REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3krd_1_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 0.000 174.734 174.700 0.057 0.000 1.109 301 T CA 0.000 62.124 62.100 0.040 0.000 1.349 301 T CB 0.000 68.890 68.868 0.037 0.000 0.612 302 T N 2.905 117.495 114.554 0.060 0.000 3.071 302 T HA 0.652 4.999 4.350 -0.005 0.000 0.311 302 T C -0.896 173.849 174.700 0.075 0.000 1.042 302 T CA -0.524 61.620 62.100 0.074 0.000 1.028 302 T CB 0.806 69.726 68.868 0.087 0.000 1.068 302 T HN 0.490 nan 8.240 nan 0.000 0.451 303 I N 3.300 123.920 120.570 0.084 0.000 2.498 303 I HA 0.638 4.805 4.170 -0.005 0.000 0.290 303 I C -0.145 176.035 176.117 0.105 0.000 1.032 303 I CA -1.264 60.091 61.300 0.091 0.000 1.073 303 I CB 1.957 40.014 38.000 0.095 0.000 1.251 303 I HN 0.431 nan 8.210 nan 0.000 0.426 304 V N 2.647 122.626 119.914 0.109 0.000 2.919 304 V HA 1.032 5.149 4.120 -0.005 0.000 0.316 304 V C -0.385 175.791 176.094 0.137 0.000 1.077 304 V CA -0.597 61.776 62.300 0.122 0.000 0.977 304 V CB 1.771 33.660 31.823 0.111 0.000 1.039 304 V HN 0.846 nan 8.190 nan 0.000 0.441 305 A N 3.732 126.646 122.820 0.156 0.000 2.517 305 A HA 0.918 5.235 4.320 -0.005 0.000 0.297 305 A C -1.169 176.530 177.584 0.192 0.000 1.050 305 A CA -0.542 51.597 52.037 0.169 0.000 0.694 305 A CB 1.557 20.656 19.000 0.165 0.000 1.277 305 A HN 2.109 nan 8.150 nan 0.000 0.400 306 L N -1.183 120.169 121.223 0.216 0.000 2.424 306 L HA 0.795 5.132 4.340 -0.005 0.000 0.258 306 L C -0.664 176.377 176.870 0.285 0.000 0.995 306 L CA -0.815 54.183 54.840 0.262 0.000 0.821 306 L CB 1.621 43.877 42.059 0.328 0.000 1.383 306 L HN 0.474 nan 8.230 nan 0.000 0.410 307 K N 1.231 121.809 120.400 0.298 0.000 2.156 307 K HA 0.605 4.923 4.320 -0.005 0.000 0.271 307 K C -1.446 175.361 176.600 0.345 0.000 0.995 307 K CA -0.491 55.938 56.287 0.235 0.000 0.890 307 K CB 1.235 33.827 32.500 0.154 0.000 1.073 307 K HN 0.728 nan 8.250 nan 0.000 0.454 308 Y N 0.455 120.857 120.300 0.171 0.000 2.602 308 Y HA 0.586 5.133 4.550 -0.004 0.000 0.342 308 Y C -2.869 173.084 175.900 0.088 0.000 1.029 308 Y CA -3.688 54.475 58.100 0.106 0.000 1.080 308 Y CB 0.575 39.081 38.460 0.078 0.000 1.284 308 Y HN 0.408 nan 8.280 nan 0.000 0.485 309 P HA 0.213 nan 4.420 nan 0.000 0.265 309 P C 0.601 177.917 177.300 0.027 0.000 1.222 309 P CA 1.969 65.114 63.100 0.074 0.000 0.767 309 P CB 0.675 32.454 31.700 0.132 0.000 0.801 310 G N 2.075 110.832 108.800 -0.072 0.000 2.175 310 G HA2 0.040 3.998 3.960 -0.005 0.000 0.244 310 G HA3 0.040 3.998 3.960 -0.005 0.000 0.244 310 G C 0.351 175.160 174.900 -0.152 0.000 0.982 310 G CA -0.226 44.867 45.100 -0.011 0.000 0.641 310 G HN 0.972 nan 8.290 nan 0.000 0.527 311 G N -2.280 106.145 108.800 -0.626 0.000 2.325 311 G HA2 0.724 4.681 3.960 -0.005 0.000 0.295 311 G HA3 0.724 4.681 3.960 -0.005 0.000 0.295 311 G C -0.840 173.706 174.900 -0.590 0.000 1.274 311 G CA 0.549 45.356 45.100 -0.489 0.000 0.857 311 G HN 1.769 nan 8.290 nan 0.000 0.499 312 V N -2.776 117.081 119.914 -0.096 0.000 3.040 312 V HA 0.919 5.037 4.120 -0.005 0.000 0.312 312 V C -0.682 175.593 176.094 0.302 0.000 1.115 312 V CA -1.060 61.310 62.300 0.117 0.000 0.998 312 V CB 1.313 33.209 31.823 0.121 0.000 1.042 312 V HN 1.711 nan 8.190 nan 0.000 0.433 313 V N 4.186 124.284 119.914 0.308 0.000 2.709 313 V HA 0.793 4.910 4.120 -0.005 0.000 0.308 313 V C -0.758 175.448 176.094 0.187 0.000 1.062 313 V CA -0.582 61.864 62.300 0.244 0.000 0.901 313 V CB 1.848 33.804 31.823 0.221 0.000 1.003 313 V HN 1.148 nan 8.190 nan 0.000 0.425 314 M N 6.366 126.058 119.600 0.153 0.000 2.327 314 M HA 0.882 5.359 4.480 -0.005 0.000 0.298 314 M C -1.017 175.348 176.300 0.108 0.000 1.065 314 M CA -0.379 55.004 55.300 0.138 0.000 0.916 314 M CB 1.815 34.501 32.600 0.144 0.000 1.630 314 M HN 0.935 nan 8.290 nan 0.000 0.442 315 A N 3.022 125.903 122.820 0.101 0.000 2.515 315 A HA 0.955 5.273 4.320 -0.005 0.000 0.298 315 A C -0.861 176.769 177.584 0.077 0.000 1.059 315 A CA -0.476 51.610 52.037 0.081 0.000 0.698 315 A CB 1.857 20.906 19.000 0.081 0.000 1.289 315 A HN 0.947 nan 8.150 nan 0.000 0.404 316 G N 0.592 109.427 108.800 0.059 0.000 2.605 316 G HA2 0.603 4.561 3.960 -0.005 0.000 0.296 316 G HA3 0.603 4.561 3.960 -0.005 0.000 0.296 316 G C -0.932 173.996 174.900 0.047 0.000 1.304 316 G CA -0.272 44.859 45.100 0.053 0.000 0.941 316 G HN 0.879 nan 8.290 nan 0.000 0.475 317 D N -0.824 119.602 120.400 0.043 0.000 2.447 317 D HA 0.243 4.880 4.640 -0.005 0.000 0.265 317 D C 0.136 176.446 176.300 0.016 0.000 1.250 317 D CA -0.547 53.474 54.000 0.034 0.000 1.046 317 D CB 1.276 42.093 40.800 0.029 0.000 1.095 317 D HN 0.237 nan 8.370 nan 0.000 0.555 318 R N -0.830 119.672 120.500 0.004 0.000 2.508 318 R HA 0.165 4.502 4.340 -0.005 0.000 0.300 318 R C 0.644 176.937 176.300 -0.012 0.000 0.970 318 R CA -0.458 55.637 56.100 -0.007 0.000 1.102 318 R CB -0.042 30.249 30.300 -0.016 0.000 1.246 318 R HN 0.468 nan 8.270 nan 0.000 0.539 319 R N 0.960 121.454 120.500 -0.009 0.000 2.531 319 R HA 0.285 4.623 4.340 -0.005 0.000 0.273 319 R C -0.587 175.711 176.300 -0.004 0.000 1.070 319 R CA 0.109 56.202 56.100 -0.011 0.000 1.112 319 R CB 0.944 31.235 30.300 -0.015 0.000 1.049 319 R HN -0.046 nan 8.270 nan 0.000 0.508 320 S N 1.426 117.122 115.700 -0.007 0.000 2.547 320 S HA 0.510 4.977 4.470 -0.005 0.000 0.281 320 S C -1.282 173.314 174.600 -0.006 0.000 1.118 320 S CA -0.543 57.655 58.200 -0.003 0.000 0.947 320 S CB 1.532 64.730 63.200 -0.003 0.000 1.053 320 S HN 0.743 nan 8.310 nan 0.000 0.482 321 T N 1.514 116.065 114.554 -0.004 0.000 2.906 321 T HA 0.686 5.033 4.350 -0.005 0.000 0.295 321 T C -1.109 173.588 174.700 -0.005 0.000 1.061 321 T CA -0.770 61.326 62.100 -0.005 0.000 1.000 321 T CB 1.807 70.672 68.868 -0.004 0.000 1.103 321 T HN 0.460 nan 8.240 nan 0.000 0.486 322 Q N 0.742 120.538 119.800 -0.006 0.000 2.616 322 Q HA 0.552 4.889 4.340 -0.005 0.000 0.250 322 Q C 0.657 176.654 176.000 -0.005 0.000 0.991 322 Q CA 0.753 56.552 55.803 -0.006 0.000 0.707 322 Q CB 0.341 29.076 28.738 -0.006 0.000 1.247 322 Q HN 1.463 nan 8.270 nan 0.000 0.491 323 G N 3.400 112.198 108.800 -0.004 0.000 2.561 323 G HA2 -0.442 3.515 3.960 -0.005 0.000 0.289 323 G HA3 -0.442 3.515 3.960 -0.005 0.000 0.289 323 G C 0.731 175.629 174.900 -0.003 0.000 1.169 323 G CA 0.448 45.546 45.100 -0.003 0.000 0.980 323 G HN 0.642 nan 8.290 nan 0.000 0.550 324 N N 0.503 119.200 118.700 -0.004 0.000 2.422 324 N HA 0.226 4.964 4.740 -0.005 0.000 0.181 324 N C 0.992 176.496 175.510 -0.009 0.000 1.080 324 N CA -0.044 53.002 53.050 -0.006 0.000 0.893 324 N CB -0.045 38.438 38.487 -0.006 0.000 0.973 324 N HN 0.457 nan 8.380 nan 0.000 0.456 325 M N 1.229 120.824 119.600 -0.008 0.000 2.211 325 M HA 0.213 4.690 4.480 -0.005 0.000 0.356 325 M C -0.258 176.035 176.300 -0.011 0.000 1.216 325 M CA -0.048 55.246 55.300 -0.010 0.000 1.134 325 M CB 1.534 34.129 32.600 -0.009 0.000 1.564 325 M HN -0.076 nan 8.290 nan 0.000 0.463 326 I N 2.454 123.016 120.570 -0.013 0.000 2.379 326 I HA 0.013 4.180 4.170 -0.005 0.000 0.290 326 I C 0.965 177.074 176.117 -0.013 0.000 1.063 326 I CA 0.071 61.362 61.300 -0.015 0.000 1.351 326 I CB 0.864 38.852 38.000 -0.020 0.000 1.410 326 I HN 0.843 nan 8.210 nan 0.000 0.505 327 S N 3.377 119.070 115.700 -0.011 0.000 2.523 327 S HA 0.326 4.793 4.470 -0.005 0.000 0.217 327 S C 0.589 175.184 174.600 -0.008 0.000 0.996 327 S CA -0.217 57.978 58.200 -0.009 0.000 0.921 327 S CB 0.710 63.906 63.200 -0.007 0.000 0.829 327 S HN 0.699 nan 8.310 nan 0.000 0.495 328 G N 0.393 109.187 108.800 -0.010 0.000 2.733 328 G HA2 0.601 4.558 3.960 -0.005 0.000 0.297 328 G HA3 0.601 4.558 3.960 -0.005 0.000 0.297 328 G C -0.333 174.557 174.900 -0.016 0.000 1.422 328 G CA -0.971 44.122 45.100 -0.010 0.000 0.942 328 G HN 0.126 nan 8.290 nan 0.000 0.510 329 R N -0.215 