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_2 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 0.000 174.728 174.700 0.047 0.000 1.109 301 T CA 0.000 62.120 62.100 0.033 0.000 1.349 301 T CB 0.000 68.887 68.868 0.032 0.000 0.612 302 T N 2.994 117.576 114.554 0.047 0.000 2.916 302 T HA 0.726 5.076 4.350 -0.000 0.000 0.298 302 T C -0.765 173.969 174.700 0.057 0.000 1.031 302 T CA -0.582 61.554 62.100 0.060 0.000 0.993 302 T CB 1.006 69.918 68.868 0.074 0.000 1.045 302 T HN 0.492 nan 8.240 nan 0.000 0.454 303 I N 3.051 123.659 120.570 0.064 0.000 2.466 303 I HA 0.613 4.783 4.170 -0.000 0.000 0.289 303 I C -0.287 175.879 176.117 0.081 0.000 1.026 303 I CA -1.254 60.086 61.300 0.067 0.000 1.078 303 I CB 1.981 40.020 38.000 0.066 0.000 1.249 303 I HN 0.442 nan 8.210 nan 0.000 0.429 304 V N 2.822 122.787 119.914 0.084 0.000 2.864 304 V HA 1.034 5.154 4.120 -0.000 0.000 0.314 304 V C -0.489 175.671 176.094 0.110 0.000 1.073 304 V CA -0.471 61.887 62.300 0.098 0.000 0.956 304 V CB 1.774 33.650 31.823 0.088 0.000 1.023 304 V HN 0.843 nan 8.190 nan 0.000 0.435 305 A N 4.138 127.035 122.820 0.129 0.000 2.520 305 A HA 0.958 5.278 4.320 -0.000 0.000 0.298 305 A C -1.180 176.503 177.584 0.165 0.000 1.051 305 A CA -0.537 51.586 52.037 0.143 0.000 0.690 305 A CB 1.682 20.764 19.000 0.137 0.000 1.281 305 A HN 2.246 nan 8.150 nan 0.000 0.402 306 L N -1.245 120.094 121.223 0.194 0.000 2.466 306 L HA 0.736 5.076 4.340 -0.000 0.000 0.258 306 L C -0.778 176.261 176.870 0.282 0.000 0.973 306 L CA -0.850 54.131 54.840 0.235 0.000 0.826 306 L CB 1.474 43.709 42.059 0.293 0.000 1.372 306 L HN 0.508 nan 8.230 nan 0.000 0.409 307 K N 1.712 122.276 120.400 0.275 0.000 2.205 307 K HA 0.583 4.903 4.320 -0.000 0.000 0.279 307 K C -1.321 175.488 176.600 0.349 0.000 1.027 307 K CA -0.422 55.995 56.287 0.216 0.000 0.932 307 K CB 1.071 33.649 32.500 0.130 0.000 1.032 307 K HN 0.738 nan 8.250 nan 0.000 0.466 308 Y N -0.207 120.197 120.300 0.173 0.000 2.633 308 Y HA 0.541 5.091 4.550 -0.000 0.000 0.339 308 Y C -2.859 173.094 175.900 0.089 0.000 1.045 308 Y CA -3.742 54.425 58.100 0.112 0.000 1.098 308 Y CB 0.325 38.834 38.460 0.081 0.000 1.296 308 Y HN 0.383 nan 8.280 nan 0.000 0.494 309 P HA 0.195 nan 4.420 nan 0.000 0.260 309 P C 0.633 177.938 177.300 0.008 0.000 1.207 309 P CA 2.011 65.150 63.100 0.064 0.000 0.780 309 P CB 0.451 32.220 31.700 0.115 0.000 0.789 310 G N 2.166 110.912 108.800 -0.090 0.000 2.195 310 G HA2 0.016 3.976 3.960 -0.000 0.000 0.224 310 G HA3 0.016 3.976 3.960 -0.000 0.000 0.224 310 G C 0.329 175.155 174.900 -0.123 0.000 0.990 310 G CA -0.258 44.830 45.100 -0.020 0.000 0.639 310 G HN 0.933 nan 8.290 nan 0.000 0.514 311 G N -2.142 106.280 108.800 -0.630 0.000 2.428 311 G HA2 0.673 4.633 3.960 -0.000 0.000 0.305 311 G HA3 0.673 4.633 3.960 -0.000 0.000 0.305 311 G C -1.527 172.985 174.900 -0.647 0.000 1.260 311 G CA 0.434 45.211 45.100 -0.537 0.000 0.853 311 G HN 1.574 nan 8.290 nan 0.000 0.480 312 V N -1.075 118.751 119.914 -0.147 0.000 3.049 312 V HA 0.826 4.946 4.120 -0.000 0.000 0.309 312 V C -1.246 175.043 176.094 0.326 0.000 1.148 312 V CA -0.609 61.760 62.300 0.114 0.000 0.990 312 V CB 1.880 33.764 31.823 0.101 0.000 1.039 312 V HN 1.474 nan 8.190 nan 0.000 0.430 313 V N 7.144 127.253 119.914 0.325 0.000 2.735 313 V HA 0.776 4.896 4.120 -0.000 0.000 0.310 313 V C -0.705 175.495 176.094 0.176 0.000 1.061 313 V CA -0.535 61.912 62.300 0.245 0.000 0.913 313 V CB 1.872 33.822 31.823 0.212 0.000 1.005 313 V HN 1.050 nan 8.190 nan 0.000 0.428 314 M N 6.173 125.855 119.600 0.137 0.000 2.327 314 M HA 0.883 5.363 4.480 -0.000 0.000 0.298 314 M C -1.121 175.230 176.300 0.084 0.000 1.065 314 M CA -0.369 55.000 55.300 0.114 0.000 0.916 314 M CB 1.876 34.546 32.600 0.116 0.000 1.630 314 M HN 0.927 nan 8.290 nan 0.000 0.442 315 A N 2.908 125.774 122.820 0.076 0.000 2.475 315 A HA 0.963 5.283 4.320 -0.000 0.000 0.301 315 A C -0.863 176.751 177.584 0.051 0.000 1.059 315 A CA -0.461 51.611 52.037 0.058 0.000 0.710 315 A CB 1.883 20.922 19.000 0.065 0.000 1.288 315 A HN 0.975 nan 8.150 nan 0.000 0.408 316 G N 0.827 109.647 108.800 0.033 0.000 2.612 316 G HA2 0.580 4.540 3.960 -0.000 0.000 0.298 316 G HA3 0.580 4.540 3.960 -0.000 0.000 0.298 316 G C -0.912 174.003 174.900 0.025 0.000 1.336 316 G CA -0.282 44.833 45.100 0.025 0.000 0.953 316 G HN 0.883 nan 8.290 nan 0.000 0.482 317 D N -0.380 120.035 120.400 0.025 0.000 2.414 317 D HA 0.233 4.873 4.640 -0.000 0.000 0.259 317 D C 0.173 176.476 176.300 0.004 0.000 1.269 317 D CA -0.503 53.508 54.000 0.019 0.000 1.028 317 D CB 1.243 42.051 40.800 0.014 0.000 1.093 317 D HN 0.239 nan 8.370 nan 0.000 0.545 318 R N -0.984 119.514 120.500 -0.004 0.000 2.509 318 R HA 0.157 4.497 4.340 -0.000 0.000 0.297 318 R C 0.535 176.827 176.300 -0.013 0.000 0.951 318 R CA -0.415 55.679 56.100 -0.010 0.000 1.103 318 R CB 0.047 30.338 30.300 -0.014 0.000 1.283 318 R HN 0.483 nan 8.270 nan 0.000 0.534 319 R N 1.751 122.244 120.500 -0.012 0.000 2.404 319 R HA 0.302 4.642 4.340 -0.000 0.000 0.291 319 R C -0.545 175.752 176.300 -0.005 0.000 1.025 319 R CA 0.012 56.103 56.100 -0.014 0.000 0.991 319 R CB 0.931 31.219 30.300 -0.020 0.000 1.053 319 R HN 0.051 nan 8.270 nan 0.000 0.479 320 S N 1.370 117.067 115.700 -0.006 0.000 2.526 320 S HA 0.546 5.016 4.470 -0.000 0.000 0.293 320 S C -0.778 173.820 174.600 -0.005 0.000 1.092 320 S CA -0.745 57.453 58.200 -0.002 0.000 0.980 320 S CB 1.983 65.184 63.200 0.001 0.000 1.048 320 S HN 0.705 nan 8.310 nan 0.000 0.483 321 T N -0.686 113.866 114.554 -0.002 0.000 2.893 321 T HA 0.590 4.940 4.350 -0.000 0.000 0.291 321 T C -0.923 173.775 174.700 -0.002 0.000 1.028 321 T CA -0.709 61.389 62.100 -0.004 0.000 0.995 321 T CB 1.727 70.594 68.868 -0.003 0.000 1.051 321 T HN 0.751 nan 8.240 nan 0.000 0.470 322 Q N 1.365 121.163 119.800 -0.004 0.000 2.456 322 Q HA 0.488 4.827 4.340 -0.000 0.000 0.252 322 Q C 0.920 176.919 176.000 -0.003 0.000 1.042 322 Q CA 0.243 56.044 55.803 -0.003 0.000 0.766 322 Q CB 0.008 28.744 28.738 -0.004 0.000 1.196 322 Q HN 1.292 nan 8.270 nan 0.000 0.504 323 G N 3.817 112.616 108.800 -0.001 0.000 2.565 323 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.295 323 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.295 323 G C 0.586 175.485 174.900 -0.001 0.000 1.165 323 G CA 0.417 45.517 45.100 -0.001 0.000 0.977 323 G HN 0.632 nan 8.290 nan 0.000 0.546 324 N N 0.807 119.505 118.700 -0.003 0.000 2.415 324 N HA 0.158 4.898 4.740 -0.000 0.000 0.176 324 N C 1.242 176.747 175.510 -0.008 0.000 1.042 324 N CA 0.495 53.542 53.050 -0.005 0.000 0.902 324 N CB -0.073 38.411 38.487 -0.006 0.000 0.986 324 N HN 0.563 nan 8.380 nan 0.000 0.447 325 M N 1.056 120.652 119.600 -0.007 0.000 2.219 325 M HA 0.181 4.661 4.480 -0.000 0.000 0.353 325 M C 0.079 176.373 176.300 -0.010 0.000 1.304 325 M CA 0.048 55.343 55.300 -0.009 0.000 1.115 325 M CB 1.144 33.740 32.600 -0.008 0.000 1.664 325 M HN -0.159 nan 8.290 nan 0.000 0.459 326 I N 2.635 123.197 120.570 -0.013 0.000 2.436 326 I HA -0.026 4.143 4.170 -0.000 0.000 0.289 326 I C 1.083 177.193 176.117 -0.012 0.000 1.083 326 I CA 0.176 61.467 61.300 -0.015 0.000 1.372 326 I CB 0.794 38.782 38.000 -0.020 0.000 1.408 326 I HN 0.842 nan 8.210 nan 0.000 0.516 327 S N 3.515 119.209 115.700 -0.010 0.000 2.523 327 S HA 0.371 4.840 4.470 -0.000 0.000 0.217 327 S C 0.537 175.132 174.600 -0.007 0.000 0.996 327 S CA -0.067 58.129 58.200 -0.008 0.000 0.921 327 S CB 0.664 63.861 63.200 -0.005 0.000 0.829 327 S HN 0.724 nan 8.310 nan 0.000 0.495 328 G N 0.303 109.098 108.800 -0.009 0.000 2.732 328 G HA2 0.574 4.534 3.960 -0.000 0.000 0.296 328 G HA3 0.574 4.534 3.960 -0.000 0.000 0.296 328 G C -0.444 174.447 174.900 -0.014 0.000 1.448 328 G CA -0.968 44.128 45.100 -0.008 0.000 0.911 328 G HN 0.107 nan 8.290 nan 0.000 0.528 329 R N -0.284 120.206 120.500 -0.017 0.000 2.531 329 R HA 0.196 4.536 4.340 -0.000 