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 2fhh_1_P DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.747 174.700 0.078 0.000 1.109 301 T CA 0.000 62.137 62.100 0.062 0.000 1.349 301 T CB 0.000 68.906 68.868 0.063 0.000 0.612 302 T N 2.858 117.460 114.554 0.081 0.000 3.071 302 T HA 0.581 4.932 4.350 0.000 0.000 0.311 302 T C -0.971 173.786 174.700 0.094 0.000 1.042 302 T CA -0.681 61.476 62.100 0.094 0.000 1.028 302 T CB 0.811 69.742 68.868 0.105 0.000 1.068 302 T HN 0.435 nan 8.240 nan 0.000 0.451 303 I N 2.973 123.603 120.570 0.100 0.000 2.474 303 I HA 0.669 4.839 4.170 0.000 0.000 0.294 303 I C -0.298 175.886 176.117 0.113 0.000 1.005 303 I CA -1.088 60.276 61.300 0.107 0.000 1.113 303 I CB 1.720 39.788 38.000 0.114 0.000 1.289 303 I HN 0.353 nan 8.210 nan 0.000 0.436 304 V N 4.615 124.600 119.914 0.118 0.000 2.789 304 V HA 0.878 4.998 4.120 0.000 0.000 0.311 304 V C -0.614 175.561 176.094 0.135 0.000 1.073 304 V CA -0.436 61.940 62.300 0.127 0.000 0.921 304 V CB 2.181 34.080 31.823 0.127 0.000 1.009 304 V HN 0.929 nan 8.190 nan 0.000 0.426 305 A N 6.154 129.060 122.820 0.143 0.000 2.374 305 A HA 0.909 5.229 4.320 0.000 0.000 0.305 305 A C -1.556 176.129 177.584 0.168 0.000 1.053 305 A CA -0.484 51.644 52.037 0.152 0.000 0.726 305 A CB 1.384 20.471 19.000 0.144 0.000 1.229 305 A HN 0.756 nan 8.150 nan 0.000 0.431 306 L N 1.397 122.739 121.223 0.198 0.000 2.362 306 L HA 0.559 4.900 4.340 0.000 0.000 0.271 306 L C -0.071 176.963 176.870 0.274 0.000 1.002 306 L CA -0.635 54.355 54.840 0.250 0.000 0.818 306 L CB 2.436 44.673 42.059 0.297 0.000 1.298 306 L HN 0.749 nan 8.230 nan 0.000 0.420 307 K N 2.333 122.906 120.400 0.289 0.000 2.265 307 K HA 0.459 4.779 4.320 0.000 0.000 0.267 307 K C -1.413 175.394 176.600 0.344 0.000 0.994 307 K CA -0.458 55.964 56.287 0.226 0.000 0.860 307 K CB 1.099 33.698 32.500 0.165 0.000 1.099 307 K HN 0.417 nan 8.250 nan 0.000 0.448 308 Y N 1.924 122.327 120.300 0.171 0.000 2.630 308 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 308 Y C -2.016 173.942 175.900 0.097 0.000 1.051 308 Y CA -2.575 55.595 58.100 0.116 0.000 1.121 308 Y CB 0.445 38.955 38.460 0.082 0.000 1.299 308 Y HN 0.409 nan 8.280 nan 0.000 0.498 309 P HA -0.217 nan 4.420 nan 0.000 0.215 309 P C 1.494 178.805 177.300 0.018 0.000 1.163 309 P CA 2.882 66.043 63.100 0.101 0.000 0.894 309 P CB -0.417 31.374 31.700 0.151 0.000 0.791 310 G N -1.006 107.840 108.800 0.077 0.000 2.433 310 G HA2 0.096 4.057 3.960 0.000 0.000 0.216 310 G HA3 0.096 4.057 3.960 0.000 0.000 0.216 310 G C 1.027 175.794 174.900 -0.222 0.000 1.186 310 G CA 1.387 46.497 45.100 0.016 0.000 0.779 310 G HN 0.632 nan 8.290 nan 0.000 0.543 311 G N -1.582 106.668 108.800 -0.916 0.000 2.929 311 G HA2 0.497 4.457 3.960 0.000 0.000 0.123 311 G HA3 0.497 4.457 3.960 0.000 0.000 0.123 311 G C -1.254 173.256 174.900 -0.651 0.000 1.212 311 G CA 0.475 45.295 45.100 -0.467 0.000 1.238 311 G HN 1.099 nan 8.290 nan 0.000 0.617 312 V N -1.960 117.823 119.914 -0.218 0.000 3.007 312 V HA 0.881 5.001 4.120 0.000 0.000 0.311 312 V C -0.998 175.263 176.094 0.280 0.000 1.120 312 V CA -1.003 61.334 62.300 0.063 0.000 0.980 312 V CB 1.383 33.263 31.823 0.095 0.000 1.033 312 V HN 1.220 nan 8.190 nan 0.000 0.429 313 V N 4.914 125.019 119.914 0.319 0.000 2.604 313 V HA 0.789 4.910 4.120 0.000 0.000 0.305 313 V C -0.524 175.683 176.094 0.188 0.000 1.043 313 V CA -0.534 61.915 62.300 0.249 0.000 0.888 313 V CB 1.762 33.721 31.823 0.228 0.000 0.995 313 V HN 1.150 nan 8.190 nan 0.000 0.429 314 M N 6.545 126.238 119.600 0.155 0.000 2.395 314 M HA 0.896 5.376 4.480 0.000 0.000 0.307 314 M C -1.045 175.325 176.300 0.118 0.000 1.091 314 M CA -0.363 55.021 55.300 0.140 0.000 0.919 314 M CB 1.925 34.612 32.600 0.145 0.000 1.662 314 M HN 0.863 nan 8.290 nan 0.000 0.440 315 A N 2.897 125.785 122.820 0.113 0.000 2.488 315 A HA 0.900 5.220 4.320 0.000 0.000 0.298 315 A C -0.962 176.681 177.584 0.099 0.000 1.044 315 A CA -0.401 51.695 52.037 0.098 0.000 0.693 315 A CB 1.750 20.806 19.000 0.094 0.000 1.272 315 A HN 1.007 nan 8.150 nan 0.000 0.402 316 G N 0.951 109.802 108.800 0.086 0.000 2.659 316 G HA2 0.568 4.528 3.960 0.000 0.000 0.296 316 G HA3 0.568 4.528 3.960 0.000 0.000 0.296 316 G C -0.687 174.256 174.900 0.071 0.000 1.369 316 G CA -0.078 45.072 45.100 0.084 0.000 0.937 316 G HN 1.055 nan 8.290 nan 0.000 0.485 317 D N -0.623 119.818 120.400 0.068 0.000 2.273 317 D HA 0.189 4.829 4.640 0.000 0.000 0.247 317 D C 0.843 177.165 176.300 0.037 0.000 1.313 317 D CA -0.247 53.784 54.000 0.052 0.000 0.974 317 D CB 0.660 41.484 40.800 0.040 0.000 1.157 317 D HN 0.335 nan 8.370 nan 0.000 0.533 318 R N -1.346 119.166 120.500 0.019 0.000 2.572 318 R HA 0.230 4.570 4.340 0.000 0.000 0.370 318 R C 0.117 176.418 176.300 0.002 0.000 1.005 318 R CA -0.665 55.440 56.100 0.008 0.000 1.146 318 R CB -0.436 29.862 30.300 -0.002 0.000 1.390 318 R HN 0.284 nan 8.270 nan 0.000 0.553 319 R N 2.197 122.698 120.500 0.003 0.000 2.491 319 R HA 0.162 4.502 4.340 0.000 0.000 0.283 319 R C -0.519 175.786 176.300 0.008 0.000 1.072 319 R CA 0.293 56.392 56.100 -0.002 0.000 1.048 319 R CB 0.724 31.021 30.300 -0.005 0.000 0.983 319 R HN 0.094 nan 8.270 nan 0.000 0.450 320 S N 2.423 118.125 115.700 0.004 0.000 2.647 320 S HA 0.442 4.912 4.470 0.000 0.000 0.300 320 S C -1.013 173.589 174.600 0.004 0.000 1.129 320 S CA -0.535 57.671 58.200 0.009 0.000 1.029 320 S CB 1.502 64.709 63.200 0.011 0.000 1.007 320 S HN 0.690 nan 8.310 nan 0.000 0.484 321 T N 2.388 116.946 114.554 0.007 0.000 2.930 321 T HA 0.615 4.966 4.350 0.000 0.000 0.290 321 T C -1.511 173.191 174.700 0.004 0.000 1.052 321 T CA -0.423 61.679 62.100 0.003 0.000 1.017 321 T CB 1.833 70.703 68.868 0.003 0.000 1.137 321 T HN 0.784 nan 8.240 nan 0.000 0.511 322 Q N 2.190 121.991 119.800 0.002 0.000 2.483 322 Q HA 0.498 4.839 4.340 0.000 0.000 0.245 322 Q C 0.209 176.209 176.000 0.001 0.000 0.902 322 Q CA 0.097 55.900 55.803 0.001 0.000 0.767 322 Q CB 0.441 29.179 28.738 -0.001 0.000 1.341 322 Q HN 1.298 nan 8.270 nan 0.000 0.453 323 G N 3.644 112.446 108.800 0.002 0.000 2.509 323 G HA2 -0.338 3.623 3.960 0.000 0.000 0.259 323 G HA3 -0.338 3.623 3.960 0.000 0.000 0.259 323 G C -0.273 174.629 174.900 0.002 0.000 1.169 323 G CA 0.056 45.158 45.100 0.002 0.000 0.953 323 G HN 0.886 nan 8.290 nan 0.000 0.563 324 N N 0.005 118.705 118.700 0.000 0.000 2.761 324 N HA 0.458 5.198 4.740 0.000 0.000 0.317 324 N C -0.055 175.453 175.510 -0.005 0.000 1.546 324 N CA -0.260 52.789 53.050 -0.002 0.000 1.015 324 N CB 0.666 39.152 38.487 -0.002 0.000 1.343 324 N HN 0.478 nan 8.380 nan 0.000 0.504 325 M N 1.923 121.521 119.600 -0.004 0.000 2.124 325 M HA 0.344 4.824 4.480 0.000 0.000 0.280 325 M C -1.237 175.059 176.300 -0.007 0.000 0.954 325 M CA -0.689 54.607 55.300 -0.006 0.000 0.958 325 M CB 2.053 34.650 32.600 -0.005 0.000 1.611 325 M HN 0.116 nan 8.290 nan 0.000 0.449 326 I N 3.040 123.604 120.570 -0.010 0.000 2.668 326 I HA -0.047 4.123 4.170 0.000 0.000 0.285 326 I C 1.132 177.244 176.117 -0.009 0.000 1.168 326 I CA 0.781 62.074 61.300 -0.011 0.000 1.424 326 I CB 0.929 38.919 38.000 -0.017 0.000 1.377 326 I HN 0.754 nan 8.210 nan 0.000 0.560 327 S N 2.993 118.688 115.700 -0.007 0.000 2.847 327 S HA 0.500 4.970 4.470 0.000 0.000 0.254 327 S C 0.201 174.798 174.600 -0.005 0.000 1.039 327 S CA 0.018 58.215 58.200 -0.005 0.000 1.113 327 S CB 0.391 63.590 63.200 -0.003 0.000 1.092 327 S HN 0.820 nan 8.310 nan 0.000 0.620 328 G N 1.178 109.975 108.800 -0.006 0.000 2.755 328 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 328 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 328 G C -0.319 174.574 174.900 -0.012 0.000 1.441 328 G CA -1.010 44.087 45.100 -0.006 0.000 0.964 328 G HN 0.191 