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 2fhg_1_X 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 0.000 174.736 174.700 0.059 0.000 1.109 301 T CA 0.000 62.128 62.100 0.047 0.000 1.349 301 T CB 0.000 68.898 68.868 0.051 0.000 0.612 302 T N 3.160 117.752 114.554 0.063 0.000 3.395 302 T HA 0.517 4.867 4.350 0.000 0.000 0.330 302 T C -0.924 173.822 174.700 0.077 0.000 1.076 302 T CA -0.672 61.473 62.100 0.075 0.000 1.070 302 T CB 0.669 69.588 68.868 0.084 0.000 1.119 302 T HN 0.454 nan 8.240 nan 0.000 0.462 303 I N 2.802 123.421 120.570 0.082 0.000 2.562 303 I HA 0.784 4.954 4.170 0.000 0.000 0.301 303 I C -0.283 175.889 176.117 0.092 0.000 1.003 303 I CA -1.191 60.162 61.300 0.088 0.000 1.127 303 I CB 1.788 39.845 38.000 0.096 0.000 1.304 303 I HN 0.396 nan 8.210 nan 0.000 0.446 304 V N 3.665 123.640 119.914 0.101 0.000 2.851 304 V HA 0.858 4.978 4.120 0.000 0.000 0.307 304 V C -1.061 175.107 176.094 0.123 0.000 1.129 304 V CA -0.309 62.056 62.300 0.108 0.000 0.932 304 V CB 2.021 33.915 31.823 0.117 0.000 1.024 304 V HN 0.982 nan 8.190 nan 0.000 0.426 305 A N 6.437 129.335 122.820 0.129 0.000 2.365 305 A HA 0.955 5.275 4.320 0.000 0.000 0.318 305 A C -1.496 176.189 177.584 0.168 0.000 1.091 305 A CA -0.638 51.488 52.037 0.148 0.000 0.763 305 A CB 1.641 20.728 19.000 0.145 0.000 1.248 305 A HN 0.901 nan 8.150 nan 0.000 0.442 306 L N 1.126 122.467 121.223 0.197 0.000 2.381 306 L HA 0.552 4.893 4.340 0.000 0.000 0.268 306 L C -0.241 176.790 176.870 0.268 0.000 0.997 306 L CA -0.594 54.392 54.840 0.244 0.000 0.818 306 L CB 2.443 44.672 42.059 0.282 0.000 1.310 306 L HN 0.791 nan 8.230 nan 0.000 0.416 307 K N 2.716 123.282 120.400 0.278 0.000 2.307 307 K HA 0.472 4.792 4.320 0.000 0.000 0.263 307 K C -1.492 175.288 176.600 0.300 0.000 0.973 307 K CA -0.486 55.926 56.287 0.207 0.000 0.846 307 K CB 1.158 33.748 32.500 0.150 0.000 1.100 307 K HN 0.431 nan 8.250 nan 0.000 0.438 308 Y N 2.114 122.501 120.300 0.145 0.000 2.633 308 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 308 Y C -2.048 173.896 175.900 0.074 0.000 1.045 308 Y CA -2.564 55.588 58.100 0.087 0.000 1.098 308 Y CB 0.501 38.998 38.460 0.061 0.000 1.296 308 Y HN 0.404 nan 8.280 nan 0.000 0.494 309 P HA -0.232 nan 4.420 nan 0.000 0.216 309 P C 1.543 178.831 177.300 -0.020 0.000 1.167 309 P CA 2.972 66.114 63.100 0.069 0.000 0.914 309 P CB -0.477 31.303 31.700 0.135 0.000 0.793 310 G N -0.926 107.902 108.800 0.047 0.000 2.446 310 G HA2 0.085 4.045 3.960 0.000 0.000 0.217 310 G HA3 0.085 4.045 3.960 0.000 0.000 0.217 310 G C 0.972 175.765 174.900 -0.177 0.000 1.168 310 G CA 1.421 46.536 45.100 0.025 0.000 0.771 310 G HN 0.679 nan 8.290 nan 0.000 0.551 311 G N -1.690 106.597 108.800 -0.856 0.000 2.619 311 G HA2 0.494 4.454 3.960 0.000 0.000 0.146 311 G HA3 0.494 4.454 3.960 0.000 0.000 0.146 311 G C -1.332 173.182 174.900 -0.643 0.000 1.192 311 G CA 0.326 45.193 45.100 -0.388 0.000 1.063 311 G HN 1.032 nan 8.290 nan 0.000 0.538 312 V N -1.758 118.064 119.914 -0.153 0.000 2.823 312 V HA 0.884 5.004 4.120 0.000 0.000 0.312 312 V C -0.607 175.652 176.094 0.275 0.000 1.072 312 V CA -1.026 61.318 62.300 0.073 0.000 0.937 312 V CB 1.313 33.197 31.823 0.102 0.000 1.013 312 V HN 1.211 nan 8.190 nan 0.000 0.430 313 V N 5.206 125.314 119.914 0.323 0.000 2.680 313 V HA 0.831 4.951 4.120 0.000 0.000 0.309 313 V C -0.521 175.685 176.094 0.187 0.000 1.052 313 V CA -0.621 61.830 62.300 0.251 0.000 0.908 313 V CB 1.850 33.810 31.823 0.228 0.000 1.001 313 V HN 1.161 nan 8.190 nan 0.000 0.431 314 M N 6.247 125.936 119.600 0.148 0.000 2.386 314 M HA 0.878 5.359 4.480 0.000 0.000 0.293 314 M C -1.285 175.077 176.300 0.103 0.000 1.120 314 M CA -0.297 55.081 55.300 0.130 0.000 0.909 314 M CB 1.987 34.668 32.600 0.134 0.000 1.661 314 M HN 0.918 nan 8.290 nan 0.000 0.452 315 A N 2.873 125.752 122.820 0.099 0.000 2.520 315 A HA 0.920 5.240 4.320 0.000 0.000 0.298 315 A C -0.991 176.642 177.584 0.082 0.000 1.051 315 A CA -0.329 51.757 52.037 0.081 0.000 0.690 315 A CB 1.771 20.820 19.000 0.082 0.000 1.281 315 A HN 1.042 nan 8.150 nan 0.000 0.402 316 G N 0.817 109.656 108.800 0.066 0.000 2.659 316 G HA2 0.570 4.531 3.960 0.000 0.000 0.296 316 G HA3 0.570 4.531 3.960 0.000 0.000 0.296 316 G C -0.634 174.298 174.900 0.054 0.000 1.369 316 G CA -0.056 45.083 45.100 0.065 0.000 0.937 316 G HN 1.062 nan 8.290 nan 0.000 0.485 317 D N -0.868 119.565 120.400 0.055 0.000 2.273 317 D HA 0.182 4.822 4.640 0.000 0.000 0.247 317 D C 1.007 177.323 176.300 0.027 0.000 1.313 317 D CA -0.223 53.803 54.000 0.044 0.000 0.974 317 D CB 0.571 41.393 40.800 0.036 0.000 1.157 317 D HN 0.442 nan 8.370 nan 0.000 0.533 318 R N -1.493 119.015 120.500 0.014 0.000 2.566 318 R HA 0.238 4.578 4.340 0.000 0.000 0.388 318 R C 0.212 176.512 176.300 0.000 0.000 0.989 318 R CA -0.683 55.420 56.100 0.004 0.000 1.164 318 R CB -0.308 29.990 30.300 -0.003 0.000 1.459 318 R HN 0.296 nan 8.270 nan 0.000 0.553 319 R N 1.841 122.341 120.500 -0.000 0.000 2.694 319 R HA 0.180 4.520 4.340 0.000 0.000 0.268 319 R C -0.664 175.638 176.300 0.004 0.000 1.061 319 R CA 0.394 56.490 56.100 -0.005 0.000 1.133 319 R CB 0.761 31.055 30.300 -0.010 0.000 1.020 319 R HN 0.103 nan 8.270 nan 0.000 0.475 320 S N 1.673 117.374 115.700 0.000 0.000 2.750 320 S HA 0.266 4.736 4.470 0.000 0.000 0.276 320 S C -1.320 173.281 174.600 0.001 0.000 1.165 320 S CA -0.603 57.600 58.200 0.005 0.000 1.047 320 S CB 1.211 64.416 63.200 0.007 0.000 1.056 320 S HN 0.693 nan 8.310 nan 0.000 0.481 321 T N 3.270 117.826 114.554 0.003 0.000 2.859 321 T HA 0.541 4.891 4.350 0.000 0.000 0.281 321 T C -0.964 173.737 174.700 0.002 0.000 1.005 321 T CA -0.338 61.763 62.100 0.001 0.000 1.025 321 T CB 1.346 70.215 68.868 0.002 0.000 0.977 321 T HN 0.736 nan 8.240 nan 0.000 0.458 322 Q N 3.710 123.510 119.800 -0.000 0.000 2.533 322 Q HA 0.504 4.844 4.340 0.000 0.000 0.251 322 Q C 0.312 176.312 176.000 -0.001 0.000 0.966 322 Q CA 0.016 55.819 55.803 -0.001 0.000 0.714 322 Q CB 0.443 29.180 28.738 -0.002 0.000 1.284 322 Q HN 1.198 nan 8.270 nan 0.000 0.478 323 G N 3.932 112.732 108.800 0.000 0.000 2.498 323 G HA2 -0.349 3.611 3.960 0.000 0.000 0.251 323 G HA3 -0.349 3.611 3.960 0.000 0.000 0.251 323 G C -0.177 174.723 174.900 0.000 0.000 1.170 323 G CA 0.065 45.165 45.100 0.000 0.000 0.944 323 G HN 0.885 nan 8.290 nan 0.000 0.567 324 N N -0.197 118.502 118.700 -0.002 0.000 2.538 324 N HA 0.465 5.205 4.740 0.000 0.000 0.291 324 N C 0.256 175.762 175.510 -0.007 0.000 1.323 324 N CA -0.134 52.914 53.050 -0.004 0.000 0.934 324 N CB 0.592 39.077 38.487 -0.004 0.000 1.255 324 N HN 0.667 nan 8.380 nan 0.000 0.509 325 M N 1.628 121.225 119.600 -0.006 0.000 2.204 325 M HA 0.365 4.845 4.480 0.000 0.000 0.293 325 M C -1.483 174.812 176.300 -0.008 0.000 0.994 325 M CA -0.758 54.538 55.300 -0.008 0.000 0.925 325 M CB 1.658 34.255 32.600 -0.006 0.000 1.577 325 M HN -0.010 nan 8.290 nan 0.000 0.439 326 I N 3.846 124.409 120.570 -0.011 0.000 2.710 326 I HA -0.009 4.161 4.170 0.000 0.000 0.286 326 I C 0.986 177.098 176.117 -0.009 0.000 1.181 326 I CA 0.909 62.203 61.300 -0.012 0.000 1.430 326 I CB 1.140 39.130 38.000 -0.017 0.000 1.367 326 I HN 0.820 nan 8.210 nan 0.000 0.577 327 S N 2.299 117.995 115.700 -0.007 0.000 2.960 327 S HA 0.612 5.082 4.470 0.000 0.000 0.256 327 S C 0.095 174.693 174.600 -0.004 0.000 1.017 327 S CA 0.004 58.201 58.200 -0.005 0.000 1.144 327 S CB 0.166 63.364 63.200 -0.003 0.000 1.109 327 S HN 0.987 nan 8.310 nan 0.000 0.638 328 G N 1.475 110.271 108.800 -0.006 0.000 2.556 328 G HA2 0.543 4.503 3.960 0.000 0.000 0.294 328 G HA3 0.543 4.503 3.960 0.000 0.000 0.294 328 G C -0.631 174.262 174.900 -0.011 0.000 1.516 328 G CA -0.983 44.114 45.100 -0.005 0.000 0.824 328 G HN 0.241 nan 