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_L 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 0.000 174.729 174.700 0.048 0.000 1.109 301 T CA 0.000 62.121 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 2.798 117.382 114.554 0.049 0.000 2.921 302 T HA 0.713 5.063 4.350 -0.000 0.000 0.297 302 T C -0.819 173.915 174.700 0.057 0.000 1.013 302 T CA -0.561 61.576 62.100 0.061 0.000 0.990 302 T CB 0.960 69.874 68.868 0.076 0.000 1.023 302 T HN 0.491 nan 8.240 nan 0.000 0.447 303 I N 3.103 123.712 120.570 0.064 0.000 2.466 303 I HA 0.608 4.778 4.170 -0.000 0.000 0.289 303 I C -0.253 175.913 176.117 0.081 0.000 1.026 303 I CA -1.245 60.095 61.300 0.067 0.000 1.078 303 I CB 1.961 40.001 38.000 0.066 0.000 1.249 303 I HN 0.441 nan 8.210 nan 0.000 0.429 304 V N 2.875 122.840 119.914 0.084 0.000 2.815 304 V HA 1.033 5.153 4.120 -0.000 0.000 0.314 304 V C -0.446 175.714 176.094 0.111 0.000 1.064 304 V CA -0.457 61.902 62.300 0.097 0.000 0.952 304 V CB 1.748 33.623 31.823 0.087 0.000 1.020 304 V HN 0.838 nan 8.190 nan 0.000 0.439 305 A N 4.188 127.086 122.820 0.130 0.000 2.520 305 A HA 0.964 5.284 4.320 -0.000 0.000 0.298 305 A C -1.174 176.511 177.584 0.169 0.000 1.051 305 A CA -0.553 51.571 52.037 0.145 0.000 0.690 305 A CB 1.709 20.793 19.000 0.139 0.000 1.281 305 A HN 2.244 nan 8.150 nan 0.000 0.402 306 L N -1.285 120.056 121.223 0.198 0.000 2.466 306 L HA 0.727 5.067 4.340 -0.000 0.000 0.258 306 L C -0.788 176.253 176.870 0.285 0.000 0.973 306 L CA -0.852 54.134 54.840 0.243 0.000 0.826 306 L CB 1.465 43.708 42.059 0.307 0.000 1.372 306 L HN 0.514 nan 8.230 nan 0.000 0.409 307 K N 1.807 122.373 120.400 0.277 0.000 2.205 307 K HA 0.578 4.898 4.320 -0.000 0.000 0.279 307 K C -1.296 175.511 176.600 0.345 0.000 1.027 307 K CA -0.405 56.014 56.287 0.219 0.000 0.932 307 K CB 1.021 33.599 32.500 0.131 0.000 1.032 307 K HN 0.738 nan 8.250 nan 0.000 0.466 308 Y N -0.204 120.196 120.300 0.167 0.000 2.633 308 Y HA 0.544 5.094 4.550 -0.000 0.000 0.339 308 Y C -2.856 173.095 175.900 0.085 0.000 1.045 308 Y CA -3.739 54.424 58.100 0.105 0.000 1.098 308 Y CB 0.300 38.806 38.460 0.076 0.000 1.296 308 Y HN 0.379 nan 8.280 nan 0.000 0.494 309 P HA 0.206 nan 4.420 nan 0.000 0.264 309 P C 0.614 177.920 177.300 0.009 0.000 1.229 309 P CA 1.915 65.053 63.100 0.064 0.000 0.780 309 P CB 0.475 32.243 31.700 0.113 0.000 0.808 310 G N 2.156 110.898 108.800 -0.096 0.000 2.195 310 G HA2 0.017 3.977 3.960 -0.000 0.000 0.224 310 G HA3 0.017 3.977 3.960 -0.000 0.000 0.224 310 G C 0.324 175.154 174.900 -0.116 0.000 0.990 310 G CA -0.260 44.827 45.100 -0.021 0.000 0.639 310 G HN 0.927 nan 8.290 nan 0.000 0.514 311 G N -2.112 106.309 108.800 -0.631 0.000 2.500 311 G HA2 0.685 4.645 3.960 -0.000 0.000 0.299 311 G HA3 0.685 4.645 3.960 -0.000 0.000 0.299 311 G C -1.509 173.025 174.900 -0.611 0.000 1.242 311 G CA 0.437 45.223 45.100 -0.522 0.000 0.859 311 G HN 1.565 nan 8.290 nan 0.000 0.481 312 V N -1.113 118.721 119.914 -0.133 0.000 3.049 312 V HA 0.824 4.944 4.120 -0.000 0.000 0.309 312 V C -1.273 175.021 176.094 0.333 0.000 1.148 312 V CA -0.593 61.780 62.300 0.122 0.000 0.990 312 V CB 1.909 33.795 31.823 0.104 0.000 1.039 312 V HN 1.477 nan 8.190 nan 0.000 0.430 313 V N 7.021 127.131 119.914 0.328 0.000 2.735 313 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 313 V C -0.724 175.476 176.094 0.176 0.000 1.061 313 V CA -0.527 61.919 62.300 0.243 0.000 0.913 313 V CB 1.864 33.810 31.823 0.205 0.000 1.005 313 V HN 1.056 nan 8.190 nan 0.000 0.428 314 M N 6.245 125.927 119.600 0.137 0.000 2.327 314 M HA 0.888 5.368 4.480 -0.000 0.000 0.298 314 M C -1.083 175.267 176.300 0.085 0.000 1.065 314 M CA -0.345 55.023 55.300 0.115 0.000 0.916 314 M CB 1.854 34.524 32.600 0.116 0.000 1.630 314 M HN 0.939 nan 8.290 nan 0.000 0.442 315 A N 2.926 125.792 122.820 0.076 0.000 2.475 315 A HA 0.970 5.290 4.320 -0.000 0.000 0.301 315 A C -0.856 176.759 177.584 0.051 0.000 1.059 315 A CA -0.465 51.608 52.037 0.059 0.000 0.710 315 A CB 1.888 20.926 19.000 0.064 0.000 1.288 315 A HN 0.979 nan 8.150 nan 0.000 0.408 316 G N 0.759 109.579 108.800 0.034 0.000 2.612 316 G HA2 0.582 4.542 3.960 -0.000 0.000 0.298 316 G HA3 0.582 4.542 3.960 -0.000 0.000 0.298 316 G C -0.950 173.965 174.900 0.025 0.000 1.336 316 G CA -0.281 44.834 45.100 0.025 0.000 0.953 316 G HN 0.880 nan 8.290 nan 0.000 0.482 317 D N -0.440 119.976 120.400 0.025 0.000 2.440 317 D HA 0.255 4.895 4.640 -0.000 0.000 0.269 317 D C 0.171 176.473 176.300 0.005 0.000 1.249 317 D CA -0.531 53.481 54.000 0.020 0.000 1.055 317 D CB 1.246 42.055 40.800 0.016 0.000 1.104 317 D HN 0.248 nan 8.370 nan 0.000 0.561 318 R N -1.002 119.496 120.500 -0.003 0.000 2.535 318 R HA 0.163 4.503 4.340 -0.000 0.000 0.323 318 R C 0.488 176.781 176.300 -0.013 0.000 0.979 318 R CA -0.439 55.655 56.100 -0.009 0.000 1.120 318 R CB 0.083 30.375 30.300 -0.013 0.000 1.306 318 R HN 0.471 nan 8.270 nan 0.000 0.540 319 R N 1.755 122.248 120.500 -0.012 0.000 2.404 319 R HA 0.300 4.639 4.340 -0.000 0.000 0.291 319 R C -0.506 175.791 176.300 -0.005 0.000 1.025 319 R CA 0.027 56.118 56.100 -0.013 0.000 0.991 319 R CB 0.911 31.200 30.300 -0.018 0.000 1.053 319 R HN 0.062 nan 8.270 nan 0.000 0.479 320 S N 1.309 117.005 115.700 -0.006 0.000 2.548 320 S HA 0.576 5.045 4.470 -0.000 0.000 0.286 320 S C -0.835 173.763 174.600 -0.004 0.000 1.098 320 S CA -0.747 57.452 58.200 -0.001 0.000 0.930 320 S CB 2.001 65.202 63.200 0.002 0.000 1.070 320 S HN 0.707 nan 8.310 nan 0.000 0.480 321 T N -0.810 113.743 114.554 -0.002 0.000 2.893 321 T HA 0.585 4.935 4.350 -0.000 0.000 0.291 321 T C -0.980 173.719 174.700 -0.002 0.000 1.028 321 T CA -0.698 61.401 62.100 -0.003 0.000 0.995 321 T CB 1.741 70.607 68.868 -0.002 0.000 1.051 321 T HN 0.752 nan 8.240 nan 0.000 0.470 322 Q N 1.433 121.231 119.800 -0.003 0.000 2.456 322 Q HA 0.490 4.829 4.340 -0.000 0.000 0.252 322 Q C 0.919 176.918 176.000 -0.002 0.000 1.042 322 Q CA 0.266 56.068 55.803 -0.003 0.000 0.766 322 Q CB -0.015 28.721 28.738 -0.004 0.000 1.196 322 Q HN 1.299 nan 8.270 nan 0.000 0.504 323 G N 3.793 112.593 108.800 -0.001 0.000 2.565 323 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.295 323 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.295 323 G C 0.579 175.479 174.900 -0.001 0.000 1.165 323 G CA 0.377 45.477 45.100 -0.000 0.000 0.977 323 G HN 0.636 nan 8.290 nan 0.000 0.546 324 N N 0.817 119.516 118.700 -0.003 0.000 2.415 324 N HA 0.138 4.878 4.740 -0.000 0.000 0.176 324 N C 1.256 176.761 175.510 -0.008 0.000 1.042 324 N CA 0.571 53.618 53.050 -0.005 0.000 0.902 324 N CB -0.093 38.391 38.487 -0.005 0.000 0.986 324 N HN 0.561 nan 8.380 nan 0.000 0.447 325 M N 1.007 120.603 119.600 -0.007 0.000 2.200 325 M HA 0.200 4.680 4.480 -0.000 0.000 0.355 325 M C 0.070 176.364 176.300 -0.010 0.000 1.283 325 M CA -0.017 55.278 55.300 -0.009 0.000 1.124 325 M CB 1.244 33.840 32.600 -0.008 0.000 1.625 325 M HN -0.167 nan 8.290 nan 0.000 0.463 326 I N 2.590 123.152 120.570 -0.013 0.000 2.436 326 I HA -0.020 4.150 4.170 -0.000 0.000 0.289 326 I C 1.044 177.154 176.117 -0.012 0.000 1.083 326 I CA 0.172 61.463 61.300 -0.015 0.000 1.372 326 I CB 0.788 38.775 38.000 -0.020 0.000 1.408 326 I HN 0.841 nan 8.210 nan 0.000 0.516 327 S N 3.481 119.175 115.700 -0.010 0.000 2.523 327 S HA 0.384 4.854 4.470 -0.000 0.000 0.217 327 S C 0.520 175.116 174.600 -0.007 0.000 0.996 327 S CA -0.092 58.104 58.200 -0.007 0.000 0.921 327 S CB 0.686 63.883 63.200 -0.005 0.000 0.829 327 S HN 0.729 nan 8.310 nan 0.000 0.495 328 G N 0.343 109.138 108.800 -0.009 0.000 2.732 328 G HA2 0.568 4.528 3.960 -0.000 0.000 0.296 328 G HA3 0.568 4.528 3.960 -0.000 0.000 0.296 328 G C -0.447 174.444 174.900 -0.014 0.000 1.448 328 G CA -0.967 44.129 45.100 -0.008 0.000 0.911 328 G HN 0.103 nan 8.290 nan 0.000 0.528 329 R N -0.287 120.203 120.500 -0.017 0.000 2.531 329 R HA 0.195 4.535 