0.000 0.316 329 R C -0.096 176.189 176.300 -0.025 0.000 0.955 329 R CA 0.448 56.532 56.100 -0.027 0.000 1.120 329 R CB 1.021 31.299 30.300 -0.036 0.000 1.361 329 R HN 0.569 nan 8.270 nan 0.000 0.534 330 D N -0.762 119.631 120.400 -0.011 0.000 2.636 330 D HA 0.061 4.701 4.640 -0.000 0.000 0.270 330 D C -0.137 176.167 176.300 0.006 0.000 1.430 330 D CA -0.333 53.665 54.000 -0.002 0.000 0.796 330 D CB 0.276 41.078 40.800 0.003 0.000 1.117 330 D HN -0.248 nan 8.370 nan 0.000 0.480 331 V N 1.149 121.065 119.914 0.004 0.000 2.599 331 V HA 0.106 4.226 4.120 -0.000 0.000 0.300 331 V C 0.799 176.888 176.094 -0.008 0.000 1.034 331 V CA 0.020 62.325 62.300 0.009 0.000 1.115 331 V CB 0.361 32.190 31.823 0.009 0.000 0.934 331 V HN 0.167 nan 8.190 nan 0.000 0.485 332 R N 4.171 124.662 120.500 -0.014 0.000 2.255 332 R HA 0.416 4.756 4.340 -0.000 0.000 0.326 332 R C 0.249 176.404 176.300 -0.242 0.000 0.986 332 R CA -0.485 55.552 56.100 -0.105 0.000 0.847 332 R CB 1.330 31.578 30.300 -0.086 0.000 1.111 332 R HN 0.653 nan 8.270 nan 0.000 0.452 333 K N 1.017 121.256 120.400 -0.269 0.000 2.402 333 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 333 K C -0.261 176.138 176.600 -0.335 0.000 1.056 333 K CA 0.092 56.236 56.287 -0.237 0.000 1.069 333 K CB 1.351 33.809 32.500 -0.070 0.000 0.888 333 K HN 0.189 nan 8.250 nan 0.000 0.546 334 V N 2.260 121.908 119.914 -0.442 0.000 2.378 334 V HA 0.323 4.443 4.120 -0.000 0.000 0.288 334 V C -1.234 174.634 176.094 -0.376 0.000 1.016 334 V CA -0.823 61.311 62.300 -0.277 0.000 0.840 334 V CB 0.463 32.226 31.823 -0.100 0.000 0.994 334 V HN 0.055 nan 8.190 nan 0.000 0.431 335 Y N 3.857 124.204 120.300 0.079 0.000 2.364 335 Y HA 0.573 5.122 4.550 -0.000 0.000 0.340 335 Y C 0.366 176.317 175.900 0.085 0.000 0.975 335 Y CA -1.165 56.981 58.100 0.076 0.000 1.089 335 Y CB 1.655 40.163 38.460 0.080 0.000 1.192 335 Y HN 0.464 nan 8.280 nan 0.000 0.454 336 I N 3.286 123.994 120.570 0.230 0.000 2.517 336 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 336 I C 0.852 177.060 176.117 0.152 0.000 1.106 336 I CA 0.398 61.791 61.300 0.155 0.000 1.402 336 I CB 0.817 38.875 38.000 0.098 0.000 1.399 336 I HN 0.842 nan 8.210 nan 0.000 0.535 337 T N 0.265 114.908 114.554 0.147 0.000 3.015 337 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 337 T C 0.144 174.856 174.700 0.020 0.000 1.057 337 T CA -0.055 62.108 62.100 0.106 0.000 1.066 337 T CB 0.069 69.055 68.868 0.198 0.000 0.959 337 T HN 0.722 nan 8.240 nan 0.000 0.488 338 D N -0.347 120.080 120.400 0.045 0.000 2.838 338 D HA 0.196 4.835 4.640 -0.000 0.000 0.334 338 D C -0.357 175.957 176.300 0.023 0.000 1.315 338 D CA -0.591 53.425 54.000 0.026 0.000 0.917 338 D CB 0.123 40.934 40.800 0.017 0.000 1.435 338 D HN -0.247 nan 8.370 nan 0.000 0.517 339 D N -1.351 119.049 120.400 -0.001 0.000 2.265 339 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 339 D C 0.219 176.287 176.300 -0.387 0.000 0.977 339 D CA 1.412 55.303 54.000 -0.181 0.000 0.871 339 D CB -0.014 40.678 40.800 -0.179 0.000 0.925 339 D HN 0.358 nan 8.370 nan 0.000 0.485 340 Y N -1.045 119.306 120.300 0.085 0.000 2.738 340 Y HA 0.174 4.724 4.550 -0.000 0.000 0.249 340 Y C 0.259 176.260 175.900 0.169 0.000 1.157 340 Y CA -0.412 57.761 58.100 0.122 0.000 1.189 340 Y CB 0.752 39.297 38.460 0.141 0.000 1.262 340 Y HN -0.205 nan 8.280 nan 0.000 0.554 341 T N -1.686 113.018 114.554 0.250 0.000 2.900 341 T HA 0.919 5.269 4.350 -0.000 0.000 0.303 341 T C -0.786 174.041 174.700 0.212 0.000 1.142 341 T CA -0.787 61.476 62.100 0.272 0.000 1.007 341 T CB 2.221 71.272 68.868 0.305 0.000 1.156 341 T HN 0.086 nan 8.240 nan 0.000 0.490 342 A N 1.352 124.307 122.820 0.224 0.000 2.475 342 A HA 0.849 5.169 4.320 -0.000 0.000 0.301 342 A C -0.361 177.347 177.584 0.207 0.000 1.059 342 A CA -0.904 51.252 52.037 0.198 0.000 0.710 342 A CB 1.836 20.930 19.000 0.156 0.000 1.288 342 A HN 0.923 nan 8.150 nan 0.000 0.408 343 T N 0.867 115.545 114.554 0.205 0.000 2.824 343 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 343 T C 0.062 174.852 174.700 0.149 0.000 0.993 343 T CA -0.101 62.099 62.100 0.167 0.000 0.967 343 T CB 1.712 70.672 68.868 0.153 0.000 0.960 343 T HN 1.165 nan 8.240 nan 0.000 0.441 344 G N 2.259 111.126 108.800 0.112 0.000 2.470 344 G HA2 0.731 4.691 3.960 -0.000 0.000 0.320 344 G HA3 0.731 4.691 3.960 -0.000 0.000 0.320 344 G C -0.942 174.016 174.900 0.097 0.000 1.245 344 G CA -0.629 44.520 45.100 0.082 0.000 0.935 344 G HN 0.735 nan 8.290 nan 0.000 0.476 345 I N 1.432 122.063 120.570 0.101 0.000 2.466 345 I HA 0.573 4.743 4.170 -0.000 0.000 0.289 345 I C 0.214 176.386 176.117 0.090 0.000 1.026 345 I CA -0.937 60.435 61.300 0.120 0.000 1.078 345 I CB 2.304 40.410 38.000 0.176 0.000 1.249 345 I HN 0.561 nan 8.210 nan 0.000 0.429 346 A N 4.377 127.249 122.820 0.087 0.000 2.324 346 A HA 0.995 5.315 4.320 -0.000 0.000 0.330 346 A C 0.223 177.841 177.584 0.058 0.000 1.165 346 A CA 0.141 52.217 52.037 0.065 0.000 0.813 346 A CB 1.259 20.297 19.000 0.063 0.000 1.197 346 A HN 1.140 nan 8.150 nan 0.000 0.484 347 G N -0.172 108.650 108.800 0.036 0.000 2.306 347 G HA2 0.228 4.188 3.960 -0.000 0.000 0.262 347 G HA3 0.228 4.188 3.960 -0.000 0.000 0.262 347 G C -0.182 174.716 174.900 -0.003 0.000 1.263 347 G CA -0.303 44.809 45.100 0.020 0.000 1.088 347 G HN 1.270 nan 8.290 nan 0.000 0.489 348 T N 1.793 116.333 114.554 -0.024 0.000 2.750 348 T HA 0.365 4.715 4.350 -0.000 0.000 0.277 348 T C 1.881 176.546 174.700 -0.058 0.000 0.996 348 T CA 1.294 63.367 62.100 -0.044 0.000 1.195 348 T CB 0.894 69.723 68.868 -0.066 0.000 0.963 348 T HN 1.745 nan 8.240 nan 0.000 0.516 349 A N 4.476 127.275 122.820 -0.034 0.000 1.873 349 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 349 A C 2.610 180.165 177.584 -0.048 0.000 1.193 349 A CA 1.892 53.916 52.037 -0.022 0.000 0.629 349 A CB -1.171 17.825 19.000 -0.007 0.000 0.826 349 A HN 0.973 nan 8.150 nan 0.000 0.447 350 A N -0.804 121.977 122.820 -0.064 0.000 1.908 350 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 350 A C 2.243 179.736 177.584 -0.151 0.000 1.181 350 A CA 2.019 54.006 52.037 -0.083 0.000 0.627 350 A CB -0.951 18.006 19.000 -0.073 0.000 0.818 350 A HN 0.472 nan 8.150 nan 0.000 0.445 351 V N -0.390 119.392 119.914 -0.220 0.000 2.453 351 V HA -0.172 3.947 4.120 -0.000 0.000 0.247 351 V C 3.015 178.775 176.094 -0.556 0.000 1.048 351 V CA 1.692 63.724 62.300 -0.446 0.000 1.049 351 V CB -1.203 30.329 31.823 -0.485 0.000 0.672 351 V HN 0.621 nan 8.190 nan 0.000 0.457 352 A N 0.115 122.772 122.820 -0.271 0.000 1.877 352 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 352 A C 2.395 179.985 177.584 0.010 0.000 1.186 352 A CA 2.200 54.186 52.037 -0.084 0.000 0.620 352 A CB -0.740 18.277 19.000 0.029 0.000 0.822 352 A HN 0.328 nan 8.150 nan 0.000 0.443 353 V N 0.054 119.962 119.914 -0.010 0.000 2.343 353 V HA -0.275 3.844 4.120 -0.000 0.000 0.247 353 V C 2.411 178.473 176.094 -0.053 0.000 1.051 353 V CA 2.251 64.540 62.300 -0.018 0.000 1.036 353 V CB -0.937 30.872 31.823 -0.023 0.000 0.654 353 V HN 0.620 nan 8.190 nan 0.000 0.451 354 E N -0.349 119.803 120.200 -0.079 0.000 2.049 354 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 354 E C 2.206 178.862 176.600 0.094 0.000 1.007 354 E CA 1.737 58.112 56.400 -0.042 0.000 0.809 354 E CB -0.241 29.395 29.700 -0.106 0.000 0.749 354 E HN 0.495 nan 8.360 nan 0.000 0.450 355 F N 0.715 120.647 119.950 -0.030 0.000 2.043 355 F HA -0.248 4.279 4.527 0.000 0.000 0.297 355 F C 2.525 178.324 175.800 -0.001 0.000 1.121 355 F CA 1.216 59.193 58.000 -0.039 0.000 1.199 355 F CB -1.411 37.544 39.000 -0.076 0.000 0.968 355 F HN 0.025 nan 8.300 nan 0.000 0.478 356 A N -0.513 122.432 122.820 0.207 0.000 1.902 356 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 356 A C 2.414 180.020 177.584 0.036 0.000 1.181 356 A CA 1.871 53.983 52.037 0.125 0.000 0.623 356 A CB -0.779 18.242 19.000 0.036 0.000 