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_G 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 0.000 174.745 174.700 0.076 0.000 1.109 301 T CA 0.000 62.136 62.100 0.060 0.000 1.349 301 T CB 0.000 68.905 68.868 0.062 0.000 0.612 302 T N 2.976 117.576 114.554 0.077 0.000 3.071 302 T HA 0.589 4.939 4.350 0.000 0.000 0.311 302 T C -1.004 173.749 174.700 0.089 0.000 1.042 302 T CA -0.637 61.516 62.100 0.089 0.000 1.028 302 T CB 0.686 69.613 68.868 0.100 0.000 1.068 302 T HN 0.407 nan 8.240 nan 0.000 0.451 303 I N 3.111 123.739 120.570 0.096 0.000 2.474 303 I HA 0.674 4.845 4.170 0.000 0.000 0.294 303 I C -0.270 175.912 176.117 0.108 0.000 1.005 303 I CA -1.073 60.288 61.300 0.102 0.000 1.113 303 I CB 1.666 39.734 38.000 0.113 0.000 1.289 303 I HN 0.338 nan 8.210 nan 0.000 0.436 304 V N 4.736 124.717 119.914 0.111 0.000 2.876 304 V HA 0.894 5.014 4.120 0.000 0.000 0.312 304 V C -0.738 175.431 176.094 0.125 0.000 1.085 304 V CA -0.403 61.967 62.300 0.117 0.000 0.945 304 V CB 2.140 34.031 31.823 0.114 0.000 1.017 304 V HN 0.935 nan 8.190 nan 0.000 0.428 305 A N 6.348 129.247 122.820 0.132 0.000 2.374 305 A HA 0.898 5.218 4.320 0.000 0.000 0.305 305 A C -1.534 176.141 177.584 0.150 0.000 1.053 305 A CA -0.513 51.608 52.037 0.141 0.000 0.726 305 A CB 1.368 20.450 19.000 0.136 0.000 1.229 305 A HN 0.798 nan 8.150 nan 0.000 0.431 306 L N 1.474 122.804 121.223 0.178 0.000 2.381 306 L HA 0.552 4.892 4.340 0.000 0.000 0.268 306 L C -0.096 176.931 176.870 0.262 0.000 0.997 306 L CA -0.625 54.347 54.840 0.219 0.000 0.818 306 L CB 2.441 44.654 42.059 0.257 0.000 1.310 306 L HN 0.762 nan 8.230 nan 0.000 0.416 307 K N 2.564 123.128 120.400 0.273 0.000 2.240 307 K HA 0.456 4.776 4.320 0.000 0.000 0.271 307 K C -1.436 175.374 176.600 0.350 0.000 1.018 307 K CA -0.459 55.966 56.287 0.230 0.000 0.874 307 K CB 1.038 33.635 32.500 0.161 0.000 1.098 307 K HN 0.425 nan 8.250 nan 0.000 0.458 308 Y N 2.134 122.540 120.300 0.177 0.000 2.633 308 Y HA 0.526 5.076 4.550 0.000 0.000 0.339 308 Y C -2.048 173.912 175.900 0.100 0.000 1.045 308 Y CA -2.581 55.595 58.100 0.126 0.000 1.098 308 Y CB 0.598 39.117 38.460 0.099 0.000 1.296 308 Y HN 0.415 nan 8.280 nan 0.000 0.494 309 P HA -0.241 nan 4.420 nan 0.000 0.216 309 P C 1.503 178.802 177.300 -0.003 0.000 1.167 309 P CA 2.992 66.146 63.100 0.090 0.000 0.914 309 P CB -0.444 31.349 31.700 0.155 0.000 0.793 310 G N -1.062 107.770 108.800 0.052 0.000 2.421 310 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 1.024 175.784 174.900 -0.233 0.000 1.171 310 G CA 1.401 46.503 45.100 0.003 0.000 0.775 310 G HN 0.648 nan 8.290 nan 0.000 0.543 311 G N -1.599 106.606 108.800 -0.993 0.000 2.818 311 G HA2 0.495 4.455 3.960 0.000 0.000 0.109 311 G HA3 0.495 4.455 3.960 0.000 0.000 0.109 311 G C -1.301 173.239 174.900 -0.599 0.000 1.206 311 G CA 0.461 45.289 45.100 -0.453 0.000 1.243 311 G HN 1.087 nan 8.290 nan 0.000 0.609 312 V N -1.885 117.944 119.914 -0.143 0.000 3.007 312 V HA 0.870 4.990 4.120 0.000 0.000 0.311 312 V C -0.969 175.310 176.094 0.309 0.000 1.120 312 V CA -0.982 61.391 62.300 0.121 0.000 0.980 312 V CB 1.315 33.213 31.823 0.124 0.000 1.033 312 V HN 1.303 nan 8.190 nan 0.000 0.429 313 V N 4.949 125.057 119.914 0.323 0.000 2.604 313 V HA 0.808 4.928 4.120 0.000 0.000 0.305 313 V C -0.565 175.638 176.094 0.181 0.000 1.043 313 V CA -0.540 61.904 62.300 0.241 0.000 0.888 313 V CB 1.722 33.671 31.823 0.210 0.000 0.995 313 V HN 1.150 nan 8.190 nan 0.000 0.429 314 M N 6.674 126.364 119.600 0.149 0.000 2.395 314 M HA 0.891 5.371 4.480 0.000 0.000 0.307 314 M C -1.001 175.364 176.300 0.109 0.000 1.091 314 M CA -0.339 55.041 55.300 0.134 0.000 0.919 314 M CB 1.861 34.547 32.600 0.143 0.000 1.662 314 M HN 0.891 nan 8.290 nan 0.000 0.440 315 A N 3.065 125.946 122.820 0.103 0.000 2.455 315 A HA 0.918 5.238 4.320 0.000 0.000 0.300 315 A C -0.916 176.720 177.584 0.086 0.000 1.040 315 A CA -0.423 51.665 52.037 0.086 0.000 0.697 315 A CB 1.754 20.805 19.000 0.083 0.000 1.265 315 A HN 0.995 nan 8.150 nan 0.000 0.407 316 G N 1.000 109.843 108.800 0.072 0.000 2.667 316 G HA2 0.562 4.522 3.960 0.000 0.000 0.298 316 G HA3 0.562 4.522 3.960 0.000 0.000 0.298 316 G C -0.712 174.222 174.900 0.056 0.000 1.377 316 G CA -0.093 45.049 45.100 0.070 0.000 0.964 316 G HN 1.045 nan 8.290 nan 0.000 0.493 317 D N -0.668 119.765 120.400 0.055 0.000 2.273 317 D HA 0.218 4.858 4.640 0.000 0.000 0.247 317 D C 0.854 177.169 176.300 0.025 0.000 1.313 317 D CA -0.301 53.724 54.000 0.041 0.000 0.974 317 D CB 0.642 41.462 40.800 0.033 0.000 1.157 317 D HN 0.368 nan 8.370 nan 0.000 0.533 318 R N -1.265 119.241 120.500 0.010 0.000 2.600 318 R HA 0.254 4.594 4.340 0.000 0.000 0.392 318 R C 0.086 176.383 176.300 -0.005 0.000 1.032 318 R CA -0.692 55.408 56.100 -0.000 0.000 1.139 318 R CB -0.384 29.910 30.300 -0.010 0.000 1.400 318 R HN 0.262 nan 8.270 nan 0.000 0.566 319 R N 1.504 122.002 120.500 -0.002 0.000 2.594 319 R HA 0.211 4.551 4.340 0.000 0.000 0.272 319 R C -0.709 175.594 176.300 0.005 0.000 1.074 319 R CA 0.349 56.446 56.100 -0.005 0.000 1.105 319 R CB 0.846 31.143 30.300 -0.006 0.000 1.008 319 R HN 0.042 nan 8.270 nan 0.000 0.472 320 S N 1.878 117.579 115.700 0.002 0.000 2.733 320 S HA 0.361 4.831 4.470 0.000 0.000 0.294 320 S C -1.227 173.374 174.600 0.002 0.000 1.149 320 S CA -0.527 57.677 58.200 0.007 0.000 1.034 320 S CB 1.003 64.207 63.200 0.007 0.000 1.015 320 S HN 0.715 nan 8.310 nan 0.000 0.486 321 T N 2.518 117.075 114.554 0.005 0.000 2.932 321 T HA 0.641 4.991 4.350 0.000 0.000 0.289 321 T C -1.136 173.566 174.700 0.003 0.000 1.039 321 T CA -0.426 61.675 62.100 0.002 0.000 1.024 321 T CB 1.768 70.638 68.868 0.004 0.000 1.090 321 T HN 0.659 nan 8.240 nan 0.000 0.496 322 Q N 2.178 121.978 119.800 0.001 0.000 2.650 322 Q HA 0.503 4.843 4.340 0.000 0.000 0.239 322 Q C 0.265 176.266 176.000 0.000 0.000 0.893 322 Q CA 0.098 55.901 55.803 0.000 0.000 0.755 322 Q CB 0.369 29.106 28.738 -0.002 0.000 1.349 322 Q HN 1.375 nan 8.270 nan 0.000 0.461 323 G N 3.667 112.468 108.800 0.002 0.000 2.498 323 G HA2 -0.347 3.613 3.960 0.000 0.000 0.251 323 G HA3 -0.347 3.613 3.960 0.000 0.000 0.251 323 G C -0.264 174.637 174.900 0.003 0.000 1.170 323 G CA 0.042 45.144 45.100 0.002 0.000 0.944 323 G HN 0.901 nan 8.290 nan 0.000 0.567 324 N N -0.288 118.412 118.700 0.001 0.000 2.761 324 N HA 0.498 5.238 4.740 0.000 0.000 0.317 324 N C 0.025 175.533 175.510 -0.004 0.000 1.546 324 N CA -0.260 52.790 53.050 -0.001 0.000 1.015 324 N CB 0.621 39.107 38.487 -0.001 0.000 1.343 324 N HN 0.566 nan 8.380 nan 0.000 0.504 325 M N 1.920 121.518 119.600 -0.004 0.000 2.151 325 M HA 0.372 4.852 4.480 0.000 0.000 0.290 325 M C -1.378 174.918 176.300 -0.007 0.000 0.965 325 M CA -0.789 54.507 55.300 -0.006 0.000 0.930 325 M CB 1.759 34.356 32.600 -0.005 0.000 1.560 325 M HN 0.129 nan 8.290 nan 0.000 0.438 326 I N 3.589 124.153 120.570 -0.010 0.000 2.598 326 I HA -0.003 4.167 4.170 0.000 0.000 0.284 326 I C 0.985 177.096 176.117 -0.010 0.000 1.140 326 I CA 0.644 61.937 61.300 -0.012 0.000 1.420 326 I CB 0.913 38.902 38.000 -0.018 0.000 1.387 326 I HN 0.769 nan 8.210 nan 0.000 0.553 327 S N 2.782 118.478 115.700 -0.008 0.000 2.733 327 S HA 0.527 4.997 4.470 0.000 0.000 0.247 327 S C 0.325 174.921 174.600 -0.006 0.000 1.043 327 S CA -0.067 58.129 58.200 -0.006 0.000 1.066 327 S CB 0.497 63.695 63.200 -0.004 0.000 1.045 327 S HN 0.822 nan 8.310 nan 0.000 0.586 328 G N 1.393 110.188 108.800 -0.008 0.000 2.755 328 G HA2 0.548 4.509 3.960 0.000 0.000 0.297 328 G HA3 0.548 4.509 3.960 0.000 0.000 0.297 328 G C -0.308 174.583 174.900 -0.015 0.000 1.441 328 G CA -1.030 44.065 45.100 -0.008 0.000 0.964 328 G HN 0.177 nan 8.290 nan 0.000 0.540 329 R N 0.321 120.810 120.500 -0.019 0.000 