4.340 -0.000 0.000 0.316 329 R C -0.038 176.247 176.300 -0.025 0.000 0.955 329 R CA 0.491 56.575 56.100 -0.028 0.000 1.120 329 R CB 1.030 31.308 30.300 -0.037 0.000 1.361 329 R HN 0.565 nan 8.270 nan 0.000 0.534 330 D N -0.718 119.675 120.400 -0.011 0.000 2.594 330 D HA 0.062 4.702 4.640 -0.000 0.000 0.256 330 D C -0.069 176.234 176.300 0.006 0.000 1.393 330 D CA -0.331 53.667 54.000 -0.003 0.000 0.797 330 D CB 0.281 41.082 40.800 0.003 0.000 1.110 330 D HN -0.247 nan 8.370 nan 0.000 0.495 331 V N 1.197 121.113 119.914 0.003 0.000 2.617 331 V HA 0.063 4.183 4.120 -0.000 0.000 0.304 331 V C 0.799 176.887 176.094 -0.009 0.000 1.040 331 V CA 0.114 62.419 62.300 0.009 0.000 1.149 331 V CB 0.284 32.112 31.823 0.009 0.000 0.914 331 V HN 0.171 nan 8.190 nan 0.000 0.487 332 R N 4.205 124.696 120.500 -0.016 0.000 2.255 332 R HA 0.412 4.752 4.340 -0.000 0.000 0.326 332 R C 0.253 176.404 176.300 -0.247 0.000 0.986 332 R CA -0.500 55.535 56.100 -0.107 0.000 0.847 332 R CB 1.336 31.584 30.300 -0.086 0.000 1.111 332 R HN 0.651 nan 8.270 nan 0.000 0.452 333 K N 1.028 121.267 120.400 -0.268 0.000 2.402 333 K HA 0.178 4.497 4.320 -0.000 0.000 0.204 333 K C -0.229 176.166 176.600 -0.343 0.000 1.056 333 K CA 0.098 56.238 56.287 -0.244 0.000 1.069 333 K CB 1.325 33.781 32.500 -0.074 0.000 0.888 333 K HN 0.187 nan 8.250 nan 0.000 0.546 334 V N 2.205 121.853 119.914 -0.444 0.000 2.378 334 V HA 0.323 4.443 4.120 -0.000 0.000 0.288 334 V C -1.231 174.639 176.094 -0.373 0.000 1.016 334 V CA -0.827 61.307 62.300 -0.277 0.000 0.840 334 V CB 0.542 32.306 31.823 -0.098 0.000 0.994 334 V HN 0.052 nan 8.190 nan 0.000 0.431 335 Y N 3.872 124.219 120.300 0.079 0.000 2.393 335 Y HA 0.577 5.127 4.550 -0.000 0.000 0.341 335 Y C 0.345 176.296 175.900 0.085 0.000 0.988 335 Y CA -1.170 56.976 58.100 0.076 0.000 1.078 335 Y CB 1.669 40.177 38.460 0.080 0.000 1.203 335 Y HN 0.460 nan 8.280 nan 0.000 0.453 336 I N 3.186 123.894 120.570 0.230 0.000 2.452 336 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 336 I C 0.816 177.024 176.117 0.150 0.000 1.079 336 I CA 0.350 61.743 61.300 0.155 0.000 1.387 336 I CB 0.873 38.932 38.000 0.097 0.000 1.404 336 I HN 0.841 nan 8.210 nan 0.000 0.522 337 T N 0.198 114.839 114.554 0.144 0.000 2.990 337 T HA 0.147 4.496 4.350 -0.000 0.000 0.249 337 T C 0.133 174.844 174.700 0.018 0.000 1.039 337 T CA -0.075 62.088 62.100 0.104 0.000 1.036 337 T CB 0.079 69.067 68.868 0.199 0.000 0.994 337 T HN 0.721 nan 8.240 nan 0.000 0.489 338 D N -0.332 120.094 120.400 0.043 0.000 2.838 338 D HA 0.190 4.830 4.640 -0.000 0.000 0.334 338 D C -0.362 175.950 176.300 0.021 0.000 1.315 338 D CA -0.574 53.441 54.000 0.024 0.000 0.917 338 D CB 0.108 40.917 40.800 0.015 0.000 1.435 338 D HN -0.246 nan 8.370 nan 0.000 0.517 339 D N -1.356 119.044 120.400 -0.001 0.000 2.265 339 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 339 D C 0.233 176.301 176.300 -0.386 0.000 0.977 339 D CA 1.409 55.300 54.000 -0.181 0.000 0.871 339 D CB -0.005 40.685 40.800 -0.184 0.000 0.925 339 D HN 0.355 nan 8.370 nan 0.000 0.485 340 Y N -1.016 119.334 120.300 0.085 0.000 2.738 340 Y HA 0.175 4.725 4.550 -0.000 0.000 0.249 340 Y C 0.260 176.263 175.900 0.171 0.000 1.157 340 Y CA -0.411 57.763 58.100 0.122 0.000 1.189 340 Y CB 0.747 39.292 38.460 0.143 0.000 1.262 340 Y HN -0.206 nan 8.280 nan 0.000 0.554 341 T N -1.668 113.036 114.554 0.250 0.000 2.900 341 T HA 0.920 5.270 4.350 -0.000 0.000 0.303 341 T C -0.797 174.030 174.700 0.212 0.000 1.142 341 T CA -0.795 61.469 62.100 0.273 0.000 1.007 341 T CB 2.230 71.279 68.868 0.302 0.000 1.156 341 T HN 0.088 nan 8.240 nan 0.000 0.490 342 A N 1.366 124.321 122.820 0.225 0.000 2.475 342 A HA 0.837 5.157 4.320 -0.000 0.000 0.301 342 A C -0.378 177.329 177.584 0.205 0.000 1.059 342 A CA -0.898 51.258 52.037 0.198 0.000 0.710 342 A CB 1.841 20.935 19.000 0.157 0.000 1.288 342 A HN 0.920 nan 8.150 nan 0.000 0.408 343 T N 0.931 115.608 114.554 0.204 0.000 2.824 343 T HA 0.670 5.020 4.350 -0.000 0.000 0.282 343 T C 0.085 174.873 174.700 0.147 0.000 0.993 343 T CA -0.094 62.105 62.100 0.165 0.000 0.967 343 T CB 1.710 70.668 68.868 0.150 0.000 0.960 343 T HN 1.171 nan 8.240 nan 0.000 0.441 344 G N 2.226 111.092 108.800 0.110 0.000 2.461 344 G HA2 0.735 4.695 3.960 -0.000 0.000 0.323 344 G HA3 0.735 4.695 3.960 -0.000 0.000 0.323 344 G C -0.963 173.994 174.900 0.095 0.000 1.229 344 G CA -0.637 44.511 45.100 0.079 0.000 0.941 344 G HN 0.734 nan 8.290 nan 0.000 0.477 345 I N 1.385 122.014 120.570 0.098 0.000 2.466 345 I HA 0.572 4.742 4.170 -0.000 0.000 0.289 345 I C 0.217 176.388 176.117 0.090 0.000 1.026 345 I CA -0.930 60.442 61.300 0.119 0.000 1.078 345 I CB 2.301 40.408 38.000 0.177 0.000 1.249 345 I HN 0.566 nan 8.210 nan 0.000 0.429 346 A N 4.350 127.223 122.820 0.088 0.000 2.324 346 A HA 0.995 5.315 4.320 -0.000 0.000 0.330 346 A C 0.243 177.862 177.584 0.059 0.000 1.165 346 A CA 0.159 52.236 52.037 0.066 0.000 0.813 346 A CB 1.250 20.288 19.000 0.063 0.000 1.197 346 A HN 1.152 nan 8.150 nan 0.000 0.484 347 G N -0.181 108.641 108.800 0.038 0.000 2.342 347 G HA2 0.191 4.151 3.960 -0.000 0.000 0.220 347 G HA3 0.191 4.151 3.960 -0.000 0.000 0.220 347 G C -0.153 174.746 174.900 -0.000 0.000 1.243 347 G CA -0.304 44.809 45.100 0.022 0.000 1.083 347 G HN 1.285 nan 8.290 nan 0.000 0.500 348 T N 1.835 116.376 114.554 -0.022 0.000 2.750 348 T HA 0.377 4.727 4.350 -0.000 0.000 0.277 348 T C 1.876 176.542 174.700 -0.056 0.000 0.996 348 T CA 1.275 63.350 62.100 -0.042 0.000 1.195 348 T CB 0.916 69.746 68.868 -0.064 0.000 0.963 348 T HN 1.740 nan 8.240 nan 0.000 0.516 349 A N 4.420 127.220 122.820 -0.032 0.000 1.892 349 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 349 A C 2.596 180.153 177.584 -0.046 0.000 1.188 349 A CA 1.881 53.906 52.037 -0.020 0.000 0.631 349 A CB -1.122 17.875 19.000 -0.005 0.000 0.822 349 A HN 0.960 nan 8.150 nan 0.000 0.447 350 A N -0.832 121.949 122.820 -0.064 0.000 1.940 350 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 350 A C 2.230 179.725 177.584 -0.149 0.000 1.176 350 A CA 1.923 53.911 52.037 -0.082 0.000 0.631 350 A CB -0.871 18.086 19.000 -0.072 0.000 0.814 350 A HN 0.450 nan 8.150 nan 0.000 0.446 351 V N -0.389 119.395 119.914 -0.216 0.000 2.453 351 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 351 V C 3.009 178.775 176.094 -0.547 0.000 1.048 351 V CA 1.642 63.678 62.300 -0.441 0.000 1.049 351 V CB -1.168 30.367 31.823 -0.480 0.000 0.672 351 V HN 0.611 nan 8.190 nan 0.000 0.457 352 A N 0.141 122.805 122.820 -0.260 0.000 1.877 352 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 352 A C 2.396 179.991 177.584 0.018 0.000 1.186 352 A CA 2.201 54.195 52.037 -0.073 0.000 0.620 352 A CB -0.754 18.267 19.000 0.035 0.000 0.822 352 A HN 0.323 nan 8.150 nan 0.000 0.443 353 V N 0.071 119.983 119.914 -0.003 0.000 2.343 353 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 353 V C 2.421 178.486 176.094 -0.049 0.000 1.051 353 V CA 2.275 64.568 62.300 -0.011 0.000 1.036 353 V CB -0.922 30.891 31.823 -0.017 0.000 0.654 353 V HN 0.622 nan 8.190 nan 0.000 0.451 354 E N -0.410 119.745 120.200 -0.076 0.000 2.049 354 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 354 E C 2.208 178.864 176.600 0.094 0.000 1.007 354 E CA 1.651 58.026 56.400 -0.041 0.000 0.809 354 E CB -0.224 29.412 29.700 -0.106 0.000 0.749 354 E HN 0.499 nan 8.360 nan 0.000 0.450 355 F N 0.761 120.694 119.950 -0.029 0.000 2.043 355 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 355 F C 2.511 178.310 175.800 -0.001 0.000 1.121 355 F CA 1.193 59.170 58.000 -0.039 0.000 1.199 355 F CB -1.388 37.568 39.000 -0.074 0.000 0.968 355 F HN 0.019 nan 8.300 nan 0.000 0.478 356 A N -0.417 122.528 122.820 0.208 0.000 1.877 356 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 356 A C 2.403 180.007 177.584 0.032 0.000 1.186 356 A CA 1.898 54.009 52.037 0.123 0.000 0.620 356 