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_P 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 0.000 174.731 174.700 0.052 0.000 1.109 301 T CA 0.000 62.122 62.100 0.037 0.000 1.349 301 T CB 0.000 68.888 68.868 0.033 0.000 0.612 302 T N 2.622 117.209 114.554 0.056 0.000 3.032 302 T HA 0.690 5.040 4.350 0.000 0.000 0.312 302 T C -1.015 173.727 174.700 0.071 0.000 1.078 302 T CA -0.550 61.592 62.100 0.070 0.000 1.028 302 T CB 0.934 69.853 68.868 0.084 0.000 1.091 302 T HN 0.504 nan 8.240 nan 0.000 0.457 303 I N 2.960 123.578 120.570 0.079 0.000 2.533 303 I HA 0.671 4.841 4.170 0.000 0.000 0.290 303 I C -0.393 175.784 176.117 0.100 0.000 1.056 303 I CA -1.282 60.069 61.300 0.086 0.000 1.057 303 I CB 2.097 40.150 38.000 0.089 0.000 1.240 303 I HN 0.457 nan 8.210 nan 0.000 0.423 304 V N 2.409 122.387 119.914 0.105 0.000 3.001 304 V HA 1.037 5.157 4.120 0.000 0.000 0.314 304 V C -0.543 175.630 176.094 0.131 0.000 1.099 304 V CA -0.579 61.793 62.300 0.119 0.000 0.989 304 V CB 1.782 33.673 31.823 0.113 0.000 1.040 304 V HN 0.855 nan 8.190 nan 0.000 0.434 305 A N 3.667 126.575 122.820 0.146 0.000 2.520 305 A HA 0.971 5.291 4.320 0.000 0.000 0.298 305 A C -1.115 176.572 177.584 0.171 0.000 1.051 305 A CA -0.518 51.612 52.037 0.154 0.000 0.690 305 A CB 1.713 20.801 19.000 0.148 0.000 1.281 305 A HN 2.241 nan 8.150 nan 0.000 0.402 306 L N -1.371 119.967 121.223 0.192 0.000 2.469 306 L HA 0.824 5.164 4.340 0.000 0.000 0.256 306 L C -0.802 176.219 176.870 0.251 0.000 1.006 306 L CA -0.783 54.196 54.840 0.231 0.000 0.832 306 L CB 1.643 43.882 42.059 0.300 0.000 1.421 306 L HN 0.485 nan 8.230 nan 0.000 0.410 307 K N 0.991 121.556 120.400 0.276 0.000 2.159 307 K HA 0.646 4.966 4.320 0.000 0.000 0.266 307 K C -1.578 175.214 176.600 0.320 0.000 0.975 307 K CA -0.556 55.856 56.287 0.208 0.000 0.865 307 K CB 1.553 34.133 32.500 0.134 0.000 1.087 307 K HN 0.717 nan 8.250 nan 0.000 0.446 308 Y N -0.090 120.305 120.300 0.158 0.000 2.605 308 Y HA 0.584 5.134 4.550 0.000 0.000 0.343 308 Y C -2.912 173.036 175.900 0.080 0.000 1.036 308 Y CA -3.696 54.465 58.100 0.101 0.000 1.065 308 Y CB 0.524 39.031 38.460 0.078 0.000 1.288 308 Y HN 0.398 nan 8.280 nan 0.000 0.481 309 P HA 0.199 nan 4.420 nan 0.000 0.266 309 P C 0.667 177.960 177.300 -0.012 0.000 1.215 309 P CA 1.981 65.108 63.100 0.046 0.000 0.763 309 P CB 0.694 32.456 31.700 0.103 0.000 0.806 310 G N 2.042 110.785 108.800 -0.096 0.000 2.179 310 G HA2 -0.037 3.923 3.960 0.000 0.000 0.260 310 G HA3 -0.037 3.923 3.960 0.000 0.000 0.260 310 G C 0.375 175.178 174.900 -0.163 0.000 0.977 310 G CA -0.209 44.873 45.100 -0.030 0.000 0.641 310 G HN 0.959 nan 8.290 nan 0.000 0.533 311 G N -2.102 106.258 108.800 -0.734 0.000 2.600 311 G HA2 0.821 4.781 3.960 0.000 0.000 0.293 311 G HA3 0.821 4.781 3.960 0.000 0.000 0.293 311 G C -0.871 173.658 174.900 -0.619 0.000 1.408 311 G CA 0.523 45.181 45.100 -0.736 0.000 0.782 311 G HN 1.647 nan 8.290 nan 0.000 0.482 312 V N -2.644 117.217 119.914 -0.088 0.000 2.914 312 V HA 0.906 5.026 4.120 0.000 0.000 0.314 312 V C -0.684 175.582 176.094 0.286 0.000 1.084 312 V CA -1.162 61.209 62.300 0.118 0.000 0.963 312 V CB 1.271 33.158 31.823 0.107 0.000 1.025 312 V HN 1.440 nan 8.190 nan 0.000 0.432 313 V N 4.566 124.649 119.914 0.281 0.000 2.709 313 V HA 0.791 4.911 4.120 0.000 0.000 0.308 313 V C -0.837 175.363 176.094 0.177 0.000 1.062 313 V CA -0.568 61.870 62.300 0.230 0.000 0.901 313 V CB 1.929 33.882 31.823 0.217 0.000 1.003 313 V HN 1.161 nan 8.190 nan 0.000 0.425 314 M N 6.259 125.946 119.600 0.145 0.000 2.327 314 M HA 0.893 5.373 4.480 0.000 0.000 0.298 314 M C -1.032 175.330 176.300 0.103 0.000 1.065 314 M CA -0.379 54.999 55.300 0.130 0.000 0.916 314 M CB 1.866 34.548 32.600 0.135 0.000 1.630 314 M HN 0.963 nan 8.290 nan 0.000 0.442 315 A N 2.938 125.816 122.820 0.097 0.000 2.515 315 A HA 0.960 5.280 4.320 0.000 0.000 0.298 315 A C -0.880 176.748 177.584 0.074 0.000 1.059 315 A CA -0.455 51.629 52.037 0.078 0.000 0.698 315 A CB 1.877 20.926 19.000 0.081 0.000 1.289 315 A HN 0.957 nan 8.150 nan 0.000 0.404 316 G N 0.622 109.456 108.800 0.057 0.000 2.619 316 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 316 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 316 G C -0.974 173.952 174.900 0.044 0.000 1.334 316 G CA -0.258 44.873 45.100 0.050 0.000 0.934 316 G HN 0.882 nan 8.290 nan 0.000 0.476 317 D N -0.798 119.627 120.400 0.041 0.000 2.447 317 D HA 0.244 4.884 4.640 0.000 0.000 0.265 317 D C 0.166 176.474 176.300 0.013 0.000 1.250 317 D CA -0.528 53.490 54.000 0.031 0.000 1.046 317 D CB 1.203 42.019 40.800 0.026 0.000 1.095 317 D HN 0.249 nan 8.370 nan 0.000 0.555 318 R N -0.907 119.594 120.500 0.000 0.000 2.535 318 R HA 0.176 4.516 4.340 0.000 0.000 0.323 318 R C 0.637 176.928 176.300 -0.015 0.000 0.979 318 R CA -0.476 55.617 56.100 -0.011 0.000 1.120 318 R CB 0.014 30.302 30.300 -0.020 0.000 1.306 318 R HN 0.451 nan 8.270 nan 0.000 0.540 319 R N 1.068 121.561 120.500 -0.012 0.000 2.531 319 R HA 0.280 4.620 4.340 0.000 0.000 0.273 319 R C -0.573 175.723 176.300 -0.006 0.000 1.070 319 R CA 0.130 56.222 56.100 -0.013 0.000 1.112 319 R CB 0.929 31.219 30.300 -0.016 0.000 1.049 319 R HN -0.023 nan 8.270 nan 0.000 0.508 320 S N 1.417 117.112 115.700 -0.008 0.000 2.547 320 S HA 0.504 4.974 4.470 0.000 0.000 0.281 320 S C -1.267 173.329 174.600 -0.007 0.000 1.118 320 S CA -0.560 57.637 58.200 -0.005 0.000 0.947 320 S CB 1.584 64.781 63.200 -0.004 0.000 1.053 320 S HN 0.734 nan 8.310 nan 0.000 0.482 321 T N 1.470 116.021 114.554 -0.005 0.000 2.906 321 T HA 0.688 5.038 4.350 0.000 0.000 0.295 321 T C -1.106 173.590 174.700 -0.006 0.000 1.075 321 T CA -0.768 61.328 62.100 -0.006 0.000 1.005 321 T CB 1.804 70.670 68.868 -0.004 0.000 1.136 321 T HN 0.470 nan 8.240 nan 0.000 0.498 322 Q N 0.684 120.480 119.800 -0.007 0.000 2.616 322 Q HA 0.552 4.892 4.340 0.000 0.000 0.250 322 Q C 0.641 176.638 176.000 -0.006 0.000 0.991 322 Q CA 0.738 56.537 55.803 -0.007 0.000 0.707 322 Q CB 0.316 29.050 28.738 -0.007 0.000 1.247 322 Q HN 1.447 nan 8.270 nan 0.000 0.491 323 G N 3.423 112.220 108.800 -0.005 0.000 2.583 323 G HA2 -0.452 3.508 3.960 0.000 0.000 0.292 323 G HA3 -0.452 3.508 3.960 0.000 0.000 0.292 323 G C 0.764 175.662 174.900 -0.004 0.000 1.203 323 G CA 0.451 45.549 45.100 -0.003 0.000 0.987 323 G HN 0.655 nan 8.290 nan 0.000 0.554 324 N N 0.423 119.120 118.700 -0.004 0.000 2.409 324 N HA 0.152 4.892 4.740 0.000 0.000 0.179 324 N C 1.160 176.665 175.510 -0.008 0.000 1.032 324 N CA 0.328 53.374 53.050 -0.006 0.000 0.898 324 N CB -0.073 38.410 38.487 -0.006 0.000 0.971 324 N HN 0.482 nan 8.380 nan 0.000 0.441 325 M N 1.222 120.817 119.600 -0.008 0.000 2.217 325 M HA 0.168 4.648 4.480 0.000 0.000 0.354 325 M C -0.294 175.999 176.300 -0.011 0.000 1.225 325 M CA 0.022 55.316 55.300 -0.010 0.000 1.137 325 M CB 1.239 33.834 32.600 -0.009 0.000 1.576 325 M HN -0.049 nan 8.290 nan 0.000 0.461 326 I N 2.358 122.920 120.570 -0.013 0.000 2.452 326 I HA 0.004 4.174 4.170 0.000 0.000 0.287 326 I C 0.986 177.095 176.117 -0.013 0.000 1.079 326 I CA 0.167 61.458 61.300 -0.015 0.000 1.387 326 I CB 0.839 38.827 38.000 -0.020 0.000 1.404 326 I HN 0.838 nan 8.210 nan 0.000 0.522 327 S N 3.241 118.934 115.700 -0.011 0.000 2.540 327 S HA 0.383 4.853 4.470 0.000 0.000 0.222 327 S C 0.500 175.094 174.600 -0.010 0.000 1.008 327 S CA -0.153 58.042 58.200 -0.010 0.000 0.939 327 S CB 0.668 63.863 63.200 -0.008 0.000 0.865 327 S HN 0.727 nan 8.310 nan 0.000 0.499 328 G N 0.322 109.115 108.800 -0.012 0.000 2.746 328 G HA2 0.592 4.552 3.960 0.000 0.000 0.297 328 G HA3 0.592 4.552 3.960 0.000 0.000 0.297 328 G C -0.403 174.486 174.900 -0.018 0.000 1.426 328 G CA -0.936 44.157 45.100 -0.012 0.000 0.989 328 G HN 