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 3osa_1_D DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYXXX XXXXXXSMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTRHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GXXXEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PSYDLLLEML DAH 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.623 174.600 0.039 0.000 1.055 305 S CA 0.000 58.228 58.200 0.046 0.000 1.107 305 S CB 0.000 63.205 63.200 0.008 0.000 0.593 306 L N 2.635 123.875 121.223 0.028 0.000 1.978 306 L HA 0.385 4.725 4.340 -0.000 0.000 0.218 306 L C 3.355 180.242 176.870 0.028 0.000 1.075 306 L CA 3.447 58.300 54.840 0.022 0.000 0.767 306 L CB -2.477 39.592 42.059 0.016 0.000 0.890 306 L HN 1.180 nan 8.230 nan 0.000 0.434 307 A N -0.869 121.980 122.820 0.049 0.000 1.978 307 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 307 A C 2.309 179.907 177.584 0.023 0.000 1.170 307 A CA 1.762 53.821 52.037 0.036 0.000 0.636 307 A CB -0.644 18.389 19.000 0.055 0.000 0.810 307 A HN 0.737 nan 8.150 nan 0.000 0.448 308 L N 0.129 121.376 121.223 0.041 0.000 2.395 308 L HA -0.056 4.284 4.340 -0.000 0.000 0.218 308 L C 2.517 179.394 176.870 0.012 0.000 1.130 308 L CA 1.228 56.084 54.840 0.027 0.000 0.826 308 L CB -0.310 41.779 42.059 0.050 0.000 0.941 308 L HN 0.589 nan 8.230 nan 0.000 0.451 309 S N -0.864 114.842 115.700 0.010 0.000 2.548 309 S HA 0.146 4.616 4.470 -0.000 0.000 0.215 309 S C 0.893 175.487 174.600 -0.010 0.000 0.976 309 S CA -0.412 57.788 58.200 0.000 0.000 0.908 309 S CB -0.112 63.090 63.200 0.002 0.000 0.781 309 S HN 0.173 nan 8.310 nan 0.000 0.519 310 L N 2.892 124.108 121.223 -0.012 0.000 2.482 310 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 310 L C 1.289 178.135 176.870 -0.040 0.000 1.228 310 L CA -0.032 54.795 54.840 -0.022 0.000 0.827 310 L CB 0.306 42.352 42.059 -0.020 0.000 1.099 310 L HN 0.401 nan 8.230 nan 0.000 0.494 311 T N -1.686 112.836 114.554 -0.054 0.000 2.849 311 T HA 0.391 4.741 4.350 -0.000 0.000 0.276 311 T C 1.129 175.762 174.700 -0.111 0.000 0.971 311 T CA -0.171 61.873 62.100 -0.093 0.000 0.949 311 T CB 1.378 70.177 68.868 -0.114 0.000 1.093 311 T HN 0.615 nan 8.240 nan 0.000 0.545 312 A N 0.498 123.203 122.820 -0.193 0.000 1.917 312 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 312 A C 2.006 179.532 177.584 -0.096 0.000 1.182 312 A CA 1.945 53.877 52.037 -0.175 0.000 0.633 312 A CB -1.115 17.654 19.000 -0.386 0.000 0.819 312 A HN 0.884 nan 8.150 nan 0.000 0.448 313 D N -0.864 119.463 120.400 -0.122 0.000 2.162 313 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 313 D C 2.202 178.491 176.300 -0.017 0.000 0.967 313 D CA 1.157 55.140 54.000 -0.028 0.000 0.840 313 D CB -0.367 40.424 40.800 -0.015 0.000 0.972 313 D HN 0.615 nan 8.370 nan 0.000 0.482 314 Q N -0.283 119.497 119.800 -0.033 0.000 2.119 314 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 314 Q C 2.046 178.038 176.000 -0.015 0.000 0.972 314 Q CA 0.916 56.707 55.803 -0.019 0.000 0.847 314 Q CB -0.059 28.666 28.738 -0.023 0.000 0.903 314 Q HN 0.160 nan 8.270 nan 0.000 0.433 315 M N 0.047 119.633 119.600 -0.023 0.000 2.086 315 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 315 M C 1.882 178.176 176.300 -0.010 0.000 1.067 315 M CA 1.545 56.833 55.300 -0.020 0.000 1.116 315 M CB -0.272 32.312 32.600 -0.026 0.000 1.348 315 M HN -0.007 nan 8.290 nan 0.000 0.407 316 V N -0.336 119.576 119.914 -0.003 0.000 2.343 316 