2.541 329 R HA 0.257 4.597 4.340 0.000 0.000 0.332 329 R C -0.466 175.814 176.300 -0.033 0.000 0.951 329 R CA 0.030 56.111 56.100 -0.031 0.000 1.136 329 R CB 0.967 31.244 30.300 -0.039 0.000 1.449 329 R HN 0.486 nan 8.270 nan 0.000 0.531 330 D N 0.497 120.884 120.400 -0.021 0.000 2.881 330 D HA 0.062 4.702 4.640 0.000 0.000 0.325 330 D C -0.222 176.070 176.300 -0.014 0.000 1.621 330 D CA -0.323 53.665 54.000 -0.019 0.000 0.785 330 D CB 0.040 40.830 40.800 -0.017 0.000 1.233 330 D HN -0.143 nan 8.370 nan 0.000 0.447 331 V N 0.978 120.886 119.914 -0.010 0.000 2.637 331 V HA 0.197 4.317 4.120 0.000 0.000 0.296 331 V C 0.879 176.954 176.094 -0.031 0.000 1.046 331 V CA -0.203 62.093 62.300 -0.007 0.000 1.066 331 V CB 0.658 32.487 31.823 0.011 0.000 0.968 331 V HN 0.071 nan 8.190 nan 0.000 0.483 332 R N 3.714 124.173 120.500 -0.070 0.000 2.408 332 R HA 0.263 4.603 4.340 0.000 0.000 0.308 332 R C 0.664 176.802 176.300 -0.270 0.000 1.210 332 R CA -0.222 55.774 56.100 -0.174 0.000 1.115 332 R CB 0.409 30.568 30.300 -0.234 0.000 1.127 332 R HN 0.640 nan 8.270 nan 0.000 0.523 333 K N 0.725 121.047 120.400 -0.131 0.000 2.444 333 K HA 0.090 4.410 4.320 0.000 0.000 0.193 333 K C -0.001 176.597 176.600 -0.004 0.000 1.024 333 K CA 0.301 56.581 56.287 -0.012 0.000 1.077 333 K CB 0.712 33.251 32.500 0.063 0.000 0.833 333 K HN 0.162 nan 8.250 nan 0.000 0.517 334 V N 1.666 121.475 119.914 -0.176 0.000 2.409 334 V HA 0.317 4.438 4.120 0.000 0.000 0.291 334 V C -1.009 174.985 176.094 -0.168 0.000 1.020 334 V CA -1.017 61.262 62.300 -0.036 0.000 0.848 334 V CB 0.458 32.289 31.823 0.014 0.000 0.990 334 V HN 0.020 nan 8.190 nan 0.000 0.430 335 Y N 3.350 123.698 120.300 0.080 0.000 2.485 335 Y HA 0.611 5.161 4.550 0.000 0.000 0.345 335 Y C 0.167 176.109 175.900 0.071 0.000 0.998 335 Y CA -1.073 57.070 58.100 0.072 0.000 1.059 335 Y CB 1.989 40.497 38.460 0.079 0.000 1.234 335 Y HN 0.468 nan 8.280 nan 0.000 0.461 336 I N 2.861 123.554 120.570 0.205 0.000 2.269 336 I HA 0.061 4.231 4.170 0.000 0.000 0.293 336 I C 0.590 176.774 176.117 0.113 0.000 1.106 336 I CA 0.181 61.558 61.300 0.129 0.000 1.248 336 I CB 0.602 38.643 38.000 0.069 0.000 1.444 336 I HN 0.845 nan 8.210 nan 0.000 0.497 337 T N 3.162 117.777 114.554 0.102 0.000 2.737 337 T HA -0.074 4.277 4.350 0.000 0.000 0.265 337 T C 0.444 175.119 174.700 -0.041 0.000 1.038 337 T CA 0.988 63.096 62.100 0.013 0.000 1.144 337 T CB -0.174 68.676 68.868 -0.030 0.000 0.866 337 T HN 0.736 nan 8.240 nan 0.000 0.434 338 D N -0.490 119.909 120.400 -0.002 0.000 2.895 338 D HA 0.200 4.840 4.640 0.000 0.000 0.320 338 D C 0.069 176.381 176.300 0.021 0.000 1.249 338 D CA -0.691 53.317 54.000 0.012 0.000 0.997 338 D CB 0.023 40.833 40.800 0.016 0.000 1.430 338 D HN -0.269 nan 8.370 nan 0.000 0.558 339 D N -1.409 118.999 120.400 0.014 0.000 2.221 339 D HA -0.115 4.525 4.640 0.000 0.000 0.204 339 D C 0.342 176.400 176.300 -0.404 0.000 0.982 339 D CA 1.401 55.299 54.000 -0.170 0.000 0.857 339 D CB 0.066 40.770 40.800 -0.160 0.000 0.934 339 D HN 0.374 nan 8.370 nan 0.000 0.475 340 Y N -0.826 119.534 120.300 0.100 0.000 2.675 340 Y HA 0.211 4.761 4.550 0.000 0.000 0.248 340 Y C 0.020 176.032 175.900 0.187 0.000 1.161 340 Y CA -0.257 57.931 58.100 0.145 0.000 1.203 340 Y CB 0.830 39.404 38.460 0.189 0.000 1.262 340 Y HN -0.289 nan 8.280 nan 0.000 0.544 341 T N 0.640 115.338 114.554 0.240 0.000 2.841 341 T HA 0.796 5.146 4.350 0.000 0.000 0.285 341 T C -0.333 174.475 174.700 0.179 0.000 0.991 341 T CA -0.719 61.524 62.100 0.239 0.000 0.966 341 T CB 1.810 70.796 68.868 0.196 0.000 0.962 341 T HN 0.141 nan 8.240 nan 0.000 0.438 342 A N 2.161 125.103 122.820 0.204 0.000 2.330 342 A HA 0.834 5.154 4.320 0.000 0.000 0.327 342 A C 0.051 177.769 177.584 0.225 0.000 1.155 342 A CA -0.793 51.359 52.037 0.192 0.000 0.803 342 A CB 1.404 20.505 19.000 0.169 0.000 1.208 342 A HN 0.729 nan 8.150 nan 0.000 0.477 343 T N 1.245 115.945 114.554 0.243 0.000 2.841 343 T HA 0.635 4.985 4.350 0.000 0.000 0.285 343 T C 0.091 174.951 174.700 0.268 0.000 0.991 343 T CA 0.208 62.451 62.100 0.239 0.000 0.966 343 T CB 0.829 69.838 68.868 0.235 0.000 0.962 343 T HN 1.233 nan 8.240 nan 0.000 0.438 344 G N 3.326 112.258 108.800 0.219 0.000 2.417 344 G HA2 0.715 4.676 3.960 0.000 0.000 0.334 344 G HA3 0.715 4.676 3.960 0.000 0.000 0.334 344 G C -1.047 173.967 174.900 0.191 0.000 1.150 344 G CA -0.889 44.344 45.100 0.221 0.000 0.923 344 G HN 0.871 nan 8.290 nan 0.000 0.485 345 I N -1.146 119.546 120.570 0.204 0.000 2.607 345 I HA 0.788 4.958 4.170 0.000 0.000 0.290 345 I C -0.130 176.078 176.117 0.152 0.000 1.129 345 I CA -1.746 59.662 61.300 0.179 0.000 1.042 345 I CB 1.634 39.757 38.000 0.205 0.000 1.242 345 I HN 0.706 nan 8.210 nan 0.000 0.421 346 A N 3.330 126.227 122.820 0.128 0.000 2.384 346 A HA 1.067 5.387 4.320 0.000 0.000 0.312 346 A C 0.474 178.108 177.584 0.082 0.000 1.113 346 A CA -0.049 52.048 52.037 0.100 0.000 0.779 346 A CB 1.019 20.075 19.000 0.093 0.000 1.307 346 A HN 2.271 nan 8.150 nan 0.000 0.436 347 G N -0.310 108.526 108.800 0.060 0.000 2.709 347 G HA2 -0.039 3.922 3.960 0.000 0.000 0.228 347 G HA3 -0.039 3.922 3.960 0.000 0.000 0.228 347 G C 0.096 175.006 174.900 0.017 0.000 1.215 347 G CA -0.012 45.111 45.100 0.038 0.000 1.003 347 G HN 1.406 nan 8.290 nan 0.000 0.584 348 T N 2.362 116.911 114.554 -0.009 0.000 2.738 348 T HA 0.524 4.874 4.350 0.000 0.000 0.293 348 T C 1.680 176.352 174.700 -0.048 0.000 0.913 348 T CA 1.062 63.142 62.100 -0.033 0.000 1.103 348 T CB 1.098 69.934 68.868 -0.053 0.000 0.880 348 T HN 1.506 nan 8.240 nan 0.000 0.526 349 A N 4.451 127.257 122.820 -0.023 0.000 1.873 349 A HA -0.090 4.230 4.320 0.000 0.000 0.218 349 A C 2.600 180.159 177.584 -0.041 0.000 1.193 349 A CA 2.015 54.045 52.037 -0.011 0.000 0.629 349 A CB -1.175 17.827 19.000 0.004 0.000 0.826 349 A HN 0.919 nan 8.150 nan 0.000 0.447 350 A N -0.822 121.963 122.820 -0.058 0.000 1.958 350 A HA -0.084 4.236 4.320 0.000 0.000 0.221 350 A C 2.246 179.741 177.584 -0.149 0.000 1.178 350 A CA 2.281 54.271 52.037 -0.080 0.000 0.642 350 A CB -0.985 17.972 19.000 -0.073 0.000 0.816 350 A HN 0.543 nan 8.150 nan 0.000 0.453 351 V N -0.588 119.195 119.914 -0.219 0.000 2.346 351 V HA -0.112 4.008 4.120 0.000 0.000 0.244 351 V C 3.009 178.806 176.094 -0.496 0.000 1.037 351 V CA 1.581 63.617 62.300 -0.440 0.000 1.029 351 V CB -1.494 30.006 31.823 -0.539 0.000 0.663 351 V HN 0.610 nan 8.190 nan 0.000 0.454 352 A N 0.325 122.993 122.820 -0.255 0.000 1.884 352 A HA -0.224 4.096 4.320 0.000 0.000 0.219 352 A C 2.431 179.981 177.584 -0.056 0.000 1.197 352 A CA 2.521 54.520 52.037 -0.064 0.000 0.637 352 A CB -0.988 18.041 19.000 0.048 0.000 0.827 352 A HN 0.315 nan 8.150 nan 0.000 0.450 353 V N -0.082 119.804 119.914 -0.047 0.000 2.332 353 V HA -0.267 3.853 4.120 0.000 0.000 0.248 353 V C 2.584 178.598 176.094 -0.132 0.000 1.055 353 V CA 2.380 64.648 62.300 -0.053 0.000 1.038 353 V CB -0.623 31.215 31.823 0.025 0.000 0.651 353 V HN 0.709 nan 8.190 nan 0.000 0.450 354 E N -0.826 119.295 120.200 -0.132 0.000 2.107 354 E HA -0.153 4.197 4.350 0.000 0.000 0.191 354 E C 2.220 178.806 176.600 -0.023 0.000 0.982 354 E CA 0.845 57.181 56.400 -0.106 0.000 0.809 354 E CB -0.038 29.578 29.700 -0.139 0.000 0.756 354 E HN 0.502 nan 8.360 nan 0.000 0.459 355 F N 1.331 121.208 119.950 -0.123 0.000 2.043 355 F HA -0.229 4.298 4.527 0.000 0.000 0.297 355 F C 2.531 178.245 175.800 -0.143 0.000 1.121 355 F CA 1.215 59.131 58.000 -0.139 0.000 1.199 355 F CB -1.430 37.470 39.000 -0.167 0.000 0.968 355 F HN 0.062 nan 8.300 nan 0.000 0.478 356 A N -0.175 122.624 122.820 -0.036 0.000 1.859 356 A HA -0.270 4.050 4.320 0.000 0.000 0.217 356 A C 2.441 179.928 177.584 -0.162 0.000 1.198 356 A CA 2.156 54.040 