 425 A CB -0.971 18.070 19.000 0.069 0.000 0.795 425 A HN 0.661 nan 8.150 nan 0.000 0.458 426 A N -2.027 120.834 122.820 0.068 0.000 2.275 426 A HA 0.453 4.773 4.320 0.000 0.000 0.212 426 A C 1.621 179.251 177.584 0.077 0.000 1.201 426 A CA 1.040 53.112 52.037 0.059 0.000 0.843 426 A CB -0.620 18.401 19.000 0.035 0.000 0.873 426 A HN 1.730 nan 8.150 nan 0.000 0.492 427 G N -1.563 107.305 108.800 0.112 0.000 2.176 427 G HA2 -0.038 3.922 3.960 0.000 0.000 0.232 427 G HA3 -0.038 3.922 3.960 0.000 0.000 0.232 427 G C 0.727 175.769 174.900 0.235 0.000 0.986 427 G CA 0.100 45.301 45.100 0.169 0.000 0.643 427 G HN 1.404 nan 8.290 nan 0.000 0.522 428 G N 0.463 109.336 108.800 0.121 0.000 2.432 428 G HA2 0.454 4.414 3.960 0.000 0.000 0.239 428 G HA3 0.454 4.414 3.960 0.000 0.000 0.239 428 G C 0.504 175.431 174.900 0.046 0.000 1.291 428 G CA 0.424 45.521 45.100 -0.004 0.000 0.863 428 G HN 1.082 nan 8.290 nan 0.000 0.560 429 W N 1.236 122.440 121.300 -0.160 0.000 2.950 429 W HA 0.652 5.312 4.660 0.000 0.000 0.340 429 W C -1.268 175.055 176.519 -0.326 0.000 1.139 429 W CA -1.573 55.511 57.345 -0.435 0.000 1.188 429 W CB 1.516 30.637 29.460 -0.565 0.000 1.426 429 W HN 0.488 nan 8.180 nan 0.000 0.531 430 N N 1.393 120.023 118.700 -0.117 0.000 2.454 430 N HA 0.392 5.132 4.740 0.000 0.000 0.291 430 N C -1.610 173.916 175.510 0.027 0.000 1.079 430 N CA -0.506 52.496 53.050 -0.078 0.000 0.893 430 N CB 1.839 40.237 38.487 -0.147 0.000 1.512 430 N HN 0.449 nan 8.380 nan 0.000 0.497 431 I N 1.955 122.610 120.570 0.143 0.000 2.421 431 I HA 0.104 4.274 4.170 0.000 0.000 0.291 431 I C 0.526 176.656 176.117 0.021 0.000 1.089 431 I CA -0.312 61.055 61.300 0.111 0.000 1.354 431 I CB 0.511 38.615 38.000 0.174 0.000 1.413 431 I HN 0.559 nan 8.210 nan 0.000 0.513 432 E N 6.105 126.300 120.200 -0.009 0.000 2.376 432 E HA 0.002 4.352 4.350 0.000 0.000 0.266 432 E C 0.146 176.707 176.600 -0.065 0.000 1.009 432 E CA 0.577 56.941 56.400 -0.060 0.000 0.902 432 E CB 0.621 30.274 29.700 -0.078 0.000 0.972 432 E HN 0.522 nan 8.360 nan 0.000 0.439 433 E N 3.194 123.341 120.200 -0.089 0.000 2.526 433 E HA 0.075 4.425 4.350 0.000 0.000 0.208 433 E C 0.195 176.736 176.600 -0.099 0.000 0.997 433 E CA 0.043 56.399 56.400 -0.073 0.000 0.961 433 E CB 0.525 30.193 29.700 -0.053 0.000 1.030 433 E HN 0.567 nan 8.360 nan 0.000 0.483 434 E N -0.135 119.954 120.200 -0.185 0.000 2.481 434 E HA 0.110 4.460 4.350 0.000 0.000 0.198 434 E C 0.976 177.356 176.600 -0.368 0.000 1.027 434 E CA 0.324 56.572 56.400 -0.254 0.000 0.900 434 E CB 1.033 30.521 29.700 -0.354 0.000 0.993 434 E HN 0.327 nan 8.360 nan 0.000 0.482 435 G N 1.233 109.855 108.800 -0.298 0.000 2.238 435 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 435 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 435 G C -0.128 174.592 174.900 -0.300 0.000 0.996 435 G CA 0.291 45.240 45.100 -0.253 0.000 0.632 435 G HN 0.298 nan 8.290 nan 0.000 0.503 436 Y N -1.583 118.514 120.300 -0.338 0.000 2.689 436 Y HA 0.872 5.423 4.550 0.000 0.000 0.333 436 Y C -0.722 175.109 175.900 -0.115 0.000 1.208 436 Y CA -1.136 56.832 58.100 -0.220 0.000 1.055 436 Y CB 1.010 39.289 38.460 -0.301 0.000 1.304 436 Y HN 0.482 nan 8.280 nan 0.000 0.455 437 Q N 1.382 121.287 119.800 0.176 0.000 2.633 437 Q HA 0.876 5.216 4.340 0.000 0.000 0.289 437 Q C -2.107 173.979 176.000 0.144 0.000 0.940 437 Q CA -0.128 55.740 55.803 0.110 0.000 0.785 437 Q CB 2.510 31.265 28.738 0.028 