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 316 V C 2.586 178.688 176.094 0.013 0.000 1.051 316 V CA 2.033 64.336 62.300 0.005 0.000 1.036 316 V CB -1.371 30.463 31.823 0.019 0.000 0.654 316 V HN 0.749 nan 8.190 nan 0.000 0.451 317 S N 0.343 116.051 115.700 0.014 0.000 2.368 317 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 317 S C 2.130 176.743 174.600 0.021 0.000 1.030 317 S CA 1.680 59.891 58.200 0.019 0.000 0.999 317 S CB -0.351 62.859 63.200 0.016 0.000 0.844 317 S HN 0.594 nan 8.310 nan 0.000 0.459 318 A N 1.767 124.595 122.820 0.012 0.000 1.883 318 A HA 0.049 4.368 4.320 -0.000 0.000 0.217 318 A C 2.323 179.921 177.584 0.024 0.000 1.186 318 A CA 1.589 53.632 52.037 0.010 0.000 0.624 318 A CB -0.879 18.117 19.000 -0.006 0.000 0.822 318 A HN 0.597 nan 8.150 nan 0.000 0.444 319 L N -0.886 120.352 121.223 0.025 0.000 2.093 319 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 319 L C 2.564 179.486 176.870 0.088 0.000 1.085 319 L CA 0.976 55.852 54.840 0.059 0.000 0.755 319 L CB -0.584 41.494 42.059 0.032 0.000 0.904 319 L HN 0.385 nan 8.230 nan 0.000 0.435 320 L N -0.573 120.685 121.223 0.058 0.000 2.027 320 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 320 L C 2.212 179.130 176.870 0.081 0.000 1.074 320 L CA 0.991 55.870 54.840 0.064 0.000 0.745 320 L CB -0.637 41.452 42.059 0.050 0.000 0.898 320 L HN 0.207 nan 8.230 nan 0.000 0.433 321 D N 0.501 120.943 120.400 0.070 0.000 2.190 321 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 321 D C 2.038 178.398 176.300 0.100 0.000 0.992 321 D CA 1.569 55.612 54.000 0.072 0.000 0.854 321 D CB -0.020 40.812 40.800 0.053 0.000 0.936 321 D HN 0.357 nan 8.370 nan 0.000 0.462 322 A N 0.455 123.355 122.820 0.134 0.000 2.218 322 A HA -0.034 4.286 4.320 -0.000 0.000 0.209 322 A C 0.884 178.669 177.584 0.335 0.000 1.168 322 A CA 0.044 52.208 52.037 0.211 0.000 0.804 322 A CB 0.047 19.145 19.000 0.164 0.000 0.834 322 A HN -0.070 nan 8.150 nan 0.000 0.482 323 E N 1.597 121.929 120.200 0.220 0.000 2.529 323 E HA 0.105 4.455 4.350 -0.000 0.000 0.259 323 E C -2.230 174.422 176.600 0.086 0.000 0.966 323 E CA -1.014 55.452 56.400 0.109 0.000 0.937 323 E CB 0.136 29.880 29.700 0.073 0.000 0.923 323 E HN 0.289 nan 8.360 nan 0.000 0.468 324 P HA 0.168 nan 4.420 nan 0.000 0.272 324 P C -2.285 174.974 177.300 -0.069 0.000 1.230 324 P CA -1.045 62.046 63.100 -0.015 0.000 0.788 324 P CB -0.301 31.365 31.700 -0.057 0.000 0.949 325 P HA 0.220 nan 4.420 nan 0.000 0.273 325 P C -0.406 176.830 177.300 -0.107 0.000 1.250 325 P CA -0.094 62.940 63.100 -0.110 0.000 0.793 325 P CB 0.610 32.224 31.700 -0.145 0.000 1.011 326 I N 1.011 121.558 120.570 -0.039 0.000 2.337 326 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 326 I C 0.703 176.811 176.117 -0.014 0.000 1.046 326 I CA -0.492 60.783 61.300 -0.041 0.000 1.324 326 I CB 0.160 38.130 38.000 -0.049 0.000 1.409 326 I HN 0.077 nan 8.210 nan 0.000 0.494 327 L N 6.165 127.382 121.223 -0.010 0.000 2.421 327 L HA 0.362 4.702 4.340 -0.000 0.000 0.263 327 L C -0.624 176.293 176.870 0.078 0.000 1.122 327 L CA -0.749 54.143 54.840 0.087 0.000 0.804 327 L CB 0.384 42.493 42.059 0.084 0.000 1.150 327 L HN 0.356 nan 8.230 nan 0.000 0.457 328 Y N -0.010 120.303 120.300 0.022 0.000 2.320 328 Y HA 0.146 4.696 4.550 0.000 0.000 0.324 328 Y C 0.758 176.679 175.900 0.034 0.000 1.190 328 Y CA -0.346 57.769 58.100 0.025 0.000 1.215 328 Y CB 1.611 40.083 38.460 0.019 0.000 1.221 328 Y HN 0.496 nan 8.280 nan 0.000 