120.274 120.500 -0.019 0.000 2.521 329 R HA 0.184 4.521 4.340 -0.005 0.000 0.289 329 R C -0.120 176.162 176.300 -0.030 0.000 0.936 329 R CA 0.442 56.524 56.100 -0.030 0.000 1.089 329 R CB 1.042 31.320 30.300 -0.037 0.000 1.348 329 R HN 0.591 nan 8.270 nan 0.000 0.536 330 D N -0.502 119.886 120.400 -0.020 0.000 2.740 330 D HA 0.085 4.722 4.640 -0.005 0.000 0.301 330 D C -0.258 176.035 176.300 -0.011 0.000 1.408 330 D CA -0.353 53.638 54.000 -0.016 0.000 0.808 330 D CB 0.433 41.226 40.800 -0.011 0.000 1.128 330 D HN -0.253 nan 8.370 nan 0.000 0.465 331 V N 0.905 120.812 119.914 -0.011 0.000 2.655 331 V HA 0.161 4.278 4.120 -0.005 0.000 0.300 331 V C 0.789 176.865 176.094 -0.030 0.000 1.044 331 V CA -0.133 62.162 62.300 -0.010 0.000 1.095 331 V CB 0.655 32.478 31.823 0.000 0.000 0.952 331 V HN 0.206 nan 8.190 nan 0.000 0.485 332 R N 3.875 124.339 120.500 -0.060 0.000 2.215 332 R HA 0.356 4.694 4.340 -0.005 0.000 0.336 332 R C 0.385 176.540 176.300 -0.242 0.000 0.996 332 R CA -0.400 55.614 56.100 -0.143 0.000 0.847 332 R CB 1.058 31.254 30.300 -0.173 0.000 1.127 332 R HN 0.647 nan 8.270 nan 0.000 0.465 333 K N 1.036 121.325 120.400 -0.184 0.000 2.353 333 K HA 0.144 4.461 4.320 -0.005 0.000 0.195 333 K C -0.020 176.483 176.600 -0.161 0.000 1.031 333 K CA 0.181 56.391 56.287 -0.128 0.000 1.079 333 K CB 1.039 33.536 32.500 -0.004 0.000 0.857 333 K HN 0.184 nan 8.250 nan 0.000 0.535 334 V N 2.220 121.985 119.914 -0.250 0.000 2.357 334 V HA 0.287 4.404 4.120 -0.005 0.000 0.284 334 V C -0.969 174.991 176.094 -0.224 0.000 1.018 334 V CA -0.834 61.401 62.300 -0.108 0.000 0.841 334 V CB 0.325 32.141 31.823 -0.012 0.000 0.991 334 V HN 0.056 nan 8.190 nan 0.000 0.437 335 Y N 3.794 124.145 120.300 0.084 0.000 2.446 335 Y HA 0.590 5.137 4.550 -0.005 0.000 0.338 335 Y C 0.331 176.284 175.900 0.089 0.000 1.055 335 Y CA -0.927 57.222 58.100 0.081 0.000 1.101 335 Y CB 1.751 40.264 38.460 0.087 0.000 1.221 335 Y HN 0.433 nan 8.280 nan 0.000 0.460 336 I N 2.801 123.510 120.570 0.231 0.000 2.322 336 I HA 0.057 4.224 4.170 -0.005 0.000 0.292 336 I C 0.531 176.742 176.117 0.157 0.000 1.060 336 I CA 0.185 61.578 61.300 0.156 0.000 1.309 336 I CB 1.073 39.128 38.000 0.092 0.000 1.415 336 I HN 0.861 nan 8.210 nan 0.000 0.492 337 T N 3.879 118.527 114.554 0.157 0.000 2.851 337 T HA -0.034 4.313 4.350 -0.005 0.000 0.262 337 T C 0.247 174.967 174.700 0.033 0.000 1.043 337 T CA 0.835 62.996 62.100 0.101 0.000 1.140 337 T CB -0.116 68.831 68.868 0.132 0.000 0.872 337 T HN 0.802 nan 8.240 nan 0.000 0.446 338 D N -0.684 119.748 120.400 0.053 0.000 2.825 338 D HA 0.201 4.839 4.640 -0.005 0.000 0.327 338 D C -0.196 176.118 176.300 0.023 0.000 1.277 338 D CA -0.689 53.334 54.000 0.037 0.000 0.950 338 D CB 0.051 40.879 40.800 0.046 0.000 1.438 338 D HN -0.270 nan 8.370 nan 0.000 0.526 339 D N -1.267 119.123 120.400 -0.016 0.000 2.265 339 D HA -0.139 4.498 4.640 -0.005 0.000 0.208 339 D C 0.257 176.285 176.300 -0.453 0.000 0.977 339 D CA 1.455 55.320 54.000 -0.226 0.000 0.871 339 D CB 0.088 40.723 40.800 -0.276 0.000 0.925 339 D HN 0.371 nan 8.370 nan 0.000 0.485 340 Y N -0.583 119.784 120.300 0.111 0.000 2.707 340 Y HA 0.212 4.759 4.550 -0.004 0.000 0.249 340 Y C 0.039 176.053 175.900 0.190 0.000 1.166 340 Y CA -0.215 57.974 58.100 0.148 0.000 1.184 340 Y CB 0.968 39.537 38.460 0.181 0.000 1.240 340 Y HN -0.294 nan 8.280 nan 0.000 0.547 341 T N 0.436 115.143 114.554 0.254 0.000 2.912 341 T HA 0.843 5.190 4.350 -0.005 0.000 0.299 341 T C -0.785 174.051 174.700 0.227 0.000 1.052 341 T CA -0.779 61.491 62.100 0.284 0.000 0.996 341 T CB 2.016 71.063 68.868 0.297 0.000 1.070 341 T HN 0.076 nan 8.240 nan 0.000 0.465 342 A N 1.755 124.725 122.820 0.250 0.000 2.414 342 A HA 0.863 5.180 4.320 -0.005 0.000 0.306 342 A C -0.429 177.307 177.584 0.253 0.000 1.054 342 A CA -0.783 51.391 52.037 0.228 0.000 0.724 342 A CB 1.571 20.683 19.000 0.187 0.000 1.267 342 A HN 0.692 nan 8.150 nan 0.000 0.418 343 T N 0.848 115.561 114.554 0.265 0.000 2.841 343 T HA 0.692 5.039 4.350 -0.005 0.000 0.283 343 T C 0.031 174.884 174.700 0.254 0.000 1.000 343 T CA -0.148 62.096 62.100 0.240 0.000 0.977 343 T CB 1.812 70.812 68.868 0.219 0.000 0.979 343 T HN 1.182 nan 8.240 nan 0.000 0.446 344 G N 2.284 111.199 108.800 0.193 0.000 2.544 344 G HA2 0.711 4.668 3.960 -0.005 0.000 0.313 344 G HA3 0.711 4.668 3.960 -0.005 0.000 0.313 344 G C -0.927 174.064 174.900 0.151 0.000 1.316 344 G CA -0.604 44.601 45.100 0.175 0.000 0.944 344 G HN 0.731 nan 8.290 nan 0.000 0.489 345 I N 1.549 122.217 120.570 0.163 0.000 2.509 345 I HA 0.647 4.815 4.170 -0.005 0.000 0.293 345 I C 0.359 176.525 176.117 0.081 0.000 1.020 345 I CA -0.981 60.387 61.300 0.114 0.000 1.088 345 I CB 2.224 40.293 38.000 0.115 0.000 1.267 345 I HN 0.560 nan 8.210 nan 0.000 0.430 346 A N 3.820 126.674 122.820 0.056 0.000 2.322 346 A HA 1.002 5.319 4.320 -0.005 0.000 0.327 346 A C 0.277 177.864 177.584 0.005 0.000 1.134 346 A CA 0.098 52.158 52.037 0.038 0.000 0.831 346 A CB 1.286 20.316 19.000 0.049 0.000 1.288 346 A HN 1.184 nan 8.150 nan 0.000 0.472 347 G N -0.785 108.014 108.800 -0.001 0.000 2.445 347 G HA2 0.026 3.984 3.960 -0.005 0.000 0.212 347 G HA3 0.026 3.984 3.960 -0.005 0.000 0.212 347 G C -0.047 174.829 174.900 -0.040 0.000 1.217 347 G CA -0.177 44.908 45.100 -0.024 0.000 1.002 347 G HN 1.440 nan 8.290 nan 0.000 0.574 348 T N 2.182 116.695 114.554 -0.068 0.000 2.754 348 T HA 0.451 4.798 4.350 -0.005 0.000 0.282 348 T C 1.854 176.503 174.700 -0.084 0.000 0.923 348 T CA 1.163 63.219 62.100 -0.073 0.000 1.164 348 T CB 0.829 69.643 68.868 -0.090 0.000 0.873 348 T HN 1.744 nan 8.240 nan 0.000 0.537 349 A N 4.467 127.259 122.820 -0.046 0.000 1.896 349 A HA -0.190 4.128 4.320 -0.005 0.000 0.220 349 A C 2.604 180.161 177.584 -0.045 0.000 1.206 349 A CA 2.257 54.277 52.037 -0.029 0.000 0.647 349 A CB -1.236 17.759 19.000 -0.008 0.000 0.828 349 A HN 0.941 nan 8.150 nan 0.000 0.455 350 A N -1.011 121.777 122.820 -0.054 0.000 1.892 350 A HA -0.059 4.258 4.320 -0.005 0.000 0.218 350 A C 2.272 179.791 177.584 -0.108 0.000 1.188 350 A CA 2.193 54.195 52.037 -0.059 0.000 0.631 350 A CB -1.043 17.926 19.000 -0.052 0.000 0.822 350 A HN 0.573 nan 8.150 nan 0.000 0.447 351 V N -0.328 119.475 119.914 -0.184 0.000 2.379 351 V HA -0.175 3.943 4.120 -0.005 0.000 0.245 351 V C 3.033 178.845 176.094 -0.471 0.000 1.044 351 V CA 1.720 63.802 62.300 -0.363 0.000 1.036 351 V CB -1.347 30.199 31.823 -0.462 0.000 0.664 351 V HN 0.624 nan 8.190 nan 0.000 0.453 352 A N 0.096 122.735 122.820 -0.301 0.000 1.908 352 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 352 A C 2.406 179.963 177.584 -0.044 0.000 1.181 352 A CA 2.322 54.260 52.037 -0.165 0.000 0.627 352 A CB -0.747 18.229 19.000 -0.041 0.000 0.818 352 A HN 0.341 nan 8.150 nan 0.000 0.445 353 V N -0.091 119.808 119.914 -0.025 0.000 2.358 353 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 353 V C 2.527 178.589 176.094 -0.053 0.000 1.047 353 V CA 2.238 64.531 62.300 -0.013 0.000 1.035 353 V CB -0.726 31.119 31.823 0.036 0.000 0.658 353 V HN 0.792 nan 8.190 nan 0.000 0.452 354 E N -0.205 119.981 120.200 -0.024 0.000 2.058 354 E HA -0.245 4.102 4.350 -0.005 0.000 0.194 354 E C 2.205 178.895 176.600 0.150 0.000 0.997 354 E CA 1.634 58.055 56.400 0.036 0.000 0.801 354 E CB -0.166 29.556 29.700 0.036 0.000 0.746 354 E HN 0.453 nan 8.360 nan 0.000 0.450 355 F N 1.026 120.920 119.950 -0.093 0.000 2.043 355 F HA -0.201 4.323 4.527 -0.005 0.000 0.297 355 F C 2.584 178.315 175.800 -0.114 0.000 1.121 355 F CA 1.228 59.163 58.000 -0.109 0.000 1.199 355 F CB -1.447 37.472 39.000 -0.135 0.000 0.968 355 F HN 0.149 nan 8.300 nan 0.000 0.478 356 A N -0.432 122.399 122.820 0.019 0.000 1.917 356 A HA -0.260 4.057 4.320 -0.005 0.000 0.219 356 A C 2.385 179.868 177.584 -0.169 0.000 1.182 356 A CA 