0.818 356 A HN 0.324 nan 8.150 nan 0.000 0.443 357 R N -1.222 119.251 120.500 -0.045 0.000 2.062 357 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 357 R C 2.094 178.397 176.300 0.004 0.000 1.136 357 R CA 1.523 57.584 56.100 -0.066 0.000 0.948 357 R CB -0.392 29.855 30.300 -0.089 0.000 0.845 357 R HN 0.437 nan 8.270 nan 0.000 0.430 358 L N 0.008 121.262 121.223 0.051 0.000 2.093 358 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 358 L C 1.941 178.863 176.870 0.086 0.000 1.085 358 L CA 1.679 56.554 54.840 0.058 0.000 0.755 358 L CB -0.781 41.328 42.059 0.083 0.000 0.904 358 L HN 0.218 nan 8.230 nan 0.000 0.435 359 Y N 0.237 120.524 120.300 -0.021 0.000 2.145 359 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 359 Y C 2.395 178.278 175.900 -0.029 0.000 1.145 359 Y CA 1.601 59.672 58.100 -0.050 0.000 1.148 359 Y CB -0.714 37.699 38.460 -0.077 0.000 0.981 359 Y HN 0.234 nan 8.280 nan 0.000 0.507 360 A N -0.744 122.041 122.820 -0.057 0.000 1.902 360 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 360 A C 2.396 179.919 177.584 -0.102 0.000 1.181 360 A CA 1.970 53.931 52.037 -0.126 0.000 0.623 360 A CB -1.320 17.660 19.000 -0.033 0.000 0.818 360 A HN 0.328 nan 8.150 nan 0.000 0.443 361 V N 0.017 119.900 119.914 -0.053 0.000 2.295 361 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 361 V C 2.550 178.636 176.094 -0.013 0.000 1.049 361 V CA 2.393 64.677 62.300 -0.027 0.000 1.024 361 V CB -0.682 31.124 31.823 -0.029 0.000 0.648 361 V HN 0.810 nan 8.190 nan 0.000 0.447 362 E N -0.361 119.810 120.200 -0.048 0.000 2.110 362 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 362 E C 2.164 178.764 176.600 0.000 0.000 0.988 362 E CA 1.187 57.577 56.400 -0.016 0.000 0.804 362 E CB -0.057 29.627 29.700 -0.027 0.000 0.745 362 E HN 0.362 nan 8.360 nan 0.000 0.458 363 L N 1.411 122.539 121.223 -0.158 0.000 2.017 363 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 363 L C 2.362 179.234 176.870 0.003 0.000 1.073 363 L CA 1.994 56.740 54.840 -0.157 0.000 0.745 363 L CB -0.845 41.020 42.059 -0.323 0.000 0.894 363 L HN 0.243 nan 8.230 nan 0.000 0.432 364 E N -1.881 118.324 120.200 0.009 0.000 2.152 364 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 364 E C 2.173 178.824 176.600 0.084 0.000 0.983 364 E CA 0.707 57.133 56.400 0.043 0.000 0.818 364 E CB 0.029 29.744 29.700 0.024 0.000 0.758 364 E HN 0.569 nan 8.360 nan 0.000 0.467 365 H N -0.707 118.370 119.070 0.012 0.000 2.319 365 H HA -0.216 4.340 4.556 0.000 0.000 0.299 365 H C 1.802 177.151 175.328 0.035 0.000 1.092 365 H CA 2.320 58.377 56.048 0.016 0.000 1.302 365 H CB -0.385 29.387 29.762 0.017 0.000 1.373 365 H HN 0.288 nan 8.280 nan 0.000 0.497 366 Y N 1.039 121.341 120.300 0.002 0.000 2.145 366 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 366 Y C 2.730 178.586 175.900 -0.073 0.000 1.145 366 Y CA 2.095 60.163 58.100 -0.053 0.000 1.148 366 Y CB -0.229 38.222 38.460 -0.015 0.000 0.981 366 Y HN 0.432 nan 8.280 nan 0.000 0.507 367 E N 0.220 120.509 120.200 0.149 0.000 2.085 367 E HA -0.261 4.088 4.350 -0.000 0.000 0.194 367 E C 2.028 178.597 176.600 -0.052 0.000 0.994 367 E CA 1.705 58.149 56.400 0.074 0.000 0.801 367 E CB -0.088 29.663 29.700 0.086 0.000 0.743 367 E HN 0.491 nan 8.360 nan 0.000 0.453 368 K N 0.032 120.383 120.400 -0.082 0.000 2.097 368 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 368 K C 2.289 178.782 176.600 -0.178 0.000 1.050 368 K CA 0.947 57.169 56.287 -0.108 0.000 0.938 368 K CB -0.025 32.421 32.500 -0.090 0.000 0.718 368 K HN 0.217 nan 8.250 nan 0.000 0.442 369 L N 0.789 121.840 121.223 -0.287 0.000 2.072 369 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 369 L C 1.819 178.513 176.870 -0.293 0.000 1.079 369 L CA 1.041 55.691 54.840 -0.317 0.000 0.752 369 L CB -0.044 41.761 42.059 -0.423 0.000 0.906 369 L HN 0.127 nan 8.230 nan 0.000 0.436 370 E N -0.764 119.207 120.200 -0.381 0.000 2.489 370 E HA 0.125 4.475 4.350 -0.000 0.000 0.204 370 E C 1.512 178.012 176.600 -0.166 0.000 1.006 370 E CA 0.736 56.930 56.400 -0.343 0.000 0.936 370 E CB 0.878 30.189 29.700 -0.649 0.000 1.002 370 E HN 0.416 nan 8.360 nan 0.000 0.488 371 G N 1.079 109.807 108.800 -0.120 0.000 2.205 371 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 371 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 371 G C 0.268 175.170 174.900 0.004 0.000 0.980 371 G CA 0.598 45.670 45.100 -0.047 0.000 0.632 371 G HN 0.295 nan 8.290 nan 0.000 0.533 372 V N 0.913 120.847 119.914 0.032 0.000 3.007 372 V HA 0.805 4.925 4.120 -0.000 0.000 0.311 372 V C -2.384 173.823 176.094 0.189 0.000 1.120 372 V CA -1.891 60.472 62.300 0.105 0.000 0.980 372 V CB 2.445 34.339 31.823 0.119 0.000 1.033 372 V HN 0.037 nan 8.190 nan 0.000 0.429 373 P HA 0.275 nan 4.420 nan 0.000 0.274 373 P C -0.792 176.570 177.300 0.103 0.000 1.237 373 P CA -0.429 62.759 63.100 0.147 0.000 0.793 373 P CB 0.352 32.101 31.700 0.081 0.000 0.977 374 L N 1.755 122.940 121.223 -0.064 0.000 2.506 374 L HA 0.058 4.398 4.340 -0.000 0.000 0.281 374 L C 1.262 178.043 176.870 -0.149 0.000 1.228 374 L CA 0.750 55.424 54.840 -0.277 0.000 0.850 374 L CB -0.887 40.916 42.059 -0.426 0.000 1.110 374 L HN 0.543 nan 8.230 nan 0.000 0.496 375 T N -0.092 114.385 114.554 -0.128 0.000 2.802 375 T HA 0.005 4.355 4.350 -0.000 0.000 0.305 375 T C 1.208 175.852 174.700 -0.092 0.000 1.053 375 T CA -0.120 61.923 62.100 -0.096 0.000 1.058 375 T CB 0.140 68.993 68.868 -0.025 0.000 0.988 375 T HN 0.394 nan 8.240 nan 0.000 0.539 376 F N 1.676 121.518 119.950 -0.180 0.000 2.134 376 F HA 0.034 4.561 4.527 0.000 0.000 0.299 376 F C 2.629 178.340 175.800 -0.150 0.000 1.097 376 F CA 1.644 59.557 58.000 -0.144 0.000 1.264 376 F CB -1.073 37.846 39.000 -0.135 0.000 1.001 376 F HN 0.782 nan 8.300 nan 0.000 0.479 377 A N 0.238 122.989 122.820 -0.115 0.000 1.917 377 A HA -0.155 4.164 4.320 -0.000 0.000 0.219 377 A C 2.532 179.918 177.584 -0.330 0.000 1.182 377 A CA 1.938 53.829 52.037 -0.243 0.000 0.633 377 A CB -1.829 17.098 19.000 -0.123 0.000 0.819 377 A HN 0.503 nan 8.150 nan 0.000 0.448 378 G N -0.458 108.189 108.800 -0.255 0.000 2.418 378 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 378 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 378 G C 1.661 176.386 174.900 -0.292 0.000 1.158 378 G CA 1.112 46.052 45.100 -0.267 0.000 0.771 378 G HN 0.607 nan 8.290 nan 0.000 0.545 379 K N -0.027 120.177 120.400 -0.326 0.000 2.057 379 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 379 K C 2.417 178.875 176.600 -0.238 0.000 1.049 379 K CA 0.980 57.113 56.287 -0.256 0.000 0.931 379 K CB -0.255 32.064 32.500 -0.300 0.000 0.714 379 K HN 0.333 nan 8.250 nan 0.000 0.440 380 I N 1.454 121.736 120.570 -0.481 0.000 2.163 380 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 380 I C 2.299 178.205 176.117 -0.353 0.000 1.085 380 I CA 1.097 62.136 61.300 -0.435 0.000 1.347 380 I CB -0.394 37.164 38.000 -0.736 0.000 1.044 380 I HN 0.212 nan 8.210 nan 0.000 0.408 381 N N 0.969 119.430 118.700 -0.398 0.000 2.084 381 N HA -0.171 4.568 4.740 -0.000 0.000 0.190 381 N C 1.952 177.377 175.510 -0.142 0.000 1.030 381 N CA 1.385 54.270 53.050 -0.275 0.000 0.849 381 N CB -0.045 38.315 38.487 -0.212 0.000 1.012 381 N HN 0.097 nan 8.380 nan 0.000 0.423 382 R N 0.094 120.525 120.500 -0.116 0.000 2.081 382 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 382 R C 1.968 178.217 176.300 -0.085 0.000 1.131 382 R CA 0.597 56.671 56.100 -0.044 0.000 0.960 382 R CB -1.176 29.132 30.300 0.013 0.000 0.856 382 R HN 0.298 nan 8.270 nan 0.000 0.436 383 L N 0.949 122.055 121.223 -0.195 0.000 2.046 383 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 383 L C 2.246 178.781 176.870 -0.557 0.000 1.077 383 L CA 2.008 56.456 54.840 -0.653 0.000 0.747 383 L CB -0.920 40.481 42.059 -1.097 0.000 0.896 383 L HN 0.149 nan 8.230 nan 0.000 0.432 384 A N -0.453 122.235 122.820 -0.221 0.000 1.902 384 