0.486 329 S N 2.537 118.320 115.700 0.138 0.000 2.488 329 S HA 0.071 4.541 4.470 -0.000 0.000 0.278 329 S C -0.025 174.646 174.600 0.118 0.000 1.259 329 S CA -0.759 57.501 58.200 0.101 0.000 1.061 329 S CB -0.212 63.023 63.200 0.057 0.000 0.910 329 S HN 0.694 nan 8.310 nan 0.000 0.491 330 E N 3.531 123.785 120.200 0.091 0.000 2.360 330 E HA 0.539 4.889 4.350 -0.000 0.000 0.253 330 E C -0.086 176.542 176.600 0.047 0.000 1.189 330 E CA -0.763 55.680 56.400 0.071 0.000 1.252 330 E CB -0.330 29.408 29.700 0.063 0.000 1.408 330 E HN 0.738 nan 8.360 nan 0.000 0.464 342 M N 2.637 122.219 119.600 -0.030 0.000 2.088 342 M HA 0.037 4.517 4.480 -0.000 0.000 0.256 342 M C 1.996 178.266 176.300 -0.049 0.000 1.071 342 M CA 2.309 57.572 55.300 -0.062 0.000 1.097 342 M CB -0.768 31.805 32.600 -0.046 0.000 1.315 342 M HN 0.418 nan 8.290 nan 0.000 0.406 343 M N -0.426 119.175 119.600 0.002 0.000 2.202 343 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 343 M C 2.256 178.565 176.300 0.014 0.000 1.063 343 M CA 1.628 56.944 55.300 0.027 0.000 1.097 343 M CB -2.228 30.403 32.600 0.050 0.000 1.382 343 M HN 0.546 nan 8.290 nan 0.000 0.413 344 G N 0.220 109.021 108.800 0.002 0.000 2.421 344 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 344 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 344 G C 1.687 176.586 174.900 -0.002 0.000 1.171 344 G CA 0.406 45.508 45.100 0.003 0.000 0.775 344 G HN 0.392 nan 8.290 nan 0.000 0.543 345 L N -0.014 121.192 121.223 -0.027 0.000 2.072 345 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 345 L C 2.932 179.784 176.870 -0.029 0.000 1.079 345 L CA 0.461 55.279 54.840 -0.037 0.000 0.752 345 L CB -0.405 41.605 42.059 -0.082 0.000 0.906 345 L HN 0.207 nan 8.230 nan 0.000 0.436 346 L N -0.858 120.337 121.223 -0.046 0.000 2.046 346 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 346 L C 2.601 179.510 176.870 0.066 0.000 1.077 346 L CA 1.391 56.234 54.840 0.005 0.000 0.747 346 L CB -1.041 41.022 42.059 0.006 0.000 0.896 346 L HN 0.251 nan 8.230 nan 0.000 0.432 347 T N -0.485 114.104 114.554 0.058 0.000 2.708 347 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 347 T C 1.796 176.532 174.700 0.060 0.000 1.037 347 T CA 1.696 63.838 62.100 0.069 0.000 1.146 347 T CB -0.392 68.506 68.868 0.051 0.000 0.865 347 T HN 0.401 nan 8.240 nan 0.000 0.435 348 N N 0.754 119.481 118.700 0.046 0.000 2.069 348 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 348 N C 2.057 177.607 175.510 0.066 0.000 1.031 348 N CA 1.210 54.289 53.050 0.048 0.000 0.852 348 N CB -0.213 38.297 38.487 0.038 0.000 1.018 348 N HN 0.226 nan 8.380 nan 0.000 0.423 349 L N 1.462 122.729 121.223 0.073 0.000 2.005 349 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 349 L C 2.531 179.470 176.870 0.115 0.000 1.072 349 L CA 1.964 56.860 54.840 0.094 0.000 0.744 349 L CB -1.035 41.081 42.059 0.094 0.000 0.895 349 L HN 0.219 nan 8.230 nan 0.000 0.433 350 A N -0.911 121.988 122.820 0.131 0.000 1.933 350 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 350 A C 2.014 179.678 177.584 0.133 0.000 1.175 350 A CA 1.887 54.026 52.037 0.169 0.000 0.628 350 A CB -0.875 18.269 19.000 0.240 0.000 0.814 350 A HN 0.545 nan 8.150 nan 0.000 0.444 351 D N -0.545 119.910 120.400 0.092 0.000 2.123 351 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 351 D C 2.198 178.538 176.300 0.066 0.000 0.992 351 D CA 1.201 55.233 54.000 0.054 0.000 0.833 351 D CB -0.262 40.559 40.800 0.036 0.000 0.954 