52.037 -0.255 0.000 0.629 356 A CB -1.011 17.366 19.000 -1.038 0.000 0.830 356 A HN 0.324 nan 8.150 nan 0.000 0.446 357 R N -1.144 119.245 120.500 -0.185 0.000 2.094 357 R HA -0.179 4.161 4.340 0.000 0.000 0.239 357 R C 2.126 178.415 176.300 -0.018 0.000 1.137 357 R CA 1.899 57.948 56.100 -0.085 0.000 0.943 357 R CB -0.474 29.789 30.300 -0.062 0.000 0.850 357 R HN 0.450 nan 8.270 nan 0.000 0.433 358 L N 0.134 121.367 121.223 0.017 0.000 2.017 358 L HA -0.199 4.141 4.340 0.000 0.000 0.208 358 L C 2.046 178.965 176.870 0.081 0.000 1.073 358 L CA 1.778 56.644 54.840 0.044 0.000 0.745 358 L CB -1.211 40.888 42.059 0.067 0.000 0.894 358 L HN 0.233 nan 8.230 nan 0.000 0.432 359 Y N 0.607 120.874 120.300 -0.056 0.000 2.128 359 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 359 Y C 2.448 178.318 175.900 -0.050 0.000 1.154 359 Y CA 1.728 59.779 58.100 -0.081 0.000 1.149 359 Y CB -0.974 37.408 38.460 -0.131 0.000 0.976 359 Y HN 0.260 nan 8.280 nan 0.000 0.505 360 A N -0.424 122.327 122.820 -0.115 0.000 1.892 360 A HA -0.229 4.091 4.320 0.000 0.000 0.218 360 A C 2.419 179.946 177.584 -0.095 0.000 1.188 360 A CA 2.700 54.641 52.037 -0.159 0.000 0.631 360 A CB -1.435 17.529 19.000 -0.060 0.000 0.822 360 A HN 0.343 nan 8.150 nan 0.000 0.447 361 V N -0.199 119.694 119.914 -0.036 0.000 2.343 361 V HA -0.293 3.827 4.120 0.000 0.000 0.247 361 V C 2.483 178.590 176.094 0.022 0.000 1.051 361 V CA 2.370 64.668 62.300 -0.004 0.000 1.036 361 V CB -0.880 30.935 31.823 -0.013 0.000 0.654 361 V HN 0.755 nan 8.190 nan 0.000 0.451 362 E N 0.201 120.404 120.200 0.005 0.000 2.038 362 E HA -0.225 4.125 4.350 0.000 0.000 0.195 362 E C 2.225 178.866 176.600 0.068 0.000 1.000 362 E CA 1.671 58.102 56.400 0.051 0.000 0.803 362 E CB -0.159 29.580 29.700 0.065 0.000 0.750 362 E HN 0.562 nan 8.360 nan 0.000 0.448 363 L N 0.499 121.676 121.223 -0.076 0.000 1.970 363 L HA -0.224 4.116 4.340 0.000 0.000 0.212 363 L C 2.795 179.689 176.870 0.040 0.000 1.071 363 L CA 1.862 56.652 54.840 -0.083 0.000 0.751 363 L CB -0.696 41.206 42.059 -0.261 0.000 0.889 363 L HN 0.287 nan 8.230 nan 0.000 0.432 364 E N -0.687 119.528 120.200 0.025 0.000 2.118 364 E HA -0.302 4.048 4.350 0.000 0.000 0.195 364 E C 2.234 178.893 176.600 0.098 0.000 0.992 364 E CA 1.233 57.667 56.400 0.056 0.000 0.804 364 E CB -0.096 29.628 29.700 0.039 0.000 0.741 364 E HN 0.483 nan 8.360 nan 0.000 0.458 365 H N -0.943 118.145 119.070 0.030 0.000 2.353 365 H HA -0.184 4.372 4.556 0.000 0.000 0.300 365 H C 1.938 177.298 175.328 0.053 0.000 1.090 365 H CA 1.818 57.887 56.048 0.034 0.000 1.327 365 H CB -0.150 29.633 29.762 0.035 0.000 1.383 365 H HN 0.311 nan 8.280 nan 0.000 0.508 366 Y N 1.692 121.994 120.300 0.003 0.000 2.128 366 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 366 Y C 2.804 178.661 175.900 -0.071 0.000 1.154 366 Y CA 2.219 60.291 58.100 -0.047 0.000 1.149 366 Y CB -0.330 38.124 38.460 -0.010 0.000 0.976 366 Y HN 0.304 nan 8.280 nan 0.000 0.505 367 E N 0.146 120.410 120.200 0.107 0.000 2.033 367 E HA -0.273 4.077 4.350 0.000 0.000 0.199 367 E C 2.098 178.655 176.600 -0.072 0.000 1.011 367 E CA 1.946 58.369 56.400 0.039 0.000 0.815 367 E CB -0.132 29.613 29.700 0.075 0.000 0.755 367 E HN 0.455 nan 8.360 nan 0.000 0.451 368 K N -0.052 120.301 120.400 -0.079 0.000 2.211 368 K HA -0.154 4.166 4.320 0.000 0.000 0.204 368 K C 2.201 178.698 176.600 -0.172 0.000 1.047 368 K CA 0.979 57.204 56.287 -0.103 0.000 0.935 368 K CB -0.044 32.407 32.500 -0.082 0.000 0.728 368 K HN 0.248 nan 8.250 nan 0.000 0.452 369 L N 0.511 121.570 121.223 -0.274 0.000 2.130 369 L HA -0.083 4.257 4.340 0.000 0.000 0.200 369 L C 2.112 178.810 176.870 -0.286 0.000 1.075 369 L CA 0.823 55.482 54.840 -0.303 0.000 0.768 369 L CB -0.069 41.750 42.059 -0.400 0.000 0.933 369 L HN 0.057 nan 8.230 nan 0.000 0.451 370 E N -0.202 119.753 120.200 -0.408 0.000 2.385 370 E HA 0.042 4.392 4.350 0.000 0.000 0.194 370 E C 1.559 178.040 176.600 -0.198 0.000 1.013 370 E CA 0.873 57.049 56.400 -0.372 0.000 0.866 370 E CB 0.362 29.651 29.700 -0.686 0.000 0.832 370 E HN 0.498 nan 8.360 nan 0.000 0.500 371 G N 0.447 109.156 108.800 -0.152 0.000 2.175 371 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 371 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 371 G C 0.204 175.093 174.900 -0.017 0.000 0.982 371 G CA 0.327 45.386 45.100 -0.068 0.000 0.641 371 G HN 0.163 nan 8.290 nan 0.000 0.527 372 V N 2.036 121.951 119.914 0.002 0.000 2.808 372 V HA 0.576 4.696 4.120 0.000 0.000 0.308 372 V C -2.053 174.138 176.094 0.162 0.000 1.099 372 V CA -1.438 60.907 62.300 0.074 0.000 0.920 372 V CB 2.627 34.494 31.823 0.073 0.000 1.014 372 V HN 0.124 nan 8.190 nan 0.000 0.425 373 P HA 0.117 nan 4.420 nan 0.000 0.269 373 P C -0.204 177.178 177.300 0.137 0.000 1.217 373 P CA -0.026 63.174 63.100 0.165 0.000 0.783 373 P CB 0.762 32.539 31.700 0.130 0.000 0.898 374 L N 1.114 122.346 121.223 0.016 0.000 2.483 374 L HA 0.059 4.399 4.340 0.000 0.000 0.275 374 L C 1.243 178.052 176.870 -0.101 0.000 1.220 374 L CA 0.017 54.739 54.840 -0.197 0.000 0.833 374 L CB -0.263 41.576 42.059 -0.367 0.000 1.102 374 L HN 0.450 nan 8.230 nan 0.000 0.490 375 T N -0.292 114.184 114.554 -0.130 0.000 2.791 375 T HA -0.088 4.263 4.350 0.000 0.000 0.323 375 T C 0.796 175.470 174.700 -0.044 0.000 1.082 375 T CA -0.299 61.747 62.100 -0.090 0.000 1.084 375 T CB 0.419 69.230 68.868 -0.095 0.000 0.992 375 T HN 0.437 nan 8.240 nan 0.000 0.547 376 F N 1.381 121.270 119.950 -0.101 0.000 2.171 376 F HA 0.009 4.536 4.527 0.000 0.000 0.300 376 F C 2.490 178.214 175.800 -0.128 0.000 1.090 376 F CA 1.440 59.391 58.000 -0.081 0.000 1.293 376 F CB -0.906 38.058 39.000 -0.061 0.000 1.013 376 F HN 0.703 nan 8.300 nan 0.000 0.486 377 A N 0.277 123.058 122.820 -0.064 0.000 1.883 377 A HA -0.117 4.204 4.320 0.000 0.000 0.217 377 A C 2.542 179.960 177.584 -0.278 0.000 1.186 377 A CA 1.865 53.792 52.037 -0.182 0.000 0.624 377 A CB -1.813 17.150 19.000 -0.062 0.000 0.822 377 A HN 0.494 nan 8.150 nan 0.000 0.444 378 G N -0.194 108.473 108.800 -0.221 0.000 2.491 378 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 378 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 378 G C 1.662 176.398 174.900 -0.273 0.000 1.180 378 G CA 1.221 46.173 45.100 -0.246 0.000 0.774 378 G HN 0.596 nan 8.290 nan 0.000 0.562 379 K N -0.022 120.200 120.400 -0.296 0.000 2.074 379 K HA -0.067 4.254 4.320 0.000 0.000 0.209 379 K C 2.483 178.932 176.600 -0.252 0.000 1.048 379 K CA 1.247 57.392 56.287 -0.237 0.000 0.926 379 K CB -0.317 32.012 32.500 -0.285 0.000 0.713 379 K HN 0.361 nan 8.250 nan 0.000 0.444 380 I N 1.411 121.676 120.570 -0.509 0.000 2.127 380 I HA -0.317 3.853 4.170 0.000 0.000 0.241 380 I C 2.316 178.165 176.117 -0.447 0.000 1.075 380 I CA 1.169 62.149 61.300 -0.533 0.000 1.334 380 I CB -0.402 37.022 38.000 -0.959 0.000 1.040 380 I HN 0.200 nan 8.210 nan 0.000 0.405 381 N N 0.837 119.278 118.700 -0.431 0.000 2.061 381 N HA -0.204 4.536 4.740 0.000 0.000 0.193 381 N C 1.938 177.355 175.510 -0.155 0.000 1.030 381 N CA 1.493 54.396 53.050 -0.244 0.000 0.856 381 N CB -0.009 38.394 38.487 -0.141 0.000 1.023 381 N HN 0.068 nan 8.380 nan 0.000 0.424 382 R N 0.673 121.085 120.500 -0.147 0.000 2.080 382 R HA -0.101 4.239 4.340 0.000 0.000 0.236 382 R C 2.290 178.454 176.300 -0.227 0.000 1.137 382 R CA 0.817 56.858 56.100 -0.099 0.000 0.943 382 R CB -1.523 28.786 30.300 0.015 0.000 0.846 382 R HN 0.390 nan 8.270 nan 0.000 0.431 383 L N 0.594 121.556 121.223 -0.435 0.000 2.042 383 L HA -0.163 4.177 4.340 0.000 0.000 0.210 383 L C 2.285 178.736 176.870 -0.699 0.000 1.076 383 L CA 1.637 55.924 54.840 -0.923 0.000 0.749 383 L CB -0.429 40.784 42.059 -1.410 0.000 0.893 383 L HN 0.216 nan 8.230 nan 0.000 0.432 384 A