nan 8.290 nan 0.000 0.540 329 R N 0.296 120.786 120.500 -0.016 0.000 2.541 329 R HA 0.252 4.592 4.340 0.000 0.000 0.332 329 R C -0.437 175.846 176.300 -0.028 0.000 0.951 329 R CA -0.002 56.081 56.100 -0.027 0.000 1.136 329 R CB 1.037 31.316 30.300 -0.034 0.000 1.449 329 R HN 0.471 nan 8.270 nan 0.000 0.531 330 D N 0.424 120.813 120.400 -0.017 0.000 2.914 330 D HA 0.063 4.703 4.640 0.000 0.000 0.349 330 D C -0.213 176.081 176.300 -0.010 0.000 1.540 330 D CA -0.384 53.607 54.000 -0.015 0.000 0.778 330 D CB -0.079 40.712 40.800 -0.014 0.000 1.213 330 D HN -0.146 nan 8.370 nan 0.000 0.451 331 V N 1.226 121.137 119.914 -0.005 0.000 2.637 331 V HA 0.194 4.315 4.120 0.000 0.000 0.296 331 V C 1.038 177.120 176.094 -0.021 0.000 1.046 331 V CA -0.288 62.012 62.300 -0.001 0.000 1.066 331 V CB 0.631 32.465 31.823 0.018 0.000 0.968 331 V HN 0.138 nan 8.190 nan 0.000 0.483 332 R N 4.391 124.855 120.500 -0.060 0.000 2.296 332 R HA 0.279 4.619 4.340 0.000 0.000 0.327 332 R C 0.323 176.506 176.300 -0.196 0.000 1.137 332 R CA -0.311 55.696 56.100 -0.155 0.000 1.020 332 R CB 0.475 30.622 30.300 -0.255 0.000 1.110 332 R HN 0.671 nan 8.270 nan 0.000 0.499 333 K N 0.738 121.099 120.400 -0.064 0.000 2.426 333 K HA 0.109 4.430 4.320 0.000 0.000 0.193 333 K C 0.290 176.968 176.600 0.130 0.000 1.028 333 K CA 0.419 56.751 56.287 0.075 0.000 1.047 333 K CB 0.673 33.230 32.500 0.094 0.000 0.821 333 K HN 0.159 nan 8.250 nan 0.000 0.513 334 V N 1.882 121.771 119.914 -0.041 0.000 2.444 334 V HA 0.298 4.418 4.120 0.000 0.000 0.294 334 V C -1.174 174.899 176.094 -0.035 0.000 1.022 334 V CA -0.944 61.402 62.300 0.077 0.000 0.850 334 V CB 0.753 32.617 31.823 0.068 0.000 0.992 334 V HN 0.019 nan 8.190 nan 0.000 0.426 335 Y N 3.597 123.942 120.300 0.075 0.000 2.524 335 Y HA 0.611 5.161 4.550 0.001 0.000 0.344 335 Y C 0.221 176.162 175.900 0.069 0.000 1.012 335 Y CA -1.330 56.811 58.100 0.068 0.000 1.068 335 Y CB 1.796 40.301 38.460 0.075 0.000 1.249 335 Y HN 0.440 nan 8.280 nan 0.000 0.468 336 I N 2.863 123.557 120.570 0.207 0.000 2.269 336 I HA 0.087 4.257 4.170 0.000 0.000 0.293 336 I C 0.543 176.730 176.117 0.116 0.000 1.106 336 I CA 0.080 61.456 61.300 0.128 0.000 1.248 336 I CB 0.646 38.685 38.000 0.065 0.000 1.444 336 I HN 0.819 nan 8.210 nan 0.000 0.497 337 T N 3.344 117.962 114.554 0.106 0.000 2.737 337 T HA -0.086 4.264 4.350 0.000 0.000 0.265 337 T C 0.449 175.131 174.700 -0.030 0.000 1.038 337 T CA 1.132 63.248 62.100 0.027 0.000 1.144 337 T CB -0.180 68.682 68.868 -0.010 0.000 0.866 337 T HN 0.765 nan 8.240 nan 0.000 0.434 338 D N -0.596 119.802 120.400 -0.004 0.000 2.921 338 D HA 0.207 4.847 4.640 0.000 0.000 0.329 338 D C 0.002 176.302 176.300 0.001 0.000 1.293 338 D CA -0.656 53.344 54.000 -0.000 0.000 0.964 338 D CB -0.065 40.733 40.800 -0.004 0.000 1.435 338 D HN -0.273 nan 8.370 nan 0.000 0.548 339 D N -1.334 119.054 120.400 -0.021 0.000 2.190 339 D HA -0.130 4.511 4.640 0.000 0.000 0.200 339 D C 0.432 176.481 176.300 -0.418 0.000 0.992 339 D CA 1.487 55.364 54.000 -0.206 0.000 0.854 339 D CB -0.036 40.634 40.800 -0.216 0.000 0.936 339 D HN 0.387 nan 8.370 nan 0.000 0.462 340 Y N -0.931 119.414 120.300 0.075 0.000 2.641 340 Y HA 0.223 4.774 4.550 0.000 0.000 0.248 340 Y C -0.032 175.955 175.900 0.145 0.000 1.170 340 Y CA -0.196 57.972 58.100 0.112 0.000 1.201 340 Y CB 1.012 39.556 38.460 0.140 0.000 1.232 340 Y HN -0.289 nan 8.280 nan 0.000 0.537 341 T N 0.714 115.395 114.554 0.212 0.000 2.879 341 T HA 0.777 5.128 4.350 0.000 0.000 0.290 341 T C -0.481 174.321 174.700 0.170 0.000 0.993 341 T CA -0.704 61.531 62.100 0.224 0.000 0.975 341 T CB 1.705 70.689 68.868 0.194 0.000 0.981 341 T HN 0.120 nan 8.240 nan 0.000 0.439 342 A N 2.124 125.060 122.820 0.194 0.000 2.330 342 A HA 0.844 5.164 4.320 0.000 0.000 0.327 342 A C -0.016 177.694 177.584 0.210 0.000 1.155 342 A CA -0.797 51.351 52.037 0.184 0.000 0.803 342 A CB 1.497 20.593 19.000 0.162 0.000 1.208 342 A HN 0.702 nan 8.150 nan 0.000 0.477 343 T N 1.220 115.907 114.554 0.223 0.000 2.841 343 T HA 0.637 4.987 4.350 0.000 0.000 0.285 343 T C 0.058 174.891 174.700 0.223 0.000 0.991 343 T CA 0.190 62.410 62.100 0.200 0.000 0.966 343 T CB 0.811 69.789 68.868 0.182 0.000 0.962 343 T HN 1.238 nan 8.240 nan 0.000 0.438 344 G N 3.458 112.365 108.800 0.178 0.000 2.420 344 G HA2 0.705 4.665 3.960 0.000 0.000 0.331 344 G HA3 0.705 4.665 3.960 0.000 0.000 0.331 344 G C -1.081 173.906 174.900 0.145 0.000 1.168 344 G CA -0.879 44.337 45.100 0.193 0.000 0.936 344 G HN 0.840 nan 8.290 nan 0.000 0.479 345 I N -0.692 119.977 120.570 0.166 0.000 2.571 345 I HA 0.776 4.946 4.170 0.000 0.000 0.289 345 I C -0.031 176.164 176.117 0.130 0.000 1.115 345 I CA -1.646 59.736 61.300 0.136 0.000 1.045 345 I CB 1.651 39.738 38.000 0.145 0.000 1.238 345 I HN 0.664 nan 8.210 nan 0.000 0.424 346 A N 3.480 126.366 122.820 0.110 0.000 2.354 346 A HA 1.061 5.382 4.320 0.000 0.000 0.321 346 A C 0.557 178.188 177.584 0.079 0.000 1.125 346 A CA -0.026 52.066 52.037 0.092 0.000 0.799 346 A CB 0.882 19.933 19.000 0.084 0.000 1.293 346 A HN 2.163 nan 8.150 nan 0.000 0.452 347 G N -0.403 108.433 108.800 0.060 0.000 2.709 347 G HA2 -0.061 3.899 3.960 0.000 0.000 0.228 347 G HA3 -0.061 3.899 3.960 0.000 0.000 0.228 347 G C 0.131 175.046 174.900 0.024 0.000 1.215 347 G CA -0.014 45.112 45.100 0.042 0.000 1.003 347 G HN 1.388 nan 8.290 nan 0.000 0.584 348 T N 2.348 116.904 114.554 0.003 0.000 2.769 348 T HA 0.504 4.854 4.350 0.000 0.000 0.293 348 T C 1.720 176.399 174.700 -0.034 0.000 0.931 348 T CA 1.097 63.184 62.100 -0.022 0.000 1.139 348 T CB 1.038 69.879 68.868 -0.045 0.000 0.881 348 T HN 1.532 nan 8.240 nan 0.000 0.532 349 A N 4.582 127.393 122.820 -0.015 0.000 1.859 349 A HA -0.107 4.213 4.320 0.000 0.000 0.217 349 A C 2.600 180.162 177.584 -0.035 0.000 1.198 349 A CA 2.060 54.094 52.037 -0.005 0.000 0.629 349 A CB -1.194 17.810 19.000 0.007 0.000 0.830 349 A HN 0.922 nan 8.150 nan 0.000 0.446 350 A N -0.877 121.911 122.820 -0.053 0.000 1.917 350 A HA -0.064 4.256 4.320 0.000 0.000 0.219 350 A C 2.250 179.750 177.584 -0.140 0.000 1.182 350 A CA 2.246 54.239 52.037 -0.075 0.000 0.633 350 A CB -0.977 17.981 19.000 -0.070 0.000 0.819 350 A HN 0.543 nan 8.150 nan 0.000 0.448 351 V N -0.533 119.259 119.914 -0.204 0.000 2.346 351 V HA -0.117 4.003 4.120 0.000 0.000 0.244 351 V C 3.012 178.836 176.094 -0.449 0.000 1.037 351 V CA 1.575 63.627 62.300 -0.412 0.000 1.029 351 V CB -1.494 30.035 31.823 -0.490 0.000 0.663 351 V HN 0.605 nan 8.190 nan 0.000 0.454 352 A N 0.444 123.136 122.820 -0.214 0.000 1.884 352 A HA -0.224 4.097 4.320 0.000 0.000 0.219 352 A C 2.422 179.969 177.584 -0.061 0.000 1.197 352 A CA 2.557 54.566 52.037 -0.046 0.000 0.637 352 A CB -0.974 18.053 19.000 0.045 0.000 0.827 352 A HN 0.330 nan 8.150 nan 0.000 0.450 353 V N 0.097 119.982 119.914 -0.048 0.000 2.287 353 V HA -0.301 3.819 4.120 0.000 0.000 0.248 353 V C 2.599 178.621 176.094 -0.119 0.000 1.053 353 V CA 2.458 64.733 62.300 -0.042 0.000 1.027 353 V CB -0.754 31.086 31.823 0.027 0.000 0.646 353 V HN 0.801 nan 8.190 nan 0.000 0.447 354 E N -0.613 119.508 120.200 -0.131 0.000 2.107 354 E HA -0.191 4.160 4.350 0.000 0.000 0.191 354 E C 2.208 178.777 176.600 -0.052 0.000 0.982 354 E CA 1.078 57.407 56.400 -0.117 0.000 0.809 354 E CB -0.106 29.498 29.700 -0.161 0.000 0.756 354 E HN 0.478 nan 8.360 nan 0.000 0.459 355 F N 1.414 121.283 119.950 -0.135 0.000 2.043 355 F HA -0.193 4.334 4.527 0.000 0.000 0.297 355 F C 2.577 178.276 175.800 -0.168 0.000 1.121 355 F CA 1.215 59.118 58.000 -0.162 0.000 1.199 355 F CB -1.403 37.477 39.000 -0.200 0.000 0.968 355 F HN 0.117 nan 8.300 nan 0.000 0.478 356 A N -0.114 122.667 122.820 -0.066 0.000 1.859 356 A HA -0.272 4.048 4.320 0.000 0.000 0.217 