REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hfa_1_V 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 RSGADT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.729 174.700 0.049 0.000 1.109 301 T CA 0.000 62.120 62.100 0.034 0.000 1.349 301 T CB 0.000 68.888 68.868 0.033 0.000 0.612 302 T N 2.955 117.538 114.554 0.049 0.000 2.921 302 T HA 0.718 5.068 4.350 0.000 0.000 0.297 302 T C -0.763 173.972 174.700 0.058 0.000 1.013 302 T CA -0.565 61.572 62.100 0.062 0.000 0.990 302 T CB 0.959 69.872 68.868 0.076 0.000 1.023 302 T HN 0.488 nan 8.240 nan 0.000 0.447 303 I N 3.137 123.746 120.570 0.065 0.000 2.466 303 I HA 0.603 4.773 4.170 0.000 0.000 0.289 303 I C -0.241 175.925 176.117 0.082 0.000 1.026 303 I CA -1.243 60.097 61.300 0.067 0.000 1.078 303 I CB 1.951 39.991 38.000 0.066 0.000 1.249 303 I HN 0.436 nan 8.210 nan 0.000 0.429 304 V N 2.863 122.828 119.914 0.085 0.000 2.815 304 V HA 1.033 5.153 4.120 0.000 0.000 0.314 304 V C -0.435 175.726 176.094 0.112 0.000 1.064 304 V CA -0.469 61.891 62.300 0.099 0.000 0.952 304 V CB 1.748 33.625 31.823 0.090 0.000 1.020 304 V HN 0.838 nan 8.190 nan 0.000 0.439 305 A N 4.128 127.026 122.820 0.131 0.000 2.520 305 A HA 0.960 5.281 4.320 0.000 0.000 0.298 305 A C -1.172 176.514 177.584 0.169 0.000 1.051 305 A CA -0.550 51.575 52.037 0.145 0.000 0.690 305 A CB 1.703 20.787 19.000 0.139 0.000 1.281 305 A HN 2.235 nan 8.150 nan 0.000 0.402 306 L N -1.285 120.057 121.223 0.199 0.000 2.465 306 L HA 0.745 5.085 4.340 0.000 0.000 0.257 306 L C -0.787 176.254 176.870 0.284 0.000 0.988 306 L CA -0.860 54.127 54.840 0.245 0.000 0.827 306 L CB 1.476 43.721 42.059 0.310 0.000 1.397 306 L HN 0.512 nan 8.230 nan 0.000 0.410 307 K N 1.692 122.260 120.400 0.281 0.000 2.172 307 K HA 0.587 4.907 4.320 0.000 0.000 0.276 307 K C -1.316 175.485 176.600 0.335 0.000 1.013 307 K CA -0.431 55.985 56.287 0.215 0.000 0.913 307 K CB 1.091 33.667 32.500 0.127 0.000 1.055 307 K HN 0.733 nan 8.250 nan 0.000 0.461 308 Y N -0.236 120.164 120.300 0.167 0.000 2.633 308 Y HA 0.546 5.096 4.550 0.000 0.000 0.339 308 Y C -2.841 173.110 175.900 0.085 0.000 1.045 308 Y CA -3.739 54.424 58.100 0.105 0.000 1.098 308 Y CB 0.280 38.785 38.460 0.074 0.000 1.296 308 Y HN 0.377 nan 8.280 nan 0.000 0.494 309 P HA 0.200 nan 4.420 nan 0.000 0.264 309 P C 0.604 177.911 177.300 0.011 0.000 1.236 309 P CA 1.972 65.111 63.100 0.065 0.000 0.811 309 P CB 0.414 32.184 31.700 0.116 0.000 0.840 310 G N 2.181 110.922 108.800 -0.098 0.000 2.195 310 G HA2 0.012 3.972 3.960 0.000 0.000 0.224 310 G HA3 0.012 3.972 3.960 0.000 0.000 0.224 310 G C 0.321 175.143 174.900 -0.129 0.000 0.990 310 G CA -0.284 44.802 45.100 -0.023 0.000 0.639 310 G HN 0.916 nan 8.290 nan 0.000 0.514 311 G N -2.066 106.338 108.800 -0.660 0.000 2.494 311 G HA2 0.700 4.660 3.960 0.000 0.000 0.308 311 G HA3 0.700 4.660 3.960 0.000 0.000 0.308 311 G C -1.545 172.973 174.900 -0.637 0.000 1.263 311 G CA 0.417 45.171 45.100 -0.577 0.000 0.840 311 G HN 1.551 nan 8.290 nan 0.000 0.479 312 V N -1.122 118.705 119.914 -0.146 0.000 3.087 312 V HA 0.817 4.937 4.120 0.000 0.000 0.306 312 V C -1.299 174.989 176.094 0.324 0.000 1.187 312 V CA -0.603 61.766 62.300 0.114 0.000 0.999 312 V CB 1.898 33.782 31.823 0.102 0.000 1.049 312 V HN 1.446 nan 8.190 nan 0.000 0.431 313 V N 7.083 127.190 119.914 0.322 0.000 2.735 313 V HA 0.787 4.908 4.120 0.000 0.000 0.310 313 V C -0.740 175.460 176.094 0.176 0.000 1.061 313 V CA -0.520 61.925 62.300 0.242 0.000 0.913 313 V CB 1.896 33.845 31.823 0.209 0.000 1.005 313 V HN 1.060 nan 8.190 nan 0.000 0.428 314 M N 6.143 125.825 119.600 0.137 0.000 2.393 314 M HA 0.888 5.368 4.480 0.000 0.000 0.299 314 M C -1.134 175.216 176.300 0.085 0.000 1.103 314 M CA -0.351 55.018 55.300 0.115 0.000 0.910 314 M CB 1.889 34.559 32.600 0.116 0.000 1.659 314 M HN 0.942 nan 8.290 nan 0.000 0.445 315 A N 2.867 125.733 122.820 0.077 0.000 2.475 315 A HA 0.971 5.291 4.320 0.000 0.000 0.301 315 A C -0.860 176.755 177.584 0.051 0.000 1.059 315 A CA -0.455 51.617 52.037 0.059 0.000 0.710 315 A CB 1.897 20.936 19.000 0.065 0.000 1.288 315 A HN 0.983 nan 8.150 nan 0.000 0.408 316 G N 0.772 109.592 108.800 0.034 0.000 2.612 316 G HA2 0.579 4.540 3.960 0.000 0.000 0.298 316 G HA3 0.579 4.540 3.960 0.000 0.000 0.298 316 G C -0.929 173.986 174.900 0.025 0.000 1.336 316 G CA -0.279 44.836 45.100 0.025 0.000 0.953 316 G HN 0.883 nan 8.290 nan 0.000 0.482 317 D N -0.376 120.039 120.400 0.025 0.000 2.414 317 D HA 0.234 4.874 4.640 0.000 0.000 0.259 317 D C 0.190 176.493 176.300 0.004 0.000 1.269 317 D CA -0.515 53.497 54.000 0.020 0.000 1.028 317 D CB 1.247 42.056 40.800 0.015 0.000 1.093 317 D HN 0.243 nan 8.370 nan 0.000 0.545 318 R N -1.014 119.484 120.500 -0.003 0.000 2.509 318 R HA 0.154 4.494 4.340 0.000 0.000 0.297 318 R C 0.574 176.866 176.300 -0.013 0.000 0.951 318 R CA -0.415 55.679 56.100 -0.010 0.000 1.103 318 R CB 0.039 30.330 30.300 -0.014 0.000 1.283 318 R HN 0.484 nan 8.270 nan 0.000 0.534 319 R N 1.782 122.274 120.500 -0.013 0.000 2.457 319 R HA 0.291 4.631 4.340 0.000 0.000 0.284 319 R C -0.531 175.765 176.300 -0.006 0.000 1.024 319 R CA 0.021 56.112 56.100 -0.014 0.000 1.025 319 R CB 0.908 31.195 30.300 -0.020 0.000 1.063 319 R HN 0.050 nan 8.270 nan 0.000 0.493 320 S N 1.336 117.032 115.700 -0.006 0.000 2.536 320 S HA 0.560 5.030 4.470 0.000 0.000 0.287 320 S C -0.795 173.803 174.600 -0.005 0.000 1.101 320 S CA -0.743 57.456 58.200 -0.002 0.000 0.950 320 S CB 1.989 65.190 63.200 0.001 0.000 1.056 320 S HN 0.717 nan 8.310 nan 0.000 0.481 321 T N -0.784 113.769 114.554 -0.002 0.000 2.907 321 T HA 0.594 4.944 4.350 0.000 0.000 0.292 321 T C -0.964 173.735 174.700 -0.002 0.000 1.043 321 T CA -0.711 61.387 62.100 -0.004 0.000 1.003 321 T CB 1.751 70.617 68.868 -0.003 0.000 1.084 321 T HN 0.751 nan 8.240 nan 0.000 0.483 322 Q N 1.307 121.105 119.800 -0.004 0.000 2.456 322 Q HA 0.488 4.828 4.340 0.000 0.000 0.252 322 Q C 0.896 176.894 176.000 -0.003 0.000 1.042 322 Q CA 0.235 56.036 55.803 -0.003 0.000 0.766 322 Q CB 0.046 28.781 28.738 -0.004 0.000 1.196 322 Q HN 1.302 nan 8.270 nan 0.000 0.504 323 G N 3.810 112.610 108.800 -0.001 0.000 2.565 323 G HA2 -0.398 3.562 3.960 0.000 0.000 0.295 323 G HA3 -0.398 3.562 3.960 0.000 0.000 0.295 323 G C 0.583 175.482 174.900 -0.001 0.000 1.165 323 G CA 0.396 45.496 45.100 -0.000 0.000 0.977 323 G HN 0.637 nan 8.290 nan 0.000 0.546 324 N N 0.796 119.494 118.700 -0.003 0.000 2.415 324 N HA 0.139 4.879 4.740 0.000 0.000 0.176 324 N C 1.270 176.775 175.510 -0.009 0.000 1.042 324 N CA 0.557 53.604 53.050 -0.006 0.000 0.902 324 N CB -0.096 38.387 38.487 -0.006 0.000 0.986 324 N HN 0.561 nan 8.380 nan 0.000 0.447 325 M N 1.019 120.614 119.600 -0.008 0.000 2.217 325 M HA 0.187 4.667 4.480 0.000 0.000 0.354 325 M C 0.074 176.368 176.300 -0.011 0.000 1.225 325 M CA -0.005 55.289 55.300 -0.010 0.000 1.137 325 M CB 1.188 33.783 32.600 -0.008 0.000 1.576 325 M HN -0.162 nan 8.290 nan 0.000 0.461 326 I N 2.613 123.175 120.570 -0.014 0.000 2.436 326 I HA -0.031 4.139 4.170 0.000 0.000 0.289 326 I C 1.091 177.200 176.117 -0.013 0.000 1.083 326 I CA 0.170 61.461 61.300 -0.015 0.000 1.372 326 I CB 0.758 38.746 38.000 -0.021 0.000 1.408 326 I HN 0.837 nan 8.210 nan 0.000 0.516 327 S N 3.541 119.235 115.700 -0.010 0.000 2.523 327 S HA 0.374 4.845 4.470 0.000 0.000 0.217 327 S C 0.555 175.150 174.600 -0.007 0.000 0.996 327 S CA -0.052 58.143 58.200 -0.008 0.000 0.921 327 S CB 0.644 63.841 63.200 -0.005 0.000 0.829 327 S HN 0.734 nan 8.310 nan 0.000 0.495 328 G N 0.310 109.105 108.800 -0.009 0.000 2.732 328 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 328 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 328 G C -0.459 174.432 174.900 -0.015 0.000 1.448 328 G CA -0.972 44.123 45.100 -0.009 0.000 0.911 328 G HN 0.102 nan 8.290 nan 0.000 0.528 329 R N -0.261 120.229 120.500 -0.017 0.000 2.531 329 R HA 0.198 4.538 4.340 