N 0.194 122.836 122.820 -0.296 0.000 1.883 384 A HA -0.257 4.063 4.320 0.000 0.000 0.217 384 A C 2.085 179.625 177.584 -0.073 0.000 1.186 384 A CA 2.085 54.130 52.037 0.014 0.000 0.624 384 A CB -0.805 18.380 19.000 0.307 0.000 0.822 384 A HN 0.485 nan 8.150 nan 0.000 0.444 385 I N -1.099 119.418 120.570 -0.089 0.000 2.127 385 I HA -0.322 3.849 4.170 0.000 0.000 0.241 385 I C 2.697 178.748 176.117 -0.110 0.000 1.075 385 I CA 1.956 63.218 61.300 -0.062 0.000 1.334 385 I CB -0.250 37.725 38.000 -0.042 0.000 1.040 385 I HN 0.491 nan 8.210 nan 0.000 0.405 386 M N 0.292 119.770 119.600 -0.204 0.000 2.088 386 M HA -0.282 4.198 4.480 0.000 0.000 0.256 386 M C 2.308 178.434 176.300 -0.290 0.000 1.071 386 M CA 2.089 57.239 55.300 -0.251 0.000 1.097 386 M CB -0.153 32.196 32.600 -0.419 0.000 1.315 386 M HN 0.069 nan 8.290 nan 0.000 0.406 387 V N 0.108 119.744 119.914 -0.464 0.000 2.332 387 V HA -0.306 3.815 4.120 0.000 0.000 0.248 387 V C 2.410 178.469 176.094 -0.058 0.000 1.055 387 V CA 2.386 64.490 62.300 -0.326 0.000 1.038 387 V CB -0.993 30.617 31.823 -0.355 0.000 0.651 387 V HN 0.543 nan 8.190 nan 0.000 0.450 388 R N 0.537 121.012 120.500 -0.041 0.000 2.075 388 R HA -0.095 4.245 4.340 0.000 0.000 0.232 388 R C 2.277 178.590 176.300 0.023 0.000 1.126 388 R CA 1.493 57.599 56.100 0.011 0.000 0.963 388 R CB -0.802 29.509 30.300 0.018 0.000 0.858 388 R HN 0.523 nan 8.270 nan 0.000 0.435 389 G N -0.291 108.517 108.800 0.014 0.000 2.601 389 G HA2 -0.280 3.680 3.960 0.000 0.000 0.214 389 G HA3 -0.280 3.680 3.960 0.000 0.000 0.214 389 G C 0.968 175.908 174.900 0.066 0.000 1.132 389 G CA 0.950 46.070 45.100 0.034 0.000 0.761 389 G HN 0.393 nan 8.290 nan 0.000 0.550 390 N N -0.807 117.951 118.700 0.097 0.000 2.171 390 N HA 0.203 4.943 4.740 0.000 0.000 0.212 390 N C 1.749 177.304 175.510 0.076 0.000 1.184 390 N CA -0.332 52.788 53.050 0.117 0.000 0.888 390 N CB -0.032 38.608 38.487 0.255 0.000 1.038 390 N HN 0.169 nan 8.380 nan 0.000 0.517 391 L N 0.029 121.287 121.223 0.058 0.000 2.042 391 L HA -0.169 4.171 4.340 0.000 0.000 0.210 391 L C 2.036 178.924 176.870 0.030 0.000 1.076 391 L CA 1.662 56.527 54.840 0.043 0.000 0.749 391 L CB -0.496 41.583 42.059 0.033 0.000 0.893 391 L HN 0.283 nan 8.230 nan 0.000 0.432 392 A N -0.122 122.713 122.820 0.024 0.000 1.849 392 A HA -0.293 4.028 4.320 0.000 0.000 0.217 392 A C 2.455 180.046 177.584 0.011 0.000 1.202 392 A CA 2.270 54.316 52.037 0.015 0.000 0.629 392 A CB -1.067 17.940 19.000 0.012 0.000 0.834 392 A HN 0.536 nan 8.150 nan 0.000 0.447 393 A N -0.406 122.420 122.820 0.009 0.000 1.883 393 A HA 0.097 4.417 4.320 0.000 0.000 0.217 393 A C 2.554 180.137 177.584 -0.001 0.000 1.186 393 A CA 2.556 54.591 52.037 -0.003 0.000 0.624 393 A CB -1.212 17.777 19.000 -0.018 0.000 0.822 393 A HN 1.281 nan 8.150 nan 0.000 0.444 394 A N -0.973 121.856 122.820 0.014 0.000 1.917 394 A HA -0.206 4.114 4.320 0.000 0.000 0.219 394 A C 2.149 179.741 177.584 0.014 0.000 1.182 394 A CA 2.177 54.226 52.037 0.020 0.000 0.633 394 A CB -0.533 18.493 19.000 0.043 0.000 0.819 394 A HN 0.435 nan 8.150 nan 0.000 0.448 395 M N -0.748 118.860 119.600 0.014 0.000 2.144 395 M HA -0.206 4.274 4.480 0.000 0.000 0.260 395 M C 2.162 178.464 176.300 0.005 0.000 1.067 395 M CA 1.731 57.037 55.300 0.010 0.000 1.095 395 M CB -1.366 31.240 32.600 0.009 0.000 1.365 395 M HN 0.567 nan 8.290 nan 0.000 0.406 396 Q N -1.816 117.985 119.800 0.001 0.000 2.269 396 Q HA 0.083 4.423 4.340 0.000 0.000 0.201 396 Q C 1.572 177.570 176.000 -0.004 0.000 0.946 396 Q CA 1.103 56.904 55.803 -0.002 0.000 0.877 396 Q CB 0.373 29.108 28.738 -0.005 0.000 0.963 396 Q HN 0.718 nan 8.270 nan 0.000 0.472 397 G N -1.008 107.788 108.800 -0.005 0.000 3.617 397 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 397 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 397 G C -0.238 174.654 174.900 -0.014 0.000 0.967 397 G CA -0.624 44.471 45.100 -0.007 0.000 0.878 397 G HN 0.061 nan 8.290 nan 0.000 0.439 398 L N 2.666 123.875 121.223 -0.023 0.000 2.697 398 L HA 0.448 4.788 4.340 0.000 0.000 0.239 398 L C 0.499 177.344 176.870 -0.041 0.000 1.430 398 L CA 0.020 54.833 54.840 -0.045 0.000 1.193 398 L CB -0.429 41.594 42.059 -0.061 0.000 1.516 398 L HN 0.367 nan 8.230 nan 0.000 0.439 399 L N 1.400 122.614 121.223 -0.015 0.000 2.349 399 L HA 0.684 5.025 4.340 0.000 0.000 0.275 399 L C 0.127 177.007 176.870 0.016 0.000 1.115 399 L CA -0.064 54.785 54.840 0.014 0.000 0.820 399 L CB 0.935 43.009 42.059 0.026 0.000 1.135 399 L HN 0.331 nan 8.230 nan 0.000 0.445 400 A N 5.573 128.438 122.820 0.075 0.000 2.466 400 A HA 0.631 4.951 4.320 0.000 0.000 0.284 400 A C -1.915 175.824 177.584 0.258 0.000 1.049 400 A CA -0.469 51.645 52.037 0.128 0.000 0.760 400 A CB 0.857 19.853 19.000 -0.008 0.000 1.274 400 A HN 0.497 nan 8.150 nan 0.000 0.412 401 L N 4.524 125.847 121.223 0.167 0.000 2.280 401 L HA 0.619 4.959 4.340 0.000 0.000 0.287 401 L C -2.252 174.686 176.870 0.113 0.000 1.023 401 L CA -1.996 52.923 54.840 0.132 0.000 0.819 401 L CB 1.357 43.483 42.059 0.112 0.000 1.212 401 L HN 0.468 nan 8.230 nan 0.000 0.420 402 P HA 0.331 nan 4.420 nan 0.000 0.284 402 P C -1.032 176.356 177.300 0.147 0.000 1.258 402 P CA -0.594 62.503 63.100 -0.005 0.000 0.824 402 P CB 1.646 33.146 31.700 -0.333 0.000 1.038 403 L N 2.361 123.684 121.223 0.167 0.000 2.356 403 L HA 0.441 4.781 4.340 0.000 0.000 0.277 403 L C -0.775 176.237 176.870 0.236 0.000 0.996 403 L CA -1.209 53.770 54.840 0.232 0.000 0.822 403 L CB 1.676 43.839 42.059 0.174 0.000 1.256 403 L HN 0.227 nan 8.230 nan 0.000 0.413 404 L N 4.638 126.048 121.223 0.312 0.000 2.295 404 L HA 0.785 5.125 4.340 0.000 0.000 0.285 404 L C -0.430 176.602 176.870 0.270 0.000 1.035 404 L CA 0.029 55.048 54.840 0.298 0.000 0.806 404 L CB 1.544 43.831 42.059 0.380 0.000 1.214 404 L HN 0.636 nan 8.230 nan 0.000 0.426 405 A N 3.235 126.216 122.820 0.269 0.000 2.374 405 A HA 0.929 5.249 4.320 0.000 0.000 0.305 405 A C -0.444 177.318 177.584 0.296 0.000 1.053 405 A CA 0.137 52.325 52.037 0.252 0.000 0.726 405 A CB 1.398 20.517 19.000 0.199 0.000 1.229 405 A HN 0.935 nan 8.150 nan 0.000 0.431 406 G N -0.400 108.571 108.800 0.284 0.000 2.684 406 G HA2 0.530 4.490 3.960 0.000 0.000 0.290 406 G HA3 0.530 4.490 3.960 0.000 0.000 0.290 406 G C -2.093 172.877 174.900 0.116 0.000 1.425 406 G CA -0.455 44.827 45.100 0.302 0.000 0.822 406 G HN 0.928 nan 8.290 nan 0.000 0.482 407 Y N 1.064 121.398 120.300 0.057 0.000 2.328 407 Y HA 0.488 5.038 4.550 0.000 0.000 0.333 407 Y C -0.657 175.174 175.900 -0.116 0.000 0.958 407 Y CA -0.869 57.212 58.100 -0.032 0.000 1.167 407 Y CB 1.899 40.431 38.460 0.121 0.000 1.151 407 Y HN 0.443 nan 8.280 nan 0.000 0.470 408 D N 6.655 126.732 120.400 -0.539 0.000 2.374 408 D HA 0.054 4.694 4.640 0.000 0.000 0.240 408 D C 1.148 177.220 176.300 -0.380 0.000 1.229 408 D CA -0.138 53.621 54.000 -0.401 0.000 0.895 408 D CB 0.264 40.787 40.800 -0.461 0.000 1.046 408 D HN 0.714 nan 8.370 nan 0.000 0.498 409 I N 0.635 121.076 120.570 -0.216 0.000 3.164 409 I HA -0.085 4.085 4.170 0.000 0.000 0.278 409 I C 0.663 176.563 176.117 -0.362 0.000 1.320 409 I CA 0.921 62.070 61.300 -0.252 0.000 1.422 409 I CB -0.207 37.536 38.000 -0.428 0.000 1.066 409 I HN 0.340 nan 8.210 nan 0.000 0.503 410 H N 1.056 120.028 119.070 -0.162 0.000 2.893 410 H HA 0.485 5.041 4.556 0.000 0.000 0.270 410 H C 1.045 176.299 175.328 -0.122 0.000 1.095 410 H CA 0.026 56.008 56.048 -0.110 0.000 1.186 410 H CB 0.507 30.226 29.762 -0.072 0.000 1.562 410 H HN 0.441 nan 8.280 nan 0.000 0.536 411 A N 0.974 123.727 122.820 -0.110 0.000 2.498 411 A HA 0.107 4.428 4.320 0.000 0.000 0.239 411 A C 1.369 178.895 177.584 -0.096 0.000 1.068 411 A CA 0.164 52.120 52.037 -0.135 0.000 0.766 411 A CB 0.490 