356 A C 2.451 179.947 177.584 -0.148 0.000 1.198 356 A CA 2.149 54.019 52.037 -0.280 0.000 0.629 356 A CB -1.026 17.324 19.000 -1.084 0.000 0.830 356 A HN 0.313 nan 8.150 nan 0.000 0.446 357 R N -1.173 119.231 120.500 -0.159 0.000 2.094 357 R HA -0.193 4.147 4.340 0.000 0.000 0.239 357 R C 2.133 178.437 176.300 0.006 0.000 1.137 357 R CA 2.003 58.074 56.100 -0.049 0.000 0.943 357 R CB -0.506 29.777 30.300 -0.029 0.000 0.850 357 R HN 0.463 nan 8.270 nan 0.000 0.433 358 L N -0.021 121.220 121.223 0.030 0.000 2.056 358 L HA -0.173 4.167 4.340 0.000 0.000 0.207 358 L C 2.061 178.987 176.870 0.092 0.000 1.078 358 L CA 1.675 56.547 54.840 0.053 0.000 0.749 358 L CB -1.013 41.086 42.059 0.066 0.000 0.901 358 L HN 0.205 nan 8.230 nan 0.000 0.433 359 Y N 0.617 120.886 120.300 -0.052 0.000 2.081 359 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 359 Y C 2.465 178.334 175.900 -0.053 0.000 1.163 359 Y CA 1.674 59.725 58.100 -0.082 0.000 1.135 359 Y CB -1.023 37.359 38.460 -0.130 0.000 0.970 359 Y HN 0.264 nan 8.280 nan 0.000 0.498 360 A N -0.631 122.152 122.820 -0.062 0.000 1.917 360 A HA -0.209 4.111 4.320 0.000 0.000 0.219 360 A C 2.456 179.995 177.584 -0.074 0.000 1.182 360 A CA 2.466 54.428 52.037 -0.125 0.000 0.633 360 A CB -1.395 17.587 19.000 -0.031 0.000 0.819 360 A HN 0.337 nan 8.150 nan 0.000 0.448 361 V N -0.144 119.759 119.914 -0.017 0.000 2.343 361 V HA -0.286 3.834 4.120 0.000 0.000 0.247 361 V C 2.506 178.617 176.094 0.029 0.000 1.051 361 V CA 2.362 64.671 62.300 0.014 0.000 1.036 361 V CB -0.789 31.044 31.823 0.016 0.000 0.654 361 V HN 0.780 nan 8.190 nan 0.000 0.451 362 E N 0.175 120.374 120.200 -0.003 0.000 2.038 362 E HA -0.224 4.126 4.350 0.000 0.000 0.195 362 E C 2.250 178.874 176.600 0.040 0.000 1.000 362 E CA 1.636 58.044 56.400 0.013 0.000 0.803 362 E CB -0.161 29.552 29.700 0.020 0.000 0.750 362 E HN 0.551 nan 8.360 nan 0.000 0.448 363 L N 0.623 121.790 121.223 -0.093 0.000 1.989 363 L HA -0.217 4.123 4.340 0.000 0.000 0.211 363 L C 2.802 179.695 176.870 0.038 0.000 1.071 363 L CA 1.747 56.535 54.840 -0.088 0.000 0.749 363 L CB -0.639 41.266 42.059 -0.257 0.000 0.890 363 L HN 0.299 nan 8.230 nan 0.000 0.431 364 E N -0.854 119.359 120.200 0.022 0.000 2.153 364 E HA -0.277 4.073 4.350 0.000 0.000 0.194 364 E C 2.203 178.853 176.600 0.083 0.000 0.988 364 E CA 0.907 57.336 56.400 0.048 0.000 0.811 364 E CB -0.029 29.689 29.700 0.030 0.000 0.746 364 E HN 0.472 nan 8.360 nan 0.000 0.466 365 H N -0.598 118.486 119.070 0.025 0.000 2.353 365 H HA -0.189 4.367 4.556 0.000 0.000 0.300 365 H C 1.911 177.269 175.328 0.050 0.000 1.090 365 H CA 1.828 57.894 56.048 0.031 0.000 1.327 365 H CB -0.230 29.553 29.762 0.035 0.000 1.383 365 H HN 0.292 nan 8.280 nan 0.000 0.508 366 Y N 1.637 121.992 120.300 0.092 0.000 2.181 366 Y HA -0.178 4.373 4.550 0.001 0.000 0.288 366 Y C 2.797 178.681 175.900 -0.027 0.000 1.146 366 Y CA 2.075 60.194 58.100 0.031 0.000 1.164 366 Y CB -0.264 38.216 38.460 0.034 0.000 0.982 366 Y HN 0.295 nan 8.280 nan 0.000 0.515 367 E N 0.324 120.557 120.200 0.055 0.000 2.023 367 E HA -0.266 4.085 4.350 0.000 0.000 0.196 367 E C 2.085 178.614 176.600 -0.119 0.000 1.003 367 E CA 1.781 58.167 56.400 -0.025 0.000 0.809 367 E CB -0.125 29.600 29.700 0.043 0.000 0.755 367 E HN 0.472 nan 8.360 nan 0.000 0.449 368 K N 0.033 120.367 120.400 -0.110 0.000 2.152 368 K HA -0.156 4.164 4.320 0.000 0.000 0.206 368 K C 2.230 178.713 176.600 -0.195 0.000 1.048 368 K CA 1.014 57.220 56.287 -0.135 0.000 0.933 368 K CB -0.052 32.370 32.500 -0.128 0.000 0.721 368 K HN 0.242 nan 8.250 nan 0.000 0.447 369 L N 0.526 121.580 121.223 -0.281 0.000 2.071 369 L HA -0.098 4.242 4.340 0.000 0.000 0.201 369 L C 2.066 178.770 176.870 -0.276 0.000 1.076 369 L CA 0.893 55.561 54.840 -0.286 0.000 0.755 369 L CB -0.076 41.790 42.059 -0.322 0.000 0.915 369 L HN 0.071 nan 8.230 nan 0.000 0.445 370 E N -0.266 119.681 120.200 -0.422 0.000 2.442 370 E HA 0.056 4.406 4.350 0.000 0.000 0.195 370 E C 1.501 177.961 176.600 -0.232 0.000 1.030 370 E CA 0.836 57.004 56.400 -0.386 0.000 0.869 370 E CB 0.432 29.726 29.700 -0.676 0.000 0.857 370 E HN 0.509 nan 8.360 nan 0.000 0.505 371 G N 0.424 109.107 108.800 -0.195 0.000 2.175 371 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 371 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 371 G C 0.195 175.065 174.900 -0.050 0.000 0.982 371 G CA 0.319 45.360 45.100 -0.098 0.000 0.641 371 G HN 0.151 nan 8.290 nan 0.000 0.527 372 V N 1.810 121.694 119.914 -0.049 0.000 2.808 372 V HA 0.577 4.698 4.120 0.000 0.000 0.308 372 V C -2.062 174.102 176.094 0.118 0.000 1.099 372 V CA -1.421 60.903 62.300 0.041 0.000 0.920 372 V CB 2.590 34.453 31.823 0.068 0.000 1.014 372 V HN 0.132 nan 8.190 nan 0.000 0.425 373 P HA 0.166 nan 4.420 nan 0.000 0.269 373 P C -0.214 177.196 177.300 0.185 0.000 1.217 373 P CA -0.147 63.050 63.100 0.161 0.000 0.783 373 P CB 0.888 32.644 31.700 0.093 0.000 0.898 374 L N 0.888 122.176 121.223 0.108 0.000 2.467 374 L HA 0.059 4.399 4.340 0.000 0.000 0.270 374 L C 1.136 177.966 176.870 -0.067 0.000 1.205 374 L CA 0.025 54.813 54.840 -0.086 0.000 0.828 374 L CB -0.267 41.625 42.059 -0.279 0.000 1.101 374 L HN 0.441 nan 8.230 nan 0.000 0.479 375 T N 0.651 115.157 114.554 -0.079 0.000 2.854 375 T HA -0.147 4.203 4.350 0.000 0.000 0.336 375 T C 0.797 175.467 174.700 -0.050 0.000 1.095 375 T CA -0.105 61.960 62.100 -0.057 0.000 1.118 375 T CB 0.296 69.135 68.868 -0.048 0.000 1.025 375 T HN 0.443 nan 8.240 nan 0.000 0.549 376 F N 1.542 121.405 119.950 -0.145 0.000 2.171 376 F HA 0.014 4.541 4.527 0.001 0.000 0.300 376 F C 2.401 178.118 175.800 -0.139 0.000 1.090 376 F CA 1.348 59.273 58.000 -0.125 0.000 1.293 376 F CB -0.834 38.096 39.000 -0.117 0.000 1.013 376 F HN 0.693 nan 8.300 nan 0.000 0.486 377 A N 0.263 123.026 122.820 -0.096 0.000 1.908 377 A HA -0.089 4.232 4.320 0.000 0.000 0.218 377 A C 2.536 179.938 177.584 -0.305 0.000 1.181 377 A CA 1.762 53.668 52.037 -0.218 0.000 0.627 377 A CB -1.796 17.157 19.000 -0.078 0.000 0.818 377 A HN 0.488 nan 8.150 nan 0.000 0.445 378 G N -0.203 108.459 108.800 -0.230 0.000 2.459 378 G HA2 -0.279 3.682 3.960 0.000 0.000 0.217 378 G HA3 -0.279 3.682 3.960 0.000 0.000 0.217 378 G C 1.671 176.399 174.900 -0.286 0.000 1.183 378 G CA 1.194 46.144 45.100 -0.250 0.000 0.776 378 G HN 0.587 nan 8.290 nan 0.000 0.552 379 K N -0.093 120.120 120.400 -0.312 0.000 2.044 379 K HA -0.041 4.279 4.320 0.000 0.000 0.210 379 K C 2.458 178.894 176.600 -0.274 0.000 1.049 379 K CA 1.118 57.244 56.287 -0.269 0.000 0.927 379 K CB -0.305 32.007 32.500 -0.313 0.000 0.713 379 K HN 0.329 nan 8.250 nan 0.000 0.443 380 I N 1.446 121.695 120.570 -0.535 0.000 2.118 380 I HA -0.358 3.812 4.170 0.000 0.000 0.241 380 I C 2.344 178.191 176.117 -0.450 0.000 1.070 380 I CA 1.384 62.348 61.300 -0.560 0.000 1.327 380 I CB -0.347 37.071 38.000 -0.969 0.000 1.034 380 I HN 0.242 nan 8.210 nan 0.000 0.405 381 N N 0.698 119.125 118.700 -0.455 0.000 2.069 381 N HA -0.202 4.538 4.740 0.000 0.000 0.191 381 N C 1.921 177.328 175.510 -0.172 0.000 1.031 381 N CA 1.456 54.331 53.050 -0.291 0.000 0.852 381 N CB 0.008 38.377 38.487 -0.198 0.000 1.018 381 N HN 0.055 nan 8.380 nan 0.000 0.423 382 R N 0.699 121.109 120.500 -0.151 0.000 2.083 382 R HA -0.108 4.232 4.340 0.000 0.000 0.237 382 R C 2.278 178.468 176.300 -0.184 0.000 1.137 382 R CA 0.810 56.855 56.100 -0.093 0.000 0.951 382 R CB -1.540 28.758 30.300 -0.003 0.000 0.851 382 R HN 0.396 nan 8.270 nan 0.000 0.434 383 L N 0.546 121.568 121.223 -0.335 0.000 2.042 383 L HA -0.184 4.156 4.340 0.000 0.000 0.210 383 L C 2.299 178.786 176.870 -0.638 0.000 1.076 383 L CA 1.728 56.067 54.840 -0.835 0.000 0.749 383 L CB -0.439 40.881 42.059 -1.232 0.000 0.893 383 L HN 0.223 nan 