8.290 nan 0.000 0.535 329 R N -0.322 120.169 120.500 -0.015 0.000 2.504 329 R HA 0.272 4.612 4.340 0.000 0.000 0.396 329 R C -0.509 175.775 176.300 -0.026 0.000 0.896 329 R CA 0.115 56.200 56.100 -0.026 0.000 1.152 329 R CB 0.716 30.995 30.300 -0.035 0.000 1.681 329 R HN 0.487 nan 8.270 nan 0.000 0.537 330 D N 0.232 120.624 120.400 -0.014 0.000 2.615 330 D HA 0.047 4.687 4.640 0.000 0.000 0.274 330 D C -0.114 176.182 176.300 -0.005 0.000 1.512 330 D CA -0.225 53.768 54.000 -0.011 0.000 0.803 330 D CB 0.183 40.977 40.800 -0.009 0.000 1.182 330 D HN -0.068 nan 8.370 nan 0.000 0.473 331 V N 1.767 121.681 119.914 -0.000 0.000 2.521 331 V HA 0.175 4.295 4.120 0.000 0.000 0.286 331 V C 0.998 177.083 176.094 -0.016 0.000 1.034 331 V CA -0.382 61.923 62.300 0.008 0.000 1.045 331 V CB 0.737 32.574 31.823 0.023 0.000 0.974 331 V HN 0.048 nan 8.190 nan 0.000 0.480 332 R N 4.554 125.026 120.500 -0.047 0.000 2.291 332 R HA 0.183 4.523 4.340 0.000 0.000 0.333 332 R C 0.558 176.748 176.300 -0.185 0.000 1.082 332 R CA -0.033 55.957 56.100 -0.184 0.000 0.948 332 R CB 0.446 30.539 30.300 -0.344 0.000 1.009 332 R HN 0.691 nan 8.270 nan 0.000 0.460 333 K N 0.754 121.088 120.400 -0.109 0.000 2.352 333 K HA 0.134 4.454 4.320 0.000 0.000 0.194 333 K C 0.326 176.950 176.600 0.039 0.000 1.038 333 K CA 0.373 56.675 56.287 0.025 0.000 1.023 333 K CB 0.845 33.378 32.500 0.056 0.000 0.840 333 K HN 0.162 nan 8.250 nan 0.000 0.519 334 V N 1.639 121.476 119.914 -0.129 0.000 2.495 334 V HA 0.339 4.459 4.120 0.000 0.000 0.298 334 V C -1.139 174.835 176.094 -0.200 0.000 1.031 334 V CA -0.881 61.402 62.300 -0.029 0.000 0.871 334 V CB 0.884 32.713 31.823 0.010 0.000 0.988 334 V HN 0.023 nan 8.190 nan 0.000 0.432 335 Y N 3.236 123.577 120.300 0.069 0.000 2.512 335 Y HA 0.599 5.149 4.550 0.000 0.000 0.348 335 Y C 0.145 176.079 175.900 0.055 0.000 0.990 335 Y CA -0.937 57.198 58.100 0.058 0.000 1.033 335 Y CB 1.874 40.371 38.460 0.062 0.000 1.259 335 Y HN 0.449 nan 8.280 nan 0.000 0.461 336 I N 2.727 123.412 120.570 0.192 0.000 2.379 336 I HA 0.083 4.253 4.170 0.000 0.000 0.290 336 I C 0.539 176.713 176.117 0.095 0.000 1.063 336 I CA 0.218 61.587 61.300 0.114 0.000 1.351 336 I CB 1.090 39.124 38.000 0.057 0.000 1.410 336 I HN 0.824 nan 8.210 nan 0.000 0.505 337 T N 3.467 118.055 114.554 0.056 0.000 2.852 337 T HA -0.008 4.342 4.350 0.000 0.000 0.256 337 T C 0.308 174.956 174.700 -0.087 0.000 1.038 337 T CA 0.626 62.698 62.100 -0.047 0.000 1.141 337 T CB -0.095 68.686 68.868 -0.145 0.000 0.869 337 T HN 0.832 nan 8.240 nan 0.000 0.439 338 D N -0.471 119.900 120.400 -0.048 0.000 2.838 338 D HA 0.145 4.785 4.640 0.000 0.000 0.334 338 D C -0.169 176.110 176.300 -0.034 0.000 1.315 338 D CA -0.592 53.387 54.000 -0.036 0.000 0.917 338 D CB 0.138 40.918 40.800 -0.033 0.000 1.435 338 D HN -0.228 nan 8.370 nan 0.000 0.517 339 D N -0.860 119.499 120.400 -0.068 0.000 2.191 339 D HA -0.196 4.444 4.640 0.000 0.000 0.195 339 D C 0.542 176.576 176.300 -0.444 0.000 1.003 339 D CA 1.787 55.631 54.000 -0.261 0.000 0.867 339 D CB -0.016 40.604 40.800 -0.299 0.000 0.926 339 D HN 0.422 nan 8.370 nan 0.000 0.450 340 Y N -0.585 119.742 120.300 0.046 0.000 2.682 340 Y HA 0.226 4.776 4.550 0.000 0.000 0.251 340 Y C 0.034 176.010 175.900 0.127 0.000 1.172 340 Y CA -0.209 57.940 58.100 0.082 0.000 1.186 340 Y CB 1.010 39.532 38.460 0.104 0.000 1.216 340 Y HN -0.285 nan 8.280 nan 0.000 0.540 341 T N 0.700 115.371 114.554 0.196 0.000 2.928 341 T HA 0.790 5.140 4.350 0.000 0.000 0.296 341 T C -0.544 174.241 174.700 0.143 0.000 1.000 341 T CA -0.707 61.515 62.100 0.203 0.000 0.989 341 T CB 1.635 70.605 68.868 0.170 0.000 1.005 341 T HN 0.130 nan 8.240 nan 0.000 0.442 342 A N 2.041 124.966 122.820 0.174 0.000 2.374 342 A HA 0.909 5.229 4.320 0.000 0.000 0.317 342 A C -0.187 177.512 177.584 0.193 0.000 1.094 342 A CA -0.891 51.243 52.037 0.162 0.000 0.765 342 A CB 1.879 20.963 19.000 0.140 0.000 1.268 342 A HN 0.712 nan 8.150 nan 0.000 0.438 343 T N 0.810 115.488 114.554 0.206 0.000 2.937 343 T HA 0.626 4.976 4.350 0.000 0.000 0.297 343 T C -0.056 174.776 174.700 0.221 0.000 0.991 343 T CA 0.246 62.469 62.100 0.205 0.000 0.990 343 T CB 0.816 69.815 68.868 0.219 0.000 0.991 343 T HN 1.370 nan 8.240 nan 0.000 0.440 344 G N 3.592 112.499 108.800 0.180 0.000 2.400 344 G HA2 0.689 4.649 3.960 0.000 0.000 0.333 344 G HA3 0.689 4.649 3.960 0.000 0.000 0.333 344 G C -1.010 173.985 174.900 0.158 0.000 1.143 344 G CA -0.842 44.366 45.100 0.179 0.000 0.914 344 G HN 0.821 nan 8.290 nan 0.000 0.480 345 I N -0.113 120.561 120.570 0.173 0.000 2.534 345 I HA 0.751 4.921 4.170 0.000 0.000 0.288 345 I C 0.170 176.366 176.117 0.131 0.000 1.077 345 I CA -1.491 59.902 61.300 0.156 0.000 1.051 345 I CB 1.502 39.618 38.000 0.193 0.000 1.234 345 I HN 0.642 nan 8.210 nan 0.000 0.425 346 A N 3.480 126.366 122.820 0.110 0.000 2.284 346 A HA 1.056 5.376 4.320 0.000 0.000 0.317 346 A C 0.590 178.216 177.584 0.070 0.000 1.120 346 A CA -0.194 51.894 52.037 0.085 0.000 0.900 346 A CB 0.410 19.456 19.000 0.077 0.000 1.319 346 A HN 2.099 nan 8.150 nan 0.000 0.494 347 G N -1.118 107.713 108.800 0.051 0.000 2.584 347 G HA2 0.004 3.964 3.960 0.000 0.000 0.229 347 G HA3 0.004 3.964 3.960 0.000 0.000 0.229 347 G C 0.082 174.991 174.900 0.015 0.000 1.320 347 G CA -0.214 44.906 45.100 0.033 0.000 0.891 347 G HN 1.658 nan 8.290 nan 0.000 0.573 348 T N 1.348 115.898 114.554 -0.007 0.000 2.765 348 T HA 0.340 4.690 4.350 0.000 0.000 0.275 348 T C 1.838 176.518 174.700 -0.034 0.000 1.007 348 T CA 1.235 63.319 62.100 -0.027 0.000 1.175 348 T CB 0.816 69.653 68.868 -0.051 0.000 0.993 348 T HN 1.847 nan 8.240 nan 0.000 0.510 349 A N 3.889 126.700 122.820 -0.016 0.000 1.972 349 A HA 0.101 4.421 4.320 0.000 0.000 0.219 349 A C 2.544 180.112 177.584 -0.028 0.000 1.169 349 A CA 1.457 53.492 52.037 -0.003 0.000 0.635 349 A CB -0.847 18.160 19.000 0.012 0.000 0.810 349 A HN 0.955 nan 8.150 nan 0.000 0.446 350 A N -0.304 122.485 122.820 -0.051 0.000 1.883 350 A HA -0.048 4.272 4.320 0.000 0.000 0.217 350 A C 2.143 179.646 177.584 -0.135 0.000 1.186 350 A CA 1.989 53.981 52.037 -0.075 0.000 0.624 350 A CB -0.916 18.042 19.000 -0.071 0.000 0.822 350 A HN 0.549 nan 8.150 nan 0.000 0.444 351 V N -0.441 119.357 119.914 -0.194 0.000 2.719 351 V HA -0.080 4.040 4.120 0.000 0.000 0.252 351 V C 2.842 178.706 176.094 -0.382 0.000 1.065 351 V CA 1.323 63.394 62.300 -0.381 0.000 1.086 351 V CB -1.433 30.100 31.823 -0.484 0.000 0.700 351 V HN 0.595 nan 8.190 nan 0.000 0.467 352 A N 1.041 123.763 122.820 -0.163 0.000 1.841 352 A HA -0.164 4.157 4.320 0.000 0.000 0.216 352 A C 2.348 179.908 177.584 -0.039 0.000 1.199 352 A CA 2.385 54.405 52.037 -0.028 0.000 0.621 352 A CB -0.901 18.130 19.000 0.052 0.000 0.835 352 A HN 0.354 nan 8.150 nan 0.000 0.445 353 V N 0.433 120.315 119.914 -0.054 0.000 2.594 353 V HA -0.242 3.878 4.120 0.000 0.000 0.253 353 V C 2.458 178.447 176.094 -0.176 0.000 1.069 353 V CA 2.201 64.416 62.300 -0.142 0.000 1.082 353 V CB -0.932 30.875 31.823 -0.027 0.000 0.680 353 V HN 0.768 nan 8.190 nan 0.000 0.469 354 E N 0.005 120.126 120.200 -0.132 0.000 2.047 354 E HA -0.193 4.157 4.350 0.000 0.000 0.191 354 E C 2.197 178.791 176.600 -0.011 0.000 0.987 354 E CA 1.243 57.579 56.400 -0.107 0.000 0.799 354 E CB -0.138 29.469 29.700 -0.155 0.000 0.752 354 E HN 0.445 nan 8.360 nan 0.000 0.449 355 F N 1.394 121.282 119.950 -0.104 0.000 2.025 355 F HA -0.192 4.335 4.527 0.000 0.000 0.297 355 F C 2.612 178.362 175.800 -0.083 0.000 1.132 355 F CA 1.201 59.140 58.000 -0.102 0.000 1.191 355 F CB -1.458 37.469 39.000 -0.121 0.000 0.963 355 F HN 0.143 nan 8.300 nan 0.000 0.481 356 A N 0.002 122.861 122.820 0.065 0.000 1.869 356 A HA -0.305 4.015 4.320 0.000 0.000 0.218 356 A