A CB -0.817 18.205 19.000 0.037 0.000 0.822 356 A HN 0.327 nan 8.150 nan 0.000 0.443 357 R N -1.099 119.370 120.500 -0.052 0.000 2.062 357 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 357 R C 2.074 178.377 176.300 0.004 0.000 1.136 357 R CA 1.631 57.691 56.100 -0.067 0.000 0.948 357 R CB -0.421 29.825 30.300 -0.090 0.000 0.845 357 R HN 0.418 nan 8.270 nan 0.000 0.430 358 L N 0.039 121.292 121.223 0.050 0.000 2.046 358 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 358 L C 1.974 178.895 176.870 0.085 0.000 1.077 358 L CA 1.712 56.587 54.840 0.058 0.000 0.747 358 L CB -0.857 41.254 42.059 0.086 0.000 0.896 358 L HN 0.246 nan 8.230 nan 0.000 0.432 359 Y N 0.219 120.506 120.300 -0.021 0.000 2.145 359 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 359 Y C 2.389 178.272 175.900 -0.030 0.000 1.145 359 Y CA 1.625 59.696 58.100 -0.049 0.000 1.148 359 Y CB -0.704 37.709 38.460 -0.077 0.000 0.981 359 Y HN 0.234 nan 8.280 nan 0.000 0.507 360 A N -0.777 122.008 122.820 -0.059 0.000 1.933 360 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 360 A C 2.392 179.916 177.584 -0.100 0.000 1.175 360 A CA 1.914 53.875 52.037 -0.127 0.000 0.628 360 A CB -1.302 17.677 19.000 -0.034 0.000 0.814 360 A HN 0.327 nan 8.150 nan 0.000 0.444 361 V N 0.000 119.883 119.914 -0.052 0.000 2.295 361 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 361 V C 2.547 178.633 176.094 -0.014 0.000 1.049 361 V CA 2.400 64.684 62.300 -0.026 0.000 1.024 361 V CB -0.693 31.113 31.823 -0.028 0.000 0.648 361 V HN 0.804 nan 8.190 nan 0.000 0.447 362 E N -0.321 119.850 120.200 -0.049 0.000 2.077 362 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 362 E C 2.177 178.776 176.600 -0.003 0.000 0.989 362 E CA 1.295 57.684 56.400 -0.018 0.000 0.800 362 E CB -0.081 29.602 29.700 -0.028 0.000 0.746 362 E HN 0.352 nan 8.360 nan 0.000 0.452 363 L N 1.421 122.544 121.223 -0.167 0.000 2.012 363 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 363 L C 2.374 179.243 176.870 -0.001 0.000 1.073 363 L CA 2.033 56.775 54.840 -0.163 0.000 0.748 363 L CB -0.887 40.975 42.059 -0.329 0.000 0.891 363 L HN 0.259 nan 8.230 nan 0.000 0.431 364 E N -1.897 118.305 120.200 0.005 0.000 2.208 364 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 364 E C 2.170 178.819 176.600 0.082 0.000 0.988 364 E CA 0.727 57.152 56.400 0.041 0.000 0.828 364 E CB 0.031 29.744 29.700 0.022 0.000 0.763 364 E HN 0.582 nan 8.360 nan 0.000 0.478 365 H N -0.768 118.309 119.070 0.011 0.000 2.321 365 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 365 H C 1.795 177.142 175.328 0.032 0.000 1.087 365 H CA 2.255 58.312 56.048 0.015 0.000 1.319 365 H CB -0.371 29.401 29.762 0.016 0.000 1.379 365 H HN 0.280 nan 8.280 nan 0.000 0.501 366 Y N 1.094 121.394 120.300 0.001 0.000 2.145 366 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 366 Y C 2.723 178.579 175.900 -0.074 0.000 1.145 366 Y CA 2.119 60.188 58.100 -0.053 0.000 1.148 366 Y CB -0.232 38.219 38.460 -0.016 0.000 0.981 366 Y HN 0.426 nan 8.280 nan 0.000 0.507 367 E N 0.200 120.487 120.200 0.144 0.000 2.085 367 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 367 E C 2.018 178.586 176.600 -0.053 0.000 0.994 367 E CA 1.740 58.182 56.400 0.070 0.000 0.801 367 E CB -0.084 29.666 29.700 0.082 0.000 0.743 367 E HN 0.496 nan 8.360 nan 0.000 0.453 368 K N 0.034 120.383 120.400 -0.084 0.000 2.103 368 K HA -0.069 4.250 4.320 -0.000 0.000 0.204 368 K C 2.295 178.788 176.600 -0.179 0.000 1.052 368 K CA 0.886 57.107 56.287 -0.110 0.000 0.945 368 K CB -0.023 32.422 32.500 -0.093 0.000 0.722 368 K HN 0.211 nan 8.250 nan 0.000 0.443 369 L N 0.854 121.904 121.223 -0.289 0.000 2.056 369 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 369 L C 1.847 178.539 176.870 -0.296 0.000 1.078 369 L CA 1.086 55.734 54.840 -0.320 0.000 0.749 369 L CB -0.062 41.740 42.059 -0.429 0.000 0.901 369 L HN 0.141 nan 8.230 nan 0.000 0.433 370 E N -0.811 119.159 120.200 -0.384 0.000 2.476 370 E HA 0.119 4.469 4.350 -0.000 0.000 0.199 370 E C 1.508 178.008 176.600 -0.165 0.000 1.021 370 E CA 0.745 56.938 56.400 -0.345 0.000 0.907 370 E CB 0.848 30.160 29.700 -0.648 0.000 0.974 370 E HN 0.425 nan 8.360 nan 0.000 0.489 371 G N 1.039 109.767 108.800 -0.120 0.000 2.205 371 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.261 371 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.261 371 G C 0.250 175.152 174.900 0.004 0.000 0.980 371 G CA 0.578 45.650 45.100 -0.047 0.000 0.632 371 G HN 0.294 nan 8.290 nan 0.000 0.533 372 V N 0.736 120.670 119.914 0.033 0.000 3.049 372 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 372 V C -2.411 173.795 176.094 0.187 0.000 1.148 372 V CA -1.848 60.514 62.300 0.105 0.000 0.990 372 V CB 2.458 34.352 31.823 0.118 0.000 1.039 372 V HN 0.035 nan 8.190 nan 0.000 0.430 373 P HA 0.281 nan 4.420 nan 0.000 0.274 373 P C -0.789 176.571 177.300 0.101 0.000 1.237 373 P CA -0.421 62.766 63.100 0.145 0.000 0.793 373 P CB 0.353 32.101 31.700 0.080 0.000 0.977 374 L N 1.730 122.913 121.223 -0.066 0.000 2.506 374 L HA 0.057 4.397 4.340 -0.000 0.000 0.281 374 L C 1.280 178.060 176.870 -0.151 0.000 1.228 374 L CA 0.754 55.425 54.840 -0.281 0.000 0.850 374 L CB -0.867 40.938 42.059 -0.424 0.000 1.110 374 L HN 0.545 nan 8.230 nan 0.000 0.496 375 T N -0.073 114.402 114.554 -0.131 0.000 2.802 375 T HA 0.004 4.354 4.350 -0.000 0.000 0.305 375 T C 1.196 175.839 174.700 -0.094 0.000 1.053 375 T CA -0.074 61.968 62.100 -0.097 0.000 1.058 375 T CB 0.126 68.979 68.868 -0.026 0.000 0.988 375 T HN 0.395 nan 8.240 nan 0.000 0.539 376 F N 1.609 121.451 119.950 -0.179 0.000 2.134 376 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 376 F C 2.628 178.339 175.800 -0.148 0.000 1.097 376 F CA 1.608 59.522 58.000 -0.142 0.000 1.264 376 F CB -1.060 37.861 39.000 -0.133 0.000 1.001 376 F HN 0.778 nan 8.300 nan 0.000 0.479 377 A N 0.236 122.988 122.820 -0.114 0.000 1.917 377 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 377 A C 2.524 179.910 177.584 -0.330 0.000 1.182 377 A CA 1.903 53.795 52.037 -0.242 0.000 0.633 377 A CB -1.821 17.104 19.000 -0.125 0.000 0.819 377 A HN 0.500 nan 8.150 nan 0.000 0.448 378 G N -0.429 108.217 108.800 -0.257 0.000 2.418 378 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 378 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 378 G C 1.659 176.384 174.900 -0.292 0.000 1.158 378 G CA 1.098 46.037 45.100 -0.269 0.000 0.771 378 G HN 0.605 nan 8.290 nan 0.000 0.545 379 K N -0.004 120.199 120.400 -0.327 0.000 2.063 379 K HA 0.006 4.326 4.320 -0.000 0.000 0.208 379 K C 2.416 178.872 176.600 -0.239 0.000 1.048 379 K CA 1.022 57.153 56.287 -0.260 0.000 0.928 379 K CB -0.269 32.045 32.500 -0.310 0.000 0.713 379 K HN 0.329 nan 8.250 nan 0.000 0.442 380 I N 1.475 121.757 120.570 -0.480 0.000 2.163 380 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 380 I C 2.297 178.203 176.117 -0.350 0.000 1.085 380 I CA 1.110 62.153 61.300 -0.428 0.000 1.347 380 I CB -0.395 37.175 38.000 -0.718 0.000 1.044 380 I HN 0.214 nan 8.210 nan 0.000 0.408 381 N N 0.928 119.389 118.700 -0.398 0.000 2.120 381 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 381 N C 1.944 177.368 175.510 -0.143 0.000 1.024 381 N CA 1.357 54.240 53.050 -0.279 0.000 0.852 381 N CB -0.042 38.316 38.487 -0.217 0.000 1.003 381 N HN 0.099 nan 8.380 nan 0.000 0.424 382 R N 0.060 120.491 120.500 -0.116 0.000 2.081 382 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 382 R C 1.939 178.191 176.300 -0.080 0.000 1.131 382 R CA 0.545 56.620 56.100 -0.041 0.000 0.960 382 R CB -1.099 29.211 30.300 0.017 0.000 0.856 382 R HN 0.297 nan 8.270 nan 0.000 0.436 383 L N 0.892 121.998 121.223 -0.195 0.000 2.046 383 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 383 L C 2.223 178.761 176.870 -0.555 0.000 1.077 383 L CA 1.946 56.399 54.840 -0.646 0.000 0.747 383 L CB -0.880 40.520 42.059 -1.099 0.000 