0.000 0.000 0.316 329 R C -0.058 176.226 176.300 -0.026 0.000 0.955 329 R CA 0.475 56.557 56.100 -0.029 0.000 1.120 329 R CB 1.024 31.301 30.300 -0.038 0.000 1.361 329 R HN 0.564 nan 8.270 nan 0.000 0.534 330 D N -0.761 119.632 120.400 -0.012 0.000 2.594 330 D HA 0.063 4.703 4.640 0.000 0.000 0.256 330 D C -0.053 176.250 176.300 0.005 0.000 1.393 330 D CA -0.335 53.663 54.000 -0.004 0.000 0.797 330 D CB 0.267 41.068 40.800 0.002 0.000 1.110 330 D HN -0.248 nan 8.370 nan 0.000 0.495 331 V N 1.094 121.010 119.914 0.003 0.000 2.694 331 V HA 0.085 4.205 4.120 0.000 0.000 0.306 331 V C 0.781 176.870 176.094 -0.009 0.000 1.054 331 V CA 0.092 62.397 62.300 0.009 0.000 1.161 331 V CB 0.380 32.208 31.823 0.009 0.000 0.916 331 V HN 0.173 nan 8.190 nan 0.000 0.490 332 R N 3.973 124.463 120.500 -0.016 0.000 2.295 332 R HA 0.433 4.773 4.340 0.000 0.000 0.324 332 R C 0.189 176.340 176.300 -0.249 0.000 0.968 332 R CA -0.537 55.498 56.100 -0.107 0.000 0.837 332 R CB 1.452 31.701 30.300 -0.085 0.000 1.133 332 R HN 0.653 nan 8.270 nan 0.000 0.450 333 K N 0.991 121.227 120.400 -0.274 0.000 2.402 333 K HA 0.179 4.500 4.320 0.000 0.000 0.203 333 K C -0.217 176.175 176.600 -0.347 0.000 1.077 333 K CA 0.097 56.236 56.287 -0.247 0.000 1.051 333 K CB 1.362 33.817 32.500 -0.075 0.000 0.907 333 K HN 0.182 nan 8.250 nan 0.000 0.554 334 V N 2.328 121.978 119.914 -0.440 0.000 2.378 334 V HA 0.313 4.433 4.120 0.000 0.000 0.288 334 V C -1.217 174.655 176.094 -0.372 0.000 1.016 334 V CA -0.808 61.327 62.300 -0.276 0.000 0.840 334 V CB 0.435 32.199 31.823 -0.099 0.000 0.994 334 V HN 0.055 nan 8.190 nan 0.000 0.431 335 Y N 3.918 124.265 120.300 0.079 0.000 2.393 335 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 335 Y C 0.376 176.326 175.900 0.085 0.000 0.988 335 Y CA -1.194 56.952 58.100 0.076 0.000 1.078 335 Y CB 1.623 40.132 38.460 0.081 0.000 1.203 335 Y HN 0.460 nan 8.280 nan 0.000 0.453 336 I N 3.211 123.920 120.570 0.232 0.000 2.452 336 I HA 0.030 4.200 4.170 0.000 0.000 0.287 336 I C 0.845 177.052 176.117 0.151 0.000 1.079 336 I CA 0.370 61.763 61.300 0.155 0.000 1.387 336 I CB 0.874 38.932 38.000 0.096 0.000 1.404 336 I HN 0.838 nan 8.210 nan 0.000 0.522 337 T N 0.162 114.803 114.554 0.144 0.000 2.990 337 T HA 0.149 4.499 4.350 0.000 0.000 0.249 337 T C 0.113 174.821 174.700 0.013 0.000 1.039 337 T CA -0.099 62.061 62.100 0.100 0.000 1.036 337 T CB 0.071 69.053 68.868 0.190 0.000 0.994 337 T HN 0.723 nan 8.240 nan 0.000 0.489 338 D N -0.372 120.052 120.400 0.040 0.000 2.838 338 D HA 0.185 4.825 4.640 0.000 0.000 0.334 338 D C -0.375 175.937 176.300 0.021 0.000 1.315 338 D CA -0.574 53.440 54.000 0.023 0.000 0.917 338 D CB 0.135 40.944 40.800 0.013 0.000 1.435 338 D HN -0.245 nan 8.370 nan 0.000 0.517 339 D N -1.282 119.117 120.400 -0.002 0.000 2.221 339 D HA -0.111 4.529 4.640 0.000 0.000 0.204 339 D C 0.264 176.334 176.300 -0.382 0.000 0.982 339 D CA 1.456 55.347 54.000 -0.181 0.000 0.857 339 D CB -0.030 40.661 40.800 -0.181 0.000 0.934 339 D HN 0.363 nan 8.370 nan 0.000 0.475 340 Y N -1.005 119.346 120.300 0.085 0.000 2.707 340 Y HA 0.183 4.733 4.550 0.000 0.000 0.249 340 Y C 0.266 176.267 175.900 0.169 0.000 1.166 340 Y CA -0.406 57.767 58.100 0.123 0.000 1.184 340 Y CB 0.761 39.307 38.460 0.144 0.000 1.240 340 Y HN -0.204 nan 8.280 nan 0.000 0.547 341 T N -1.702 113.001 114.554 0.247 0.000 2.900 341 T HA 0.913 5.264 4.350 0.000 0.000 0.303 341 T C -0.835 173.991 174.700 0.209 0.000 1.142 341 T CA -0.786 61.476 62.100 0.269 0.000 1.007 341 T CB 2.162 71.208 68.868 0.297 0.000 1.156 341 T HN 0.086 nan 8.240 nan 0.000 0.490 342 A N 1.418 124.371 122.820 0.223 0.000 2.475 342 A HA 0.848 5.168 4.320 0.000 0.000 0.301 342 A C -0.358 177.351 177.584 0.208 0.000 1.059 342 A CA -0.901 51.254 52.037 0.198 0.000 0.710 342 A CB 1.853 20.947 19.000 0.155 0.000 1.288 342 A HN 0.924 nan 8.150 nan 0.000 0.408 343 T N 0.917 115.596 114.554 0.208 0.000 2.824 343 T HA 0.667 5.017 4.350 0.000 0.000 0.282 343 T C 0.081 174.871 174.700 0.150 0.000 0.993 343 T CA -0.095 62.107 62.100 0.171 0.000 0.967 343 T CB 1.700 70.664 68.868 0.159 0.000 0.960 343 T HN 1.162 nan 8.240 nan 0.000 0.441 344 G N 2.237 111.105 108.800 0.113 0.000 2.461 344 G HA2 0.735 4.696 3.960 0.000 0.000 0.323 344 G HA3 0.735 4.696 3.960 0.000 0.000 0.323 344 G C -0.961 173.997 174.900 0.097 0.000 1.229 344 G CA -0.633 44.516 45.100 0.081 0.000 0.941 344 G HN 0.735 nan 8.290 nan 0.000 0.477 345 I N 1.403 122.032 120.570 0.099 0.000 2.499 345 I HA 0.563 4.733 4.170 0.000 0.000 0.288 345 I C 0.206 176.377 176.117 0.090 0.000 1.048 345 I CA -0.926 60.445 61.300 0.119 0.000 1.062 345 I CB 2.296 40.401 38.000 0.175 0.000 1.238 345 I HN 0.567 nan 8.210 nan 0.000 0.426 346 A N 4.385 127.257 122.820 0.087 0.000 2.324 346 A HA 0.996 5.316 4.320 0.000 0.000 0.330 346 A C 0.245 177.864 177.584 0.059 0.000 1.165 346 A CA 0.159 52.236 52.037 0.065 0.000 0.813 346 A CB 1.243 20.281 19.000 0.063 0.000 1.197 346 A HN 1.148 nan 8.150 nan 0.000 0.484 347 G N -0.180 108.642 108.800 0.038 0.000 2.306 347 G HA2 0.210 4.170 3.960 0.000 0.000 0.262 347 G HA3 0.210 4.170 3.960 0.000 0.000 0.262 347 G C -0.173 174.727 174.900 -0.001 0.000 1.263 347 G CA -0.306 44.807 45.100 0.022 0.000 1.088 347 G HN 1.270 nan 8.290 nan 0.000 0.489 348 T N 1.824 116.365 114.554 -0.022 0.000 2.750 348 T HA 0.373 4.723 4.350 0.000 0.000 0.277 348 T C 1.878 176.545 174.700 -0.055 0.000 0.996 348 T CA 1.285 63.360 62.100 -0.042 0.000 1.195 348 T CB 0.902 69.732 68.868 -0.063 0.000 0.963 348 T HN 1.737 nan 8.240 nan 0.000 0.516 349 A N 4.526 127.327 122.820 -0.032 0.000 1.873 349 A HA -0.061 4.259 4.320 0.000 0.000 0.218 349 A C 2.613 180.171 177.584 -0.045 0.000 1.193 349 A CA 1.916 53.941 52.037 -0.020 0.000 0.629 349 A CB -1.195 17.802 19.000 -0.005 0.000 0.826 349 A HN 0.971 nan 8.150 nan 0.000 0.447 350 A N -0.819 121.965 122.820 -0.061 0.000 1.917 350 A HA -0.060 4.260 4.320 0.000 0.000 0.219 350 A C 2.252 179.748 177.584 -0.147 0.000 1.182 350 A CA 2.071 54.059 52.037 -0.081 0.000 0.633 350 A CB -0.988 17.969 19.000 -0.071 0.000 0.819 350 A HN 0.483 nan 8.150 nan 0.000 0.448 351 V N -0.392 119.394 119.914 -0.213 0.000 2.453 351 V HA -0.177 3.943 4.120 0.000 0.000 0.247 351 V C 3.023 178.790 176.094 -0.545 0.000 1.048 351 V CA 1.709 63.748 62.300 -0.435 0.000 1.049 351 V CB -1.222 30.318 31.823 -0.472 0.000 0.672 351 V HN 0.628 nan 8.190 nan 0.000 0.457 352 A N 0.099 122.761 122.820 -0.263 0.000 1.883 352 A HA -0.175 4.145 4.320 0.000 0.000 0.217 352 A C 2.397 179.991 177.584 0.017 0.000 1.186 352 A CA 2.245 54.238 52.037 -0.074 0.000 0.624 352 A CB -0.764 18.256 19.000 0.033 0.000 0.822 352 A HN 0.329 nan 8.150 nan 0.000 0.444 353 V N 0.036 119.948 119.914 -0.005 0.000 2.343 353 V HA -0.273 3.848 4.120 0.000 0.000 0.247 353 V C 2.417 178.480 176.094 -0.051 0.000 1.051 353 V CA 2.254 64.546 62.300 -0.014 0.000 1.036 353 V CB -0.911 30.901 31.823 -0.019 0.000 0.654 353 V HN 0.622 nan 8.190 nan 0.000 0.451 354 E N -0.404 119.748 120.200 -0.079 0.000 2.058 354 E HA -0.222 4.128 4.350 0.000 0.000 0.194 354 E C 2.207 178.861 176.600 0.091 0.000 0.997 354 E CA 1.635 58.008 56.400 -0.044 0.000 0.801 354 E CB -0.220 29.415 29.700 -0.108 0.000 0.746 354 E HN 0.499 nan 8.360 nan 0.000 0.450 355 F N 0.784 120.716 119.950 -0.029 0.000 2.043 355 F HA -0.227 4.300 4.527 0.000 0.000 0.297 355 F C 2.518 178.317 175.800 -0.001 0.000 1.121 355 F CA 1.158 59.135 58.000 -0.039 0.000 1.199 355 F CB -1.393 37.562 39.000 -0.076 0.000 0.968 355 F HN 0.015 nan 8.300 nan 0.000 0.478 356 A N -0.409 122.538 122.820 0.212 0.000 1.883 356 A HA -0.231 4.089 4.320 0.000 0.000 0.217 356 A C 2.419 180.023 177.584 0.034 0.000 1.186 356 A CA 1.966 54.078 52.037 0.125 0.000 0.624 356 A CB -0.817 18.201 19.000 0.032 0.000 0.822 356 A HN 0.322 nan 8.150 nan 0.000 0.444 357 R N -1.258 119.212 120.500 -0.049 0.000 2.062 357 R HA -0.082 4.258 4.340 0.000 0.000 