0.113 nan 8.290 nan 0.000 0.520 329 R N 0.030 120.517 120.500 -0.022 0.000 2.531 329 R HA 0.188 4.528 4.340 0.000 0.000 0.316 329 R C -0.022 176.258 176.300 -0.034 0.000 0.955 329 R CA 0.211 56.291 56.100 -0.032 0.000 1.120 329 R CB 1.025 31.301 30.300 -0.039 0.000 1.361 329 R HN 0.608 nan 8.270 nan 0.000 0.534 330 D N -0.059 120.327 120.400 -0.023 0.000 2.692 330 D HA 0.043 4.683 4.640 0.000 0.000 0.290 330 D C -0.119 176.172 176.300 -0.015 0.000 1.455 330 D CA -0.199 53.789 54.000 -0.020 0.000 0.796 330 D CB 0.172 40.963 40.800 -0.015 0.000 1.131 330 D HN -0.227 nan 8.370 nan 0.000 0.467 331 V N 1.120 121.026 119.914 -0.014 0.000 2.655 331 V HA 0.126 4.246 4.120 0.000 0.000 0.300 331 V C 0.830 176.904 176.094 -0.033 0.000 1.044 331 V CA -0.002 62.291 62.300 -0.013 0.000 1.095 331 V CB 0.558 32.380 31.823 -0.002 0.000 0.952 331 V HN 0.089 nan 8.190 nan 0.000 0.485 332 R N 3.846 124.308 120.500 -0.064 0.000 2.229 332 R HA 0.367 4.707 4.340 0.000 0.000 0.332 332 R C 0.404 176.560 176.300 -0.240 0.000 0.989 332 R CA -0.424 55.589 56.100 -0.146 0.000 0.842 332 R CB 1.131 31.324 30.300 -0.178 0.000 1.119 332 R HN 0.650 nan 8.270 nan 0.000 0.456 333 K N 1.066 121.354 120.400 -0.186 0.000 2.353 333 K HA 0.146 4.466 4.320 0.000 0.000 0.195 333 K C 0.002 176.506 176.600 -0.160 0.000 1.031 333 K CA 0.174 56.383 56.287 -0.130 0.000 1.079 333 K CB 1.028 33.524 32.500 -0.007 0.000 0.857 333 K HN 0.188 nan 8.250 nan 0.000 0.535 334 V N 2.151 121.917 119.914 -0.246 0.000 2.370 334 V HA 0.292 4.412 4.120 0.000 0.000 0.283 334 V C -0.951 175.004 176.094 -0.231 0.000 1.023 334 V CA -0.804 61.430 62.300 -0.110 0.000 0.857 334 V CB 0.389 32.202 31.823 -0.016 0.000 0.985 334 V HN 0.052 nan 8.190 nan 0.000 0.443 335 Y N 3.669 124.017 120.300 0.079 0.000 2.468 335 Y HA 0.591 5.141 4.550 0.000 0.000 0.342 335 Y C 0.301 176.249 175.900 0.081 0.000 1.021 335 Y CA -0.940 57.205 58.100 0.075 0.000 1.079 335 Y CB 1.819 40.328 38.460 0.081 0.000 1.226 335 Y HN 0.429 nan 8.280 nan 0.000 0.460 336 I N 2.769 123.472 120.570 0.222 0.000 2.322 336 I HA 0.063 4.233 4.170 0.000 0.000 0.292 336 I C 0.493 176.698 176.117 0.145 0.000 1.060 336 I CA 0.191 61.578 61.300 0.146 0.000 1.309 336 I CB 1.116 39.166 38.000 0.083 0.000 1.415 336 I HN 0.858 nan 8.210 nan 0.000 0.492 337 T N 4.170 118.809 114.554 0.142 0.000 2.894 337 T HA -0.022 4.328 4.350 0.000 0.000 0.258 337 T C 0.186 174.896 174.700 0.018 0.000 1.043 337 T CA 0.841 62.993 62.100 0.087 0.000 1.141 337 T CB -0.088 68.856 68.868 0.126 0.000 0.873 337 T HN 0.821 nan 8.240 nan 0.000 0.449 338 D N -0.806 119.617 120.400 0.037 0.000 2.812 338 D HA 0.251 4.891 4.640 0.000 0.000 0.318 338 D C -0.173 176.125 176.300 -0.004 0.000 1.234 338 D CA -0.691 53.320 54.000 0.017 0.000 0.989 338 D CB 0.138 40.953 40.800 0.024 0.000 1.442 338 D HN -0.298 nan 8.370 nan 0.000 0.537 339 D N -1.317 119.051 120.400 -0.053 0.000 2.221 339 D HA -0.141 4.499 4.640 0.000 0.000 0.204 339 D C 0.258 176.269 176.300 -0.483 0.000 0.982 339 D CA 1.472 55.312 54.000 -0.267 0.000 0.857 339 D CB 0.051 40.646 40.800 -0.342 0.000 0.934 339 D HN 0.376 nan 8.370 nan 0.000 0.475 340 Y N -0.464 119.875 120.300 0.065 0.000 2.719 340 Y HA 0.226 4.776 4.550 0.000 0.000 0.251 340 Y C 0.030 176.020 175.900 0.150 0.000 1.159 340 Y CA -0.214 57.943 58.100 0.095 0.000 1.166 340 Y CB 0.929 39.451 38.460 0.103 0.000 1.219 340 Y HN -0.299 nan 8.280 nan 0.000 0.551 341 T N 0.415 115.105 114.554 0.226 0.000 2.933 341 T HA 0.835 5.185 4.350 0.000 0.000 0.305 341 T C -0.852 173.972 174.700 0.208 0.000 1.092 341 T CA -0.790 61.465 62.100 0.259 0.000 1.008 341 T CB 1.989 71.019 68.868 0.271 0.000 1.102 341 T HN 0.075 nan 8.240 nan 0.000 0.469 342 A N 1.797 124.757 122.820 0.233 0.000 2.414 342 A HA 0.857 5.177 4.320 0.000 0.000 0.306 342 A C -0.400 177.327 177.584 0.239 0.000 1.054 342 A CA -0.762 51.403 52.037 0.214 0.000 0.724 342 A CB 1.533 20.639 19.000 0.176 0.000 1.267 342 A HN 0.692 nan 8.150 nan 0.000 0.418 343 T N 0.817 115.523 114.554 0.254 0.000 2.863 343 T HA 0.724 5.075 4.350 0.000 0.000 0.285 343 T C 0.047 174.895 174.700 0.245 0.000 1.009 343 T CA -0.158 62.080 62.100 0.230 0.000 0.989 343 T CB 1.870 70.866 68.868 0.212 0.000 1.004 343 T HN 1.212 nan 8.240 nan 0.000 0.455 344 G N 1.938 110.850 108.800 0.186 0.000 2.590 344 G HA2 0.726 4.686 3.960 0.000 0.000 0.310 344 G HA3 0.726 4.686 3.960 0.000 0.000 0.310 344 G C -1.105 173.883 174.900 0.146 0.000 1.347 344 G CA -0.618 44.584 45.100 0.170 0.000 0.963 344 G HN 0.728 nan 8.290 nan 0.000 0.494 345 I N 1.261 121.925 120.570 0.156 0.000 2.545 345 I HA 0.680 4.850 4.170 0.000 0.000 0.292 345 I C 0.305 176.469 176.117 0.078 0.000 1.040 345 I CA -1.020 60.346 61.300 0.110 0.000 1.068 345 I CB 2.284 40.352 38.000 0.112 0.000 1.251 345 I HN 0.596 nan 8.210 nan 0.000 0.424 346 A N 3.550 126.402 122.820 0.053 0.000 2.346 346 A HA 1.018 5.338 4.320 0.000 0.000 0.313 346 A C 0.211 177.797 177.584 0.004 0.000 1.140 346 A CA 0.016 52.074 52.037 0.035 0.000 0.826 346 A CB 1.340 20.367 19.000 0.044 0.000 1.332 346 A HN 1.223 nan 8.150 nan 0.000 0.457 347 G N -0.949 107.849 108.800 -0.003 0.000 2.445 347 G HA2 0.057 4.017 3.960 0.000 0.000 0.212 347 G HA3 0.057 4.017 3.960 0.000 0.000 0.212 347 G C -0.064 174.811 174.900 -0.041 0.000 1.217 347 G CA -0.174 44.911 45.100 -0.025 0.000 1.002 347 G HN 1.436 nan 8.290 nan 0.000 0.574 348 T N 2.116 116.629 114.554 -0.068 0.000 2.761 348 T HA 0.458 4.808 4.350 0.000 0.000 0.287 348 T C 1.830 176.479 174.700 -0.085 0.000 0.931 348 T CA 1.140 63.196 62.100 -0.073 0.000 1.164 348 T CB 0.963 69.778 68.868 -0.089 0.000 0.876 348 T HN 1.704 nan 8.240 nan 0.000 0.534 349 A N 4.523 127.314 122.820 -0.049 0.000 1.884 349 A HA -0.141 4.179 4.320 0.000 0.000 0.219 349 A C 2.605 180.160 177.584 -0.048 0.000 1.197 349 A CA 2.143 54.161 52.037 -0.031 0.000 0.637 349 A CB -1.247 17.747 19.000 -0.010 0.000 0.827 349 A HN 0.949 nan 8.150 nan 0.000 0.450 350 A N -0.834 121.953 122.820 -0.056 0.000 1.892 350 A HA -0.097 4.223 4.320 0.000 0.000 0.218 350 A C 2.260 179.777 177.584 -0.112 0.000 1.188 350 A CA 2.339 54.339 52.037 -0.062 0.000 0.631 350 A CB -1.135 17.833 19.000 -0.054 0.000 0.822 350 A HN 0.621 nan 8.150 nan 0.000 0.447 351 V N -0.340 119.462 119.914 -0.187 0.000 2.427 351 V HA -0.166 3.954 4.120 0.000 0.000 0.248 351 V C 2.999 178.803 176.094 -0.482 0.000 1.051 351 V CA 1.694 63.774 62.300 -0.367 0.000 1.048 351 V CB -1.453 30.094 31.823 -0.460 0.000 0.666 351 V HN 0.630 nan 8.190 nan 0.000 0.456 352 A N 0.290 122.928 122.820 -0.302 0.000 1.883 352 A HA -0.183 4.137 4.320 0.000 0.000 0.217 352 A C 2.423 179.974 177.584 -0.054 0.000 1.186 352 A CA 2.355 54.290 52.037 -0.170 0.000 0.624 352 A CB -0.808 18.166 19.000 -0.044 0.000 0.822 352 A HN 0.333 nan 8.150 nan 0.000 0.444 353 V N 0.007 119.904 119.914 -0.029 0.000 2.295 353 V HA -0.274 3.846 4.120 0.000 0.000 0.246 353 V C 2.548 178.607 176.094 -0.058 0.000 1.049 353 V CA 2.325 64.615 62.300 -0.016 0.000 1.024 353 V CB -0.775 31.068 31.823 0.034 0.000 0.648 353 V HN 0.795 nan 8.190 nan 0.000 0.447 354 E N -0.248 119.934 120.200 -0.031 0.000 2.058 354 E HA -0.250 4.100 4.350 0.000 0.000 0.194 354 E C 2.202 178.889 176.600 0.145 0.000 0.997 354 E CA 1.679 58.096 56.400 0.029 0.000 0.801 354 E CB -0.166 29.550 29.700 0.027 0.000 0.746 354 E HN 0.466 nan 8.360 nan 0.000 0.450 355 F N 0.949 120.844 119.950 -0.092 0.000 2.069 355 F HA -0.175 4.352 4.527 0.000 0.000 0.298 355 F C 2.565 178.298 175.800 -0.111 0.000 1.113 355 F CA 1.172 59.108 58.000 -0.106 0.000 1.214 355 F CB -1.431 37.489 39.000 -0.133 0.000 0.978 355 F HN 0.147 nan 8.300 nan 0.000 0.474 356 A N -0.380 122.449 122.820 0.015 0.000 1.908 356 A HA -0.245 4.075 4.320 0.000 0.000 0.218 356 A