0.896 383 L HN 0.130 nan 8.230 nan 0.000 0.432 384 A N -0.410 122.277 122.820 -0.222 0.000 1.902 384 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 384 A C 2.296 179.860 177.584 -0.034 0.000 1.181 384 A CA 2.088 54.149 52.037 0.040 0.000 0.623 384 A CB -0.844 18.342 19.000 0.309 0.000 0.818 384 A HN 0.486 nan 8.150 nan 0.000 0.443 385 I N -0.952 119.588 120.570 -0.050 0.000 2.226 385 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 385 I C 2.711 178.788 176.117 -0.068 0.000 1.100 385 I CA 1.766 63.050 61.300 -0.028 0.000 1.374 385 I CB -0.201 37.790 38.000 -0.016 0.000 1.057 385 I HN 0.483 nan 8.210 nan 0.000 0.413 386 M N 0.315 119.825 119.600 -0.150 0.000 2.080 386 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 386 M C 2.310 178.470 176.300 -0.233 0.000 1.068 386 M CA 1.884 57.074 55.300 -0.184 0.000 1.109 386 M CB -0.021 32.407 32.600 -0.286 0.000 1.342 386 M HN 0.040 nan 8.290 nan 0.000 0.405 387 V N 0.470 120.136 119.914 -0.413 0.000 2.295 387 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 387 V C 2.428 178.517 176.094 -0.007 0.000 1.049 387 V CA 2.370 64.502 62.300 -0.280 0.000 1.024 387 V CB -0.973 30.677 31.823 -0.288 0.000 0.648 387 V HN 0.569 nan 8.190 nan 0.000 0.447 388 R N 0.655 121.152 120.500 -0.005 0.000 2.105 388 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 388 R C 2.269 178.599 176.300 0.049 0.000 1.135 388 R CA 1.787 57.910 56.100 0.039 0.000 0.967 388 R CB -0.855 29.470 30.300 0.042 0.000 0.861 388 R HN 0.509 nan 8.270 nan 0.000 0.442 389 G N -0.169 108.657 108.800 0.044 0.000 2.479 389 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.220 389 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.220 389 G C 1.210 176.159 174.900 0.083 0.000 1.115 389 G CA 0.951 46.085 45.100 0.058 0.000 0.757 389 G HN 0.431 nan 8.290 nan 0.000 0.560 390 N N -0.443 118.333 118.700 0.127 0.000 2.336 390 N HA 0.083 4.823 4.740 -0.000 0.000 0.189 390 N C 1.810 177.374 175.510 0.091 0.000 1.113 390 N CA -0.180 52.949 53.050 0.133 0.000 0.858 390 N CB -0.036 38.601 38.487 0.249 0.000 0.970 390 N HN 0.157 nan 8.380 nan 0.000 0.471 391 L N 0.697 121.966 121.223 0.077 0.000 2.013 391 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 391 L C 2.043 178.937 176.870 0.041 0.000 1.073 391 L CA 2.115 56.990 54.840 0.058 0.000 0.753 391 L CB -1.200 40.888 42.059 0.048 0.000 0.890 391 L HN 0.194 nan 8.230 nan 0.000 0.432 392 A N -0.440 122.400 122.820 0.034 0.000 1.873 392 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 392 A C 2.472 180.067 177.584 0.019 0.000 1.193 392 A CA 2.448 54.499 52.037 0.023 0.000 0.629 392 A CB -1.385 17.627 19.000 0.020 0.000 0.826 392 A HN 0.635 nan 8.150 nan 0.000 0.447 393 A N -0.376 122.455 122.820 0.018 0.000 1.933 393 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 393 A C 2.500 180.088 177.584 0.007 0.000 1.175 393 A CA 2.184 54.225 52.037 0.007 0.000 0.628 393 A CB -1.011 17.987 19.000 -0.003 0.000 0.814 393 A HN 1.147 nan 8.150 nan 0.000 0.444 394 A N -0.719 122.114 122.820 0.021 0.000 1.933 394 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 394 A C 2.178 179.774 177.584 0.019 0.000 1.175 394 A CA 1.761 53.812 52.037 0.024 0.000 0.628 394 A CB -0.507 18.522 19.000 0.048 0.000 0.814 394 A HN 0.522 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 -0.094 4.386 4.480 -0.000 0.000 0.263 395 M C 1.378 177.683 176.300 0.009 0.000 1.071 395 M CA 0.784 56.093 55.300 0.014 0.000 1.096 395 M CB 0.023 32.632 32.600 0.015 0.000 1.408 395 M HN 0.376 nan 8.290 nan 0.000 0.463 396 Q N -0.664 119.139 119.800 0.006 0.000 2.280 396 Q HA 0.192 4.532 4.340 -0.000 0.000 0.201 396 Q C 1.214 177.213 176.000 -0.001 0.000 0.890 396 Q CA 0.773 56.577 55.803 0.002 0.000 0.947 396 Q CB 0.924 29.662 28.738 -0.000 0.000 1.081 396 Q HN 0.687 nan 8.270 nan 0.000 0.502 397 G N 0.906 109.706 108.800 0.000 0.000 2.179 397 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.220 397 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.220 397 G C 0.282 175.177 174.900 -0.009 0.000 0.990 397 G CA -0.346 44.753 45.100 -0.002 0.000 0.646 397 G HN 0.322 nan 8.290 nan 0.000 0.517 398 L N 1.332 122.547 121.223 -0.015 0.000 2.648 398 L HA 0.514 4.854 4.340 -0.000 0.000 0.238 398 L C 0.436 177.286 176.870 -0.034 0.000 1.316 398 L CA -0.502 54.318 54.840 -0.034 0.000 1.241 398 L CB 0.236 42.268 42.059 -0.046 0.000 1.499 398 L HN 0.249 nan 8.230 nan 0.000 0.411 399 L N 1.733 122.948 121.223 -0.014 0.000 2.275 399 L HA 0.795 5.135 4.340 -0.000 0.000 0.288 399 L C -0.140 176.738 176.870 0.012 0.000 1.046 399 L CA 0.081 54.928 54.840 0.013 0.000 0.805 399 L CB 1.307 43.382 42.059 0.028 0.000 1.193 399 L HN 0.274 nan 8.230 nan 0.000 0.426 400 A N 6.025 128.874 122.820 0.049 0.000 2.486 400 A HA 0.785 5.105 4.320 -0.000 0.000 0.300 400 A C -1.621 176.097 177.584 0.223 0.000 1.048 400 A CA -0.557 51.531 52.037 0.086 0.000 0.696 400 A CB 1.227 20.205 19.000 -0.037 0.000 1.278 400 A HN 0.687 nan 8.150 nan 0.000 0.405 401 L N 2.934 124.261 121.223 0.174 0.000 2.356 401 L HA 0.517 4.857 4.340 -0.000 0.000 0.277 401 L C -2.541 174.413 176.870 0.141 0.000 0.996 401 L CA -2.012 52.926 54.840 0.164 0.000 0.822 401 L CB 2.646 44.786 42.059 0.134 0.000 1.256 401 L HN 0.454 nan 8.230 nan 0.000 0.413 402 P HA 0.378 nan 4.420 nan 0.000 0.284 402 P C -1.229 176.159 177.300 0.148 0.000 1.258 402 P CA -0.630 62.473 63.100 0.006 0.000 0.824 402 P CB 1.551 33.049 31.700 -0.337 0.000 1.038 403 L N 2.594 123.907 121.223 0.150 0.000 2.356 403 L HA 0.581 4.921 4.340 -0.000 0.000 0.277 403 L C -1.382 175.612 176.870 0.206 0.000 0.996 403 L CA -0.837 54.136 54.840 0.221 0.000 0.822 403 L CB 1.416 43.571 42.059 0.159 0.000 1.256 403 L HN 0.166 nan 8.230 nan 0.000 0.413 404 L N 5.124 126.527 121.223 0.300 0.000 2.313 404 L HA 0.922 5.262 4.340 -0.000 0.000 0.283 404 L C -0.679 176.357 176.870 0.277 0.000 1.013 404 L CA -0.067 54.938 54.840 0.274 0.000 0.816 404 L CB 1.432 43.693 42.059 0.338 0.000 1.236 404 L HN 0.761 nan 8.230 nan 0.000 0.419 405 A N 3.278 126.253 122.820 0.259 0.000 2.365 405 A HA 0.972 5.292 4.320 -0.000 0.000 0.318 405 A C -0.295 177.462 177.584 0.288 0.000 1.091 405 A CA 0.118 52.301 52.037 0.242 0.000 0.763 405 A CB 1.407 20.520 19.000 0.188 0.000 1.248 405 A HN 0.998 nan 8.150 nan 0.000 0.442 406 G N -0.701 108.239 108.800 0.234 0.000 2.660 406 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 406 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 406 G C -2.140 172.782 174.900 0.037 0.000 1.432 406 G CA -0.412 44.825 45.100 0.228 0.000 0.807 406 G HN 0.946 nan 8.290 nan 0.000 0.485 407 Y N 1.024 121.308 120.300 -0.027 0.000 2.326 407 Y HA 0.504 5.053 4.550 -0.000 0.000 0.331 407 Y C -0.820 174.943 175.900 -0.230 0.000 0.962 407 Y CA -0.908 57.130 58.100 -0.104 0.000 1.167 407 Y CB 2.010 40.525 38.460 0.092 0.000 1.148 407 Y HN 0.458 nan 8.280 nan 0.000 0.463 408 D N 6.791 126.794 120.400 -0.662 0.000 2.393 408 D HA 0.067 4.707 4.640 -0.000 0.000 0.232 408 D C 1.320 177.348 176.300 -0.452 0.000 1.192 408 D CA -0.101 53.589 54.000 -0.517 0.000 0.882 408 D CB 0.404 40.893 40.800 -0.518 0.000 1.038 408 D HN 0.721 nan 8.370 nan 0.000 0.499 409 I N 1.239 121.619 120.570 -0.318 0.000 2.567 409 I HA -0.168 4.002 4.170 -0.000 0.000 0.257 409 I C 0.653 176.816 176.117 0.077 0.000 1.184 409 I CA 0.923 62.137 61.300 -0.143 0.000 1.451 409 I CB -0.282 37.566 38.000 -0.253 0.000 1.089 409 I HN 0.226 nan 8.210 nan 0.000 0.441 410 H N 1.755 120.738 119.070 -0.145 0.000 2.539 410 H HA 0.485 5.041 4.556 -0.000 0.000 0.269 410 H C 1.180 176.442 175.328 -0.109 0.000 0.980 410 H CA -0.458 55.532 56.048 -0.096 0.000 1.152 410 H CB -0.398 29.327 29.762 -0.061 0.000 1.407 410 H HN 0.436 nan 8.280 nan 0.000 0.564 411 A N 0.262 123.047 122.820 -0.059 0.000 2.445 411 A HA 0.191 4.511 4.320 -0.000 0.000 0.242 411 A C 1.433 178.971 177.584 -0.076 