0.231 357 R C 2.107 178.410 176.300 0.004 0.000 1.136 357 R CA 1.534 57.594 56.100 -0.068 0.000 0.948 357 R CB -0.402 29.843 30.300 -0.091 0.000 0.845 357 R HN 0.440 nan 8.270 nan 0.000 0.430 358 L N -0.014 121.240 121.223 0.051 0.000 2.046 358 L HA -0.179 4.161 4.340 0.000 0.000 0.208 358 L C 1.958 178.881 176.870 0.087 0.000 1.077 358 L CA 1.711 56.587 54.840 0.060 0.000 0.747 358 L CB -0.829 41.282 42.059 0.087 0.000 0.896 358 L HN 0.217 nan 8.230 nan 0.000 0.432 359 Y N 0.242 120.529 120.300 -0.021 0.000 2.145 359 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 359 Y C 2.399 178.281 175.900 -0.029 0.000 1.145 359 Y CA 1.631 59.702 58.100 -0.049 0.000 1.148 359 Y CB -0.740 37.674 38.460 -0.076 0.000 0.981 359 Y HN 0.241 nan 8.280 nan 0.000 0.507 360 A N -0.757 122.030 122.820 -0.054 0.000 1.902 360 A HA -0.152 4.168 4.320 0.000 0.000 0.217 360 A C 2.405 179.930 177.584 -0.099 0.000 1.181 360 A CA 2.001 53.965 52.037 -0.123 0.000 0.623 360 A CB -1.329 17.650 19.000 -0.034 0.000 0.818 360 A HN 0.327 nan 8.150 nan 0.000 0.443 361 V N -0.004 119.880 119.914 -0.050 0.000 2.295 361 V HA -0.285 3.835 4.120 0.000 0.000 0.246 361 V C 2.547 178.635 176.094 -0.010 0.000 1.049 361 V CA 2.400 64.686 62.300 -0.024 0.000 1.024 361 V CB -0.678 31.130 31.823 -0.025 0.000 0.648 361 V HN 0.806 nan 8.190 nan 0.000 0.447 362 E N -0.360 119.813 120.200 -0.046 0.000 2.077 362 E HA -0.239 4.111 4.350 0.000 0.000 0.193 362 E C 2.170 178.771 176.600 0.003 0.000 0.989 362 E CA 1.189 57.580 56.400 -0.015 0.000 0.800 362 E CB -0.062 29.622 29.700 -0.027 0.000 0.746 362 E HN 0.361 nan 8.360 nan 0.000 0.452 363 L N 1.415 122.545 121.223 -0.155 0.000 2.017 363 L HA -0.159 4.181 4.340 0.000 0.000 0.208 363 L C 2.352 179.224 176.870 0.004 0.000 1.073 363 L CA 1.986 56.733 54.840 -0.154 0.000 0.745 363 L CB -0.814 41.053 42.059 -0.320 0.000 0.894 363 L HN 0.247 nan 8.230 nan 0.000 0.432 364 E N -1.930 118.275 120.200 0.009 0.000 2.208 364 E HA -0.251 4.100 4.350 0.000 0.000 0.193 364 E C 2.156 178.805 176.600 0.081 0.000 0.988 364 E CA 0.649 57.074 56.400 0.042 0.000 0.828 364 E CB 0.040 29.753 29.700 0.022 0.000 0.763 364 E HN 0.576 nan 8.360 nan 0.000 0.478 365 H N -0.724 118.353 119.070 0.012 0.000 2.319 365 H HA -0.212 4.344 4.556 0.000 0.000 0.299 365 H C 1.793 177.142 175.328 0.035 0.000 1.092 365 H CA 2.294 58.353 56.048 0.018 0.000 1.302 365 H CB -0.363 29.410 29.762 0.019 0.000 1.373 365 H HN 0.281 nan 8.280 nan 0.000 0.497 366 Y N 0.998 121.302 120.300 0.006 0.000 2.181 366 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 366 Y C 2.692 178.550 175.900 -0.069 0.000 1.146 366 Y CA 2.021 60.093 58.100 -0.047 0.000 1.164 366 Y CB -0.165 38.289 38.460 -0.010 0.000 0.982 366 Y HN 0.435 nan 8.280 nan 0.000 0.515 367 E N 0.211 120.482 120.200 0.120 0.000 2.051 367 E HA -0.242 4.108 4.350 0.000 0.000 0.192 367 E C 2.035 178.596 176.600 -0.065 0.000 0.991 367 E CA 1.564 57.995 56.400 0.052 0.000 0.799 367 E CB -0.076 29.670 29.700 0.076 0.000 0.748 367 E HN 0.475 nan 8.360 nan 0.000 0.449 368 K N 0.112 120.459 120.400 -0.087 0.000 2.097 368 K HA -0.096 4.225 4.320 0.000 0.000 0.205 368 K C 2.298 178.789 176.600 -0.181 0.000 1.050 368 K CA 1.019 57.238 56.287 -0.113 0.000 0.938 368 K CB -0.048 32.395 32.500 -0.096 0.000 0.718 368 K HN 0.218 nan 8.250 nan 0.000 0.442 369 L N 0.852 121.902 121.223 -0.288 0.000 2.072 369 L HA -0.142 4.198 4.340 0.000 0.000 0.205 369 L C 1.925 178.620 176.870 -0.290 0.000 1.079 369 L CA 1.056 55.708 54.840 -0.313 0.000 0.752 369 L CB -0.104 41.709 42.059 -0.411 0.000 0.906 369 L HN 0.133 nan 8.230 nan 0.000 0.436 370 E N -0.596 119.370 120.200 -0.390 0.000 2.472 370 E HA 0.095 4.445 4.350 0.000 0.000 0.196 370 E C 1.572 178.067 176.600 -0.175 0.000 1.033 370 E CA 0.782 56.974 56.400 -0.348 0.000 0.886 370 E CB 0.647 29.963 29.700 -0.640 0.000 0.944 370 E HN 0.451 nan 8.360 nan 0.000 0.492 371 G N 1.053 109.775 108.800 -0.130 0.000 2.205 371 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 371 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 371 G C 0.241 175.137 174.900 -0.006 0.000 0.980 371 G CA 0.568 45.635 45.100 -0.055 0.000 0.632 371 G HN 0.305 nan 8.290 nan 0.000 0.533 372 V N 0.783 120.707 119.914 0.017 0.000 3.049 372 V HA 0.798 4.918 4.120 0.000 0.000 0.309 372 V C -2.421 173.776 176.094 0.172 0.000 1.148 372 V CA -1.864 60.491 62.300 0.092 0.000 0.990 372 V CB 2.481 34.368 31.823 0.107 0.000 1.039 372 V HN 0.034 nan 8.190 nan 0.000 0.430 373 P HA 0.286 nan 4.420 nan 0.000 0.274 373 P C -0.761 176.615 177.300 0.126 0.000 1.231 373 P CA -0.423 62.769 63.100 0.154 0.000 0.790 373 P CB 0.372 32.124 31.700 0.086 0.000 0.951 374 L N 1.853 123.066 121.223 -0.018 0.000 2.529 374 L HA 0.051 4.391 4.340 0.000 0.000 0.287 374 L C 1.289 178.082 176.870 -0.128 0.000 1.241 374 L CA 0.774 55.473 54.840 -0.235 0.000 0.857 374 L CB -0.878 40.938 42.059 -0.405 0.000 1.113 374 L HN 0.546 nan 8.230 nan 0.000 0.504 375 T N -0.151 114.335 114.554 -0.113 0.000 2.802 375 T HA 0.007 4.357 4.350 0.000 0.000 0.305 375 T C 1.200 175.845 174.700 -0.091 0.000 1.053 375 T CA -0.095 61.953 62.100 -0.087 0.000 1.058 375 T CB 0.122 68.979 68.868 -0.018 0.000 0.988 375 T HN 0.395 nan 8.240 nan 0.000 0.539 376 F N 1.580 121.424 119.950 -0.177 0.000 2.134 376 F HA 0.041 4.568 4.527 0.000 0.000 0.299 376 F C 2.626 178.337 175.800 -0.147 0.000 1.097 376 F CA 1.638 59.553 58.000 -0.141 0.000 1.264 376 F CB -1.043 37.877 39.000 -0.134 0.000 1.001 376 F HN 0.777 nan 8.300 nan 0.000 0.479 377 A N 0.237 122.983 122.820 -0.123 0.000 1.917 377 A HA -0.142 4.178 4.320 0.000 0.000 0.219 377 A C 2.530 179.913 177.584 -0.334 0.000 1.182 377 A CA 1.894 53.782 52.037 -0.249 0.000 0.633 377 A CB -1.823 17.100 19.000 -0.128 0.000 0.819 377 A HN 0.499 nan 8.150 nan 0.000 0.448 378 G N -0.378 108.267 108.800 -0.259 0.000 2.418 378 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 378 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 378 G C 1.664 176.388 174.900 -0.294 0.000 1.158 378 G CA 1.131 46.069 45.100 -0.269 0.000 0.771 378 G HN 0.607 nan 8.290 nan 0.000 0.545 379 K N -0.008 120.194 120.400 -0.330 0.000 2.057 379 K HA 0.014 4.334 4.320 0.000 0.000 0.207 379 K C 2.427 178.885 176.600 -0.237 0.000 1.049 379 K CA 1.006 57.137 56.287 -0.260 0.000 0.931 379 K CB -0.265 32.048 32.500 -0.310 0.000 0.714 379 K HN 0.337 nan 8.250 nan 0.000 0.440 380 I N 1.489 121.772 120.570 -0.478 0.000 2.163 380 I HA -0.311 3.859 4.170 0.000 0.000 0.243 380 I C 2.289 178.201 176.117 -0.342 0.000 1.085 380 I CA 1.100 62.148 61.300 -0.420 0.000 1.347 380 I CB -0.412 37.159 38.000 -0.716 0.000 1.044 380 I HN 0.209 nan 8.210 nan 0.000 0.408 381 N N 0.939 119.401 118.700 -0.396 0.000 2.104 381 N HA -0.172 4.568 4.740 0.000 0.000 0.190 381 N C 1.950 177.376 175.510 -0.139 0.000 1.024 381 N CA 1.389 54.276 53.050 -0.271 0.000 0.853 381 N CB -0.048 38.311 38.487 -0.213 0.000 1.008 381 N HN 0.107 nan 8.380 nan 0.000 0.424 382 R N 0.041 120.473 120.500 -0.114 0.000 2.081 382 R HA -0.076 4.264 4.340 0.000 0.000 0.235 382 R C 1.962 178.212 176.300 -0.083 0.000 1.131 382 R CA 0.520 56.594 56.100 -0.043 0.000 0.960 382 R CB -1.107 29.200 30.300 0.012 0.000 0.856 382 R HN 0.292 nan 8.270 nan 0.000 0.436 383 L N 0.954 122.063 121.223 -0.190 0.000 2.017 383 L HA -0.071 4.269 4.340 0.000 0.000 0.208 383 L C 2.248 178.786 176.870 -0.553 0.000 1.073 383 L CA 2.000 56.449 54.840 -0.652 0.000 0.745 383 L CB -0.919 40.477 42.059 -1.104 0.000 0.894 383 L HN 0.139 nan 8.230 nan 0.000 0.432 384 A N -0.301 122.392 122.820 -0.211 0.000 1.883 384 A HA -0.221 4.099 4.320 0.000 0.000 0.217 384 A C 2.300 179.866 177.584 -0.030 0.000 1.186 384 A CA 2.229 54.297 52.037 0.052 0.000 0.624 384 A CB -0.926 18.265 19.000 0.320 0.000 0.822 384 A HN 0.496 nan 8.150 nan 0.000 0.444 385 I N -0.966 119.578 120.570 -0.044 0.000 2.208 385 I HA -0.313 3.857 4.170 0.000 0.000 0.245 385 I C 