C 2.400 179.878 177.584 -0.177 0.000 1.181 356 A CA 2.002 53.928 52.037 -0.184 0.000 0.627 356 A CB -0.832 17.722 19.000 -0.745 0.000 0.818 356 A HN 0.334 nan 8.150 nan 0.000 0.445 357 R N -1.168 119.219 120.500 -0.188 0.000 2.062 357 R HA -0.096 4.244 4.340 0.000 0.000 0.231 357 R C 2.084 178.362 176.300 -0.037 0.000 1.136 357 R CA 1.572 57.602 56.100 -0.116 0.000 0.948 357 R CB -0.434 29.814 30.300 -0.086 0.000 0.845 357 R HN 0.419 nan 8.270 nan 0.000 0.430 358 L N 0.039 121.263 121.223 0.003 0.000 2.017 358 L HA -0.202 4.138 4.340 0.000 0.000 0.208 358 L C 2.001 178.886 176.870 0.024 0.000 1.073 358 L CA 1.788 56.633 54.840 0.008 0.000 0.745 358 L CB -0.975 41.097 42.059 0.022 0.000 0.894 358 L HN 0.244 nan 8.230 nan 0.000 0.432 359 Y N 0.329 120.560 120.300 -0.115 0.000 2.114 359 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 359 Y C 2.402 178.255 175.900 -0.078 0.000 1.165 359 Y CA 1.813 59.837 58.100 -0.126 0.000 1.148 359 Y CB -0.808 37.559 38.460 -0.154 0.000 0.972 359 Y HN 0.260 nan 8.280 nan 0.000 0.504 360 A N -1.092 121.669 122.820 -0.099 0.000 1.972 360 A HA -0.109 4.212 4.320 0.000 0.000 0.219 360 A C 2.395 179.914 177.584 -0.108 0.000 1.169 360 A CA 1.769 53.715 52.037 -0.150 0.000 0.635 360 A CB -1.192 17.771 19.000 -0.061 0.000 0.810 360 A HN 0.335 nan 8.150 nan 0.000 0.446 361 V N -0.037 119.836 119.914 -0.068 0.000 2.307 361 V HA -0.250 3.870 4.120 0.000 0.000 0.245 361 V C 2.528 178.606 176.094 -0.027 0.000 1.045 361 V CA 2.234 64.511 62.300 -0.039 0.000 1.024 361 V CB -0.642 31.155 31.823 -0.043 0.000 0.651 361 V HN 0.828 nan 8.190 nan 0.000 0.449 362 E N -0.075 120.089 120.200 -0.060 0.000 2.085 362 E HA -0.257 4.093 4.350 0.000 0.000 0.194 362 E C 2.095 178.695 176.600 -0.002 0.000 0.994 362 E CA 1.392 57.778 56.400 -0.022 0.000 0.801 362 E CB -0.091 29.587 29.700 -0.038 0.000 0.743 362 E HN 0.384 nan 8.360 nan 0.000 0.453 363 L N 1.313 122.446 121.223 -0.151 0.000 2.093 363 L HA -0.088 4.252 4.340 0.000 0.000 0.208 363 L C 2.316 179.189 176.870 0.006 0.000 1.085 363 L CA 1.738 56.496 54.840 -0.137 0.000 0.755 363 L CB -0.642 41.222 42.059 -0.326 0.000 0.904 363 L HN 0.232 nan 8.230 nan 0.000 0.435 364 E N -1.721 118.485 120.200 0.010 0.000 2.216 364 E HA -0.234 4.116 4.350 0.000 0.000 0.192 364 E C 2.061 178.715 176.600 0.090 0.000 0.988 364 E CA 0.459 56.885 56.400 0.044 0.000 0.834 364 E CB 0.133 29.848 29.700 0.025 0.000 0.772 364 E HN 0.539 nan 8.360 nan 0.000 0.479 365 H N -0.762 118.314 119.070 0.009 0.000 2.353 365 H HA -0.177 4.379 4.556 0.000 0.000 0.300 365 H C 1.751 177.095 175.328 0.026 0.000 1.090 365 H CA 2.091 58.146 56.048 0.012 0.000 1.327 365 H CB -0.271 29.498 29.762 0.012 0.000 1.383 365 H HN 0.226 nan 8.280 nan 0.000 0.508 366 Y N 1.090 121.384 120.300 -0.011 0.000 2.145 366 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 366 Y C 2.687 178.540 175.900 -0.079 0.000 1.145 366 Y CA 2.097 60.158 58.100 -0.066 0.000 1.148 366 Y CB -0.236 38.210 38.460 -0.024 0.000 0.981 366 Y HN 0.365 nan 8.280 nan 0.000 0.507 367 E N 0.146 120.420 120.200 0.123 0.000 2.049 367 E HA -0.303 4.047 4.350 0.000 0.000 0.198 367 E C 2.081 178.643 176.600 -0.064 0.000 1.007 367 E CA 1.928 58.363 56.400 0.057 0.000 0.809 367 E CB -0.085 29.663 29.700 0.079 0.000 0.749 367 E HN 0.440 nan 8.360 nan 0.000 0.450 368 K N -0.161 120.189 120.400 -0.083 0.000 2.057 368 K HA -0.151 4.169 4.320 0.000 0.000 0.207 368 K C 2.087 178.582 176.600 -0.175 0.000 1.049 368 K CA 0.856 57.079 56.287 -0.105 0.000 0.931 368 K CB -0.094 32.356 32.500 -0.084 0.000 0.714 368 K HN 0.080 nan 8.250 nan 0.000 0.440 369 L N 1.189 122.240 121.223 -0.287 0.000 2.027 369 L HA -0.133 4.207 4.340 0.000 0.000 0.206 369 L C 1.612 178.299 176.870 -0.306 0.000 1.074 369 L CA 1.872 56.514 54.840 -0.330 0.000 0.745 369 L CB -0.249 41.529 42.059 -0.468 0.000 0.898 369 L HN 0.133 nan 8.230 nan 0.000 0.433 370 E N -1.196 118.764 120.200 -0.399 0.000 2.481 370 E HA 0.219 4.569 4.350 0.000 0.000 0.198 370 E C 1.542 178.041 176.600 -0.168 0.000 1.027 370 E CA 0.670 56.866 56.400 -0.340 0.000 0.900 370 E CB 0.167 29.509 29.700 -0.597 0.000 0.993 370 E HN 0.419 nan 8.360 nan 0.000 0.482 371 G N 1.150 109.876 108.800 -0.124 0.000 2.189 371 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 371 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 371 G C 0.275 175.173 174.900 -0.002 0.000 0.975 371 G CA 0.772 45.841 45.100 -0.052 0.000 0.644 371 G HN 0.318 nan 8.290 nan 0.000 0.537 372 V N 0.192 120.121 119.914 0.024 0.000 3.012 372 V HA 0.776 4.896 4.120 0.000 0.000 0.307 372 V C -2.420 173.783 176.094 0.182 0.000 1.166 372 V CA -1.807 60.552 62.300 0.098 0.000 0.974 372 V CB 2.443 34.328 31.823 0.103 0.000 1.040 372 V HN 0.027 nan 8.190 nan 0.000 0.428 373 P HA 0.277 nan 4.420 nan 0.000 0.272 373 P C -0.869 176.541 177.300 0.182 0.000 1.230 373 P CA -0.360 62.853 63.100 0.188 0.000 0.788 373 P CB 0.401 32.188 31.700 0.145 0.000 0.949 374 L N 1.911 123.166 121.223 0.054 0.000 2.461 374 L HA 0.159 4.499 4.340 0.000 0.000 0.272 374 L C 0.928 177.774 176.870 -0.039 0.000 1.197 374 L CA 0.594 55.323 54.840 -0.185 0.000 0.836 374 L CB -0.354 41.476 42.059 -0.382 0.000 1.105 374 L HN 0.512 nan 8.230 nan 0.000 0.477 375 T N 0.352 114.884 114.554 -0.037 0.000 2.802 375 T HA 0.015 4.365 4.350 0.000 0.000 0.305 375 T C 1.158 175.876 174.700 0.030 0.000 1.053 375 T CA -0.064 62.073 62.100 0.063 0.000 1.058 375 T CB 0.089 68.985 68.868 0.047 0.000 0.988 375 T HN 0.423 nan 8.240 nan 0.000 0.539 376 F N 1.619 121.552 119.950 -0.029 0.000 2.161 376 F HA 0.024 4.551 4.527 0.000 0.000 0.300 376 F C 2.552 178.295 175.800 -0.094 0.000 1.089 376 F CA 1.509 59.479 58.000 -0.050 0.000 1.282 376 F CB -1.010 37.959 39.000 -0.050 0.000 1.010 376 F HN 0.777 nan 8.300 nan 0.000 0.485 377 A N 0.026 122.775 122.820 -0.117 0.000 1.902 377 A HA -0.040 4.281 4.320 0.000 0.000 0.217 377 A C 2.534 179.922 177.584 -0.328 0.000 1.181 377 A CA 1.589 53.474 52.037 -0.254 0.000 0.623 377 A CB -1.746 17.185 19.000 -0.115 0.000 0.818 377 A HN 0.469 nan 8.150 nan 0.000 0.443 378 G N -0.195 108.460 108.800 -0.241 0.000 2.418 378 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 378 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 378 G C 1.663 176.398 174.900 -0.276 0.000 1.158 378 G CA 1.128 46.077 45.100 -0.252 0.000 0.771 378 G HN 0.590 nan 8.290 nan 0.000 0.545 379 K N -0.063 120.151 120.400 -0.309 0.000 2.057 379 K HA 0.023 4.343 4.320 0.000 0.000 0.207 379 K C 2.420 178.895 176.600 -0.208 0.000 1.049 379 K CA 0.981 57.126 56.287 -0.238 0.000 0.931 379 K CB -0.250 32.081 32.500 -0.281 0.000 0.714 379 K HN 0.326 nan 8.250 nan 0.000 0.440 380 I N 1.433 121.723 120.570 -0.466 0.000 2.127 380 I HA -0.317 3.853 4.170 0.000 0.000 0.241 380 I C 2.305 178.206 176.117 -0.360 0.000 1.075 380 I CA 1.203 62.235 61.300 -0.447 0.000 1.334 380 I CB -0.399 37.103 38.000 -0.831 0.000 1.040 380 I HN 0.220 nan 8.210 nan 0.000 0.405 381 N N 0.948 119.403 118.700 -0.408 0.000 2.104 381 N HA -0.193 4.547 4.740 0.000 0.000 0.190 381 N C 1.962 177.397 175.510 -0.124 0.000 1.024 381 N CA 1.417 54.313 53.050 -0.257 0.000 0.853 381 N CB -0.013 38.355 38.487 -0.197 0.000 1.008 381 N HN 0.073 nan 8.380 nan 0.000 0.424 382 R N -0.051 120.387 120.500 -0.103 0.000 2.081 382 R HA -0.079 4.261 4.340 0.000 0.000 0.235 382 R C 1.916 178.168 176.300 -0.080 0.000 1.131 382 R CA 0.619 56.696 56.100 -0.039 0.000 0.960 382 R CB -1.104 29.209 30.300 0.022 0.000 0.856 382 R HN 0.327 nan 8.270 nan 0.000 0.436 383 L N 0.728 121.852 121.223 -0.164 0.000 2.093 383 L HA 0.016 4.356 4.340 0.000 0.000 0.208 383 L C 2.156 178.762 176.870 -0.438 0.000 1.085 383 L CA 1.763 56.259 54.840 -0.572 0.000 0.755 383 L CB -0.730 40.752 42.059 -0.963 0.000 