0.000 1.467 437 Q HN 1.444 nan 8.270 nan 0.000 0.401 438 A N 0.688 123.573 122.820 0.109 0.000 2.604 438 A HA 0.831 5.151 4.320 0.000 0.000 0.295 438 A C -1.750 175.879 177.584 0.075 0.000 1.067 438 A CA -0.208 51.886 52.037 0.096 0.000 0.683 438 A CB 1.790 20.848 19.000 0.097 0.000 1.281 438 A HN 0.809 nan 8.150 nan 0.000 0.407 439 V N 0.526 120.485 119.914 0.075 0.000 3.007 439 V HA 0.932 5.052 4.120 0.000 0.000 0.311 439 V C 0.291 176.423 176.094 0.062 0.000 1.120 439 V CA 1.094 63.434 62.300 0.068 0.000 0.980 439 V CB 1.882 33.755 31.823 0.084 0.000 1.033 439 V HN 2.890 nan 8.190 nan 0.000 0.429 440 G N 3.177 112.009 108.800 0.054 0.000 2.462 440 G HA2 -0.012 3.948 3.960 0.000 0.000 0.685 440 G HA3 -0.012 3.948 3.960 0.000 0.000 0.685 440 G C 0.569 175.498 174.900 0.048 0.000 1.295 440 G CA 0.372 45.503 45.100 0.052 0.000 0.941 440 G HN 2.014 nan 8.290 nan 0.000 0.554 441 S N -1.266 114.466 115.700 0.054 0.000 2.465 441 S HA 0.156 4.626 4.470 0.000 0.000 0.241 441 S C 2.005 176.671 174.600 0.109 0.000 1.000 441 S CA 1.946 60.185 58.200 0.065 0.000 0.964 441 S CB 0.046 63.286 63.200 0.066 0.000 0.763 441 S HN 2.149 nan 8.310 nan 0.000 0.512 442 G N 0.962 109.839 108.800 0.129 0.000 3.277 442 G HA2 0.250 4.210 3.960 0.000 0.000 0.243 442 G HA3 0.250 4.210 3.960 0.000 0.000 0.243 442 G C 1.221 176.213 174.900 0.154 0.000 1.107 442 G CA 0.313 45.558 45.100 0.241 0.000 0.771 442 G HN 0.620 nan 8.290 nan 0.000 0.544 443 S N 0.520 116.252 115.700 0.053 0.000 2.399 443 S HA -0.097 4.373 4.470 0.000 0.000 0.231 443 S C 2.180 176.767 174.600 -0.021 0.000 1.022 443 S CA 0.768 58.987 58.200 0.032 0.000 0.983 443 S CB -0.227 62.990 63.200 0.027 0.000 0.803 443 S HN 0.102 nan 8.310 nan 0.000 0.480 444 L N 0.632 121.759 121.223 -0.159 0.000 2.017 444 L HA 0.106 4.446 4.340 0.000 0.000 0.208 444 L C 2.352 179.095 176.870 -0.212 0.000 1.073 444 L CA 1.625 56.308 54.840 -0.262 0.000 0.745 444 L CB -1.191 40.575 42.059 -0.488 0.000 0.894 444 L HN 0.269 nan 8.230 nan 0.000 0.432 445 F N -0.689 119.275 119.950 0.023 0.000 2.171 445 F HA -0.154 4.373 4.527 0.001 0.000 0.300 445 F C 2.454 178.264 175.800 0.017 0.000 1.090 445 F CA 0.972 58.983 58.000 0.018 0.000 1.293 445 F CB -1.407 37.599 39.000 0.010 0.000 1.013 445 F HN 0.068 nan 8.300 nan 0.000 0.486 446 A N 0.083 123.014 122.820 0.185 0.000 1.902 446 A HA -0.179 4.141 4.320 0.000 0.000 0.217 446 A C 2.256 179.864 177.584 0.041 0.000 1.181 446 A CA 1.574 53.675 52.037 0.106 0.000 0.623 446 A CB -0.596 18.462 19.000 0.096 0.000 0.818 446 A HN 0.321 nan 8.150 nan 0.000 0.443 447 K N -0.278 120.155 120.400 0.055 0.000 2.103 447 K HA -0.024 4.296 4.320 0.000 0.000 0.204 447 K C 2.263 178.888 176.600 0.042 0.000 1.052 447 K CA 1.293 57.627 56.287 0.079 0.000 0.945 447 K CB -0.121 32.476 32.500 0.163 0.000 0.722 447 K HN 0.404 nan 8.250 nan 0.000 0.443 448 S N 0.417 116.146 115.700 0.048 0.000 2.402 448 S HA -0.111 4.359 4.470 0.000 0.000 0.229 448 S C 1.969 176.589 174.600 0.034 0.000 1.021 448 S CA 1.134 59.366 58.200 0.053 0.000 0.974 448 S CB -0.070 63.171 63.200 0.068 0.000 0.800 448 S HN 0.290 nan 8.310 nan 0.000 0.484 449 S N 1.317 117.034 115.700 0.028 0.000 2.357 449 S HA 0.032 4.502 4.470 0.000 0.000 0.221 449 S C 1.918 176.477 174.600 -0.068 0.000 1.031 449 S CA 0.936 59.143 58.200 0.011 0.000 0.982 449 S CB -0.303 62.924 63.200 0.044 0.000 0.853 449 S HN 0.430 nan 8.310 nan 0.000 0.458 450 M N 1.025 120.508 119.600 -0.196 0.000 2.213 450 M HA -0.100 4.380 4.480 0.000 0.000 0.263 450 M C 2.304 178.355 176.300 -0.415 0.000 1.062 450 M CA 1.401 56.444 55.300 -0.428 0.000 1.105 450 M CB -0.369 31.693 32.600 -0.897 0.000 1.385 450 M HN 0.315 nan 8.290 nan 0.000 0.417 451 K N 0.507 120.757 120.400 -0.251 0.000 2.113 451 K HA -0.190 4.130 4.320 0.000 0.000 0.208 451 K C 1.778 178.414 176.600 0.061 0.000 1.047 451 K CA 1.264 57.571 56.287 0.033 0.000 0.928 451 K CB 0.173 32.740 32.500 0.113 0.000 0.716 451 K HN 0.146 nan 8.250 nan 0.000 0.446 452 K N 0.069 120.483 120.400 0.023 0.000 2.262 452 K HA 0.053 4.373 4.320 0.000 0.000 0.200 452 K C 1.898 178.521 176.600 0.039 0.000 1.049 452 K CA 0.577 56.887 56.287 0.039 0.000 0.979 452 K CB 0.302 32.821 32.500 0.031 0.000 0.773 452 K HN 0.240 nan 8.250 nan 0.000 0.474 453 L N -0.659 120.578 121.223 0.024 0.000 2.513 453 L HA 0.054 4.394 4.340 0.000 0.000 0.222 453 L C 2.023 178.933 176.870 0.067 0.000 1.096 453 L CA 0.111 54.968 54.840 0.029 0.000 0.857 453 L CB -0.227 41.837 42.059 0.009 0.000 1.026 453 L HN -0.001 nan 8.230 nan 0.000 0.469 454 Y N 1.627 121.899 120.300 -0.047 0.000 2.333 454 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 454 Y C 2.758 178.685 175.900 0.045 0.000 1.144 454 Y CA 1.160 59.260 58.100 0.001 0.000 1.228 454 Y CB -0.190 38.303 38.460 0.056 0.000 0.985 454 Y HN 0.256 nan 8.280 nan 0.000 0.542 455 S N -0.850 114.849 115.700 -0.002 0.000 2.474 455 S HA -0.209 4.261 4.470 0.000 0.000 0.235 455 S C 1.543 176.083 174.600 -0.100 0.000 0.997 455 S CA 1.192 59.351 58.200 -0.068 0.000 0.949 455 S CB -0.463 62.742 63.200 0.007 0.000 0.766 455 S HN 0.674 nan 8.310 nan 0.000 0.517 456 Q N 0.653 120.405 119.800 -0.079 0.000 2.451 456 Q HA 0.214 4.554 4.340 0.000 0.000 0.206 456 Q C -0.370 175.574 176.000 -0.093 0.000 0.947 456 Q CA 0.078 55.841 55.803 -0.067 0.000 0.937 456 Q CB 0.161 28.877 28.738 -0.037 0.000 1.025 456 Q HN 0.405 nan 8.270 nan 0.000 0.511 457 V N 1.870 121.682 119.914 -0.169 0.000 2.427 457 V HA 0.038 4.158 4.120 0.000 0.000 0.268 457 V C 1.018 177.039 176.094 -0.122 0.000 1.046 457 V CA 0.754 62.964 62.300 -0.151 0.000 0.970 457 V CB 0.919 32.617 31.823 -0.208 0.000 1.001 457 V HN 0.358 nan 8.190 nan 0.000 0.476 458 T N -0.821 113.703 114.554 -0.051 0.000 3.009 458 T HA 0.265 4.615 4.350 0.000 0.000 0.267 458 T C 0.021 174.743 174.700 0.036 0.000 0.942 458 T CA 0.258 62.349 62.100 -0.014 0.000 0.883 458 T CB 0.354 69.208 68.868 -0.024 0.000 1.192 458 T HN 0.694 nan 8.240 nan 0.000 0.524 459 D N -0.795 119.611 120.400 0.011 0.000 2.713 459 D HA 0.407 5.047 4.640 0.000 0.000 0.306 459 D C 1.287 177.371 176.300 -0.360 0.000 1.299 459 D CA -0.198 53.793 54.000 -0.015 0.000 0.823 459 D CB 0.586 41.365 40.800 -0.035 0.000 1.353 459 D HN -0.022 nan 8.370 nan 0.000 0.447 460 G N -0.562 107.823 108.800 -0.692 0.000 2.422 460 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 460 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 460 G C 0.953 175.532 174.900 -0.535 0.000 1.146 460 G CA 1.025 45.398 45.100 -1.211 0.000 0.769 460 G HN 0.555 nan 8.290 nan 0.000 0.547 461 D N 0.670 120.893 120.400 -0.295 0.000 2.097 461 D HA -0.116 4.524 4.640 0.000 0.000 0.197 461 D C 2.983 179.197 176.300 -0.143 0.000 0.984 461 D CA 1.575 55.471 54.000 -0.175 0.000 0.826 461 D CB -0.082 40.648 40.800 -0.116 0.000 0.973 461 D HN 0.413 nan 8.370 nan 0.000 0.460 462 S N -0.350 115.271 115.700 -0.133 0.000 2.406 