C 2.438 179.965 177.584 -0.096 0.000 1.203 356 A CA 2.449 54.433 52.037 -0.089 0.000 0.638 356 A CB -1.058 17.616 19.000 -0.543 0.000 0.831 356 A HN 0.383 nan 8.150 nan 0.000 0.450 357 R N -0.719 119.673 120.500 -0.179 0.000 2.080 357 R HA -0.153 4.187 4.340 0.000 0.000 0.236 357 R C 2.151 178.440 176.300 -0.018 0.000 1.137 357 R CA 1.930 57.965 56.100 -0.110 0.000 0.943 357 R CB -0.496 29.735 30.300 -0.116 0.000 0.846 357 R HN 0.473 nan 8.270 nan 0.000 0.431 358 L N 0.246 121.486 121.223 0.029 0.000 2.027 358 L HA -0.175 4.165 4.340 0.000 0.000 0.206 358 L C 2.198 179.134 176.870 0.109 0.000 1.074 358 L CA 1.788 56.664 54.840 0.061 0.000 0.745 358 L CB -1.096 41.015 42.059 0.087 0.000 0.898 358 L HN 0.245 nan 8.230 nan 0.000 0.433 359 Y N 1.122 121.405 120.300 -0.029 0.000 2.040 359 Y HA -0.342 4.209 4.550 0.000 0.000 0.275 359 Y C 2.520 178.400 175.900 -0.034 0.000 1.171 359 Y CA 1.829 59.893 58.100 -0.060 0.000 1.123 359 Y CB -1.268 37.127 38.460 -0.110 0.000 0.963 359 Y HN 0.317 nan 8.280 nan 0.000 0.493 360 A N -0.470 122.283 122.820 -0.111 0.000 1.940 360 A HA -0.251 4.069 4.320 0.000 0.000 0.221 360 A C 2.467 179.994 177.584 -0.095 0.000 1.190 360 A CA 2.768 54.694 52.037 -0.184 0.000 0.647 360 A CB -1.447 17.499 19.000 -0.089 0.000 0.821 360 A HN 0.381 nan 8.150 nan 0.000 0.457 361 V N -0.403 119.494 119.914 -0.028 0.000 2.358 361 V HA -0.238 3.882 4.120 0.000 0.000 0.246 361 V C 2.484 178.604 176.094 0.044 0.000 1.047 361 V CA 2.162 64.464 62.300 0.003 0.000 1.035 361 V CB -0.711 31.109 31.823 -0.006 0.000 0.658 361 V HN 0.719 nan 8.190 nan 0.000 0.452 362 E N 0.052 120.283 120.200 0.053 0.000 2.077 362 E HA -0.197 4.153 4.350 0.000 0.000 0.193 362 E C 2.282 178.958 176.600 0.127 0.000 0.989 362 E CA 1.280 57.753 56.400 0.122 0.000 0.800 362 E CB -0.080 29.702 29.700 0.138 0.000 0.746 362 E HN 0.533 nan 8.360 nan 0.000 0.452 363 L N 0.619 121.835 121.223 -0.013 0.000 1.970 363 L HA -0.229 4.111 4.340 0.000 0.000 0.212 363 L C 2.762 179.668 176.870 0.060 0.000 1.071 363 L CA 1.829 56.646 54.840 -0.040 0.000 0.751 363 L CB -0.571 41.348 42.059 -0.233 0.000 0.889 363 L HN 0.268 nan 8.230 nan 0.000 0.432 364 E N -0.835 119.386 120.200 0.036 0.000 2.153 364 E HA -0.294 4.056 4.350 0.000 0.000 0.194 364 E C 2.174 178.840 176.600 0.109 0.000 0.988 364 E CA 1.081 57.517 56.400 0.060 0.000 0.811 364 E CB -0.103 29.617 29.700 0.034 0.000 0.746 364 E HN 0.513 nan 8.360 nan 0.000 0.466 365 H N -0.889 118.205 119.070 0.041 0.000 2.353 365 H HA -0.200 4.356 4.556 0.000 0.000 0.300 365 H C 1.939 177.309 175.328 0.070 0.000 1.090 365 H CA 1.763 57.838 56.048 0.046 0.000 1.327 365 H CB -0.150 29.642 29.762 0.050 0.000 1.383 365 H HN 0.319 nan 8.280 nan 0.000 0.508 366 Y N 1.680 121.928 120.300 -0.085 0.000 2.145 366 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 366 Y C 2.795 178.633 175.900 -0.103 0.000 1.145 366 Y CA 2.139 60.160 58.100 -0.133 0.000 1.148 366 Y CB -0.353 38.081 38.460 -0.043 0.000 0.981 366 Y HN 0.318 nan 8.280 nan 0.000 0.507 367 E N 0.279 120.511 120.200 0.053 0.000 2.038 367 E HA -0.279 4.071 4.350 0.000 0.000 0.195 367 E C 2.138 178.675 176.600 -0.105 0.000 1.000 367 E CA 1.830 58.223 56.400 -0.012 0.000 0.803 367 E CB -0.159 29.576 29.700 0.058 0.000 0.750 367 E HN 0.464 nan 8.360 nan 0.000 0.448 368 K N 0.040 120.393 120.400 -0.079 0.000 2.160 368 K HA -0.166 4.154 4.320 0.000 0.000 0.206 368 K C 2.258 178.768 176.600 -0.150 0.000 1.047 368 K CA 1.132 57.370 56.287 -0.083 0.000 0.930 368 K CB -0.079 32.401 32.500 -0.032 0.000 0.720 368 K HN 0.252 nan 8.250 nan 0.000 0.450 369 L N 0.509 121.574 121.223 -0.263 0.000 2.071 369 L HA -0.111 4.229 4.340 0.000 0.000 0.201 369 L C 1.982 178.668 176.870 -0.306 0.000 1.076 369 L CA 0.954 55.614 54.840 -0.300 0.000 0.755 369 L CB -0.046 41.763 42.059 -0.417 0.000 0.915 369 L HN 0.074 nan 8.230 nan 0.000 0.445 370 E N -0.294 119.620 120.200 -0.476 0.000 2.478 370 E HA 0.064 4.414 4.350 0.000 0.000 0.194 370 E C 1.476 177.929 176.600 -0.245 0.000 1.045 370 E CA 0.755 56.897 56.400 -0.429 0.000 0.868 370 E CB 0.417 29.661 29.700 -0.761 0.000 0.885 370 E HN 0.503 nan 8.360 nan 0.000 0.505 371 G N 0.431 109.113 108.800 -0.196 0.000 2.179 371 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 371 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 371 G C 0.259 175.133 174.900 -0.043 0.000 0.977 371 G CA 0.478 45.522 45.100 -0.093 0.000 0.641 371 G HN 0.168 nan 8.290 nan 0.000 0.533 372 V N 1.806 121.698 119.914 -0.038 0.000 2.808 372 V HA 0.583 4.703 4.120 0.000 0.000 0.308 372 V C -2.046 174.136 176.094 0.146 0.000 1.099 372 V CA -1.442 60.894 62.300 0.059 0.000 0.920 372 V CB 2.588 34.462 31.823 0.085 0.000 1.014 372 V HN 0.132 nan 8.190 nan 0.000 0.425 373 P HA 0.188 nan 4.420 nan 0.000 0.270 373 P C -0.287 177.147 177.300 0.224 0.000 1.223 373 P CA -0.140 63.077 63.100 0.195 0.000 0.785 373 P CB 0.892 32.668 31.700 0.127 0.000 0.923 374 L N 0.921 122.226 121.223 0.137 0.000 2.473 374 L HA 0.079 4.419 4.340 0.000 0.000 0.268 374 L C 1.225 178.104 176.870 0.016 0.000 1.215 374 L CA 0.020 54.831 54.840 -0.050 0.000 0.823 374 L CB -0.350 41.553 42.059 -0.259 0.000 1.099 374 L HN 0.404 nan 8.230 nan 0.000 0.483 375 T N 0.605 115.166 114.554 0.010 0.000 2.906 375 T HA -0.101 4.250 4.350 0.000 0.000 0.320 375 T C 0.842 175.568 174.700 0.043 0.000 1.088 375 T CA -0.179 61.960 62.100 0.065 0.000 1.120 375 T CB 0.326 69.222 68.868 0.047 0.000 1.000 375 T HN 0.426 nan 8.240 nan 0.000 0.550 376 F N 1.807 121.729 119.950 -0.046 0.000 2.161 376 F HA -0.098 4.429 4.527 0.000 0.000 0.300 376 F C 2.373 178.121 175.800 -0.087 0.000 1.089 376 F CA 1.486 59.450 58.000 -0.060 0.000 1.282 376 F CB -0.846 38.116 39.000 -0.064 0.000 1.010 376 F HN 0.700 nan 8.300 nan 0.000 0.485 377 A N 0.242 123.028 122.820 -0.058 0.000 1.892 377 A HA -0.135 4.185 4.320 0.000 0.000 0.218 377 A C 2.561 179.978 177.584 -0.279 0.000 1.188 377 A CA 1.961 53.893 52.037 -0.176 0.000 0.631 377 A CB -1.795 17.174 19.000 -0.051 0.000 0.822 377 A HN 0.498 nan 8.150 nan 0.000 0.447 378 G N -0.393 108.283 108.800 -0.206 0.000 2.480 378 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 378 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 378 G C 1.636 176.379 174.900 -0.261 0.000 1.200 378 G CA 1.148 46.108 45.100 -0.232 0.000 0.782 378 G HN 0.581 nan 8.290 nan 0.000 0.554 379 K N -0.070 120.176 120.400 -0.257 0.000 2.077 379 K HA -0.132 4.188 4.320 0.000 0.000 0.213 379 K C 2.428 178.874 176.600 -0.257 0.000 1.051 379 K CA 1.413 57.580 56.287 -0.199 0.000 0.929 379 K CB -0.330 32.035 32.500 -0.225 0.000 0.715 379 K HN 0.346 nan 8.250 nan 0.000 0.451 380 I N 0.986 121.247 120.570 -0.515 0.000 2.226 380 I HA -0.292 3.879 4.170 0.000 0.000 0.245 380 I C 2.251 178.076 176.117 -0.486 0.000 1.100 380 I CA 1.135 62.101 61.300 -0.557 0.000 1.374 380 I CB -0.289 37.179 38.000 -0.887 0.000 1.057 380 I HN 0.239 nan 8.210 nan 0.000 0.413 381 N N 0.689 119.115 118.700 -0.457 0.000 2.120 381 N HA -0.167 4.573 4.740 0.000 0.000 0.188 381 N C 1.937 177.324 175.510 -0.204 0.000 1.024 381 N CA 1.252 54.109 53.050 -0.321 0.000 0.852 381 N CB 0.063 38.419 38.487 -0.218 0.000 1.003 381 N HN 0.027 nan 8.380 nan 0.000 0.424 382 R N 0.721 121.111 120.500 -0.184 0.000 2.080 382 R HA -0.086 4.254 4.340 0.000 0.000 0.236 382 R C 2.243 178.378 176.300 -0.275 0.000 1.137 382 R CA 0.733 56.749 56.100 -0.141 0.000 0.943 382 R CB -1.494 28.792 30.300 -0.024 0.000 0.846 382 R HN 0.368 nan 8.270 nan 0.000 0.431 383 L N 0.544 121.480 121.223 -0.478 0.000 2.043 383 L HA -0.211 4.129 4.340 0.000 0.000 0.212 383 L C 2.261 178.766 176.870 -0.609 0.000 1.075 383 L CA 1.766 56.071 54.840 -0.891 0.000 0.752 383 L CB -0.432 40.949 42.059 -1.131 0.000 0.891 