0.904 383 L HN 0.109 nan 8.230 nan 0.000 0.435 384 A N -0.368 122.395 122.820 -0.095 0.000 1.898 384 A HA -0.157 4.164 4.320 0.000 0.000 0.216 384 A C 2.270 179.862 177.584 0.013 0.000 1.181 384 A CA 1.919 54.037 52.037 0.134 0.000 0.620 384 A CB -0.778 18.426 19.000 0.340 0.000 0.819 384 A HN 0.471 nan 8.150 nan 0.000 0.442 385 I N -1.048 119.500 120.570 -0.037 0.000 2.226 385 I HA -0.288 3.882 4.170 0.000 0.000 0.245 385 I C 2.714 178.765 176.117 -0.109 0.000 1.100 385 I CA 1.722 62.997 61.300 -0.042 0.000 1.374 385 I CB -0.213 37.765 38.000 -0.038 0.000 1.057 385 I HN 0.435 nan 8.210 nan 0.000 0.413 386 M N 0.220 119.682 119.600 -0.229 0.000 2.117 386 M HA -0.197 4.283 4.480 0.000 0.000 0.262 386 M C 2.289 178.358 176.300 -0.385 0.000 1.065 386 M CA 1.748 56.816 55.300 -0.386 0.000 1.114 386 M CB 0.038 32.252 32.600 -0.644 0.000 1.361 386 M HN 0.038 nan 8.290 nan 0.000 0.408 387 V N 0.215 119.931 119.914 -0.329 0.000 2.343 387 V HA -0.264 3.856 4.120 0.000 0.000 0.247 387 V C 2.362 178.476 176.094 0.033 0.000 1.051 387 V CA 2.106 64.354 62.300 -0.086 0.000 1.036 387 V CB -0.908 30.889 31.823 -0.044 0.000 0.654 387 V HN 0.508 nan 8.190 nan 0.000 0.451 388 R N 1.466 121.977 120.500 0.019 0.000 2.091 388 R HA -0.110 4.230 4.340 0.000 0.000 0.238 388 R C 2.215 178.537 176.300 0.037 0.000 1.136 388 R CA 2.015 58.141 56.100 0.043 0.000 0.959 388 R CB -1.303 29.023 30.300 0.043 0.000 0.856 388 R HN 0.434 nan 8.270 nan 0.000 0.437 389 G N -0.484 108.324 108.800 0.014 0.000 2.462 389 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 389 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 389 G C 1.286 176.224 174.900 0.063 0.000 1.121 389 G CA 0.938 46.053 45.100 0.025 0.000 0.758 389 G HN 0.464 nan 8.290 nan 0.000 0.559 390 N N -0.396 118.372 118.700 0.112 0.000 2.336 390 N HA 0.087 4.827 4.740 0.000 0.000 0.189 390 N C 1.768 177.332 175.510 0.091 0.000 1.113 390 N CA -0.196 52.943 53.050 0.148 0.000 0.858 390 N CB -0.049 38.629 38.487 0.317 0.000 0.970 390 N HN 0.150 nan 8.380 nan 0.000 0.471 391 L N 0.416 121.681 121.223 0.070 0.000 2.079 391 L HA 0.009 4.350 4.340 0.000 0.000 0.210 391 L C 2.003 178.893 176.870 0.034 0.000 1.081 391 L CA 1.688 56.558 54.840 0.050 0.000 0.752 391 L CB -1.002 41.083 42.059 0.044 0.000 0.896 391 L HN 0.209 nan 8.230 nan 0.000 0.433 392 A N -0.812 122.027 122.820 0.031 0.000 1.902 392 A HA -0.092 4.228 4.320 0.000 0.000 0.217 392 A C 2.435 180.029 177.584 0.016 0.000 1.181 392 A CA 1.760 53.810 52.037 0.021 0.000 0.623 392 A CB -1.041 17.971 19.000 0.019 0.000 0.818 392 A HN 0.528 nan 8.150 nan 0.000 0.443 393 A N -0.239 122.593 122.820 0.019 0.000 1.930 393 A HA 0.230 4.550 4.320 0.000 0.000 0.217 393 A C 2.480 180.064 177.584 -0.000 0.000 1.175 393 A CA 1.847 53.889 52.037 0.008 0.000 0.627 393 A CB -0.942 18.063 19.000 0.009 0.000 0.815 393 A HN 1.022 nan 8.150 nan 0.000 0.443 394 A N -0.466 122.359 122.820 0.009 0.000 1.933 394 A HA -0.137 4.183 4.320 0.000 0.000 0.218 394 A C 2.202 179.788 177.584 0.003 0.000 1.175 394 A CA 1.819 53.858 52.037 0.003 0.000 0.628 394 A CB -0.545 18.468 19.000 0.021 0.000 0.814 394 A HN 0.522 nan 8.150 nan 0.000 0.444 395 M N -1.191 118.413 119.600 0.008 0.000 2.374 395 M HA -0.142 4.338 4.480 0.000 0.000 0.264 395 M C 1.851 178.152 176.300 0.001 0.000 1.067 395 M CA 1.157 56.461 55.300 0.006 0.000 1.103 395 M CB -0.077 32.528 32.600 0.009 0.000 1.402 395 M HN 0.443 nan 8.290 nan 0.000 0.444 396 Q N -0.809 118.990 119.800 -0.001 0.000 2.280 396 Q HA 0.160 4.500 4.340 0.000 0.000 0.201 396 Q C 0.841 176.836 176.000 -0.009 0.000 0.890 396 Q CA 0.350 56.150 55.803 -0.004 0.000 0.947 396 Q CB 0.757 29.493 28.738 -0.003 0.000 1.081 396 Q HN 0.677 nan 8.270 nan 0.000 0.502 397 G N 0.320 109.113 108.800 -0.012 0.000 2.192 397 G HA2 -0.189 3.771 3.960 0.000 0.000 0.193 397 G HA3 -0.189 3.771 3.960 0.000 0.000 0.193 397 G C 0.187 175.070 174.900 -0.029 0.000 0.999 397 G CA -0.464 44.626 45.100 -0.017 0.000 0.659 397 G HN 0.284 nan 8.290 nan 0.000 0.503 398 L N 1.051 122.253 121.223 -0.035 0.000 3.108 398 L HA 0.503 4.843 4.340 0.000 0.000 0.251 398 L C 0.532 177.354 176.870 -0.081 0.000 1.315 398 L CA -0.587 54.217 54.840 -0.061 0.000 1.048 398 L CB 0.553 42.576 42.059 -0.060 0.000 1.432 398 L HN 0.223 nan 8.230 nan 0.000 0.543 399 L N 1.687 122.875 121.223 -0.059 0.000 2.319 399 L HA 0.645 4.985 4.340 0.000 0.000 0.280 399 L C 0.121 176.939 176.870 -0.086 0.000 1.099 399 L CA 0.251 55.059 54.840 -0.053 0.000 0.828 399 L CB 0.988 43.036 42.059 -0.018 0.000 1.150 399 L HN 0.207 nan 8.230 nan 0.000 0.442 400 A N 6.612 129.363 122.820 -0.115 0.000 2.359 400 A HA 0.714 5.034 4.320 0.000 0.000 0.303 400 A C -1.322 176.259 177.584 -0.005 0.000 1.066 400 A CA -0.546 51.406 52.037 -0.143 0.000 0.730 400 A CB 0.911 19.662 19.000 -0.415 0.000 1.211 400 A HN 0.700 nan 8.150 nan 0.000 0.439 401 L N 4.459 125.699 121.223 0.029 0.000 2.333 401 L HA 0.557 4.897 4.340 0.000 0.000 0.280 401 L C -2.316 174.598 176.870 0.072 0.000 1.004 401 L CA -1.956 52.930 54.840 0.076 0.000 0.820 401 L CB 2.834 44.943 42.059 0.083 0.000 1.247 401 L HN 0.518 nan 8.230 nan 0.000 0.416 402 P HA 0.411 nan 4.420 nan 0.000 0.287 402 P C -1.459 175.907 177.300 0.110 0.000 1.279 402 P CA -0.719 62.368 63.100 -0.022 0.000 0.867 402 P CB 2.656 34.173 31.700 -0.304 0.000 1.127 403 L N 2.483 123.788 121.223 0.137 0.000 2.409 403 L HA 0.560 4.900 4.340 0.000 0.000 0.272 403 L C -1.511 175.493 176.870 0.223 0.000 0.980 403 L CA -0.921 54.059 54.840 0.234 0.000 0.826 403 L CB 1.539 43.706 42.059 0.179 0.000 1.268 403 L HN 0.170 nan 8.230 nan 0.000 0.407 404 L N 4.897 126.312 121.223 0.319 0.000 2.329 404 L HA 0.968 5.308 4.340 0.000 0.000 0.279 404 L C -0.781 176.271 176.870 0.304 0.000 1.014 404 L CA -0.094 54.929 54.840 0.305 0.000 0.814 404 L CB 1.629 43.914 42.059 0.378 0.000 1.257 404 L HN 0.797 nan 8.230 nan 0.000 0.424 405 A N 2.995 125.987 122.820 0.288 0.000 2.393 405 A HA 0.966 5.286 4.320 0.000 0.000 0.306 405 A C -0.472 177.276 177.584 0.273 0.000 1.050 405 A CA 0.145 52.330 52.037 0.247 0.000 0.724 405 A CB 1.512 20.628 19.000 0.193 0.000 1.248 405 A HN 1.039 nan 8.150 nan 0.000 0.424 406 G N -0.588 108.324 108.800 0.187 0.000 2.608 406 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 406 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 406 G C -2.105 172.798 174.900 0.005 0.000 1.425 406 G CA -0.440 44.763 45.100 0.172 0.000 0.787 406 G HN 1.070 nan 8.290 nan 0.000 0.484 407 Y N 0.775 121.049 120.300 -0.043 0.000 2.350 407 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 407 Y C -1.065 174.688 175.900 -0.245 0.000 0.961 407 Y CA -0.862 57.166 58.100 -0.121 0.000 1.100 407 Y CB 2.239 40.731 38.460 0.053 0.000 1.179 407 Y HN 0.455 nan 8.280 nan 0.000 0.454 408 D N 6.711 126.758 120.400 -0.589 0.000 2.396 408 D HA 0.114 4.754 4.640 0.000 0.000 0.225 408 D C 1.010 177.060 176.300 -0.417 0.000 1.121 408 D CA -0.310 53.417 54.000 -0.454 0.000 0.853 408 D CB 0.683 41.192 40.800 -0.485 0.000 1.043 408 D HN 0.732 nan 8.370 nan 0.000 0.500 409 I N 1.040 121.367 120.570 -0.405 0.000 2.830 409 I HA -0.037 4.133 4.170 0.000 0.000 0.263 409 I C 0.459 176.409 176.117 -0.279 0.000 1.230 409 I CA 0.730 61.815 61.300 -0.359 0.000 1.480 409 I CB -0.297 37.381 38.000 -0.536 0.000 1.095 409 I HN 0.296 nan 8.210 nan 0.000 0.455 410 H N 1.507 120.519 119.070 -0.097 0.000 2.517 410 H HA 0.539 5.095 4.556 0.000 0.000 0.282 410 H C 1.100 176.382 175.328 -0.078 0.000 1.023 410 H CA -0.223 55.786 56.048 -0.064 0.000 1.169 410 H CB 0.215 29.956 29.762 -0.035 0.000 1.454 410 H HN 0.428 nan 8.280 nan 0.000 0.556 411 A N 0.464 123.248 122.820 -0.060 0.000 2.425 411 A HA 0.087 4.407 4.320 0.000 0.000 0.242 411 A C 1.644 179.196 177.584 -0.054 0.000 1.077 411 A CA 0.154 52.134 52.037 -0.095 0.000 0.781 411 A CB 0.537 19.406 19.000 -0.218 0.000 1.020 411 A HN 0.360 nan 8.150 nan 0.000 0.494 412 S N -0.212 115.462 115.700 -0.044 0.000 2.368 412 S HA -0.115 4.355 4.470 0.000 0.000 0.225 412 S C 0.706 175.287 174.600 -0.033 0.000 1.030 412 S CA 1.566 59.751 58.200 -0.027 0.000 0.999 412 S CB -0.197 62.989 63.200 -0.022 0.000 0.844 412 S HN 0.854 nan 8.310 nan 0.000 0.459 413 D N -0.760 119.607 120.400 -0.055 0.000 2.375 413 D HA 0.304 4.944 4.640 0.000 0.000 0.247 413 D C -2.273 173.981 176.300 -0.076 0.000 1.061 413 D CA -2.082 51.888 54.000 -0.049 0.000 0.834 413 D CB 2.102 42.876 40.800 -0.043 0.000 1.247 413 D HN -0.032 nan 8.370 nan 0.000 0.489 414 P HA -0.095 nan 4.420 nan 0.000 0.216 414 P C 1.354 178.650 177.300 -0.007 0.000 1.153 414 P CA 0.973 64.076 63.100 0.005 0.000 0.848 414 P CB 0.421 32.165 31.700 0.072 0.000 0.787 415 Q N -0.920 118.876 119.800 -0.007 0.000 2.124 415 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 415 Q C 2.038 177.996 176.000 -0.070 0.000 0.977 415 Q CA 1.384 57.180 55.803 -0.012 0.000 0.850 415 Q CB -1.017 27.722 28.738 0.001 0.000 0.901 415 Q HN 0.175 nan 8.270 nan 0.000 0.429 416 S N -0.310 115.333 115.700 -0.095 0.000 2.605 416 S HA 0.212 4.682 4.470 0.000 0.000 0.217 416 S C 1.539 176.012 174.600 -0.212 0.000 0.958 416 S CA 0.420 58.548 58.200 -0.119 0.000 0.919 416 S CB 0.063 63.215 63.200 -0.080 0.000 0.780 416 S HN 0.360 nan 8.310 nan 0.000 0.507 417 A N 0.931 123.549 122.820 -0.336 0.000 2.070 417 A HA 0.258 4.578 4.320 0.000 0.000 0.220 417 A C 1.427 178.630 177.584 -0.635 0.000 1.159 417 A CA 0.790 52.478 52.037 -0.581 0.000 0.656 417 A CB -1.153 17.254 19.000 -0.988 0.000 0.800 417 A HN 0.575 nan 8.150 nan 0.000 0.453 418 G N -0.012 108.511 108.800 -0.463 0.000 2.414 418 G HA2 0.397 4.357 3.960 0.000 0.000 0.236 418 G HA3 0.397 4.357 3.960 0.000 0.000 0.236 418 G C -0.031 174.701 174.900 -0.280 0.000 1.293 418 G CA -0.322 44.591 45.100 -0.310 0.000 0.869 418 G HN 0.334 nan 8.290 nan 0.000 0.556 419 R N 0.960 121.297 120.500 -0.272 0.000 2.744 419 R HA 0.525 4.865 4.340 0.000 0.000 0.279 419 R C -0.941 175.345 176.300 -0.024 0.000 0.977 419 R CA -0.791 55.168 56.100 -0.234 0.000 0.906 419 R CB 2.281 32.195 30.300 -0.643 0.000 1.197 419 R HN 0.473 nan 8.270 nan 0.000 0.463 420 I N 1.932 122.534 120.570 0.054 0.000 2.512 420 I HA 0.343 4.513 4.170 0.000 0.000 0.287 420 I C -0.758 175.438 176.117 0.132 0.000 1.069 420 I CA -0.986 60.382 61.300 0.113 0.000 1.056 420 I CB 2.442 40.478 38.000 0.061 0.000 1.229 420 I HN 0.103 nan 8.210 nan 0.000 0.429 421 V N 4.563 124.589 119.914 0.187 0.000 2.531 421 V HA 0.502 4.622 4.120 0.000 0.000 0.301 421 V C 0.086 176.223 176.094 0.071 0.000 1.034 421 V CA -0.563 61.792 62.300 0.092 0.000 0.865 421 V CB 1.850 33.717 31.823 0.073 0.000 0.995 421 V HN 0.845 nan 8.190 nan 0.000 0.424 422 S N 3.803 119.461 115.700 -0.069 0.000 2.681 422 S HA 0.898 5.368 4.470 0.000 0.000 0.299 422 S C -1.028 173.462 174.600 -0.183 0.000 1.113 422 S CA -0.588 57.636 58.200 0.040 0.000 1.013 422 S CB 1.667 64.890 63.200 0.038 0.000 1.076 422 S HN 0.378 nan 8.310 nan 0.000 0.534 423 F N 0.381 120.379 119.950 0.080 0.000 2.588 423 F HA 0.463 4.990 4.527 0.000 0.000 0.310 423 F C -0.245 175.587 175.800 0.054 0.000 1.082 423 F CA -0.859 57.192 58.000 0.085 0.000 0.929 423 F CB 1.936 40.978 39.000 0.071 0.000 1.254 423 F HN 0.766 nan 8.300 nan 0.000 0.455 424 D N 0.859 121.386 120.400 0.212 0.000 2.440 424 D HA 0.496 5.136 4.640 0.000 0.000 0.258 424 D C 0.648 177.030 176.300 0.137 0.000 1.092 424 D CA -0.698 53.378 54.000 0.127 0.000 1.016 424 D CB 1.092 41.925 40.800 0.055 0.000 1.141 424 D HN 0.539 nan 8.370 nan 0.000 0.552 425 A N -0.456 122.418 122.820 0.091 0.000 2.225 425 A HA 0.222 4.542 4.320 0.000 0.000 0.215 425 A C 1.725 179.357 177.584 0.080 0.000 1.164 425 A CA 1.381 53.468 52.037 0.083 0.000 0.710 425 A CB -0.953 18.081 19.000 0.056 0.000 0.780 425 A HN 0.658 nan 8.150 nan 0.000 0.473 426 A N -2.138 120.728 122.820 0.076 0.000 2.387 426 A HA 0.469 4.789 4.320 0.000 0.000 0.234 426 A C 1.591 179.231 177.584 0.094 0.000 1.253 426 A CA 0.955 53.032 52.037 0.067 0.000 0.894 426 A CB -0.565 18.459 19.000 0.040 0.000 0.963 426 A HN 1.722 nan 8.150 nan 0.000 0.508 427 G N -1.284 107.604 108.800 0.146 0.000 2.175 427 G HA2 -0.062 3.898 3.960 0.000 0.000 0.244 427 G HA3 -0.062 3.898 3.960 0.000 0.000 0.244 427 G C 0.730 175.798 174.900 0.280 0.000 0.982 427 G CA 0.122 45.357 45.100 0.225 0.000 0.641 427 G HN 1.448 nan 8.290 nan 0.000 0.527 428 G N 0.762 109.647 108.800 0.140 0.000 2.365 428 G HA2 0.445 4.405 3.960 0.000 0.000 0.249 428 G HA3 0.445 4.405 3.960 0.000 0.000 0.249 428 G C 0.605 175.502 174.900 -0.006 0.000 1.288 428 G CA 0.361 45.459 45.100 -0.003 0.000 0.887 428 G HN 0.962 nan 8.290 nan 0.000 0.524 429 W N 1.877 123.061 121.300 -0.194 0.000 2.719 429 W HA 0.685 5.345 4.660 -0.000 0.000 0.352 429 W C -0.970 175.342 176.519 -0.345 0.000 1.085 429 W CA -1.695 55.346 57.345 -0.506 0.000 1.187 429 W CB 1.456 30.472 29.460 -0.739 0.000 1.417 429 W HN 0.452 nan 8.180 nan 0.000 0.557 430 N N 1.200 119.829 118.700 -0.118 0.000 2.478 430 N HA 0.338 5.078 4.740 0.000 0.000 0.291 430 N C -1.817 173.714 175.510 0.036 0.000 1.090 430 N CA -0.492 52.505 53.050 -0.089 0.000 0.911 430 N CB 1.696 40.094 38.487 -0.148 0.000 1.546 430 N HN 0.459 nan 8.380 nan 0.000 0.500 431 I N 2.003 122.660 120.570 0.144 0.000 2.421 431 I HA 0.098 4.268 4.170 0.000 0.000 0.291 431 I C 0.506 176.640 176.117 0.028 0.000 1.089 431 I CA -0.328 61.050 61.300 0.129 0.000 1.354 431 I CB 0.450 38.566 38.000 0.195 0.000 1.413 431 I HN 0.555 nan 8.210 nan 0.000 0.513 432 E N 6.327 126.525 120.200 -0.004 0.000 2.417 432 E HA -0.027 4.323 4.350 0.000 0.000 0.261 432 E C 0.373 176.930 176.600 -0.072 0.000 1.000 432 E CA 0.525 56.886 56.400 -0.065 0.000 0.919 432 E CB 0.619 30.264 29.700 -0.092 0.000 0.955 432 E HN 0.355 nan 8.360 nan 0.000 0.455 433 E N 3.525 123.669 120.200 -0.094 0.000 2.473 433 E HA 0.035 4.385 4.350 0.000 0.000 0.204 433 E C 0.148 176.686 176.600 -0.103 0.000 0.994 433 E CA 0.198 56.552 56.400 -0.076 0.000 0.945 433 E CB 0.434 30.102 29.700 -0.053 0.000 0.990 433 E HN 0.626 nan 8.360 nan 0.000 0.493 434 E N 0.004 120.088 120.200 -0.193 0.000 2.465 434 E HA 0.145 4.495 4.350 0.000 0.000 0.191 434 E C 0.846 177.216 176.600 -0.383 0.000 1.053 434 E CA 0.325 56.572 56.400 -0.254 0.000 0.869 434 E CB 0.491 29.994 29.700 -0.328 0.000 0.977 434 E HN 0.304 nan 8.360 nan 0.000 0.483 435 G N 1.084 109.700 108.800 -0.308 0.000 2.284 435 G HA2 -0.287 3.673 3.960 0.000 0.000 0.230 435 G HA3 -0.287 3.673 3.960 0.000 0.000 0.230 435 G C -0.082 174.620 174.900 -0.329 0.000 1.021 435 G CA 0.403 45.310 45.100 -0.321 0.000 0.619 435 G HN 0.334 nan 8.290 nan 0.000 0.510 436 Y N -1.473 118.618 120.300 -0.348 0.000 2.655 436 Y HA 0.888 5.438 4.550 0.000 0.000 0.336 436 Y C -0.622 175.217 175.900 -0.103 0.000 1.154 436 Y CA -1.122 56.853 58.100 -0.208 0.000 1.055 436 Y CB 1.137 39.434 38.460 -0.270 0.000 1.295 436 Y HN 0.492 nan 8.280 nan 0.000 0.465 437 Q N 1.232 121.108 119.800 0.128 0.000 2.633 437 Q HA 0.854 5.194 4.340 0.000 0.000 0.289 437 Q C -2.080 174.005 176.000 0.141 0.000 0.940 437 Q CA -0.111 55.741 55.803 0.082 0.000 0.785 437 Q CB 2.402 31.151 28.738 0.018 0.000 1.467 437 Q HN 1.406 nan 8.270 nan 0.000 0.401 438 A N 0.621 123.509 122.820 0.114 0.000 2.606 438 A HA 0.895 5.215 4.320 0.000 0.000 0.293 438 A C -1.679 175.957 177.584 0.087 0.000 1.082 438 A CA -0.185 51.917 52.037 0.109 0.000 0.685 438 A CB 1.848 20.914 19.000 0.110 0.000 1.284 438 A HN 0.866 nan 8.150 nan 0.000 0.408 439 V N -0.092 119.874 119.914 0.086 0.000 3.049 439 V HA 