462 S HA -0.034 4.436 4.470 0.000 0.000 0.228 462 S C 2.233 176.790 174.600 -0.072 0.000 1.020 462 S CA 1.213 59.361 58.200 -0.087 0.000 0.965 462 S CB -0.679 62.479 63.200 -0.070 0.000 0.798 462 S HN 0.228 nan 8.310 nan 0.000 0.488 463 G N 2.123 110.856 108.800 -0.112 0.000 2.421 463 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 463 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 463 G C 1.365 176.259 174.900 -0.010 0.000 1.171 463 G CA 1.038 46.123 45.100 -0.025 0.000 0.775 463 G HN 0.469 nan 8.290 nan 0.000 0.543 464 L N 0.645 121.820 121.223 -0.080 0.000 2.046 464 L HA 0.077 4.418 4.340 0.000 0.000 0.208 464 L C 2.735 179.595 176.870 -0.017 0.000 1.077 464 L CA 2.235 57.053 54.840 -0.038 0.000 0.747 464 L CB -0.629 41.388 42.059 -0.069 0.000 0.896 464 L HN 0.260 nan 8.230 nan 0.000 0.432 465 R N -1.034 119.445 120.500 -0.035 0.000 2.083 465 R HA -0.148 4.192 4.340 0.000 0.000 0.237 465 R C 2.071 178.369 176.300 -0.005 0.000 1.137 465 R CA 2.042 58.126 56.100 -0.027 0.000 0.951 465 R CB -0.378 29.897 30.300 -0.042 0.000 0.851 465 R HN 0.354 nan 8.270 nan 0.000 0.434 466 V N 1.014 120.933 119.914 0.008 0.000 2.407 466 V HA -0.210 3.910 4.120 0.000 0.000 0.248 466 V C 2.481 178.599 176.094 0.040 0.000 1.055 466 V CA 1.836 64.152 62.300 0.027 0.000 1.049 466 V CB -0.641 31.213 31.823 0.053 0.000 0.662 466 V HN 0.566 nan 8.190 nan 0.000 0.455 467 A N -0.216 122.637 122.820 0.054 0.000 1.877 467 A HA -0.168 4.152 4.320 0.000 0.000 0.216 467 A C 2.378 180.001 177.584 0.065 0.000 1.186 467 A CA 2.138 54.214 52.037 0.065 0.000 0.620 467 A CB -0.680 18.367 19.000 0.078 0.000 0.822 467 A HN 0.341 nan 8.150 nan 0.000 0.443 468 V N -0.115 119.833 119.914 0.057 0.000 2.427 468 V HA -0.235 3.885 4.120 0.000 0.000 0.248 468 V C 2.477 178.631 176.094 0.101 0.000 1.051 468 V CA 2.243 64.588 62.300 0.076 0.000 1.048 468 V CB -0.638 31.218 31.823 0.054 0.000 0.666 468 V HN 0.778 nan 8.190 nan 0.000 0.456 469 E N 0.175 120.413 120.200 0.064 0.000 2.152 469 E HA -0.158 4.192 4.350 0.000 0.000 0.192 469 E C 2.223 178.897 176.600 0.123 0.000 0.983 469 E CA 1.082 57.527 56.400 0.075 0.000 0.818 469 E CB -0.175 29.530 29.700 0.009 0.000 0.758 469 E HN 0.572 nan 8.360 nan 0.000 0.467 470 A N 0.734 123.604 122.820 0.083 0.000 1.902 470 A HA -0.148 4.172 4.320 0.000 0.000 0.217 470 A C 2.029 179.676 177.584 0.104 0.000 1.181 470 A CA 0.909 52.991 52.037 0.076 0.000 0.623 470 A CB -0.484 18.535 19.000 0.032 0.000 0.818 470 A HN 0.291 nan 8.150 nan 0.000 0.443 471 L N -1.772 119.517 121.223 0.109 0.000 2.083 471 L HA -0.135 4.205 4.340 0.000 0.000 0.209 471 L C 2.302 179.238 176.870 0.109 0.000 1.083 471 L CA 1.828 56.729 54.840 0.103 0.000 0.752 471 L CB -1.396 40.724 42.059 0.100 0.000 0.899 471 L HN 0.603 nan 8.230 nan 0.000 0.433 472 Y N 0.535 120.852 120.300 0.028 0.000 2.145 472 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 472 Y C 2.422 178.322 175.900 0.001 0.000 1.145 472 Y CA 1.972 60.082 58.100 0.016 0.000 1.148 472 Y CB -0.066 38.406 38.460 0.019 0.000 0.981 472 Y HN 0.263 nan 8.280 nan 0.000 0.507 473 D N -0.114 120.391 120.400 0.175 0.000 2.144 473 D HA -0.169 4.471 4.640 0.000 0.000 0.199 473 D C 2.245 178.535 176.300 -0.017 0.000 0.984 473 D CA 1.296 55.342 54.000 0.076 0.000 0.834 473 D CB -0.433 40.439 40.800 0.120 0.000 0.955 473 D HN 0.495 nan 8.370 nan 0.000 0.465 474 A N 1.268 124.113 122.820 0.043 0.000 1.877 474 A HA -0.092 4.228 4.320 