2.731 178.805 176.117 -0.072 0.000 1.097 385 I CA 1.907 63.190 61.300 -0.029 0.000 1.363 385 I CB -0.228 37.762 38.000 -0.017 0.000 1.051 385 I HN 0.490 nan 8.210 nan 0.000 0.413 386 M N 0.285 119.791 119.600 -0.156 0.000 2.108 386 M HA -0.214 4.266 4.480 0.000 0.000 0.261 386 M C 2.299 178.455 176.300 -0.240 0.000 1.066 386 M CA 1.852 57.037 55.300 -0.191 0.000 1.107 386 M CB -0.007 32.414 32.600 -0.299 0.000 1.356 386 M HN 0.046 nan 8.290 nan 0.000 0.406 387 V N 0.377 120.048 119.914 -0.405 0.000 2.295 387 V HA -0.285 3.835 4.120 0.000 0.000 0.246 387 V C 2.414 178.501 176.094 -0.012 0.000 1.049 387 V CA 2.317 64.449 62.300 -0.280 0.000 1.024 387 V CB -0.938 30.710 31.823 -0.292 0.000 0.648 387 V HN 0.563 nan 8.190 nan 0.000 0.447 388 R N 0.665 121.160 120.500 -0.008 0.000 2.105 388 R HA -0.139 4.201 4.340 0.000 0.000 0.239 388 R C 2.258 178.586 176.300 0.046 0.000 1.135 388 R CA 1.791 57.913 56.100 0.036 0.000 0.967 388 R CB -0.845 29.479 30.300 0.040 0.000 0.861 388 R HN 0.510 nan 8.270 nan 0.000 0.442 389 G N -0.189 108.635 108.800 0.040 0.000 2.479 389 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 389 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 389 G C 1.198 176.146 174.900 0.081 0.000 1.115 389 G CA 0.947 46.080 45.100 0.055 0.000 0.757 389 G HN 0.432 nan 8.290 nan 0.000 0.560 390 N N -0.477 118.298 118.700 0.124 0.000 2.280 390 N HA 0.089 4.829 4.740 0.000 0.000 0.192 390 N C 1.799 177.363 175.510 0.090 0.000 1.109 390 N CA -0.199 52.930 53.050 0.133 0.000 0.855 390 N CB -0.024 38.613 38.487 0.249 0.000 0.974 390 N HN 0.152 nan 8.380 nan 0.000 0.482 391 L N 0.709 121.977 121.223 0.075 0.000 2.013 391 L HA -0.076 4.265 4.340 0.000 0.000 0.212 391 L C 2.043 178.937 176.870 0.040 0.000 1.073 391 L CA 2.143 57.017 54.840 0.057 0.000 0.753 391 L CB -1.190 40.898 42.059 0.047 0.000 0.890 391 L HN 0.194 nan 8.230 nan 0.000 0.432 392 A N -0.428 122.412 122.820 0.033 0.000 1.865 392 A HA -0.188 4.132 4.320 0.000 0.000 0.217 392 A C 2.477 180.072 177.584 0.018 0.000 1.191 392 A CA 2.464 54.515 52.037 0.023 0.000 0.623 392 A CB -1.411 17.601 19.000 0.020 0.000 0.826 392 A HN 0.639 nan 8.150 nan 0.000 0.444 393 A N -0.337 122.494 122.820 0.018 0.000 1.908 393 A HA 0.117 4.437 4.320 0.000 0.000 0.218 393 A C 2.508 180.096 177.584 0.007 0.000 1.181 393 A CA 2.293 54.334 52.037 0.007 0.000 0.627 393 A CB -1.045 17.954 19.000 -0.002 0.000 0.818 393 A HN 1.169 nan 8.150 nan 0.000 0.445 394 A N -0.759 122.074 122.820 0.021 0.000 1.933 394 A HA -0.114 4.206 4.320 0.000 0.000 0.218 394 A C 2.187 179.782 177.584 0.019 0.000 1.175 394 A CA 1.780 53.831 52.037 0.024 0.000 0.628 394 A CB -0.510 18.518 19.000 0.048 0.000 0.814 394 A HN 0.527 nan 8.150 nan 0.000 0.444 395 M N -0.493 119.118 119.600 0.019 0.000 2.460 395 M HA -0.099 4.381 4.480 0.000 0.000 0.263 395 M C 1.384 177.689 176.300 0.009 0.000 1.071 395 M CA 0.800 56.109 55.300 0.014 0.000 1.096 395 M CB 0.007 32.615 32.600 0.014 0.000 1.408 395 M HN 0.377 nan 8.290 nan 0.000 0.463 396 Q N -0.658 119.145 119.800 0.006 0.000 2.320 396 Q HA 0.189 4.529 4.340 0.000 0.000 0.201 396 Q C 1.231 177.230 176.000 -0.001 0.000 0.910 396 Q CA 0.783 56.587 55.803 0.002 0.000 0.946 396 Q CB 0.897 29.635 28.738 -0.000 0.000 1.062 396 Q HN 0.691 nan 8.270 nan 0.000 0.503 397 G N 0.890 109.691 108.800 0.001 0.000 2.179 397 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 397 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 397 G C 0.303 175.197 174.900 -0.009 0.000 0.990 397 G CA -0.338 44.761 45.100 -0.002 0.000 0.646 397 G HN 0.327 nan 8.290 nan 0.000 0.517 398 L N 1.344 122.558 121.223 -0.015 0.000 2.648 398 L HA 0.504 4.845 4.340 0.000 0.000 0.238 398 L C 0.485 177.335 176.870 -0.033 0.000 1.316 398 L CA -0.459 54.361 54.840 -0.033 0.000 1.241 398 L CB 0.161 42.193 42.059 -0.045 0.000 1.499 398 L HN 0.261 nan 8.230 nan 0.000 0.411 399 L N 1.705 122.920 121.223 -0.013 0.000 2.289 399 L HA 0.791 5.131 4.340 0.000 0.000 0.285 399 L C -0.143 176.733 176.870 0.011 0.000 1.049 399 L CA 0.096 54.943 54.840 0.013 0.000 0.804 399 L CB 1.325 43.401 42.059 0.028 0.000 1.195 399 L HN 0.269 nan 8.230 nan 0.000 0.428 400 A N 6.037 128.886 122.820 0.049 0.000 2.455 400 A HA 0.767 5.087 4.320 0.000 0.000 0.300 400 A C -1.643 176.072 177.584 0.217 0.000 1.040 400 A CA -0.546 51.541 52.037 0.083 0.000 0.697 400 A CB 1.182 20.155 19.000 -0.044 0.000 1.265 400 A HN 0.682 nan 8.150 nan 0.000 0.407 401 L N 3.013 124.338 121.223 0.169 0.000 2.356 401 L HA 0.530 4.870 4.340 0.000 0.000 0.277 401 L C -2.519 174.433 176.870 0.137 0.000 0.996 401 L CA -2.036 52.900 54.840 0.160 0.000 0.822 401 L CB 2.614 44.753 42.059 0.133 0.000 1.256 401 L HN 0.449 nan 8.230 nan 0.000 0.413 402 P HA 0.375 nan 4.420 nan 0.000 0.282 402 P C -1.236 176.151 177.300 0.145 0.000 1.259 402 P CA -0.627 62.476 63.100 0.005 0.000 0.826 402 P CB 1.499 33.000 31.700 -0.331 0.000 1.064 403 L N 2.439 123.752 121.223 0.149 0.000 2.356 403 L HA 0.574 4.914 4.340 0.000 0.000 0.277 403 L C -1.392 175.603 176.870 0.209 0.000 0.996 403 L CA -0.843 54.130 54.840 0.221 0.000 0.822 403 L CB 1.405 43.560 42.059 0.160 0.000 1.256 403 L HN 0.158 nan 8.230 nan 0.000 0.413 404 L N 5.121 126.527 121.223 0.305 0.000 2.296 404 L HA 0.913 5.254 4.340 0.000 0.000 0.286 404 L C -0.654 176.384 176.870 0.280 0.000 1.023 404 L CA -0.070 54.939 54.840 0.282 0.000 0.812 404 L CB 1.389 43.661 42.059 0.355 0.000 1.223 404 L HN 0.764 nan 8.230 nan 0.000 0.421 405 A N 3.323 126.299 122.820 0.260 0.000 2.355 405 A HA 0.967 5.287 4.320 0.000 0.000 0.317 405 A C -0.292 177.461 177.584 0.281 0.000 1.094 405 A CA 0.123 52.303 52.037 0.239 0.000 0.764 405 A CB 1.387 20.499 19.000 0.186 0.000 1.230 405 A HN 0.983 nan 8.150 nan 0.000 0.448 406 G N -0.636 108.299 108.800 0.225 0.000 2.660 406 G HA2 0.522 4.482 3.960 0.000 0.000 0.290 406 G HA3 0.522 4.482 3.960 0.000 0.000 0.290 406 G C -2.127 172.793 174.900 0.034 0.000 1.432 406 G CA -0.418 44.815 45.100 0.222 0.000 0.807 406 G HN 0.957 nan 8.290 nan 0.000 0.485 407 Y N 1.046 121.328 120.300 -0.030 0.000 2.326 407 Y HA 0.508 5.058 4.550 0.000 0.000 0.331 407 Y C -0.825 174.938 175.900 -0.228 0.000 0.962 407 Y CA -0.929 57.108 58.100 -0.104 0.000 1.167 407 Y CB 2.007 40.521 38.460 0.089 0.000 1.148 407 Y HN 0.459 nan 8.280 nan 0.000 0.463 408 D N 6.767 126.760 120.400 -0.679 0.000 2.365 408 D HA 0.068 4.708 4.640 0.000 0.000 0.237 408 D C 1.289 177.302 176.300 -0.478 0.000 1.190 408 D CA -0.106 53.576 54.000 -0.530 0.000 0.867 408 D CB 0.449 40.939 40.800 -0.517 0.000 1.050 408 D HN 0.721 nan 8.370 nan 0.000 0.491 409 I N 1.262 121.629 120.570 -0.338 0.000 2.756 409 I HA -0.141 4.029 4.170 0.000 0.000 0.262 409 I C 0.617 176.774 176.117 0.066 0.000 1.225 409 I CA 0.839 62.043 61.300 -0.159 0.000 1.472 409 I CB -0.253 37.591 38.000 -0.259 0.000 1.094 409 I HN 0.225 nan 8.210 nan 0.000 0.454 410 H N 1.757 120.737 119.070 -0.149 0.000 2.539 410 H HA 0.487 5.043 4.556 0.000 0.000 0.269 410 H C 1.168 176.430 175.328 -0.111 0.000 0.980 410 H CA -0.475 55.514 56.048 -0.098 0.000 1.152 410 H CB -0.333 29.392 29.762 -0.062 0.000 1.407 410 H HN 0.426 nan 8.280 nan 0.000 0.564 411 A N 0.272 123.055 122.820 -0.061 0.000 2.445 411 A HA 0.192 4.512 4.320 0.000 0.000 0.242 411 A C 1.428 178.966 177.584 -0.077 0.000 1.075 411 A CA 0.268 52.239 52.037 -0.110 0.000 0.777 411 A CB 0.431 19.291 19.000 -0.233 0.000 1.013 411 A HN 0.348 nan 8.150 nan 0.000 0.493 412 S N 0.289 115.953 115.700 -0.061 0.000 2.345 412 S HA -0.102 4.369 4.470 0.000 0.000 0.220 412 S C 0.764 175.337 174.600 -0.045 0.000 1.031 412 S CA 1.577 59.751 58.200 -0.043 0.000 0.996 412 S CB -0.194 62.986 63.200 -0.034 0.000 0.882 412 S HN 0.887 nan 8.310 nan 0.000 0.445 413 D N 1.421 121.786 120.400 -0.059 0.000 2.443 413 D HA 0.310 4.950 4.640 0.000 0.000 0.221 413 D C -2.160 174.097 176.300 -0.071 0.000 1.097 413 D CA -2.602 51.368 54.000 -0.049 