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 384 A C 2.299 179.862 177.584 -0.034 0.000 1.181 384 A CA 2.099 54.160 52.037 0.040 0.000 0.623 384 A CB -0.853 18.327 19.000 0.300 0.000 0.818 384 A HN 0.488 nan 8.150 nan 0.000 0.443 385 I N -0.922 119.618 120.570 -0.050 0.000 2.226 385 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 385 I C 2.708 178.780 176.117 -0.074 0.000 1.100 385 I CA 1.765 63.046 61.300 -0.031 0.000 1.374 385 I CB -0.190 37.800 38.000 -0.018 0.000 1.057 385 I HN 0.488 nan 8.210 nan 0.000 0.413 386 M N 0.266 119.769 119.600 -0.161 0.000 2.117 386 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 386 M C 2.282 178.428 176.300 -0.256 0.000 1.065 386 M CA 1.807 56.988 55.300 -0.198 0.000 1.114 386 M CB 0.014 32.435 32.600 -0.298 0.000 1.361 386 M HN 0.034 nan 8.290 nan 0.000 0.408 387 V N 0.503 120.162 119.914 -0.425 0.000 2.343 387 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 387 V C 2.431 178.516 176.094 -0.016 0.000 1.051 387 V CA 2.326 64.449 62.300 -0.295 0.000 1.036 387 V CB -0.957 30.685 31.823 -0.301 0.000 0.654 387 V HN 0.566 nan 8.190 nan 0.000 0.451 388 R N 0.632 121.126 120.500 -0.010 0.000 2.096 388 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 388 R C 2.274 178.601 176.300 0.046 0.000 1.127 388 R CA 1.743 57.864 56.100 0.036 0.000 0.968 388 R CB -0.832 29.492 30.300 0.040 0.000 0.861 388 R HN 0.508 nan 8.270 nan 0.000 0.440 389 G N -0.122 108.702 108.800 0.040 0.000 2.479 389 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 389 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 389 G C 1.206 176.156 174.900 0.083 0.000 1.115 389 G CA 0.953 46.087 45.100 0.055 0.000 0.757 389 G HN 0.424 nan 8.290 nan 0.000 0.560 390 N N -0.437 118.339 118.700 0.128 0.000 2.336 390 N HA 0.085 4.825 4.740 -0.000 0.000 0.189 390 N C 1.802 177.368 175.510 0.093 0.000 1.113 390 N CA -0.184 52.949 53.050 0.138 0.000 0.858 390 N CB -0.032 38.612 38.487 0.262 0.000 0.970 390 N HN 0.160 nan 8.380 nan 0.000 0.471 391 L N 0.645 121.914 121.223 0.077 0.000 2.013 391 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 391 L C 2.036 178.931 176.870 0.041 0.000 1.073 391 L CA 2.083 56.958 54.840 0.058 0.000 0.753 391 L CB -1.185 40.903 42.059 0.048 0.000 0.890 391 L HN 0.191 nan 8.230 nan 0.000 0.432 392 A N -0.410 122.430 122.820 0.034 0.000 1.865 392 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 392 A C 2.473 180.068 177.584 0.019 0.000 1.191 392 A CA 2.419 54.470 52.037 0.023 0.000 0.623 392 A CB -1.392 17.620 19.000 0.020 0.000 0.826 392 A HN 0.628 nan 8.150 nan 0.000 0.444 393 A N -0.371 122.460 122.820 0.019 0.000 1.933 393 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 393 A C 2.495 180.083 177.584 0.008 0.000 1.175 393 A CA 2.198 54.239 52.037 0.008 0.000 0.628 393 A CB -1.004 17.995 19.000 -0.001 0.000 0.814 393 A HN 1.146 nan 8.150 nan 0.000 0.444 394 A N -0.734 122.099 122.820 0.022 0.000 1.933 394 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 394 A C 2.179 179.774 177.584 0.019 0.000 1.175 394 A CA 1.748 53.799 52.037 0.024 0.000 0.628 394 A CB -0.504 18.525 19.000 0.049 0.000 0.814 394 A HN 0.522 nan 8.150 nan 0.000 0.444 395 M N -0.494 119.118 119.600 0.019 0.000 2.460 395 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 395 M C 1.413 177.718 176.300 0.009 0.000 1.071 395 M CA 0.810 56.119 55.300 0.015 0.000 1.096 395 M CB 0.010 32.619 32.600 0.015 0.000 1.408 395 M HN 0.378 nan 8.290 nan 0.000 0.463 396 Q N -0.709 119.094 119.800 0.006 0.000 2.360 396 Q HA 0.189 4.529 4.340 -0.000 0.000 0.202 396 Q C 1.235 177.235 176.000 -0.001 0.000 0.915 396 Q CA 0.802 56.606 55.803 0.002 0.000 0.943 396 Q CB 0.931 29.669 28.738 -0.000 0.000 1.064 396 Q HN 0.688 nan 8.270 nan 0.000 0.511 397 G N 0.904 109.704 108.800 0.000 0.000 2.179 397 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 397 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 397 G C 0.279 175.173 174.900 -0.009 0.000 0.990 397 G CA -0.350 44.749 45.100 -0.002 0.000 0.646 397 G HN 0.315 nan 8.290 nan 0.000 0.517 398 L N 1.384 122.598 121.223 -0.015 0.000 2.648 398 L HA 0.524 4.864 4.340 -0.000 0.000 0.238 398 L C 0.447 177.296 176.870 -0.035 0.000 1.316 398 L CA -0.474 54.345 54.840 -0.034 0.000 1.241 398 L CB 0.202 42.232 42.059 -0.047 0.000 1.499 398 L HN 0.254 nan 8.230 nan 0.000 0.411 399 L N 1.756 122.970 121.223 -0.015 0.000 2.289 399 L HA 0.818 5.157 4.340 -0.000 0.000 0.285 399 L C -0.170 176.706 176.870 0.010 0.000 1.049 399 L CA 0.069 54.916 54.840 0.012 0.000 0.804 399 L CB 1.347 43.422 42.059 0.027 0.000 1.195 399 L HN 0.281 nan 8.230 nan 0.000 0.428 400 A N 5.995 128.843 122.820 0.047 0.000 2.455 400 A HA 0.778 5.098 4.320 -0.000 0.000 0.300 400 A C -1.657 176.059 177.584 0.220 0.000 1.040 400 A CA -0.542 51.542 52.037 0.079 0.000 0.697 400 A CB 1.225 20.192 19.000 -0.055 0.000 1.265 400 A HN 0.685 nan 8.150 nan 0.000 0.407 401 L N 2.990 124.318 121.223 0.174 0.000 2.349 401 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 401 L C -2.552 174.404 176.870 0.143 0.000 0.996 401 L CA -2.001 52.938 54.840 0.165 0.000 0.825 401 L CB 2.671 44.811 42.059 0.135 0.000 1.243 401 L HN 0.453 nan 8.230 nan 0.000 0.412 402 P HA 0.382 nan 4.420 nan 0.000 0.284 402 P C -1.229 176.161 177.300 0.151 0.000 1.258 402 P CA -0.636 62.471 63.100 0.012 0.000 0.824 402 P CB 1.577 33.081 31.700 -0.326 0.000 1.038 403 L N 2.583 123.897 121.223 0.152 0.000 2.362 403 L HA 0.583 4.922 4.340 -0.000 0.000 0.275 403 L C -1.364 175.631 176.870 0.208 0.000 0.998 403 L CA -0.833 54.139 54.840 0.221 0.000 0.820 403 L CB 1.407 43.561 42.059 0.159 0.000 1.270 403 L HN 0.167 nan 8.230 nan 0.000 0.415 404 L N 5.098 126.501 121.223 0.301 0.000 2.313 404 L HA 0.918 5.258 4.340 -0.000 0.000 0.283 404 L C -0.684 176.352 176.870 0.277 0.000 1.013 404 L CA -0.072 54.934 54.840 0.276 0.000 0.816 404 L CB 1.435 43.699 42.059 0.342 0.000 1.236 404 L HN 0.760 nan 8.230 nan 0.000 0.419 405 A N 3.286 126.261 122.820 0.260 0.000 2.355 405 A HA 0.969 5.289 4.320 -0.000 0.000 0.317 405 A C -0.293 177.464 177.584 0.289 0.000 1.094 405 A CA 0.122 52.304 52.037 0.242 0.000 0.764 405 A CB 1.395 20.507 19.000 0.187 0.000 1.230 405 A HN 0.986 nan 8.150 nan 0.000 0.448 406 G N -0.681 108.259 108.800 0.233 0.000 2.649 406 G HA2 0.524 4.484 3.960 -0.000 0.000 0.290 406 G HA3 0.524 4.484 3.960 -0.000 0.000 0.290 406 G C -2.127 172.788 174.900 0.026 0.000 1.426 406 G CA -0.416 44.816 45.100 0.219 0.000 0.794 406 G HN 0.958 nan 8.290 nan 0.000 0.483 407 Y N 1.014 121.290 120.300 -0.040 0.000 2.326 407 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 407 Y C -0.853 174.902 175.900 -0.242 0.000 0.962 407 Y CA -0.928 57.105 58.100 -0.112 0.000 1.167 407 Y CB 2.014 40.526 38.460 0.086 0.000 1.148 407 Y HN 0.459 nan 8.280 nan 0.000 0.463 408 D N 6.774 126.761 120.400 -0.687 0.000 2.365 408 D HA 0.072 4.712 4.640 -0.000 0.000 0.237 408 D C 1.293 177.311 176.300 -0.470 0.000 1.190 408 D CA -0.109 53.569 54.000 -0.537 0.000 0.867 408 D CB 0.451 40.935 40.800 -0.527 0.000 1.050 408 D HN 0.720 nan 8.370 nan 0.000 0.491 409 I N 1.280 121.650 120.570 -0.333 0.000 2.614 409 I HA -0.147 4.023 4.170 -0.000 0.000 0.258 409 I C 0.649 176.809 176.117 0.071 0.000 1.189 409 I CA 0.845 62.054 61.300 -0.152 0.000 1.462 409 I CB -0.272 37.579 38.000 -0.248 0.000 1.092 409 I HN 0.225 nan 8.210 nan 0.000 0.442 410 H N 1.783 120.763 119.070 -0.150 0.000 2.539 410 H HA 0.484 5.040 4.556 -0.000 0.000 0.269 410 H C 1.151 176.412 175.328 -0.112 0.000 0.980 410 H CA -0.463 55.526 56.048 -0.099 0.000 1.152 410 H CB -0.375 29.349 29.762 -0.063 0.000 1.407 410 H HN 0.431 nan 8.280 nan 0.000 0.564 411 A N 0.237 123.020 122.820 -0.062 0.000 2.445 411 A HA 0.210 4.530 4.320 -0.000 0.000 0.242 411 A C 1.427 178.964 177.584 -0.078 0.000 1.075 411 A CA 0.222 52.192 52.037 -0.111 0.000 0.777 411 A CB 0.452 19.312 19.000 -0.233 0.000 1.013 411 A HN 0.347 