8.230 nan 0.000 0.432 384 A N 0.107 122.786 122.820 -0.234 0.000 1.883 384 A HA -0.242 4.078 4.320 0.000 0.000 0.217 384 A C 2.111 179.671 177.584 -0.039 0.000 1.186 384 A CA 1.988 54.080 52.037 0.091 0.000 0.624 384 A CB -0.807 18.374 19.000 0.303 0.000 0.822 384 A HN 0.502 nan 8.150 nan 0.000 0.444 385 I N -1.073 119.454 120.570 -0.072 0.000 2.127 385 I HA -0.334 3.837 4.170 0.000 0.000 0.241 385 I C 2.735 178.797 176.117 -0.091 0.000 1.075 385 I CA 2.003 63.270 61.300 -0.053 0.000 1.334 385 I CB -0.279 37.695 38.000 -0.044 0.000 1.040 385 I HN 0.482 nan 8.210 nan 0.000 0.405 386 M N 0.385 119.880 119.600 -0.176 0.000 2.088 386 M HA -0.268 4.212 4.480 0.000 0.000 0.256 386 M C 2.367 178.534 176.300 -0.222 0.000 1.071 386 M CA 2.036 57.216 55.300 -0.201 0.000 1.097 386 M CB -0.126 32.264 32.600 -0.349 0.000 1.315 386 M HN 0.058 nan 8.290 nan 0.000 0.406 387 V N 0.276 119.941 119.914 -0.414 0.000 2.282 387 V HA -0.334 3.786 4.120 0.000 0.000 0.249 387 V C 2.455 178.531 176.094 -0.031 0.000 1.057 387 V CA 2.450 64.579 62.300 -0.286 0.000 1.032 387 V CB -0.916 30.716 31.823 -0.318 0.000 0.645 387 V HN 0.550 nan 8.190 nan 0.000 0.447 388 R N 0.293 120.782 120.500 -0.018 0.000 2.081 388 R HA -0.109 4.231 4.340 0.000 0.000 0.235 388 R C 2.210 178.529 176.300 0.033 0.000 1.131 388 R CA 1.517 57.631 56.100 0.024 0.000 0.960 388 R CB -0.758 29.558 30.300 0.027 0.000 0.856 388 R HN 0.541 nan 8.270 nan 0.000 0.436 389 G N -0.345 108.471 108.800 0.027 0.000 2.615 389 G HA2 -0.261 3.699 3.960 0.000 0.000 0.213 389 G HA3 -0.261 3.699 3.960 0.000 0.000 0.213 389 G C 0.883 175.824 174.900 0.069 0.000 1.135 389 G CA 0.821 45.946 45.100 0.041 0.000 0.772 389 G HN 0.405 nan 8.290 nan 0.000 0.542 390 N N -0.895 117.864 118.700 0.099 0.000 2.159 390 N HA 0.206 4.946 4.740 0.000 0.000 0.217 390 N C 1.718 177.271 175.510 0.072 0.000 1.223 390 N CA -0.355 52.760 53.050 0.108 0.000 0.896 390 N CB 0.003 38.632 38.487 0.237 0.000 1.064 390 N HN 0.144 nan 8.380 nan 0.000 0.518 391 L N 0.066 121.323 121.223 0.057 0.000 2.042 391 L HA -0.134 4.206 4.340 0.000 0.000 0.210 391 L C 2.036 178.923 176.870 0.028 0.000 1.076 391 L CA 1.642 56.507 54.840 0.042 0.000 0.749 391 L CB -0.481 41.598 42.059 0.034 0.000 0.893 391 L HN 0.289 nan 8.230 nan 0.000 0.432 392 A N -0.078 122.755 122.820 0.022 0.000 1.859 392 A HA -0.285 4.036 4.320 0.000 0.000 0.217 392 A C 2.464 180.052 177.584 0.008 0.000 1.198 392 A CA 2.214 54.258 52.037 0.012 0.000 0.629 392 A CB -1.029 17.977 19.000 0.009 0.000 0.830 392 A HN 0.538 nan 8.150 nan 0.000 0.446 393 A N -0.337 122.487 122.820 0.006 0.000 1.883 393 A HA 0.083 4.404 4.320 0.000 0.000 0.217 393 A C 2.568 180.151 177.584 -0.003 0.000 1.186 393 A CA 2.652 54.684 52.037 -0.007 0.000 0.624 393 A CB -1.259 17.727 19.000 -0.024 0.000 0.822 393 A HN 1.286 nan 8.150 nan 0.000 0.444 394 A N -1.011 121.815 122.820 0.011 0.000 1.917 394 A HA -0.207 4.113 4.320 0.000 0.000 0.219 394 A C 2.151 179.742 177.584 0.013 0.000 1.182 394 A CA 2.203 54.251 52.037 0.018 0.000 0.633 394 A CB -0.544 18.481 19.000 0.041 0.000 0.819 394 A HN 0.443 nan 8.150 nan 0.000 0.448 395 M N -0.990 118.618 119.600 0.012 0.000 2.144 395 M HA -0.201 4.280 4.480 0.000 0.000 0.260 395 M C 2.166 178.469 176.300 0.004 0.000 1.067 395 M CA 1.741 57.046 55.300 0.009 0.000 1.095 395 M CB -1.319 31.286 32.600 0.008 0.000 1.365 395 M HN 0.570 nan 8.290 nan 0.000 0.406 396 Q N -1.661 118.140 119.800 0.001 0.000 2.269 396 Q HA 0.059 4.399 4.340 0.000 0.000 0.201 396 Q C 1.507 177.505 176.000 -0.004 0.000 0.946 396 Q CA 1.205 57.007 55.803 -0.003 0.000 0.877 396 Q CB 0.402 29.137 28.738 -0.006 0.000 0.963 396 Q HN 0.703 nan 8.270 nan 0.000 0.472 397 G N -1.298 107.499 108.800 -0.005 0.000 3.758 397 G HA2 -0.132 3.828 3.960 0.000 0.000 0.206 397 G HA3 -0.132 3.828 3.960 0.000 0.000 0.206 397 G C -0.269 174.624 174.900 -0.012 0.000 0.946 397 G CA -0.563 44.533 45.100 -0.007 0.000 0.885 397 G HN 0.065 nan 8.290 nan 0.000 0.392 398 L N 2.607 123.817 121.223 -0.022 0.000 3.053 398 L HA 0.387 4.727 4.340 0.000 0.000 0.244 398 L C 0.666 177.515 176.870 -0.035 0.000 1.430 398 L CA 0.126 54.942 54.840 -0.041 0.000 1.143 398 L CB -0.852 41.171 42.059 -0.059 0.000 1.539 398 L HN 0.390 nan 8.230 nan 0.000 0.442 399 L N 1.198 122.416 121.223 -0.008 0.000 2.380 399 L HA 0.625 4.966 4.340 0.000 0.000 0.273 399 L C 0.200 177.088 176.870 0.030 0.000 1.138 399 L CA 0.134 54.986 54.840 0.021 0.000 0.832 399 L CB 0.801 42.877 42.059 0.028 0.000 1.124 399 L HN 0.304 nan 8.230 nan 0.000 0.454 400 A N 5.564 128.439 122.820 0.092 0.000 2.466 400 A HA 0.622 4.942 4.320 0.000 0.000 0.284 400 A C -1.882 175.847 177.584 0.242 0.000 1.049 400 A CA -0.475 51.650 52.037 0.146 0.000 0.760 400 A CB 0.788 19.831 19.000 0.071 0.000 1.274 400 A HN 0.493 nan 8.150 nan 0.000 0.412 401 L N 4.661 125.972 121.223 0.146 0.000 2.280 401 L HA 0.605 4.945 4.340 0.000 0.000 0.287 401 L C -2.148 174.763 176.870 0.068 0.000 1.023 401 L CA -1.795 53.105 54.840 0.099 0.000 0.819 401 L CB 1.417 43.531 42.059 0.092 0.000 1.212 401 L HN 0.488 nan 8.230 nan 0.000 0.420 402 P HA 0.276 nan 4.420 nan 0.000 0.281 402 P C -1.051 176.282 177.300 0.055 0.000 1.249 402 P CA -0.586 62.466 63.100 -0.080 0.000 0.810 402 P CB 1.712 33.174 31.700 -0.397 0.000 1.008 403 L N 2.658 123.938 121.223 0.095 0.000 2.333 403 L HA 0.413 4.753 4.340 0.000 0.000 0.280 403 L C -0.699 176.276 176.870 0.175 0.000 1.004 403 L CA -1.213 53.733 54.840 0.176 0.000 0.820 403 L CB 1.669 43.818 42.059 0.150 0.000 1.247 403 L HN 0.252 nan 8.230 nan 0.000 0.416 404 L N 4.714 126.090 121.223 0.256 0.000 2.295 404 L HA 0.760 5.100 4.340 0.000 0.000 0.285 404 L C -0.409 176.621 176.870 0.267 0.000 1.035 404 L CA -0.039 54.955 54.840 0.256 0.000 0.806 404 L CB 1.532 43.777 42.059 0.310 0.000 1.214 404 L HN 0.635 nan 8.230 nan 0.000 0.426 405 A N 3.235 126.210 122.820 0.258 0.000 2.374 405 A HA 0.930 5.251 4.320 0.000 0.000 0.305 405 A C -0.401 177.342 177.584 0.265 0.000 1.053 405 A CA 0.142 52.322 52.037 0.237 0.000 0.726 405 A CB 1.355 20.467 19.000 0.187 0.000 1.229 405 A HN 0.957 nan 8.150 nan 0.000 0.431 406 G N -0.406 108.524 108.800 0.218 0.000 2.684 406 G HA2 0.527 4.487 3.960 0.000 0.000 0.290 406 G HA3 0.527 4.487 3.960 0.000 0.000 0.290 406 G C -2.082 172.829 174.900 0.017 0.000 1.425 406 G CA -0.457 44.757 45.100 0.191 0.000 0.822 406 G HN 0.909 nan 8.290 nan 0.000 0.482 407 Y N 1.143 121.422 120.300 -0.035 0.000 2.345 407 Y HA 0.473 5.023 4.550 0.000 0.000 0.331 407 Y C -0.595 175.168 175.900 -0.228 0.000 0.959 407 Y CA -0.949 57.093 58.100 -0.096 0.000 1.204 407 Y CB 1.808 40.333 38.460 0.108 0.000 1.135 407 Y HN 0.428 nan 8.280 nan 0.000 0.477 408 D N 6.842 126.825 120.400 -0.695 0.000 2.402 408 D HA 0.059 4.699 4.640 0.000 0.000 0.235 408 D C 1.138 177.106 176.300 -0.553 0.000 1.226 408 D CA -0.077 53.579 54.000 -0.574 0.000 0.918 408 D CB 0.266 40.736 40.800 -0.549 0.000 1.043 408 D HN 0.726 nan 8.370 nan 0.000 0.506 409 I N 0.454 120.790 120.570 -0.391 0.000 3.241 409 I HA -0.063 4.108 4.170 0.000 0.000 0.280 409 I C 0.764 176.948 176.117 0.112 0.000 1.320 409 I CA 0.759 61.962 61.300 -0.162 0.000 1.413 409 I CB -0.405 37.453 38.000 -0.238 0.000 1.060 409 I HN 0.374 nan 8.210 nan 0.000 0.500 410 H N 0.846 119.797 119.070 -0.198 0.000 2.893 410 H HA 0.494 5.050 4.556 0.000 0.000 0.270 410 H C 1.154 176.403 175.328 -0.132 0.000 1.095 410 H CA -0.382 55.591 56.048 -0.125 0.000 1.186 410 H CB 0.641 30.355 29.762 -0.080 0.000 1.562 410 H HN 0.422 nan 8.280 nan 0.000 0.536 411 A N 0.881 123.648 122.820 -0.088 0.000 2.483 411 A HA 0.048 4.369 4.320 0.000 0.000 0.238 411 A C 1.363 178.899 177.584 -0.081 0.000 1.070 411 A CA 0.099 52.065 52.037 -0.119 0.000 0.770 411 A CB 0.443 