0.000 0.000 0.216 474 A C 2.349 179.893 177.584 -0.066 0.000 1.186 474 A CA 2.284 54.361 52.037 0.068 0.000 0.620 474 A CB -0.688 18.381 19.000 0.114 0.000 0.822 474 A HN 0.242 nan 8.150 nan 0.000 0.443 475 A N -0.456 122.296 122.820 -0.112 0.000 1.930 475 A HA -0.167 4.153 4.320 0.000 0.000 0.217 475 A C 1.838 179.271 177.584 -0.253 0.000 1.175 475 A CA 2.045 53.978 52.037 -0.173 0.000 0.627 475 A CB -0.627 18.251 19.000 -0.203 0.000 0.815 475 A HN 0.484 nan 8.150 nan 0.000 0.443 476 D N -0.255 119.953 120.400 -0.319 0.000 2.178 476 D HA -0.116 4.524 4.640 0.000 0.000 0.201 476 D C 0.858 176.972 176.300 -0.309 0.000 0.980 476 D CA 1.417 55.232 54.000 -0.310 0.000 0.842 476 D CB -0.036 40.605 40.800 -0.265 0.000 0.948 476 D HN 0.409 nan 8.370 nan 0.000 0.472 477 D N -0.992 119.139 120.400 -0.449 0.000 2.417 477 D HA 0.052 4.692 4.640 0.000 0.000 0.207 477 D C -0.381 175.528 176.300 -0.652 0.000 1.075 477 D CA 0.072 53.629 54.000 -0.738 0.000 0.851 477 D CB 0.542 40.442 40.800 -1.500 0.000 0.976 477 D HN 0.183 nan 8.370 nan 0.000 0.505 478 D N -0.075 120.114 120.400 -0.352 0.000 2.505 478 D HA 0.076 4.716 4.640 0.000 0.000 0.250 478 D C 1.117 177.377 176.300 -0.067 0.000 1.164 478 D CA -0.438 53.507 54.000 -0.092 0.000 0.870 478 D CB 1.478 42.341 40.800 0.106 0.000 1.160 478 D HN -0.191 nan 8.370 nan 0.000 0.549 479 S N 2.481 118.152 115.700 -0.049 0.000 2.474 479 S HA -0.074 4.396 4.470 0.000 0.000 0.235 479 S C 1.727 176.311 174.600 -0.026 0.000 0.997 479 S CA 0.619 58.791 58.200 -0.046 0.000 0.949 479 S CB -0.069 63.109 63.200 -0.037 0.000 0.766 479 S HN 0.437 nan 8.310 nan 0.000 0.517 480 A N 0.652 123.471 122.820 -0.002 0.000 2.251 480 A HA 0.347 4.667 4.320 0.000 0.000 0.209 480 A C 0.860 178.447 177.584 0.004 0.000 1.187 480 A CA 0.216 52.257 52.037 0.006 0.000 0.823 480 A CB -0.232 18.782 19.000 0.023 0.000 0.846 480 A HN 0.443 nan 8.150 nan 0.000 0.486 481 T N 0.261 114.812 114.554 -0.005 0.000 2.797 481 T HA 0.537 4.887 4.350 0.000 0.000 0.279 481 T C 0.257 174.932 174.700 -0.041 0.000 0.991 481 T CA -0.033 62.062 62.100 -0.008 0.000 0.979 481 T CB 1.585 70.459 68.868 0.011 0.000 0.943 481 T HN 0.308 nan 8.240 nan 0.000 0.444 482 G N 1.375 110.153 108.800 -0.037 0.000 2.356 482 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 482 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 482 G C 0.356 175.214 174.900 -0.071 0.000 1.145 482 G CA -0.599 44.466 45.100 -0.058 0.000 0.850 482 G HN 0.865 nan 8.290 nan 0.000 0.487 483 G N 1.317 110.051 108.800 -0.109 0.000 2.547 483 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 483 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 483 G C -2.427 172.425 174.900 -0.080 0.000 1.211 483 G CA -1.127 43.901 45.100 -0.120 0.000 0.950 483 G HN 0.525 nan 8.290 nan 0.000 0.504 484 P HA 0.102 nan 4.420 nan 0.000 0.264 484 P C -0.806 176.355 177.300 -0.232 0.000 1.193 484 P CA 0.089 63.127 63.100 -0.104 0.000 0.763 484 P CB 0.726 32.519 31.700 0.155 0.000 0.810 485 D N 3.398 123.531 120.400 -0.445 0.000 2.467 485 D HA 0.100 4.740 4.640 0.000 0.000 0.220 485 D C 0.639 176.710 176.300 -0.381 0.000 1.103 485 D CA -0.344 53.463 54.000 -0.323 0.000 0.886 485 D CB 0.497 41.148 40.800 -0.249 0.000 1.025 485 D HN -0.019 nan 8.370 nan 0.000 0.514 486 L N 3.762 124.870 121.223 -0.192 0.000 2.217 486 L HA -0.058 4.282 4.340 0.000 0.000 0.211 486 L C 2.378 179.226 176.870 -0.037 0.000 1.107 486 L CA 0.758 55.558 54.840 -0.067 0.000 0.783 486 L CB -0.471 41.610 42.059 0.036 0.000 0.919 486 L HN 0.337 nan 8.230 nan 0.000 0.442 487 V N -0.576 119.306 119.914 -0.053 0.000 2.307 487 V HA -0.243 3.877 4.120 0.000 0.000 0.245 487 V C 2.505 178.578 176.094 -0.035 0.000 1.045 487 V CA 1.665 63.946 62.300 -0.031 0.000 1.024 487 V CB -0.450 31.354 31.823 -0.032 0.000 0.651 487 V HN 0.397 nan 8.190 nan 0.000 0.449 488 R N -0.283 120.176 120.500 -0.068 0.000 2.246 488 R HA 0.219 4.559 4.340 0.000 0.000 0.199 488 R C 1.443 177.713 176.300 -0.050 0.000 0.984 488 R CA 0.656 56.722 56.100 -0.056 0.000 1.015 488 R CB 0.105 30.364 30.300 -0.069 0.000 0.930 488 R HN 0.591 nan 8.270 nan 0.000 0.475 489 G N 1.994 110.737 108.800 -0.096 0.000 2.256 489 G HA2 -0.249 3.711 3.960 0.000 0.000 0.272 489 G HA3 -0.249 3.711 3.960 0.000 0.000 0.272 489 G C -0.133 174.719 174.900 -0.080 0.000 1.076 489 G CA -0.109 44.986 45.100 -0.010 0.000 0.882 489 G HN 0.216 nan 8.290 nan 0.000 0.497 490 I N -0.492 119.826 120.570 -0.421 0.000 2.433 490 I HA 0.719 4.889 4.170 0.000 0.000 0.292 490 I C 0.017 175.779 176.117 -0.591 0.000 1.001 490 I CA -1.016 60.119 61.300 -0.275 0.000 1.119 490 I CB 1.284 39.189 38.000 -0.159 0.000 1.289 490 I HN 0.022 nan 8.210 nan 0.000 0.438 491 F N 5.054 125.011 119.950 0.012 0.000 2.611 491 F HA 0.581 5.108 4.527 -0.000 0.000 0.324 491 F C -2.264 173.543 175.800 0.013 0.000 1.061 491 F CA -2.468 55.543 58.000 0.018 0.000 0.954 491 F CB 0.958 39.969 39.000 0.019 0.000 1.301 491 F HN 0.186 nan 8.300 nan 0.000 0.482 492 P HA 0.079 nan 4.420 nan 0.000 0.269 492 P C -0.472 176.892 177.300 0.106 0.000 1.211 492 P CA -0.093 63.078 63.100 0.119 0.000 0.781 492 P CB 0.342 32.112 31.700 0.116 0.000 0.877 493 T N -1.366 113.221 114.554 0.055 0.000 2.943 493 T HA 0.814 5.164 4.350 0.000 0.000 0.284 493 T C -0.588 174.128 174.700 0.027 0.000 1.015 493 T CA -0.789 61.331 62.100 0.033 0.000 1.042 493 T CB 1.522 70.388 68.868 -0.003 0.000 1.055 493 T HN 0.478 nan 8.240 nan 0.000 0.500 494 A N 1.029 123.863 122.820 0.024 0.000 2.572 494 A HA 0.735 5.055 4.320 0.000 0.000 0.295 494 A C -1.235 176.369 177.584 0.033 0.000 1.072 494 A CA -0.806 51.251 52.037 0.032 0.000 0.691 494 A CB 1.808 20.829 19.000 0.036 0.000 1.291 494 A HN 0.908 nan 8.150 nan 0.000 0.404 495 V N 2.304 122.248 119.914 0.051 0.000 2.656 495 V HA 0.512 4.632 4.120 0.000 0.000 0.307 495 V C -0.555 175.591 176.094 0.086 0.000 1.051 495 V CA -0.367 61.970 62.300 0.060 0.000 0.893 495 V CB 1.788 33.653 31.823 0.069 0.000 0.999 495 V HN 0.766 nan 8.190 nan 0.000 0.426 496 I N 5.202 125.821 120.570 0.082 0.000 2.441 496 I HA 0.548 4.718 4.170 0.000 0.000 0.295 496 I C -0.890 175.295 176.117 0.114 0.000 0.994 496 I CA -0.541 60.835 61.300 0.127 0.000 1.144 496 I CB 1.937 39.999 38.000 0.103 0.000 1.314 496 I HN 0.459 nan 8.210 nan 0.000 0.445 497 I N 5.450 126.112 120.570 0.153 0.000 2.447 497 I HA 0.339 4.509 4.170 0.000 0.000 0.287 497 I C -0.967 175.185 176.117 0.059 0.000 1.023 497 I CA -0.538 60.822 61.300 0.100 0.000 1.083 497 I CB 1.752 39.845 38.000 0.154 0.000 1.245 497 I HN 0.540 nan 8.210 nan 0.000 0.434 498 D N 4.763 125.099 120.400 -0.107 0.000 2.846 498 D HA 0.465 5.105 4.640 0.000 0.000 0.273 498 D C 0.940 176.729 176.300 -0.851 0.000 1.145 498 D CA -0.472 53.281 54.000 -0.412 0.000 1.091 498 D CB 0.624 41.344 40.800 -0.134 0.000 1.364 498 D HN 0.342 nan 8.370 nan 0.000 0.613 499 A N -0.630 121.656 122.820 -0.889 0.000 