351 D HN 0.464 nan 8.370 nan 0.000 0.455 352 R N 0.384 120.939 120.500 0.093 0.000 2.093 352 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 352 R C 2.190 178.605 176.300 0.191 0.000 1.101 352 R CA 0.632 56.805 56.100 0.122 0.000 0.979 352 R CB 0.026 30.406 30.300 0.133 0.000 0.877 352 R HN 0.276 nan 8.270 nan 0.000 0.441 353 E N 0.617 120.926 120.200 0.180 0.000 2.150 353 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 353 E C 1.864 178.584 176.600 0.200 0.000 0.985 353 E CA 0.774 57.297 56.400 0.205 0.000 0.814 353 E CB -0.024 29.765 29.700 0.150 0.000 0.752 353 E HN 0.098 nan 8.360 nan 0.000 0.466 354 L N 0.749 122.061 121.223 0.148 0.000 2.046 354 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 354 L C 2.174 179.099 176.870 0.091 0.000 1.077 354 L CA 1.314 56.227 54.840 0.120 0.000 0.747 354 L CB -0.293 41.798 42.059 0.053 0.000 0.896 354 L HN -0.067 nan 8.230 nan 0.000 0.432 355 V N -0.297 119.645 119.914 0.045 0.000 2.282 355 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 355 V C 2.570 178.642 176.094 -0.037 0.000 1.057 355 V CA 2.202 64.483 62.300 -0.033 0.000 1.032 355 V CB -1.214 30.543 31.823 -0.111 0.000 0.645 355 V HN 0.572 nan 8.190 nan 0.000 0.447 356 H N -1.136 117.985 119.070 0.084 0.000 2.389 356 H HA -0.051 4.504 4.556 -0.000 0.000 0.299 356 H C 2.252 177.674 175.328 0.157 0.000 1.081 356 H CA 1.911 58.021 56.048 0.105 0.000 1.345 356 H CB -0.090 29.724 29.762 0.088 0.000 1.393 356 H HN 0.391 nan 8.280 nan 0.000 0.520 357 M N 0.443 120.205 119.600 0.271 0.000 2.117 357 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 357 M C 1.820 178.309 176.300 0.315 0.000 1.065 357 M CA 1.371 56.859 55.300 0.314 0.000 1.114 357 M CB -0.032 32.712 32.600 0.239 0.000 1.361 357 M HN 0.057 nan 8.290 nan 0.000 0.408 358 I N 1.234 121.909 120.570 0.175 0.000 2.361 358 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 358 I C 2.056 178.220 176.117 0.078 0.000 1.133 358 I CA 1.353 62.713 61.300 0.099 0.000 1.413 358 I CB -0.867 37.170 38.000 0.061 0.000 1.073 358 I HN 0.396 nan 8.210 nan 0.000 0.424 359 N N -1.250 117.518 118.700 0.113 0.000 2.376 359 N HA -0.172 4.568 4.740 -0.000 0.000 0.177 359 N C 1.719 177.303 175.510 0.123 0.000 1.024 359 N CA 0.697 53.803 53.050 0.094 0.000 0.893 359 N CB -0.160 38.375 38.487 0.081 0.000 0.980 359 N HN 0.490 nan 8.380 nan 0.000 0.439 360 W N 2.611 123.914 121.300 0.006 0.000 2.379 360 W HA -0.050 4.609 4.660 -0.000 0.000 0.307 360 W C 2.315 178.766 176.519 -0.113 0.000 1.200 360 W CA 1.893 59.220 57.345 -0.030 0.000 1.297 360 W CB -0.394 29.055 29.460 -0.019 0.000 1.140 360 W HN -0.007 nan 8.180 nan 0.000 0.507 361 A N 0.970 123.487 122.820 -0.505 0.000 1.883 361 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 361 A C 1.918 179.056 177.584 -0.744 0.000 1.186 361 A CA 2.281 53.675 52.037 -1.070 0.000 0.624 361 A CB -0.935 17.543 19.000 -0.870 0.000 0.822 361 A HN 0.375 nan 8.150 nan 0.000 0.444 362 K N -0.691 119.564 120.400 -0.241 0.000 2.360 362 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 362 K C 1.882 178.444 176.600 -0.065 0.000 1.046 362 K CA 1.293 57.587 56.287 0.012 0.000 0.940 362 K CB -0.107 32.422 32.500 0.048 0.000 0.748 362 K HN 0.458 nan 8.250 nan 0.000 0.465 363 R N -0.032 120.342 120.500 -0.211 0.000 2.312 363 R HA 0.105 4.445 4.340 -0.000 0.000 0.205 363 R C -0.129 176.025 176.300 -0.243 0.000 0.904 363 R CA -0.087 55.911 56.100 -0.170 0.000 1.052 363 R CB 0.523 30.763 30.300 -0.100 