19.307 19.000 -0.225 0.000 1.008 411 A HN 0.323 nan 8.150 nan 0.000 0.497 412 S N 0.540 116.205 115.700 -0.058 0.000 2.378 412 S HA -0.175 4.295 4.470 0.000 0.000 0.221 412 S C 0.887 175.462 174.600 -0.042 0.000 1.037 412 S CA 2.004 60.178 58.200 -0.042 0.000 1.069 412 S CB -0.328 62.853 63.200 -0.031 0.000 1.006 412 S HN 0.929 nan 8.310 nan 0.000 0.423 413 D N 1.609 121.980 120.400 -0.047 0.000 2.411 413 D HA 0.295 4.935 4.640 0.000 0.000 0.225 413 D C -2.221 174.047 176.300 -0.054 0.000 1.156 413 D CA -2.334 51.645 54.000 -0.036 0.000 0.874 413 D CB 1.201 41.985 40.800 -0.027 0.000 1.034 413 D HN -0.026 nan 8.370 nan 0.000 0.502 414 P HA -0.098 nan 4.420 nan 0.000 0.234 414 P C 0.585 177.916 177.300 0.052 0.000 1.162 414 P CA 0.698 63.801 63.100 0.004 0.000 0.759 414 P CB 0.161 31.905 31.700 0.073 0.000 0.813 415 Q N -1.614 118.195 119.800 0.016 0.000 2.282 415 Q HA 0.175 4.515 4.340 0.000 0.000 0.206 415 Q C 0.648 176.641 176.000 -0.012 0.000 0.878 415 Q CA 0.360 56.180 55.803 0.027 0.000 0.944 415 Q CB 0.320 29.075 28.738 0.029 0.000 1.100 415 Q HN 0.010 nan 8.270 nan 0.000 0.509 416 S N -0.703 114.963 115.700 -0.057 0.000 2.855 416 S HA 0.302 4.772 4.470 0.000 0.000 0.249 416 S C 0.583 175.078 174.600 -0.175 0.000 1.033 416 S CA 0.029 58.179 58.200 -0.083 0.000 1.038 416 S CB 1.036 64.203 63.200 -0.056 0.000 0.960 416 S HN 0.357 nan 8.310 nan 0.000 0.548 417 A N 1.016 123.665 122.820 -0.286 0.000 2.206 417 A HA 0.421 4.741 4.320 0.000 0.000 0.211 417 A C 1.293 178.546 177.584 -0.552 0.000 1.158 417 A CA 0.283 51.965 52.037 -0.591 0.000 0.761 417 A CB -0.364 17.922 19.000 -1.190 0.000 0.801 417 A HN 0.471 nan 8.150 nan 0.000 0.473 418 G N -0.035 108.609 108.800 -0.261 0.000 2.378 418 G HA2 0.467 4.427 3.960 0.000 0.000 0.255 418 G HA3 0.467 4.427 3.960 0.000 0.000 0.255 418 G C -0.286 174.513 174.900 -0.168 0.000 1.270 418 G CA -0.296 44.717 45.100 -0.144 0.000 0.876 418 G HN 0.285 nan 8.290 nan 0.000 0.521 419 R N 0.860 121.253 120.500 -0.178 0.000 2.621 419 R HA 0.602 4.942 4.340 0.000 0.000 0.292 419 R C -0.580 175.749 176.300 0.049 0.000 0.969 419 R CA -0.642 55.378 56.100 -0.133 0.000 0.887 419 R CB 2.040 32.086 30.300 -0.423 0.000 1.180 419 R HN 0.462 nan 8.270 nan 0.000 0.450 420 I N 2.919 123.545 120.570 0.092 0.000 2.439 420 I HA 0.353 4.523 4.170 0.000 0.000 0.283 420 I C -0.938 175.263 176.117 0.140 0.000 1.023 420 I CA -0.881 60.496 61.300 0.129 0.000 1.100 420 I CB 1.924 39.974 38.000 0.083 0.000 1.238 420 I HN 0.181 nan 8.210 nan 0.000 0.445 421 V N 4.889 124.918 119.914 0.191 0.000 2.357 421 V HA 0.408 4.528 4.120 0.000 0.000 0.284 421 V C 0.320 176.473 176.094 0.098 0.000 1.018 421 V CA -0.609 61.766 62.300 0.124 0.000 0.841 421 V CB 1.409 33.304 31.823 0.119 0.000 0.991 421 V HN 0.806 nan 8.190 nan 0.000 0.437 422 S N 4.799 120.498 115.700 -0.003 0.000 2.616 422 S HA 0.811 5.281 4.470 0.000 0.000 0.277 422 S C -0.949 173.584 174.600 -0.112 0.000 1.234 422 S CA -0.353 57.871 58.200 0.039 0.000 1.028 422 S CB 1.132 64.341 63.200 0.015 0.000 0.988 422 S HN 0.342 nan 8.310 nan 0.000 0.522 423 F N 0.511 120.483 119.950 0.037 0.000 2.579 423 F HA 0.554 5.082 4.527 0.000 0.000 0.324 423 F C -0.009 175.798 175.800 0.012 0.000 1.058 423 F CA -0.762 57.256 58.000 0.031 0.000 0.944 423 F CB 2.041 41.020 39.000 -0.034 0.000 1.245 423 F HN 0.653 nan 8.300 nan 0.000 0.477 424 D N 0.450 120.983 120.400 0.222 0.000 2.375 424 D HA 0.504 5.145 4.640 0.000 0.000 0.247 424 D C 0.593 176.958 176.300 0.109 0.000 1.061 424 D CA -0.301 53.762 54.000 0.105 0.000 0.834 424 D CB 2.062 42.891 40.800 0.048 0.000 1.247 424 D HN 0.584 nan 8.370 nan 0.000 0.489 425 A N 3.279 126.143 122.820 0.074 0.000 2.054 425 A HA -0.128 4.192 4.320 0.000 0.000 0.223 425 A C 1.765 179.385 177.584 0.059 0.000 1.169 425 A CA 2.243 54.319 52.037 0.065 0.000 0.655 425 A CB -0.545 18.484 19.000 0.048 0.000 0.812 425 A HN 0.606 nan 8.150 nan 0.000 0.462 426 A N -2.603 120.249 122.820 0.052 0.000 2.308 426 A HA 0.457 4.777 4.320 0.000 0.000 0.217 426 A C 1.660 179.279 177.584 0.060 0.000 1.216 426 A CA 1.034 53.097 52.037 0.043 0.000 0.864 426 A CB -0.569 18.445 19.000 0.023 0.000 0.902 426 A HN 1.937 nan 8.150 nan 0.000 0.499 427 G N -1.586 107.273 108.800 0.099 0.000 2.144 427 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 427 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 427 G C 0.663 175.698 174.900 0.225 0.000 0.988 427 G CA 0.129 45.323 45.100 0.158 0.000 0.659 427 G HN 1.302 nan 8.290 nan 0.000 0.522 428 G N -0.221 108.653 108.800 0.124 0.000 2.572 428 G HA2 0.585 4.545 3.960 0.000 0.000 0.261 428 G HA3 0.585 4.545 3.960 0.000 0.000 0.261 428 G C 0.237 175.138 174.900 0.002 0.000 1.197 428 G CA -0.006 45.092 45.100 -0.003 0.000 0.870 428 G HN 1.219 nan 8.290 nan 0.000 0.548 429 W N -0.021 121.103 121.300 -0.294 0.000 3.372 429 W HA 0.504 5.164 4.660 0.000 0.000 0.315 429 W C -1.761 174.545 176.519 -0.354 0.000 1.223 429 W CA -1.332 55.672 57.345 -0.569 0.000 1.202 429 W CB 0.846 29.710 29.460 -0.993 0.000 1.367 429 W HN 0.316 nan 8.180 nan 0.000 0.531 430 N N 2.720 121.322 118.700 -0.164 0.000 2.399 430 N HA 0.405 5.146 4.740 0.000 0.000 0.284 430 N C -0.556 174.969 175.510 0.024 0.000 1.025 430 N CA -0.710 52.263 53.050 -0.129 0.000 0.885 430 N CB 2.243 40.642 38.487 -0.148 0.000 1.339 430 N HN 0.379 nan 8.380 nan 0.000 0.487 431 I N 1.859 122.510 120.570 0.134 0.000 2.581 431 I HA -0.038 4.133 4.170 0.000 0.000 0.285 431 I C 1.589 177.730 176.117 0.039 0.000 1.129 431 I CA 0.021 61.404 61.300 0.137 0.000 1.397 431 I CB 0.657 38.775 38.000 0.196 0.000 1.399 431 I HN 0.391 nan 8.210 nan 0.000 0.537 432 E N 5.179 125.390 120.200 0.018 0.000 2.072 432 E HA -0.191 4.159 4.350 0.000 0.000 0.191 432 E C 0.683 177.250 176.600 -0.055 0.000 0.985 432 E CA 0.716 57.092 56.400 -0.039 0.000 0.801 432 E CB -0.146 29.519 29.700 -0.058 0.000 0.750 432 E HN 0.805 nan 8.360 nan 0.000 0.452 433 E N 0.695 120.879 120.200 -0.025 0.000 2.023 433 E HA -0.284 4.067 4.350 0.000 0.000 0.164 433 E C 0.225 176.798 176.600 -0.044 0.000 1.456 433 E CA 0.961 57.349 56.400 -0.020 0.000 0.617 433 E CB -1.292 28.403 29.700 -0.008 0.000 1.042 433 E HN 0.334 nan 8.360 nan 0.000 0.301 434 E N -0.362 119.790 120.200 -0.080 0.000 2.662 434 E HA 0.143 4.493 4.350 0.000 0.000 0.187 434 E C 1.132 177.646 176.600 -0.144 0.000 0.924 434 E CA 0.354 56.682 56.400 -0.121 0.000 1.330 434 E CB 0.254 29.799 29.700 -0.258 0.000 1.136 434 E HN 0.656 nan 8.360 nan 0.000 0.569 435 G N 0.962 109.718 108.800 -0.073 0.000 2.336 435 G HA2 -0.319 3.641 3.960 0.000 0.000 0.233 435 G HA3 -0.319 3.641 3.960 0.000 0.000 0.233 435 G C -0.227 174.634 174.900 -0.065 0.000 1.053 435 G CA 0.766 45.849 45.100 -0.030 0.000 0.625 435 G HN 0.299 nan 8.290 nan 0.000 0.511 436 Y N -0.527 119.576 120.300 -0.329 0.000 2.553 436 Y HA 0.908 5.459 4.550 0.000 0.000 0.347 436 Y C -0.468 175.375 175.900 -0.095 0.000 1.019 436 Y CA -1.544 56.434 58.100 -0.203 0.000 1.032 436 Y CB 1.452 39.745 38.460 -0.278 0.000 1.284 436 Y HN 0.460 nan 8.280 nan 0.000 0.466 437 Q N 1.578 121.409 119.800 0.051 0.000 2.522 437 Q HA 0.872 5.212 4.340 0.000 0.000 0.285 437 Q C -2.099 173.953 176.000 0.086 0.000 0.982 437 Q CA -0.308 55.499 55.803 0.008 0.000 0.805 437 Q CB 2.482 31.211 28.738 -0.015 0.000 1.457 437 Q HN 1.303 nan 8.270 nan 0.000 0.394 438 A N 0.842 123.705 122.820 0.071 0.000 2.556 438 A HA 0.894 5.215 4.320 0.000 0.000 0.294 438 A C -1.401 176.226 177.584 0.071 0.000 1.091 438 A CA -0.061 52.028 52.037 0.087 0.000 0.704 438 A CB 1.555 20.615 19.000 0.100 0.000 1.300 438 A HN 1.310 nan 8.150 nan 0.000 0.406 439 V N -1.640 118.322 119.914 0.081 0.000 2.808 439 V HA 1.013 5.133 4.120 0.000 0.000 0.308 439 V C 0.035 176.175 176.094 