0.000 1.075 411 A CA 0.268 52.239 52.037 -0.109 0.000 0.777 411 A CB 0.431 19.291 19.000 -0.232 0.000 1.013 411 A HN 0.351 nan 8.150 nan 0.000 0.493 412 S N 0.271 115.934 115.700 -0.062 0.000 2.345 412 S HA -0.100 4.370 4.470 -0.000 0.000 0.220 412 S C 0.752 175.324 174.600 -0.046 0.000 1.031 412 S CA 1.572 59.745 58.200 -0.044 0.000 0.996 412 S CB -0.196 62.983 63.200 -0.034 0.000 0.882 412 S HN 0.884 nan 8.310 nan 0.000 0.445 413 D N 1.449 121.813 120.400 -0.060 0.000 2.443 413 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 413 D C -2.149 174.107 176.300 -0.073 0.000 1.097 413 D CA -2.606 51.364 54.000 -0.050 0.000 0.865 413 D CB 1.339 42.114 40.800 -0.042 0.000 1.034 413 D HN -0.080 nan 8.370 nan 0.000 0.511 414 P HA -0.146 nan 4.420 nan 0.000 0.219 414 P C 1.286 178.596 177.300 0.018 0.000 1.146 414 P CA 0.784 63.884 63.100 0.001 0.000 0.808 414 P CB 0.341 32.095 31.700 0.090 0.000 0.779 415 Q N -0.365 119.436 119.800 0.001 0.000 2.124 415 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 415 Q C 1.485 177.461 176.000 -0.040 0.000 0.977 415 Q CA 1.816 57.620 55.803 0.001 0.000 0.850 415 Q CB -0.623 28.118 28.738 0.005 0.000 0.901 415 Q HN 0.365 nan 8.270 nan 0.000 0.429 416 S N -1.809 113.844 115.700 -0.077 0.000 2.651 416 S HA 0.503 4.972 4.470 -0.000 0.000 0.246 416 S C 1.057 175.540 174.600 -0.195 0.000 1.039 416 S CA 0.134 58.272 58.200 -0.104 0.000 1.013 416 S CB 0.818 63.978 63.200 -0.068 0.000 0.861 416 S HN 0.221 nan 8.310 nan 0.000 0.485 417 A N 1.193 123.827 122.820 -0.310 0.000 2.206 417 A HA 0.525 4.845 4.320 -0.000 0.000 0.211 417 A C 1.350 178.569 177.584 -0.608 0.000 1.158 417 A CA 0.271 51.965 52.037 -0.571 0.000 0.761 417 A CB -0.858 17.552 19.000 -0.984 0.000 0.801 417 A HN 0.695 nan 8.150 nan 0.000 0.473 418 G N 0.073 108.666 108.800 -0.344 0.000 2.491 418 G HA2 0.436 4.396 3.960 -0.000 0.000 0.238 418 G HA3 0.436 4.396 3.960 -0.000 0.000 0.238 418 G C -0.121 174.639 174.900 -0.233 0.000 1.277 418 G CA -0.351 44.624 45.100 -0.208 0.000 0.851 418 G HN 0.262 nan 8.290 nan 0.000 0.573 419 R N 0.996 121.364 120.500 -0.220 0.000 2.621 419 R HA 0.460 4.800 4.340 -0.000 0.000 0.284 419 R C -1.000 175.308 176.300 0.013 0.000 0.998 419 R CA -0.717 55.262 56.100 -0.201 0.000 0.895 419 R CB 2.172 32.096 30.300 -0.626 0.000 1.195 419 R HN 0.478 nan 8.270 nan 0.000 0.450 420 I N 2.216 122.824 120.570 0.062 0.000 2.466 420 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 420 I C -0.593 175.591 176.117 0.112 0.000 1.026 420 I CA -1.046 60.320 61.300 0.110 0.000 1.078 420 I CB 2.400 40.440 38.000 0.067 0.000 1.249 420 I HN 0.092 nan 8.210 nan 0.000 0.429 421 V N 4.518 124.519 119.914 0.144 0.000 2.577 421 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 421 V C -0.047 176.020 176.094 -0.045 0.000 1.042 421 V CA -0.582 61.731 62.300 0.022 0.000 0.872 421 V CB 1.926 33.751 31.823 0.002 0.000 0.998 421 V HN 0.848 nan 8.190 nan 0.000 0.423 422 S N 3.585 119.173 115.700 -0.187 0.000 2.638 422 S HA 0.903 5.373 4.470 -0.000 0.000 0.298 422 S C -1.040 173.320 174.600 -0.400 0.000 1.111 422 S CA -0.602 57.537 58.200 -0.102 0.000 1.027 422 S CB 1.695 64.884 63.200 -0.018 0.000 1.064 422 S HN 0.370 nan 8.310 nan 0.000 0.525 423 F N 0.449 120.426 119.950 0.046 0.000 2.578 423 F HA 0.476 5.003 4.527 -0.000 0.000 0.311 423 F C -0.164 175.652 175.800 0.026 0.000 1.094 423 F CA -0.825 57.201 58.000 0.044 0.000 0.923 423 F CB 1.914 40.913 39.000 -0.002 0.000 1.230 423 F HN 0.775 nan 8.300 nan 0.000 0.450 424 D N 0.836 121.346 120.400 0.183 0.000 2.487 424 D HA 0.537 5.177 4.640 -0.000 0.000 0.262 424 D C 0.621 176.993 176.300 0.120 0.000 1.130 424 D CA -0.668 53.399 54.000 0.111 0.000 1.038 424 D CB 1.096 41.923 40.800 0.045 0.000 1.142 424 D HN 0.516 nan 8.370 nan 0.000 0.575 425 A N -0.481 122.391 122.820 0.086 0.000 2.119 425 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 425 A C 1.821 179.450 177.584 0.076 0.000 1.153 425 A CA 1.295 53.384 52.037 0.086 0.000 0.692 425 A CB -0.924 18.117 19.000 0.068 0.000 0.799 425 A HN 0.652 nan 8.150 nan 0.000 0.458 426 A N -1.971 120.887 122.820 0.064 0.000 2.345 426 A HA 0.459 4.779 4.320 -0.000 0.000 0.225 426 A C 1.580 179.206 177.584 0.070 0.000 1.243 426 A CA 0.993 53.062 52.037 0.054 0.000 0.875 426 A CB -0.619 18.401 19.000 0.032 0.000 0.929 426 A HN 1.715 nan 8.150 nan 0.000 0.502 427 G N -1.485 107.378 108.800 0.105 0.000 2.175 427 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.244 427 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.244 427 G C 0.719 175.756 174.900 0.228 0.000 0.982 427 G CA 0.100 45.296 45.100 0.160 0.000 0.641 427 G HN 1.401 nan 8.290 nan 0.000 0.527 428 G N 0.403 109.274 108.800 0.118 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 0.493 175.421 174.900 0.047 0.000 1.291 428 G CA 0.385 45.482 45.100 -0.005 0.000 0.863 428 G HN 1.083 nan 8.290 nan 0.000 0.560 429 W N 1.174 122.378 121.300 -0.161 0.000 2.950 429 W HA 0.645 5.305 4.660 -0.000 0.000 0.340 429 W C -1.307 175.017 176.519 -0.325 0.000 1.139 429 W CA -1.577 55.508 57.345 -0.433 0.000 1.188 429 W CB 1.498 30.635 29.460 -0.539 0.000 1.426 429 W HN 0.486 nan 8.180 nan 0.000 0.531 430 N N 1.531 120.158 118.700 -0.120 0.000 2.454 430 N HA 0.387 5.127 4.740 -0.000 0.000 0.291 430 N C -1.532 173.993 175.510 0.025 0.000 1.079 430 N CA -0.505 52.496 53.050 -0.082 0.000 0.893 430 N CB 1.762 40.160 38.487 -0.149 0.000 1.512 430 N HN 0.446 nan 8.380 nan 0.000 0.497 431 I N 1.939 122.598 120.570 0.147 0.000 2.421 431 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 431 I C 0.566 176.697 176.117 0.022 0.000 1.089 431 I CA -0.249 61.118 61.300 0.113 0.000 1.354 431 I CB 0.417 38.523 38.000 0.177 0.000 1.413 431 I HN 0.552 nan 8.210 nan 0.000 0.513 432 E N 6.133 126.328 120.200 -0.008 0.000 2.376 432 E HA 0.003 4.353 4.350 -0.000 0.000 0.266 432 E C 0.176 176.737 176.600 -0.066 0.000 1.009 432 E CA 0.557 56.921 56.400 -0.060 0.000 0.902 432 E CB 0.635 30.288 29.700 -0.078 0.000 0.972 432 E HN 0.525 nan 8.360 nan 0.000 0.439 433 E N 3.158 123.303 120.200 -0.090 0.000 2.526 433 E HA 0.071 4.421 4.350 -0.000 0.000 0.208 433 E C 0.168 176.705 176.600 -0.104 0.000 0.997 433 E CA 0.050 56.404 56.400 -0.076 0.000 0.961 433 E CB 0.511 30.178 29.700 -0.055 0.000 1.030 433 E HN 0.566 nan 8.360 nan 0.000 0.483 434 E N -0.077 120.008 120.200 -0.192 0.000 2.476 434 E HA 0.111 4.461 4.350 -0.000 0.000 0.196 434 E C 0.945 177.308 176.600 -0.394 0.000 1.029 434 E CA 0.298 56.537 56.400 -0.267 0.000 0.896 434 E CB 0.990 30.474 29.700 -0.360 0.000 1.012 434 E HN 0.336 nan 8.360 nan 0.000 0.475 435 G N 1.286 109.903 108.800 -0.304 0.000 2.254 435 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.225 435 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.225 435 G C -0.097 174.612 174.900 -0.318 0.000 1.003 435 G CA 0.391 45.325 45.100 -0.276 0.000 0.622 435 G HN 0.315 nan 8.290 nan 0.000 0.507 436 Y N -1.599 118.498 120.300 -0.339 0.000 2.670 436 Y HA 0.878 5.428 4.550 -0.000 0.000 0.334 436 Y C -0.677 175.156 175.900 -0.111 0.000 1.185 436 Y CA -1.123 56.847 58.100 -0.216 0.000 1.053 436 Y CB 0.997 39.280 38.460 -0.295 0.000 1.298 436 Y HN 0.491 nan 8.280 nan 0.000 0.459 437 Q N 1.297 121.208 119.800 0.185 0.000 2.687 437 Q HA 0.873 5.213 4.340 -0.000 0.000 0.295 437 Q C -2.101 173.989 176.000 0.150 0.000 0.920 437 Q CA -0.125 55.750 55.803 0.121 0.000 0.766 437 Q CB 2.484 31.243 28.738 0.035 0.000 1.467 437 Q HN 1.447 nan 8.270 nan 0.000 0.415 438 A N 0.581 123.470 122.820 0.113 0.000 2.604 438 A HA 0.831 5.151 4.320 -0.000 0.000 0.295 438 A C -1.754 175.877 177.584 0.077 0.000 1.067 438 A CA -0.179 51.917 52.037 0.098 0.000 0.683 438 A CB 1.764 20.822 19.000 0.097 0.000 1.281 438 A HN 0.830 nan 8.150 nan 0.000 0.407 439 V N 0.481 120.441 119.914 0.077 0.000 3.007 439 V HA 0.928 5.048 4.120 -0.000 0.000 0.311 439 V C 0.273 