0.000 0.865 413 D CB 1.350 42.126 40.800 -0.041 0.000 1.034 413 D HN -0.078 nan 8.370 nan 0.000 0.511 414 P HA -0.142 nan 4.420 nan 0.000 0.219 414 P C 1.284 178.599 177.300 0.024 0.000 1.146 414 P CA 0.776 63.878 63.100 0.004 0.000 0.808 414 P CB 0.344 32.099 31.700 0.090 0.000 0.779 415 Q N -0.372 119.431 119.800 0.006 0.000 2.170 415 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 415 Q C 1.476 177.455 176.000 -0.035 0.000 0.976 415 Q CA 1.804 57.610 55.803 0.005 0.000 0.858 415 Q CB -0.608 28.134 28.738 0.007 0.000 0.907 415 Q HN 0.363 nan 8.270 nan 0.000 0.433 416 S N -1.849 113.808 115.700 -0.072 0.000 2.651 416 S HA 0.504 4.974 4.470 0.000 0.000 0.246 416 S C 1.038 175.527 174.600 -0.186 0.000 1.039 416 S CA 0.128 58.270 58.200 -0.098 0.000 1.013 416 S CB 0.827 63.988 63.200 -0.064 0.000 0.861 416 S HN 0.218 nan 8.310 nan 0.000 0.485 417 A N 1.177 123.819 122.820 -0.296 0.000 2.208 417 A HA 0.534 4.854 4.320 0.000 0.000 0.209 417 A C 1.342 178.571 177.584 -0.591 0.000 1.161 417 A CA 0.249 51.954 52.037 -0.554 0.000 0.782 417 A CB -0.839 17.588 19.000 -0.955 0.000 0.816 417 A HN 0.695 nan 8.150 nan 0.000 0.477 418 G N 0.179 108.784 108.800 -0.325 0.000 2.432 418 G HA2 0.432 4.392 3.960 0.000 0.000 0.239 418 G HA3 0.432 4.392 3.960 0.000 0.000 0.239 418 G C -0.116 174.650 174.900 -0.223 0.000 1.291 418 G CA -0.352 44.632 45.100 -0.194 0.000 0.863 418 G HN 0.265 nan 8.290 nan 0.000 0.560 419 R N 1.259 121.626 120.500 -0.222 0.000 2.628 419 R HA 0.465 4.805 4.340 0.000 0.000 0.288 419 R C -0.945 175.361 176.300 0.009 0.000 0.980 419 R CA -0.727 55.251 56.100 -0.204 0.000 0.891 419 R CB 2.213 32.138 30.300 -0.624 0.000 1.188 419 R HN 0.473 nan 8.270 nan 0.000 0.450 420 I N 2.318 122.922 120.570 0.057 0.000 2.466 420 I HA 0.402 4.572 4.170 0.000 0.000 0.289 420 I C -0.588 175.594 176.117 0.108 0.000 1.026 420 I CA -1.042 60.322 61.300 0.106 0.000 1.078 420 I CB 2.371 40.410 38.000 0.065 0.000 1.249 420 I HN 0.091 nan 8.210 nan 0.000 0.429 421 V N 4.610 124.609 119.914 0.142 0.000 2.531 421 V HA 0.485 4.605 4.120 0.000 0.000 0.301 421 V C -0.002 176.069 176.094 -0.037 0.000 1.034 421 V CA -0.575 61.738 62.300 0.022 0.000 0.865 421 V CB 1.938 33.759 31.823 -0.003 0.000 0.995 421 V HN 0.849 nan 8.190 nan 0.000 0.424 422 S N 3.650 119.245 115.700 -0.174 0.000 2.638 422 S HA 0.895 5.365 4.470 0.000 0.000 0.298 422 S C -1.032 173.342 174.600 -0.376 0.000 1.111 422 S CA -0.595 57.550 58.200 -0.092 0.000 1.027 422 S CB 1.628 64.820 63.200 -0.013 0.000 1.064 422 S HN 0.368 nan 8.310 nan 0.000 0.525 423 F N 0.479 120.457 119.950 0.048 0.000 2.578 423 F HA 0.472 4.999 4.527 0.000 0.000 0.311 423 F C -0.155 175.661 175.800 0.026 0.000 1.094 423 F CA -0.849 57.178 58.000 0.045 0.000 0.923 423 F CB 1.901 40.901 39.000 0.001 0.000 1.230 423 F HN 0.766 nan 8.300 nan 0.000 0.450 424 D N 0.886 121.396 120.400 0.183 0.000 2.440 424 D HA 0.525 5.165 4.640 0.000 0.000 0.258 424 D C 0.692 177.064 176.300 0.119 0.000 1.092 424 D CA -0.669 53.398 54.000 0.112 0.000 1.016 424 D CB 1.145 41.972 40.800 0.046 0.000 1.141 424 D HN 0.525 nan 8.370 nan 0.000 0.552 425 A N -0.255 122.616 122.820 0.086 0.000 2.121 425 A HA 0.190 4.510 4.320 0.000 0.000 0.218 425 A C 1.861 179.489 177.584 0.074 0.000 1.154 425 A CA 1.468 53.555 52.037 0.084 0.000 0.679 425 A CB -0.980 18.060 19.000 0.066 0.000 0.795 425 A HN 0.669 nan 8.150 nan 0.000 0.458 426 A N -2.066 120.791 122.820 0.063 0.000 2.345 426 A HA 0.459 4.779 4.320 0.000 0.000 0.225 426 A C 1.591 179.216 177.584 0.069 0.000 1.243 426 A CA 1.006 53.074 52.037 0.052 0.000 0.875 426 A CB -0.625 18.393 19.000 0.030 0.000 0.929 426 A HN 1.742 nan 8.150 nan 0.000 0.502 427 G N -1.503 107.359 108.800 0.104 0.000 2.175 427 G HA2 -0.037 3.923 3.960 0.000 0.000 0.244 427 G HA3 -0.037 3.923 3.960 0.000 0.000 0.244 427 G C 0.714 175.751 174.900 0.229 0.000 0.982 427 G CA 0.097 45.292 45.100 0.159 0.000 0.641 427 G HN 1.396 nan 8.290 nan 0.000 0.527 428 G N 0.390 109.261 108.800 0.118 0.000 2.441 428 G HA2 0.468 4.428 3.960 0.000 0.000 0.243 428 G HA3 0.468 4.428 3.960 0.000 0.000 0.243 428 G C 0.472 175.395 174.900 0.038 0.000 1.281 428 G CA 0.356 45.450 45.100 -0.010 0.000 0.854 428 G HN 1.085 nan 8.290 nan 0.000 0.560 429 W N 1.196 122.400 121.300 -0.161 0.000 2.950 429 W HA 0.641 5.301 4.660 0.000 0.000 0.340 429 W C -1.341 174.984 176.519 -0.324 0.000 1.139 429 W CA -1.552 55.533 57.345 -0.433 0.000 1.188 429 W CB 1.479 30.610 29.460 -0.548 0.000 1.426 429 W HN 0.489 nan 8.180 nan 0.000 0.531 430 N N 1.581 120.215 118.700 -0.111 0.000 2.454 430 N HA 0.406 5.146 4.740 0.000 0.000 0.291 430 N C -1.605 173.924 175.510 0.032 0.000 1.079 430 N CA -0.507 52.499 53.050 -0.072 0.000 0.893 430 N CB 1.843 40.244 38.487 -0.144 0.000 1.512 430 N HN 0.452 nan 8.380 nan 0.000 0.497 431 I N 1.970 122.630 120.570 0.149 0.000 2.421 431 I HA 0.111 4.281 4.170 0.000 0.000 0.291 431 I C 0.510 176.641 176.117 0.023 0.000 1.089 431 I CA -0.340 61.027 61.300 0.112 0.000 1.354 431 I CB 0.532 38.635 38.000 0.172 0.000 1.413 431 I HN 0.554 nan 8.210 nan 0.000 0.513 432 E N 6.040 126.236 120.200 -0.008 0.000 2.376 432 E HA 0.007 4.357 4.350 0.000 0.000 0.266 432 E C 0.166 176.726 176.600 -0.067 0.000 1.009 432 E CA 0.570 56.934 56.400 -0.060 0.000 0.902 432 E CB 0.643 30.296 29.700 -0.079 0.000 0.972 432 E HN 0.525 nan 8.360 nan 0.000 0.439 433 E N 3.142 123.288 120.200 -0.091 0.000 2.526 433 E HA 0.070 4.420 4.350 0.000 0.000 0.208 433 E C 0.196 176.735 176.600 -0.103 0.000 0.997 433 E CA 0.046 56.401 56.400 -0.075 0.000 0.961 433 E CB 0.510 30.178 29.700 -0.054 0.000 1.030 433 E HN 0.569 nan 8.360 nan 0.000 0.483 434 E N -0.063 120.023 120.200 -0.191 0.000 2.474 434 E HA 0.104 4.454 4.350 0.000 0.000 0.195 434 E C 0.967 177.332 176.600 -0.391 0.000 1.039 434 E CA 0.325 56.565 56.400 -0.267 0.000 0.881 434 E CB 0.961 30.442 29.700 -0.365 0.000 0.970 434 E HN 0.336 nan 8.360 nan 0.000 0.486 435 G N 1.268 109.886 108.800 -0.303 0.000 2.254 435 G HA2 -0.266 3.694 3.960 0.000 0.000 0.225 435 G HA3 -0.266 3.694 3.960 0.000 0.000 0.225 435 G C -0.111 174.608 174.900 -0.302 0.000 1.003 435 G CA 0.330 45.267 45.100 -0.271 0.000 0.622 435 G HN 0.309 nan 8.290 nan 0.000 0.507 436 Y N -1.612 118.487 120.300 -0.334 0.000 2.689 436 Y HA 0.866 5.416 4.550 0.000 0.000 0.333 436 Y C -0.743 175.089 175.900 -0.113 0.000 1.208 436 Y CA -1.102 56.869 58.100 -0.215 0.000 1.055 436 Y CB 0.993 39.275 38.460 -0.297 0.000 1.304 436 Y HN 0.513 nan 8.280 nan 0.000 0.455 437 Q N 1.395 121.306 119.800 0.183 0.000 2.633 437 Q HA 0.872 5.213 4.340 0.000 0.000 0.289 437 Q C -2.104 173.984 176.000 0.147 0.000 0.940 437 Q CA -0.090 55.782 55.803 0.116 0.000 0.785 437 Q CB 2.469 31.227 28.738 0.033 0.000 1.467 437 Q HN 1.452 nan 8.270 nan 0.000 0.401 438 A N 0.699 123.587 122.820 0.113 0.000 2.594 438 A HA 0.861 5.181 4.320 0.000 0.000 0.295 438 A C -1.719 175.912 177.584 0.079 0.000 1.071 438 A CA -0.198 51.898 52.037 0.099 0.000 0.685 438 A CB 1.835 20.894 19.000 0.098 0.000 1.285 438 A HN 0.844 nan 8.150 nan 0.000 0.405 439 V N 0.299 120.260 119.914 0.078 0.000 3.007 439 V HA 0.922 5.043 4.120 0.000 0.000 0.311 439 V C 0.249 176.382 176.094 0.065 0.000 1.120 439 V CA 1.093 63.436 62.300 0.071 0.000 0.980 439 V CB 1.889 33.765 31.823 0.088 0.000 1.033 439 V HN 2.892 nan 8.190 nan 0.000 0.429 440 G N 3.142 111.975 108.800 0.055 0.000 2.462 440 G HA2 0.002 3.962 3.960 0.000 0.000 0.685 440 G HA3 0.002 3.962 3.960 0.000 0.000 0.685 440 G C 0.590 175.519 174.900 0.049 0.000 1.295 440 G CA 0.384 45.516 45.100 0.053 0.000 0.941 440 G HN 2.027 nan 8.290 nan 0.000 0.554 441 S N -1.274 114.459 115.700 0.055 0.000 2.440 441 S HA 0.133 4.603 4.470 0.000 0.000 0.238 441 S C 2.040 176.706 174.600 0.110 0.000 1.010 441 S CA 2.011 60.251 58.200 0.066 0.000 0.972 441 S CB -0.004 63.236 63.200 0.067 0.000 0.774 441 S HN 2.153 nan 8.310 nan 0.000 0.501 442 G N 0.918 109.796 