0.075 0.000 1.099 439 V CA 0.102 62.447 62.300 0.074 0.000 0.920 439 V CB 0.866 32.742 31.823 0.088 0.000 1.014 439 V HN 2.820 nan 8.190 nan 0.000 0.425 440 G N 2.700 111.538 108.800 0.064 0.000 2.355 440 G HA2 0.273 4.233 3.960 0.000 0.000 0.619 440 G HA3 0.273 4.233 3.960 0.000 0.000 0.619 440 G C 0.429 175.366 174.900 0.062 0.000 1.337 440 G CA 0.268 45.407 45.100 0.066 0.000 0.993 440 G HN 2.125 nan 8.290 nan 0.000 0.599 441 S N -1.311 114.430 115.700 0.069 0.000 2.440 441 S HA 0.111 4.581 4.470 0.000 0.000 0.240 441 S C 1.966 176.640 174.600 0.125 0.000 1.014 441 S CA 2.106 60.353 58.200 0.079 0.000 0.980 441 S CB 0.013 63.261 63.200 0.080 0.000 0.775 441 S HN 2.122 nan 8.310 nan 0.000 0.499 442 G N 0.768 109.659 108.800 0.150 0.000 3.377 442 G HA2 0.253 4.213 3.960 0.000 0.000 0.257 442 G HA3 0.253 4.213 3.960 0.000 0.000 0.257 442 G C 1.192 176.203 174.900 0.186 0.000 1.038 442 G CA 0.334 45.602 45.100 0.279 0.000 0.809 442 G HN 0.608 nan 8.290 nan 0.000 0.526 443 S N 0.508 116.258 115.700 0.083 0.000 2.402 443 S HA -0.078 4.392 4.470 0.000 0.000 0.233 443 S C 2.144 176.746 174.600 0.003 0.000 1.030 443 S CA 0.471 58.706 58.200 0.059 0.000 1.003 443 S CB -0.260 62.966 63.200 0.043 0.000 0.813 443 S HN 0.148 nan 8.310 nan 0.000 0.477 444 L N 0.048 121.194 121.223 -0.129 0.000 2.046 444 L HA 0.009 4.349 4.340 0.000 0.000 0.208 444 L C 2.268 178.991 176.870 -0.244 0.000 1.077 444 L CA 1.807 56.494 54.840 -0.256 0.000 0.747 444 L CB -1.029 40.758 42.059 -0.453 0.000 0.896 444 L HN 0.307 nan 8.230 nan 0.000 0.432 445 F N -0.155 119.821 119.950 0.043 0.000 2.163 445 F HA -0.078 4.449 4.527 0.000 0.000 0.297 445 F C 2.614 178.448 175.800 0.056 0.000 1.094 445 F CA 0.960 58.986 58.000 0.043 0.000 1.290 445 F CB -1.229 37.790 39.000 0.031 0.000 1.017 445 F HN 0.074 nan 8.300 nan 0.000 0.483 446 A N 0.680 123.643 122.820 0.238 0.000 1.841 446 A HA -0.217 4.103 4.320 0.000 0.000 0.216 446 A C 2.298 179.971 177.584 0.149 0.000 1.199 446 A CA 1.811 53.952 52.037 0.174 0.000 0.621 446 A CB -0.819 18.273 19.000 0.154 0.000 0.835 446 A HN 0.267 nan 8.150 nan 0.000 0.445 447 K N -0.494 119.996 120.400 0.150 0.000 2.107 447 K HA -0.186 4.134 4.320 0.000 0.000 0.211 447 K C 2.409 179.131 176.600 0.204 0.000 1.049 447 K CA 1.659 58.076 56.287 0.217 0.000 0.927 447 K CB -0.315 32.272 32.500 0.145 0.000 0.714 447 K HN 0.446 nan 8.250 nan 0.000 0.452 448 S N 0.235 116.014 115.700 0.132 0.000 2.387 448 S HA -0.102 4.368 4.470 0.000 0.000 0.226 448 S C 2.084 176.738 174.600 0.089 0.000 1.026 448 S CA 1.435 59.703 58.200 0.112 0.000 0.972 448 S CB -0.107 63.148 63.200 0.092 0.000 0.814 448 S HN 0.435 nan 8.310 nan 0.000 0.477 449 S N 1.237 116.994 115.700 0.095 0.000 2.345 449 S HA -0.063 4.407 4.470 0.000 0.000 0.219 449 S C 2.020 176.623 174.600 0.005 0.000 1.031 449 S CA 1.392 59.633 58.200 0.069 0.000 0.984 449 S CB -0.585 62.674 63.200 0.099 0.000 0.874 449 S HN 0.594 nan 8.310 nan 0.000 0.451 450 M N 1.028 120.611 119.600 -0.028 0.000 2.435 450 M HA -0.088 4.392 4.480 0.000 0.000 0.262 450 M C 2.082 178.083 176.300 -0.499 0.000 1.065 450 M CA 1.400 56.587 55.300 -0.187 0.000 1.076 450 M CB -0.176 32.343 32.600 -0.135 0.000 1.403 450 M HN 0.432 nan 8.290 nan 0.000 0.454 451 K N 0.186 120.412 120.400 -0.289 0.000 2.025 451 K HA -0.161 4.159 4.320 0.000 0.000 0.207 451 K C 1.776 178.329 176.600 -0.079 0.000 1.049 451 K CA 1.139 57.309 56.287 -0.195 0.000 0.933 451 K CB 0.112 32.670 32.500 0.096 0.000 0.714 451 K HN 0.230 nan 8.250 nan 0.000 0.438 452 K N 0.834 121.219 120.400 -0.025 0.000 2.025 452 K HA -0.063 4.257 4.320 0.000 0.000 0.207 452 K C 1.984 178.586 176.600 0.003 0.000 1.049 452 K CA 1.021 57.314 56.287 0.009 0.000 0.933 452 K CB -0.244 32.268 32.500 0.020 0.000 0.714 452 K HN 0.255 nan 8.250 nan 0.000 0.438 453 L N 0.533 121.749 121.223 -0.012 0.000 2.675 453 L HA -0.024 4.316 4.340 0.000 0.000 0.239 453 L C 1.843 178.727 176.870 0.024 0.000 1.151 453 L CA 0.029 54.869 54.840 0.001 0.000 0.905 453 L CB -0.416 41.645 42.059 0.004 0.000 1.057 453 L HN 0.046 nan 8.230 nan 0.000 0.435 454 Y N 1.044 121.258 120.300 -0.144 0.000 2.337 454 Y HA -0.201 4.350 4.550 0.000 0.000 0.293 454 Y C 2.785 178.662 175.900 -0.039 0.000 1.123 454 Y CA 0.820 58.841 58.100 -0.132 0.000 1.201 454 Y CB -0.133 38.190 38.460 -0.228 0.000 1.011 454 Y HN 0.306 nan 8.280 nan 0.000 0.545 455 S N -0.136 115.501 115.700 -0.105 0.000 2.374 455 S HA -0.324 4.146 4.470 0.000 0.000 0.227 455 S C 1.720 176.224 174.600 -0.161 0.000 1.037 455 S CA 1.640 59.756 58.200 -0.141 0.000 1.024 455 S CB -0.875 62.295 63.200 -0.049 0.000 0.861 455 S HN 0.663 nan 8.310 nan 0.000 0.456 456 Q N 0.761 120.494 119.800 -0.112 0.000 2.515 456 Q HA 0.056 4.396 4.340 0.000 0.000 0.215 456 Q C -0.114 175.817 176.000 -0.115 0.000 0.983 456 Q CA 0.486 56.234 55.803 -0.090 0.000 0.905 456 Q CB -0.492 28.213 28.738 -0.055 0.000 0.961 456 Q HN 0.422 nan 8.270 nan 0.000 0.503 457 V N 1.274 121.069 119.914 -0.198 0.000 2.405 457 V HA 0.004 4.124 4.120 0.000 0.000 0.264 457 V C 0.740 176.761 176.094 -0.122 0.000 1.048 457 V CA 0.585 62.786 62.300 -0.165 0.000 0.966 457 V CB 1.236 32.931 31.823 -0.214 0.000 1.015 457 V HN 0.248 nan 8.190 nan 0.000 0.477 458 T N 2.414 116.927 114.554 -0.069 0.000 2.989 458 T HA 0.184 4.534 4.350 0.000 0.000 0.250 458 T C 0.225 174.927 174.700 0.003 0.000 0.981 458 T CA 0.124 62.203 62.100 -0.034 0.000 0.980 458 T CB 0.318 69.162 68.868 -0.042 0.000 1.133 458 T HN 0.856 nan 8.240 nan 0.000 0.489 459 D N -0.595 119.766 120.400 -0.065 0.000 2.692 459 D HA 0.304 4.944 4.640 0.000 0.000 0.303 459 D C 1.120 177.085 176.300 -0.559 0.000 1.278 459 D CA -0.303 53.616 54.000 -0.134 0.000 0.852 459 D CB 1.010 41.758 40.800 -0.086 0.000 1.375 459 D HN 0.043 nan 8.370 nan 0.000 0.453 460 G N 0.400 108.670 108.800 -0.884 0.000 2.721 460 G HA2 -0.375 3.586 3.960 0.000 0.000 0.218 460 G HA3 -0.375 3.586 3.960 0.000 0.000 0.218 460 G C 0.998 175.587 174.900 -0.519 0.000 1.265 460 G CA 1.662 46.105 45.100 -1.095 0.000 0.796 460 G HN 0.737 nan 8.290 nan 0.000 0.620 461 D N -0.056 120.175 120.400 -0.282 0.000 2.172 461 D HA -0.175 4.466 4.640 0.000 0.000 0.196 461 D C 2.641 178.849 176.300 -0.152 0.000 0.999 461 D CA 1.578 55.476 54.000 -0.170 0.000 0.856 461 D CB -0.170 40.561 40.800 -0.115 0.000 0.934 461 D HN 0.304 nan 8.370 nan 0.000 0.453 462 S N -0.472 115.125 115.700 -0.172 0.000 2.343 462 S HA -0.109 4.361 4.470 0.000 0.000 0.219 462 S C 2.182 176.721 174.600 -0.101 0.000 1.033 462 S CA 2.132 60.259 58.200 -0.121 0.000 1.014 462 S CB -0.635 62.499 63.200 -0.111 0.000 0.915 462 S HN 0.343 nan 8.310 nan 0.000 0.435 463 G N 1.754 110.470 108.800 -0.139 0.000 2.446 463 G HA2 -0.188 3.773 3.960 0.000 0.000 0.217 463 G HA3 -0.188 3.773 3.960 0.000 0.000 0.217 463 G C 1.502 176.400 174.900 -0.004 0.000 1.168 463 G CA 1.004 46.087 45.100 -0.028 0.000 0.771 463 G HN 0.537 nan 8.290 nan 0.000 0.551 464 L N 1.140 122.328 121.223 -0.059 0.000 2.089 464 L HA -0.212 4.128 4.340 0.000 0.000 0.213 464 L C 3.181 180.049 176.870 -0.003 0.000 1.079 464 L CA 2.415 57.244 54.840 -0.018 0.000 0.758 464 L CB -0.198 41.831 42.059 -0.049 0.000 0.891 464 L HN 0.474 nan 8.230 nan 0.000 0.433 465 R N -1.561 118.925 120.500 -0.023 0.000 2.092 465 R HA -0.095 4.245 4.340 0.000 0.000 0.231 465 R C 1.867 178.173 176.300 0.009 0.000 1.119 465 R CA 1.603 57.693 56.100 -0.017 0.000 0.970 465 R CB -1.031 29.248 30.300 -0.036 0.000 0.864 465 R HN 0.222 nan 8.270 nan 0.000 0.440 466 V N 1.835 121.762 119.914 0.021 0.000 2.358 466 V HA -0.194 3.926 4.120 0.000 0.000 0.246 466 V C 2.776 178.909 176.094 0.066 0.000 1.047 466 V CA 1.829 64.154 62.300 0.042 0.000 1.035 466 V CB -0.770 31.089 31.823 0.059 0.000 0.658 466 V HN 0.576 nan 