nan 8.150 nan 0.000 0.493 412 S N 0.300 115.962 115.700 -0.062 0.000 2.348 412 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 412 S C 0.752 175.325 174.600 -0.046 0.000 1.033 412 S CA 1.597 59.771 58.200 -0.044 0.000 1.010 412 S CB -0.204 62.975 63.200 -0.035 0.000 0.891 412 S HN 0.884 nan 8.310 nan 0.000 0.442 413 D N 1.453 121.817 120.400 -0.060 0.000 2.443 413 D HA 0.315 4.955 4.640 -0.000 0.000 0.221 413 D C -2.166 174.091 176.300 -0.072 0.000 1.097 413 D CA -2.610 51.360 54.000 -0.050 0.000 0.865 413 D CB 1.350 42.125 40.800 -0.041 0.000 1.034 413 D HN -0.081 nan 8.370 nan 0.000 0.511 414 P HA -0.139 nan 4.420 nan 0.000 0.221 414 P C 1.271 178.583 177.300 0.020 0.000 1.145 414 P CA 0.764 63.864 63.100 0.001 0.000 0.795 414 P CB 0.346 32.100 31.700 0.089 0.000 0.775 415 Q N -0.395 119.407 119.800 0.003 0.000 2.170 415 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 415 Q C 1.470 177.448 176.000 -0.036 0.000 0.976 415 Q CA 1.768 57.574 55.803 0.004 0.000 0.858 415 Q CB -0.584 28.158 28.738 0.006 0.000 0.907 415 Q HN 0.359 nan 8.270 nan 0.000 0.433 416 S N -1.791 113.865 115.700 -0.073 0.000 2.651 416 S HA 0.503 4.973 4.470 -0.000 0.000 0.246 416 S C 1.029 175.515 174.600 -0.190 0.000 1.039 416 S CA 0.126 58.267 58.200 -0.100 0.000 1.013 416 S CB 0.823 63.984 63.200 -0.065 0.000 0.861 416 S HN 0.216 nan 8.310 nan 0.000 0.485 417 A N 1.148 123.786 122.820 -0.304 0.000 2.238 417 A HA 0.540 4.859 4.320 -0.000 0.000 0.208 417 A C 1.333 178.551 177.584 -0.611 0.000 1.177 417 A CA 0.237 51.934 52.037 -0.566 0.000 0.804 417 A CB -0.821 17.596 19.000 -0.972 0.000 0.823 417 A HN 0.692 nan 8.150 nan 0.000 0.482 418 G N 0.087 108.684 108.800 -0.339 0.000 2.432 418 G HA2 0.441 4.401 3.960 -0.000 0.000 0.239 418 G HA3 0.441 4.401 3.960 -0.000 0.000 0.239 418 G C -0.130 174.633 174.900 -0.228 0.000 1.291 418 G CA -0.347 44.632 45.100 -0.201 0.000 0.863 418 G HN 0.254 nan 8.290 nan 0.000 0.560 419 R N 1.034 121.404 120.500 -0.216 0.000 2.621 419 R HA 0.457 4.796 4.340 -0.000 0.000 0.284 419 R C -1.000 175.310 176.300 0.016 0.000 0.998 419 R CA -0.708 55.273 56.100 -0.198 0.000 0.895 419 R CB 2.169 32.092 30.300 -0.628 0.000 1.195 419 R HN 0.480 nan 8.270 nan 0.000 0.450 420 I N 2.197 122.806 120.570 0.065 0.000 2.466 420 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 420 I C -0.586 175.599 176.117 0.114 0.000 1.026 420 I CA -1.060 60.307 61.300 0.111 0.000 1.078 420 I CB 2.419 40.459 38.000 0.067 0.000 1.249 420 I HN 0.089 nan 8.210 nan 0.000 0.429 421 V N 4.449 124.449 119.914 0.142 0.000 2.638 421 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 421 V C -0.075 175.989 176.094 -0.050 0.000 1.052 421 V CA -0.583 61.727 62.300 0.017 0.000 0.885 421 V CB 1.974 33.787 31.823 -0.017 0.000 0.999 421 V HN 0.853 nan 8.190 nan 0.000 0.424 422 S N 3.552 119.137 115.700 -0.192 0.000 2.638 422 S HA 0.906 5.376 4.470 -0.000 0.000 0.298 422 S C -1.044 173.319 174.600 -0.395 0.000 1.111 422 S CA -0.602 57.537 58.200 -0.102 0.000 1.027 422 S CB 1.698 64.887 63.200 -0.018 0.000 1.064 422 S HN 0.377 nan 8.310 nan 0.000 0.525 423 F N 0.402 120.380 119.950 0.047 0.000 2.578 423 F HA 0.464 4.991 4.527 0.000 0.000 0.311 423 F C -0.241 175.576 175.800 0.028 0.000 1.094 423 F CA -0.847 57.181 58.000 0.046 0.000 0.923 423 F CB 1.916 40.916 39.000 0.000 0.000 1.230 423 F HN 0.771 nan 8.300 nan 0.000 0.450 424 D N 0.899 121.410 120.400 0.185 0.000 2.440 424 D HA 0.532 5.172 4.640 -0.000 0.000 0.258 424 D C 0.695 177.068 176.300 0.120 0.000 1.092 424 D CA -0.655 53.413 54.000 0.113 0.000 1.016 424 D CB 1.177 42.005 40.800 0.047 0.000 1.141 424 D HN 0.529 nan 8.370 nan 0.000 0.552 425 A N -0.210 122.662 122.820 0.087 0.000 2.121 425 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 425 A C 1.873 179.502 177.584 0.076 0.000 1.154 425 A CA 1.483 53.571 52.037 0.086 0.000 0.679 425 A CB -0.989 18.052 19.000 0.068 0.000 0.795 425 A HN 0.672 nan 8.150 nan 0.000 0.458 426 A N -2.056 120.802 122.820 0.064 0.000 2.345 426 A HA 0.456 4.776 4.320 -0.000 0.000 0.225 426 A C 1.606 179.232 177.584 0.070 0.000 1.243 426 A CA 1.018 53.087 52.037 0.054 0.000 0.875 426 A CB -0.643 18.377 19.000 0.032 0.000 0.929 426 A HN 1.745 nan 8.150 nan 0.000 0.502 427 G N -1.526 107.337 108.800 0.105 0.000 2.176 427 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.232 427 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.232 427 G C 0.722 175.761 174.900 0.232 0.000 0.986 427 G CA 0.098 45.294 45.100 0.160 0.000 0.643 427 G HN 1.405 nan 8.290 nan 0.000 0.522 428 G N 0.442 109.314 108.800 0.121 0.000 2.432 428 G HA2 0.461 4.421 3.960 -0.000 0.000 0.239 428 G HA3 0.461 4.421 3.960 -0.000 0.000 0.239 428 G C 0.487 175.415 174.900 0.047 0.000 1.291 428 G CA 0.404 45.502 45.100 -0.003 0.000 0.863 428 G HN 1.091 nan 8.290 nan 0.000 0.560 429 W N 1.224 122.428 121.300 -0.160 0.000 2.950 429 W HA 0.652 5.311 4.660 -0.000 0.000 0.340 429 W C -1.318 175.007 176.519 -0.323 0.000 1.139 429 W CA -1.553 55.535 57.345 -0.429 0.000 1.188 429 W CB 1.529 30.662 29.460 -0.546 0.000 1.426 429 W HN 0.489 nan 8.180 nan 0.000 0.531 430 N N 1.439 120.078 118.700 -0.103 0.000 2.454 430 N HA 0.397 5.137 4.740 -0.000 0.000 0.291 430 N C -1.651 173.877 175.510 0.029 0.000 1.079 430 N CA -0.494 52.514 53.050 -0.071 0.000 0.893 430 N CB 1.843 40.244 38.487 -0.143 0.000 1.512 430 N HN 0.450 nan 8.380 nan 0.000 0.497 431 I N 1.919 122.574 120.570 0.142 0.000 2.379 431 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 431 I C 0.516 176.647 176.117 0.024 0.000 1.063 431 I CA -0.365 61.002 61.300 0.112 0.000 1.351 431 I CB 0.579 38.684 38.000 0.174 0.000 1.410 431 I HN 0.551 nan 8.210 nan 0.000 0.505 432 E N 6.047 126.243 120.200 -0.007 0.000 2.376 432 E HA 0.010 4.360 4.350 -0.000 0.000 0.266 432 E C 0.144 176.705 176.600 -0.064 0.000 1.009 432 E CA 0.565 56.930 56.400 -0.058 0.000 0.902 432 E CB 0.641 30.295 29.700 -0.077 0.000 0.972 432 E HN 0.526 nan 8.360 nan 0.000 0.439 433 E N 3.153 123.301 120.200 -0.088 0.000 2.526 433 E HA 0.073 4.423 4.350 -0.000 0.000 0.208 433 E C 0.185 176.725 176.600 -0.099 0.000 0.997 433 E CA 0.042 56.398 56.400 -0.073 0.000 0.961 433 E CB 0.521 30.189 29.700 -0.053 0.000 1.030 433 E HN 0.567 nan 8.360 nan 0.000 0.483 434 E N -0.068 120.021 120.200 -0.185 0.000 2.481 434 E HA 0.105 4.455 4.350 -0.000 0.000 0.198 434 E C 0.968 177.345 176.600 -0.372 0.000 1.027 434 E CA 0.320 56.566 56.400 -0.256 0.000 0.900 434 E CB 0.979 30.467 29.700 -0.353 0.000 0.993 434 E HN 0.335 nan 8.360 nan 0.000 0.482 435 G N 1.266 109.890 108.800 -0.294 0.000 2.232 435 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 435 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 435 G C -0.113 174.603 174.900 -0.307 0.000 0.996 435 G CA 0.348 45.291 45.100 -0.261 0.000 0.626 435 G HN 0.309 nan 8.290 nan 0.000 0.509 436 Y N -1.616 118.481 120.300 -0.337 0.000 2.689 436 Y HA 0.870 5.420 4.550 -0.000 0.000 0.333 436 Y C -0.722 175.109 175.900 -0.114 0.000 1.208 436 Y CA -1.121 56.846 58.100 -0.222 0.000 1.055 436 Y CB 0.990 39.265 38.460 -0.309 0.000 1.304 436 Y HN 0.492 nan 8.280 nan 0.000 0.455 437 Q N 1.383 121.291 119.800 0.180 0.000 2.633 437 Q HA 0.879 5.218 4.340 -0.000 0.000 0.289 437 Q C -2.098 173.991 176.000 0.148 0.000 0.940 437 Q CA -0.120 55.752 55.803 0.114 0.000 0.785 437 Q CB 2.502 31.259 28.738 0.032 0.000 1.467 437 Q HN 1.446 nan 8.270 nan 0.000 0.401 438 A N 0.625 123.512 122.820 0.113 0.000 2.594 438 A HA 0.840 5.160 4.320 -0.000 0.000 0.295 438 A C -1.741 175.890 177.584 0.078 0.000 1.071 438 A CA -0.193 51.904 52.037 0.099 0.000 0.685 438 A CB 1.778 20.837 19.000 0.099 0.000 1.285 438 A HN 0.814 nan 8.150 nan 0.000 0.405 439 V N 0.392 120.353 119.914 0.078 0.000 3.007 439 V HA 0.931 5.051 4.120 -0.000 0.000 0.311 439 V C 0.297 176.430 176.094 0.064 0.000 1.120 439 V CA 1.086 63.428 62.300 0.070 0.000 0.980 439 V CB 1.894 33.770 