0.905 5.025 4.120 0.000 0.000 0.309 439 V C 0.157 176.290 176.094 0.064 0.000 1.148 439 V CA 1.083 63.429 62.300 0.076 0.000 0.990 439 V CB 1.904 33.785 31.823 0.098 0.000 1.039 439 V HN 2.870 nan 8.190 nan 0.000 0.430 440 G N 3.108 111.937 108.800 0.049 0.000 2.423 440 G HA2 0.034 3.994 3.960 0.000 0.000 0.684 440 G HA3 0.034 3.994 3.960 0.000 0.000 0.684 440 G C 0.489 175.407 174.900 0.031 0.000 1.309 440 G CA 0.321 45.446 45.100 0.042 0.000 0.950 440 G HN 1.995 nan 8.290 nan 0.000 0.587 441 S N -1.247 114.474 115.700 0.036 0.000 2.500 441 S HA 0.207 4.677 4.470 0.000 0.000 0.239 441 S C 1.865 176.505 174.600 0.068 0.000 0.989 441 S CA 1.820 60.043 58.200 0.038 0.000 0.951 441 S CB 0.168 63.396 63.200 0.048 0.000 0.759 441 S HN 2.123 nan 8.310 nan 0.000 0.523 442 G N 0.960 109.816 108.800 0.093 0.000 3.519 442 G HA2 0.259 4.219 3.960 0.000 0.000 0.269 442 G HA3 0.259 4.219 3.960 0.000 0.000 0.269 442 G C 1.129 176.091 174.900 0.104 0.000 1.028 442 G CA 0.282 45.498 45.100 0.194 0.000 0.809 442 G HN 0.589 nan 8.290 nan 0.000 0.521 443 S N 0.373 116.086 115.700 0.021 0.000 2.399 443 S HA -0.077 4.393 4.470 0.000 0.000 0.231 443 S C 2.165 176.745 174.600 -0.033 0.000 1.022 443 S CA 0.719 58.930 58.200 0.018 0.000 0.983 443 S CB -0.180 63.032 63.200 0.021 0.000 0.803 443 S HN 0.109 nan 8.310 nan 0.000 0.480 444 L N 0.659 121.771 121.223 -0.185 0.000 2.005 444 L HA 0.129 4.469 4.340 0.000 0.000 0.207 444 L C 2.302 179.073 176.870 -0.165 0.000 1.072 444 L CA 1.604 56.297 54.840 -0.246 0.000 0.744 444 L CB -1.130 40.659 42.059 -0.451 0.000 0.895 444 L HN 0.253 nan 8.230 nan 0.000 0.433 445 F N -0.486 119.482 119.950 0.029 0.000 2.126 445 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 445 F C 2.505 178.321 175.800 0.027 0.000 1.096 445 F CA 1.108 59.123 58.000 0.024 0.000 1.255 445 F CB -1.573 37.435 39.000 0.013 0.000 0.997 445 F HN 0.097 nan 8.300 nan 0.000 0.479 446 A N -0.166 122.771 122.820 0.195 0.000 1.933 446 A HA -0.178 4.142 4.320 0.000 0.000 0.218 446 A C 2.256 179.884 177.584 0.074 0.000 1.175 446 A CA 1.558 53.669 52.037 0.123 0.000 0.628 446 A CB -0.627 18.440 19.000 0.113 0.000 0.814 446 A HN 0.341 nan 8.150 nan 0.000 0.444 447 K N -0.308 120.145 120.400 0.089 0.000 2.097 447 K HA -0.037 4.283 4.320 0.000 0.000 0.205 447 K C 2.266 178.911 176.600 0.076 0.000 1.050 447 K CA 1.343 57.705 56.287 0.125 0.000 0.938 447 K CB -0.127 32.475 32.500 0.170 0.000 0.718 447 K HN 0.412 nan 8.250 nan 0.000 0.442 448 S N 0.351 116.096 115.700 0.074 0.000 2.423 448 S HA -0.114 4.356 4.470 0.000 0.000 0.231 448 S C 1.946 176.568 174.600 0.037 0.000 1.014 448 S CA 1.177 59.418 58.200 0.069 0.000 0.965 448 S CB -0.078 63.177 63.200 0.091 0.000 0.785 448 S HN 0.303 nan 8.310 nan 0.000 0.495 449 S N 1.381 117.101 115.700 0.034 0.000 2.357 449 S HA 0.029 4.499 4.470 0.000 0.000 0.221 449 S C 1.908 176.467 174.600 -0.068 0.000 1.031 449 S CA 0.926 59.134 58.200 0.015 0.000 0.982 449 S CB -0.302 62.928 63.200 0.050 0.000 0.853 449 S HN 0.440 nan 8.310 nan 0.000 0.458 450 M N 1.042 120.531 119.600 -0.184 0.000 2.213 450 M HA -0.077 4.403 4.480 0.000 0.000 0.263 450 M C 2.318 178.311 176.300 -0.513 0.000 1.062 450 M CA 1.336 56.384 55.300 -0.420 0.000 1.105 450 M CB -0.366 31.772 32.600 -0.770 0.000 1.385 450 M HN 0.332 nan 8.290 nan 0.000 0.417 451 K N 0.690 120.874 120.400 -0.360 0.000 2.103 451 K HA -0.174 4.146 4.320 0.000 0.000 0.207 451 K C 1.728 178.337 176.600 0.014 0.000 1.048 451 K CA 1.233 57.479 56.287 -0.068 0.000 0.930 451 K CB 0.167 32.720 32.500 0.088 0.000 0.716 451 K HN 0.128 nan 8.250 nan 0.000 0.444 452 K N 0.215 120.612 120.400 -0.004 0.000 2.361 452 K HA 0.041 4.361 4.320 0.000 0.000 0.196 452 K C 1.756 178.369 176.600 0.021 0.000 1.039 452 K CA 0.547 56.848 56.287 0.023 0.000 1.001 452 K CB 0.368 32.881 32.500 0.023 0.000 0.795 452 K HN 0.263 nan 8.250 nan 0.000 0.495 453 L N -1.036 120.189 121.223 0.004 0.000 2.609 453 L HA 0.090 4.430 4.340 0.000 0.000 0.230 453 L C 1.893 178.793 176.870 0.051 0.000 1.087 453 L CA -0.043 54.806 54.840 0.015 0.000 0.874 453 L CB -0.174 41.886 42.059 0.002 0.000 1.114 453 L HN -0.043 nan 8.230 nan 0.000 0.488 454 Y N 1.877 122.127 120.300 -0.083 0.000 2.241 454 Y HA -0.313 4.237 4.550 0.000 0.000 0.286 454 Y C 2.803 178.721 175.900 0.030 0.000 1.166 454 Y CA 1.382 59.468 58.100 -0.024 0.000 1.203 454 Y CB -0.267 38.204 38.460 0.019 0.000 0.977 454 Y HN 0.285 nan 8.280 nan 0.000 0.529 455 S N -0.858 114.822 115.700 -0.034 0.000 2.469 455 S HA -0.220 4.250 4.470 0.000 0.000 0.238 455 S C 1.540 176.070 174.600 -0.117 0.000 0.998 455 S CA 1.274 59.416 58.200 -0.096 0.000 0.957 455 S CB -0.483 62.710 63.200 -0.011 0.000 0.764 455 S HN 0.678 nan 8.310 nan 0.000 0.514 456 Q N 0.562 120.306 119.800 -0.094 0.000 2.425 456 Q HA 0.227 4.567 4.340 0.000 0.000 0.204 456 Q C -0.282 175.660 176.000 -0.097 0.000 0.933 456 Q CA 0.095 55.854 55.803 -0.074 0.000 0.939 456 Q CB 0.173 28.886 28.738 -0.041 0.000 1.044 456 Q HN 0.395 nan 8.270 nan 0.000 0.513 457 V N 2.224 122.037 119.914 -0.169 0.000 2.397 457 V HA 0.000 4.120 4.120 0.000 0.000 0.262 457 V C 1.124 177.146 176.094 -0.119 0.000 1.047 457 V CA 0.934 63.152 62.300 -0.137 0.000 1.003 457 V CB 0.683 32.406 31.823 -0.166 0.000 1.037 457 V HN 0.383 nan 8.190 nan 0.000 0.480 458 T N -0.185 114.337 114.554 -0.054 0.000 2.975 458 T HA 0.282 4.632 4.350 0.000 0.000 0.257 458 T C 0.125 174.839 174.700 0.024 0.000 1.003 458 T CA 0.378 62.464 62.100 -0.023 0.000 0.932 458 T CB 0.248 69.099 68.868 -0.029 0.000 1.087 458 T HN 0.721 nan 8.240 nan 0.000 0.512 459 D N -1.306 119.095 120.400 0.002 0.000 2.779 459 D HA 0.465 5.105 4.640 0.000 0.000 0.331 459 D C 1.335 177.422 176.300 -0.356 0.000 1.331 459 D CA -0.300 53.681 54.000 -0.032 0.000 0.866 459 D CB 0.278 41.048 40.800 -0.049 0.000 1.409 459 D HN -0.067 nan 8.370 nan 0.000 0.486 460 G N -0.660 107.701 108.800 -0.731 0.000 2.442 460 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 460 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 460 G C 1.025 175.634 174.900 -0.486 0.000 1.141 460 G CA 1.408 45.819 45.100 -1.147 0.000 0.763 460 G HN 0.605 nan 8.290 nan 0.000 0.554 461 D N 0.180 120.417 120.400 -0.271 0.000 2.137 461 D HA -0.082 4.558 4.640 0.000 0.000 0.202 461 D C 2.854 179.082 176.300 -0.121 0.000 0.970 461 D CA 1.399 55.302 54.000 -0.161 0.000 0.837 461 D CB 0.032 40.766 40.800 -0.110 0.000 0.981 461 D HN 0.364 nan 8.370 nan 0.000 0.475 462 S N -0.929 114.703 115.700 -0.112 0.000 2.402 462 S HA -0.039 4.431 4.470 0.000 0.000 0.229 462 S C 2.233 176.806 174.600 -0.046 0.000 1.021 462 S CA 0.908 59.066 58.200 -0.069 0.000 0.974 462 S CB -0.758 62.407 63.200 -0.059 0.000 0.800 462 S HN 0.280 nan 8.310 nan 0.000 0.484 463 G N 1.760 110.521 108.800 -0.065 0.000 2.408 463 G HA2 -0.059 3.901 3.960 0.000 0.000 0.217 463 G HA3 -0.059 3.901 3.960 0.000 0.000 0.217 463 G C 1.348 176.269 174.900 0.034 0.000 1.150 463 G CA 0.834 45.951 45.100 0.027 0.000 0.776 463 G HN 0.473 nan 8.290 nan 0.000 0.542 464 L N 0.363 121.568 121.223 -0.031 0.000 2.141 464 L HA 0.190 4.530 4.340 0.000 0.000 0.209 464 L C 2.642 179.513 176.870 0.001 0.000 1.094 464 L CA 1.728 56.563 54.840 -0.007 0.000 0.763 464 L CB -0.369 41.665 42.059 -0.042 0.000 0.908 464 L HN 0.197 nan 8.230 nan 0.000 0.437 465 R N -1.025 119.465 120.500 -0.018 0.000 2.075 465 R HA -0.101 4.239 4.340 0.000 0.000 0.232 465 R C 2.057 178.361 176.300 0.006 0.000 1.126 465 R CA 1.743 57.833 56.100 -0.016 0.000 0.963 465 R CB -0.269 30.011 30.300 -0.034 0.000 0.858 465 R HN 0.339 nan 8.270 nan 0.000 0.435 466 V N 1.304 121.230 119.914 0.020 0.000 2.343 466 V HA -0.225 3.895 4.120 0.000 0.000 0.247 466 V C 2.528 178.655 176.094 0.053 0.000 1.051 466 V CA 1.845 64.168 62.300 