176.404 176.094 0.062 0.000 1.120 439 V CA 1.120 63.461 62.300 0.069 0.000 0.980 439 V CB 1.871 33.746 31.823 0.087 0.000 1.033 439 V HN 2.900 nan 8.190 nan 0.000 0.429 440 G N 3.233 112.065 108.800 0.052 0.000 2.462 440 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.685 440 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.685 440 G C 0.587 175.512 174.900 0.042 0.000 1.295 440 G CA 0.380 45.509 45.100 0.049 0.000 0.941 440 G HN 2.010 nan 8.290 nan 0.000 0.554 441 S N -1.282 114.447 115.700 0.049 0.000 2.465 441 S HA 0.160 4.630 4.470 -0.000 0.000 0.241 441 S C 1.981 176.640 174.600 0.097 0.000 1.000 441 S CA 1.966 60.201 58.200 0.058 0.000 0.964 441 S CB 0.039 63.276 63.200 0.062 0.000 0.763 441 S HN 2.155 nan 8.310 nan 0.000 0.512 442 G N 0.917 109.790 108.800 0.121 0.000 3.453 442 G HA2 0.271 4.231 3.960 -0.000 0.000 0.263 442 G HA3 0.271 4.231 3.960 -0.000 0.000 0.263 442 G C 1.186 176.168 174.900 0.137 0.000 1.060 442 G CA 0.306 45.549 45.100 0.237 0.000 0.793 442 G HN 0.610 nan 8.290 nan 0.000 0.532 443 S N 0.517 116.240 115.700 0.038 0.000 2.382 443 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 443 S C 2.183 176.765 174.600 -0.031 0.000 1.027 443 S CA 0.747 58.961 58.200 0.022 0.000 0.991 443 S CB -0.234 62.980 63.200 0.023 0.000 0.823 443 S HN 0.104 nan 8.310 nan 0.000 0.469 444 L N 0.677 121.797 121.223 -0.172 0.000 2.012 444 L HA 0.071 4.411 4.340 -0.000 0.000 0.210 444 L C 2.359 179.108 176.870 -0.201 0.000 1.073 444 L CA 1.655 56.341 54.840 -0.257 0.000 0.748 444 L CB -1.182 40.590 42.059 -0.478 0.000 0.891 444 L HN 0.268 nan 8.230 nan 0.000 0.431 445 F N -0.743 119.219 119.950 0.021 0.000 2.171 445 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 445 F C 2.448 178.256 175.800 0.014 0.000 1.090 445 F CA 0.963 58.973 58.000 0.016 0.000 1.293 445 F CB -1.415 37.590 39.000 0.009 0.000 1.013 445 F HN 0.069 nan 8.300 nan 0.000 0.486 446 A N 0.028 122.957 122.820 0.181 0.000 1.898 446 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 446 A C 2.253 179.856 177.584 0.032 0.000 1.181 446 A CA 1.484 53.581 52.037 0.101 0.000 0.620 446 A CB -0.570 18.485 19.000 0.092 0.000 0.819 446 A HN 0.313 nan 8.150 nan 0.000 0.442 447 K N -0.240 120.187 120.400 0.045 0.000 2.103 447 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 447 K C 2.249 178.864 176.600 0.024 0.000 1.052 447 K CA 1.289 57.611 56.287 0.059 0.000 0.945 447 K CB -0.112 32.481 32.500 0.155 0.000 0.722 447 K HN 0.404 nan 8.250 nan 0.000 0.443 448 S N 0.444 116.170 115.700 0.043 0.000 2.402 448 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 448 S C 1.966 176.583 174.600 0.029 0.000 1.021 448 S CA 1.117 59.347 58.200 0.049 0.000 0.974 448 S CB -0.074 63.167 63.200 0.069 0.000 0.800 448 S HN 0.286 nan 8.310 nan 0.000 0.484 449 S N 1.296 117.010 115.700 0.024 0.000 2.355 449 S HA 0.026 4.496 4.470 -0.000 0.000 0.222 449 S C 1.905 176.463 174.600 -0.070 0.000 1.031 449 S CA 0.972 59.176 58.200 0.007 0.000 0.993 449 S CB -0.289 62.934 63.200 0.039 0.000 0.859 449 S HN 0.433 nan 8.310 nan 0.000 0.453 450 M N 0.917 120.396 119.600 -0.202 0.000 2.229 450 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 450 M C 2.302 178.355 176.300 -0.411 0.000 1.063 450 M CA 1.277 56.322 55.300 -0.424 0.000 1.114 450 M CB -0.347 31.721 32.600 -0.887 0.000 1.387 450 M HN 0.307 nan 8.290 nan 0.000 0.420 451 K N 0.571 120.810 120.400 -0.267 0.000 2.113 451 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 451 K C 1.789 178.428 176.600 0.064 0.000 1.047 451 K CA 1.327 57.633 56.287 0.033 0.000 0.928 451 K CB 0.158 32.722 32.500 0.107 0.000 0.716 451 K HN 0.150 nan 8.250 nan 0.000 0.446 452 K N 0.077 120.492 120.400 0.025 0.000 2.262 452 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 452 K C 1.938 178.562 176.600 0.041 0.000 1.049 452 K CA 0.640 56.951 56.287 0.041 0.000 0.979 452 K CB 0.258 32.777 32.500 0.032 0.000 0.773 452 K HN 0.248 nan 8.250 nan 0.000 0.474 453 L N -0.699 120.541 121.223 0.028 0.000 2.513 453 L HA 0.057 4.397 4.340 -0.000 0.000 0.222 453 L C 2.053 178.965 176.870 0.071 0.000 1.096 453 L CA 0.083 54.942 54.840 0.032 0.000 0.857 453 L CB -0.254 41.812 42.059 0.012 0.000 1.026 453 L HN -0.011 nan 8.230 nan 0.000 0.469 454 Y N 1.746 122.023 120.300 -0.039 0.000 2.315 454 Y HA -0.282 4.268 4.550 -0.000 0.000 0.288 454 Y C 2.810 178.741 175.900 0.052 0.000 1.154 454 Y CA 1.252 59.361 58.100 0.014 0.000 1.229 454 Y CB -0.213 38.295 38.460 0.080 0.000 0.980 454 Y HN 0.271 nan 8.280 nan 0.000 0.540 455 S N -0.762 114.939 115.700 0.002 0.000 2.469 455 S HA -0.231 4.239 4.470 -0.000 0.000 0.238 455 S C 1.550 176.090 174.600 -0.100 0.000 0.998 455 S CA 1.315 59.475 58.200 -0.066 0.000 0.957 455 S CB -0.505 62.701 63.200 0.009 0.000 0.764 455 S HN 0.684 nan 8.310 nan 0.000 0.514 456 Q N 0.600 120.352 119.800 -0.081 0.000 2.451 456 Q HA 0.217 4.557 4.340 -0.000 0.000 0.206 456 Q C -0.372 175.571 176.000 -0.095 0.000 0.947 456 Q CA 0.084 55.846 55.803 -0.068 0.000 0.937 456 Q CB 0.163 28.878 28.738 -0.038 0.000 1.025 456 Q HN 0.409 nan 8.270 nan 0.000 0.511 457 V N 1.843 121.653 119.914 -0.173 0.000 2.427 457 V HA 0.042 4.162 4.120 -0.000 0.000 0.268 457 V C 1.021 177.040 176.094 -0.123 0.000 1.046 457 V CA 0.730 62.937 62.300 -0.156 0.000 0.970 457 V CB 0.930 32.619 31.823 -0.224 0.000 1.001 457 V HN 0.365 nan 8.190 nan 0.000 0.476 458 T N -0.700 113.823 114.554 -0.051 0.000 2.993 458 T HA 0.245 4.595 4.350 -0.000 0.000 0.260 458 T C 0.071 174.797 174.700 0.042 0.000 0.939 458 T CA 0.267 62.360 62.100 -0.012 0.000 0.886 458 T CB 0.423 69.278 68.868 -0.023 0.000 1.209 458 T HN 0.674 nan 8.240 nan 0.000 0.518 459 D N -0.603 119.803 120.400 0.011 0.000 2.677 459 D HA 0.467 5.107 4.640 -0.000 0.000 0.298 459 D C 1.352 177.437 176.300 -0.358 0.000 1.250 459 D CA -0.231 53.763 54.000 -0.010 0.000 0.888 459 D CB 0.609 41.389 40.800 -0.032 0.000 1.397 459 D HN -0.012 nan 8.370 nan 0.000 0.461 460 G N -0.563 107.808 108.800 -0.715 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 0.977 175.553 174.900 -0.541 0.000 1.141 460 G CA 1.013 45.363 45.100 -1.249 0.000 0.763 460 G HN 0.563 nan 8.290 nan 0.000 0.554 461 D N 0.677 120.901 120.400 -0.295 0.000 2.097 461 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 461 D C 2.983 179.196 176.300 -0.145 0.000 0.984 461 D CA 1.612 55.508 54.000 -0.174 0.000 0.826 461 D CB -0.114 40.617 40.800 -0.115 0.000 0.973 461 D HN 0.413 nan 8.370 nan 0.000 0.460 462 S N -0.397 115.222 115.700 -0.134 0.000 2.406 462 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 462 S C 2.224 176.780 174.600 -0.075 0.000 1.020 462 S CA 1.190 59.337 58.200 -0.088 0.000 0.965 462 S CB -0.652 62.505 63.200 -0.071 0.000 0.798 462 S HN 0.235 nan 8.310 nan 0.000 0.488 463 G N 2.053 110.782 108.800 -0.117 0.000 2.418 463 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 463 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 463 G C 1.358 176.250 174.900 -0.014 0.000 1.158 463 G CA 0.990 46.070 45.100 -0.033 0.000 0.771 463 G HN 0.466 nan 8.290 nan 0.000 0.545 464 L N 0.609 121.782 121.223 -0.083 0.000 2.046 464 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 464 L C 2.722 179.580 176.870 -0.019 0.000 1.077 464 L CA 2.143 56.959 54.840 -0.040 0.000 0.747 464 L CB -0.569 41.448 42.059 -0.071 0.000 0.896 464 L HN 0.255 nan 8.230 nan 0.000 0.432 465 R N -1.093 119.385 120.500 -0.036 0.000 2.073 465 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 465 R C 2.079 178.375 176.300 -0.006 0.000 1.134 465 R CA 1.940 58.023 56.100 -0.028 0.000 0.952 465 R CB -0.352 29.923 30.300 -0.042 0.000 0.850 465 R HN 0.338 nan 8.270 nan 0.000 0.433 466 V N 1.115 121.033 119.914 0.007 0.000 2.343 466 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 466 V C 2.487 178.605 176.094 0.040 0.000 1.051 466 V CA 1.857 64.173 62.300 0.026 0.000 1.036 466 V CB -0.664 31.191 31.823 