31.823 0.088 0.000 1.033 439 V HN 2.901 nan 8.190 nan 0.000 0.429 440 G N 3.087 111.920 108.800 0.054 0.000 2.462 440 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.685 440 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.685 440 G C 0.585 175.513 174.900 0.046 0.000 1.295 440 G CA 0.383 45.514 45.100 0.051 0.000 0.941 440 G HN 2.034 nan 8.290 nan 0.000 0.554 441 S N -1.289 114.442 115.700 0.051 0.000 2.465 441 S HA 0.154 4.624 4.470 -0.000 0.000 0.241 441 S C 1.960 176.619 174.600 0.098 0.000 1.000 441 S CA 1.959 60.194 58.200 0.059 0.000 0.964 441 S CB 0.041 63.277 63.200 0.060 0.000 0.763 441 S HN 2.174 nan 8.310 nan 0.000 0.512 442 G N 0.879 109.750 108.800 0.119 0.000 3.453 442 G HA2 0.280 4.240 3.960 -0.000 0.000 0.263 442 G HA3 0.280 4.240 3.960 -0.000 0.000 0.263 442 G C 1.125 176.113 174.900 0.148 0.000 1.060 442 G CA 0.291 45.526 45.100 0.225 0.000 0.793 442 G HN 0.607 nan 8.290 nan 0.000 0.532 443 S N 0.319 116.051 115.700 0.055 0.000 2.419 443 S HA 0.004 4.474 4.470 -0.000 0.000 0.233 443 S C 2.155 176.751 174.600 -0.007 0.000 1.016 443 S CA 0.329 58.551 58.200 0.038 0.000 0.974 443 S CB -0.246 62.974 63.200 0.033 0.000 0.786 443 S HN 0.243 nan 8.310 nan 0.000 0.492 444 L N -0.620 120.523 121.223 -0.132 0.000 2.056 444 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 444 L C 2.374 179.127 176.870 -0.195 0.000 1.078 444 L CA 1.394 56.096 54.840 -0.230 0.000 0.749 444 L CB -0.686 41.120 42.059 -0.420 0.000 0.901 444 L HN 0.290 nan 8.230 nan 0.000 0.433 445 F N 0.191 120.155 119.950 0.024 0.000 2.206 445 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 445 F C 2.643 178.453 175.800 0.016 0.000 1.090 445 F CA 0.955 58.966 58.000 0.018 0.000 1.323 445 F CB -0.996 38.010 39.000 0.010 0.000 1.028 445 F HN -0.015 nan 8.300 nan 0.000 0.492 446 A N -0.071 122.862 122.820 0.188 0.000 1.930 446 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 446 A C 2.221 179.828 177.584 0.039 0.000 1.175 446 A CA 1.433 53.533 52.037 0.106 0.000 0.627 446 A CB -0.551 18.507 19.000 0.096 0.000 0.815 446 A HN 0.301 nan 8.150 nan 0.000 0.443 447 K N -0.321 120.113 120.400 0.058 0.000 2.217 447 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 447 K C 2.157 178.786 176.600 0.049 0.000 1.051 447 K CA 1.114 57.450 56.287 0.080 0.000 0.952 447 K CB -0.041 32.563 32.500 0.173 0.000 0.736 447 K HN 0.398 nan 8.250 nan 0.000 0.453 448 S N 0.225 115.958 115.700 0.054 0.000 2.406 448 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 448 S C 1.923 176.546 174.600 0.038 0.000 1.020 448 S CA 1.025 59.260 58.200 0.059 0.000 0.965 448 S CB -0.015 63.233 63.200 0.079 0.000 0.798 448 S HN 0.280 nan 8.310 nan 0.000 0.488 449 S N 1.326 117.044 115.700 0.031 0.000 2.357 449 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 449 S C 1.922 176.482 174.600 -0.067 0.000 1.031 449 S CA 0.905 59.112 58.200 0.012 0.000 0.982 449 S CB -0.295 62.931 63.200 0.043 0.000 0.853 449 S HN 0.422 nan 8.310 nan 0.000 0.458 450 M N 1.025 120.508 119.600 -0.196 0.000 2.213 450 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 450 M C 2.312 178.364 176.300 -0.413 0.000 1.062 450 M CA 1.390 56.433 55.300 -0.428 0.000 1.105 450 M CB -0.362 31.698 32.600 -0.899 0.000 1.385 450 M HN 0.314 nan 8.290 nan 0.000 0.417 451 K N 0.486 120.733 120.400 -0.256 0.000 2.113 451 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 451 K C 1.766 178.406 176.600 0.066 0.000 1.047 451 K CA 1.268 57.579 56.287 0.040 0.000 0.928 451 K CB 0.173 32.744 32.500 0.119 0.000 0.716 451 K HN 0.147 nan 8.250 nan 0.000 0.446 452 K N 0.057 120.472 120.400 0.026 0.000 2.262 452 K HA 0.054 4.374 4.320 -0.000 0.000 0.200 452 K C 1.895 178.519 176.600 0.040 0.000 1.049 452 K CA 0.569 56.881 56.287 0.041 0.000 0.979 452 K CB 0.301 32.821 32.500 0.033 0.000 0.773 452 K HN 0.239 nan 8.250 nan 0.000 0.474 453 L N -0.619 120.620 121.223 0.026 0.000 2.513 453 L HA 0.053 4.393 4.340 -0.000 0.000 0.222 453 L C 2.014 178.923 176.870 0.065 0.000 1.096 453 L CA 0.123 54.980 54.840 0.029 0.000 0.857 453 L CB -0.218 41.847 42.059 0.010 0.000 1.026 453 L HN 0.002 nan 8.230 nan 0.000 0.469 454 Y N 1.580 121.853 120.300 -0.044 0.000 2.333 454 Y HA -0.239 4.311 4.550 -0.000 0.000 0.290 454 Y C 2.751 178.679 175.900 0.046 0.000 1.144 454 Y CA 1.120 59.222 58.100 0.003 0.000 1.228 454 Y CB -0.173 38.321 38.460 0.057 0.000 0.985 454 Y HN 0.248 nan 8.280 nan 0.000 0.542 455 S N -0.844 114.847 115.700 -0.014 0.000 2.474 455 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 455 S C 1.522 176.059 174.600 -0.106 0.000 0.997 455 S CA 1.176 59.331 58.200 -0.077 0.000 0.949 455 S CB -0.452 62.750 63.200 0.003 0.000 0.766 455 S HN 0.671 nan 8.310 nan 0.000 0.517 456 Q N 0.640 120.388 119.800 -0.087 0.000 2.451 456 Q HA 0.219 4.558 4.340 -0.000 0.000 0.206 456 Q C -0.379 175.563 176.000 -0.097 0.000 0.947 456 Q CA 0.064 55.825 55.803 -0.071 0.000 0.937 456 Q CB 0.196 28.910 28.738 -0.040 0.000 1.025 456 Q HN 0.405 nan 8.270 nan 0.000 0.511 457 V N 1.872 121.682 119.914 -0.174 0.000 2.427 457 V HA 0.044 4.163 4.120 -0.000 0.000 0.268 457 V C 1.012 177.034 176.094 -0.121 0.000 1.046 457 V CA 0.745 62.955 62.300 -0.151 0.000 0.970 457 V CB 0.926 32.626 31.823 -0.205 0.000 1.001 457 V HN 0.357 nan 8.190 nan 0.000 0.476 458 T N -0.837 113.687 114.554 -0.049 0.000 3.009 458 T HA 0.265 4.615 4.350 -0.000 0.000 0.267 458 T C 0.005 174.729 174.700 0.039 0.000 0.942 458 T CA 0.263 62.355 62.100 -0.012 0.000 0.883 458 T CB 0.346 69.200 68.868 -0.023 0.000 1.192 458 T HN 0.695 nan 8.240 nan 0.000 0.524 459 D N -0.831 119.577 120.400 0.015 0.000 2.713 459 D HA 0.412 5.052 4.640 -0.000 0.000 0.306 459 D C 1.302 177.397 176.300 -0.342 0.000 1.299 459 D CA -0.196 53.803 54.000 -0.002 0.000 0.823 459 D CB 0.583 41.367 40.800 -0.026 0.000 1.353 459 D HN -0.023 nan 8.370 nan 0.000 0.447 460 G N -0.498 107.894 108.800 -0.679 0.000 2.442 460 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 460 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 460 G C 0.963 175.535 174.900 -0.548 0.000 1.141 460 G CA 1.100 45.456 45.100 -1.239 0.000 0.763 460 G HN 0.565 nan 8.290 nan 0.000 0.554 461 D N 0.670 120.891 120.400 -0.297 0.000 2.084 461 D HA -0.122 4.517 4.640 -0.000 0.000 0.196 461 D C 2.994 179.207 176.300 -0.145 0.000 0.985 461 D CA 1.628 55.522 54.000 -0.176 0.000 0.826 461 D CB -0.125 40.606 40.800 -0.115 0.000 0.978 461 D HN 0.413 nan 8.370 nan 0.000 0.456 462 S N -0.326 115.294 115.700 -0.133 0.000 2.402 462 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 462 S C 2.235 176.791 174.600 -0.073 0.000 1.021 462 S CA 1.234 59.381 58.200 -0.087 0.000 0.974 462 S CB -0.723 62.435 63.200 -0.070 0.000 0.800 462 S HN 0.239 nan 8.310 nan 0.000 0.484 463 G N 2.129 110.860 108.800 -0.115 0.000 2.421 463 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 463 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 463 G C 1.365 176.257 174.900 -0.013 0.000 1.171 463 G CA 1.030 46.112 45.100 -0.029 0.000 0.775 463 G HN 0.472 nan 8.290 nan 0.000 0.543 464 L N 0.550 121.723 121.223 -0.084 0.000 2.046 464 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 464 L C 2.690 179.548 176.870 -0.020 0.000 1.077 464 L CA 2.071 56.886 54.840 -0.042 0.000 0.747 464 L CB -0.506 41.508 42.059 -0.075 0.000 0.896 464 L HN 0.214 nan 8.230 nan 0.000 0.432 465 R N -0.984 119.494 120.500 -0.036 0.000 2.081 465 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 465 R C 2.062 178.358 176.300 -0.006 0.000 1.131 465 R CA 1.790 57.874 56.100 -0.028 0.000 0.960 465 R CB -0.266 30.009 30.300 -0.042 0.000 0.856 465 R HN 0.367 nan 8.270 nan 0.000 0.436 466 V N 1.091 121.009 119.914 0.007 0.000 2.343 466 V HA -0.211 3.908 4.120 -0.000 0.000 0.247 466 V C 2.515 178.633 176.094 0.040 0.000 1.051 466 V CA 1.851 64.167 62.300 0.027 0.000 1.036 466 V CB -0.659 31.197 31.823 0.056 0.000 0.654 466 V HN 0.502 nan 8.190 nan 