19.340 19.000 -0.249 0.000 1.003 411 A HN 0.297 nan 8.150 nan 0.000 0.497 412 S N 0.666 116.326 115.700 -0.066 0.000 2.365 412 S HA -0.158 4.312 4.470 0.000 0.000 0.221 412 S C 0.871 175.440 174.600 -0.052 0.000 1.037 412 S CA 1.837 60.010 58.200 -0.045 0.000 1.060 412 S CB -0.331 62.849 63.200 -0.032 0.000 0.974 412 S HN 0.935 nan 8.310 nan 0.000 0.427 413 D N 2.012 122.375 120.400 -0.061 0.000 2.380 413 D HA 0.277 4.917 4.640 0.000 0.000 0.230 413 D C -2.257 173.995 176.300 -0.079 0.000 1.154 413 D CA -2.438 51.531 54.000 -0.053 0.000 0.859 413 D CB 1.239 42.014 40.800 -0.041 0.000 1.045 413 D HN -0.031 nan 8.370 nan 0.000 0.495 414 P HA -0.064 nan 4.420 nan 0.000 0.236 414 P C 0.588 177.904 177.300 0.027 0.000 1.172 414 P CA 0.638 63.722 63.100 -0.027 0.000 0.759 414 P CB 0.184 31.913 31.700 0.048 0.000 0.843 415 Q N -1.469 118.327 119.800 -0.007 0.000 2.282 415 Q HA 0.191 4.531 4.340 0.000 0.000 0.206 415 Q C 0.585 176.563 176.000 -0.038 0.000 0.878 415 Q CA 0.306 56.114 55.803 0.008 0.000 0.944 415 Q CB 0.312 29.060 28.738 0.016 0.000 1.100 415 Q HN 0.016 nan 8.270 nan 0.000 0.509 416 S N -0.783 114.862 115.700 -0.092 0.000 2.855 416 S HA 0.283 4.753 4.470 0.000 0.000 0.249 416 S C 0.647 175.111 174.600 -0.226 0.000 1.033 416 S CA 0.007 58.136 58.200 -0.118 0.000 1.038 416 S CB 1.039 64.191 63.200 -0.081 0.000 0.960 416 S HN 0.347 nan 8.310 nan 0.000 0.548 417 A N 1.090 123.684 122.820 -0.377 0.000 2.206 417 A HA 0.415 4.735 4.320 0.000 0.000 0.211 417 A C 1.306 178.492 177.584 -0.662 0.000 1.158 417 A CA 0.322 51.934 52.037 -0.708 0.000 0.761 417 A CB -0.399 17.775 19.000 -1.377 0.000 0.801 417 A HN 0.468 nan 8.150 nan 0.000 0.473 418 G N -0.070 108.525 108.800 -0.341 0.000 2.378 418 G HA2 0.464 4.424 3.960 0.000 0.000 0.255 418 G HA3 0.464 4.424 3.960 0.000 0.000 0.255 418 G C -0.269 174.521 174.900 -0.183 0.000 1.270 418 G CA -0.294 44.706 45.100 -0.166 0.000 0.876 418 G HN 0.316 nan 8.290 nan 0.000 0.521 419 R N 0.803 121.200 120.500 -0.172 0.000 2.621 419 R HA 0.572 4.913 4.340 0.000 0.000 0.292 419 R C -0.555 175.773 176.300 0.048 0.000 0.969 419 R CA -0.592 55.426 56.100 -0.136 0.000 0.887 419 R CB 2.080 32.127 30.300 -0.421 0.000 1.180 419 R HN 0.471 nan 8.270 nan 0.000 0.450 420 I N 3.022 123.636 120.570 0.073 0.000 2.439 420 I HA 0.363 4.533 4.170 0.000 0.000 0.283 420 I C -0.841 175.336 176.117 0.101 0.000 1.023 420 I CA -0.977 60.388 61.300 0.109 0.000 1.100 420 I CB 1.913 39.956 38.000 0.072 0.000 1.238 420 I HN 0.171 nan 8.210 nan 0.000 0.445 421 V N 4.870 124.860 119.914 0.127 0.000 2.357 421 V HA 0.390 4.510 4.120 0.000 0.000 0.284 421 V C 0.379 176.433 176.094 -0.066 0.000 1.018 421 V CA -0.571 61.730 62.300 0.000 0.000 0.841 421 V CB 1.358 33.129 31.823 -0.088 0.000 0.991 421 V HN 0.838 nan 8.190 nan 0.000 0.437 422 S N 4.593 120.228 115.700 -0.109 0.000 2.616 422 S HA 0.817 5.288 4.470 0.000 0.000 0.277 422 S C -0.917 173.561 174.600 -0.203 0.000 1.234 422 S CA -0.437 57.739 58.200 -0.040 0.000 1.028 422 S CB 1.196 64.397 63.200 0.002 0.000 0.988 422 S HN 0.333 nan 8.310 nan 0.000 0.522 423 F N 0.369 120.348 119.950 0.049 0.000 2.579 423 F HA 0.542 5.069 4.527 0.000 0.000 0.324 423 F C 0.147 175.963 175.800 0.027 0.000 1.058 423 F CA -0.795 57.232 58.000 0.045 0.000 0.944 423 F CB 1.861 40.850 39.000 -0.017 0.000 1.245 423 F HN 0.598 nan 8.300 nan 0.000 0.477 424 D N 0.533 121.083 120.400 0.249 0.000 2.256 424 D HA 0.478 5.118 4.640 0.000 0.000 0.246 424 D C 0.650 177.021 176.300 0.119 0.000 1.042 424 D CA -0.310 53.766 54.000 0.126 0.000 0.841 424 D CB 2.120 42.963 40.800 0.071 0.000 1.223 424 D HN 0.583 nan 8.370 nan 0.000 0.470 425 A N 3.130 125.999 122.820 0.082 0.000 2.042 425 A HA -0.105 4.215 4.320 0.000 0.000 0.222 425 A C 1.726 179.346 177.584 0.060 0.000 1.167 425 A CA 2.158 54.237 52.037 0.070 0.000 0.649 425 A CB -0.453 18.580 19.000 0.055 0.000 0.809 425 A HN 0.575 nan 8.150 nan 0.000 0.457 426 A N -2.480 120.372 122.820 0.054 0.000 2.308 426 A HA 0.454 4.774 4.320 0.000 0.000 0.217 426 A C 1.644 179.263 177.584 0.057 0.000 1.216 426 A CA 1.058 53.121 52.037 0.043 0.000 0.864 426 A CB -0.585 18.430 19.000 0.025 0.000 0.902 426 A HN 1.885 nan 8.150 nan 0.000 0.499 427 G N -1.711 107.145 108.800 0.093 0.000 2.159 427 G HA2 -0.004 3.956 3.960 0.000 0.000 0.227 427 G HA3 -0.004 3.956 3.960 0.000 0.000 0.227 427 G C 0.661 175.700 174.900 0.232 0.000 0.986 427 G CA 0.092 45.279 45.100 0.145 0.000 0.651 427 G HN 1.304 nan 8.290 nan 0.000 0.523 428 G N -0.107 108.778 108.800 0.142 0.000 2.539 428 G HA2 0.570 4.530 3.960 0.000 0.000 0.258 428 G HA3 0.570 4.530 3.960 0.000 0.000 0.258 428 G C 0.242 175.201 174.900 0.098 0.000 1.202 428 G CA 0.026 45.143 45.100 0.028 0.000 0.851 428 G HN 1.210 nan 8.290 nan 0.000 0.556 429 W N 0.084 121.279 121.300 -0.175 0.000 3.372 429 W HA 0.483 5.143 4.660 0.000 0.000 0.315 429 W C -1.479 174.867 176.519 -0.288 0.000 1.223 429 W CA -1.176 55.922 57.345 -0.411 0.000 1.202 429 W CB 0.743 29.776 29.460 -0.712 0.000 1.367 429 W HN 0.382 nan 8.180 nan 0.000 0.531 430 N N 3.266 121.928 118.700 -0.063 0.000 2.399 430 N HA 0.364 5.104 4.740 0.000 0.000 0.284 430 N C -0.811 174.727 175.510 0.046 0.000 1.025 430 N CA -0.700 52.317 53.050 -0.055 0.000 0.885 430 N CB 2.798 41.222 38.487 -0.105 0.000 1.339 430 N HN 0.319 nan 8.380 nan 0.000 0.487 431 I N 2.271 122.931 120.570 0.151 0.000 2.581 431 I HA -0.072 4.098 4.170 0.000 0.000 0.285 431 I C 1.865 178.001 176.117 0.033 0.000 1.129 431 I CA 0.089 61.462 61.300 0.121 0.000 1.397 431 I CB 0.567 38.671 38.000 0.174 0.000 1.399 431 I HN 0.415 nan 8.210 nan 0.000 0.537 432 E N 5.489 125.692 120.200 0.006 0.000 2.077 432 E HA -0.190 4.161 4.350 0.000 0.000 0.193 432 E C 0.668 177.234 176.600 -0.056 0.000 0.989 432 E CA 0.676 57.049 56.400 -0.044 0.000 0.800 432 E CB -0.100 29.561 29.700 -0.065 0.000 0.746 432 E HN 0.776 nan 8.360 nan 0.000 0.452 433 E N 0.645 120.827 120.200 -0.031 0.000 2.131 433 E HA -0.286 4.064 4.350 0.000 0.000 0.166 433 E C 0.223 176.797 176.600 -0.044 0.000 1.514 433 E CA 0.924 57.310 56.400 -0.024 0.000 0.646 433 E CB -1.316 28.376 29.700 -0.013 0.000 1.051 433 E HN 0.375 nan 8.360 nan 0.000 0.315 434 E N -0.551 119.604 120.200 -0.075 0.000 2.534 434 E HA 0.119 4.469 4.350 0.000 0.000 0.179 434 E C 1.070 177.581 176.600 -0.148 0.000 0.916 434 E CA 0.444 56.773 56.400 -0.118 0.000 1.354 434 E CB 0.161 29.707 29.700 -0.256 0.000 1.321 434 E HN 0.649 nan 8.360 nan 0.000 0.663 435 G N 1.005 109.763 108.800 -0.070 0.000 2.336 435 G HA2 -0.317 3.643 3.960 0.000 0.000 0.233 435 G HA3 -0.317 3.643 3.960 0.000 0.000 0.233 435 G C -0.211 174.636 174.900 -0.089 0.000 1.053 435 G CA 0.756 45.850 45.100 -0.009 0.000 0.625 435 G HN 0.300 nan 8.290 nan 0.000 0.511 436 Y N -0.820 119.285 120.300 -0.324 0.000 2.553 436 Y HA 0.916 5.466 4.550 0.000 0.000 0.347 436 Y C -0.497 175.341 175.900 -0.104 0.000 1.019 436 Y CA -1.741 56.226 58.100 -0.220 0.000 1.032 436 Y CB 1.584 39.858 38.460 -0.311 0.000 1.284 436 Y HN 0.341 nan 8.280 nan 0.000 0.466 437 Q N 1.440 121.280 119.800 0.066 0.000 2.472 437 Q HA 0.857 5.197 4.340 0.000 0.000 0.281 437 Q C -1.995 174.060 176.000 0.092 0.000 0.997 437 Q CA -0.366 55.453 55.803 0.026 0.000 0.828 437 Q CB 2.532 31.270 28.738 -0.000 0.000 1.443 437 Q HN 1.264 nan 8.270 nan 0.000 0.390 438 A N 0.937 123.804 122.820 0.078 0.000 2.556 438 A HA 0.920 5.240 4.320 0.000 0.000 0.294 438 A C -1.308 176.321 177.584 0.075 0.000 1.091 438 A CA -0.060 52.031 52.037 0.089 0.000 0.704 438 A CB 1.482 20.541 19.000 0.098 0.000 1.300 438 A HN 1.168 nan 8.150 nan 0.000 0.406 439 V N -1.674 118.291 119.914 0.084 0.000 2.841 439 V HA 1.022 5.142 4.120 0.000 0.000 0.310 439 V C 0.086 176.227 176.094 0.077 0.000 1.090 439 