0.053 0.000 0.654 466 V HN 0.564 nan 8.190 nan 0.000 0.451 467 A N -0.180 122.672 122.820 0.054 0.000 1.877 467 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 467 A C 2.381 180.004 177.584 0.064 0.000 1.186 467 A CA 2.174 54.250 52.037 0.065 0.000 0.620 467 A CB -0.715 18.331 19.000 0.077 0.000 0.822 467 A HN 0.341 nan 8.150 nan 0.000 0.443 468 V N -0.071 119.877 119.914 0.056 0.000 2.427 468 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 468 V C 2.490 178.644 176.094 0.100 0.000 1.051 468 V CA 2.289 64.634 62.300 0.075 0.000 1.048 468 V CB -0.680 31.174 31.823 0.052 0.000 0.666 468 V HN 0.785 nan 8.190 nan 0.000 0.456 469 E N 0.197 120.435 120.200 0.063 0.000 2.150 469 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 469 E C 2.223 178.896 176.600 0.123 0.000 0.985 469 E CA 1.114 57.559 56.400 0.074 0.000 0.814 469 E CB -0.198 29.507 29.700 0.009 0.000 0.752 469 E HN 0.570 nan 8.360 nan 0.000 0.466 470 A N 0.758 123.628 122.820 0.083 0.000 1.902 470 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 470 A C 2.042 179.688 177.584 0.104 0.000 1.181 470 A CA 0.976 53.058 52.037 0.075 0.000 0.623 470 A CB -0.541 18.478 19.000 0.031 0.000 0.818 470 A HN 0.301 nan 8.150 nan 0.000 0.443 471 L N -1.747 119.541 121.223 0.108 0.000 2.042 471 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 471 L C 2.318 179.254 176.870 0.110 0.000 1.076 471 L CA 1.889 56.791 54.840 0.103 0.000 0.749 471 L CB -1.415 40.705 42.059 0.101 0.000 0.893 471 L HN 0.607 nan 8.230 nan 0.000 0.432 472 Y N 0.470 120.787 120.300 0.028 0.000 2.145 472 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 472 Y C 2.416 178.316 175.900 0.000 0.000 1.145 472 Y CA 1.922 60.032 58.100 0.017 0.000 1.148 472 Y CB -0.056 38.416 38.460 0.019 0.000 0.981 472 Y HN 0.258 nan 8.280 nan 0.000 0.507 473 D N -0.123 120.382 120.400 0.175 0.000 2.144 473 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 473 D C 2.249 178.538 176.300 -0.020 0.000 0.984 473 D CA 1.313 55.360 54.000 0.078 0.000 0.834 473 D CB -0.445 40.426 40.800 0.118 0.000 0.955 473 D HN 0.489 nan 8.370 nan 0.000 0.465 474 A N 1.119 123.964 122.820 0.041 0.000 1.902 474 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 474 A C 2.319 179.863 177.584 -0.065 0.000 1.181 474 A CA 2.226 54.305 52.037 0.070 0.000 0.623 474 A CB -0.622 18.450 19.000 0.120 0.000 0.818 474 A HN 0.242 nan 8.150 nan 0.000 0.443 475 A N -0.516 122.233 122.820 -0.118 0.000 1.969 475 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 475 A C 1.833 179.265 177.584 -0.254 0.000 1.169 475 A CA 1.922 53.855 52.037 -0.174 0.000 0.635 475 A CB -0.565 18.315 19.000 -0.200 0.000 0.810 475 A HN 0.472 nan 8.150 nan 0.000 0.445 476 D N -0.011 120.195 120.400 -0.324 0.000 2.144 476 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 476 D C 0.859 176.972 176.300 -0.312 0.000 0.984 476 D CA 1.462 55.275 54.000 -0.311 0.000 0.834 476 D CB -0.047 40.594 40.800 -0.265 0.000 0.955 476 D HN 0.407 nan 8.370 nan 0.000 0.465 477 D N -0.916 119.207 120.400 -0.461 0.000 2.417 477 D HA 0.045 4.684 4.640 -0.000 0.000 0.207 477 D C -0.336 175.571 176.300 -0.655 0.000 1.075 477 D CA 0.088 53.644 54.000 -0.741 0.000 0.851 477 D CB 0.486 40.404 40.800 -1.469 0.000 0.976 477 D HN 0.196 nan 8.370 nan 0.000 0.505 478 D N -0.038 120.151 120.400 -0.352 0.000 2.505 478 D HA 0.071 4.710 4.640 -0.000 0.000 0.250 478 D C 1.144 177.409 176.300 -0.057 0.000 1.164 478 D CA -0.453 53.503 54.000 -0.074 0.000 0.870 478 D CB 1.455 42.341 40.800 0.143 0.000 1.160 478 D HN -0.193 nan 8.370 nan 0.000 0.549 479 S N 2.500 118.175 115.700 -0.042 0.000 2.474 479 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 479 S C 1.719 176.306 174.600 -0.022 0.000 0.997 479 S CA 0.644 58.819 58.200 -0.042 0.000 0.949 479 S CB -0.086 63.094 63.200 -0.033 0.000 0.766 479 S HN 0.438 nan 8.310 nan 0.000 0.517 480 A N 0.613 123.434 122.820 0.002 0.000 2.251 480 A HA 0.351 4.671 4.320 -0.000 0.000 0.209 480 A C 0.857 178.446 177.584 0.007 0.000 1.187 480 A CA 0.203 52.245 52.037 0.009 0.000 0.823 480 A CB -0.215 18.800 19.000 0.025 0.000 0.846 480 A HN 0.444 nan 8.150 nan 0.000 0.486 481 T N 0.264 114.817 114.554 -0.001 0.000 2.797 481 T HA 0.537 4.887 4.350 -0.000 0.000 0.279 481 T C 0.254 174.932 174.700 -0.038 0.000 0.991 481 T CA -0.036 62.061 62.100 -0.005 0.000 0.979 481 T CB 1.588 70.466 68.868 0.016 0.000 0.943 481 T HN 0.307 nan 8.240 nan 0.000 0.444 482 G N 1.379 110.158 108.800 -0.035 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 0.370 175.229 174.900 -0.067 0.000 1.140 482 G CA -0.599 44.467 45.100 -0.056 0.000 0.860 482 G HN 0.865 nan 8.290 nan 0.000 0.470 483 G N 1.392 110.129 108.800 -0.104 0.000 2.557 483 G HA2 0.579 4.539 3.960 -0.000 0.000 0.292 483 G HA3 0.579 4.539 3.960 -0.000 0.000 0.292 483 G C -2.399 172.460 174.900 -0.068 0.000 1.237 483 G CA -1.114 43.918 45.100 -0.113 0.000 0.978 483 G HN 0.528 nan 8.290 nan 0.000 0.498 484 P HA 0.098 nan 4.420 nan 0.000 0.262 484 P C -0.810 176.364 177.300 -0.211 0.000 1.182 484 P CA 0.113 63.168 63.100 -0.074 0.000 0.761 484 P CB 0.712 32.525 31.700 0.188 0.000 0.795 485 D N 3.387 123.530 120.400 -0.428 0.000 2.473 485 D HA 0.103 4.743 4.640 -0.000 0.000 0.226 485 D C 0.619 176.694 176.300 -0.375 0.000 1.089 485 D CA -0.361 53.452 54.000 -0.313 0.000 0.883 485 D CB 0.499 41.152 40.800 -0.244 0.000 1.029 485 D HN -0.025 nan 8.370 nan 0.000 0.517 486 L N 3.752 124.863 121.223 -0.187 0.000 2.217 486 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 486 L C 2.352 179.198 176.870 -0.039 0.000 1.107 486 L CA 0.736 55.536 54.840 -0.067 0.000 0.783 486 L CB -0.443 41.639 42.059 0.038 0.000 0.919 486 L HN 0.340 nan 8.230 nan 0.000 0.442 487 V N -0.581 119.300 119.914 -0.055 0.000 2.307 487 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 487 V C 2.482 178.553 176.094 -0.038 0.000 1.045 487 V CA 1.639 63.919 62.300 -0.034 0.000 1.024 487 V CB -0.444 31.359 31.823 -0.033 0.000 0.651 487 V HN 0.396 nan 8.190 nan 0.000 0.449 488 R N -0.212 120.245 120.500 -0.073 0.000 2.246 488 R HA 0.222 4.562 4.340 -0.000 0.000 0.199 488 R C 1.433 177.696 176.300 -0.060 0.000 0.984 488 R CA 0.649 56.712 56.100 -0.062 0.000 1.015 488 R CB 0.093 30.349 30.300 -0.073 0.000 0.930 488 R HN 0.588 nan 8.270 nan 0.000 0.475 489 G N 2.054 110.787 108.800 -0.112 0.000 2.289 489 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 489 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 489 G C -0.139 174.690 174.900 -0.119 0.000 1.089 489 G CA -0.093 44.983 45.100 -0.040 0.000 0.939 489 G HN 0.223 nan 8.290 nan 0.000 0.499 490 I N -0.459 119.844 120.570 -0.444 0.000 2.406 490 I HA 0.711 4.881 4.170 -0.000 0.000 0.290 490 I C 0.012 175.779 176.117 -0.584 0.000 0.999 490 I CA -1.001 60.122 61.300 -0.295 0.000 1.124 490 I CB 1.248 39.147 38.000 -0.168 0.000 1.289 490 I HN 0.025 nan 8.210 nan 0.000 0.441 491 F N 5.207 125.164 119.950 0.012 0.000 2.631 491 F HA 0.591 5.118 4.527 0.000 0.000 0.328 491 F C -2.284 173.524 175.800 0.013 0.000 1.067 491 F CA -2.481 55.530 58.000 0.018 0.000 0.969 491 F CB 0.947 39.959 39.000 0.019 0.000 1.332 491 F HN 0.183 nan 8.300 nan 0.000 0.490 492 P HA 0.104 nan 4.420 nan 0.000 0.268 492 P C -0.498 176.865 177.300 0.106 0.000 1.208 492 P CA -0.147 63.025 63.100 0.120 0.000 0.777 492 P CB 0.385 32.155 31.700 0.116 0.000 0.875 493 T N -1.266 113.321 114.554 0.055 0.000 2.943 493 T HA 0.809 5.159 4.350 -0.000 0.000 0.284 493 T C -0.577 174.139 174.700 0.028 0.000 1.015 493 T CA -0.787 61.333 62.100 0.034 0.000 1.042 493 T CB 1.451 70.319 68.868 -0.000 0.000 1.055 493 T HN 0.466 nan 8.240 nan 0.000 0.500 494 A N 1.136 123.971 122.820 0.025 0.000 2.549 494 A HA 0.731 5.051 4.320 -0.000 0.000 0.297 494 A C -1.193 176.411 177.584 0.035 0.000 1.061 494 A CA -0.803 51.254 52.037 0.033 0.000 0.690 494 A CB 1.822 20.843 19.000 0.035 0.000 1.287 494 A HN 