2.100 54.031 52.037 -0.176 0.000 0.633 356 A CB -0.845 17.727 19.000 -0.713 0.000 0.819 356 A HN 0.353 nan 8.150 nan 0.000 0.448 357 R N -1.183 119.211 120.500 -0.177 0.000 2.062 357 R HA -0.079 4.258 4.340 -0.005 0.000 0.231 357 R C 2.078 178.358 176.300 -0.033 0.000 1.136 357 R CA 1.550 57.584 56.100 -0.110 0.000 0.948 357 R CB -0.457 29.794 30.300 -0.081 0.000 0.845 357 R HN 0.408 nan 8.270 nan 0.000 0.430 358 L N 0.067 121.293 121.223 0.004 0.000 2.042 358 L HA -0.200 4.137 4.340 -0.005 0.000 0.210 358 L C 2.010 178.896 176.870 0.028 0.000 1.076 358 L CA 1.772 56.617 54.840 0.008 0.000 0.749 358 L CB -0.902 41.168 42.059 0.019 0.000 0.893 358 L HN 0.263 nan 8.230 nan 0.000 0.432 359 Y N 0.145 120.375 120.300 -0.117 0.000 2.128 359 Y HA -0.252 4.295 4.550 -0.005 0.000 0.284 359 Y C 2.386 178.241 175.900 -0.074 0.000 1.154 359 Y CA 1.686 59.711 58.100 -0.126 0.000 1.149 359 Y CB -0.756 37.612 38.460 -0.153 0.000 0.976 359 Y HN 0.249 nan 8.280 nan 0.000 0.505 360 A N -0.926 121.843 122.820 -0.084 0.000 1.933 360 A HA -0.129 4.188 4.320 -0.005 0.000 0.218 360 A C 2.405 179.924 177.584 -0.109 0.000 1.175 360 A CA 1.869 53.819 52.037 -0.146 0.000 0.628 360 A CB -1.279 17.690 19.000 -0.050 0.000 0.814 360 A HN 0.318 nan 8.150 nan 0.000 0.444 361 V N 0.032 119.909 119.914 -0.063 0.000 2.407 361 V HA -0.265 3.852 4.120 -0.005 0.000 0.248 361 V C 2.516 178.596 176.094 -0.024 0.000 1.055 361 V CA 2.306 64.585 62.300 -0.035 0.000 1.049 361 V CB -0.619 31.180 31.823 -0.040 0.000 0.662 361 V HN 0.783 nan 8.190 nan 0.000 0.455 362 E N -0.251 119.914 120.200 -0.059 0.000 2.051 362 E HA -0.244 4.103 4.350 -0.005 0.000 0.192 362 E C 2.199 178.799 176.600 0.001 0.000 0.991 362 E CA 1.308 57.693 56.400 -0.024 0.000 0.799 362 E CB -0.070 29.605 29.700 -0.041 0.000 0.748 362 E HN 0.376 nan 8.360 nan 0.000 0.449 363 L N 1.348 122.480 121.223 -0.152 0.000 2.017 363 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 363 L C 2.398 179.275 176.870 0.012 0.000 1.073 363 L CA 2.039 56.793 54.840 -0.142 0.000 0.745 363 L CB -0.730 41.140 42.059 -0.315 0.000 0.894 363 L HN 0.240 nan 8.230 nan 0.000 0.432 364 E N -1.899 118.308 120.200 0.013 0.000 2.152 364 E HA -0.266 4.082 4.350 -0.005 0.000 0.192 364 E C 2.187 178.846 176.600 0.098 0.000 0.983 364 E CA 0.782 57.213 56.400 0.051 0.000 0.818 364 E CB -0.027 29.692 29.700 0.032 0.000 0.758 364 E HN 0.574 nan 8.360 nan 0.000 0.467 365 H N -0.892 118.185 119.070 0.013 0.000 2.353 365 H HA -0.184 4.369 4.556 -0.005 0.000 0.300 365 H C 1.689 177.033 175.328 0.027 0.000 1.090 365 H CA 2.131 58.187 56.048 0.014 0.000 1.327 365 H CB -0.331 29.439 29.762 0.014 0.000 1.383 365 H HN 0.309 nan 8.280 nan 0.000 0.508 366 Y N 1.059 121.352 120.300 -0.011 0.000 2.145 366 Y HA -0.173 4.374 4.550 -0.004 0.000 0.286 366 Y C 2.689 178.538 175.900 -0.086 0.000 1.145 366 Y CA 2.086 60.141 58.100 -0.074 0.000 1.148 366 Y CB -0.225 38.215 38.460 -0.034 0.000 0.981 366 Y HN 0.372 nan 8.280 nan 0.000 0.507 367 E N 0.122 120.387 120.200 0.109 0.000 2.058 367 E HA -0.291 4.056 4.350 -0.005 0.000 0.194 367 E C 2.053 178.612 176.600 -0.069 0.000 0.997 367 E CA 1.828 58.257 56.400 0.048 0.000 0.801 367 E CB -0.068 29.681 29.700 0.081 0.000 0.746 367 E HN 0.440 nan 8.360 nan 0.000 0.450 368 K N -0.173 120.176 120.400 -0.086 0.000 2.097 368 K HA -0.134 4.184 4.320 -0.005 0.000 0.205 368 K C 2.070 178.565 176.600 -0.176 0.000 1.050 368 K CA 0.744 56.968 56.287 -0.105 0.000 0.938 368 K CB -0.068 32.384 32.500 -0.080 0.000 0.718 368 K HN 0.075 nan 8.250 nan 0.000 0.442 369 L N 1.196 122.245 121.223 -0.289 0.000 2.027 369 L HA -0.128 4.209 4.340 -0.005 0.000 0.206 369 L C 1.622 178.306 176.870 -0.311 0.000 1.074 369 L CA 1.870 56.511 54.840 -0.333 0.000 0.745 369 L CB -0.237 41.539 42.059 -0.472 0.000 0.898 369 L HN 0.125 nan 8.230 nan 0.000 0.433 370 E N -1.204 118.749 120.200 -0.411 0.000 2.474 370 E HA 0.214 4.562 4.350 -0.005 0.000 0.195 370 E C 1.588 178.077 176.600 -0.186 0.000 1.039 370 E CA 0.680 56.864 56.400 -0.360 0.000 0.881 370 E CB 0.178 29.495 29.700 -0.639 0.000 0.970 370 E HN 0.425 nan 8.360 nan 0.000 0.486 371 G N 1.043 109.761 108.800 -0.137 0.000 2.212 371 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.266 371 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.266 371 G C 0.294 175.186 174.900 -0.012 0.000 0.978 371 G CA 0.703 45.767 45.100 -0.061 0.000 0.632 371 G HN 0.320 nan 8.290 nan 0.000 0.537 372 V N 0.458 120.375 119.914 0.005 0.000 3.049 372 V HA 0.792 4.910 4.120 -0.005 0.000 0.309 372 V C -2.400 173.787 176.094 0.156 0.000 1.148 372 V CA -1.823 60.523 62.300 0.077 0.000 0.990 372 V CB 2.403 34.270 31.823 0.074 0.000 1.039 372 V HN 0.031 nan 8.190 nan 0.000 0.430 373 P HA 0.274 nan 4.420 nan 0.000 0.272 373 P C -0.892 176.489 177.300 0.135 0.000 1.230 373 P CA -0.352 62.851 63.100 0.171 0.000 0.788 373 P CB 0.392 32.189 31.700 0.161 0.000 0.949 374 L N 1.770 123.007 121.223 0.023 0.000 2.461 374 L HA 0.174 4.512 4.340 -0.005 0.000 0.272 374 L C 0.940 177.737 176.870 -0.122 0.000 1.197 374 L CA 0.575 55.276 54.840 -0.231 0.000 0.836 374 L CB -0.309 41.505 42.059 -0.408 0.000 1.105 374 L HN 0.512 nan 8.230 nan 0.000 0.477 375 T N 0.240 114.699 114.554 -0.159 0.000 2.748 375 T HA 0.029 4.377 4.350 -0.005 0.000 0.304 375 T C 1.123 175.800 174.700 -0.039 0.000 1.041 375 T CA -0.042 61.995 62.100 -0.106 0.000 1.033 375 T CB 0.109 68.902 68.868 -0.125 0.000 0.995 375 T HN 0.422 nan 8.240 nan 0.000 0.536 376 F N 1.438 121.333 119.950 -0.091 0.000 2.171 376 F HA 0.074 4.598 4.527 -0.005 0.000 0.300 376 F C 2.597 178.325 175.800 -0.121 0.000 1.090 376 F CA 1.442 59.400 58.000 -0.069 0.000 1.293 376 F CB -1.041 37.931 39.000 -0.046 0.000 1.013 376 F HN 0.763 nan 8.300 nan 0.000 0.486 377 A N 0.114 122.855 122.820 -0.131 0.000 1.902 377 A HA -0.078 4.239 4.320 -0.005 0.000 0.217 377 A C 2.522 179.898 177.584 -0.347 0.000 1.181 377 A CA 1.695 53.569 52.037 -0.272 0.000 0.623 377 A CB -1.773 17.139 19.000 -0.146 0.000 0.818 377 A HN 0.480 nan 8.150 nan 0.000 0.443 378 G N -0.352 108.285 108.800 -0.271 0.000 2.418 378 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.217 378 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.217 378 G C 1.671 176.394 174.900 -0.295 0.000 1.158 378 G CA 1.108 46.040 45.100 -0.279 0.000 0.771 378 G HN 0.586 nan 8.290 nan 0.000 0.545 379 K N -0.078 120.128 120.400 -0.323 0.000 2.026 379 K HA 0.028 4.346 4.320 -0.005 0.000 0.208 379 K C 2.428 178.900 176.600 -0.214 0.000 1.048 379 K CA 0.981 57.121 56.287 -0.246 0.000 0.929 379 K CB -0.254 32.070 32.500 -0.293 0.000 0.713 379 K HN 0.317 nan 8.250 nan 0.000 0.439 380 I N 1.388 121.672 120.570 -0.476 0.000 2.163 380 I HA -0.321 3.846 4.170 -0.005 0.000 0.243 380 I C 2.281 178.174 176.117 -0.374 0.000 1.085 380 I CA 1.223 62.242 61.300 -0.468 0.000 1.347 380 I CB -0.389 37.097 38.000 -0.855 0.000 1.044 380 I HN 0.231 nan 8.210 nan 0.000 0.408 381 N N 0.944 119.398 118.700 -0.410 0.000 2.120 381 N HA -0.176 4.561 4.740 -0.005 0.000 0.188 381 N C 1.954 177.389 175.510 -0.126 0.000 1.024 381 N CA 1.365 54.259 53.050 -0.260 0.000 0.852 381 N CB 0.005 38.370 38.487 -0.204 0.000 1.003 381 N HN 0.078 nan 8.380 nan 0.000 0.424 382 R N -0.102 120.334 120.500 -0.108 0.000 2.115 382 R HA -0.070 4.268 4.340 -0.005 0.000 0.230 382 R C 1.848 178.104 176.300 -0.072 0.000 1.111 382 R CA 0.499 56.571 56.100 -0.046 0.000 0.976 382 R CB -0.916 29.382 30.300 -0.004 0.000 0.870 382 R HN 0.320 nan 8.270 nan 0.000 0.445 383 L N 0.758 121.889 121.223 -0.154 0.000 2.072 383 L HA 0.021 4.359 4.340 -0.005 0.000 0.205 383 L C 2.220 178.854 176.870 -0.392 0.000 1.079 383 L CA 1.820 56.336 54.840 -0.540 0.000 0.752 383 L CB -0.848 40.682 42.059 -0.881 0.000 0.906 383 L HN 0.100 nan 8.230 nan 0.000 0.436 384 A N -0.363 122.430 122.820 -0.045 