8.190 nan 0.000 0.452 467 A N 0.129 122.997 122.820 0.080 0.000 1.859 467 A HA -0.242 4.079 4.320 0.000 0.000 0.218 467 A C 2.398 180.039 177.584 0.095 0.000 1.209 467 A CA 2.557 54.651 52.037 0.096 0.000 0.639 467 A CB -1.101 17.960 19.000 0.101 0.000 0.835 467 A HN 0.303 nan 8.150 nan 0.000 0.450 468 V N 0.088 120.051 119.914 0.082 0.000 2.380 468 V HA -0.303 3.817 4.120 0.000 0.000 0.251 468 V C 2.542 178.712 176.094 0.127 0.000 1.063 468 V CA 2.541 64.901 62.300 0.100 0.000 1.055 468 V CB -0.723 31.143 31.823 0.072 0.000 0.657 468 V HN 0.769 nan 8.190 nan 0.000 0.455 469 E N -0.381 119.875 120.200 0.093 0.000 2.107 469 E HA -0.147 4.203 4.350 0.000 0.000 0.191 469 E C 2.278 178.970 176.600 0.155 0.000 0.982 469 E CA 1.016 57.479 56.400 0.104 0.000 0.809 469 E CB -0.173 29.553 29.700 0.042 0.000 0.756 469 E HN 0.590 nan 8.360 nan 0.000 0.459 470 A N 1.103 123.997 122.820 0.123 0.000 1.877 470 A HA -0.175 4.146 4.320 0.000 0.000 0.216 470 A C 2.165 179.836 177.584 0.145 0.000 1.186 470 A CA 1.200 53.314 52.037 0.127 0.000 0.620 470 A CB -0.781 18.283 19.000 0.107 0.000 0.822 470 A HN 0.290 nan 8.150 nan 0.000 0.443 471 L N -2.193 119.115 121.223 0.142 0.000 2.079 471 L HA -0.238 4.103 4.340 0.000 0.000 0.210 471 L C 2.570 179.517 176.870 0.127 0.000 1.081 471 L CA 1.885 56.802 54.840 0.128 0.000 0.752 471 L CB -0.644 41.490 42.059 0.125 0.000 0.896 471 L HN 0.604 nan 8.230 nan 0.000 0.433 472 Y N 0.815 121.147 120.300 0.053 0.000 2.200 472 Y HA -0.269 4.281 4.550 0.000 0.000 0.290 472 Y C 2.398 178.310 175.900 0.020 0.000 1.137 472 Y CA 1.695 59.818 58.100 0.037 0.000 1.163 472 Y CB -0.059 38.425 38.460 0.039 0.000 0.988 472 Y HN 0.202 nan 8.280 nan 0.000 0.518 473 D N -0.037 120.477 120.400 0.190 0.000 2.178 473 D HA -0.157 4.483 4.640 0.000 0.000 0.202 473 D C 2.165 178.465 176.300 -0.001 0.000 0.974 473 D CA 1.209 55.270 54.000 0.102 0.000 0.841 473 D CB -0.241 40.645 40.800 0.142 0.000 0.953 473 D HN 0.509 nan 8.370 nan 0.000 0.478 474 A N 1.410 124.257 122.820 0.044 0.000 1.855 474 A HA -0.010 4.311 4.320 0.000 0.000 0.215 474 A C 2.350 179.879 177.584 -0.090 0.000 1.191 474 A CA 1.913 53.987 52.037 0.063 0.000 0.613 474 A CB -0.727 18.356 19.000 0.138 0.000 0.829 474 A HN 0.215 nan 8.150 nan 0.000 0.442 475 A N -0.585 122.163 122.820 -0.120 0.000 2.131 475 A HA -0.173 4.147 4.320 0.000 0.000 0.220 475 A C 1.661 179.086 177.584 -0.266 0.000 1.158 475 A CA 2.035 53.963 52.037 -0.182 0.000 0.665 475 A CB -0.632 18.244 19.000 -0.206 0.000 0.795 475 A HN 0.500 nan 8.150 nan 0.000 0.460 476 D N -1.146 119.066 120.400 -0.314 0.000 2.347 476 D HA -0.024 4.617 4.640 0.000 0.000 0.215 476 D C 1.104 177.212 176.300 -0.320 0.000 0.976 476 D CA 0.983 54.800 54.000 -0.305 0.000 0.884 476 D CB 0.151 40.804 40.800 -0.245 0.000 0.915 476 D HN 0.434 nan 8.370 nan 0.000 0.526 477 D N -1.182 118.937 120.400 -0.469 0.000 2.403 477 D HA -0.013 4.628 4.640 0.000 0.000 0.280 477 D C -0.338 175.624 176.300 -0.564 0.000 1.091 477 D CA 0.044 53.602 54.000 -0.735 0.000 0.884 477 D CB 0.552 40.347 40.800 -1.675 0.000 1.427 477 D HN 0.077 nan 8.370 nan 0.000 0.504 478 D N 0.797 120.979 120.400 -0.363 0.000 2.412 478 D HA 0.057 4.697 4.640 0.000 0.000 0.224 478 D C 1.291 177.557 176.300 -0.057 0.000 1.093 478 D CA -0.181 53.786 54.000 -0.056 0.000 0.850 478 D CB 1.135 42.019 40.800 0.141 0.000 1.046 478 D HN -0.151 nan 8.370 nan 0.000 0.507 479 S N 2.591 118.263 115.700 -0.047 0.000 2.537 479 S HA -0.133 4.338 4.470 0.000 0.000 0.240 479 S C 1.551 176.139 174.600 -0.020 0.000 0.981 479 S CA 0.649 58.823 58.200 -0.043 0.000 0.948 479 S CB -0.103 63.077 63.200 -0.033 0.000 0.759 479 S HN 0.427 nan 8.310 nan 0.000 0.531 480 A N -0.007 122.815 122.820 0.004 0.000 2.345 480 A HA 0.394 4.714 4.320 0.000 0.000 0.225 480 A C 1.884 179.478 177.584 0.016 0.000 1.243 480 A CA 0.448 52.493 52.037 0.014 0.000 0.875 480 A CB -0.332 18.686 19.000 0.031 0.000 0.929 480 A HN 0.490 nan 8.150 nan 0.000 0.502 481 T N -0.609 113.949 114.554 0.006 0.000 3.004 481 T HA 0.413 4.763 4.350 0.000 0.000 0.243 481 T C 0.966 175.658 174.700 -0.013 0.000 1.020 481 T CA 1.116 63.223 62.100 0.010 0.000 1.145 481 T CB -0.075 68.811 68.868 0.030 0.000 0.876 481 T HN 1.468 nan 8.240 nan 0.000 0.449 482 G N 1.166 109.938 108.800 -0.047 0.000 3.445 482 G HA2 0.167 4.127 3.960 0.000 0.000 0.680 482 G HA3 0.167 4.127 3.960 0.000 0.000 0.680 482 G C 0.164 175.024 174.900 -0.066 0.000 0.972 482 G CA -0.425 44.639 45.100 -0.060 0.000 0.798 482 G HN 0.628 nan 8.290 nan 0.000 0.461 483 G N 2.422 111.157 108.800 -0.109 0.000 2.494 483 G HA2 0.798 4.759 3.960 0.000 0.000 0.270 483 G HA3 0.798 4.759 3.960 0.000 0.000 0.270 483 G C -2.091 172.776 174.900 -0.055 0.000 1.423 483 G CA -0.640 44.400 45.100 -0.100 0.000 1.055 483 G HN 0.691 nan 8.290 nan 0.000 0.536 484 P HA 0.229 nan 4.420 nan 0.000 0.281 484 P C -1.145 176.018 177.300 -0.228 0.000 1.252 484 P CA -0.270 62.762 63.100 -0.113 0.000 0.778 484 P CB 1.248 33.044 31.700 0.159 0.000 0.895 485 D N 3.000 123.152 120.400 -0.413 0.000 2.428 485 D HA 0.134 4.774 4.640 0.000 0.000 0.221 485 D C 0.946 177.039 176.300 -0.345 0.000 1.123 485 D CA -0.150 53.674 54.000 -0.293 0.000 0.869 485 D CB 0.366 41.032 40.800 -0.223 0.000 1.032 485 D HN 0.185 nan 8.370 nan 0.000 0.506 486 L N 2.804 123.923 121.223 -0.174 0.000 2.044 486 L HA -0.102 4.239 4.340 0.000 0.000 0.205 486 L C 2.387 179.233 176.870 -0.040 0.000 1.075 486 L CA 0.452 55.256 54.840 -0.060 0.000 0.747 486 L CB -0.327 41.755 42.059 0.038 0.000 0.903 486 L HN 0.288 nan 8.230 nan 0.000 0.435 487 V N -0.121 119.768 119.914 -0.042 0.000 2.439 487 V HA -0.311 3.809 4.120 0.000 0.000 0.253 487 V C 2.400 178.473 176.094 -0.035 0.000 1.074 487 V CA 1.921 64.204 62.300 -0.028 0.000 1.076 487 V CB -0.700 31.105 31.823 -0.029 0.000 0.664 487 V HN 0.432 nan 8.190 nan 0.000 0.461 488 R N -1.111 119.348 120.500 -0.068 0.000 2.373 488 R HA 0.302 4.643 4.340 0.000 0.000 0.221 488 R C 1.324 177.584 176.300 -0.066 0.000 0.893 488 R CA 0.631 56.694 56.100 -0.062 0.000 1.049 488 R CB 0.918 31.175 30.300 -0.071 0.000 1.119 488 R HN 0.547 nan 8.270 nan 0.000 0.535 489 G N 2.104 110.839 108.800 -0.109 0.000 2.298 489 G HA2 -0.197 3.763 3.960 0.000 0.000 0.287 489 G HA3 -0.197 3.763 3.960 0.000 0.000 0.287 489 G C -0.234 174.592 174.900 -0.124 0.000 1.075 489 G CA 0.054 45.121 45.100 -0.056 0.000 0.960 489 G HN 0.146 nan 8.290 nan 0.000 0.502 490 I N -0.433 119.897 120.570 -0.400 0.000 2.433 490 I HA 0.716 4.886 4.170 0.000 0.000 0.292 490 I C -0.119 175.629 176.117 -0.615 0.000 1.001 490 I CA -1.016 60.105 61.300 -0.299 0.000 1.119 490 I CB 1.283 39.177 38.000 -0.176 0.000 1.289 490 I HN 0.002 nan 8.210 nan 0.000 0.438 491 F N 4.857 124.815 119.950 0.014 0.000 2.588 491 F HA 0.545 5.072 4.527 0.000 0.000 0.314 491 F C -2.182 173.630 175.800 0.020 0.000 1.069 491 F CA -2.268 55.745 58.000 0.023 0.000 0.931 491 F CB 1.471 40.484 39.000 0.022 0.000 1.260 491 F HN 0.219 nan 8.300 nan 0.000 0.465 492 P HA 0.049 nan 4.420 nan 0.000 0.264 492 P C -0.299 177.073 177.300 0.119 0.000 1.179 492 P CA 0.019 63.201 63.100 0.137 0.000 0.763 492 P CB 0.264 32.049 31.700 0.142 0.000 0.806 493 T N -0.272 114.326 114.554 0.073 0.000 2.902 493 T HA 0.769 5.119 4.350 0.000 0.000 0.280 493 T C -0.273 174.458 174.700 0.051 0.000 0.992 493 T CA -0.648 61.481 62.100 0.049 0.000 1.015 493 T CB 1.329 70.203 68.868 0.008 0.000 1.044 493 T HN 0.487 nan 8.240 nan 0.000 0.520 494 A N 0.683 123.528 122.820 0.041 0.000 2.594 494 A HA 0.780 5.100 4.320 0.000 0.000 0.291 494 A C -1.269 176.343 177.584 0.046 0.000 1.105 494 A CA -0.825 51.243 52.037 0.052 0.000 0.694 494 A CB 1.688 20.721 19.000 0.055 0.000 1.291 494 A HN 0.967 nan 8.150 nan 0.000 0.410 495 V N 