0.000 1.014 363 R HN -0.092 nan 8.270 nan 0.000 0.503 364 V N 4.336 123.986 119.914 -0.440 0.000 2.485 364 V HA 0.066 4.186 4.120 -0.000 0.000 0.287 364 V C -2.068 173.946 176.094 -0.133 0.000 1.022 364 V CA -1.390 60.679 62.300 -0.386 0.000 1.067 364 V CB 0.604 32.043 31.823 -0.640 0.000 0.967 364 V HN -0.018 nan 8.190 nan 0.000 0.479 365 P HA 0.219 nan 4.420 nan 0.000 0.264 365 P C 1.018 178.331 177.300 0.022 0.000 1.193 365 P CA 1.438 64.528 63.100 -0.016 0.000 0.763 365 P CB 0.636 32.322 31.700 -0.023 0.000 0.810 366 G N 2.520 111.372 108.800 0.087 0.000 2.317 366 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.227 366 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.227 366 G C 0.938 175.974 174.900 0.226 0.000 1.042 366 G CA 0.200 45.407 45.100 0.178 0.000 0.623 366 G HN 0.490 nan 8.290 nan 0.000 0.509 367 F N 2.428 122.371 119.950 -0.012 0.000 2.171 367 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 367 F C 2.706 178.501 175.800 -0.008 0.000 1.090 367 F CA 2.842 60.824 58.000 -0.031 0.000 1.293 367 F CB -0.025 38.898 39.000 -0.130 0.000 1.013 367 F HN 0.465 nan 8.300 nan 0.000 0.486 368 V N -3.079 116.861 119.914 0.043 0.000 3.041 368 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 368 V C 1.544 177.580 176.094 -0.096 0.000 1.105 368 V CA 1.572 63.839 62.300 -0.056 0.000 1.125 368 V CB -0.829 31.002 31.823 0.013 0.000 0.730 368 V HN 0.129 nan 8.190 nan 0.000 0.479 369 D N 1.127 121.491 120.400 -0.059 0.000 2.310 369 D HA 0.084 4.724 4.640 -0.000 0.000 0.212 369 D C 0.972 177.179 176.300 -0.155 0.000 0.965 369 D CA 0.642 54.569 54.000 -0.122 0.000 0.879 369 D CB -0.128 40.560 40.800 -0.187 0.000 0.921 369 D HN 0.458 nan 8.370 nan 0.000 0.510 370 L N 0.858 121.991 121.223 -0.150 0.000 2.466 370 L HA 0.135 4.475 4.340 -0.000 0.000 0.257 370 L C 1.285 178.044 176.870 -0.184 0.000 1.189 370 L CA -0.555 54.188 54.840 -0.162 0.000 0.813 370 L CB 0.392 42.318 42.059 -0.221 0.000 1.118 370 L HN -0.048 nan 8.230 nan 0.000 0.471 371 T N -1.719 112.743 114.554 -0.152 0.000 2.856 371 T HA 0.167 4.517 4.350 -0.000 0.000 0.306 371 T C 1.320 175.936 174.700 -0.139 0.000 1.062 371 T CA 0.071 62.097 62.100 -0.122 0.000 1.083 371 T CB 1.009 69.823 68.868 -0.090 0.000 0.984 371 T HN 0.737 nan 8.240 nan 0.000 0.542 372 R N 0.488 120.930 120.500 -0.095 0.000 2.105 372 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 372 R C 2.237 178.493 176.300 -0.072 0.000 1.135 372 R CA 2.690 58.734 56.100 -0.093 0.000 0.967 372 R CB -2.195 nan 30.300 nan 0.000 0.861 372 R HN 1.063 nan 8.270 nan 0.000 0.442 373 H N 0.304 119.314 119.070 -0.101 0.000 2.423 373 H HA -0.040 4.516 4.556 -0.000 0.000 0.297 373 H C 1.349 176.632 175.328 -0.075 0.000 1.075 373 H CA 1.586 57.621 56.048 -0.022 0.000 1.342 373 H CB 0.115 29.882 29.762 0.009 0.000 1.395 373 H HN 0.491 nan 8.280 nan 0.000 0.530 374 D N 0.197 120.484 120.400 -0.188 0.000 2.123 374 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 374 D C 2.157 178.359 176.300 -0.162 0.000 0.976 374 D CA 0.989 54.764 54.000 -0.375 0.000 0.831 374 D CB -0.174 40.344 40.800 -0.470 0.000 0.974 374 D HN 0.590 nan 8.370 nan 0.000 0.469 375 Q N 0.303 119.951 119.800 -0.253 0.000 2.112 375 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 375 Q C 2.339 178.377 176.000 0.064 0.000 0.987 375 Q CA 1.034 56.659 55.803 -0.297 0.000 0.858 375 Q CB -0.086 28.374 28.738 -0.463 0.000 0.905 375 Q HN 0.151 nan 8.270 nan 0.000 0.420 376 V N 0.525 120.408 