0.000 1.933 384 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 384 A C 2.296 179.898 177.584 0.031 0.000 1.175 384 A CA 2.084 54.224 52.037 0.172 0.000 0.628 384 A CB -0.857 18.362 19.000 0.366 0.000 0.814 384 A HN 0.503 nan 8.150 nan 0.000 0.444 385 I N -1.230 119.321 120.570 -0.031 0.000 2.315 385 I HA -0.269 3.898 4.170 -0.005 0.000 0.248 385 I C 2.704 178.758 176.117 -0.105 0.000 1.117 385 I CA 1.616 62.893 61.300 -0.039 0.000 1.404 385 I CB -0.194 37.783 38.000 -0.038 0.000 1.071 385 I HN 0.436 nan 8.210 nan 0.000 0.419 386 M N 0.148 119.613 119.600 -0.226 0.000 2.117 386 M HA -0.196 4.281 4.480 -0.005 0.000 0.262 386 M C 2.286 178.358 176.300 -0.379 0.000 1.065 386 M CA 1.725 56.793 55.300 -0.386 0.000 1.114 386 M CB 0.047 32.254 32.600 -0.656 0.000 1.361 386 M HN 0.033 nan 8.290 nan 0.000 0.408 387 V N 0.201 119.925 119.914 -0.316 0.000 2.295 387 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 387 V C 2.369 178.488 176.094 0.042 0.000 1.049 387 V CA 2.170 64.429 62.300 -0.068 0.000 1.024 387 V CB -0.872 30.934 31.823 -0.029 0.000 0.648 387 V HN 0.508 nan 8.190 nan 0.000 0.447 388 R N 1.429 121.944 120.500 0.026 0.000 2.091 388 R HA -0.123 4.214 4.340 -0.005 0.000 0.238 388 R C 2.188 178.512 176.300 0.040 0.000 1.136 388 R CA 2.049 58.178 56.100 0.047 0.000 0.959 388 R CB -1.314 29.014 30.300 0.046 0.000 0.856 388 R HN 0.445 nan 8.270 nan 0.000 0.437 389 G N -0.614 108.196 108.800 0.017 0.000 2.479 389 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.220 389 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.220 389 G C 1.267 176.206 174.900 0.065 0.000 1.115 389 G CA 0.930 46.046 45.100 0.026 0.000 0.757 389 G HN 0.476 nan 8.290 nan 0.000 0.560 390 N N -0.483 118.286 118.700 0.114 0.000 2.280 390 N HA 0.090 4.827 4.740 -0.005 0.000 0.192 390 N C 1.796 177.360 175.510 0.090 0.000 1.109 390 N CA -0.243 52.895 53.050 0.148 0.000 0.855 390 N CB -0.033 38.645 38.487 0.318 0.000 0.974 390 N HN 0.132 nan 8.380 nan 0.000 0.482 391 L N 0.704 121.970 121.223 0.072 0.000 2.013 391 L HA -0.105 4.232 4.340 -0.005 0.000 0.212 391 L C 2.014 178.905 176.870 0.035 0.000 1.073 391 L CA 2.074 56.944 54.840 0.051 0.000 0.753 391 L CB -1.108 40.978 42.059 0.044 0.000 0.890 391 L HN 0.220 nan 8.230 nan 0.000 0.432 392 A N -0.873 121.965 122.820 0.031 0.000 1.902 392 A HA -0.087 4.230 4.320 -0.005 0.000 0.217 392 A C 2.433 180.026 177.584 0.016 0.000 1.181 392 A CA 1.887 53.937 52.037 0.021 0.000 0.623 392 A CB -1.144 17.867 19.000 0.019 0.000 0.818 392 A HN 0.575 nan 8.150 nan 0.000 0.443 393 A N -0.231 122.600 122.820 0.018 0.000 1.930 393 A HA 0.198 4.515 4.320 -0.005 0.000 0.217 393 A C 2.467 180.050 177.584 -0.002 0.000 1.175 393 A CA 1.925 53.966 52.037 0.007 0.000 0.627 393 A CB -0.912 18.092 19.000 0.006 0.000 0.815 393 A HN 1.032 nan 8.150 nan 0.000 0.443 394 A N -0.605 122.218 122.820 0.006 0.000 1.933 394 A HA -0.103 4.215 4.320 -0.005 0.000 0.218 394 A C 2.184 179.768 177.584 0.002 0.000 1.175 394 A CA 1.709 53.745 52.037 -0.001 0.000 0.628 394 A CB -0.521 18.488 19.000 0.016 0.000 0.814 394 A HN 0.515 nan 8.150 nan 0.000 0.444 395 M N -1.002 118.603 119.600 0.007 0.000 2.358 395 M HA -0.138 4.340 4.480 -0.005 0.000 0.264 395 M C 1.575 177.876 176.300 0.002 0.000 1.064 395 M CA 1.084 56.388 55.300 0.006 0.000 1.093 395 M CB -0.050 32.555 32.600 0.009 0.000 1.401 395 M HN 0.440 nan 8.290 nan 0.000 0.440 396 Q N -0.736 119.064 119.800 -0.001 0.000 2.204 396 Q HA 0.186 4.524 4.340 -0.005 0.000 0.209 396 Q C 0.753 176.748 176.000 -0.009 0.000 0.861 396 Q CA 0.231 56.032 55.803 -0.004 0.000 0.971 396 Q CB 0.781 29.517 28.738 -0.003 0.000 1.095 396 Q HN 0.663 nan 8.270 nan 0.000 0.486 397 G N 0.598 109.391 108.800 -0.012 0.000 2.144 397 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.218 397 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.218 397 G C 0.276 175.159 174.900 -0.029 0.000 0.988 397 G CA -0.305 44.785 45.100 -0.017 0.000 0.659 397 G HN 0.372 nan 8.290 nan 0.000 0.522 398 L N 0.587 121.789 121.223 -0.036 0.000 3.062 398 L HA 0.434 4.771 4.340 -0.005 0.000 0.255 398 L C 0.841 177.660 176.870 -0.086 0.000 1.274 398 L CA -0.635 54.168 54.840 -0.062 0.000 1.047 398 L CB 0.354 42.378 42.059 -0.059 0.000 1.402 398 L HN 0.275 nan 8.230 nan 0.000 0.550 399 L N 1.763 122.949 121.223 -0.062 0.000 2.410 399 L HA 0.467 4.804 4.340 -0.005 0.000 0.273 399 L C 0.174 176.986 176.870 -0.098 0.000 1.152 399 L CA 0.381 55.187 54.840 -0.057 0.000 0.855 399 L CB 0.817 42.864 42.059 -0.020 0.000 1.129 399 L HN 0.163 nan 8.230 nan 0.000 0.463 400 A N 6.755 129.499 122.820 -0.127 0.000 2.359 400 A HA 0.681 4.999 4.320 -0.005 0.000 0.303 400 A C -1.246 176.332 177.584 -0.009 0.000 1.066 400 A CA -0.559 51.382 52.037 -0.160 0.000 0.730 400 A CB 0.843 19.552 19.000 -0.485 0.000 1.211 400 A HN 0.699 nan 8.150 nan 0.000 0.439 401 L N 4.889 126.127 121.223 0.025 0.000 2.319 401 L HA 0.508 4.845 4.340 -0.005 0.000 0.281 401 L C -2.262 174.652 176.870 0.072 0.000 1.005 401 L CA -1.843 53.042 54.840 0.075 0.000 0.828 401 L CB 2.563 44.672 42.059 0.084 0.000 1.227 401 L HN 0.542 nan 8.230 nan 0.000 0.415 402 P HA 0.374 nan 4.420 nan 0.000 0.283 402 P C -1.432 175.931 177.300 0.106 0.000 1.271 402 P CA -0.717 62.372 63.100 -0.017 0.000 0.841 402 P CB 2.671 34.222 31.700 -0.248 0.000 1.122 403 L N 1.976 123.284 121.223 0.143 0.000 2.381 403 L HA 0.545 4.882 4.340 -0.005 0.000 0.274 403 L C -1.423 175.587 176.870 0.233 0.000 0.988 403 L CA -0.919 54.065 54.840 0.240 0.000 0.824 403 L CB 1.393 43.565 42.059 0.188 0.000 1.263 403 L HN 0.181 nan 8.230 nan 0.000 0.410 404 L N 4.953 126.375 121.223 0.332 0.000 2.329 404 L HA 0.962 5.299 4.340 -0.005 0.000 0.279 404 L C -0.742 176.321 176.870 0.321 0.000 1.014 404 L CA -0.073 54.957 54.840 0.318 0.000 0.814 404 L CB 1.612 43.900 42.059 0.382 0.000 1.257 404 L HN 0.800 nan 8.230 nan 0.000 0.424 405 A N 3.012 126.017 122.820 0.308 0.000 2.393 405 A HA 0.965 5.282 4.320 -0.005 0.000 0.306 405 A C -0.470 177.294 177.584 0.301 0.000 1.050 405 A CA 0.140 52.339 52.037 0.270 0.000 0.724 405 A CB 1.516 20.644 19.000 0.212 0.000 1.248 405 A HN 1.025 nan 8.150 nan 0.000 0.424 406 G N -0.634 108.295 108.800 0.214 0.000 2.608 406 G HA2 0.528 4.485 3.960 -0.005 0.000 0.291 406 G HA3 0.528 4.485 3.960 -0.005 0.000 0.291 406 G C -2.182 172.729 174.900 0.018 0.000 1.425 406 G CA -0.434 44.779 45.100 0.189 0.000 0.787 406 G HN 1.067 nan 8.290 nan 0.000 0.484 407 Y N 0.915 121.203 120.300 -0.021 0.000 2.331 407 Y HA 0.530 5.078 4.550 -0.004 0.000 0.334 407 Y C -0.896 174.899 175.900 -0.176 0.000 0.960 407 Y CA -0.918 57.136 58.100 -0.077 0.000 1.130 407 Y CB 2.126 40.648 38.460 0.105 0.000 1.164 407 Y HN 0.441 nan 8.280 nan 0.000 0.458 408 D N 6.850 126.887 120.400 -0.604 0.000 2.393 408 D HA 0.075 4.712 4.640 -0.005 0.000 0.232 408 D C 1.325 177.385 176.300 -0.400 0.000 1.192 408 D CA -0.118 53.633 54.000 -0.415 0.000 0.882 408 D CB 0.347 40.895 40.800 -0.421 0.000 1.038 408 D HN 0.734 nan 8.370 nan 0.000 0.499 409 I N 0.977 121.377 120.570 -0.283 0.000 2.567 409 I HA -0.171 3.996 4.170 -0.005 0.000 0.257 409 I C 0.501 176.388 176.117 -0.383 0.000 1.184 409 I CA 1.083 62.181 61.300 -0.335 0.000 1.451 409 I CB -0.332 37.337 38.000 -0.551 0.000 1.089 409 I HN 0.233 nan 8.210 nan 0.000 0.441 410 H N 1.472 120.453 119.070 -0.148 0.000 2.529 410 H HA 0.529 5.082 4.556 -0.005 0.000 0.277 410 H C 1.214 176.476 175.328 -0.110 0.000 1.004 410 H CA 0.193 56.182 56.048 -0.097 0.000 1.167 410 H CB 0.019 29.746 29.762 -0.058 0.000 1.445 410 H HN 0.460 nan 8.280 nan 0.000 0.554 411 A N 0.572 123.331 122.820 -0.103 0.000 2.406 411 A HA 0.197 4.514 4.320 -0.005 0.000 0.243 411 A C 1.684 179.211 177.584 -0.094 0.000 1.082 411 A CA 0.286 52.249 52.037 -0.124 0.000 0.786 411 A CB 0.267 19.123 19.000 -0.240 0.000 1.029 411 A HN 0.485 nan 8.150 nan 0.000 0.495 412 S N 0.154 115.812 115.700 -0.071 0.000 2.338 412 S HA -0.097 4.370 4.470 -0.005 0.000 0.218 412 S C 0.616 175.182 174.600 -0.057 0.000 1.032 412 S CA 1.293 59.464 58.200 -0.049 0.000 0.999 412 S CB -0.377 62.802 63.200 -0.035 0.000 0.905 412 S HN 0.791 nan 8.310 nan 0.000 0.439 413 D N 3.254 123.613 120.400 -0.070 0.000 2.428 413 D HA 0.365 5.003 4.640 -0.005 0.000 0.221 413 D C -1.880 174.367 176.300 -0.089 0.000 1.123 413 D CA -2.712 51.251 54.000 -0.062 0.000 0.869 413 D CB 1.543 42.314 40.800 -0.048 0.000 1.032 413 D HN 0.063 nan 8.370 nan 0.000 0.506 414 P HA -0.178 nan 4.420 nan 0.000 0.223 414 P C 1.121 178.424 177.300 0.005 0.000 1.144 414 P CA 0.879 63.961 63.100 -0.030 0.000 0.783 414 P CB 0.208 31.948 31.700 0.066 0.000 0.771 415 Q N 0.777 120.571 119.800 -0.010 0.000 2.311 415 Q HA -0.045 4.292 4.340 -0.005 0.000 0.203 415 Q C 1.039 177.016 176.000 -0.039 0.000 0.954 415 Q CA 1.365 57.169 55.803 0.002 0.000 0.885 415 Q CB -0.039 28.703 28.738 0.007 0.000 0.963 415 Q HN 0.296 nan 8.270 nan 0.000 0.471 416 S N -1.845 113.804 115.700 -0.086 0.000 2.741 416 S HA 0.454 4.921 4.470 -0.005 0.000 0.247 416 S C 0.937 175.405 174.600 -0.221 0.000 1.050 416 S CA -0.013 58.118 58.200 -0.116 0.000 1.025 416 S CB 1.159 64.314 63.200 -0.075 0.000 0.897 416 S HN 0.344 nan 8.310 nan 0.000 0.508 417 A N 1.170 123.770 122.820 -0.366 0.000 2.248 417 A HA 0.470 4.788 4.320 -0.005 0.000 0.210 417 A C 1.326 178.527 177.584 -0.639 0.000 1.174 417 A CA 0.389 52.037 52.037 -0.648 0.000 0.750 417 A CB -0.960 17.318 19.000 -1.205 0.000 0.780 417 A HN 0.740 nan 8.150 nan 0.000 0.478 418 G N -0.007 108.571 108.800 -0.370 0.000 2.442 418 G HA2 0.460 4.418 3.960 -0.005 0.000 0.249 418 G HA3 0.460 4.418 3.960 -0.005 0.000 0.249 418 G C -0.110 174.652 174.900 -0.231 0.000 1.263 418 G CA -0.433 44.533 45.100 -0.222 0.000 0.846 418 G HN 0.259 nan 8.290 nan 0.000 0.555 419 R N 1.205 121.569 120.500 -0.226 0.000 2.628 419 R HA 0.482 4.819 4.340 -0.005 0.000 0.288 419 R C -1.009 175.301 176.300 0.017 0.000 0.980 419 R CA -0.742 55.237 56.100 -0.202 0.000 0.891 419 R CB 2.268 32.183 30.300 -0.642 0.000 1.188 419 R HN 0.473 nan 8.270 nan 0.000 0.450 420 I N 2.378 122.995 120.570 0.079 0.000 2.478 420 I HA 0.349 4.517 4.170 -0.005 0.000 0.287 420 I C -0.654 175.552 176.117 0.149 0.000 1.042 420 I CA -0.995 60.386 61.300 0.135 0.000 1.067 420 I CB 2.370 40.422 38.000 0.087 0.000 1.233 420 I HN 0.098 nan 8.210 nan 0.000 0.431 421 V N 4.706 124.740 119.914 0.201 0.000 2.487 421 V HA 0.486 4.603 4.120 -0.005 0.000 0.298 421 V C 0.117 176.262 176.094 0.085 0.000 1.028 421 V CA -0.572 61.791 62.300 0.105 0.000 0.860 421 V CB 1.821 33.684 31.823 0.065 0.000 0.991 421 V HN 0.839 nan 8.190 nan 0.000 0.427 422 S N 3.929 119.605 115.700 -0.040 0.000 2.651 422 S HA 0.884 5.351 4.470 -0.005 0.000 0.291 422 S C -1.015 173.498 174.600 -0.145 0.000 1.141 422 S CA -0.567 57.667 58.200 0.057 0.000 1.027 422 S CB 1.548 64.785 63.200 0.063 0.000 1.043 422 S HN 0.375 nan 8.310 nan 0.000 0.530 423 F N 0.468 120.471 119.950 0.088 0.000 2.588 423 F HA 0.468 4.993 4.527 -0.004 0.000 0.310 423 F C -0.187 175.649 175.800 0.059 0.000 1.082 423 F CA -0.880 57.174 58.000 0.090 0.000 0.929 423 F CB 1.927 40.973 39.000 0.077 0.000 1.254 423 F HN 0.757 nan 8.300 nan 0.000 0.455 424 D N 0.911 121.445 120.400 0.222 0.000 2.440 424 D HA 0.496 5.133 4.640 -0.005 0.000 0.258 424 D C 0.779 177.163 176.300 0.141 0.000 1.092 424 D CA -0.642 53.437 54.000 0.133 0.000 1.016 424 D CB 1.104 41.939 40.800 0.059 0.000 1.141 424 D HN 0.540 nan 8.370 nan 0.000 0.552 425 A N 0.020 122.896 122.820 0.094 0.000 2.076 425 A HA 0.060 4.377 4.320 -0.005 0.000 0.220 425 A C 1.951 179.586 177.584 0.084 0.000 1.160 425 A CA 1.886 53.974 52.037 0.085 0.000 0.653 425 A CB -1.121 17.912 19.000 0.055 0.000 0.801 425 A HN 0.701 nan 8.150 nan 0.000 0.455 426 A N -2.213 120.652 122.820 0.076 0.000 2.275 426 A HA 0.439 4.756 4.320 -0.005 0.000 0.212 426 A C 1.710 179.351 177.584 0.094 0.000 1.201 426 A CA 1.103 53.180 52.037 0.067 0.000 0.843 426 A CB -0.682 18.341 19.000 0.039 0.000 0.873 426 A HN 1.816 nan 8.150 nan 0.000 0.492 427 G N -1.671 107.217 108.800 0.147 0.000 2.176 427 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.232 427 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.232 427 G C 0.702 175.769 174.900 0.278 0.000 0.986 427 G CA 0.081 45.317 45.100 0.227 0.000 0.643 427 G HN 1.419 nan 8.290 nan 0.000 0.522 428 G N 0.906 109.788 108.800 0.137 0.000 2.343 428 G HA2 0.441 4.399 3.960 -0.005 0.000 0.254 428 G HA3 0.441 4.399 3.960 -0.005 0.000 0.254 428 G C 0.621 175.508 174.900 -0.022 0.000 1.277 428 G CA 0.376 45.469 45.100 -0.012 0.000 0.909 428 G HN 0.947 nan 8.290 nan 0.000 0.502 429 W N 2.007 123.188 121.300 -0.199 0.000 2.647 429 W HA 0.673 5.331 4.660 -0.002 0.000 0.353 429 W C -0.922 175.399 176.519 -0.331 0.000 1.080 429 W CA -1.697 55.347 57.345 -0.502 0.000 1.208 429 W CB 1.315 30.322 29.460 -0.756 0.000 1.396 429 W HN 0.450 nan 8.180 nan 0.000 0.573 430 N N 1.195 119.829 118.700 -0.110 0.000 2.397 430 N HA 0.372 5.109 4.740 -0.005 0.000 0.291 430 N C -1.762 173.781 175.510 0.056 0.000 1.065 430 N CA -0.539 52.467 53.050 -0.073 0.000 0.884 430 N CB 1.887 40.294 38.487 -0.133 0.000 1.551 430 N HN 0.450 nan 8.380 nan 0.000 0.487 431 I N 2.029 122.690 120.570 0.153 0.000 2.363 431 I HA 0.111 4.278 4.170 -0.005 0.000 0.292 431 I C 0.423 176.564 176.117 0.039 0.000 1.075 431 I CA -0.356 61.026 61.300 0.136 0.000 1.333 431 I CB 0.566 38.683 38.000 0.195 0.000 1.415 431 I HN 0.562 nan 8.210 nan 0.000 0.502 432 E N 6.288 126.495 120.200 0.012 0.000 2.366 432 E HA -0.013 4.334 4.350 -0.005 0.000 0.266 432 E C 0.361 176.926 176.600 -0.059 0.000 1.015 432 E CA 0.478 56.849 56.400 -0.048 0.000 0.906 432 E CB 0.638 30.297 29.700 -0.068 0.000 0.979 432 E HN 0.355 nan 8.360 nan 0.000 0.443 433 E N 3.521 123.671 120.200 -0.084 0.000 2.473 433 E HA 0.031 4.378 4.350 -0.005 0.000 0.204 433 E C 0.162 176.700 176.600 -0.104 0.000 0.994 433 E CA 0.208 56.565 56.400 -0.071 0.000 0.945 433 E CB 0.424 30.093 29.700 -0.051 0.000 0.990 433 E HN 0.628 nan 8.360 nan 0.000 0.493 434 E N 0.014 120.097 120.200 -0.195 0.000 2.465 434 E HA 0.137 4.485 4.350 -0.005 0.000 0.191 434 E C 0.831 177.190 176.600 -0.402 0.000 1.053 434 E CA 0.326 56.564 56.400 -0.271 0.000 0.869 434 E CB 0.445 29.932 29.700 -0.356 0.000 0.977 434 E HN 0.306 nan 8.360 nan 0.000 0.483 435 G N 1.053 109.673 108.800 -0.300 0.000 2.258 435 G HA2 -0.287 3.671 3.960 -0.005 0.000 0.233 435 G HA3 -0.287 3.671 3.960 -0.005 0.000 0.233 435 G C -0.097 174.635 174.900 -0.280 0.000 1.006 435 G CA 0.432 45.360 45.100 -0.286 0.000 0.620 435 G HN 0.333 nan 8.290 nan 0.000 0.511 436 Y N -1.592 118.527 120.300 -0.302 0.000 2.670 436 Y HA 0.885 5.433 4.550 -0.004 0.000 0.334 436 Y C -0.646 175.206 175.900 -0.080 0.000 1.185 436 Y CA -1.177 56.821 58.100 -0.171 0.000 1.053 436 Y CB 1.076 39.399 38.460 -0.227 0.000 1.298 436 Y HN 0.468 nan 8.280 nan 0.000 0.459 437 Q N 1.244 121.164 119.800 0.199 0.000 2.633 437 Q HA 0.867 5.205 4.340 -0.005 0.000 0.289 437 Q C -2.069 174.034 176.000 0.171 0.000 0.940 437 Q CA -0.134 55.751 55.803 0.137 0.000 0.785 437 Q CB 2.469 31.244 28.738 0.062 0.000 1.467 437 Q HN 1.408 nan 8.270 nan 0.000 0.401 438 A N 0.562 123.463 122.820 0.136 0.000 2.606 438 A HA 0.869 5.187 4.320 -0.005 0.000 0.293 438 A C -1.707 175.936 177.584 0.099 0.000 1.082 438 A CA -0.215 51.894 52.037 0.120 0.000 0.685 438 A CB 1.836 20.904 19.000 0.115 0.000 1.284 438 A HN 0.813 nan 8.150 nan 0.000 0.408 439 V N 0.198 120.170 119.914 0.097 0.000 2.925 439 V HA 0.907 5.024 4.120 -0.005 0.000 0.311 439 V C 0.216 176.354 176.094 0.073 0.000 1.104 439 V CA 1.118 63.469 62.300 0.086 