383 L HN 0.224 nan 8.230 nan 0.000 0.432 384 A N 0.048 122.747 122.820 -0.201 0.000 1.908 384 A HA -0.231 4.089 4.320 0.000 0.000 0.218 384 A C 2.096 179.670 177.584 -0.015 0.000 1.181 384 A CA 1.912 54.022 52.037 0.122 0.000 0.627 384 A CB -0.757 18.372 19.000 0.215 0.000 0.818 384 A HN 0.501 nan 8.150 nan 0.000 0.445 385 I N -1.301 119.226 120.570 -0.072 0.000 2.099 385 I HA -0.345 3.825 4.170 0.000 0.000 0.239 385 I C 2.699 178.764 176.117 -0.088 0.000 1.066 385 I CA 2.063 63.333 61.300 -0.050 0.000 1.324 385 I CB -0.348 37.623 38.000 -0.048 0.000 1.037 385 I HN 0.426 nan 8.210 nan 0.000 0.401 386 M N 0.343 119.833 119.600 -0.183 0.000 2.124 386 M HA -0.298 4.182 4.480 0.000 0.000 0.253 386 M C 2.229 178.413 176.300 -0.193 0.000 1.077 386 M CA 2.057 57.225 55.300 -0.220 0.000 1.085 386 M CB -0.166 32.155 32.600 -0.465 0.000 1.320 386 M HN 0.081 nan 8.290 nan 0.000 0.404 387 V N -0.445 119.284 119.914 -0.309 0.000 2.427 387 V HA -0.266 3.854 4.120 0.000 0.000 0.248 387 V C 2.329 178.442 176.094 0.032 0.000 1.051 387 V CA 2.210 64.419 62.300 -0.151 0.000 1.048 387 V CB -0.877 30.835 31.823 -0.185 0.000 0.666 387 V HN 0.519 nan 8.190 nan 0.000 0.456 388 R N 0.728 121.242 120.500 0.023 0.000 2.066 388 R HA -0.094 4.247 4.340 0.000 0.000 0.232 388 R C 2.007 178.336 176.300 0.050 0.000 1.131 388 R CA 1.514 57.643 56.100 0.048 0.000 0.955 388 R CB -0.687 29.641 30.300 0.047 0.000 0.851 388 R HN 0.525 nan 8.270 nan 0.000 0.432 389 G N -0.310 108.516 108.800 0.043 0.000 3.135 389 G HA2 -0.182 3.778 3.960 0.000 0.000 0.208 389 G HA3 -0.182 3.778 3.960 0.000 0.000 0.208 389 G C 0.419 175.365 174.900 0.076 0.000 1.212 389 G CA 0.368 45.498 45.100 0.050 0.000 0.928 389 G HN 0.449 nan 8.290 nan 0.000 0.500 390 N N -1.090 117.667 118.700 0.094 0.000 2.081 390 N HA 0.130 4.870 4.740 0.000 0.000 0.230 390 N C 1.554 177.106 175.510 0.070 0.000 1.351 390 N CA -0.390 52.720 53.050 0.100 0.000 0.840 390 N CB -0.007 38.606 38.487 0.210 0.000 1.189 390 N HN 0.123 nan 8.380 nan 0.000 0.503 391 L N 0.312 121.571 121.223 0.060 0.000 2.017 391 L HA -0.062 4.278 4.340 0.000 0.000 0.208 391 L C 2.177 179.065 176.870 0.029 0.000 1.073 391 L CA 1.700 56.568 54.840 0.046 0.000 0.745 391 L CB -0.480 41.603 42.059 0.040 0.000 0.894 391 L HN 0.308 nan 8.230 nan 0.000 0.432 392 A N 0.042 122.876 122.820 0.024 0.000 1.881 392 A HA -0.364 3.956 4.320 0.000 0.000 0.219 392 A C 2.430 180.019 177.584 0.008 0.000 1.215 392 A CA 2.581 54.627 52.037 0.014 0.000 0.648 392 A CB -1.145 17.862 19.000 0.012 0.000 0.832 392 A HN 0.577 nan 8.150 nan 0.000 0.455 393 A N -0.545 122.277 122.820 0.005 0.000 1.851 393 A HA 0.115 4.435 4.320 0.000 0.000 0.216 393 A C 2.593 180.174 177.584 -0.005 0.000 1.195 393 A CA 2.713 54.745 52.037 -0.008 0.000 0.622 393 A CB -1.326 17.659 19.000 -0.025 0.000 0.831 393 A HN 1.385 nan 8.150 nan 0.000 0.444 394 A N -1.108 121.717 122.820 0.007 0.000 1.986 394 A HA -0.198 4.122 4.320 0.000 0.000 0.220 394 A C 2.167 179.758 177.584 0.012 0.000 1.171 394 A CA 2.136 54.181 52.037 0.013 0.000 0.640 394 A CB -0.548 18.474 19.000 0.036 0.000 0.811 394 A HN 0.466 nan 8.150 nan 0.000 0.451 395 M N -0.741 118.866 119.600 0.012 0.000 2.108 395 M HA -0.199 4.281 4.480 0.000 0.000 0.261 395 M C 2.245 178.548 176.300 0.004 0.000 1.066 395 M CA 1.782 57.087 55.300 0.009 0.000 1.107 395 M CB -1.395 31.211 32.600 0.009 0.000 1.356 395 M HN 0.575 nan 8.290 nan 0.000 0.406 396 Q N -1.647 118.154 119.800 0.001 0.000 2.137 396 Q HA 0.034 4.374 4.340 0.000 0.000 0.198 396 Q C 1.753 177.751 176.000 -0.004 0.000 0.960 396 Q CA 1.291 57.093 55.803 -0.003 0.000 0.847 396 Q CB 0.199 28.934 28.738 -0.005 0.000 0.915 396 Q HN 0.711 nan 8.270 nan 0.000 0.448 397 G N -0.984 107.812 108.800 -0.006 0.000 4.073 397 G HA2 -0.067 3.893 3.960 0.000 0.000 0.183 397 G HA3 -0.067 3.893 3.960 0.000 0.000 0.183 397 G C -0.375 174.517 174.900 -0.013 0.000 0.873 397 G CA -0.613 44.482 45.100 -0.008 0.000 0.937 397 G HN 0.038 nan 8.290 nan 0.000 0.344 398 L N 2.868 124.077 121.223 -0.024 0.000 2.530 398 L HA 0.396 4.736 4.340 0.000 0.000 0.247 398 L C 0.166 177.011 176.870 -0.041 0.000 1.416 398 L CA 0.119 54.933 54.840 -0.044 0.000 1.202 398 L CB -0.228 41.793 42.059 -0.062 0.000 1.415 398 L HN 0.277 nan 8.230 nan 0.000 0.443 399 L N 2.000 123.212 121.223 -0.018 0.000 2.260 399 L HA 0.688 5.028 4.340 0.000 0.000 0.289 399 L C 0.184 177.061 176.870 0.011 0.000 1.057 399 L CA -0.314 54.531 54.840 0.008 0.000 0.811 399 L CB 0.783 42.855 42.059 0.022 0.000 1.184 399 L HN 0.374 nan 8.230 nan 0.000 0.429 400 A N 5.823 128.668 122.820 0.043 0.000 2.332 400 A HA 0.685 5.006 4.320 0.000 0.000 0.300 400 A C -1.515 176.205 177.584 0.227 0.000 1.153 400 A CA -0.455 51.637 52.037 0.091 0.000 0.764 400 A CB 0.889 19.842 19.000 -0.078 0.000 1.174 400 A HN 0.605 nan 8.150 nan 0.000 0.467 401 L N 5.402 126.721 121.223 0.160 0.000 2.316 401 L HA 0.550 4.890 4.340 0.000 0.000 0.280 401 L C -2.244 174.691 176.870 0.108 0.000 1.006 401 L CA -1.646 53.274 54.840 0.134 0.000 0.836 401 L CB 1.928 44.052 42.059 0.109 0.000 1.221 401 L HN 0.478 nan 8.230 nan 0.000 0.418 402 P HA 0.253 nan 4.420 nan 0.000 0.276 402 P C -1.281 176.069 177.300 0.084 0.000 1.252 402 P CA -0.524 62.554 63.100 -0.036 0.000 0.802 402 P CB 1.612 33.083 31.700 -0.382 0.000 1.035 403 L N 1.601 122.888 121.223 0.107 0.000 2.441 403 L HA 0.374 4.714 4.340 0.000 0.000 0.270 403 L C -1.141 175.840 176.870 0.185 0.000 0.973 403 L CA -1.145 53.808 54.840 0.188 0.000 0.842 403 L CB 1.650 43.801 42.059 0.153 0.000 1.239 403 L HN 0.197 nan 8.230 nan 0.000 0.406 404 L N 4.847 126.227 121.223 0.263 0.000 2.289 404 L HA 0.791 5.131 4.340 0.000 0.000 0.285 404 L C -0.276 176.757 176.870 0.272 0.000 1.049 404 L CA 0.129 55.125 54.840 0.259 0.000 0.804 404 L CB 1.485 43.727 42.059 0.306 0.000 1.195 404 L HN 0.640 nan 8.230 nan 0.000 0.428 405 A N 3.353 126.328 122.820 0.259 0.000 2.371 405 A HA 0.946 5.266 4.320 0.000 0.000 0.311 405 A C -0.335 177.413 177.584 0.273 0.000 1.068 405 A CA 0.151 52.333 52.037 0.242 0.000 0.744 405 A CB 1.400 20.514 19.000 0.190 0.000 1.239 405 A HN 0.945 nan 8.150 nan 0.000 0.435 406 G N -0.561 108.380 108.800 0.235 0.000 2.649 406 G HA2 0.519 4.479 3.960 0.000 0.000 0.290 406 G HA3 0.519 4.479 3.960 0.000 0.000 0.290 406 G C -2.179 172.726 174.900 0.009 0.000 1.426 406 G CA -0.416 44.813 45.100 0.215 0.000 0.794 406 G HN 0.907 nan 8.290 nan 0.000 0.483 407 Y N 0.987 121.236 120.300 -0.086 0.000 2.338 407 Y HA 0.479 5.029 4.550 0.000 0.000 0.328 407 Y C -0.691 175.011 175.900 -0.331 0.000 0.965 407 Y CA -0.852 57.144 58.100 -0.173 0.000 1.208 407 Y CB 1.881 40.362 38.460 0.035 0.000 1.132 407 Y HN 0.465 nan 8.280 nan 0.000 0.469 408 D N 6.404 126.365 120.400 -0.731 0.000 2.374 408 D HA 0.049 4.689 4.640 0.000 0.000 0.240 408 D C 1.335 177.320 176.300 -0.525 0.000 1.229 408 D CA 0.011 53.667 54.000 -0.573 0.000 0.895 408 D CB 0.332 40.818 40.800 -0.525 0.000 1.046 408 D HN 0.706 nan 8.370 nan 0.000 0.498 409 I N 0.481 120.783 120.570 -0.447 0.000 3.010 409 I HA -0.125 4.046 4.170 0.000 0.000 0.271 409 I C 0.591 176.606 176.117 -0.170 0.000 1.293 409 I CA 1.090 62.188 61.300 -0.336 0.000 1.452 409 I CB -0.332 37.343 38.000 -0.542 0.000 1.082 409 I HN 0.362 nan 8.210 nan 0.000 0.484 410 H N 1.053 120.028 119.070 -0.158 0.000 2.652 410 H HA 0.513 5.069 4.556 0.000 0.000 0.274 410 H C 1.303 176.561 175.328 -0.116 0.000 1.021 410 H CA -0.259 55.727 56.048 -0.103 0.000 1.187 410 H CB 0.403 30.129 29.762 -0.060 0.000 1.505 410 H HN 0.434 nan 8.280 nan 0.000 0.530 411 A N 0.666 123.432 122.820 -0.089 0.000 2.520 411 A HA 0.027 4.347 4.320 0.000 0.000 0.235 411 A C 1.370 178.907 177.584 -0.078 0.000 1.065 411 A CA 0.112 52.074 52.037 -0.124 