108.800 0.131 0.000 3.277 442 G HA2 0.254 4.214 3.960 0.000 0.000 0.243 442 G HA3 0.254 4.214 3.960 0.000 0.000 0.243 442 G C 1.233 176.226 174.900 0.157 0.000 1.107 442 G CA 0.317 45.565 45.100 0.246 0.000 0.771 442 G HN 0.628 nan 8.290 nan 0.000 0.544 443 S N 0.487 116.219 115.700 0.053 0.000 2.399 443 S HA -0.076 4.394 4.470 0.000 0.000 0.231 443 S C 2.174 176.760 174.600 -0.024 0.000 1.022 443 S CA 0.669 58.888 58.200 0.032 0.000 0.983 443 S CB -0.215 63.002 63.200 0.029 0.000 0.803 443 S HN 0.100 nan 8.310 nan 0.000 0.480 444 L N 0.675 121.800 121.223 -0.163 0.000 2.017 444 L HA 0.084 4.424 4.340 0.000 0.000 0.208 444 L C 2.334 179.072 176.870 -0.220 0.000 1.073 444 L CA 1.648 56.327 54.840 -0.269 0.000 0.745 444 L CB -1.184 40.572 42.059 -0.504 0.000 0.894 444 L HN 0.266 nan 8.230 nan 0.000 0.432 445 F N -0.763 119.201 119.950 0.023 0.000 2.186 445 F HA -0.141 4.386 4.527 0.000 0.000 0.299 445 F C 2.446 178.256 175.800 0.017 0.000 1.090 445 F CA 0.968 58.979 58.000 0.017 0.000 1.307 445 F CB -1.373 37.633 39.000 0.010 0.000 1.019 445 F HN 0.066 nan 8.300 nan 0.000 0.489 446 A N 0.037 122.967 122.820 0.184 0.000 1.898 446 A HA -0.168 4.152 4.320 0.000 0.000 0.216 446 A C 2.250 179.858 177.584 0.040 0.000 1.181 446 A CA 1.506 53.607 52.037 0.107 0.000 0.620 446 A CB -0.567 18.491 19.000 0.097 0.000 0.819 446 A HN 0.314 nan 8.150 nan 0.000 0.442 447 K N -0.252 120.180 120.400 0.052 0.000 2.103 447 K HA -0.020 4.300 4.320 0.000 0.000 0.204 447 K C 2.250 178.873 176.600 0.039 0.000 1.052 447 K CA 1.277 57.608 56.287 0.073 0.000 0.945 447 K CB -0.122 32.472 32.500 0.157 0.000 0.722 447 K HN 0.400 nan 8.250 nan 0.000 0.443 448 S N 0.508 116.236 115.700 0.046 0.000 2.423 448 S HA -0.120 4.351 4.470 0.000 0.000 0.231 448 S C 1.971 176.591 174.600 0.033 0.000 1.014 448 S CA 1.200 59.430 58.200 0.051 0.000 0.965 448 S CB -0.089 63.151 63.200 0.066 0.000 0.785 448 S HN 0.297 nan 8.310 nan 0.000 0.495 449 S N 1.257 116.973 115.700 0.027 0.000 2.357 449 S HA 0.041 4.511 4.470 0.000 0.000 0.221 449 S C 1.905 176.466 174.600 -0.066 0.000 1.031 449 S CA 0.894 59.101 58.200 0.012 0.000 0.982 449 S CB -0.289 62.938 63.200 0.045 0.000 0.853 449 S HN 0.433 nan 8.310 nan 0.000 0.458 450 M N 0.995 120.478 119.600 -0.196 0.000 2.213 450 M HA -0.077 4.403 4.480 0.000 0.000 0.263 450 M C 2.308 178.358 176.300 -0.418 0.000 1.062 450 M CA 1.341 56.385 55.300 -0.426 0.000 1.105 450 M CB -0.351 31.709 32.600 -0.901 0.000 1.385 450 M HN 0.313 nan 8.290 nan 0.000 0.417 451 K N 0.543 120.784 120.400 -0.264 0.000 2.113 451 K HA -0.199 4.121 4.320 0.000 0.000 0.208 451 K C 1.789 178.426 176.600 0.062 0.000 1.047 451 K CA 1.317 57.623 56.287 0.032 0.000 0.928 451 K CB 0.156 32.721 32.500 0.108 0.000 0.716 451 K HN 0.149 nan 8.250 nan 0.000 0.446 452 K N 0.068 120.483 120.400 0.025 0.000 2.262 452 K HA 0.035 4.355 4.320 0.000 0.000 0.200 452 K C 1.928 178.552 176.600 0.041 0.000 1.049 452 K CA 0.642 56.954 56.287 0.041 0.000 0.979 452 K CB 0.269 32.789 32.500 0.032 0.000 0.773 452 K HN 0.250 nan 8.250 nan 0.000 0.474 453 L N -0.774 120.465 121.223 0.027 0.000 2.513 453 L HA 0.061 4.401 4.340 0.000 0.000 0.222 453 L C 2.042 178.952 176.870 0.066 0.000 1.096 453 L CA 0.072 54.930 54.840 0.029 0.000 0.857 453 L CB -0.225 41.840 42.059 0.010 0.000 1.026 453 L HN -0.012 nan 8.230 nan 0.000 0.469 454 Y N 1.736 122.007 120.300 -0.048 0.000 2.315 454 Y HA -0.280 4.271 4.550 0.000 0.000 0.288 454 Y C 2.792 178.720 175.900 0.047 0.000 1.154 454 Y CA 1.267 59.369 58.100 0.003 0.000 1.229 454 Y CB -0.217 38.280 38.460 0.061 0.000 0.980 454 Y HN 0.265 nan 8.280 nan 0.000 0.540 455 S N -0.812 114.886 115.700 -0.004 0.000 2.469 455 S HA -0.221 4.249 4.470 0.000 0.000 0.238 455 S C 1.524 176.062 174.600 -0.103 0.000 0.998 455 S CA 1.284 59.443 58.200 -0.068 0.000 0.957 455 S CB -0.472 62.734 63.200 0.009 0.000 0.764 455 S HN 0.681 nan 8.310 nan 0.000 0.514 456 Q N 0.560 120.308 119.800 -0.087 0.000 2.403 456 Q HA 0.234 4.574 4.340 0.000 0.000 0.203 456 Q C -0.444 175.497 176.000 -0.099 0.000 0.932 456 Q CA 0.018 55.778 55.803 -0.071 0.000 0.945 456 Q CB 0.294 29.008 28.738 -0.040 0.000 1.045 456 Q HN 0.404 nan 8.270 nan 0.000 0.511 457 V N 1.777 121.583 119.914 -0.181 0.000 2.408 457 V HA 0.058 4.178 4.120 0.000 0.000 0.267 457 V C 0.982 177.001 176.094 -0.125 0.000 1.047 457 V CA 0.660 62.864 62.300 -0.160 0.000 0.937 457 V CB 0.992 32.679 31.823 -0.227 0.000 0.999 457 V HN 0.350 nan 8.190 nan 0.000 0.472 458 T N -0.850 113.673 114.554 -0.052 0.000 3.009 458 T HA 0.267 4.617 4.350 0.000 0.000 0.267 458 T C -0.003 174.719 174.700 0.038 0.000 0.942 458 T CA 0.251 62.343 62.100 -0.013 0.000 0.883 458 T CB 0.342 69.197 68.868 -0.023 0.000 1.192 458 T HN 0.692 nan 8.240 nan 0.000 0.524 459 D N -0.804 119.603 120.400 0.012 0.000 2.713 459 D HA 0.409 5.049 4.640 0.000 0.000 0.306 459 D C 1.299 177.383 176.300 -0.359 0.000 1.299 459 D CA -0.191 53.804 54.000 -0.008 0.000 0.823 459 D CB 0.573 41.355 40.800 -0.030 0.000 1.353 459 D HN -0.022 nan 8.370 nan 0.000 0.447 460 G N -0.529 107.849 108.800 -0.704 0.000 2.442 460 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 460 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 460 G C 0.962 175.536 174.900 -0.543 0.000 1.141 460 G CA 1.069 45.429 45.100 -1.233 0.000 0.763 460 G HN 0.560 nan 8.290 nan 0.000 0.554 461 D N 0.642 120.863 120.400 -0.299 0.000 2.097 461 D HA -0.119 4.522 4.640 0.000 0.000 0.197 461 D C 2.986 179.198 176.300 -0.146 0.000 0.984 461 D CA 1.595 55.489 54.000 -0.178 0.000 0.826 461 D CB -0.091 40.638 40.800 -0.118 0.000 0.973 461 D HN 0.417 nan 8.370 nan 0.000 0.460 462 S N -0.386 115.232 115.700 -0.136 0.000 2.406 462 S HA -0.029 4.442 4.470 0.000 0.000 0.228 462 S C 2.237 176.792 174.600 -0.076 0.000 1.020 462 S CA 1.196 59.342 58.200 -0.090 0.000 0.965 462 S CB -0.664 62.492 63.200 -0.073 0.000 0.798 462 S HN 0.226 nan 8.310 nan 0.000 0.488 463 G N 2.115 110.844 108.800 -0.118 0.000 2.418 463 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 463 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 463 G C 1.365 176.256 174.900 -0.015 0.000 1.158 463 G CA 1.037 46.117 45.100 -0.033 0.000 0.771 463 G HN 0.469 nan 8.290 nan 0.000 0.545 464 L N 0.605 121.776 121.223 -0.086 0.000 2.046 464 L HA 0.083 4.423 4.340 0.000 0.000 0.208 464 L C 2.726 179.584 176.870 -0.020 0.000 1.077 464 L CA 2.179 56.994 54.840 -0.042 0.000 0.747 464 L CB -0.557 41.458 42.059 -0.074 0.000 0.896 464 L HN 0.262 nan 8.230 nan 0.000 0.432 465 R N -1.121 119.357 120.500 -0.037 0.000 2.081 465 R HA -0.123 4.217 4.340 0.000 0.000 0.235 465 R C 2.064 178.361 176.300 -0.005 0.000 1.131 465 R CA 1.852 57.935 56.100 -0.028 0.000 0.960 465 R CB -0.318 29.956 30.300 -0.043 0.000 0.856 465 R HN 0.338 nan 8.270 nan 0.000 0.436 466 V N 1.123 121.041 119.914 0.007 0.000 2.407 466 V HA -0.210 3.911 4.120 0.000 0.000 0.248 466 V C 2.477 178.596 176.094 0.042 0.000 1.055 466 V CA 1.850 64.166 62.300 0.027 0.000 1.049 466 V CB -0.621 31.234 31.823 0.053 0.000 0.662 466 V HN 0.555 nan 8.190 nan 0.000 0.455 467 A N -0.220 122.633 122.820 0.055 0.000 1.902 467 A HA -0.153 4.167 4.320 0.000 0.000 0.217 467 A C 2.379 180.003 177.584 0.066 0.000 1.181 467 A CA 2.048 54.125 52.037 0.067 0.000 0.623 467 A CB -0.656 18.392 19.000 0.080 0.000 0.818 467 A HN 0.336 nan 8.150 nan 0.000 0.443 468 V N -0.059 119.889 119.914 0.057 0.000 2.427 468 V HA -0.250 3.870 4.120 0.000 0.000 0.248 468 V C 2.493 178.648 176.094 0.102 0.000 1.051 468 V CA 2.288 64.634 62.300 0.075 0.000 1.048 468 V CB -0.673 31.181 31.823 0.052 0.000 0.666 468 V HN 0.775 nan 8.190 nan 0.000 0.456 469 E N 0.190 120.430 120.200 0.066 0.000 2.106 469 E HA -0.177 4.173 4.350 0.000 0.000 0.192 469 E C 2.228 178.904 176.600 0.127 0.000 0.984 469 E CA 1.157 57.603 56.400 0.078 0.000 0.806 469 E CB -0.208 29.500 29.700 0.014 0.000 0.750 469 E HN 0.570 nan 8.360 nan 0.000 0.458 