0.000 0.954 439 V CB 1.839 33.725 31.823 0.105 0.000 1.022 439 V HN 2.872 nan 8.190 nan 0.000 0.427 440 G N 3.302 112.137 108.800 0.058 0.000 2.408 440 G HA2 0.013 3.971 3.960 -0.005 0.000 0.682 440 G HA3 0.013 3.971 3.960 -0.005 0.000 0.682 440 G C 0.562 175.489 174.900 0.046 0.000 1.303 440 G CA 0.350 45.481 45.100 0.052 0.000 0.966 440 G HN 2.003 nan 8.290 nan 0.000 0.560 441 S N -1.263 114.467 115.700 0.050 0.000 2.465 441 S HA 0.158 4.625 4.470 -0.005 0.000 0.241 441 S C 1.987 176.647 174.600 0.100 0.000 1.000 441 S CA 1.945 60.180 58.200 0.058 0.000 0.964 441 S CB 0.050 63.286 63.200 0.060 0.000 0.763 441 S HN 2.138 nan 8.310 nan 0.000 0.512 442 G N 0.979 109.853 108.800 0.122 0.000 3.324 442 G HA2 0.223 4.181 3.960 -0.005 0.000 0.251 442 G HA3 0.223 4.181 3.960 -0.005 0.000 0.251 442 G C 1.229 176.217 174.900 0.147 0.000 1.072 442 G CA 0.357 45.596 45.100 0.231 0.000 0.787 442 G HN 0.621 nan 8.290 nan 0.000 0.537 443 S N 0.649 116.383 115.700 0.056 0.000 2.387 443 S HA -0.138 4.329 4.470 -0.005 0.000 0.230 443 S C 2.220 176.807 174.600 -0.022 0.000 1.035 443 S CA 1.047 59.269 58.200 0.036 0.000 1.014 443 S CB -0.277 62.944 63.200 0.035 0.000 0.836 443 S HN 0.099 nan 8.310 nan 0.000 0.466 444 L N 0.348 121.473 121.223 -0.163 0.000 2.046 444 L HA 0.121 4.458 4.340 -0.005 0.000 0.208 444 L C 2.337 179.075 176.870 -0.220 0.000 1.077 444 L CA 1.601 56.287 54.840 -0.257 0.000 0.747 444 L CB -1.030 40.753 42.059 -0.460 0.000 0.896 444 L HN 0.292 nan 8.230 nan 0.000 0.432 445 F N -0.836 119.129 119.950 0.024 0.000 2.186 445 F HA -0.125 4.400 4.527 -0.004 0.000 0.299 445 F C 2.449 178.260 175.800 0.017 0.000 1.090 445 F CA 0.941 58.951 58.000 0.017 0.000 1.307 445 F CB -1.349 37.655 39.000 0.006 0.000 1.019 445 F HN 0.057 nan 8.300 nan 0.000 0.489 446 A N 0.049 122.984 122.820 0.192 0.000 1.898 446 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 446 A C 2.251 179.865 177.584 0.050 0.000 1.181 446 A CA 1.527 53.633 52.037 0.115 0.000 0.620 446 A CB -0.599 18.465 19.000 0.107 0.000 0.819 446 A HN 0.309 nan 8.150 nan 0.000 0.442 447 K N -0.200 120.238 120.400 0.063 0.000 2.097 447 K HA -0.044 4.273 4.320 -0.005 0.000 0.205 447 K C 2.247 178.870 176.600 0.038 0.000 1.050 447 K CA 1.389 57.725 56.287 0.081 0.000 0.938 447 K CB -0.133 32.462 32.500 0.159 0.000 0.718 447 K HN 0.415 nan 8.250 nan 0.000 0.442 448 S N 0.354 116.083 115.700 0.050 0.000 2.428 448 S HA -0.107 4.361 4.470 -0.005 0.000 0.230 448 S C 1.950 176.567 174.600 0.028 0.000 1.014 448 S CA 1.111 59.342 58.200 0.052 0.000 0.957 448 S CB -0.047 63.196 63.200 0.071 0.000 0.784 448 S HN 0.298 nan 8.310 nan 0.000 0.499 449 S N 1.450 117.165 115.700 0.025 0.000 2.357 449 S HA 0.025 4.492 4.470 -0.005 0.000 0.221 449 S C 1.929 176.484 174.600 -0.074 0.000 1.031 449 S CA 0.911 59.118 58.200 0.012 0.000 0.982 449 S CB -0.313 62.915 63.200 0.048 0.000 0.853 449 S HN 0.427 nan 8.310 nan 0.000 0.458 450 M N 1.165 120.643 119.600 -0.203 0.000 2.149 450 M HA -0.109 4.369 4.480 -0.005 0.000 0.261 450 M C 2.376 178.382 176.300 -0.490 0.000 1.064 450 M CA 1.513 56.548 55.300 -0.441 0.000 1.102 450 M CB -0.419 31.662 32.600 -0.865 0.000 1.369 450 M HN 0.327 nan 8.290 nan 0.000 0.408 451 K N 0.618 120.797 120.400 -0.368 0.000 2.113 451 K HA -0.188 4.129 4.320 -0.005 0.000 0.208 451 K C 1.716 178.341 176.600 0.041 0.000 1.047 451 K CA 1.283 57.554 56.287 -0.027 0.000 0.928 451 K CB 0.122 32.694 32.500 0.119 0.000 0.716 451 K HN 0.212 nan 8.250 nan 0.000 0.446 452 K N 0.169 120.576 120.400 0.011 0.000 2.314 452 K HA 0.039 4.356 4.320 -0.005 0.000 0.198 452 K C 1.807 178.429 176.600 0.037 0.000 1.045 452 K CA 0.481 56.790 56.287 0.037 0.000 0.988 452 K CB 0.327 32.847 32.500 0.033 0.000 0.783 452 K HN 0.249 nan 8.250 nan 0.000 0.484 453 L N -0.506 120.728 121.223 0.019 0.000 2.585 453 L HA 0.075 4.412 4.340 -0.005 0.000 0.226 453 L C 1.876 178.788 176.870 0.070 0.000 1.113 453 L CA -0.018 54.840 54.840 0.029 0.000 0.876 453 L CB -0.197 41.868 42.059 0.010 0.000 1.072 453 L HN -0.007 nan 8.230 nan 0.000 0.468 454 Y N 1.550 121.826 120.300 -0.040 0.000 2.274 454 Y HA -0.271 4.276 4.550 -0.005 0.000 0.290 454 Y C 2.862 178.797 175.900 0.057 0.000 1.145 454 Y CA 1.410 59.524 58.100 0.023 0.000 1.203 454 Y CB -0.083 38.434 38.460 0.094 0.000 0.984 454 Y HN 0.273 nan 8.280 nan 0.000 0.533 455 S N -0.704 115.002 115.700 0.010 0.000 2.469 455 S HA -0.213 4.254 4.470 -0.005 0.000 0.238 455 S C 1.542 176.087 174.600 -0.091 0.000 0.998 455 S CA 1.247 59.415 58.200 -0.054 0.000 0.957 455 S CB -0.491 62.720 63.200 0.018 0.000 0.764 455 S HN 0.672 nan 8.310 nan 0.000 0.514 456 Q N 0.571 120.328 119.800 -0.073 0.000 2.451 456 Q HA 0.199 4.536 4.340 -0.005 0.000 0.206 456 Q C -0.292 175.654 176.000 -0.091 0.000 0.947 456 Q CA 0.165 55.931 55.803 -0.062 0.000 0.937 456 Q CB 0.117 28.836 28.738 -0.032 0.000 1.025 456 Q HN 0.424 nan 8.270 nan 0.000 0.511 457 V N 2.066 121.880 119.914 -0.166 0.000 2.405 457 V HA 0.028 4.145 4.120 -0.005 0.000 0.264 457 V C 1.073 177.093 176.094 -0.123 0.000 1.048 457 V CA 0.747 62.959 62.300 -0.147 0.000 0.966 457 V CB 0.873 32.581 31.823 -0.191 0.000 1.015 457 V HN 0.327 nan 8.190 nan 0.000 0.477 458 T N -0.106 114.414 114.554 -0.057 0.000 3.043 458 T HA 0.346 4.693 4.350 -0.005 0.000 0.272 458 T C -0.028 174.684 174.700 0.020 0.000 0.990 458 T CA 0.367 62.454 62.100 -0.022 0.000 0.897 458 T CB -0.016 68.835 68.868 -0.028 0.000 1.111 458 T HN 0.784 nan 8.240 nan 0.000 0.529 459 D N -2.050 118.350 120.400 0.000 0.000 2.808 459 D HA 0.406 5.043 4.640 -0.005 0.000 0.294 459 D C 1.233 177.305 176.300 -0.379 0.000 1.278 459 D CA -0.408 53.570 54.000 -0.038 0.000 0.756 459 D CB 0.151 40.924 40.800 -0.046 0.000 1.271 459 D HN -0.060 nan 8.370 nan 0.000 0.425 460 G N -0.222 108.100 108.800 -0.797 0.000 2.529 460 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.219 460 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.219 460 G C 1.051 175.671 174.900 -0.468 0.000 1.177 460 G CA 1.629 46.066 45.100 -1.105 0.000 0.773 460 G HN 0.660 nan 8.290 nan 0.000 0.573 461 D N 0.082 120.322 120.400 -0.268 0.000 2.144 461 D HA -0.104 4.534 4.640 -0.005 0.000 0.200 461 D C 2.844 179.067 176.300 -0.128 0.000 0.978 461 D CA 1.573 55.476 54.000 -0.162 0.000 0.833 461 D CB -0.032 40.701 40.800 -0.112 0.000 0.961 461 D HN 0.408 nan 8.370 nan 0.000 0.470 462 S N -1.329 114.296 115.700 -0.124 0.000 2.453 462 S HA 0.027 4.494 4.470 -0.005 0.000 0.231 462 S C 2.126 176.690 174.600 -0.061 0.000 1.005 462 S CA 0.705 58.856 58.200 -0.080 0.000 0.949 462 S CB -0.239 62.920 63.200 -0.068 0.000 0.774 462 S HN 0.268 nan 8.310 nan 0.000 0.510 463 G N 1.924 110.667 108.800 -0.094 0.000 2.396 463 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.214 463 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.214 463 G C 1.304 176.213 174.900 0.014 0.000 1.166 463 G CA 0.706 45.806 45.100 -0.000 0.000 0.793 463 G HN 0.446 nan 8.290 nan 0.000 0.533 464 L N 0.822 122.015 121.223 -0.050 0.000 2.042 464 L HA 0.054 4.391 4.340 -0.005 0.000 0.210 464 L C 2.639 179.505 176.870 -0.008 0.000 1.076 464 L CA 2.146 56.974 54.840 -0.021 0.000 0.749 464 L CB -0.575 41.449 42.059 -0.059 0.000 0.893 464 L HN 0.226 nan 8.230 nan 0.000 0.432 465 R N -1.074 119.410 120.500 -0.027 0.000 2.081 465 R HA -0.116 4.222 4.340 -0.005 0.000 0.235 465 R C 2.062 178.363 176.300 0.001 0.000 1.131 465 R CA 1.770 57.857 56.100 -0.022 0.000 0.960 465 R CB -0.240 30.037 30.300 -0.038 0.000 0.856 465 R HN 0.374 nan 8.270 nan 0.000 0.436 466 V N 1.002 120.926 119.914 0.017 0.000 2.427 466 V HA -0.186 3.931 4.120 -0.005 0.000 0.248 466 V C 2.483 178.608 176.094 0.051 0.000 1.051 466 V CA 1.762 64.083 62.300 0.035 0.000 1.048 466 V CB -0.566 31.294 31.823 0.062 0.000 0.666 466 V HN 0.518 nan 8.190 nan 0.000 0.456 467 A