119.914 -0.053 0.000 2.407 376 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 376 V C 2.263 178.394 176.094 0.062 0.000 1.055 376 V CA 1.944 64.197 62.300 -0.079 0.000 1.049 376 V CB -0.746 30.823 31.823 -0.423 0.000 0.662 376 V HN 0.517 nan 8.190 nan 0.000 0.455 377 H N -0.202 118.866 119.070 -0.003 0.000 2.363 377 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 377 H C 2.268 177.727 175.328 0.220 0.000 1.074 377 H CA 1.537 57.656 56.048 0.119 0.000 1.354 377 H CB 0.125 29.917 29.762 0.049 0.000 1.397 377 H HN 0.342 nan 8.280 nan 0.000 0.516 378 L N 0.502 121.871 121.223 0.244 0.000 2.012 378 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 378 L C 2.873 179.853 176.870 0.183 0.000 1.073 378 L CA 0.989 55.963 54.840 0.223 0.000 0.748 378 L CB -0.445 41.860 42.059 0.409 0.000 0.891 378 L HN 0.262 nan 8.230 nan 0.000 0.431 379 L N -0.615 120.744 121.223 0.227 0.000 2.093 379 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 379 L C 2.616 179.622 176.870 0.227 0.000 1.085 379 L CA 1.068 56.034 54.840 0.210 0.000 0.755 379 L CB -0.391 41.780 42.059 0.185 0.000 0.904 379 L HN 0.322 nan 8.230 nan 0.000 0.435 380 E N -0.454 119.846 120.200 0.166 0.000 2.072 380 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 380 E C 2.292 179.065 176.600 0.288 0.000 0.985 380 E CA 1.546 58.066 56.400 0.200 0.000 0.801 380 E CB 0.050 29.843 29.700 0.155 0.000 0.750 380 E HN 0.542 nan 8.360 nan 0.000 0.452 381 C N -0.060 119.302 119.300 0.103 0.000 2.450 381 C HA 0.081 4.541 4.460 -0.000 0.000 0.279 381 C C 2.598 177.632 174.990 0.073 0.000 1.335 381 C CA 0.838 59.886 59.018 0.050 0.000 1.749 381 C CB -0.526 27.154 27.740 -0.100 0.000 1.963 381 C HN 0.524 nan 8.230 nan 0.000 0.501 382 A N 0.630 123.520 122.820 0.116 0.000 2.169 382 A HA 0.030 4.350 4.320 -0.000 0.000 0.210 382 A C 1.955 179.575 177.584 0.060 0.000 1.168 382 A CA 0.486 52.567 52.037 0.074 0.000 0.813 382 A CB -0.701 18.363 19.000 0.105 0.000 0.861 382 A HN 0.828 nan 8.150 nan 0.000 0.481 383 W N 0.128 121.456 121.300 0.046 0.000 2.304 383 W HA -0.262 4.398 4.660 -0.000 0.000 0.315 383 W C 1.229 177.770 176.519 0.036 0.000 1.233 383 W CA 1.613 58.988 57.345 0.051 0.000 1.261 383 W CB -1.228 28.266 29.460 0.056 0.000 1.150 383 W HN 0.296 nan 8.180 nan 0.000 0.494 384 L N 1.966 122.514 121.223 -1.124 0.000 2.109 384 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 384 L C 2.580 179.188 176.870 -0.437 0.000 1.086 384 L CA 2.080 56.298 54.840 -1.037 0.000 0.760 384 L CB -0.957 40.349 42.059 -1.255 0.000 0.910 384 L HN 0.018 nan 8.230 nan 0.000 0.437 385 E N -0.573 119.444 120.200 -0.306 0.000 2.153 385 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 385 E C 2.217 178.755 176.600 -0.103 0.000 0.988 385 E CA 1.401 57.702 56.400 -0.165 0.000 0.811 385 E CB -0.137 29.503 29.700 -0.101 0.000 0.746 385 E HN 0.541 nan 8.360 nan 0.000 0.466 386 I N 0.788 121.308 120.570 -0.083 0.000 2.333 386 I HA -0.234 3.936 4.170 -0.000 0.000 0.246 386 I C 2.242 178.319 176.117 -0.066 0.000 1.106 386 I CA 0.701 61.960 61.300 -0.068 0.000 1.411 386 I CB -0.082 37.897 38.000 -0.035 0.000 1.082 386 I HN 0.072 nan 8.210 nan 0.000 0.420 387 L N -0.243 120.954 121.223 -0.042 0.000 1.971 387 L HA -0.308 4.032 4.340 -0.000 0.000 0.215 387 L C 2.683 179.527 176.870 -0.043 0.000 1.072 387 L CA 1.797 56.627 54.840 -0.017 0.000 0.758 387 L CB -0.567 41.495 42.059 0.005 0.000 0.889 387 L HN 0.265 nan 8.230 nan 0.000 0.433 388 M N -0.832 