0.037 0.000 1.036 466 V CB -0.699 31.161 31.823 0.062 0.000 0.654 466 V HN 0.529 nan 8.190 nan 0.000 0.451 467 A N -0.079 122.782 122.820 0.070 0.000 1.865 467 A HA -0.196 4.124 4.320 0.000 0.000 0.217 467 A C 2.392 180.024 177.584 0.080 0.000 1.191 467 A CA 2.342 54.428 52.037 0.082 0.000 0.623 467 A CB -0.806 18.249 19.000 0.092 0.000 0.826 467 A HN 0.340 nan 8.150 nan 0.000 0.444 468 V N -0.104 119.852 119.914 0.070 0.000 2.407 468 V HA -0.258 3.862 4.120 0.000 0.000 0.248 468 V C 2.504 178.664 176.094 0.110 0.000 1.055 468 V CA 2.322 64.674 62.300 0.087 0.000 1.049 468 V CB -0.723 31.135 31.823 0.059 0.000 0.662 468 V HN 0.771 nan 8.190 nan 0.000 0.455 469 E N 0.112 120.355 120.200 0.073 0.000 2.106 469 E HA -0.186 4.164 4.350 0.000 0.000 0.192 469 E C 2.243 178.925 176.600 0.136 0.000 0.984 469 E CA 1.158 57.608 56.400 0.084 0.000 0.806 469 E CB -0.201 29.514 29.700 0.024 0.000 0.750 469 E HN 0.577 nan 8.360 nan 0.000 0.458 470 A N 0.982 123.861 122.820 0.097 0.000 1.877 470 A HA -0.161 4.160 4.320 0.000 0.000 0.216 470 A C 2.170 179.826 177.584 0.119 0.000 1.186 470 A CA 1.106 53.198 52.037 0.092 0.000 0.620 470 A CB -0.673 18.362 19.000 0.058 0.000 0.822 470 A HN 0.305 nan 8.150 nan 0.000 0.443 471 L N -2.218 119.079 121.223 0.124 0.000 2.083 471 L HA -0.208 4.132 4.340 0.000 0.000 0.209 471 L C 2.591 179.533 176.870 0.119 0.000 1.083 471 L CA 1.809 56.718 54.840 0.116 0.000 0.752 471 L CB -0.621 41.506 42.059 0.114 0.000 0.899 471 L HN 0.606 nan 8.230 nan 0.000 0.433 472 Y N 0.965 121.289 120.300 0.040 0.000 2.181 472 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 472 Y C 2.405 178.312 175.900 0.012 0.000 1.146 472 Y CA 1.763 59.880 58.100 0.027 0.000 1.164 472 Y CB -0.110 38.367 38.460 0.029 0.000 0.982 472 Y HN 0.200 nan 8.280 nan 0.000 0.515 473 D N -0.115 120.380 120.400 0.159 0.000 2.144 473 D HA -0.166 4.474 4.640 0.000 0.000 0.199 473 D C 2.223 178.510 176.300 -0.021 0.000 0.984 473 D CA 1.296 55.337 54.000 0.069 0.000 0.834 473 D CB -0.326 40.545 40.800 0.117 0.000 0.955 473 D HN 0.498 nan 8.370 nan 0.000 0.465 474 A N 1.194 124.038 122.820 0.040 0.000 1.877 474 A HA -0.056 4.264 4.320 0.000 0.000 0.216 474 A C 2.340 179.895 177.584 -0.047 0.000 1.186 474 A CA 2.137 54.222 52.037 0.080 0.000 0.620 474 A CB -0.668 18.408 19.000 0.126 0.000 0.822 474 A HN 0.232 nan 8.150 nan 0.000 0.443 475 A N -0.446 122.311 122.820 -0.105 0.000 1.972 475 A HA -0.172 4.148 4.320 0.000 0.000 0.219 475 A C 1.819 179.255 177.584 -0.247 0.000 1.169 475 A CA 2.031 53.968 52.037 -0.166 0.000 0.635 475 A CB -0.599 18.283 19.000 -0.197 0.000 0.810 475 A HN 0.473 nan 8.150 nan 0.000 0.446 476 D N -0.380 119.826 120.400 -0.324 0.000 2.178 476 D HA -0.105 4.535 4.640 0.000 0.000 0.201 476 D C 0.939 177.062 176.300 -0.295 0.000 0.980 476 D CA 1.318 55.131 54.000 -0.312 0.000 0.842 476 D CB -0.017 40.612 40.800 -0.285 0.000 0.948 476 D HN 0.399 nan 8.370 nan 0.000 0.472 477 D N -0.964 119.190 120.400 -0.411 0.000 2.454 477 D HA 0.025 4.665 4.640 0.000 0.000 0.219 477 D C -0.306 175.722 176.300 -0.452 0.000 1.081 477 D CA 0.087 53.716 54.000 -0.619 0.000 0.867 477 D CB 0.414 40.398 40.800 -1.360 0.000 1.054 477 D HN 0.153 nan 8.370 nan 0.000 0.500 478 D N 0.095 120.356 120.400 -0.233 0.000 2.441 478 D HA 0.074 4.714 4.640 0.000 0.000 0.231 478 D C 1.229 177.513 176.300 -0.026 0.000 1.073 478 D CA -0.325 53.674 54.000 -0.003 0.000 0.850 478 D CB 1.258 42.167 40.800 0.181 0.000 1.062 478 D HN -0.182 nan 8.370 nan 0.000 0.524 479 S N 2.585 118.270 115.700 -0.025 0.000 2.469 479 S HA -0.147 4.323 4.470 0.000 0.000 0.238 479 S C 1.743 176.333 174.600 -0.016 0.000 0.998 479 S CA 0.680 58.861 58.200 -0.032 0.000 0.957 479 S CB -0.143 63.041 63.200 -0.026 0.000 0.764 479 S HN 0.436 nan 8.310 nan 0.000 0.514 480 A N 0.558 123.381 122.820 0.007 0.000 2.238 480 A HA 0.350 4.670 4.320 0.000 0.000 0.208 480 A C 0.854 178.443 177.584 0.009 0.000 1.177 480 A CA 0.203 52.246 52.037 0.010 0.000 0.804 480 A CB -0.231 18.782 19.000 0.022 0.000 0.823 480 A HN 0.439 nan 8.150 nan 0.000 0.482 481 T N 0.302 114.859 114.554 0.004 0.000 2.797 481 T HA 0.526 4.876 4.350 0.000 0.000 0.279 481 T C 0.295 174.978 174.700 -0.028 0.000 0.991 481 T CA -0.035 62.067 62.100 0.002 0.000 0.979 481 T CB 1.548 70.430 68.868 0.023 0.000 0.943 481 T HN 0.310 nan 8.240 nan 0.000 0.444 482 G N 1.620 110.405 108.800 -0.025 0.000 2.353 482 G HA2 0.541 4.501 3.960 0.000 0.000 0.284 482 G HA3 0.541 4.501 3.960 0.000 0.000 0.284 482 G C 0.459 175.328 174.900 -0.052 0.000 1.172 482 G CA -0.560 44.514 45.100 -0.044 0.000 0.854 482 G HN 0.858 nan 8.290 nan 0.000 0.485 483 G N 1.791 110.541 108.800 -0.083 0.000 2.588 483 G HA2 0.560 4.520 3.960 0.000 0.000 0.281 483 G HA3 0.560 4.520 3.960 0.000 0.000 0.281 483 G C -2.385 172.492 174.900 -0.039 0.000 1.236 483 G CA -1.072 43.979 45.100 -0.082 0.000 0.969 483 G HN 0.524 nan 8.290 nan 0.000 0.504 484 P HA 0.107 nan 4.420 nan 0.000 0.265 484 P C -0.784 176.402 177.300 -0.190 0.000 1.193 484 P CA 0.072 63.135 63.100 -0.062 0.000 0.765 484 P CB 0.744 32.560 31.700 0.193 0.000 0.823 485 D N 3.417 123.573 120.400 -0.405 0.000 2.473 485 D HA 0.094 4.734 4.640 0.000 0.000 0.226 485 D C 0.663 176.754 176.300 -0.349 0.000 1.089 485 D CA -0.352 53.474 54.000 -0.290 0.000 0.883 485 D CB 0.516 41.173 40.800 -0.237 0.000 1.029 485 D HN -0.026 nan 8.370 nan 0.000 0.517 486 L N 3.805 124.929 121.223 -0.164 0.000 2.156 486 L HA -0.075 4.265 4.340 0.000 0.000 0.208 486 L C 2.423 179.274 176.870 -0.031 0.000 1.095 486 L CA 0.843 55.654 54.840 -0.048 0.000 0.770 486 L CB -0.545 41.543 42.059 0.048 0.000 0.914 486 L HN 0.338 nan 8.230 nan 0.000 0.439 487 V N -0.488 119.399 119.914 -0.045 0.000 2.295 487 V HA -0.250 3.870 4.120 0.000 0.000 0.246 487 V C 2.410 178.482 176.094 -0.036 0.000 1.049 487 V CA 1.675 63.959 62.300 -0.028 0.000 1.024 487 V CB -0.479 31.327 31.823 -0.029 0.000 0.648 487 V HN 0.418 nan 8.190 nan 0.000 0.447 488 R N -0.283 120.175 120.500 -0.071 0.000 2.300 488 R HA 0.257 4.597 4.340 0.000 0.000 0.199 488 R C 1.490 177.749 176.300 -0.069 0.000 0.920 488 R CA 0.633 56.695 56.100 -0.064 0.000 1.046 488 R CB 0.231 30.486 30.300 -0.075 0.000 0.984 488 R HN 0.570 nan 8.270 nan 0.000 0.493 489 G N 2.054 110.785 108.800 -0.113 0.000 2.225 489 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 489 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 489 G C -0.029 174.773 174.900 -0.164 0.000 1.060 489 G CA -0.043 45.030 45.100 -0.045 0.000 0.833 489 G HN 0.240 nan 8.290 nan 0.000 0.498 490 I N -0.327 119.968 120.570 -0.459 0.000 2.354 490 I HA 0.692 4.862 4.170 0.000 0.000 0.292 490 I C 0.028 175.738 176.117 -0.680 0.000 0.989 490 I CA -0.908 60.186 61.300 -0.343 0.000 1.188 490 I CB 1.055 38.938 38.000 -0.194 0.000 1.342 490 I HN -0.016 nan 8.210 nan 0.000 0.457 491 F N 5.392 125.348 119.950 0.011 0.000 2.620 491 F HA 0.578 5.105 4.527 0.000 0.000 0.320 491 F C -2.265 173.543 175.800 0.014 0.000 1.069 491 F CA -2.474 55.537 58.000 0.018 0.000 0.953 491 F CB 0.914 39.925 39.000 0.018 0.000 1.322 491 F HN 0.190 nan 8.300 nan 0.000 0.479 492 P HA 0.106 nan 4.420 nan 0.000 0.269 492 P C -0.475 176.890 177.300 0.108 0.000 1.217 492 P CA -0.046 63.128 63.100 0.123 0.000 0.783 492 P CB 0.408 32.185 31.700 0.128 0.000 0.898 493 T N -1.333 113.256 114.554 0.059 0.000 2.948 493 T HA 0.841 5.191 4.350 0.000 0.000 0.285 493 T C -0.632 174.090 174.700 0.037 0.000 1.019 493 T CA -0.794 61.328 62.100 0.038 0.000 1.013 493 T CB 1.567 70.434 68.868 -0.003 0.000 1.117 493 T HN 0.477 nan 8.240 nan 0.000 0.533 494 A N 0.548 123.386 122.820 0.031 0.000 2.604 494 A HA 0.693 5.013 4.320 0.000 0.000 0.295 494 A C -1.364 176.244 177.584 0.040 0.000 1.067 494 A CA -0.792 51.270 52.037 