N -0.042 122.818 122.820 0.066 0.000 1.883 467 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 467 A C 2.384 180.015 177.584 0.077 0.000 1.186 467 A CA 2.250 54.335 52.037 0.079 0.000 0.624 467 A CB -0.764 18.290 19.000 0.090 0.000 0.822 467 A HN 0.336 nan 8.150 nan 0.000 0.444 468 V N -0.060 119.894 119.914 0.066 0.000 2.407 468 V HA -0.258 3.860 4.120 -0.005 0.000 0.248 468 V C 2.496 178.653 176.094 0.105 0.000 1.055 468 V CA 2.317 64.666 62.300 0.082 0.000 1.049 468 V CB -0.713 31.142 31.823 0.054 0.000 0.662 468 V HN 0.780 nan 8.190 nan 0.000 0.455 469 E N 0.115 120.357 120.200 0.071 0.000 2.150 469 E HA -0.166 4.181 4.350 -0.005 0.000 0.193 469 E C 2.226 178.908 176.600 0.137 0.000 0.985 469 E CA 1.088 57.540 56.400 0.087 0.000 0.814 469 E CB -0.185 29.532 29.700 0.029 0.000 0.752 469 E HN 0.578 nan 8.360 nan 0.000 0.466 470 A N 0.979 123.856 122.820 0.095 0.000 1.902 470 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 470 A C 2.159 179.811 177.584 0.113 0.000 1.181 470 A CA 1.038 53.127 52.037 0.086 0.000 0.623 470 A CB -0.636 18.394 19.000 0.050 0.000 0.818 470 A HN 0.308 nan 8.150 nan 0.000 0.443 471 L N -2.186 119.109 121.223 0.120 0.000 2.131 471 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 471 L C 2.583 179.524 176.870 0.119 0.000 1.092 471 L CA 1.691 56.599 54.840 0.113 0.000 0.759 471 L CB -0.579 41.548 42.059 0.113 0.000 0.903 471 L HN 0.610 nan 8.230 nan 0.000 0.435 472 Y N 0.958 121.280 120.300 0.036 0.000 2.200 472 Y HA -0.266 4.281 4.550 -0.005 0.000 0.290 472 Y C 2.380 178.284 175.900 0.006 0.000 1.137 472 Y CA 1.666 59.779 58.100 0.023 0.000 1.163 472 Y CB -0.087 38.389 38.460 0.026 0.000 0.988 472 Y HN 0.192 nan 8.280 nan 0.000 0.518 473 D N -0.066 120.410 120.400 0.128 0.000 2.144 473 D HA -0.152 4.486 4.640 -0.005 0.000 0.200 473 D C 2.232 178.502 176.300 -0.049 0.000 0.978 473 D CA 1.257 55.275 54.000 0.031 0.000 0.833 473 D CB -0.330 40.531 40.800 0.102 0.000 0.961 473 D HN 0.490 nan 8.370 nan 0.000 0.470 474 A N 1.291 124.128 122.820 0.028 0.000 1.877 474 A HA -0.081 4.237 4.320 -0.005 0.000 0.216 474 A C 2.340 179.880 177.584 -0.073 0.000 1.186 474 A CA 2.165 54.242 52.037 0.066 0.000 0.620 474 A CB -0.656 18.418 19.000 0.122 0.000 0.822 474 A HN 0.236 nan 8.150 nan 0.000 0.443 475 A N -0.553 122.194 122.820 -0.122 0.000 2.015 475 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 475 A C 1.803 179.228 177.584 -0.266 0.000 1.163 475 A CA 1.979 53.910 52.037 -0.177 0.000 0.646 475 A CB -0.564 18.323 19.000 -0.189 0.000 0.806 475 A HN 0.476 nan 8.150 nan 0.000 0.448 476 D N -0.349 119.842 120.400 -0.348 0.000 2.219 476 D HA -0.094 4.543 4.640 -0.005 0.000 0.205 476 D C 0.876 176.971 176.300 -0.341 0.000 0.970 476 D CA 1.233 55.024 54.000 -0.347 0.000 0.851 476 D CB -0.004 40.598 40.800 -0.331 0.000 0.943 476 D HN 0.405 nan 8.370 nan 0.000 0.488 477 D N -0.950 119.159 120.400 -0.485 0.000 2.449 477 D HA 0.036 4.674 4.640 -0.005 0.000 0.210 477 D C -0.407 175.547 176.300 -0.577 0.000 1.094 477 D CA 0.048 53.596 54.000 -0.754 0.000 0.846 477 D CB 0.651 40.456 40.800 -1.658 0.000 1.003 477 D HN 0.161 nan 8.370 nan 0.000 0.504 478 D N 0.087 120.306 120.400 -0.301 0.000 2.462 478 D HA 0.065 4.703 4.640 -0.005 0.000 0.245 478 D C 1.247 177.516 176.300 -0.053 0.000 1.122 478 D CA -0.392 53.574 54.000 -0.055 0.000 0.864 478 D CB 1.391 42.272 40.800 0.135 0.000 1.098 478 D HN -0.192 nan 8.370 nan 0.000 0.541 479 S N 2.594 118.268 115.700 -0.044 0.000 2.440 479 S HA -0.170 4.297 4.470 -0.005 0.000 0.238 479 S C 1.806 176.392 174.600 -0.023 0.000 1.010 479 S CA 0.775 58.950 58.200 -0.042 0.000 0.972 479 S CB -0.184 62.996 63.200 -0.033 0.000 0.774 479 S HN 0.451 nan 8.310 nan 0.000 0.501 480 A N 0.611 123.431 122.820 0.000 0.000 2.238 480 A HA 0.318 4.635 4.320 -0.005 0.000 0.208 480 A C 0.944 178.532 177.584 0.006 0.000 1.177 480 A CA 0.353 52.394 52.037 0.007 0.000 0.804 480 A CB -0.297 18.716 19.000 0.022 0.000 0.823 480 A HN 0.450 nan 8.150 nan 0.000 0.482 481 T N 0.430 114.984 114.554 -0.001 0.000 2.794 481 T HA 0.516 4.863 4.350 -0.005 0.000 0.280 481 T C 0.325 175.007 174.700 -0.030 0.000 0.987 481 T CA -0.007 62.092 62.100 -0.002 0.000 0.993 481 T CB 1.504 70.383 68.868 0.018 0.000 0.939 481 T HN 0.310 nan 8.240 nan 0.000 0.449 482 G N 1.822 110.607 108.800 -0.025 0.000 2.339 482 G HA2 0.529 4.487 3.960 -0.005 0.000 0.287 482 G HA3 0.529 4.487 3.960 -0.005 0.000 0.287 482 G C 0.514 175.386 174.900 -0.046 0.000 1.163 482 G CA -0.562 44.513 45.100 -0.042 0.000 0.872 482 G HN 0.856 nan 8.290 nan 0.000 0.464 483 G N 1.939 110.694 108.800 -0.075 0.000 2.588 483 G HA2 0.536 4.493 3.960 -0.005 0.000 0.281 483 G HA3 0.536 4.493 3.960 -0.005 0.000 0.281 483 G C -2.391 172.492 174.900 -0.030 0.000 1.236 483 G CA -1.024 44.037 45.100 -0.065 0.000 0.969 483 G HN 0.521 nan 8.290 nan 0.000 0.504 484 P HA 0.122 nan 4.420 nan 0.000 0.267 484 P C -0.787 176.390 177.300 -0.204 0.000 1.205 484 P CA 0.015 63.077 63.100 -0.064 0.000 0.765 484 P CB 0.801 32.615 31.700 0.190 0.000 0.828 485 D N 3.560 123.706 120.400 -0.424 0.000 2.467 485 D HA 0.083 4.720 4.640 -0.005 0.000 0.220 485 D C 0.704 176.788 176.300 -0.359 0.000 1.103 485 D CA -0.316 53.503 54.000 -0.302 0.000 0.886 485 D CB 0.496 41.152 40.800 -0.241 0.000 1.025 485 D HN -0.013 nan 8.370 nan 0.000 0.514 486 L N 3.819 124.934 121.223 -0.180 0.000 2.141 486 L HA -0.093 4.245 4.340 -0.005 0.000 0.209 486 L C 2.449 179.295 176.870 -0.040 0.000 1.094 486 L CA 0.854 55.655 54.840 -0.065 0.000 0.763 486 L CB -0.617 41.461 42.059 0.031 0.000 0.908 486 L HN 0.333 nan 8.230 nan 0.000 0.437 487 V N -0.468 119.416 119.914 -0.051 0.000 2.343 487 V HA -0.255 3.862 4.120 -0.005 0.000 0.247 487 V C 2.396 178.468 176.094 -0.037 0.000 1.051 487 V CA 1.703 63.984 62.300 -0.032 0.000 1.036 487 V CB -0.450 31.354 31.823 -0.032 0.000 0.654 487 V HN 0.425 nan 8.190 nan 0.000 0.451 488 R N -0.417 120.039 120.500 -0.072 0.000 2.312 488 R HA 0.272 4.609 4.340 -0.005 0.000 0.205 488 R C 1.464 177.726 176.300 -0.064 0.000 0.904 488 R CA 0.625 56.688 56.100 -0.062 0.000 1.052 488 R CB 0.329 30.586 30.300 -0.071 0.000 1.014 488 R HN 0.558 nan 8.270 nan 0.000 0.503 489 G N 2.082 110.818 108.800 -0.108 0.000 2.246 489 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.273 489 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.273 489 G C -0.023 174.794 174.900 -0.139 0.000 1.055 489 G CA -0.020 45.061 45.100 -0.032 0.000 0.851 489 G HN 0.240 nan 8.290 nan 0.000 0.500 490 I N -0.378 119.932 120.570 -0.433 0.000 2.354 490 I HA 0.704 4.872 4.170 -0.005 0.000 0.292 490 I C 0.089 175.836 176.117 -0.617 0.000 0.989 490 I CA -0.890 60.227 61.300 -0.305 0.000 1.188 490 I CB 1.045 38.940 38.000 -0.175 0.000 1.342 490 I HN -0.008 nan 8.210 nan 0.000 0.457 491 F N 5.326 125.282 119.950 0.011 0.000 2.640 491 F HA 0.567 5.091 4.527 -0.005 0.000 0.324 491 F C -2.314 173.495 175.800 0.014 0.000 1.077 491 F CA -2.437 55.574 58.000 0.018 0.000 0.965 491 F CB 1.012 40.021 39.000 0.016 0.000 1.351 491 F HN 0.187 nan 8.300 nan 0.000 0.487 492 P HA 0.127 nan 4.420 nan 0.000 0.268 492 P C -0.530 176.837 177.300 0.111 0.000 1.208 492 P CA -0.122 63.054 63.100 0.126 0.000 0.777 492 P CB 0.453 32.230 31.700 0.128 0.000 0.875 493 T N -1.020 113.571 114.554 0.062 0.000 2.944 493 T HA 0.821 5.168 4.350 -0.005 0.000 0.284 493 T C -0.560 174.163 174.700 0.037 0.000 1.010 493 T CA -0.768 61.355 62.100 0.039 0.000 1.025 493 T CB 1.444 70.311 68.868 -0.001 0.000 1.079 493 T HN 0.457 nan 8.240 nan 0.000 0.516 494 A N 0.824 123.663 122.820 0.032 0.000 2.594 494 A HA 0.722 5.039 4.320 -0.005 0.000 0.295 494 A C -1.288 176.321 177.584 0.041 0.000 1.071 494 A CA -0.801 51.261 52.037 0.043 0.000 0.685 494 A CB 1.747 20.775 19.000 0.046 0.000 1.285 494 A HN 0.919 nan 8.150 nan 0.000 0.405 