0.000 0.764 411 A CB 0.366 19.213 19.000 -0.255 0.000 1.002 411 A HN 0.347 nan 8.150 nan 0.000 0.502 412 S N 0.281 115.946 115.700 -0.059 0.000 2.354 412 S HA -0.155 4.315 4.470 0.000 0.000 0.219 412 S C 0.887 175.464 174.600 -0.039 0.000 1.035 412 S CA 1.923 60.100 58.200 -0.038 0.000 1.037 412 S CB -0.288 62.894 63.200 -0.029 0.000 0.956 412 S HN 0.943 nan 8.310 nan 0.000 0.428 413 D N 2.105 122.475 120.400 -0.050 0.000 2.428 413 D HA 0.280 4.920 4.640 0.000 0.000 0.221 413 D C -2.707 173.552 176.300 -0.068 0.000 1.123 413 D CA -2.429 51.546 54.000 -0.042 0.000 0.869 413 D CB 1.118 41.899 40.800 -0.032 0.000 1.032 413 D HN 0.001 nan 8.370 nan 0.000 0.506 414 P HA 0.053 nan 4.420 nan 0.000 0.262 414 P C -0.224 177.094 177.300 0.030 0.000 1.647 414 P CA 0.389 63.470 63.100 -0.032 0.000 0.865 414 P CB 0.063 31.794 31.700 0.053 0.000 1.834 415 Q N -1.341 118.444 119.800 -0.024 0.000 2.040 415 Q HA 0.174 4.514 4.340 0.000 0.000 0.212 415 Q C 0.408 176.379 176.000 -0.049 0.000 0.766 415 Q CA 0.204 56.007 55.803 -0.000 0.000 0.967 415 Q CB 0.722 29.468 28.738 0.014 0.000 1.202 415 Q HN 0.040 nan 8.270 nan 0.000 0.446 416 S N -0.495 115.146 115.700 -0.099 0.000 2.701 416 S HA 0.258 4.728 4.470 0.000 0.000 0.242 416 S C 1.014 175.480 174.600 -0.224 0.000 1.025 416 S CA 0.343 58.472 58.200 -0.118 0.000 1.016 416 S CB 1.096 64.248 63.200 -0.081 0.000 0.977 416 S HN 0.351 nan 8.310 nan 0.000 0.546 417 A N 1.549 124.147 122.820 -0.370 0.000 2.248 417 A HA 0.347 4.667 4.320 0.000 0.000 0.210 417 A C 1.332 178.493 177.584 -0.706 0.000 1.174 417 A CA 0.450 52.062 52.037 -0.707 0.000 0.750 417 A CB -0.641 17.589 19.000 -1.283 0.000 0.780 417 A HN 0.446 nan 8.150 nan 0.000 0.478 418 G N -0.134 108.448 108.800 -0.362 0.000 2.361 418 G HA2 0.455 4.415 3.960 0.000 0.000 0.260 418 G HA3 0.455 4.415 3.960 0.000 0.000 0.260 418 G C -0.246 174.542 174.900 -0.187 0.000 1.261 418 G CA -0.295 44.689 45.100 -0.193 0.000 0.897 418 G HN 0.303 nan 8.290 nan 0.000 0.499 419 R N 0.932 121.329 120.500 -0.172 0.000 2.621 419 R HA 0.607 4.947 4.340 0.000 0.000 0.292 419 R C -0.556 175.790 176.300 0.077 0.000 0.969 419 R CA -0.612 55.422 56.100 -0.109 0.000 0.887 419 R CB 2.013 32.084 30.300 -0.382 0.000 1.180 419 R HN 0.469 nan 8.270 nan 0.000 0.450 420 I N 2.899 123.543 120.570 0.122 0.000 2.447 420 I HA 0.422 4.592 4.170 0.000 0.000 0.287 420 I C -0.923 175.298 176.117 0.173 0.000 1.023 420 I CA -1.021 60.374 61.300 0.159 0.000 1.083 420 I CB 2.115 40.187 38.000 0.119 0.000 1.245 420 I HN 0.187 nan 8.210 nan 0.000 0.434 421 V N 4.674 124.713 119.914 0.208 0.000 2.407 421 V HA 0.410 4.531 4.120 0.000 0.000 0.291 421 V C 0.158 176.343 176.094 0.153 0.000 1.018 421 V CA -0.643 61.746 62.300 0.149 0.000 0.842 421 V CB 1.487 33.383 31.823 0.121 0.000 0.996 421 V HN 0.827 nan 8.190 nan 0.000 0.426 422 S N 3.989 119.727 115.700 0.063 0.000 2.616 422 S HA 0.837 5.307 4.470 0.000 0.000 0.277 422 S C -0.944 173.652 174.600 -0.006 0.000 1.234 422 S CA -0.475 57.789 58.200 0.107 0.000 1.028 422 S CB 1.356 64.588 63.200 0.053 0.000 0.988 422 S HN 0.351 nan 8.310 nan 0.000 0.522 423 F N 0.351 120.336 119.950 0.059 0.000 2.546 423 F HA 0.478 5.005 4.527 0.000 0.000 0.320 423 F C 0.126 175.951 175.800 0.040 0.000 1.076 423 F CA -0.784 57.253 58.000 0.061 0.000 0.928 423 F CB 1.899 40.904 39.000 0.009 0.000 1.189 423 F HN 0.596 nan 8.300 nan 0.000 0.465 424 D N 1.180 121.710 120.400 0.217 0.000 2.177 424 D HA 0.443 5.083 4.640 0.000 0.000 0.247 424 D C 0.806 177.188 176.300 0.137 0.000 1.063 424 D CA -0.090 53.981 54.000 0.117 0.000 0.867 424 D CB 2.021 42.849 40.800 0.048 0.000 1.168 424 D HN 0.610 nan 8.370 nan 0.000 0.445 425 A N 3.524 126.402 122.820 0.097 0.000 1.997 425 A HA -0.185 4.136 4.320 0.000 0.000 0.221 425 A C 1.907 179.539 177.584 0.080 0.000 1.172 425 A CA 2.350 54.439 52.037 0.087 0.000 0.645 425 A CB -0.577 18.460 19.000 0.062 0.000 0.813 425 A HN 0.619 nan 8.150 nan 0.000 0.454 426 A N -2.603 120.258 122.820 0.067 0.000 2.072 426 A HA 0.415 4.735 4.320 0.000 0.000 0.216 426 A C 1.763 179.392 177.584 0.076 0.000 1.156 426 A CA 1.398 53.469 52.037 0.056 0.000 0.701 426 A CB -0.449 18.570 19.000 0.031 0.000 0.816 426 A HN 1.902 nan 8.150 nan 0.000 0.458 427 G N -2.297 106.573 108.800 0.117 0.000 2.151 427 G HA2 0.136 4.096 3.960 0.000 0.000 0.140 427 G HA3 0.136 4.096 3.960 0.000 0.000 0.140 427 G C 0.539 175.578 174.900 0.232 0.000 1.020 427 G CA 0.016 45.220 45.100 0.175 0.000 0.688 427 G HN 1.146 nan 8.290 nan 0.000 0.500 428 G N -0.242 108.638 108.800 0.134 0.000 2.580 428 G HA2 0.653 4.613 3.960 0.000 0.000 0.278 428 G HA3 0.653 4.613 3.960 0.000 0.000 0.278 428 G C 0.101 174.996 174.900 -0.009 0.000 1.212 428 G CA -0.181 44.914 45.100 -0.009 0.000 0.939 428 G HN 1.231 nan 8.290 nan 0.000 0.513 429 W N -0.176 120.941 121.300 -0.304 0.000 3.818 429 W HA 0.410 5.070 4.660 0.000 0.000 0.283 429 W C -1.648 174.673 176.519 -0.331 0.000 1.265 429 W CA -1.195 55.819 57.345 -0.551 0.000 1.226 429 W CB 0.438 29.323 29.460 -0.959 0.000 1.281 429 W HN 0.420 nan 8.180 nan 0.000 0.539 430 N N 3.276 121.915 118.700 -0.101 0.000 2.346 430 N HA 0.432 5.172 4.740 0.000 0.000 0.289 430 N C -0.671 174.880 175.510 0.069 0.000 1.027 430 N CA -0.728 52.280 53.050 -0.070 0.000 0.864 430 N CB 2.680 41.099 38.487 -0.114 0.000 1.370 430 N HN 0.397 nan 8.380 nan 0.000 0.481 431 I N 1.856 122.519 120.570 0.156 0.000 2.505 431 I HA -0.045 4.126 4.170 0.000 0.000 0.287 431 I C 1.772 177.935 176.117 0.076 0.000 1.104 431 I CA -0.058 61.333 61.300 0.152 0.000 1.387 431 I CB 0.615 38.733 38.000 0.197 0.000 1.404 431 I HN 0.389 nan 8.210 nan 0.000 0.528 432 E N 5.453 125.693 120.200 0.067 0.000 2.077 432 E HA -0.202 4.148 4.350 0.000 0.000 0.193 432 E C 0.698 177.318 176.600 0.033 0.000 0.989 432 E CA 0.786 57.207 56.400 0.034 0.000 0.800 432 E CB -0.102 29.618 29.700 0.033 0.000 0.746 432 E HN 0.783 nan 8.360 nan 0.000 0.452 433 E N 0.340 120.568 120.200 0.047 0.000 2.106 433 E HA -0.288 4.062 4.350 0.000 0.000 0.175 433 E C 0.207 176.839 176.600 0.054 0.000 1.448 433 E CA 0.960 57.388 56.400 0.046 0.000 0.672 433 E CB -1.487 28.235 29.700 0.037 0.000 1.057 433 E HN 0.384 nan 8.360 nan 0.000 0.321 434 E N -1.073 119.168 120.200 0.069 0.000 2.594 434 E HA 0.131 4.481 4.350 0.000 0.000 0.173 434 E C 1.079 177.735 176.600 0.093 0.000 0.905 434 E CA 0.410 56.868 56.400 0.096 0.000 1.344 434 E CB 0.186 29.940 29.700 0.091 0.000 1.156 434 E HN 0.589 nan 8.360 nan 0.000 0.578 435 G N 1.235 110.076 108.800 0.069 0.000 2.454 435 G HA2 -0.319 3.641 3.960 0.000 0.000 0.225 435 G HA3 -0.319 3.641 3.960 0.000 0.000 0.225 435 G C -0.261 174.632 174.900 -0.011 0.000 1.138 435 G CA 0.761 45.857 45.100 -0.007 0.000 0.667 435 G HN 0.289 nan 8.290 nan 0.000 0.512 436 Y N 0.299 120.409 120.300 -0.317 0.000 2.536 436 Y HA 0.930 5.480 4.550 0.000 0.000 0.347 436 Y C -0.430 175.417 175.900 -0.088 0.000 1.000 436 Y CA -2.790 55.196 58.100 -0.191 0.000 1.051 436 Y CB 1.386 39.688 38.460 -0.264 0.000 1.259 436 Y HN 0.501 nan 8.280 nan 0.000 0.468 437 Q N 1.465 121.253 119.800 -0.019 0.000 2.522 437 Q HA 0.868 5.208 4.340 0.000 0.000 0.285 437 Q C -2.142 173.844 176.000 -0.022 0.000 0.982 437 Q CA -0.323 55.423 55.803 -0.095 0.000 0.805 437 Q CB 2.524 31.250 28.738 -0.020 0.000 1.457 437 Q HN 1.276 nan 8.270 nan 0.000 0.394 438 A N 1.134 123.933 122.820 -0.035 0.000 2.549 438 A HA 0.808 5.128 4.320 0.000 0.000 0.297 438 A C -1.426 176.172 177.584 0.023 0.000 1.061 438 A CA -0.071 51.977 52.037 0.018 0.000 0.690 438 A CB 1.434 20.448 19.000 0.024 0.000 1.287 438 A HN 1.245 nan 8.150 nan 0.000 0.402 439 V N -0.634 119.312 119.914 0.052 0.000 2.656 439 V HA 1.037 5.157 4.120 0.000 0.000 0.307 439 V C 0.131 176.262 176.094 0.062 