470 A N 0.675 123.546 122.820 0.085 0.000 1.933 470 A HA -0.149 4.172 4.320 0.000 0.000 0.218 470 A C 2.029 179.675 177.584 0.104 0.000 1.175 470 A CA 0.912 52.995 52.037 0.077 0.000 0.628 470 A CB -0.462 18.558 19.000 0.034 0.000 0.814 470 A HN 0.289 nan 8.150 nan 0.000 0.444 471 L N -1.813 119.475 121.223 0.110 0.000 2.083 471 L HA -0.126 4.214 4.340 0.000 0.000 0.209 471 L C 2.293 179.227 176.870 0.106 0.000 1.083 471 L CA 1.802 56.704 54.840 0.103 0.000 0.752 471 L CB -1.411 40.708 42.059 0.101 0.000 0.899 471 L HN 0.605 nan 8.230 nan 0.000 0.433 472 Y N 0.530 120.848 120.300 0.030 0.000 2.145 472 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 472 Y C 2.423 178.325 175.900 0.003 0.000 1.145 472 Y CA 1.961 60.072 58.100 0.018 0.000 1.148 472 Y CB -0.059 38.414 38.460 0.021 0.000 0.981 472 Y HN 0.253 nan 8.280 nan 0.000 0.507 473 D N -0.140 120.361 120.400 0.168 0.000 2.144 473 D HA -0.161 4.479 4.640 0.000 0.000 0.199 473 D C 2.230 178.522 176.300 -0.013 0.000 0.984 473 D CA 1.281 55.327 54.000 0.077 0.000 0.834 473 D CB -0.400 40.473 40.800 0.121 0.000 0.955 473 D HN 0.496 nan 8.370 nan 0.000 0.465 474 A N 1.171 124.017 122.820 0.044 0.000 1.877 474 A HA -0.067 4.253 4.320 0.000 0.000 0.216 474 A C 2.333 179.878 177.584 -0.066 0.000 1.186 474 A CA 2.159 54.237 52.037 0.067 0.000 0.620 474 A CB -0.638 18.433 19.000 0.119 0.000 0.822 474 A HN 0.236 nan 8.150 nan 0.000 0.443 475 A N -0.438 122.314 122.820 -0.115 0.000 1.969 475 A HA -0.157 4.163 4.320 0.000 0.000 0.218 475 A C 1.831 179.264 177.584 -0.252 0.000 1.169 475 A CA 2.016 53.949 52.037 -0.174 0.000 0.635 475 A CB -0.585 18.294 19.000 -0.202 0.000 0.810 475 A HN 0.482 nan 8.150 nan 0.000 0.445 476 D N -0.284 119.927 120.400 -0.316 0.000 2.178 476 D HA -0.108 4.533 4.640 0.000 0.000 0.201 476 D C 0.857 176.972 176.300 -0.308 0.000 0.980 476 D CA 1.366 55.181 54.000 -0.308 0.000 0.842 476 D CB -0.027 40.615 40.800 -0.264 0.000 0.948 476 D HN 0.398 nan 8.370 nan 0.000 0.472 477 D N -0.952 119.181 120.400 -0.445 0.000 2.449 477 D HA 0.052 4.692 4.640 0.000 0.000 0.210 477 D C -0.393 175.508 176.300 -0.666 0.000 1.094 477 D CA 0.067 53.625 54.000 -0.737 0.000 0.846 477 D CB 0.550 40.462 40.800 -1.481 0.000 1.003 477 D HN 0.182 nan 8.370 nan 0.000 0.504 478 D N -0.071 120.115 120.400 -0.358 0.000 2.505 478 D HA 0.076 4.717 4.640 0.000 0.000 0.250 478 D C 1.143 177.402 176.300 -0.069 0.000 1.164 478 D CA -0.431 53.510 54.000 -0.099 0.000 0.870 478 D CB 1.456 42.317 40.800 0.102 0.000 1.160 478 D HN -0.193 nan 8.370 nan 0.000 0.549 479 S N 2.493 118.162 115.700 -0.051 0.000 2.474 479 S HA -0.094 4.376 4.470 0.000 0.000 0.235 479 S C 1.715 176.299 174.600 -0.027 0.000 0.997 479 S CA 0.641 58.812 58.200 -0.047 0.000 0.949 479 S CB -0.087 63.091 63.200 -0.037 0.000 0.766 479 S HN 0.442 nan 8.310 nan 0.000 0.517 480 A N 0.589 123.407 122.820 -0.003 0.000 2.251 480 A HA 0.355 4.675 4.320 0.000 0.000 0.209 480 A C 0.854 178.440 177.584 0.004 0.000 1.187 480 A CA 0.192 52.232 52.037 0.005 0.000 0.823 480 A CB -0.188 18.825 19.000 0.022 0.000 0.846 480 A HN 0.442 nan 8.150 nan 0.000 0.486 481 T N 0.256 114.807 114.554 -0.006 0.000 2.797 481 T HA 0.536 4.887 4.350 0.000 0.000 0.279 481 T C 0.255 174.931 174.700 -0.040 0.000 0.991 481 T CA -0.042 62.053 62.100 -0.008 0.000 0.979 481 T CB 1.585 70.460 68.868 0.011 0.000 0.943 481 T HN 0.307 nan 8.240 nan 0.000 0.444 482 G N 1.399 110.177 108.800 -0.037 0.000 2.338 482 G HA2 0.561 4.522 3.960 0.000 0.000 0.298 482 G HA3 0.561 4.522 3.960 0.000 0.000 0.298 482 G C 0.382 175.242 174.900 -0.067 0.000 1.140 482 G CA -0.587 44.479 45.100 -0.057 0.000 0.860 482 G HN 0.864 nan 8.290 nan 0.000 0.470 483 G N 1.393 110.130 108.800 -0.104 0.000 2.557 483 G HA2 0.577 4.538 3.960 0.000 0.000 0.292 483 G HA3 0.577 4.538 3.960 0.000 0.000 0.292 483 G C -2.417 172.443 174.900 -0.067 0.000 1.237 483 G CA -1.115 43.918 45.100 -0.111 0.000 0.978 483 G HN 0.525 nan 8.290 nan 0.000 0.498 484 P HA 0.105 nan 4.420 nan 0.000 0.264 484 P C -0.813 176.363 177.300 -0.207 0.000 1.193 484 P CA 0.087 63.146 63.100 -0.069 0.000 0.763 484 P CB 0.730 32.547 31.700 0.194 0.000 0.810 485 D N 3.405 123.551 120.400 -0.424 0.000 2.467 485 D HA 0.099 4.739 4.640 0.000 0.000 0.220 485 D C 0.633 176.708 176.300 -0.376 0.000 1.103 485 D CA -0.334 53.478 54.000 -0.314 0.000 0.886 485 D CB 0.499 41.150 40.800 -0.249 0.000 1.025 485 D HN -0.014 nan 8.370 nan 0.000 0.514 486 L N 3.805 124.918 121.223 -0.184 0.000 2.217 486 L HA -0.054 4.286 4.340 0.000 0.000 0.211 486 L C 2.357 179.204 176.870 -0.038 0.000 1.107 486 L CA 0.749 55.550 54.840 -0.065 0.000 0.783 486 L CB -0.426 41.656 42.059 0.038 0.000 0.919 486 L HN 0.337 nan 8.230 nan 0.000 0.442 487 V N -0.601 119.281 119.914 -0.054 0.000 2.307 487 V HA -0.241 3.879 4.120 0.000 0.000 0.245 487 V C 2.523 178.593 176.094 -0.039 0.000 1.045 487 V CA 1.654 63.935 62.300 -0.033 0.000 1.024 487 V CB -0.465 31.338 31.823 -0.033 0.000 0.651 487 V HN 0.394 nan 8.190 nan 0.000 0.449 488 R N -0.238 120.217 120.500 -0.073 0.000 2.246 488 R HA 0.203 4.543 4.340 0.000 0.000 0.199 488 R C 1.461 177.725 176.300 -0.060 0.000 0.984 488 R CA 0.674 56.736 56.100 -0.063 0.000 1.015 488 R CB 0.040 30.294 30.300 -0.077 0.000 0.930 488 R HN 0.599 nan 8.270 nan 0.000 0.475 489 G N 1.984 110.717 108.800 -0.112 0.000 2.289 489 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 489 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 489 G C -0.135 174.687 174.900 -0.129 0.000 1.089 489 G CA -0.114 44.960 45.100 -0.044 0.000 0.939 489 G HN 0.215 nan 8.290 nan 0.000 0.499 490 I N -0.534 119.762 120.570 -0.457 0.000 2.433 490 I HA 0.734 4.904 4.170 0.000 0.000 0.292 490 I C 0.004 175.753 176.117 -0.613 0.000 1.001 490 I CA -1.021 60.094 61.300 -0.308 0.000 1.119 490 I CB 1.319 39.214 38.000 -0.174 0.000 1.289 490 I HN 0.020 nan 8.210 nan 0.000 0.438 491 F N 4.930 124.887 119.950 0.012 0.000 2.620 491 F HA 0.581 5.108 4.527 0.000 0.000 0.320 491 F C -2.315 173.492 175.800 0.013 0.000 1.069 491 F CA -2.461 55.550 58.000 0.018 0.000 0.953 491 F CB 0.994 40.005 39.000 0.019 0.000 1.322 491 F HN 0.179 nan 8.300 nan 0.000 0.479 492 P HA 0.101 nan 4.420 nan 0.000 0.268 492 P C -0.484 176.880 177.300 0.107 0.000 1.208 492 P CA -0.125 63.047 63.100 0.121 0.000 0.777 492 P CB 0.383 32.154 31.700 0.118 0.000 0.875 493 T N -1.233 113.355 114.554 0.056 0.000 2.943 493 T HA 0.812 5.162 4.350 0.000 0.000 0.284 493 T C -0.572 174.145 174.700 0.028 0.000 1.015 493 T CA -0.781 61.340 62.100 0.035 0.000 1.042 493 T CB 1.476 70.344 68.868 -0.001 0.000 1.055 493 T HN 0.466 nan 8.240 nan 0.000 0.500 494 A N 1.090 123.925 122.820 0.025 0.000 2.572 494 A HA 0.741 5.061 4.320 0.000 0.000 0.295 494 A C -1.204 176.400 177.584 0.034 0.000 1.072 494 A CA -0.810 51.247 52.037 0.033 0.000 0.691 494 A CB 1.817 20.839 19.000 0.036 0.000 1.291 494 A HN 0.909 nan 8.150 nan 0.000 0.404 495 V N 2.220 122.165 119.914 0.052 0.000 2.656 495 V HA 0.523 4.643 4.120 0.000 0.000 0.307 495 V C -0.559 175.586 176.094 0.086 0.000 1.051 495 V CA -0.377 61.960 62.300 0.061 0.000 0.893 495 V CB 1.805 33.670 31.823 0.070 0.000 0.999 495 V HN 0.767 nan 8.190 nan 0.000 0.426 496 I N 5.075 125.694 120.570 0.081 0.000 2.474 496 I HA 0.549 4.719 4.170 0.000 0.000 0.294 496 I C -0.924 175.261 176.117 0.113 0.000 1.005 496 I CA -0.549 60.826 61.300 0.126 0.000 1.113 496 I CB 1.977 40.036 38.000 0.098 0.000 1.289 496 I HN 0.461 nan 8.210 nan 0.000 0.436 497 I N 5.439 126.101 120.570 0.153 0.000 2.447 497 I HA 0.346 4.517 4.170 0.000 0.000 0.287 497 I C -0.997 175.151 176.117 0.052 0.000 1.023 497 I CA -0.540 60.818 61.300 0.097 0.000 1.083 497 I CB 1.761 39.853 38.000 0.153 0.000 1.245 497 I HN 0.536 nan 8.210 nan 0.000 0.434 498 D N 4.713 125.045 120.400 -0.114 0.000 2.904 498 D HA 0.461 5.101 4.640 0.000 0.000 0.290 498 D C 0.919 176.716 176.300 -0.839 0.000 1.180 498 D CA -0.500 53.247 