V CA 0.048 62.395 62.300 0.079 0.000 0.930 439 V CB 0.875 32.757 31.823 0.097 0.000 1.014 439 V HN 2.791 nan 8.190 nan 0.000 0.425 440 G N 2.477 111.315 108.800 0.064 0.000 2.355 440 G HA2 0.236 4.196 3.960 0.000 0.000 0.619 440 G HA3 0.236 4.196 3.960 0.000 0.000 0.619 440 G C 0.363 175.296 174.900 0.056 0.000 1.337 440 G CA 0.181 45.321 45.100 0.065 0.000 0.993 440 G HN 1.967 nan 8.290 nan 0.000 0.599 441 S N -1.093 114.646 115.700 0.064 0.000 2.440 441 S HA 0.057 4.528 4.470 0.000 0.000 0.240 441 S C 2.022 176.687 174.600 0.108 0.000 1.014 441 S CA 2.158 60.400 58.200 0.071 0.000 0.980 441 S CB -0.022 63.224 63.200 0.077 0.000 0.775 441 S HN 2.031 nan 8.310 nan 0.000 0.499 442 G N 0.911 109.795 108.800 0.141 0.000 3.192 442 G HA2 0.213 4.173 3.960 0.000 0.000 0.239 442 G HA3 0.213 4.173 3.960 0.000 0.000 0.239 442 G C 1.203 176.200 174.900 0.162 0.000 1.084 442 G CA 0.384 45.646 45.100 0.269 0.000 0.784 442 G HN 0.600 nan 8.290 nan 0.000 0.540 443 S N 0.455 116.194 115.700 0.066 0.000 2.402 443 S HA -0.094 4.376 4.470 0.000 0.000 0.233 443 S C 2.175 176.774 174.600 -0.002 0.000 1.030 443 S CA 0.651 58.881 58.200 0.049 0.000 1.003 443 S CB -0.252 62.972 63.200 0.039 0.000 0.813 443 S HN 0.135 nan 8.310 nan 0.000 0.477 444 L N -0.081 121.063 121.223 -0.133 0.000 2.046 444 L HA 0.022 4.362 4.340 0.000 0.000 0.208 444 L C 2.228 178.964 176.870 -0.223 0.000 1.077 444 L CA 1.828 56.523 54.840 -0.241 0.000 0.747 444 L CB -1.122 40.678 42.059 -0.433 0.000 0.896 444 L HN 0.330 nan 8.230 nan 0.000 0.432 445 F N -0.073 119.901 119.950 0.040 0.000 2.163 445 F HA -0.077 4.450 4.527 0.000 0.000 0.297 445 F C 2.637 178.466 175.800 0.048 0.000 1.094 445 F CA 1.000 59.023 58.000 0.039 0.000 1.290 445 F CB -1.312 37.704 39.000 0.027 0.000 1.017 445 F HN 0.085 nan 8.300 nan 0.000 0.483 446 A N 0.515 123.474 122.820 0.231 0.000 1.841 446 A HA -0.222 4.099 4.320 0.000 0.000 0.216 446 A C 2.302 179.963 177.584 0.130 0.000 1.199 446 A CA 1.840 53.973 52.037 0.160 0.000 0.621 446 A CB -0.869 18.216 19.000 0.141 0.000 0.835 446 A HN 0.262 nan 8.150 nan 0.000 0.445 447 K N -0.591 119.892 120.400 0.138 0.000 2.077 447 K HA -0.214 4.106 4.320 0.000 0.000 0.213 447 K C 2.475 179.187 176.600 0.185 0.000 1.051 447 K CA 1.782 58.190 56.287 0.202 0.000 0.929 447 K CB -0.327 32.260 32.500 0.145 0.000 0.715 447 K HN 0.468 nan 8.250 nan 0.000 0.451 448 S N 0.071 115.845 115.700 0.124 0.000 2.368 448 S HA -0.123 4.348 4.470 0.000 0.000 0.224 448 S C 2.074 176.719 174.600 0.075 0.000 1.029 448 S CA 1.664 59.927 58.200 0.105 0.000 0.988 448 S CB -0.171 63.087 63.200 0.098 0.000 0.838 448 S HN 0.402 nan 8.310 nan 0.000 0.462 449 S N 0.867 116.613 115.700 0.078 0.000 2.355 449 S HA -0.052 4.418 4.470 0.000 0.000 0.222 449 S C 2.010 176.595 174.600 -0.026 0.000 1.031 449 S CA 1.464 59.694 58.200 0.049 0.000 0.993 449 S CB -0.507 62.742 63.200 0.081 0.000 0.859 449 S HN 0.630 nan 8.310 nan 0.000 0.453 450 M N 0.963 120.518 119.600 -0.075 0.000 2.446 450 M HA -0.054 4.426 4.480 0.000 0.000 0.263 450 M C 1.996 177.929 176.300 -0.611 0.000 1.066 450 M CA 1.331 56.471 55.300 -0.266 0.000 1.087 450 M CB -0.145 32.314 32.600 -0.234 0.000 1.406 450 M HN 0.352 nan 8.290 nan 0.000 0.459 451 K N 0.192 120.369 120.400 -0.371 0.000 2.001 451 K HA -0.171 4.149 4.320 0.000 0.000 0.208 451 K C 1.764 178.313 176.600 -0.086 0.000 1.048 451 K CA 1.185 57.338 56.287 -0.225 0.000 0.932 451 K CB 0.118 32.676 32.500 0.097 0.000 0.715 451 K HN 0.182 nan 8.250 nan 0.000 0.437 452 K N 0.964 121.344 120.400 -0.034 0.000 2.025 452 K HA -0.079 4.241 4.320 0.000 0.000 0.207 452 K C 1.979 178.580 176.600 0.002 0.000 1.049 452 K CA 1.154 57.444 56.287 0.005 0.000 0.933 452 K CB -0.416 32.094 32.500 0.016 0.000 0.714 452 K HN 0.241 nan 8.250 nan 0.000 0.438 453 L N 0.551 121.763 121.223 -0.019 0.000 2.675 453 L HA -0.027 4.314 4.340 0.000 0.000 0.239 453 L C 1.825 178.721 176.870 0.044 0.000 1.151 453 L CA 0.026 54.867 54.840 0.002 0.000 0.905 453 L CB -0.420 41.638 42.059 -0.001 0.000 1.057 453 L HN 0.034 nan 8.230 nan 0.000 0.435 454 Y N 1.011 121.230 120.300 -0.135 0.000 2.286 454 Y HA -0.218 4.332 4.550 0.000 0.000 0.293 454 Y C 2.797 178.682 175.900 -0.025 0.000 1.124 454 Y CA 0.770 58.804 58.100 -0.111 0.000 1.178 454 Y CB -0.323 38.046 38.460 -0.152 0.000 1.010 454 Y HN 0.337 nan 8.280 nan 0.000 0.536 455 S N -0.001 115.664 115.700 -0.058 0.000 2.380 455 S HA -0.350 4.120 4.470 0.000 0.000 0.229 455 S C 1.755 176.274 174.600 -0.135 0.000 1.043 455 S CA 1.788 59.914 58.200 -0.122 0.000 1.038 455 S CB -0.952 62.224 63.200 -0.041 0.000 0.872 455 S HN 0.679 nan 8.310 nan 0.000 0.456 456 Q N 0.766 120.520 119.800 -0.077 0.000 2.515 456 Q HA 0.060 4.400 4.340 0.000 0.000 0.215 456 Q C -0.113 175.842 176.000 -0.075 0.000 0.983 456 Q CA 0.503 56.270 55.803 -0.060 0.000 0.905 456 Q CB -0.474 28.246 28.738 -0.030 0.000 0.961 456 Q HN 0.449 nan 8.270 nan 0.000 0.503 457 V N 1.189 121.024 119.914 -0.132 0.000 2.427 457 V HA 0.004 4.124 4.120 0.000 0.000 0.268 457 V C 0.756 176.797 176.094 -0.088 0.000 1.046 457 V CA 0.581 62.823 62.300 -0.098 0.000 0.970 457 V CB 1.218 32.995 31.823 -0.077 0.000 1.001 457 V HN 0.231 nan 8.190 nan 0.000 0.476 458 T N 2.357 116.884 114.554 -0.044 0.000 2.989 458 T HA 0.178 4.528 4.350 0.000 0.000 0.250 458 T C 0.221 174.931 174.700 0.016 0.000 0.981 458 T CA 0.169 62.256 62.100 -0.021 0.000 0.980 458 T CB 0.333 69.182 68.868 -0.032 0.000 1.133 458 T HN 0.863 nan 8.240 nan 0.000 0.489 459 D N -0.650 119.723 120.400 -0.046 0.000 2.768 459 D HA 0.302 4.942 4.640 0.000 0.000 0.327 459 D C 1.152 177.145 176.300 -0.512 0.000 1.302 459 D CA -0.250 53.683 54.000 -0.112 0.000 0.897 459 D CB 0.893 41.653 40.800 -0.066 0.000 1.420 459 D HN 0.050 nan 8.370 nan 0.000 0.494 460 G N 0.443 108.744 108.800 -0.832 0.000 2.777 460 G HA2 -0.362 3.598 3.960 0.000 0.000 0.217 460 G HA3 -0.362 3.598 3.960 0.000 0.000 0.217 460 G C 0.983 175.597 174.900 -0.476 0.000 1.295 460 G CA 1.747 46.239 45.100 -1.013 0.000 0.800 460 G HN 0.695 nan 8.290 nan 0.000 0.637 461 D N -0.210 120.033 120.400 -0.261 0.000 2.242 461 D HA -0.231 4.409 4.640 0.000 0.000 0.190 461 D C 2.661 178.878 176.300 -0.138 0.000 1.012 461 D CA 1.825 55.733 54.000 -0.155 0.000 0.875 461 D CB -0.265 40.469 40.800 -0.110 0.000 0.922 461 D HN 0.318 nan 8.370 nan 0.000 0.448 462 S N -0.383 115.226 115.700 -0.152 0.000 2.348 462 S HA -0.110 4.360 4.470 0.000 0.000 0.221 462 S C 2.134 176.687 174.600 -0.079 0.000 1.033 462 S CA 2.110 60.249 58.200 -0.102 0.000 1.010 462 S CB -0.535 62.611 63.200 -0.090 0.000 0.891 462 S HN 0.339 nan 8.310 nan 0.000 0.442 463 G N 1.713 110.447 108.800 -0.109 0.000 2.446 463 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 463 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 463 G C 1.494 176.397 174.900 0.005 0.000 1.168 463 G CA 0.976 46.072 45.100 -0.007 0.000 0.771 463 G HN 0.523 nan 8.290 nan 0.000 0.551 464 L N 0.939 122.131 121.223 -0.051 0.000 2.089 464 L HA -0.204 4.136 4.340 0.000 0.000 0.213 464 L C 3.117 179.986 176.870 -0.002 0.000 1.079 464 L CA 2.336 57.166 54.840 -0.017 0.000 0.758 464 L CB -0.208 41.823 42.059 -0.047 0.000 0.891 464 L HN 0.457 nan 8.230 nan 0.000 0.433 465 R N -1.109 119.380 120.500 -0.019 0.000 2.075 465 R HA -0.121 4.220 4.340 0.000 0.000 0.232 465 R C 1.851 178.158 176.300 0.010 0.000 1.126 465 R CA 1.866 57.958 56.100 -0.013 0.000 0.963 465 R CB -0.934 29.348 30.300 -0.029 0.000 0.858 465 R HN 0.224 nan 8.270 nan 0.000 0.435 466 V N 1.790 121.718 119.914 0.023 0.000 2.307 466 V HA -0.195 3.925 4.120 0.000 0.000 0.245 466 V C 2.771 178.898 176.094 0.055 0.000 1.045 466 V CA 1.795 64.119 62.300 0.040 0.000 1.024 466 V CB -1.023 30.838 31.823 0.063 0.000 0.651 466 V HN 