0.000 1.051 439 V CA 0.267 62.600 62.300 0.055 0.000 0.893 439 V CB 0.826 32.695 31.823 0.076 0.000 0.999 439 V HN 2.744 nan 8.190 nan 0.000 0.426 440 G N 2.682 111.514 108.800 0.053 0.000 2.359 440 G HA2 0.183 4.143 3.960 0.000 0.000 0.303 440 G HA3 0.183 4.143 3.960 0.000 0.000 0.303 440 G C 0.235 175.171 174.900 0.059 0.000 1.293 440 G CA -0.064 45.071 45.100 0.059 0.000 0.964 440 G HN 1.182 nan 8.290 nan 0.000 0.531 441 S N -0.611 115.128 115.700 0.066 0.000 2.392 441 S HA -0.005 4.465 4.470 0.000 0.000 0.232 441 S C 1.904 176.580 174.600 0.126 0.000 1.041 441 S CA 2.283 60.529 58.200 0.077 0.000 1.026 441 S CB -0.164 63.077 63.200 0.067 0.000 0.845 441 S HN 1.852 nan 8.310 nan 0.000 0.465 442 G N 0.503 109.396 108.800 0.155 0.000 4.100 442 G HA2 0.302 4.262 3.960 0.000 0.000 0.294 442 G HA3 0.302 4.262 3.960 0.000 0.000 0.294 442 G C 0.981 176.020 174.900 0.231 0.000 1.040 442 G CA 0.418 45.700 45.100 0.304 0.000 0.829 442 G HN 0.489 nan 8.290 nan 0.000 0.505 443 S N 0.320 116.083 115.700 0.105 0.000 2.382 443 S HA -0.094 4.376 4.470 0.000 0.000 0.228 443 S C 2.199 176.803 174.600 0.007 0.000 1.027 443 S CA 0.519 58.755 58.200 0.059 0.000 0.991 443 S CB -0.281 62.935 63.200 0.026 0.000 0.823 443 S HN 0.159 nan 8.310 nan 0.000 0.469 444 L N 0.245 121.420 121.223 -0.080 0.000 2.051 444 L HA -0.109 4.231 4.340 0.000 0.000 0.214 444 L C 2.175 178.901 176.870 -0.241 0.000 1.076 444 L CA 2.003 56.708 54.840 -0.226 0.000 0.758 444 L CB -1.217 40.603 42.059 -0.400 0.000 0.890 444 L HN 0.331 nan 8.230 nan 0.000 0.433 445 F N -0.337 119.619 119.950 0.010 0.000 2.149 445 F HA -0.039 4.488 4.527 0.000 0.000 0.294 445 F C 2.619 178.442 175.800 0.038 0.000 1.095 445 F CA 1.057 59.069 58.000 0.021 0.000 1.276 445 F CB -1.202 37.806 39.000 0.013 0.000 1.023 445 F HN 0.101 nan 8.300 nan 0.000 0.480 446 A N 0.737 123.699 122.820 0.237 0.000 1.859 446 A HA -0.262 4.058 4.320 0.000 0.000 0.217 446 A C 2.267 179.940 177.584 0.148 0.000 1.198 446 A CA 2.107 54.247 52.037 0.172 0.000 0.629 446 A CB -0.864 18.221 19.000 0.140 0.000 0.830 446 A HN 0.313 nan 8.150 nan 0.000 0.446 447 K N -0.611 119.831 120.400 0.070 0.000 2.113 447 K HA -0.159 4.161 4.320 0.000 0.000 0.208 447 K C 2.328 178.986 176.600 0.097 0.000 1.047 447 K CA 1.547 57.828 56.287 -0.011 0.000 0.928 447 K CB -0.275 32.129 32.500 -0.160 0.000 0.716 447 K HN 0.470 nan 8.250 nan 0.000 0.446 448 S N 0.269 116.023 115.700 0.090 0.000 2.446 448 S HA -0.069 4.401 4.470 0.000 0.000 0.225 448 S C 2.040 176.732 174.600 0.152 0.000 1.016 448 S CA 1.234 59.497 58.200 0.106 0.000 0.943 448 S CB -0.001 63.232 63.200 0.056 0.000 0.786 448 S HN 0.404 nan 8.310 nan 0.000 0.508 449 S N 1.101 116.904 115.700 0.171 0.000 2.356 449 S HA 0.023 4.493 4.470 0.000 0.000 0.219 449 S C 2.016 176.718 174.600 0.171 0.000 1.036 449 S CA 0.980 59.277 58.200 0.162 0.000 0.965 449 S CB -0.657 62.641 63.200 0.163 0.000 0.864 449 S HN 0.568 nan 8.310 nan 0.000 0.471 450 M N 1.237 120.965 119.600 0.214 0.000 2.426 450 M HA -0.126 4.355 4.480 0.000 0.000 0.261 450 M C 2.092 178.480 176.300 0.145 0.000 1.068 450 M CA 1.488 56.923 55.300 0.225 0.000 1.066 450 M CB -0.200 32.613 32.600 0.354 0.000 1.399 450 M HN 0.456 nan 8.290 nan 0.000 0.449 451 K N 0.041 120.612 120.400 0.285 0.000 2.057 451 K HA -0.173 4.147 4.320 0.000 0.000 0.206 451 K C 1.731 178.377 176.600 0.076 0.000 1.050 451 K CA 1.160 57.568 56.287 0.202 0.000 0.935 451 K CB 0.153 32.815 32.500 0.270 0.000 0.715 451 K HN 0.190 nan 8.250 nan 0.000 0.439 452 K N 0.706 121.163 120.400 0.096 0.000 2.062 452 K HA -0.031 4.289 4.320 0.000 0.000 0.205 452 K C 1.836 178.471 176.600 0.059 0.000 1.051 452 K CA 0.980 57.310 56.287 0.072 0.000 0.941 452 K CB -0.109 32.435 32.500 0.074 0.000 0.719 452 K HN 0.252 nan 8.250 nan 0.000 0.440 453 L N 0.252 121.518 121.223 0.072 0.000 2.627 453 L HA 0.065 4.405 4.340 0.000 0.000 0.232 453 L C 1.684 178.598 176.870 0.074 0.000 1.150 453 L CA -0.048 54.830 54.840 0.063 0.000 0.917 453 L CB -0.384 41.721 42.059 0.076 0.000 1.104 453 L HN -0.011 nan 8.230 nan 0.000 0.445 454 Y N 1.232 121.462 120.300 -0.116 0.000 2.314 454 Y HA -0.185 4.365 4.550 0.000 0.000 0.294 454 Y C 2.811 178.654 175.900 -0.095 0.000 1.119 454 Y CA 0.817 58.817 58.100 -0.166 0.000 1.179 454 Y CB -0.120 38.119 38.460 -0.369 0.000 1.025 454 Y HN 0.313 nan 8.280 nan 0.000 0.541 455 S N -0.110 115.518 115.700 -0.119 0.000 2.392 455 S HA -0.333 4.137 4.470 0.000 0.000 0.232 455 S C 1.734 176.231 174.600 -0.171 0.000 1.041 455 S CA 1.775 59.882 58.200 -0.156 0.000 1.026 455 S CB -0.817 62.346 63.200 -0.062 0.000 0.845 455 S HN 0.676 nan 8.310 nan 0.000 0.465 456 Q N 0.718 120.449 119.800 -0.115 0.000 2.439 456 Q HA 0.111 4.451 4.340 0.000 0.000 0.211 456 Q C -0.059 175.871 176.000 -0.116 0.000 0.978 456 Q CA 0.407 56.157 55.803 -0.089 0.000 0.897 456 Q CB -0.327 28.385 28.738 -0.044 0.000 0.956 456 Q HN 0.449 nan 8.270 nan 0.000 0.483 457 V N 0.627 120.419 119.914 -0.203 0.000 2.508 457 V HA -0.005 4.115 4.120 0.000 0.000 0.281 457 V C 0.800 176.803 176.094 -0.152 0.000 1.041 457 V CA 0.699 62.891 62.300 -0.180 0.000 1.016 457 V CB 1.354 33.027 31.823 -0.249 0.000 0.984 457 V HN 0.181 nan 8.190 nan 0.000 0.478 458 T N 2.246 116.751 114.554 -0.082 0.000 3.177 458 T HA 0.149 4.499 4.350 0.000 0.000 0.262 458 T C 0.131 174.829 174.700 -0.003 0.000 0.959 458 T CA 0.427 62.497 62.100 -0.050 0.000 0.996 458 T CB 0.387 69.222 68.868 -0.056 0.000 1.185 458 T HN 0.935 nan 8.240 nan 0.000 0.486 459 D N -1.054 119.310 120.400 -0.060 0.000 2.759 459 D HA 0.329 4.969 4.640 0.000 0.000 0.321 459 D C 1.262 177.252 176.300 -0.518 0.000 1.267 459 D CA 0.009 53.947 54.000 -0.104 0.000 0.933 459 D CB 0.751 41.512 40.800 -0.065 0.000 1.431 459 D HN 0.128 nan 8.370 nan 0.000 0.504 460 G N 0.499 108.832 108.800 -0.778 0.000 2.863 460 G HA2 -0.396 3.564 3.960 0.000 0.000 0.217 460 G HA3 -0.396 3.564 3.960 0.000 0.000 0.217 460 G C 1.029 175.625 174.900 -0.506 0.000 1.315 460 G CA 2.050 46.566 45.100 -0.974 0.000 0.796 460 G HN 0.684 nan 8.290 nan 0.000 0.669 461 D N -0.514 119.723 120.400 -0.271 0.000 2.172 461 D HA -0.157 4.483 4.640 0.000 0.000 0.196 461 D C 2.660 178.869 176.300 -0.150 0.000 0.999 461 D CA 1.748 55.648 54.000 -0.167 0.000 0.856 461 D CB -0.295 40.436 40.800 -0.114 0.000 0.934 461 D HN 0.263 nan 8.370 nan 0.000 0.453 462 S N -1.165 114.436 115.700 -0.166 0.000 2.351 462 S HA -0.117 4.353 4.470 0.000 0.000 0.220 462 S C 2.235 176.775 174.600 -0.101 0.000 1.035 462 S CA 1.944 60.072 58.200 -0.118 0.000 1.031 462 S CB -0.928 62.207 63.200 -0.109 0.000 0.928 462 S HN 0.388 nan 8.310 nan 0.000 0.433 463 G N 1.591 110.305 108.800 -0.142 0.000 2.440 463 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 463 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 463 G C 1.518 176.415 174.900 -0.004 0.000 1.154 463 G CA 0.954 46.033 45.100 -0.036 0.000 0.767 463 G HN 0.530 nan 8.290 nan 0.000 0.552 464 L N 1.009 122.192 121.223 -0.067 0.000 2.081 464 L HA -0.176 4.164 4.340 0.000 0.000 0.212 464 L C 3.185 180.055 176.870 0.001 0.000 1.080 464 L CA 2.279 57.106 54.840 -0.022 0.000 0.754 464 L CB -0.223 41.803 42.059 -0.056 0.000 0.893 464 L HN 0.449 nan 8.230 nan 0.000 0.433 465 R N -1.167 119.322 120.500 -0.019 0.000 2.096 465 R HA -0.121 4.219 4.340 0.000 0.000 0.235 465 R C 1.804 178.120 176.300 0.026 0.000 1.127 465 R CA 1.796 57.892 56.100 -0.007 0.000 0.968 465 R CB -1.039 29.245 30.300 -0.026 0.000 0.861 465 R HN 0.243 nan 8.270 nan 0.000 0.440 466 V N 1.646 121.586 119.914 0.043 0.000 2.358 466 V HA -0.171 3.949 4.120 0.000 0.000 0.246 466 V C 2.776 178.935 176.094 0.108 0.000 1.047 466 V CA 1.772 64.120 62.300 0.080 0.000 1.035 466 V CB -0.805 31.081 31.823 0.105 0.000 0.658 