0.000 0.451 467 A N -0.202 122.651 122.820 0.054 0.000 1.877 467 A HA -0.152 4.167 4.320 -0.000 0.000 0.216 467 A C 2.375 179.997 177.584 0.064 0.000 1.186 467 A CA 2.058 54.134 52.037 0.065 0.000 0.620 467 A CB -0.667 18.380 19.000 0.078 0.000 0.822 467 A HN 0.335 nan 8.150 nan 0.000 0.443 468 V N -0.047 119.901 119.914 0.056 0.000 2.427 468 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 468 V C 2.480 178.634 176.094 0.100 0.000 1.051 468 V CA 2.250 64.595 62.300 0.075 0.000 1.048 468 V CB -0.675 31.180 31.823 0.053 0.000 0.666 468 V HN 0.775 nan 8.190 nan 0.000 0.456 469 E N 0.233 120.471 120.200 0.063 0.000 2.106 469 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 469 E C 2.220 178.894 176.600 0.123 0.000 0.984 469 E CA 1.164 57.609 56.400 0.075 0.000 0.806 469 E CB -0.194 29.512 29.700 0.011 0.000 0.750 469 E HN 0.576 nan 8.360 nan 0.000 0.458 470 A N 0.662 123.532 122.820 0.083 0.000 1.898 470 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 470 A C 2.030 179.676 177.584 0.102 0.000 1.181 470 A CA 0.883 52.965 52.037 0.075 0.000 0.620 470 A CB -0.478 18.541 19.000 0.031 0.000 0.819 470 A HN 0.291 nan 8.150 nan 0.000 0.442 471 L N -1.731 119.557 121.223 0.107 0.000 2.046 471 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 471 L C 2.309 179.243 176.870 0.106 0.000 1.077 471 L CA 1.870 56.770 54.840 0.101 0.000 0.747 471 L CB -1.395 40.724 42.059 0.100 0.000 0.896 471 L HN 0.604 nan 8.230 nan 0.000 0.432 472 Y N 0.461 120.778 120.300 0.027 0.000 2.145 472 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 472 Y C 2.421 178.320 175.900 -0.002 0.000 1.145 472 Y CA 1.953 60.062 58.100 0.015 0.000 1.148 472 Y CB -0.062 38.409 38.460 0.018 0.000 0.981 472 Y HN 0.263 nan 8.280 nan 0.000 0.507 473 D N -0.160 120.336 120.400 0.161 0.000 2.144 473 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 473 D C 2.252 178.534 176.300 -0.031 0.000 0.978 473 D CA 1.290 55.329 54.000 0.064 0.000 0.833 473 D CB -0.422 40.444 40.800 0.111 0.000 0.961 473 D HN 0.488 nan 8.370 nan 0.000 0.470 474 A N 1.234 124.074 122.820 0.033 0.000 1.877 474 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 474 A C 2.337 179.881 177.584 -0.067 0.000 1.186 474 A CA 2.282 54.354 52.037 0.059 0.000 0.620 474 A CB -0.681 18.385 19.000 0.110 0.000 0.822 474 A HN 0.241 nan 8.150 nan 0.000 0.443 475 A N -0.511 122.240 122.820 -0.115 0.000 1.969 475 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 475 A C 1.834 179.268 177.584 -0.250 0.000 1.169 475 A CA 2.024 53.958 52.037 -0.172 0.000 0.635 475 A CB -0.580 18.299 19.000 -0.200 0.000 0.810 475 A HN 0.489 nan 8.150 nan 0.000 0.445 476 D N -0.278 119.931 120.400 -0.319 0.000 2.178 476 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 476 D C 0.889 177.006 176.300 -0.305 0.000 0.974 476 D CA 1.357 55.170 54.000 -0.313 0.000 0.841 476 D CB -0.029 40.605 40.800 -0.276 0.000 0.953 476 D HN 0.402 nan 8.370 nan 0.000 0.478 477 D N -0.922 119.216 120.400 -0.437 0.000 2.417 477 D HA 0.045 4.685 4.640 -0.000 0.000 0.207 477 D C -0.351 175.607 176.300 -0.569 0.000 1.075 477 D CA 0.086 53.665 54.000 -0.701 0.000 0.851 477 D CB 0.528 40.429 40.800 -1.499 0.000 0.976 477 D HN 0.185 nan 8.370 nan 0.000 0.505 478 D N -0.051 120.169 120.400 -0.300 0.000 2.471 478 D HA 0.080 4.720 4.640 -0.000 0.000 0.245 478 D C 1.135 177.402 176.300 -0.055 0.000 1.116 478 D CA -0.439 53.524 54.000 -0.062 0.000 0.853 478 D CB 1.480 42.352 40.800 0.119 0.000 1.123 478 D HN -0.193 nan 8.370 nan 0.000 0.540 479 S N 2.497 118.174 115.700 -0.039 0.000 2.474 479 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 479 S C 1.719 176.305 174.600 -0.023 0.000 0.997 479 S CA 0.602 58.777 58.200 -0.041 0.000 0.949 479 S CB -0.070 63.111 63.200 -0.032 0.000 0.766 479 S HN 0.439 nan 8.310 nan 0.000 0.517 480 A N 0.649 123.468 122.820 -0.001 0.000 2.251 480 A HA 0.352 4.672 4.320 -0.000 0.000 0.209 480 A C 0.851 178.437 177.584 0.004 0.000 1.187 480 A CA 0.197 52.237 52.037 0.006 0.000 0.823 480 A CB -0.218 18.795 19.000 0.021 0.000 0.846 480 A HN 0.442 nan 8.150 nan 0.000 0.486 481 T N 0.216 114.767 114.554 -0.004 0.000 2.823 481 T HA 0.539 4.888 4.350 -0.000 0.000 0.279 481 T C 0.250 174.927 174.700 -0.039 0.000 0.998 481 T CA -0.036 62.059 62.100 -0.008 0.000 0.994 481 T CB 1.601 70.476 68.868 0.011 0.000 0.960 481 T HN 0.306 nan 8.240 nan 0.000 0.448 482 G N 1.327 110.106 108.800 -0.036 0.000 2.338 482 G HA2 0.565 4.525 3.960 -0.000 0.000 0.298 482 G HA3 0.565 4.525 3.960 -0.000 0.000 0.298 482 G C 0.373 175.233 174.900 -0.067 0.000 1.140 482 G CA -0.599 44.468 45.100 -0.056 0.000 0.860 482 G HN 0.866 nan 8.290 nan 0.000 0.470 483 G N 1.378 110.116 108.800 -0.104 0.000 2.547 483 G HA2 0.571 4.531 3.960 -0.000 0.000 0.291 483 G HA3 0.571 4.531 3.960 -0.000 0.000 0.291 483 G C -2.405 172.453 174.900 -0.070 0.000 1.211 483 G CA -1.100 43.933 45.100 -0.112 0.000 0.950 483 G HN 0.523 nan 8.290 nan 0.000 0.504 484 P HA 0.101 nan 4.420 nan 0.000 0.264 484 P C -0.797 176.373 177.300 -0.217 0.000 1.193 484 P CA 0.099 63.147 63.100 -0.087 0.000 0.763 484 P CB 0.724 32.525 31.700 0.169 0.000 0.810 485 D N 3.433 123.575 120.400 -0.431 0.000 2.467 485 D HA 0.098 4.738 4.640 -0.000 0.000 0.220 485 D C 0.625 176.701 176.300 -0.373 0.000 1.103 485 D CA -0.339 53.472 54.000 -0.314 0.000 0.886 485 D CB 0.506 41.159 40.800 -0.245 0.000 1.025 485 D HN -0.016 nan 8.370 nan 0.000 0.514 486 L N 3.787 124.901 121.223 -0.183 0.000 2.217 486 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 486 L C 2.350 179.199 176.870 -0.035 0.000 1.107 486 L CA 0.724 55.527 54.840 -0.061 0.000 0.783 486 L CB -0.430 41.652 42.059 0.040 0.000 0.919 486 L HN 0.336 nan 8.230 nan 0.000 0.442 487 V N -0.606 119.277 119.914 -0.052 0.000 2.307 487 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 487 V C 2.503 178.576 176.094 -0.035 0.000 1.045 487 V CA 1.620 63.902 62.300 -0.031 0.000 1.024 487 V CB -0.444 31.360 31.823 -0.031 0.000 0.651 487 V HN 0.393 nan 8.190 nan 0.000 0.449 488 R N -0.203 120.257 120.500 -0.068 0.000 2.246 488 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 488 R C 1.444 177.713 176.300 -0.052 0.000 0.984 488 R CA 0.663 56.729 56.100 -0.057 0.000 1.015 488 R CB 0.051 30.309 30.300 -0.070 0.000 0.930 488 R HN 0.591 nan 8.270 nan 0.000 0.475 489 G N 2.015 110.755 108.800 -0.100 0.000 2.289 489 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 489 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 489 G C -0.142 174.704 174.900 -0.089 0.000 1.089 489 G CA -0.107 44.982 45.100 -0.018 0.000 0.939 489 G HN 0.217 nan 8.290 nan 0.000 0.499 490 I N -0.502 119.811 120.570 -0.428 0.000 2.433 490 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 490 I C 0.029 175.784 176.117 -0.604 0.000 1.001 490 I CA -1.021 60.109 61.300 -0.285 0.000 1.119 490 I CB 1.295 39.197 38.000 -0.164 0.000 1.289 490 I HN 0.028 nan 8.210 nan 0.000 0.438 491 F N 5.025 124.982 119.950 0.012 0.000 2.640 491 F HA 0.587 5.114 4.527 -0.000 0.000 0.324 491 F C -2.301 173.507 175.800 0.013 0.000 1.077 491 F CA -2.470 55.541 58.000 0.018 0.000 0.965 491 F CB 0.956 39.968 39.000 0.019 0.000 1.351 491 F HN 0.178 nan 8.300 nan 0.000 0.487 492 P HA 0.104 nan 4.420 nan 0.000 0.268 492 P C -0.499 176.864 177.300 0.105 0.000 1.208 492 P CA -0.146 63.025 63.100 0.119 0.000 0.777 492 P CB 0.400 32.169 31.700 0.115 0.000 0.875 493 T N -1.243 113.344 114.554 0.054 0.000 2.943 493 T HA 0.806 5.156 4.350 -0.000 0.000 0.284 493 T C -0.573 174.144 174.700 0.027 0.000 1.015 493 T CA -0.777 61.343 62.100 0.033 0.000 1.042 493 T CB 1.416 70.282 68.868 -0.003 0.000 1.055 493 T HN 0.462 nan 8.240 nan 0.000 0.500 494 A N 1.153 123.988 122.820 0.024 0.000 2.572 494 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 494 A C -1.176 176.429 177.584 0.034 0.000 1.072 494 A CA -0.808 51.248 52.037 0.033 0.000 0.691 494 A CB 1.819 20.840 19.000 0.035 0.000 