2.024 499 A HA -0.131 4.189 4.320 0.000 0.000 0.220 499 A C 1.230 178.774 177.584 -0.067 0.000 1.164 499 A CA 1.648 53.349 52.037 -0.559 0.000 0.643 499 A CB -0.765 18.125 19.000 -0.182 0.000 0.806 499 A HN 0.511 nan 8.150 nan 0.000 0.451 500 D N -0.783 119.559 120.400 -0.097 0.000 2.340 500 D HA 0.350 4.990 4.640 0.000 0.000 0.220 500 D C 1.081 177.293 176.300 -0.148 0.000 1.039 500 D CA 1.238 55.209 54.000 -0.049 0.000 0.866 500 D CB 0.138 40.910 40.800 -0.047 0.000 0.913 500 D HN 0.617 nan 8.370 nan 0.000 0.523 501 G N 0.438 109.086 108.800 -0.254 0.000 2.592 501 G HA2 0.101 4.061 3.960 0.000 0.000 0.684 501 G HA3 0.101 4.061 3.960 0.000 0.000 0.684 501 G C -0.614 174.121 174.900 -0.275 0.000 1.291 501 G CA -0.517 44.229 45.100 -0.589 0.000 0.891 501 G HN 0.335 nan 8.290 nan 0.000 0.544 502 A N -0.661 122.010 122.820 -0.250 0.000 2.362 502 A HA 0.841 5.161 4.320 0.000 0.000 0.276 502 A C 0.673 178.223 177.584 -0.055 0.000 1.153 502 A CA 0.471 52.461 52.037 -0.078 0.000 0.813 502 A CB 0.503 19.489 19.000 -0.023 0.000 1.081 502 A HN 2.393 nan 8.150 nan 0.000 0.507 503 V N 0.228 120.132 119.914 -0.015 0.000 2.876 503 V HA 0.532 4.652 4.120 0.000 0.000 0.312 503 V C -0.809 175.293 176.094 0.013 0.000 1.085 503 V CA -1.184 61.111 62.300 -0.008 0.000 0.945 503 V CB 1.965 33.778 31.823 -0.016 0.000 1.017 503 V HN 0.730 nan 8.190 nan 0.000 0.428 504 D N 2.403 122.811 120.400 0.014 0.000 2.390 504 D HA 0.322 4.962 4.640 0.000 0.000 0.249 504 D C 0.018 176.324 176.300 0.010 0.000 1.144 504 D CA 0.241 54.252 54.000 0.019 0.000 0.880 504 D CB 2.003 42.816 40.800 0.022 0.000 1.182 504 D HN 0.542 nan 8.370 nan 0.000 0.451 505 V N 4.870 124.790 119.914 0.010 0.000 2.530 505 V HA 0.131 4.251 4.120 0.000 0.000 0.282 505 V C -1.839 174.249 176.094 -0.009 0.000 1.048 505 V CA -1.315 60.984 62.300 -0.003 0.000 0.997 505 V CB 0.818 32.640 31.823 -0.003 0.000 0.987 505 V HN 0.413 nan 8.190 nan 0.000 0.477 506 P HA 0.060 nan 4.420 nan 0.000 0.268 506 P C 0.908 178.182 177.300 -0.044 0.000 1.204 506 P CA 0.002 63.086 63.100 -0.026 0.000 0.768 506 P CB 0.598 32.277 31.700 -0.034 0.000 0.842 507 E N 2.486 122.666 120.200 -0.034 0.000 2.114 507 E HA -0.271 4.079 4.350 0.000 0.000 0.199 507 E C 1.551 178.046 176.600 -0.175 0.000 1.008 507 E CA 2.039 58.404 56.400 -0.059 0.000 0.810 507 E CB -0.146 29.558 29.700 0.006 0.000 0.739 507 E HN 0.522 nan 8.360 nan 0.000 0.456 508 S N 0.204 115.822 115.700 -0.136 0.000 2.383 508 S HA -0.224 4.246 4.470 0.000 0.000 0.229 508 S C 2.091 176.577 174.600 -0.190 0.000 1.030 508 S CA 1.279 59.378 58.200 -0.168 0.000 1.002 508 S CB -0.365 62.777 63.200 -0.097 0.000 0.829 508 S HN 0.280 nan 8.310 nan 0.000 0.467 509 R N 0.704 121.119 120.500 -0.142 0.000 2.090 509 R HA 0.212 4.552 4.340 0.000 0.000 0.228 509 R C 2.232 178.442 176.300 -0.150 0.000 1.110 509 R CA 1.231 57.257 56.100 -0.123 0.000 0.973 509 R CB -0.339 29.910 30.300 -0.084 0.000 0.869 509 R HN 0.508 nan 8.270 nan 0.000 0.440 510 I N 0.508 120.977 120.570 -0.169 0.000 2.315 510 I HA -0.197 3.973 4.170 0.000 0.000 0.248 510 I C 2.456 178.384 176.117 -0.315 0.000 1.117 510 I CA 1.137 62.342 61.300 -0.159 0.000 1.404 510 I CB -0.282 37.674 38.000 -0.074 0.000 1.071 510 I HN 0.251 nan 8.210 nan 0.000 0.419 511 A N 0.313 122.735 122.820 -0.664 0.000 1.902 511 A HA -0.277 4.043 4.320 0.000 0.000 0.217 511 A C 2.322 179.661 177.584 -0.409 0.000 1.181 511 A CA 2.016 53.392 52.037 -1.101 0.000 