118.714 119.600 -0.091 0.000 2.108 388 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 388 M C 2.370 178.635 176.300 -0.058 0.000 1.066 388 M CA 1.843 57.080 55.300 -0.106 0.000 1.107 388 M CB -0.360 32.152 32.600 -0.146 0.000 1.356 388 M HN 0.269 nan 8.290 nan 0.000 0.406 389 I N -0.067 120.506 120.570 0.004 0.000 2.394 389 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 389 I C 2.212 178.489 176.117 0.267 0.000 1.136 389 I CA 1.302 62.687 61.300 0.142 0.000 1.425 389 I CB -0.319 37.797 38.000 0.192 0.000 1.079 389 I HN 0.271 nan 8.210 nan 0.000 0.425 390 G N 0.902 109.810 108.800 0.180 0.000 2.422 390 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 390 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 390 G C 1.550 176.501 174.900 0.084 0.000 1.146 390 G CA 0.853 46.073 45.100 0.199 0.000 0.769 390 G HN 0.388 nan 8.290 nan 0.000 0.547 391 L N 0.781 121.990 121.223 -0.023 0.000 2.017 391 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 391 L C 2.873 179.638 176.870 -0.175 0.000 1.073 391 L CA 1.457 56.199 54.840 -0.165 0.000 0.745 391 L CB -0.608 41.287 42.059 -0.274 0.000 0.894 391 L HN 0.075 nan 8.230 nan 0.000 0.432 392 V N -0.756 119.089 119.914 -0.115 0.000 2.358 392 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 392 V C 2.191 178.298 176.094 0.023 0.000 1.047 392 V CA 2.083 64.293 62.300 -0.151 0.000 1.035 392 V CB -0.841 30.803 31.823 -0.298 0.000 0.658 392 V HN 0.761 nan 8.190 nan 0.000 0.452 393 W N 1.178 122.458 121.300 -0.033 0.000 2.363 393 W HA -0.166 4.494 4.660 0.000 0.000 0.296 393 W C 2.479 178.877 176.519 -0.201 0.000 1.212 393 W CA 1.422 58.675 57.345 -0.153 0.000 1.260 393 W CB -0.183 28.823 29.460 -0.758 0.000 1.131 393 W HN 0.188 nan 8.180 nan 0.000 0.530 394 R N 0.119 120.484 120.500 -0.225 0.000 2.115 394 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 394 R C 2.105 178.279 176.300 -0.211 0.000 1.111 394 R CA 1.717 57.646 56.100 -0.285 0.000 0.976 394 R CB -0.578 29.619 30.300 -0.170 0.000 0.870 394 R HN 0.025 nan 8.270 nan 0.000 0.445 395 S N 0.641 116.235 115.700 -0.176 0.000 2.575 395 S HA 0.065 4.535 4.470 -0.000 0.000 0.215 395 S C 1.504 176.046 174.600 -0.095 0.000 0.966 395 S CA -0.036 58.115 58.200 -0.082 0.000 0.911 395 S CB 0.178 63.270 63.200 -0.180 0.000 0.780 395 S HN 0.240 nan 8.310 nan 0.000 0.514 396 M N 2.085 121.562 119.600 -0.204 0.000 2.106 396 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 396 M C 1.813 177.977 176.300 -0.226 0.000 1.068 396 M CA 1.522 56.708 55.300 -0.191 0.000 1.100 396 M CB -0.051 32.386 32.600 -0.272 0.000 1.351 396 M HN 0.216 nan 8.290 nan 0.000 0.404 397 E N -0.995 118.983 120.200 -0.369 0.000 2.403 397 E HA -0.037 4.313 4.350 -0.000 0.000 0.188 397 E C -0.623 175.590 176.600 -0.645 0.000 1.056 397 E CA 0.337 56.446 56.400 -0.485 0.000 0.892 397 E CB -0.335 29.023 29.700 -0.569 0.000 1.049 397 E HN 0.586 nan 8.360 nan 0.000 0.465 398 H N 1.250 120.243 119.070 -0.129 0.000 2.380 398 H HA 0.336 4.892 4.556 -0.000 0.000 0.231 398 H C -2.534 172.749 175.328 -0.074 0.000 1.415 398 H CA -1.974 54.017 56.048 -0.095 0.000 1.433 398 H CB 0.948 30.649 29.762 -0.102 0.000 1.544 398 H HN 0.080 nan 8.280 nan 0.000 0.503 399 P HA 0.090 nan 4.420 nan 0.000 0.267 399 P C 1.184 178.499 177.300 0.025 0.000 1.205 399 P CA 0.956 64.055 63.100 -0.001 0.000 0.765 399 P CB 0.815 32.504 31.700 -0.018 0.000 0.828 400 G N 1.850 110.668 108.800 0.030 0.000 2.175 400 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 