466 V HN 0.582 nan 8.190 nan 0.000 0.452 467 A N 0.305 123.190 122.820 0.109 0.000 1.851 467 A HA -0.194 4.126 4.320 0.000 0.000 0.216 467 A C 2.368 180.020 177.584 0.113 0.000 1.195 467 A CA 2.359 54.468 52.037 0.120 0.000 0.622 467 A CB -0.924 18.144 19.000 0.113 0.000 0.831 467 A HN 0.333 nan 8.150 nan 0.000 0.444 468 V N 0.109 120.078 119.914 0.091 0.000 2.594 468 V HA -0.249 3.871 4.120 0.000 0.000 0.253 468 V C 2.437 178.608 176.094 0.129 0.000 1.069 468 V CA 2.287 64.647 62.300 0.101 0.000 1.082 468 V CB -0.773 31.091 31.823 0.068 0.000 0.680 468 V HN 0.762 nan 8.190 nan 0.000 0.469 469 E N 0.110 120.376 120.200 0.111 0.000 2.107 469 E HA -0.128 4.222 4.350 0.000 0.000 0.191 469 E C 2.267 178.979 176.600 0.187 0.000 0.982 469 E CA 1.002 57.482 56.400 0.133 0.000 0.809 469 E CB -0.152 29.599 29.700 0.085 0.000 0.756 469 E HN 0.576 nan 8.360 nan 0.000 0.459 470 A N 1.284 124.200 122.820 0.161 0.000 1.858 470 A HA -0.160 4.160 4.320 0.000 0.000 0.216 470 A C 2.181 179.858 177.584 0.154 0.000 1.190 470 A CA 1.109 53.244 52.037 0.163 0.000 0.617 470 A CB -0.803 18.295 19.000 0.163 0.000 0.827 470 A HN 0.304 nan 8.150 nan 0.000 0.443 471 L N -1.952 119.359 121.223 0.147 0.000 2.081 471 L HA -0.260 4.080 4.340 0.000 0.000 0.212 471 L C 2.632 179.577 176.870 0.125 0.000 1.080 471 L CA 2.178 57.094 54.840 0.127 0.000 0.754 471 L CB -0.720 41.414 42.059 0.125 0.000 0.893 471 L HN 0.656 nan 8.230 nan 0.000 0.433 472 Y N 0.859 121.192 120.300 0.054 0.000 2.200 472 Y HA -0.246 4.304 4.550 0.000 0.000 0.290 472 Y C 2.405 178.316 175.900 0.020 0.000 1.137 472 Y CA 1.629 59.752 58.100 0.038 0.000 1.163 472 Y CB -0.111 38.376 38.460 0.045 0.000 0.988 472 Y HN 0.166 nan 8.280 nan 0.000 0.518 473 D N 0.178 120.649 120.400 0.118 0.000 2.144 473 D HA -0.175 4.465 4.640 0.000 0.000 0.199 473 D C 2.206 178.464 176.300 -0.071 0.000 0.984 473 D CA 1.308 55.328 54.000 0.033 0.000 0.834 473 D CB -0.357 40.524 40.800 0.135 0.000 0.955 473 D HN 0.506 nan 8.370 nan 0.000 0.465 474 A N 1.403 124.217 122.820 -0.010 0.000 1.835 474 A HA -0.078 4.242 4.320 0.000 0.000 0.215 474 A C 2.364 179.840 177.584 -0.179 0.000 1.199 474 A CA 2.391 54.417 52.037 -0.018 0.000 0.615 474 A CB -1.010 18.038 19.000 0.080 0.000 0.838 474 A HN 0.222 nan 8.150 nan 0.000 0.444 475 A N -0.633 122.092 122.820 -0.157 0.000 2.084 475 A HA -0.229 4.091 4.320 0.000 0.000 0.221 475 A C 1.675 179.085 177.584 -0.290 0.000 1.161 475 A CA 2.255 54.175 52.037 -0.195 0.000 0.653 475 A CB -0.743 18.158 19.000 -0.165 0.000 0.802 475 A HN 0.573 nan 8.150 nan 0.000 0.457 476 D N -1.485 118.689 120.400 -0.376 0.000 2.355 476 D HA -0.018 4.622 4.640 0.000 0.000 0.218 476 D C 0.863 176.953 176.300 -0.350 0.000 1.004 476 D CA 0.984 54.758 54.000 -0.377 0.000 0.880 476 D CB 0.141 40.698 40.800 -0.406 0.000 0.911 476 D HN 0.400 nan 8.370 nan 0.000 0.528 477 D N -1.116 118.990 120.400 -0.490 0.000 2.348 477 D HA 0.017 4.657 4.640 0.000 0.000 0.283 477 D C -0.452 175.458 176.300 -0.649 0.000 1.096 477 D CA 0.009 53.580 54.000 -0.715 0.000 0.863 477 D CB 0.426 40.389 40.800 -1.394 0.000 1.465 477 D HN 0.092 nan 8.370 nan 0.000 0.515 478 D N 0.732 120.846 120.400 -0.477 0.000 2.443 478 D HA 0.084 4.724 4.640 0.000 0.000 0.221 478 D C 1.357 177.594 176.300 -0.106 0.000 1.097 478 D CA -0.133 53.771 54.000 -0.160 0.000 0.865 478 D CB 1.033 41.842 40.800 0.015 0.000 1.034 478 D HN -0.161 nan 8.370 nan 0.000 0.511 479 S N 2.523 118.176 115.700 -0.077 0.000 2.493 479 S HA -0.167 4.303 4.470 0.000 0.000 0.243 479 S C 1.573 176.151 174.600 -0.036 0.000 0.991 479 S CA 0.699 58.863 58.200 -0.060 0.000 0.957 479 S CB -0.069 63.106 63.200 -0.043 0.000 0.756 479 S HN 0.418 nan 8.310 nan 0.000 0.521 480 A N 0.046 122.856 122.820 -0.016 0.000 2.387 480 A HA 0.417 4.737 4.320 0.000 0.000 0.234 480 A C 1.816 179.400 177.584 0.001 0.000 1.253 480 A CA 0.372 52.408 52.037 -0.002 0.000 0.894 480 A CB -0.288 18.722 19.000 0.016 0.000 0.963 480 A HN 0.488 nan 8.150 nan 0.000 0.508 481 T N -0.603 113.943 114.554 -0.014 0.000 3.045 481 T HA 0.401 4.751 4.350 0.000 0.000 0.239 481 T C 1.028 175.716 174.700 -0.020 0.000 1.008 481 T CA 0.973 63.068 62.100 -0.007 0.000 1.143 481 T CB -0.108 68.757 68.868 -0.005 0.000 0.894 481 T HN 1.451 nan 8.240 nan 0.000 0.451 482 G N 1.487 110.258 108.800 -0.047 0.000 3.273 482 G HA2 0.136 4.096 3.960 0.000 0.000 0.325 482 G HA3 0.136 4.096 3.960 0.000 0.000 0.325 482 G C 0.226 175.101 174.900 -0.041 0.000 0.960 482 G CA -0.360 44.711 45.100 -0.049 0.000 0.808 482 G HN 0.640 nan 8.290 nan 0.000 0.387 483 G N 2.435 111.198 108.800 -0.061 0.000 2.494 483 G HA2 0.775 4.735 3.960 0.000 0.000 0.270 483 G HA3 0.775 4.735 3.960 0.000 0.000 0.270 483 G C -2.072 172.833 174.900 0.009 0.000 1.423 483 G CA -0.638 44.455 45.100 -0.013 0.000 1.055 483 G HN 0.659 nan 8.290 nan 0.000 0.536 484 P HA 0.219 nan 4.420 nan 0.000 0.276 484 P C -1.151 176.041 177.300 -0.180 0.000 1.253 484 P CA -0.172 62.906 63.100 -0.037 0.000 0.766 484 P CB 1.146 32.975 31.700 0.215 0.000 0.845 485 D N 3.178 123.359 120.400 -0.365 0.000 2.441 485 D HA 0.124 4.764 4.640 0.000 0.000 0.221 485 D C 0.937 177.006 176.300 -0.385 0.000 1.156 485 D CA -0.123 53.706 54.000 -0.285 0.000 0.896 485 D CB 0.257 40.930 40.800 -0.212 0.000 1.028 485 D HN 0.152 nan 8.370 nan 0.000 0.509 486 L N 2.905 124.004 121.223 -0.208 0.000 1.988 486 L HA -0.133 4.207 4.340 0.000 0.000 0.207 486 L C 2.445 179.279 176.870 -0.060 0.000 1.071 486 L CA 0.541 55.326 54.840 -0.092 0.000 0.744 486 L CB -0.575 41.504 42.059 0.033 0.000 0.893 486 L HN 0.301 nan 8.230 nan 0.000 0.433 487 V N -0.184 119.702 119.914 -0.047 0.000 2.363 487 V HA -0.354 3.766 4.120 0.000 0.000 0.254 487 V C 2.465 178.537 176.094 -0.038 0.000 1.074 487 V CA 2.230 64.511 62.300 -0.030 0.000 1.069 487 V CB -0.811 30.995 31.823 -0.029 0.000 0.659 487 V HN 0.456 nan 8.190 nan 0.000 0.455 488 R N -0.714 119.742 120.500 -0.073 0.000 2.307 488 R HA 0.308 4.648 4.340 0.000 0.000 0.200 488 R C 1.345 177.602 176.300 -0.073 0.000 0.893 488 R CA 0.697 56.758 56.100 -0.065 0.000 1.042 488 R CB 0.892 31.148 30.300 -0.073 0.000 1.059 488 R HN 0.587 nan 8.270 nan 0.000 0.530 489 G N 1.831 110.552 108.800 -0.131 0.000 2.248 489 G HA2 -0.167 3.793 3.960 0.000 0.000 0.252 489 G HA3 -0.167 3.793 3.960 0.000 0.000 0.252 489 G C -0.353 174.453 174.900 -0.157 0.000 1.085 489 G CA -0.145 44.907 45.100 -0.080 0.000 0.845 489 G HN 0.143 nan 8.290 nan 0.000 0.494 490 I N 0.075 120.379 120.570 -0.442 0.000 2.389 490 I HA 0.640 4.810 4.170 0.000 0.000 0.288 490 I C -0.284 175.502 176.117 -0.552 0.000 0.999 490 I CA -0.867 60.247 61.300 -0.310 0.000 1.129 490 I CB 1.068 38.960 38.000 -0.181 0.000 1.288 490 I HN 0.027 nan 8.210 nan 0.000 0.444 491 F N 5.881 125.837 119.950 0.010 0.000 2.563 491 F HA 0.543 5.070 4.527 0.000 0.000 0.316 491 F C -2.109 173.699 175.800 0.012 0.000 1.076 491 F CA -2.328 55.682 58.000 0.016 0.000 0.921 491 F CB 1.449 40.457 39.000 0.013 0.000 1.209 491 F HN 0.233 nan 8.300 nan 0.000 0.462 492 P HA 0.068 nan 4.420 nan 0.000 0.266 492 P C -0.271 177.088 177.300 0.098 0.000 1.193 492 P CA -0.094 63.077 63.100 0.118 0.000 0.770 492 P CB 0.325 32.097 31.700 0.121 0.000 0.836 493 T N -0.656 113.929 114.554 0.050 0.000 2.918 493 T HA 0.742 5.093 4.350 0.000 0.000 0.283 493 T C -0.322 174.395 174.700 0.028 0.000 1.001 493 T CA -0.683 61.432 62.100 0.024 0.000 1.041 493 T CB 1.169 70.023 68.868 -0.024 0.000 1.028 493 T HN 0.484 nan 8.240 nan 0.000 0.511 494 A N 0.943 123.776 122.820 0.021 0.000 2.572 494 A HA 0.731 5.051 4.320 0.000 0.000 0.295 494 A C -1.210 176.392 177.584 0.030 0.000 1.072 494 A CA -0.809 51.248 52.037 0.035 0.000 0.691 494 A CB 1.869 20.893 19.000 0.040 0.000 1.291 494 A HN 0.911 nan 8.150 