0.042 0.000 0.683 494 A CB 1.602 20.630 19.000 0.047 0.000 1.281 494 A HN 0.932 nan 8.150 nan 0.000 0.407 495 V N 2.105 122.056 119.914 0.061 0.000 2.656 495 V HA 0.553 4.673 4.120 0.000 0.000 0.307 495 V C -0.554 175.596 176.094 0.093 0.000 1.051 495 V CA -0.337 62.002 62.300 0.066 0.000 0.893 495 V CB 1.784 33.653 31.823 0.075 0.000 0.999 495 V HN 0.754 nan 8.190 nan 0.000 0.426 496 I N 5.099 125.722 120.570 0.088 0.000 2.474 496 I HA 0.571 4.741 4.170 0.000 0.000 0.294 496 I C -0.897 175.295 176.117 0.126 0.000 1.005 496 I CA -0.577 60.804 61.300 0.135 0.000 1.113 496 I CB 1.999 40.069 38.000 0.115 0.000 1.289 496 I HN 0.430 nan 8.210 nan 0.000 0.436 497 I N 5.008 125.680 120.570 0.170 0.000 2.533 497 I HA 0.415 4.585 4.170 0.000 0.000 0.290 497 I C -1.223 174.970 176.117 0.127 0.000 1.056 497 I CA -0.553 60.824 61.300 0.127 0.000 1.057 497 I CB 1.985 40.085 38.000 0.168 0.000 1.240 497 I HN 0.557 nan 8.210 nan 0.000 0.423 498 D N 4.293 124.681 120.400 -0.019 0.000 2.867 498 D HA 0.430 5.070 4.640 0.000 0.000 0.308 498 D C 0.709 176.581 176.300 -0.713 0.000 1.202 498 D CA -0.504 53.361 54.000 -0.225 0.000 1.035 498 D CB 0.814 41.602 40.800 -0.019 0.000 1.427 498 D HN 0.386 nan 8.370 nan 0.000 0.570 499 A N -0.593 121.732 122.820 -0.825 0.000 2.076 499 A HA -0.147 4.173 4.320 0.000 0.000 0.220 499 A C 1.171 178.678 177.584 -0.129 0.000 1.160 499 A CA 1.694 53.347 52.037 -0.640 0.000 0.653 499 A CB -0.751 18.104 19.000 -0.242 0.000 0.801 499 A HN 0.513 nan 8.150 nan 0.000 0.455 500 D N -0.858 119.482 120.400 -0.101 0.000 2.340 500 D HA 0.357 4.997 4.640 0.000 0.000 0.220 500 D C 1.037 177.262 176.300 -0.125 0.000 1.039 500 D CA 1.251 55.224 54.000 -0.045 0.000 0.866 500 D CB 0.190 40.965 40.800 -0.043 0.000 0.913 500 D HN 0.616 nan 8.370 nan 0.000 0.523 501 G N 0.398 109.071 108.800 -0.211 0.000 2.541 501 G HA2 0.129 4.090 3.960 0.000 0.000 0.686 501 G HA3 0.129 4.090 3.960 0.000 0.000 0.686 501 G C -0.693 174.054 174.900 -0.255 0.000 1.286 501 G CA -0.522 44.257 45.100 -0.534 0.000 0.894 501 G HN 0.308 nan 8.290 nan 0.000 0.575 502 A N -0.715 121.958 122.820 -0.244 0.000 2.366 502 A HA 0.754 5.074 4.320 0.000 0.000 0.272 502 A C 0.220 177.771 177.584 -0.056 0.000 1.135 502 A CA 0.127 52.117 52.037 -0.078 0.000 0.804 502 A CB 0.991 19.972 19.000 -0.031 0.000 1.064 502 A HN 1.924 nan 8.150 nan 0.000 0.499 503 V N 3.116 123.022 119.914 -0.014 0.000 2.709 503 V HA 0.252 4.372 4.120 0.000 0.000 0.308 503 V C -0.629 175.471 176.094 0.010 0.000 1.062 503 V CA -1.005 61.289 62.300 -0.010 0.000 0.901 503 V CB 2.104 33.918 31.823 -0.015 0.000 1.003 503 V HN 0.924 nan 8.190 nan 0.000 0.425 504 D N 2.195 122.599 120.400 0.007 0.000 2.389 504 D HA 0.238 4.878 4.640 0.000 0.000 0.247 504 D C -0.141 176.163 176.300 0.007 0.000 1.128 504 D CA 0.191 54.197 54.000 0.011 0.000 0.884 504 D CB 2.024 42.829 40.800 0.007 0.000 1.194 504 D HN 0.234 nan 8.370 nan 0.000 0.441 505 V N 4.575 124.494 119.914 0.009 0.000 2.583 505 V HA 0.154 4.274 4.120 0.000 0.000 0.287 505 V C -1.876 174.215 176.094 -0.006 0.000 1.051 505 V CA -1.321 60.979 62.300 0.000 0.000 1.010 505 V CB 0.957 32.782 31.823 0.003 0.000 0.988 505 V HN 0.422 nan 8.190 nan 0.000 0.478 506 P HA 0.108 nan 4.420 nan 0.000 0.271 506 P C 0.864 178.146 177.300 -0.029 0.000 1.220 506 P CA -0.076 63.013 63.100 -0.019 0.000 0.768 506 P CB 0.653 32.338 31.700 -0.026 0.000 0.848 507 E N 2.491 122.682 120.200 -0.015 0.000 2.086 507 E HA -0.273 4.077 4.350 0.000 0.000 0.200 507 E C 1.608 178.143 176.600 -0.109 0.000 1.012 507 E CA 2.146 58.534 56.400 -0.021 0.000 0.812 507 E CB -0.167 29.555 29.700 0.036 0.000 0.743 507 E HN 0.535 nan 8.360 nan 0.000 0.453 508 S N 0.373 116.018 115.700 -0.092 0.000 2.387 508 S HA -0.272 4.198 4.470 0.000 0.000 0.230 508 S C 1.996 176.501 174.600 -0.158 0.000 1.035 508 S CA 1.463 59.585 58.200 -0.129 0.000 1.014 508 S CB -0.436 62.718 63.200 -0.077 0.000 0.836 508 S HN 0.191 nan 8.310 nan 0.000 0.466 509 R N 1.379 121.808 120.500 -0.118 0.000 2.075 509 R HA 0.213 4.553 4.340 0.000 0.000 0.232 509 R C 2.158 178.372 176.300 -0.145 0.000 1.126 509 R CA 1.594 57.627 56.100 -0.111 0.000 0.963 509 R CB -0.850 29.405 30.300 -0.075 0.000 0.858 509 R HN 0.576 nan 8.270 nan 0.000 0.435 510 I N 0.361 120.840 120.570 -0.152 0.000 2.226 510 I HA -0.223 3.947 4.170 0.000 0.000 0.245 510 I C 2.305 178.214 176.117 -0.347 0.000 1.100 510 I CA 1.363 62.567 61.300 -0.159 0.000 1.374 510 I CB -0.384 37.575 38.000 -0.068 0.000 1.057 510 I HN 0.298 nan 8.210 nan 0.000 0.413 511 A N 0.452 122.884 122.820 -0.647 0.000 1.933 511 A HA -0.233 4.087 4.320 0.000 0.000 0.218 511 A C 2.196 179.451 177.584 -0.548 0.000 1.175 511 A CA 1.774 53.086 52.037 -1.207 0.000 0.628 511 A CB -0.569 17.703 19.000 -1.213 0.000 0.814 511 A HN 0.471 nan 8.150 nan 0.000 0.444 512 E N -0.520 119.490 120.200 -0.317 0.000 2.031 512 E HA -0.164 4.186 4.350 0.000 0.000 0.193 512 E C 1.850 178.364 176.600 -0.142 0.000 0.994 512 E CA 1.067 57.359 56.400 -0.181 0.000 0.800 512 E CB -0.280 29.341 29.700 -0.132 0.000 0.752 512 E HN 0.378 nan 8.360 nan 0.000 0.447 513 L N 0.927 122.068 121.223 -0.137 0.000 2.042 513 L HA -0.189 4.151 4.340 0.000 0.000 0.210 513 L C 2.347 179.166 176.870 -0.084 0.000 1.076 513 L CA 1.888 56.671 54.840 -0.095 0.000 0.749 513 L CB -1.364 40.650 42.059 -0.076 0.000 0.893 513 L HN 0.104 nan 8.230 nan 0.000 0.432 514 A N -0.758 122.015 122.820 -0.079 0.000 1.877 514 A HA -0.207 4.113 4.320 0.000 0.000 0.216 514 A C 2.463 180.048 177.584 0.002 0.000 1.186 514 A CA 1.478 53.525 52.037 0.016 0.000 0.620 514 A CB -0.438 18.687 19.000 0.208 0.000 0.822 514 A HN 0.345 nan 8.150 nan 0.000 0.443 515 R N -0.534 119.962 120.500 -0.006 0.000 2.091 515 R HA -0.106 4.234 4.340 0.000 0.000 0.238 515 R C 2.479 178.753 176.300 -0.043 0.000 1.136 515 R CA 1.206 57.311 56.100 0.008 0.000 0.959 515 R CB -0.487 29.813 30.300 0.001 0.000 0.856 515 R HN 0.529 nan 8.270 nan 0.000 0.437 516 A N 1.256 124.036 122.820 -0.067 0.000 1.877 516 A HA -0.171 4.149 4.320 0.000 0.000 0.216 516 A C 2.153 179.673 177.584 -0.107 0.000 1.186 516 A CA 1.326 53.318 52.037 -0.075 0.000 0.620 516 A CB -0.509 18.448 19.000 -0.073 0.000 0.822 516 A HN 0.186 nan 8.150 nan 0.000 0.443 517 I N -0.260 120.221 120.570 -0.150 0.000 2.163 517 I HA -0.288 3.882 4.170 0.000 0.000 0.243 517 I C 2.330 178.251 176.117 -0.327 0.000 1.085 517 I CA 1.490 62.638 61.300 -0.253 0.000 1.347 517 I CB -0.297 37.498 38.000 -0.342 0.000 1.044 517 I HN 0.330 nan 8.210 nan 0.000 0.408 518 I N 0.261 120.658 120.570 -0.288 0.000 2.179 518 I HA -0.290 3.880 4.170 0.000 0.000 0.242 518 I C 2.468 178.533 176.117 -0.087 0.000 1.088 518 I CA 1.495 62.683 61.300 -0.188 0.000 1.357 518 I CB -0.465 37.518 38.000 -0.028 0.000 1.051 518 I HN 0.249 nan 8.210 nan 0.000 0.409 519 E N 0.243 120.404 120.200 -0.065 0.000 2.085 519 E HA -0.253 4.097 4.350 0.000 0.000 0.194 519 E C 2.298 178.870 176.600 -0.047 0.000 0.994 519 E CA 1.680 58.056 56.400 -0.040 0.000 0.801 519 E CB -0.110 29.569 29.700 -0.035 0.000 0.743 519 E HN 0.339 nan 8.360 nan 0.000 0.453 520 S N 0.294 115.952 115.700 -0.070 0.000 2.359 520 S HA -0.157 4.313 4.470 0.000 0.000 0.224 520 S C 1.875 176.445 174.600 -0.050 0.000 1.035 520 S CA 0.990 59.153 58.200 -0.062 0.000 1.018 520 S CB -0.032 63.120 63.200 -0.079 0.000 0.876 520 S HN 0.124 nan 8.310 nan 0.000 0.448 521 R N 1.380 121.840 120.500 -0.067 0.000 2.237 521 R HA 0.218 4.558 4.340 0.000 0.000 0.219 521 R C 1.214 177.515 176.300 0.002 0.000 1.080 521 R CA 0.191 56.277 56.100 -0.024 0.000 0.995 521 R CB -1.091 29.204 30.300 -0.007 0.000 0.875 521 R HN 0.341 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.204 58.200 0.006 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