0.623 511 A CB -0.640 17.596 19.000 -1.273 0.000 0.818 511 A HN 0.508 nan 8.150 nan 0.000 0.443 512 E N -0.641 119.398 120.200 -0.269 0.000 2.051 512 E HA -0.190 4.160 4.350 0.000 0.000 0.192 512 E C 1.823 178.361 176.600 -0.103 0.000 0.991 512 E CA 1.153 57.466 56.400 -0.144 0.000 0.799 512 E CB -0.162 29.467 29.700 -0.118 0.000 0.748 512 E HN 0.349 nan 8.360 nan 0.000 0.449 513 L N 1.077 122.238 121.223 -0.103 0.000 2.012 513 L HA -0.176 4.164 4.340 0.000 0.000 0.210 513 L C 2.520 179.357 176.870 -0.054 0.000 1.073 513 L CA 2.095 56.893 54.840 -0.071 0.000 0.748 513 L CB -1.451 40.574 42.059 -0.057 0.000 0.891 513 L HN 0.237 nan 8.230 nan 0.000 0.431 514 A N -0.834 121.977 122.820 -0.016 0.000 1.883 514 A HA -0.241 4.079 4.320 0.000 0.000 0.217 514 A C 2.493 180.089 177.584 0.020 0.000 1.186 514 A CA 1.784 53.860 52.037 0.064 0.000 0.624 514 A CB -0.483 18.689 19.000 0.287 0.000 0.822 514 A HN 0.357 nan 8.150 nan 0.000 0.444 515 R N -0.660 119.854 120.500 0.024 0.000 2.081 515 R HA -0.070 4.270 4.340 0.000 0.000 0.235 515 R C 2.482 178.761 176.300 -0.035 0.000 1.131 515 R CA 1.223 57.331 56.100 0.014 0.000 0.960 515 R CB -0.444 29.864 30.300 0.013 0.000 0.856 515 R HN 0.530 nan 8.270 nan 0.000 0.436 516 A N 1.052 123.839 122.820 -0.055 0.000 1.902 516 A HA -0.153 4.167 4.320 0.000 0.000 0.217 516 A C 2.130 179.651 177.584 -0.104 0.000 1.181 516 A CA 1.270 53.266 52.037 -0.068 0.000 0.623 516 A CB -0.501 18.460 19.000 -0.066 0.000 0.818 516 A HN 0.198 nan 8.150 nan 0.000 0.443 517 I N -0.283 120.193 120.570 -0.156 0.000 2.226 517 I HA -0.272 3.898 4.170 0.000 0.000 0.245 517 I C 2.316 178.250 176.117 -0.305 0.000 1.100 517 I CA 1.349 62.486 61.300 -0.271 0.000 1.374 517 I CB -0.322 37.420 38.000 -0.430 0.000 1.057 517 I HN 0.320 nan 8.210 nan 0.000 0.413 518 I N 0.455 120.881 120.570 -0.241 0.000 2.226 518 I HA -0.276 3.894 4.170 0.000 0.000 0.245 518 I C 2.442 178.522 176.117 -0.061 0.000 1.100 518 I CA 1.534 62.760 61.300 -0.124 0.000 1.374 518 I CB -0.381 37.617 38.000 -0.003 0.000 1.057 518 I HN 0.264 nan 8.210 nan 0.000 0.413 519 E N 0.159 120.327 120.200 -0.053 0.000 2.077 519 E HA -0.219 4.131 4.350 0.000 0.000 0.193 519 E C 2.281 178.857 176.600 -0.039 0.000 0.989 519 E CA 1.522 57.902 56.400 -0.033 0.000 0.800 519 E CB -0.067 29.616 29.700 -0.028 0.000 0.746 519 E HN 0.327 nan 8.360 nan 0.000 0.452 520 S N 0.569 116.233 115.700 -0.060 0.000 2.368 520 S HA -0.165 4.305 4.470 0.000 0.000 0.225 520 S C 1.920 176.494 174.600 -0.043 0.000 1.030 520 S CA 1.008 59.176 58.200 -0.053 0.000 0.999 520 S CB -0.044 63.114 63.200 -0.070 0.000 0.844 520 S HN 0.159 nan 8.310 nan 0.000 0.459 521 R N 0.685 121.152 120.500 -0.055 0.000 2.092 521 R HA 0.031 4.371 4.340 0.000 0.000 0.231 521 R C 2.650 178.949 176.300 -0.001 0.000 1.119 521 R CA 1.550 57.636 56.100 -0.022 0.000 0.970 521 R CB -0.780 29.512 30.300 -0.012 0.000 0.864 521 R HN 0.438 nan 8.270 nan 0.000 0.440 522 S N -0.124 115.575 115.700 -0.002 0.000 2.368 522 S HA 0.048 4.518 4.470 0.000 0.000 0.224 522 S C 1.168 175.769 174.600 0.001 0.000 1.029 522 S CA 0.889 59.093 58.200 0.006 0.000 0.988 522 S CB -0.043 63.162 63.200 0.008 0.000 0.838 522 S HN 0.694 nan 8.310 nan 0.000 0.462 523 G N 0.000 108.797 108.800 -0.006 0.000 5.446 523 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 523 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 523 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925