1.084 121.038 119.914 0.066 0.000 2.888 495 V HA 0.540 4.661 4.120 0.000 0.000 0.309 495 V C -0.918 175.231 176.094 0.092 0.000 1.114 495 V CA -0.342 61.998 62.300 0.067 0.000 0.940 495 V CB 1.960 33.827 31.823 0.074 0.000 1.021 495 V HN 0.754 nan 8.190 nan 0.000 0.426 496 I N 4.676 125.296 120.570 0.083 0.000 2.509 496 I HA 0.588 4.758 4.170 0.000 0.000 0.293 496 I C -1.055 175.119 176.117 0.095 0.000 1.020 496 I CA -0.576 60.799 61.300 0.124 0.000 1.088 496 I CB 2.162 40.230 38.000 0.113 0.000 1.267 496 I HN 0.457 nan 8.210 nan 0.000 0.430 497 I N 4.802 125.445 120.570 0.122 0.000 2.499 497 I HA 0.379 4.549 4.170 0.000 0.000 0.288 497 I C -1.216 174.894 176.117 -0.012 0.000 1.048 497 I CA -0.508 60.827 61.300 0.059 0.000 1.062 497 I CB 1.942 40.017 38.000 0.126 0.000 1.238 497 I HN 0.546 nan 8.210 nan 0.000 0.426 498 D N 4.360 124.644 120.400 -0.193 0.000 2.798 498 D HA 0.495 5.135 4.640 0.000 0.000 0.308 498 D C 0.813 176.566 176.300 -0.912 0.000 1.187 498 D CA -0.608 53.091 54.000 -0.503 0.000 1.033 498 D CB 0.968 41.665 40.800 -0.172 0.000 1.445 498 D HN 0.379 nan 8.370 nan 0.000 0.550 499 A N -0.456 121.773 122.820 -0.985 0.000 2.084 499 A HA -0.198 4.122 4.320 0.000 0.000 0.221 499 A C 1.335 178.875 177.584 -0.073 0.000 1.161 499 A CA 1.886 53.584 52.037 -0.566 0.000 0.653 499 A CB -0.808 18.117 19.000 -0.126 0.000 0.802 499 A HN 0.532 nan 8.150 nan 0.000 0.457 500 D N -1.379 118.956 120.400 -0.109 0.000 2.289 500 D HA 0.336 4.976 4.640 0.000 0.000 0.207 500 D C 1.187 177.413 176.300 -0.122 0.000 0.966 500 D CA 1.434 55.407 54.000 -0.045 0.000 0.868 500 D CB 0.369 41.137 40.800 -0.054 0.000 0.943 500 D HN 0.613 nan 8.370 nan 0.000 0.514 501 G N -0.338 108.316 108.800 -0.244 0.000 2.325 501 G HA2 0.334 4.295 3.960 0.000 0.000 0.285 501 G HA3 0.334 4.295 3.960 0.000 0.000 0.285 501 G C -1.539 173.177 174.900 -0.306 0.000 1.303 501 G CA -0.305 44.467 45.100 -0.548 0.000 0.970 501 G HN 0.290 nan 8.290 nan 0.000 0.490 502 A N -0.860 121.798 122.820 -0.270 0.000 2.304 502 A HA 0.871 5.192 4.320 0.000 0.000 0.323 502 A C -0.335 177.205 177.584 -0.072 0.000 1.195 502 A CA -0.392 51.581 52.037 -0.107 0.000 0.826 502 A CB 1.593 20.558 19.000 -0.058 0.000 1.184 502 A HN 1.827 nan 8.150 nan 0.000 0.496 503 V N 2.133 122.029 119.914 -0.030 0.000 2.841 503 V HA 0.295 4.416 4.120 0.000 0.000 0.310 503 V C -0.829 175.265 176.094 0.001 0.000 1.090 503 V CA -1.008 61.280 62.300 -0.020 0.000 0.930 503 V CB 2.212 34.020 31.823 -0.024 0.000 1.014 503 V HN 0.903 nan 8.190 nan 0.000 0.425 504 D N 2.239 122.638 120.400 -0.001 0.000 2.371 504 D HA 0.190 4.831 4.640 0.000 0.000 0.256 504 D C -0.082 176.219 176.300 0.001 0.000 1.193 504 D CA 0.191 54.193 54.000 0.003 0.000 0.881 504 D CB 1.830 42.628 40.800 -0.003 0.000 1.143 504 D HN 0.254 nan 8.370 nan 0.000 0.473 505 V N 5.805 125.724 119.914 0.007 0.000 2.485 505 V HA 0.062 4.182 4.120 0.000 0.000 0.287 505 V C -1.777 174.312 176.094 -0.008 0.000 1.022 505 V CA -1.085 61.214 62.300 -0.001 0.000 1.067 505 V CB 0.406 32.232 31.823 0.005 0.000 0.967 505 V HN 0.398 nan 8.190 nan 0.000 0.479 506 P HA 0.136 nan 4.420 nan 0.000 0.271 506 P C 0.810 178.090 177.300 -0.033 0.000 1.218 506 P CA -0.389 62.698 63.100 -0.021 0.000 0.780 506 P CB 0.528 32.213 31.700 -0.025 0.000 0.901 507 E N 0.577 120.762 120.200 -0.025 0.000 2.204 507 E HA -0.168 4.182 4.350 0.000 0.000 0.195 507 E C 1.129 177.648 176.600 -0.135 0.000 0.990 507 E CA 1.258 57.633 56.400 -0.042 0.000 0.821 507 E CB -0.664 29.055 29.700 0.032 0.000 0.750 507 E HN 0.269 nan 8.360 nan 0.000 0.477 508 S N 1.496 117.135 115.700 -0.103 0.000 2.369 508 S HA -0.291 4.179 4.470 0.000 0.000 0.225 508 S C 1.990 176.498 174.600 -0.154 0.000 1.043 508 S CA 1.718 59.843 58.200 -0.124 0.000 1.074 508 S CB -0.465 62.691 63.200 -0.074 0.000 0.962 508 S HN 0.323 nan 8.310 nan 0.000 0.433 509 R N 0.781 121.213 120.500 -0.113 0.000 2.120 509 R HA 0.015 4.355 4.340 0.000 0.000 0.234 509 R C 2.146 178.366 176.300 -0.134 0.000 1.123 509 R CA 1.169 57.205 56.100 -0.106 0.000 0.975 509 R CB -0.339 29.917 30.300 -0.073 0.000 0.866 509 R HN 0.444 nan 8.270 nan 0.000 0.446 510 I N 0.106 120.583 120.570 -0.154 0.000 2.193 510 I HA -0.169 4.001 4.170 0.000 0.000 0.240 510 I C 2.513 178.417 176.117 -0.354 0.000 1.084 510 I CA 1.148 62.349 61.300 -0.165 0.000 1.365 510 I CB -0.385 37.566 38.000 -0.081 0.000 1.064 510 I HN 0.231 nan 8.210 nan 0.000 0.410 511 A N 0.360 122.772 122.820 -0.680 0.000 1.917 511 A HA -0.295 4.025 4.320 0.000 0.000 0.219 511 A C 2.336 179.578 177.584 -0.571 0.000 1.182 511 A CA 2.137 53.395 52.037 -1.297 0.000 0.633 511 A CB -0.754 17.489 19.000 -1.262 0.000 0.819 511 A HN 0.531 nan 8.150 nan 0.000 0.448 512 E N -0.091 119.912 120.200 -0.329 0.000 2.012 512 E HA -0.210 4.140 4.350 0.000 0.000 0.197 512 E C 2.039 178.553 176.600 -0.143 0.000 1.007 512 E CA 1.446 57.737 56.400 -0.182 0.000 0.816 512 E CB -0.346 29.274 29.700 -0.134 0.000 0.762 512 E HN 0.573 nan 8.360 nan 0.000 0.451 513 L N 0.557 121.699 121.223 -0.134 0.000 2.089 513 L HA -0.268 4.073 4.340 0.000 0.000 0.213 513 L C 2.685 179.508 176.870 -0.078 0.000 1.079 513 L CA 1.390 56.174 54.840 -0.093 0.000 0.758 513 L CB -0.421 41.592 42.059 -0.076 0.000 0.891 513 L HN 0.287 nan 8.230 nan 0.000 0.433 514 A N -0.261 122.514 122.820 -0.075 0.000 1.858 514 A HA -0.206 4.114 4.320 0.000 0.000 0.216 514 A C 2.322 179.900 177.584 -0.010 0.000 1.190 514 A CA 1.444 53.490 52.037 0.015 0.000 0.617 514 A CB -0.473 18.637 19.000 0.184 0.000 0.827 514 A HN 0.329 nan 8.150 nan 0.000 0.443 515 R N -0.458 120.037 120.500 -0.009 0.000 2.096 515 R HA -0.112 4.229 4.340 0.000 0.000 0.235 515 R C 2.469 178.741 176.300 -0.048 0.000 1.127 515 R CA 1.090 57.188 56.100 -0.003 0.000 0.968 515 R CB -0.587 29.713 30.300 0.001 0.000 0.861 515 R HN 0.538 nan 8.270 nan 0.000 0.440 516 A N 2.147 124.927 122.820 -0.067 0.000 1.859 516 A HA -0.204 4.116 4.320 0.000 0.000 0.217 516 A C 2.154 179.675 177.584 -0.106 0.000 1.198 516 A CA 1.623 53.614 52.037 -0.075 0.000 0.629 516 A CB -0.579 18.377 19.000 -0.073 0.000 0.830 516 A HN 0.135 nan 8.150 nan 0.000 0.446 517 I N -0.070 120.409 120.570 -0.152 0.000 2.151 517 I HA -0.276 3.894 4.170 0.000 0.000 0.243 517 I C 2.496 178.417 176.117 -0.327 0.000 1.080 517 I CA 1.668 62.812 61.300 -0.259 0.000 1.339 517 I CB -1.405 36.356 38.000 -0.397 0.000 1.039 517 I HN 0.336 nan 8.210 nan 0.000 0.409 518 I N 0.894 121.289 120.570 -0.292 0.000 2.179 518 I HA -0.269 3.901 4.170 0.000 0.000 0.242 518 I C 2.602 178.663 176.117 -0.094 0.000 1.088 518 I CA 1.468 62.649 61.300 -0.198 0.000 1.357 518 I CB -0.446 37.530 38.000 -0.040 0.000 1.051 518 I HN 0.250 nan 8.210 nan 0.000 0.409 519 E N 0.770 120.928 120.200 -0.070 0.000 2.031 519 E HA -0.214 4.136 4.350 0.000 0.000 0.193 519 E C 2.342 178.914 176.600 -0.047 0.000 0.994 519 E CA 1.923 58.298 56.400 -0.042 0.000 0.800 519 E CB -0.131 29.549 29.700 -0.034 0.000 0.752 519 E HN 0.541 nan 8.360 nan 0.000 0.447 520 S N 0.845 116.505 115.700 -0.065 0.000 2.382 520 S HA -0.139 4.331 4.470 0.000 0.000 0.228 520 S C 1.945 176.515 174.600 -0.049 0.000 1.027 520 S CA 0.760 58.927 58.200 -0.055 0.000 0.991 520 S CB -0.202 62.961 63.200 -0.063 0.000 0.823 520 S HN 0.127 nan 8.310 nan 0.000 0.469 521 R N 1.042 121.499 120.500 -0.071 0.000 2.148 521 R HA 0.185 4.525 4.340 0.000 0.000 0.223 521 R C 1.653 177.947 176.300 -0.009 0.000 1.088 521 R CA 0.563 56.639 56.100 -0.040 0.000 0.985 521 R CB -0.476 29.788 30.300 -0.061 0.000 0.880 521 R HN 0.490 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.692 115.700 -0.014 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 0.004 0.000 1.107 522 S CB 0.000 63.202 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517