54.000 -0.422 0.000 1.065 498 D CB 0.668 41.383 40.800 -0.142 0.000 1.386 498 D HN 0.347 nan 8.370 nan 0.000 0.599 499 A N -0.607 121.674 122.820 -0.898 0.000 2.024 499 A HA -0.142 4.178 4.320 0.000 0.000 0.220 499 A C 1.227 178.778 177.584 -0.056 0.000 1.164 499 A CA 1.683 53.400 52.037 -0.532 0.000 0.643 499 A CB -0.783 18.114 19.000 -0.172 0.000 0.806 499 A HN 0.513 nan 8.150 nan 0.000 0.451 500 D N -0.800 119.544 120.400 -0.093 0.000 2.340 500 D HA 0.347 4.988 4.640 0.000 0.000 0.220 500 D C 1.090 177.301 176.300 -0.148 0.000 1.039 500 D CA 1.251 55.222 54.000 -0.047 0.000 0.866 500 D CB 0.117 40.889 40.800 -0.046 0.000 0.913 500 D HN 0.626 nan 8.370 nan 0.000 0.523 501 G N 0.388 109.029 108.800 -0.264 0.000 2.592 501 G HA2 0.112 4.072 3.960 0.000 0.000 0.684 501 G HA3 0.112 4.072 3.960 0.000 0.000 0.684 501 G C -0.615 174.115 174.900 -0.283 0.000 1.291 501 G CA -0.520 44.219 45.100 -0.603 0.000 0.891 501 G HN 0.336 nan 8.290 nan 0.000 0.544 502 A N -0.702 121.965 122.820 -0.255 0.000 2.366 502 A HA 0.859 5.179 4.320 0.000 0.000 0.272 502 A C 0.670 178.219 177.584 -0.059 0.000 1.135 502 A CA 0.463 52.451 52.037 -0.082 0.000 0.804 502 A CB 0.577 19.562 19.000 -0.025 0.000 1.064 502 A HN 2.401 nan 8.150 nan 0.000 0.499 503 V N 0.160 120.064 119.914 -0.017 0.000 2.925 503 V HA 0.521 4.641 4.120 0.000 0.000 0.311 503 V C -0.855 175.246 176.094 0.012 0.000 1.104 503 V CA -1.181 61.114 62.300 -0.009 0.000 0.954 503 V CB 1.975 33.787 31.823 -0.018 0.000 1.022 503 V HN 0.735 nan 8.190 nan 0.000 0.427 504 D N 2.496 122.904 120.400 0.014 0.000 2.390 504 D HA 0.311 4.951 4.640 0.000 0.000 0.249 504 D C 0.077 176.383 176.300 0.010 0.000 1.144 504 D CA 0.255 54.266 54.000 0.019 0.000 0.880 504 D CB 1.987 42.800 40.800 0.022 0.000 1.182 504 D HN 0.550 nan 8.370 nan 0.000 0.451 505 V N 4.967 124.887 119.914 0.010 0.000 2.555 505 V HA 0.116 4.236 4.120 0.000 0.000 0.286 505 V C -1.831 174.258 176.094 -0.008 0.000 1.044 505 V CA -1.281 61.018 62.300 -0.003 0.000 1.026 505 V CB 0.709 32.529 31.823 -0.003 0.000 0.981 505 V HN 0.412 nan 8.190 nan 0.000 0.480 506 P HA 0.064 nan 4.420 nan 0.000 0.268 506 P C 0.907 178.183 177.300 -0.041 0.000 1.204 506 P CA -0.010 63.076 63.100 -0.024 0.000 0.768 506 P CB 0.577 32.258 31.700 -0.032 0.000 0.842 507 E N 2.596 122.779 120.200 -0.028 0.000 2.147 507 E HA -0.274 4.076 4.350 0.000 0.000 0.199 507 E C 1.516 178.019 176.600 -0.163 0.000 1.005 507 E CA 2.025 58.396 56.400 -0.048 0.000 0.810 507 E CB -0.128 29.585 29.700 0.022 0.000 0.736 507 E HN 0.519 nan 8.360 nan 0.000 0.460 508 S N 0.195 115.819 115.700 -0.126 0.000 2.383 508 S HA -0.221 4.249 4.470 0.000 0.000 0.229 508 S C 2.089 176.577 174.600 -0.186 0.000 1.030 508 S CA 1.259 59.363 58.200 -0.160 0.000 1.002 508 S CB -0.362 62.783 63.200 -0.091 0.000 0.829 508 S HN 0.280 nan 8.310 nan 0.000 0.467 509 R N 0.709 121.124 120.500 -0.140 0.000 2.090 509 R HA 0.210 4.550 4.340 0.000 0.000 0.228 509 R C 2.232 178.440 176.300 -0.154 0.000 1.110 509 R CA 1.259 57.284 56.100 -0.124 0.000 0.973 509 R CB -0.340 29.909 30.300 -0.084 0.000 0.869 509 R HN 0.509 nan 8.270 nan 0.000 0.440 510 I N 0.468 120.933 120.570 -0.175 0.000 2.252 510 I HA -0.193 3.977 4.170 0.000 0.000 0.245 510 I C 2.467 178.378 176.117 -0.344 0.000 1.102 510 I CA 1.117 62.314 61.300 -0.171 0.000 1.385 510 I CB -0.301 37.650 38.000 -0.083 0.000 1.064 510 I HN 0.250 nan 8.210 nan 0.000 0.414 511 A N 0.371 122.764 122.820 -0.711 0.000 1.908 511 A HA -0.292 4.029 4.320 0.000 0.000 0.218 511 A C 2.323 179.647 177.584 -0.432 0.000 1.181 511 A CA 2.111 53.456 52.037 -1.155 0.000 0.627 511 A CB -0.686 17.553 19.000 -1.269 0.000 0.818 511 A HN 0.516 nan 8.150 nan 0.000 0.445 512 E N -0.693 119.338 120.200 -0.282 0.000 2.051 512 E HA -0.195 4.155 4.350 0.000 0.000 0.192 512 E C 1.828 178.360 176.600 -0.112 0.000 0.991 512 E CA 1.187 57.495 56.400 -0.152 0.000 0.799 512 E CB -0.160 29.466 29.700 -0.123 0.000 0.748 512 E HN 0.358 nan 8.360 nan 0.000 0.449 513 L N 1.021 122.176 121.223 -0.113 0.000 2.012 513 L HA -0.161 4.179 4.340 0.000 0.000 0.210 513 L C 2.511 179.344 176.870 -0.062 0.000 1.073 513 L CA 2.072 56.865 54.840 -0.079 0.000 0.748 513 L CB -1.419 40.602 42.059 -0.064 0.000 0.891 513 L HN 0.230 nan 8.230 nan 0.000 0.431 514 A N -0.849 121.953 122.820 -0.031 0.000 1.902 514 A HA -0.235 4.085 4.320 0.000 0.000 0.217 514 A C 2.491 180.082 177.584 0.012 0.000 1.181 514 A CA 1.722 53.790 52.037 0.052 0.000 0.623 514 A CB -0.469 18.689 19.000 0.263 0.000 0.818 514 A HN 0.353 nan 8.150 nan 0.000 0.443 515 R N -0.641 119.866 120.500 0.012 0.000 2.081 515 R HA -0.067 4.274 4.340 0.000 0.000 0.235 515 R C 2.485 178.762 176.300 -0.039 0.000 1.131 515 R CA 1.230 57.334 56.100 0.007 0.000 0.960 515 R CB -0.440 29.864 30.300 0.006 0.000 0.856 515 R HN 0.526 nan 8.270 nan 0.000 0.436 516 A N 1.046 123.830 122.820 -0.060 0.000 1.877 516 A HA -0.154 4.167 4.320 0.000 0.000 0.216 516 A C 2.130 179.651 177.584 -0.105 0.000 1.186 516 A CA 1.271 53.266 52.037 -0.070 0.000 0.620 516 A CB -0.504 18.455 19.000 -0.067 0.000 0.822 516 A HN 0.193 nan 8.150 nan 0.000 0.443 517 I N -0.320 120.157 120.570 -0.155 0.000 2.163 517 I HA -0.290 3.880 4.170 0.000 0.000 0.243 517 I C 2.358 178.292 176.117 -0.305 0.000 1.085 517 I CA 1.496 62.636 61.300 -0.267 0.000 1.347 517 I CB -0.362 37.388 38.000 -0.416 0.000 1.044 517 I HN 0.317 nan 8.210 nan 0.000 0.408 518 I N 0.532 120.947 120.570 -0.260 0.000 2.127 518 I HA -0.310 3.860 4.170 0.000 0.000 0.241 518 I C 2.494 178.570 176.117 -0.068 0.000 1.075 518 I CA 1.662 62.880 61.300 -0.138 0.000 1.334 518 I CB -0.417 37.576 38.000 -0.012 0.000 1.040 518 I HN 0.252 nan 8.210 nan 0.000 0.405 519 E N 0.100 120.268 120.200 -0.055 0.000 2.110 519 E HA -0.238 4.112 4.350 0.000 0.000 0.193 519 E C 2.253 178.828 176.600 -0.041 0.000 0.988 519 E CA 1.575 57.954 56.400 -0.034 0.000 0.804 519 E CB -0.148 29.535 29.700 -0.029 0.000 0.745 519 E HN 0.363 nan 8.360 nan 0.000 0.458 520 S N 0.512 116.174 115.700 -0.062 0.000 2.382 520 S HA -0.154 4.316 4.470 0.000 0.000 0.228 520 S C 1.791 176.364 174.600 -0.046 0.000 1.027 520 S CA 1.047 59.213 58.200 -0.056 0.000 0.991 520 S CB -0.028 63.128 63.200 -0.073 0.000 0.823 520 S HN 0.168 nan 8.310 nan 0.000 0.469 521 R N 0.269 120.737 120.500 -0.054 0.000 2.280 521 R HA 0.253 4.593 4.340 0.000 0.000 0.195 521 R C 2.332 178.632 176.300 -0.000 0.000 0.935 521 R CA 0.710 56.796 56.100 -0.023 0.000 1.033 521 R CB -0.194 30.097 30.300 -0.015 0.000 0.964 521 R HN 0.353 nan 8.270 nan 0.000 0.489 522 S N -0.127 115.571 115.700 -0.004 0.000 2.345 522 S HA 0.025 4.496 4.470 0.000 0.000 0.219 522 S C 1.495 176.095 174.600 0.001 0.000 1.031 522 S CA 1.393 59.596 58.200 0.005 0.000 0.984 522 S CB 0.137 63.340 63.200 0.005 0.000 0.874 522 S HN 0.625 nan 8.310 nan 0.000 0.451 523 G N 0.096 108.893 108.800 -0.006 0.000 2.184 523 G HA2 -0.130 3.831 3.960 0.000 0.000 0.206 523 G HA3 -0.130 3.831 3.960 0.000 0.000 0.206 523 G C 0.787 175.683 174.900 -0.006 0.000 0.995 523 G CA 0.366 45.462 45.100 -0.006 0.000 0.651 523 G HN 0.666 nan 8.290 nan 0.000 0.511 524 A N 0.196 123.012 122.820 -0.006 0.000 2.125 524 A HA 0.166 4.486 4.320 0.000 0.000 0.219 524 A C 1.776 179.355 177.584 -0.009 0.000 1.156 524 A CA 2.149 54.182 52.037 -0.006 0.000 0.671 524 A CB -0.272 18.726 19.000 -0.004 0.000 0.794 524 A HN 0.332 nan 8.150 nan 0.000 0.459 525 D N -1.099 119.293 120.400 -0.013 0.000 2.371 525 D HA 0.042 4.682 4.640 0.000 0.000 0.221 525 D C 0.663 176.955 176.300 -0.013 0.000 0.986 525 D CA 0.978 54.968 54.000 -0.016 0.000 0.899 525 D CB 0.124 40.910 40.800 -0.022 0.000 0.902 525 D HN 0.352 nan 8.370 nan 0.000 0.530 526 T N 0.000 114.548 114.554 -0.010 0.000 3.816 526 T HA 0.000 4.350 4.350 0.000 0.000 0.228 526 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 526 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 526 T HN 0.000 nan 8.240 nan 0.000 0.658