nan 0.000 0.404 495 V N 2.198 122.143 119.914 0.050 0.000 2.760 495 V HA 0.508 4.628 4.120 0.000 0.000 0.309 495 V C -0.681 175.462 176.094 0.082 0.000 1.077 495 V CA -0.265 62.067 62.300 0.053 0.000 0.910 495 V CB 1.762 33.619 31.823 0.057 0.000 1.008 495 V HN 0.765 nan 8.190 nan 0.000 0.424 496 I N 5.129 125.745 120.570 0.076 0.000 2.562 496 I HA 0.592 4.762 4.170 0.000 0.000 0.301 496 I C -0.854 175.321 176.117 0.097 0.000 1.003 496 I CA -0.706 60.667 61.300 0.121 0.000 1.127 496 I CB 2.088 40.159 38.000 0.119 0.000 1.304 496 I HN 0.413 nan 8.210 nan 0.000 0.446 497 I N 4.280 124.928 120.570 0.129 0.000 2.466 497 I HA 0.380 4.551 4.170 0.000 0.000 0.289 497 I C -1.276 174.842 176.117 0.001 0.000 1.026 497 I CA -0.561 60.780 61.300 0.069 0.000 1.078 497 I CB 1.795 39.877 38.000 0.137 0.000 1.249 497 I HN 0.565 nan 8.210 nan 0.000 0.429 498 D N 4.583 124.880 120.400 -0.172 0.000 2.732 498 D HA 0.480 5.120 4.640 0.000 0.000 0.292 498 D C 0.841 176.653 176.300 -0.814 0.000 1.135 498 D CA -0.658 53.072 54.000 -0.449 0.000 1.071 498 D CB 1.055 41.776 40.800 -0.131 0.000 1.457 498 D HN 0.390 nan 8.370 nan 0.000 0.547 499 A N -0.287 122.000 122.820 -0.888 0.000 2.042 499 A HA -0.226 4.094 4.320 0.000 0.000 0.222 499 A C 1.458 179.006 177.584 -0.060 0.000 1.167 499 A CA 2.026 53.762 52.037 -0.502 0.000 0.649 499 A CB -0.822 18.093 19.000 -0.141 0.000 0.809 499 A HN 0.547 nan 8.150 nan 0.000 0.457 500 D N -1.338 119.007 120.400 -0.092 0.000 2.194 500 D HA 0.316 4.956 4.640 0.000 0.000 0.204 500 D C 1.179 177.408 176.300 -0.118 0.000 0.964 500 D CA 1.567 55.540 54.000 -0.045 0.000 0.846 500 D CB 0.220 40.988 40.800 -0.053 0.000 0.962 500 D HN 0.608 nan 8.370 nan 0.000 0.490 501 G N -0.892 107.777 108.800 -0.219 0.000 2.362 501 G HA2 0.411 4.371 3.960 0.000 0.000 0.288 501 G HA3 0.411 4.371 3.960 0.000 0.000 0.288 501 G C -1.695 173.035 174.900 -0.282 0.000 1.305 501 G CA -0.225 44.583 45.100 -0.487 0.000 0.910 501 G HN 0.253 nan 8.290 nan 0.000 0.518 502 A N -0.808 121.857 122.820 -0.259 0.000 2.304 502 A HA 0.874 5.194 4.320 0.000 0.000 0.323 502 A C -0.434 177.106 177.584 -0.074 0.000 1.195 502 A CA -0.529 51.447 52.037 -0.103 0.000 0.826 502 A CB 1.580 20.548 19.000 -0.054 0.000 1.184 502 A HN 1.756 nan 8.150 nan 0.000 0.496 503 V N 2.234 122.128 119.914 -0.033 0.000 2.925 503 V HA 0.280 4.400 4.120 0.000 0.000 0.311 503 V C -0.857 175.234 176.094 -0.005 0.000 1.104 503 V CA -1.053 61.232 62.300 -0.025 0.000 0.954 503 V CB 2.235 34.039 31.823 -0.031 0.000 1.022 503 V HN 0.924 nan 8.190 nan 0.000 0.427 504 D N 2.156 122.552 120.400 -0.006 0.000 2.450 504 D HA 0.147 4.787 4.640 0.000 0.000 0.247 504 D C -0.126 176.171 176.300 -0.005 0.000 1.162 504 D CA 0.220 54.219 54.000 -0.003 0.000 0.879 504 D CB 1.808 42.604 40.800 -0.008 0.000 1.163 504 D HN 0.227 nan 8.370 nan 0.000 0.472 505 V N 5.477 125.390 119.914 -0.001 0.000 2.439 505 V HA 0.107 4.227 4.120 0.000 0.000 0.271 505 V C -1.841 174.245 176.094 -0.013 0.000 1.040 505 V CA -1.271 61.024 62.300 -0.008 0.000 1.002 505 V CB 0.643 32.464 31.823 -0.004 0.000 1.000 505 V HN 0.374 nan 8.190 nan 0.000 0.477 506 P HA 0.118 nan 4.420 nan 0.000 0.271 506 P C 0.919 178.198 177.300 -0.036 0.000 1.216 506 P CA -0.327 62.760 63.100 -0.023 0.000 0.771 506 P CB 0.504 32.188 31.700 -0.027 0.000 0.864 507 E N 1.027 121.212 120.200 -0.025 0.000 2.219 507 E HA -0.213 4.137 4.350 0.000 0.000 0.198 507 E C 1.087 177.605 176.600 -0.138 0.000 0.998 507 E CA 1.453 57.828 56.400 -0.043 0.000 0.818 507 E CB -0.695 29.023 29.700 0.031 0.000 0.741 507 E HN 0.302 nan 8.360 nan 0.000 0.477 508 S N 1.584 117.222 115.700 -0.103 0.000 2.389 508 S HA -0.296 4.174 4.470 0.000 0.000 0.229 508 S C 1.983 176.491 174.600 -0.153 0.000 1.048 508 S CA 1.785 59.911 58.200 -0.123 0.000 1.117 508 S CB -0.489 62.666 63.200 -0.074 0.000 1.020 508 S HN 0.327 nan 8.310 nan 0.000 0.430 509 R N 0.694 121.126 120.500 -0.114 0.000 2.189 509 R HA 0.091 4.431 4.340 0.000 0.000 0.223 509 R C 2.085 178.307 176.300 -0.131 0.000 1.092 509 R CA 0.797 56.832 56.100 -0.108 0.000 0.989 509 R CB -0.275 29.979 30.300 -0.077 0.000 0.876 509 R HN 0.470 nan 8.270 nan 0.000 0.457 510 I N -0.100 120.380 120.570 -0.150 0.000 2.235 510 I HA -0.147 4.023 4.170 0.000 0.000 0.241 510 I C 2.503 178.425 176.117 -0.325 0.000 1.085 510 I CA 1.034 62.239 61.300 -0.158 0.000 1.378 510 I CB -0.464 37.486 38.000 -0.083 0.000 1.076 510 I HN 0.180 nan 8.210 nan 0.000 0.415 511 A N 0.595 123.034 122.820 -0.635 0.000 1.892 511 A HA -0.312 4.008 4.320 0.000 0.000 0.218 511 A C 2.318 179.558 177.584 -0.574 0.000 1.188 511 A CA 2.276 53.568 52.037 -1.242 0.000 0.631 511 A CB -0.838 17.371 19.000 -1.317 0.000 0.822 511 A HN 0.539 nan 8.150 nan 0.000 0.447 512 E N -0.322 119.675 120.200 -0.339 0.000 2.023 512 E HA -0.218 4.132 4.350 0.000 0.000 0.196 512 E C 2.026 178.536 176.600 -0.150 0.000 1.003 512 E CA 1.410 57.696 56.400 -0.190 0.000 0.809 512 E CB -0.279 29.336 29.700 -0.142 0.000 0.755 512 E HN 0.592 nan 8.360 nan 0.000 0.449 513 L N 0.448 121.586 121.223 -0.143 0.000 2.043 513 L HA -0.253 4.087 4.340 0.000 0.000 0.212 513 L C 2.663 179.479 176.870 -0.090 0.000 1.075 513 L CA 1.335 56.115 54.840 -0.100 0.000 0.752 513 L CB -0.449 41.562 42.059 -0.080 0.000 0.891 513 L HN 0.287 nan 8.230 nan 0.000 0.432 514 A N -0.052 122.711 122.820 -0.095 0.000 1.873 514 A HA -0.263 4.057 4.320 0.000 0.000 0.218 514 A C 2.315 179.869 177.584 -0.049 0.000 1.193 514 A CA 1.901 53.926 52.037 -0.020 0.000 0.629 514 A CB -0.592 18.486 19.000 0.131 0.000 0.826 514 A HN 0.371 nan 8.150 nan 0.000 0.447 515 R N -0.643 119.830 120.500 -0.044 0.000 2.096 515 R HA -0.106 4.234 4.340 0.000 0.000 0.235 515 R C 2.514 178.774 176.300 -0.068 0.000 1.127 515 R CA 1.128 57.207 56.100 -0.035 0.000 0.968 515 R CB -0.637 29.648 30.300 -0.024 0.000 0.861 515 R HN 0.544 nan 8.270 nan 0.000 0.440 516 A N 2.144 124.918 122.820 -0.077 0.000 1.869 516 A HA -0.218 4.102 4.320 0.000 0.000 0.218 516 A C 2.125 179.649 177.584 -0.100 0.000 1.203 516 A CA 1.788 53.780 52.037 -0.076 0.000 0.638 516 A CB -0.575 18.383 19.000 -0.071 0.000 0.831 516 A HN 0.147 nan 8.150 nan 0.000 0.450 517 I N -0.101 120.385 120.570 -0.140 0.000 2.226 517 I HA -0.232 3.938 4.170 0.000 0.000 0.245 517 I C 2.435 178.374 176.117 -0.297 0.000 1.100 517 I CA 1.356 62.526 61.300 -0.217 0.000 1.374 517 I CB -1.525 36.300 38.000 -0.291 0.000 1.057 517 I HN 0.340 nan 8.210 nan 0.000 0.413 518 I N 0.919 121.315 120.570 -0.290 0.000 2.202 518 I HA -0.236 3.934 4.170 0.000 0.000 0.242 518 I C 2.545 178.600 176.117 -0.105 0.000 1.091 518 I CA 1.313 62.475 61.300 -0.231 0.000 1.368 518 I CB -0.412 37.520 38.000 -0.112 0.000 1.058 518 I HN 0.211 nan 8.210 nan 0.000 0.410 519 E N 0.875 121.030 120.200 -0.076 0.000 2.047 519 E HA -0.192 4.159 4.350 0.000 0.000 0.191 519 E C 2.332 178.908 176.600 -0.041 0.000 0.987 519 E CA 1.760 58.134 56.400 -0.043 0.000 0.799 519 E CB -0.138 29.541 29.700 -0.035 0.000 0.752 519 E HN 0.518 nan 8.360 nan 0.000 0.449 520 S N 1.039 116.706 115.700 -0.054 0.000 2.383 520 S HA -0.197 4.273 4.470 0.000 0.000 0.229 520 S C 1.965 176.547 174.600 -0.030 0.000 1.030 520 S CA 0.969 59.145 58.200 -0.041 0.000 1.002 520 S CB -0.247 62.925 63.200 -0.047 0.000 0.829 520 S HN 0.139 nan 8.310 nan 0.000 0.467 521 R N 0.959 121.434 120.500 -0.042 0.000 2.115 521 R HA 0.160 4.500 4.340 0.000 0.000 0.226 521 R C 1.744 178.049 176.300 0.008 0.000 1.100 521 R CA 0.705 56.801 56.100 -0.008 0.000 0.980 521 R CB -0.394 29.908 30.300 0.002 0.000 0.875 521 R HN 0.471 nan 8.270 nan 0.000 0.445 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.205 58.200 0.009 0.000 1.107 522 S CB 0.000 63.202 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517