1.291 494 A HN 0.897 nan 8.150 nan 0.000 0.404 495 V N 2.432 122.377 119.914 0.052 0.000 2.604 495 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 495 V C -0.484 175.662 176.094 0.086 0.000 1.043 495 V CA -0.381 61.955 62.300 0.061 0.000 0.888 495 V CB 1.762 33.628 31.823 0.071 0.000 0.995 495 V HN 0.765 nan 8.190 nan 0.000 0.429 496 I N 5.157 125.776 120.570 0.081 0.000 2.441 496 I HA 0.545 4.715 4.170 -0.000 0.000 0.295 496 I C -0.873 175.312 176.117 0.114 0.000 0.994 496 I CA -0.546 60.830 61.300 0.127 0.000 1.144 496 I CB 1.940 40.001 38.000 0.103 0.000 1.314 496 I HN 0.458 nan 8.210 nan 0.000 0.445 497 I N 5.367 126.029 120.570 0.154 0.000 2.447 497 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 497 I C -0.978 175.171 176.117 0.054 0.000 1.023 497 I CA -0.540 60.819 61.300 0.098 0.000 1.083 497 I CB 1.736 39.828 38.000 0.154 0.000 1.245 497 I HN 0.539 nan 8.210 nan 0.000 0.434 498 D N 4.755 125.088 120.400 -0.112 0.000 2.846 498 D HA 0.462 5.101 4.640 -0.000 0.000 0.273 498 D C 0.941 176.734 176.300 -0.845 0.000 1.145 498 D CA -0.476 53.271 54.000 -0.422 0.000 1.091 498 D CB 0.643 41.356 40.800 -0.145 0.000 1.364 498 D HN 0.344 nan 8.370 nan 0.000 0.613 499 A N -0.630 121.658 122.820 -0.887 0.000 2.024 499 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 499 A C 1.218 178.764 177.584 -0.063 0.000 1.164 499 A CA 1.666 53.380 52.037 -0.539 0.000 0.643 499 A CB -0.770 18.125 19.000 -0.175 0.000 0.806 499 A HN 0.510 nan 8.150 nan 0.000 0.451 500 D N -0.812 119.531 120.400 -0.095 0.000 2.340 500 D HA 0.352 4.992 4.640 -0.000 0.000 0.220 500 D C 1.089 177.298 176.300 -0.150 0.000 1.039 500 D CA 1.241 55.211 54.000 -0.050 0.000 0.866 500 D CB 0.145 40.917 40.800 -0.048 0.000 0.913 500 D HN 0.618 nan 8.370 nan 0.000 0.523 501 G N 0.428 109.071 108.800 -0.260 0.000 2.592 501 G HA2 0.107 4.067 3.960 -0.000 0.000 0.684 501 G HA3 0.107 4.067 3.960 -0.000 0.000 0.684 501 G C -0.656 174.076 174.900 -0.280 0.000 1.291 501 G CA -0.510 44.232 45.100 -0.597 0.000 0.891 501 G HN 0.337 nan 8.290 nan 0.000 0.544 502 A N -0.672 121.996 122.820 -0.254 0.000 2.320 502 A HA 0.857 5.177 4.320 -0.000 0.000 0.287 502 A C 0.637 178.186 177.584 -0.058 0.000 1.181 502 A CA 0.434 52.422 52.037 -0.082 0.000 0.831 502 A CB 0.574 19.558 19.000 -0.026 0.000 1.102 502 A HN 2.389 nan 8.150 nan 0.000 0.513 503 V N 0.224 120.128 119.914 -0.017 0.000 2.876 503 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 503 V C -0.793 175.309 176.094 0.013 0.000 1.085 503 V CA -1.179 61.116 62.300 -0.009 0.000 0.945 503 V CB 1.938 33.750 31.823 -0.017 0.000 1.017 503 V HN 0.733 nan 8.190 nan 0.000 0.428 504 D N 2.421 122.829 120.400 0.014 0.000 2.424 504 D HA 0.309 4.949 4.640 -0.000 0.000 0.244 504 D C 0.028 176.334 176.300 0.010 0.000 1.134 504 D CA 0.265 54.276 54.000 0.018 0.000 0.881 504 D CB 1.991 42.804 40.800 0.022 0.000 1.191 504 D HN 0.543 nan 8.370 nan 0.000 0.445 505 V N 4.867 124.787 119.914 0.010 0.000 2.530 505 V HA 0.134 4.254 4.120 -0.000 0.000 0.282 505 V C -1.841 174.248 176.094 -0.009 0.000 1.048 505 V CA -1.330 60.968 62.300 -0.002 0.000 0.997 505 V CB 0.835 32.657 31.823 -0.003 0.000 0.987 505 V HN 0.416 nan 8.190 nan 0.000 0.477 506 P HA 0.055 nan 4.420 nan 0.000 0.268 506 P C 0.913 178.188 177.300 -0.043 0.000 1.204 506 P CA 0.018 63.103 63.100 -0.025 0.000 0.768 506 P CB 0.588 32.268 31.700 -0.033 0.000 0.842 507 E N 2.563 122.744 120.200 -0.032 0.000 2.114 507 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 507 E C 1.559 178.058 176.600 -0.169 0.000 1.008 507 E CA 2.040 58.408 56.400 -0.054 0.000 0.810 507 E CB -0.151 29.556 29.700 0.012 0.000 0.739 507 E HN 0.522 nan 8.360 nan 0.000 0.456 508 S N 0.257 115.879 115.700 -0.131 0.000 2.383 508 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 508 S C 2.100 176.587 174.600 -0.188 0.000 1.030 508 S CA 1.337 59.439 58.200 -0.164 0.000 1.002 508 S CB -0.395 62.748 63.200 -0.094 0.000 0.829 508 S HN 0.290 nan 8.310 nan 0.000 0.467 509 R N 0.684 121.101 120.500 -0.140 0.000 2.090 509 R HA 0.209 4.549 4.340 -0.000 0.000 0.228 509 R C 2.246 178.456 176.300 -0.150 0.000 1.110 509 R CA 1.255 57.281 56.100 -0.122 0.000 0.973 509 R CB -0.338 29.912 30.300 -0.083 0.000 0.869 509 R HN 0.516 nan 8.270 nan 0.000 0.440 510 I N 0.509 120.978 120.570 -0.169 0.000 2.315 510 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 510 I C 2.468 178.390 176.117 -0.325 0.000 1.117 510 I CA 1.114 62.316 61.300 -0.162 0.000 1.404 510 I CB -0.293 37.662 38.000 -0.075 0.000 1.071 510 I HN 0.249 nan 8.210 nan 0.000 0.419 511 A N 0.385 122.789 122.820 -0.693 0.000 1.908 511 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 511 A C 2.320 179.656 177.584 -0.413 0.000 1.181 511 A CA 2.110 53.474 52.037 -1.121 0.000 0.627 511 A CB -0.684 17.552 19.000 -1.272 0.000 0.818 511 A HN 0.513 nan 8.150 nan 0.000 0.445 512 E N -0.691 119.346 120.200 -0.271 0.000 2.051 512 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 512 E C 1.844 178.380 176.600 -0.106 0.000 0.991 512 E CA 1.235 57.547 56.400 -0.147 0.000 0.799 512 E CB -0.170 29.458 29.700 -0.119 0.000 0.748 512 E HN 0.351 nan 8.360 nan 0.000 0.449 513 L N 1.050 122.210 121.223 -0.106 0.000 2.012 513 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 513 L C 2.528 179.363 176.870 -0.058 0.000 1.073 513 L CA 2.098 56.894 54.840 -0.074 0.000 0.748 513 L CB -1.461 40.562 42.059 -0.060 0.000 0.891 513 L HN 0.243 nan 8.230 nan 0.000 0.431 514 A N -0.816 121.990 122.820 -0.023 0.000 1.883 514 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 514 A C 2.494 180.085 177.584 0.012 0.000 1.186 514 A CA 1.870 53.940 52.037 0.055 0.000 0.624 514 A CB -0.497 18.664 19.000 0.269 0.000 0.822 514 A HN 0.365 nan 8.150 nan 0.000 0.444 515 R N -0.695 119.814 120.500 0.014 0.000 2.081 515 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 515 R C 2.495 178.772 176.300 -0.039 0.000 1.131 515 R CA 1.215 57.319 56.100 0.007 0.000 0.960 515 R CB -0.450 29.855 30.300 0.008 0.000 0.856 515 R HN 0.532 nan 8.270 nan 0.000 0.436 516 A N 1.077 123.861 122.820 -0.059 0.000 1.877 516 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 516 A C 2.133 179.654 177.584 -0.105 0.000 1.186 516 A CA 1.321 53.316 52.037 -0.070 0.000 0.620 516 A CB -0.522 18.438 19.000 -0.068 0.000 0.822 516 A HN 0.198 nan 8.150 nan 0.000 0.443 517 I N -0.392 120.084 120.570 -0.156 0.000 2.163 517 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 517 I C 2.356 178.289 176.117 -0.308 0.000 1.085 517 I CA 1.436 62.575 61.300 -0.268 0.000 1.347 517 I CB -0.343 37.407 38.000 -0.417 0.000 1.044 517 I HN 0.318 nan 8.210 nan 0.000 0.408 518 I N 0.540 120.953 120.570 -0.262 0.000 2.142 518 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 518 I C 2.497 178.572 176.117 -0.070 0.000 1.078 518 I CA 1.619 62.833 61.300 -0.143 0.000 1.343 518 I CB -0.398 37.593 38.000 -0.015 0.000 1.046 518 I HN 0.237 nan 8.210 nan 0.000 0.405 519 E N 0.133 120.299 120.200 -0.055 0.000 2.085 519 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 519 E C 2.249 178.824 176.600 -0.041 0.000 0.994 519 E CA 1.660 58.039 56.400 -0.035 0.000 0.801 519 E CB -0.166 29.516 29.700 -0.029 0.000 0.743 519 E HN 0.362 nan 8.360 nan 0.000 0.453 520 S N 0.424 116.087 115.700 -0.063 0.000 2.399 520 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 520 S C 1.774 176.347 174.600 -0.045 0.000 1.022 520 S CA 1.036 59.202 58.200 -0.056 0.000 0.983 520 S CB -0.029 63.127 63.200 -0.074 0.000 0.803 520 S HN 0.166 nan 8.310 nan 0.000 0.480 521 R N 0.660 121.129 120.500 -0.053 0.000 2.280 521 R HA 0.283 4.623 4.340 -0.000 0.000 0.195 521 R C 0.807 177.107 176.300 0.001 0.000 0.935 521 R CA 0.044 56.132 56.100 -0.021 0.000 1.033 521 R CB 0.023 30.316 30.300 -0.011 0.000 0.964 521 R HN 0.277 nan 8.270 nan 0.000 0.489 522 S N 0.000 115.698 115.700 -0.004 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517