0.598 nan 8.190 nan 0.000 0.449 467 A N 0.447 123.308 122.820 0.068 0.000 1.863 467 A HA -0.256 4.064 4.320 0.000 0.000 0.218 467 A C 2.385 180.019 177.584 0.083 0.000 1.233 467 A CA 2.783 54.869 52.037 0.081 0.000 0.655 467 A CB -1.140 17.910 19.000 0.084 0.000 0.839 467 A HN 0.337 nan 8.150 nan 0.000 0.454 468 V N 0.034 119.992 119.914 0.073 0.000 2.469 468 V HA -0.284 3.836 4.120 0.000 0.000 0.251 468 V C 2.504 178.670 176.094 0.120 0.000 1.064 468 V CA 2.494 64.850 62.300 0.092 0.000 1.066 468 V CB -0.840 31.024 31.823 0.070 0.000 0.667 468 V HN 0.783 nan 8.190 nan 0.000 0.461 469 E N 0.092 120.345 120.200 0.088 0.000 2.072 469 E HA -0.149 4.201 4.350 0.000 0.000 0.190 469 E C 2.266 178.954 176.600 0.147 0.000 0.982 469 E CA 1.088 57.548 56.400 0.101 0.000 0.803 469 E CB -0.234 29.488 29.700 0.037 0.000 0.755 469 E HN 0.563 nan 8.360 nan 0.000 0.453 470 A N 1.118 124.004 122.820 0.109 0.000 1.865 470 A HA -0.189 4.132 4.320 0.000 0.000 0.217 470 A C 2.190 179.853 177.584 0.130 0.000 1.191 470 A CA 1.444 53.548 52.037 0.111 0.000 0.623 470 A CB -0.877 18.174 19.000 0.086 0.000 0.826 470 A HN 0.316 nan 8.150 nan 0.000 0.444 471 L N -2.175 119.124 121.223 0.127 0.000 2.043 471 L HA -0.255 4.085 4.340 0.000 0.000 0.212 471 L C 2.599 179.533 176.870 0.106 0.000 1.075 471 L CA 2.065 56.973 54.840 0.114 0.000 0.752 471 L CB -0.774 41.352 42.059 0.112 0.000 0.891 471 L HN 0.602 nan 8.230 nan 0.000 0.432 472 Y N 0.911 121.238 120.300 0.045 0.000 2.145 472 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 472 Y C 2.408 178.316 175.900 0.013 0.000 1.145 472 Y CA 1.834 59.953 58.100 0.031 0.000 1.148 472 Y CB -0.111 38.368 38.460 0.032 0.000 0.981 472 Y HN 0.176 nan 8.280 nan 0.000 0.507 473 D N -0.098 120.413 120.400 0.184 0.000 2.178 473 D HA -0.155 4.485 4.640 0.000 0.000 0.201 473 D C 2.167 178.458 176.300 -0.016 0.000 0.980 473 D CA 1.237 55.293 54.000 0.094 0.000 0.842 473 D CB -0.295 40.588 40.800 0.138 0.000 0.948 473 D HN 0.515 nan 8.370 nan 0.000 0.472 474 A N 1.004 123.844 122.820 0.033 0.000 1.854 474 A HA 0.013 4.333 4.320 0.000 0.000 0.214 474 A C 2.308 179.837 177.584 -0.091 0.000 1.192 474 A CA 1.885 53.961 52.037 0.064 0.000 0.611 474 A CB -0.729 18.359 19.000 0.146 0.000 0.832 474 A HN 0.207 nan 8.150 nan 0.000 0.442 475 A N -0.472 122.275 122.820 -0.122 0.000 2.131 475 A HA -0.186 4.134 4.320 0.000 0.000 0.220 475 A C 1.624 179.049 177.584 -0.266 0.000 1.158 475 A CA 2.029 53.957 52.037 -0.182 0.000 0.665 475 A CB -0.651 18.223 19.000 -0.211 0.000 0.795 475 A HN 0.517 nan 8.150 nan 0.000 0.460 476 D N -1.187 119.023 120.400 -0.318 0.000 2.317 476 D HA -0.015 4.625 4.640 0.000 0.000 0.211 476 D C 1.021 177.122 176.300 -0.331 0.000 0.966 476 D CA 0.992 54.804 54.000 -0.312 0.000 0.876 476 D CB 0.192 40.841 40.800 -0.252 0.000 0.927 476 D HN 0.410 nan 8.370 nan 0.000 0.519 477 D N -1.127 118.978 120.400 -0.491 0.000 2.403 477 D HA -0.013 4.627 4.640 0.000 0.000 0.280 477 D C -0.253 175.692 176.300 -0.592 0.000 1.091 477 D CA 0.077 53.620 54.000 -0.762 0.000 0.884 477 D CB 0.398 40.231 40.800 -1.612 0.000 1.427 477 D HN 0.050 nan 8.370 nan 0.000 0.504 478 D N 0.890 121.064 120.400 -0.376 0.000 2.428 478 D HA 0.051 4.691 4.640 0.000 0.000 0.221 478 D C 1.245 177.522 176.300 -0.037 0.000 1.123 478 D CA -0.054 53.941 54.000 -0.009 0.000 0.869 478 D CB 1.181 42.111 40.800 0.217 0.000 1.032 478 D HN -0.189 nan 8.370 nan 0.000 0.506 479 S N 2.922 118.604 115.700 -0.030 0.000 2.465 479 S HA -0.175 4.295 4.470 0.000 0.000 0.241 479 S C 1.504 176.095 174.600 -0.014 0.000 1.000 479 S CA 1.149 59.330 58.200 -0.032 0.000 0.964 479 S CB -0.132 63.055 63.200 -0.021 0.000 0.763 479 S HN 0.491 nan 8.310 nan 0.000 0.512 480 A N -0.512 122.315 122.820 0.012 0.000 2.387 480 A HA 0.389 4.710 4.320 0.000 0.000 0.234 480 A C 1.813 179.409 177.584 0.019 0.000 1.253 480 A CA 0.419 52.466 52.037 0.017 0.000 0.894 480 A CB -0.266 18.753 19.000 0.032 0.000 0.963 480 A HN 0.506 nan 8.150 nan 0.000 0.508 481 T N -0.450 114.110 114.554 0.011 0.000 3.004 481 T HA 0.401 4.752 4.350 0.000 0.000 0.243 481 T C 1.018 175.711 174.700 -0.013 0.000 1.020 481 T CA 1.109 63.217 62.100 0.013 0.000 1.145 481 T CB -0.137 68.749 68.868 0.029 0.000 0.876 481 T HN 1.485 nan 8.240 nan 0.000 0.449 482 G N 1.215 109.989 108.800 -0.044 0.000 3.450 482 G HA2 0.160 4.120 3.960 0.000 0.000 0.668 482 G HA3 0.160 4.120 3.960 0.000 0.000 0.668 482 G C 0.174 175.034 174.900 -0.066 0.000 0.941 482 G CA -0.428 44.637 45.100 -0.058 0.000 0.766 482 G HN 0.628 nan 8.290 nan 0.000 0.451 483 G N 2.467 111.203 108.800 -0.105 0.000 2.494 483 G HA2 0.797 4.757 3.960 0.000 0.000 0.270 483 G HA3 0.797 4.757 3.960 0.000 0.000 0.270 483 G C -2.080 172.787 174.900 -0.054 0.000 1.423 483 G CA -0.624 44.415 45.100 -0.101 0.000 1.055 483 G HN 0.697 nan 8.290 nan 0.000 0.536 484 P HA 0.219 nan 4.420 nan 0.000 0.281 484 P C -1.072 176.113 177.300 -0.191 0.000 1.252 484 P CA -0.314 62.747 63.100 -0.064 0.000 0.778 484 P CB 1.196 33.020 31.700 0.207 0.000 0.895 485 D N 3.290 123.459 120.400 -0.385 0.000 2.456 485 D HA 0.122 4.762 4.640 0.000 0.000 0.219 485 D C 1.061 177.145 176.300 -0.360 0.000 1.126 485 D CA -0.149 53.678 54.000 -0.289 0.000 0.890 485 D CB 0.598 41.259 40.800 -0.231 0.000 1.025 485 D HN 0.222 nan 8.370 nan 0.000 0.511 486 L N 2.710 123.830 121.223 -0.173 0.000 2.044 486 L HA -0.115 4.225 4.340 0.000 0.000 0.205 486 L C 2.390 179.234 176.870 -0.045 0.000 1.075 486 L CA 0.579 55.385 54.840 -0.058 0.000 0.747 486 L CB -0.379 41.712 42.059 0.053 0.000 0.903 486 L HN 0.277 nan 8.230 nan 0.000 0.435 487 V N -0.330 119.557 119.914 -0.045 0.000 2.688 487 V HA -0.263 3.857 4.120 0.000 0.000 0.256 487 V C 2.334 178.404 176.094 -0.039 0.000 1.084 487 V CA 1.738 64.020 62.300 -0.030 0.000 1.103 487 V CB -0.785 31.021 31.823 -0.027 0.000 0.688 487 V HN 0.433 nan 8.190 nan 0.000 0.480 488 R N -0.853 119.601 120.500 -0.076 0.000 2.419 488 R HA 0.310 4.650 4.340 0.000 0.000 0.235 488 R C 1.379 177.628 176.300 -0.084 0.000 0.899 488 R CA 0.621 56.677 56.100 -0.073 0.000 1.048 488 R CB 0.925 31.174 30.300 -0.084 0.000 1.182 488 R HN 0.543 nan 8.270 nan 0.000 0.544 489 G N 2.098 110.815 108.800 -0.139 0.000 2.272 489 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 489 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 489 G C -0.215 174.558 174.900 -0.212 0.000 1.067 489 G CA 0.019 45.058 45.100 -0.103 0.000 0.902 489 G HN 0.139 nan 8.290 nan 0.000 0.500 490 I N -0.278 119.988 120.570 -0.507 0.000 2.433 490 I HA 0.693 4.863 4.170 0.000 0.000 0.292 490 I C -0.173 175.544 176.117 -0.667 0.000 1.001 490 I CA -0.851 60.228 61.300 -0.369 0.000 1.119 490 I CB 1.292 39.170 38.000 -0.203 0.000 1.289 490 I HN 0.011 nan 8.210 nan 0.000 0.438 491 F N 5.242 125.198 119.950 0.010 0.000 2.588 491 F HA 0.523 5.050 4.527 0.000 0.000 0.314 491 F C -2.185 173.623 175.800 0.014 0.000 1.069 491 F CA -2.342 55.669 58.000 0.017 0.000 0.931 491 F CB 1.430 40.441 39.000 0.017 0.000 1.260 491 F HN 0.220 nan 8.300 nan 0.000 0.465 492 P HA 0.050 nan 4.420 nan 0.000 0.265 492 P C -0.214 177.149 177.300 0.106 0.000 1.187 492 P CA 0.012 63.184 63.100 0.120 0.000 0.766 492 P CB 0.335 32.108 31.700 0.122 0.000 0.820 493 T N -0.249 114.341 114.554 0.061 0.000 2.902 493 T HA 0.769 5.119 4.350 0.000 0.000 0.280 493 T C -0.390 174.333 174.700 0.039 0.000 0.992 493 T CA -0.631 61.492 62.100 0.039 0.000 1.015 493 T CB 1.229 70.097 68.868 -0.000 0.000 1.044 493 T HN 0.472 nan 8.240 nan 0.000 0.520 494 A N 0.893 123.733 122.820 0.033 0.000 2.587 494 A HA 0.756 5.076 4.320 0.000 0.000 0.293 494 A C -1.255 176.353 177.584 0.040 0.000 1.087 494 A CA -0.791 51.272 52.037 0.044 0.000 0.692 494 A CB 1.829 20.858 19.000 0.048 0.000 1.291 494 A