0.901 nan 8.150 nan 0.000 0.402 495 V N 2.403 122.349 119.914 0.052 0.000 2.656 495 V HA 0.527 4.647 4.120 -0.000 0.000 0.307 495 V C -0.538 175.607 176.094 0.086 0.000 1.051 495 V CA -0.376 61.961 62.300 0.061 0.000 0.893 495 V CB 1.801 33.667 31.823 0.071 0.000 0.999 495 V HN 0.770 nan 8.190 nan 0.000 0.426 496 I N 5.087 125.706 120.570 0.082 0.000 2.474 496 I HA 0.551 4.721 4.170 -0.000 0.000 0.294 496 I C -0.927 175.259 176.117 0.114 0.000 1.005 496 I CA -0.563 60.812 61.300 0.126 0.000 1.113 496 I CB 2.001 40.062 38.000 0.101 0.000 1.289 496 I HN 0.456 nan 8.210 nan 0.000 0.436 497 I N 5.381 126.046 120.570 0.157 0.000 2.447 497 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 497 I C -0.991 175.164 176.117 0.063 0.000 1.023 497 I CA -0.528 60.833 61.300 0.102 0.000 1.083 497 I CB 1.742 39.836 38.000 0.157 0.000 1.245 497 I HN 0.542 nan 8.210 nan 0.000 0.434 498 D N 4.769 125.107 120.400 -0.102 0.000 2.904 498 D HA 0.459 5.099 4.640 -0.000 0.000 0.290 498 D C 0.930 176.731 176.300 -0.832 0.000 1.180 498 D CA -0.466 53.294 54.000 -0.400 0.000 1.065 498 D CB 0.645 41.368 40.800 -0.128 0.000 1.386 498 D HN 0.340 nan 8.370 nan 0.000 0.599 499 A N -0.623 121.681 122.820 -0.860 0.000 2.024 499 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 499 A C 1.237 178.778 177.584 -0.070 0.000 1.164 499 A CA 1.662 53.372 52.037 -0.544 0.000 0.643 499 A CB -0.769 18.122 19.000 -0.180 0.000 0.806 499 A HN 0.510 nan 8.150 nan 0.000 0.451 500 D N -0.818 119.523 120.400 -0.098 0.000 2.340 500 D HA 0.348 4.988 4.640 -0.000 0.000 0.220 500 D C 1.097 177.305 176.300 -0.154 0.000 1.039 500 D CA 1.249 55.218 54.000 -0.052 0.000 0.866 500 D CB 0.159 40.929 40.800 -0.049 0.000 0.913 500 D HN 0.617 nan 8.370 nan 0.000 0.523 501 G N 0.410 109.050 108.800 -0.266 0.000 2.566 501 G HA2 0.107 4.066 3.960 -0.000 0.000 0.599 501 G HA3 0.107 4.066 3.960 -0.000 0.000 0.599 501 G C -0.649 174.082 174.900 -0.281 0.000 1.292 501 G CA -0.505 44.234 45.100 -0.602 0.000 0.922 501 G HN 0.337 nan 8.290 nan 0.000 0.514 502 A N -0.687 121.980 122.820 -0.255 0.000 2.366 502 A HA 0.851 5.171 4.320 -0.000 0.000 0.272 502 A C 0.642 178.191 177.584 -0.058 0.000 1.135 502 A CA 0.456 52.444 52.037 -0.082 0.000 0.804 502 A CB 0.550 19.533 19.000 -0.028 0.000 1.064 502 A HN 2.394 nan 8.150 nan 0.000 0.499 503 V N 0.236 120.140 119.914 -0.017 0.000 2.841 503 V HA 0.518 4.638 4.120 -0.000 0.000 0.310 503 V C -0.819 175.282 176.094 0.013 0.000 1.090 503 V CA -1.178 61.117 62.300 -0.009 0.000 0.930 503 V CB 1.948 33.760 31.823 -0.017 0.000 1.014 503 V HN 0.734 nan 8.190 nan 0.000 0.425 504 D N 2.508 122.916 120.400 0.014 0.000 2.425 504 D HA 0.302 4.942 4.640 -0.000 0.000 0.247 504 D C 0.068 176.374 176.300 0.010 0.000 1.147 504 D CA 0.286 54.298 54.000 0.019 0.000 0.879 504 D CB 1.973 42.786 40.800 0.023 0.000 1.179 504 D HN 0.549 nan 8.370 nan 0.000 0.456 505 V N 4.954 124.875 119.914 0.011 0.000 2.555 505 V HA 0.128 4.248 4.120 -0.000 0.000 0.286 505 V C -1.837 174.252 176.094 -0.008 0.000 1.044 505 V CA -1.301 60.998 62.300 -0.002 0.000 1.026 505 V CB 0.815 32.636 31.823 -0.003 0.000 0.981 505 V HN 0.414 nan 8.190 nan 0.000 0.480 506 P HA 0.072 nan 4.420 nan 0.000 0.268 506 P C 0.901 178.176 177.300 -0.041 0.000 1.204 506 P CA -0.027 63.059 63.100 -0.024 0.000 0.768 506 P CB 0.595 32.276 31.700 -0.032 0.000 0.842 507 E N 2.557 122.739 120.200 -0.029 0.000 2.114 507 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 507 E C 1.535 178.037 176.600 -0.163 0.000 1.008 507 E CA 2.039 58.409 56.400 -0.050 0.000 0.810 507 E CB -0.137 29.574 29.700 0.018 0.000 0.739 507 E HN 0.517 nan 8.360 nan 0.000 0.456 508 S N 0.221 115.845 115.700 -0.125 0.000 2.383 508 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 508 S C 2.095 176.584 174.600 -0.184 0.000 1.030 508 S CA 1.279 59.384 58.200 -0.158 0.000 1.002 508 S CB -0.375 62.771 63.200 -0.091 0.000 0.829 508 S HN 0.282 nan 8.310 nan 0.000 0.467 509 R N 0.693 121.110 120.500 -0.138 0.000 2.090 509 R HA 0.207 4.547 4.340 -0.000 0.000 0.228 509 R C 2.222 178.430 176.300 -0.153 0.000 1.110 509 R CA 1.265 57.292 56.100 -0.123 0.000 0.973 509 R CB -0.338 29.912 30.300 -0.084 0.000 0.869 509 R HN 0.512 nan 8.270 nan 0.000 0.440 510 I N 0.433 120.899 120.570 -0.174 0.000 2.315 510 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 510 I C 2.439 178.356 176.117 -0.333 0.000 1.117 510 I CA 1.085 62.285 61.300 -0.167 0.000 1.404 510 I CB -0.257 37.694 38.000 -0.081 0.000 1.071 510 I HN 0.247 nan 8.210 nan 0.000 0.419 511 A N 0.336 122.747 122.820 -0.681 0.000 1.902 511 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 511 A C 2.321 179.649 177.584 -0.428 0.000 1.181 511 A CA 1.999 53.359 52.037 -1.129 0.000 0.623 511 A CB -0.636 17.597 19.000 -1.277 0.000 0.818 511 A HN 0.505 nan 8.150 nan 0.000 0.443 512 E N -0.635 119.398 120.200 -0.278 0.000 2.051 512 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 512 E C 1.824 178.358 176.600 -0.110 0.000 0.991 512 E CA 1.168 57.478 56.400 -0.150 0.000 0.799 512 E CB -0.163 29.465 29.700 -0.121 0.000 0.748 512 E HN 0.348 nan 8.360 nan 0.000 0.449 513 L N 1.087 122.244 121.223 -0.111 0.000 2.012 513 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 513 L C 2.532 179.365 176.870 -0.061 0.000 1.073 513 L CA 2.097 56.891 54.840 -0.077 0.000 0.748 513 L CB -1.457 40.564 42.059 -0.063 0.000 0.891 513 L HN 0.239 nan 8.230 nan 0.000 0.431 514 A N -0.827 121.976 122.820 -0.029 0.000 1.883 514 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 514 A C 2.492 180.085 177.584 0.015 0.000 1.186 514 A CA 1.827 53.897 52.037 0.055 0.000 0.624 514 A CB -0.486 18.674 19.000 0.267 0.000 0.822 514 A HN 0.362 nan 8.150 nan 0.000 0.444 515 R N -0.675 119.834 120.500 0.015 0.000 2.081 515 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 515 R C 2.496 178.773 176.300 -0.037 0.000 1.131 515 R CA 1.244 57.350 56.100 0.009 0.000 0.960 515 R CB -0.452 29.853 30.300 0.009 0.000 0.856 515 R HN 0.528 nan 8.270 nan 0.000 0.436 516 A N 1.041 123.826 122.820 -0.058 0.000 1.902 516 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 516 A C 2.134 179.655 177.584 -0.104 0.000 1.181 516 A CA 1.291 53.286 52.037 -0.069 0.000 0.623 516 A CB -0.512 18.448 19.000 -0.066 0.000 0.818 516 A HN 0.196 nan 8.150 nan 0.000 0.443 517 I N -0.332 120.146 120.570 -0.154 0.000 2.163 517 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 517 I C 2.359 178.293 176.117 -0.304 0.000 1.085 517 I CA 1.491 62.631 61.300 -0.267 0.000 1.347 517 I CB -0.347 37.402 38.000 -0.418 0.000 1.044 517 I HN 0.319 nan 8.210 nan 0.000 0.408 518 I N 0.506 120.921 120.570 -0.257 0.000 2.127 518 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 518 I C 2.500 178.577 176.117 -0.066 0.000 1.075 518 I CA 1.638 62.857 61.300 -0.135 0.000 1.334 518 I CB -0.425 37.570 38.000 -0.007 0.000 1.040 518 I HN 0.250 nan 8.210 nan 0.000 0.405 519 E N 0.168 120.336 120.200 -0.052 0.000 2.085 519 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 519 E C 2.250 178.826 176.600 -0.040 0.000 0.994 519 E CA 1.676 58.056 56.400 -0.033 0.000 0.801 519 E CB -0.176 29.507 29.700 -0.028 0.000 0.743 519 E HN 0.361 nan 8.360 nan 0.000 0.453 520 S N 0.434 116.096 115.700 -0.062 0.000 2.400 520 S HA -0.160 4.309 4.470 -0.000 0.000 0.232 520 S C 1.754 176.326 174.600 -0.045 0.000 1.025 520 S CA 1.087 59.253 58.200 -0.056 0.000 0.993 520 S CB -0.046 63.110 63.200 -0.073 0.000 0.808 520 S HN 0.168 nan 8.310 nan 0.000 0.478 521 R N 0.602 121.070 120.500 -0.053 0.000 2.300 521 R HA 0.297 4.637 4.340 -0.000 0.000 0.199 521 R C 0.730 177.030 176.300 0.000 0.000 0.920 521 R CA 0.009 56.095 56.100 -0.022 0.000 1.046 521 R CB 0.092 30.383 30.300 -0.014 0.000 0.984 521 R HN 0.266 nan 8.270 nan 0.000 0.493 522 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 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517