495 V N 2.023 121.975 119.914 0.063 0.000 2.656 495 V HA 0.544 4.661 4.120 -0.005 0.000 0.307 495 V C -0.636 175.516 176.094 0.096 0.000 1.051 495 V CA -0.318 62.024 62.300 0.069 0.000 0.893 495 V CB 1.787 33.659 31.823 0.081 0.000 0.999 495 V HN 0.757 nan 8.190 nan 0.000 0.426 496 I N 5.190 125.814 120.570 0.090 0.000 2.474 496 I HA 0.568 4.735 4.170 -0.005 0.000 0.294 496 I C -0.940 175.248 176.117 0.120 0.000 1.005 496 I CA -0.558 60.823 61.300 0.135 0.000 1.113 496 I CB 2.018 40.086 38.000 0.114 0.000 1.289 496 I HN 0.437 nan 8.210 nan 0.000 0.436 497 I N 5.236 125.902 120.570 0.160 0.000 2.498 497 I HA 0.425 4.593 4.170 -0.005 0.000 0.290 497 I C -1.204 174.959 176.117 0.076 0.000 1.032 497 I CA -0.546 60.819 61.300 0.108 0.000 1.073 497 I CB 2.002 40.099 38.000 0.163 0.000 1.251 497 I HN 0.545 nan 8.210 nan 0.000 0.426 498 D N 4.346 124.693 120.400 -0.089 0.000 2.812 498 D HA 0.427 5.064 4.640 -0.005 0.000 0.318 498 D C 0.696 176.519 176.300 -0.796 0.000 1.234 498 D CA -0.492 53.280 54.000 -0.379 0.000 0.989 498 D CB 0.989 41.721 40.800 -0.115 0.000 1.442 498 D HN 0.404 nan 8.370 nan 0.000 0.537 499 A N -0.487 121.722 122.820 -1.019 0.000 2.042 499 A HA -0.175 4.142 4.320 -0.005 0.000 0.222 499 A C 1.113 178.631 177.584 -0.111 0.000 1.167 499 A CA 1.858 53.493 52.037 -0.670 0.000 0.649 499 A CB -0.764 18.075 19.000 -0.268 0.000 0.809 499 A HN 0.526 nan 8.150 nan 0.000 0.457 500 D N -0.708 119.628 120.400 -0.107 0.000 2.336 500 D HA 0.390 5.028 4.640 -0.005 0.000 0.228 500 D C 0.978 177.202 176.300 -0.127 0.000 1.120 500 D CA 1.232 55.208 54.000 -0.040 0.000 0.839 500 D CB -0.096 40.677 40.800 -0.045 0.000 0.932 500 D HN 0.657 nan 8.370 nan 0.000 0.509 501 G N 0.407 109.063 108.800 -0.240 0.000 2.603 501 G HA2 0.106 4.064 3.960 -0.005 0.000 0.686 501 G HA3 0.106 4.064 3.960 -0.005 0.000 0.686 501 G C -0.502 174.237 174.900 -0.269 0.000 1.286 501 G CA -0.568 44.197 45.100 -0.560 0.000 0.871 501 G HN 0.341 nan 8.290 nan 0.000 0.568 502 A N -0.715 121.957 122.820 -0.248 0.000 2.366 502 A HA 0.750 5.067 4.320 -0.005 0.000 0.272 502 A C 0.271 177.822 177.584 -0.054 0.000 1.135 502 A CA 0.226 52.215 52.037 -0.079 0.000 0.804 502 A CB 0.948 19.930 19.000 -0.029 0.000 1.064 502 A HN 1.959 nan 8.150 nan 0.000 0.499 503 V N 3.058 122.965 119.914 -0.013 0.000 2.709 503 V HA 0.262 4.379 4.120 -0.005 0.000 0.308 503 V C -0.682 175.419 176.094 0.011 0.000 1.062 503 V CA -1.026 61.269 62.300 -0.008 0.000 0.901 503 V CB 2.050 33.865 31.823 -0.012 0.000 1.003 503 V HN 0.905 nan 8.190 nan 0.000 0.425 504 D N 2.357 122.762 120.400 0.008 0.000 2.390 504 D HA 0.255 4.892 4.640 -0.005 0.000 0.249 504 D C -0.093 176.211 176.300 0.006 0.000 1.144 504 D CA 0.150 54.156 54.000 0.011 0.000 0.880 504 D CB 2.076 42.880 40.800 0.008 0.000 1.182 504 D HN 0.255 nan 8.370 nan 0.000 0.451 505 V N 4.832 124.751 119.914 0.009 0.000 2.614 505 V HA 0.130 4.247 4.120 -0.005 0.000 0.291 505 V C -1.827 174.262 176.094 -0.008 0.000 1.049 505 V CA -1.227 61.072 62.300 -0.002 0.000 1.038 505 V CB 0.792 32.615 31.823 0.000 0.000 0.980 505 V HN 0.425 nan 8.190 nan 0.000 0.481 506 P HA 0.107 nan 4.420 nan 0.000 0.271 506 P C 0.859 178.138 177.300 -0.036 0.000 1.216 506 P CA -0.148 62.938 63.100 -0.023 0.000 0.771 506 P CB 0.651 32.333 31.700 -0.030 0.000 0.864 507 E N 2.227 122.412 120.200 -0.024 0.000 2.097 507 E HA -0.242 4.105 4.350 -0.005 0.000 0.196 507 E C 1.550 178.070 176.600 -0.135 0.000 1.000 507 E CA 1.961 58.340 56.400 -0.034 0.000 0.804 507 E CB -0.103 29.614 29.700 0.028 0.000 0.740 507 E HN 0.527 nan 8.360 nan 0.000 0.454 508 S N 0.497 116.131 115.700 -0.109 0.000 2.370 508 S HA -0.257 4.211 4.470 -0.005 0.000 0.226 508 S C 2.050 176.546 174.600 -0.173 0.000 1.033 508 S CA 1.320 59.434 58.200 -0.144 0.000 1.011 508 S CB -0.463 62.687 63.200 -0.085 0.000 0.852 508 S HN 0.189 nan 8.310 nan 0.000 0.457 509 R N 1.493 121.917 120.500 -0.127 0.000 2.083 509 R HA 0.108 4.445 4.340 -0.005 0.000 0.237 509 R C 2.163 178.370 176.300 -0.155 0.000 1.137 509 R CA 1.866 57.895 56.100 -0.117 0.000 0.951 509 R CB -0.938 29.314 30.300 -0.080 0.000 0.851 509 R HN 0.597 nan 8.270 nan 0.000 0.434 510 I N 0.285 120.754 120.570 -0.169 0.000 2.315 510 I HA -0.200 3.967 4.170 -0.005 0.000 0.248 510 I C 2.330 178.223 176.117 -0.375 0.000 1.117 510 I CA 1.248 62.441 61.300 -0.180 0.000 1.404 510 I CB -0.381 37.569 38.000 -0.084 0.000 1.071 510 I HN 0.311 nan 8.210 nan 0.000 0.419 511 A N 0.375 122.770 122.820 -0.707 0.000 1.902 511 A HA -0.210 4.107 4.320 -0.005 0.000 0.217 511 A C 2.266 179.546 177.584 -0.506 0.000 1.181 511 A CA 1.558 52.870 52.037 -1.208 0.000 0.623 511 A CB -0.477 17.792 19.000 -1.217 0.000 0.818 511 A HN 0.402 nan 8.150 nan 0.000 0.443 512 E N -0.457 119.557 120.200 -0.310 0.000 2.051 512 E HA -0.168 4.179 4.350 -0.005 0.000 0.192 512 E C 1.930 178.447 176.600 -0.138 0.000 0.991 512 E CA 1.040 57.335 56.400 -0.176 0.000 0.799 512 E CB -0.317 29.303 29.700 -0.133 0.000 0.748 512 E HN 0.417 nan 8.360 nan 0.000 0.449 513 L N 0.862 122.003 121.223 -0.137 0.000 2.017 513 L HA -0.140 4.198 4.340 -0.005 0.000 0.208 513 L C 2.469 179.286 176.870 -0.089 0.000 1.073 513 L CA 1.725 56.507 54.840 -0.097 0.000 0.745 513 L CB -1.619 40.394 42.059 -0.078 0.000 0.894 513 L HN 0.034 nan 8.230 nan 0.000 0.432 514 A N -0.462 122.312 122.820 -0.076 0.000 1.883 514 A HA -0.228 4.089 4.320 -0.005 0.000 0.217 514 A C 2.438 180.005 177.584 -0.028 0.000 1.186 514 A CA 1.598 53.636 52.037 0.002 0.000 0.624 514 A CB -0.459 18.661 19.000 0.201 0.000 0.822 514 A HN 0.377 nan 8.150 nan 0.000 0.444 515 R N -0.637 119.849 120.500 -0.023 0.000 2.120 515 R HA -0.063 4.275 4.340 -0.005 0.000 0.234 515 R C 2.407 178.674 176.300 -0.056 0.000 1.123 515 R CA 1.131 57.223 56.100 -0.014 0.000 0.975 515 R CB -0.445 29.847 30.300 -0.012 0.000 0.866 515 R HN 0.527 nan 8.270 nan 0.000 0.446 516 A N 1.140 123.915 122.820 -0.075 0.000 1.929 516 A HA -0.089 4.228 4.320 -0.005 0.000 0.216 516 A C 2.117 179.637 177.584 -0.108 0.000 1.176 516 A CA 0.966 52.956 52.037 -0.079 0.000 0.628 516 A CB -0.300 18.656 19.000 -0.074 0.000 0.816 516 A HN 0.141 nan 8.150 nan 0.000 0.444 517 I N -0.317 120.159 120.570 -0.156 0.000 2.202 517 I HA -0.239 3.928 4.170 -0.005 0.000 0.242 517 I C 2.279 178.220 176.117 -0.294 0.000 1.091 517 I CA 1.243 62.396 61.300 -0.244 0.000 1.368 517 I CB -0.262 37.522 38.000 -0.361 0.000 1.058 517 I HN 0.290 nan 8.210 nan 0.000 0.410 518 I N 0.444 120.839 120.570 -0.293 0.000 2.163 518 I HA -0.335 3.833 4.170 -0.005 0.000 0.243 518 I C 2.596 178.659 176.117 -0.090 0.000 1.085 518 I CA 1.608 62.792 61.300 -0.193 0.000 1.347 518 I CB -0.410 37.553 38.000 -0.062 0.000 1.044 518 I HN 0.293 nan 8.210 nan 0.000 0.408 519 E N 0.419 120.577 120.200 -0.070 0.000 2.058 519 E HA -0.282 4.065 4.350 -0.005 0.000 0.194 519 E C 2.295 178.869 176.600 -0.043 0.000 0.997 519 E CA 1.713 58.087 56.400 -0.042 0.000 0.801 519 E CB -0.041 29.637 29.700 -0.037 0.000 0.746 519 E HN 0.339 nan 8.360 nan 0.000 0.450 520 S N -0.174 115.489 115.700 -0.062 0.000 2.370 520 S HA -0.146 4.321 4.470 -0.005 0.000 0.226 520 S C 1.945 176.522 174.600 -0.039 0.000 1.033 520 S CA 0.966 59.135 58.200 -0.051 0.000 1.011 520 S CB -0.155 63.006 63.200 -0.064 0.000 0.852 520 S HN 0.216 nan 8.310 nan 0.000 0.457 521 R N 1.296 121.766 120.500 -0.049 0.000 2.115 521 R HA 0.204 4.542 4.340 -0.005 0.000 0.226 521 R C 1.406 177.711 176.300 0.008 0.000 1.100 521 R CA 0.330 56.425 56.100 -0.009 0.000 0.980 521 R CB -1.179 29.133 30.300 0.020 0.000 0.875 521 R HN 0.350 nan 8.270 nan 0.000 0.445 522 S N 0.000 115.700 115.700 0.001 0.000 2.498 522 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 522 S CA 0.000 58.205 58.200 0.008 0.000 1.107 522 S CB 0.000 63.204 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517