HN 0.947 nan 8.150 nan 0.000 0.407 495 V N 1.386 121.336 119.914 0.061 0.000 2.841 495 V HA 0.540 4.660 4.120 0.000 0.000 0.310 495 V C -0.866 175.282 176.094 0.090 0.000 1.090 495 V CA -0.281 62.058 62.300 0.064 0.000 0.930 495 V CB 1.853 33.721 31.823 0.073 0.000 1.014 495 V HN 0.748 nan 8.190 nan 0.000 0.425 496 I N 5.216 125.834 120.570 0.081 0.000 2.474 496 I HA 0.585 4.755 4.170 0.000 0.000 0.294 496 I C -0.975 175.200 176.117 0.097 0.000 1.005 496 I CA -0.587 60.786 61.300 0.123 0.000 1.113 496 I CB 2.033 40.099 38.000 0.110 0.000 1.289 496 I HN 0.427 nan 8.210 nan 0.000 0.436 497 I N 4.855 125.504 120.570 0.132 0.000 2.499 497 I HA 0.435 4.605 4.170 0.000 0.000 0.288 497 I C -1.248 174.872 176.117 0.005 0.000 1.048 497 I CA -0.517 60.824 61.300 0.068 0.000 1.062 497 I CB 1.747 39.830 38.000 0.138 0.000 1.238 497 I HN 0.547 nan 8.210 nan 0.000 0.426 498 D N 4.307 124.595 120.400 -0.187 0.000 2.781 498 D HA 0.508 5.148 4.640 0.000 0.000 0.295 498 D C 0.849 176.603 176.300 -0.910 0.000 1.143 498 D CA -0.607 53.078 54.000 -0.524 0.000 1.076 498 D CB 0.886 41.578 40.800 -0.179 0.000 1.444 498 D HN 0.375 nan 8.370 nan 0.000 0.567 499 A N -0.511 121.712 122.820 -0.995 0.000 2.084 499 A HA -0.189 4.131 4.320 0.000 0.000 0.221 499 A C 1.289 178.829 177.584 -0.073 0.000 1.161 499 A CA 1.854 53.562 52.037 -0.548 0.000 0.653 499 A CB -0.805 18.097 19.000 -0.162 0.000 0.802 499 A HN 0.524 nan 8.150 nan 0.000 0.457 500 D N -1.393 118.940 120.400 -0.110 0.000 2.289 500 D HA 0.342 4.982 4.640 0.000 0.000 0.207 500 D C 1.177 177.398 176.300 -0.131 0.000 0.966 500 D CA 1.413 55.383 54.000 -0.049 0.000 0.868 500 D CB 0.395 41.160 40.800 -0.059 0.000 0.943 500 D HN 0.608 nan 8.370 nan 0.000 0.514 501 G N -0.279 108.360 108.800 -0.269 0.000 2.325 501 G HA2 0.340 4.300 3.960 0.000 0.000 0.285 501 G HA3 0.340 4.300 3.960 0.000 0.000 0.285 501 G C -1.542 173.155 174.900 -0.338 0.000 1.303 501 G CA -0.318 44.414 45.100 -0.613 0.000 0.970 501 G HN 0.291 nan 8.290 nan 0.000 0.490 502 A N -0.962 121.682 122.820 -0.294 0.000 2.304 502 A HA 0.884 5.204 4.320 0.000 0.000 0.323 502 A C -0.391 177.147 177.584 -0.077 0.000 1.195 502 A CA -0.446 51.522 52.037 -0.115 0.000 0.826 502 A CB 1.733 20.699 19.000 -0.057 0.000 1.184 502 A HN 1.818 nan 8.150 nan 0.000 0.496 503 V N 2.204 122.099 119.914 -0.033 0.000 2.841 503 V HA 0.277 4.397 4.120 0.000 0.000 0.310 503 V C -0.953 175.140 176.094 -0.000 0.000 1.090 503 V CA -0.970 61.317 62.300 -0.023 0.000 0.930 503 V CB 2.275 34.081 31.823 -0.029 0.000 1.014 503 V HN 0.931 nan 8.190 nan 0.000 0.425 504 D N 2.451 122.850 120.400 -0.001 0.000 2.371 504 D HA 0.177 4.817 4.640 0.000 0.000 0.256 504 D C -0.062 176.239 176.300 0.001 0.000 1.193 504 D CA 0.180 54.182 54.000 0.003 0.000 0.881 504 D CB 1.782 42.582 40.800 -0.001 0.000 1.143 504 D HN 0.234 nan 8.370 nan 0.000 0.473 505 V N 5.583 125.501 119.914 0.006 0.000 2.485 505 V HA 0.061 4.181 4.120 0.000 0.000 0.287 505 V C -1.774 174.316 176.094 -0.007 0.000 1.022 505 V CA -1.138 61.161 62.300 -0.002 0.000 1.067 505 V CB 0.343 32.168 31.823 0.003 0.000 0.967 505 V HN 0.391 nan 8.190 nan 0.000 0.479 506 P HA 0.108 nan 4.420 nan 0.000 0.268 506 P C 0.786 178.068 177.300 -0.030 0.000 1.205 506 P CA -0.269 62.820 63.100 -0.019 0.000 0.771 506 P CB 0.493 32.177 31.700 -0.026 0.000 0.858 507 E N 0.565 120.753 120.200 -0.020 0.000 2.204 507 E HA -0.163 4.188 4.350 0.000 0.000 0.195 507 E C 1.209 177.731 176.600 -0.130 0.000 0.990 507 E CA 1.154 57.533 56.400 -0.035 0.000 0.821 507 E CB -0.663 29.062 29.700 0.042 0.000 0.750 507 E HN 0.254 nan 8.360 nan 0.000 0.477 508 S N 1.451 117.090 115.700 -0.101 0.000 2.369 508 S HA -0.292 4.178 4.470 0.000 0.000 0.225 508 S C 1.977 176.485 174.600 -0.154 0.000 1.043 508 S CA 1.741 59.865 58.200 -0.125 0.000 1.074 508 S CB -0.433 62.722 63.200 -0.075 0.000 0.962 508 S HN 0.304 nan 8.310 nan 0.000 0.433 509 R N 0.678 121.111 120.500 -0.111 0.000 2.120 509 R HA 0.021 4.361 4.340 0.000 0.000 0.234 509 R C 2.170 178.394 176.300 -0.128 0.000 1.123 509 R CA 1.115 57.153 56.100 -0.103 0.000 0.975 509 R CB -0.327 29.930 30.300 -0.072 0.000 0.866 509 R HN 0.458 nan 8.270 nan 0.000 0.446 510 I N -0.046 120.438 120.570 -0.143 0.000 2.193 510 I HA -0.180 3.990 4.170 0.000 0.000 0.240 510 I C 2.542 178.470 176.117 -0.316 0.000 1.084 510 I CA 1.094 62.306 61.300 -0.147 0.000 1.365 510 I CB -0.513 37.447 38.000 -0.067 0.000 1.064 510 I HN 0.201 nan 8.210 nan 0.000 0.410 511 A N 0.755 123.197 122.820 -0.630 0.000 1.892 511 A HA -0.309 4.011 4.320 0.000 0.000 0.218 511 A C 2.343 179.595 177.584 -0.554 0.000 1.188 511 A CA 2.304 53.604 52.037 -1.229 0.000 0.631 511 A CB -0.838 17.420 19.000 -1.238 0.000 0.822 511 A HN 0.575 nan 8.150 nan 0.000 0.447 512 E N -0.174 119.831 120.200 -0.325 0.000 2.012 512 E HA -0.216 4.135 4.350 0.000 0.000 0.197 512 E C 2.038 178.556 176.600 -0.137 0.000 1.007 512 E CA 1.402 57.694 56.400 -0.180 0.000 0.816 512 E CB -0.369 29.251 29.700 -0.132 0.000 0.762 512 E HN 0.553 nan 8.360 nan 0.000 0.451 513 L N 0.624 121.771 121.223 -0.126 0.000 2.051 513 L HA -0.288 4.052 4.340 0.000 0.000 0.214 513 L C 2.720 179.550 176.870 -0.067 0.000 1.076 513 L CA 1.544 56.333 54.840 -0.085 0.000 0.758 513 L CB -0.462 41.556 42.059 -0.068 0.000 0.890 513 L HN 0.338 nan 8.230 nan 0.000 0.433 514 A N -0.377 122.406 122.820 -0.061 0.000 1.858 514 A HA -0.242 4.079 4.320 0.000 0.000 0.216 514 A C 2.326 179.912 177.584 0.005 0.000 1.190 514 A CA 1.724 53.779 52.037 0.029 0.000 0.617 514 A CB -0.538 18.570 19.000 0.180 0.000 0.827 514 A HN 0.340 nan 8.150 nan 0.000 0.443 515 R N -0.671 119.826 120.500 -0.005 0.000 2.096 515 R HA -0.096 4.244 4.340 0.000 0.000 0.235 515 R C 2.472 178.746 176.300 -0.042 0.000 1.127 515 R CA 1.063 57.164 56.100 0.001 0.000 0.968 515 R CB -0.460 29.840 30.300 0.000 0.000 0.861 515 R HN 0.547 nan 8.270 nan 0.000 0.440 516 A N 1.723 124.506 122.820 -0.061 0.000 1.859 516 A HA -0.197 4.124 4.320 0.000 0.000 0.217 516 A C 2.087 179.609 177.584 -0.102 0.000 1.198 516 A CA 1.536 53.530 52.037 -0.071 0.000 0.629 516 A CB -0.573 18.386 19.000 -0.069 0.000 0.830 516 A HN 0.169 nan 8.150 nan 0.000 0.446 517 I N -0.166 120.318 120.570 -0.143 0.000 2.163 517 I HA -0.272 3.898 4.170 0.000 0.000 0.243 517 I C 2.454 178.373 176.117 -0.331 0.000 1.085 517 I CA 1.644 62.792 61.300 -0.254 0.000 1.347 517 I CB -1.236 36.548 38.000 -0.359 0.000 1.044 517 I HN 0.322 nan 8.210 nan 0.000 0.408 518 I N 1.020 121.427 120.570 -0.270 0.000 2.179 518 I HA -0.265 3.905 4.170 0.000 0.000 0.242 518 I C 2.604 178.666 176.117 -0.092 0.000 1.088 518 I CA 1.520 62.715 61.300 -0.176 0.000 1.357 518 I CB -0.480 37.514 38.000 -0.009 0.000 1.051 518 I HN 0.233 nan 8.210 nan 0.000 0.409 519 E N 0.683 120.842 120.200 -0.068 0.000 2.051 519 E HA -0.218 4.132 4.350 0.000 0.000 0.192 519 E C 2.354 178.923 176.600 -0.051 0.000 0.991 519 E CA 1.815 58.189 56.400 -0.043 0.000 0.799 519 E CB -0.151 29.529 29.700 -0.034 0.000 0.748 519 E HN 0.527 nan 8.360 nan 0.000 0.449 520 S N 0.904 116.562 115.700 -0.071 0.000 2.368 520 S HA -0.173 4.297 4.470 0.000 0.000 0.225 520 S C 1.973 176.537 174.600 -0.060 0.000 1.030 520 S CA 0.962 59.124 58.200 -0.063 0.000 0.999 520 S CB -0.175 62.982 63.200 -0.072 0.000 0.844 520 S HN 0.126 nan 8.310 nan 0.000 0.459 521 R N 0.773 121.221 120.500 -0.088 0.000 2.153 521 R HA 0.204 4.544 4.340 0.000 0.000 0.218 521 R C 1.556 177.843 176.300 -0.021 0.000 1.072 521 R CA 0.505 56.570 56.100 -0.058 0.000 0.990 521 R CB -0.313 29.932 30.300 -0.092 0.000 0.889 521 R HN 0.448 nan 8.270 nan 0.000 0.452 522 S N 0.000 115.686 115.700 -0.024 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 522 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517