400 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 400 G C -0.085 174.869 174.900 0.090 0.000 0.982 400 G CA -0.194 44.938 45.100 0.054 0.000 0.641 400 G HN 0.558 nan 8.290 nan 0.000 0.527 401 K N -0.376 120.067 120.400 0.072 0.000 2.469 401 K HA 0.688 5.008 4.320 -0.000 0.000 0.254 401 K C -0.638 175.947 176.600 -0.026 0.000 0.939 401 K CA -0.913 55.420 56.287 0.078 0.000 0.812 401 K CB 2.230 34.755 32.500 0.042 0.000 1.301 401 K HN 0.078 nan 8.250 nan 0.000 0.433 402 L N 3.198 124.377 121.223 -0.072 0.000 2.265 402 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 402 L C -0.192 176.463 176.870 -0.357 0.000 1.033 402 L CA -0.706 53.896 54.840 -0.397 0.000 0.814 402 L CB 0.942 42.470 42.059 -0.886 0.000 1.203 402 L HN 0.435 nan 8.230 nan 0.000 0.423 403 L N 3.630 124.635 121.223 -0.364 0.000 2.387 403 L HA 0.150 4.490 4.340 -0.000 0.000 0.267 403 L C 0.720 177.418 176.870 -0.286 0.000 1.197 403 L CA -0.018 54.647 54.840 -0.292 0.000 1.070 403 L CB -0.073 41.798 42.059 -0.314 0.000 1.349 403 L HN 0.536 nan 8.230 nan 0.000 0.422 404 F N 2.369 122.239 119.950 -0.134 0.000 2.095 404 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 404 F C 1.497 177.226 175.800 -0.118 0.000 1.104 404 F CA 1.293 59.229 58.000 -0.106 0.000 1.232 404 F CB -0.187 38.772 39.000 -0.069 0.000 0.987 404 F HN 0.493 nan 8.300 nan 0.000 0.475 405 A N -1.923 120.914 122.820 0.028 0.000 2.593 405 A HA 0.533 4.853 4.320 -0.000 0.000 0.290 405 A C -2.082 175.352 177.584 -0.250 0.000 1.126 405 A CA -1.094 50.857 52.037 -0.144 0.000 0.695 405 A CB 0.390 19.319 19.000 -0.119 0.000 1.290 405 A HN -0.148 nan 8.150 nan 0.000 0.414 406 P HA -0.117 nan 4.420 nan 0.000 0.219 406 P C 0.533 177.707 177.300 -0.209 0.000 1.146 406 P CA 1.713 64.572 63.100 -0.402 0.000 0.808 406 P CB 0.048 31.357 31.700 -0.653 0.000 0.779 407 N N -0.826 117.777 118.700 -0.162 0.000 2.320 407 N HA 0.132 4.872 4.740 -0.000 0.000 0.237 407 N C -0.268 175.248 175.510 0.010 0.000 1.129 407 N CA -0.129 52.930 53.050 0.015 0.000 0.854 407 N CB -0.157 38.429 38.487 0.165 0.000 1.083 407 N HN 0.050 nan 8.380 nan 0.000 0.504 408 L N 0.394 121.609 121.223 -0.014 0.000 2.440 408 L HA 0.438 4.778 4.340 -0.000 0.000 0.261 408 L C -1.902 175.021 176.870 0.087 0.000 1.382 408 L CA -0.665 54.200 54.840 0.042 0.000 0.871 408 L CB 0.994 43.087 42.059 0.056 0.000 1.052 408 L HN 0.101 nan 8.230 nan 0.000 0.509 409 L N 3.768 125.014 121.223 0.038 0.000 2.301 409 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 409 L C -1.395 175.531 176.870 0.092 0.000 1.022 409 L CA -0.042 54.802 54.840 0.007 0.000 0.854 409 L CB 0.897 42.874 42.059 -0.136 0.000 1.226 409 L HN 0.397 nan 8.230 nan 0.000 0.429 410 L N 3.775 125.141 121.223 0.238 0.000 2.334 410 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 410 L C -0.332 176.730 176.870 0.320 0.000 1.036 410 L CA -0.919 54.107 54.840 0.310 0.000 0.807 410 L CB 1.643 44.010 42.059 0.513 0.000 1.231 410 L HN 0.621 nan 8.230 nan 0.000 0.438 411 D N 0.980 121.485 120.400 0.175 0.000 2.440 411 D HA 0.157 4.796 4.640 -0.000 0.000 0.258 411 D C 0.754 176.998 176.300 -0.094 0.000 1.092 411 D CA -0.805 53.257 54.000 0.104 0.000 1.016 411 D CB 1.047 41.868 40.800 0.035 0.000 1.141 411 D HN 0.426 nan 8.370 nan 0.000 0.552 412 R N -0.060 120.365 120.500 -0.126 0.000 2.127 412 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 412 R C 0.992 177.053 176.300 -0.398 0.000 1.134 412 R CA 1.226 57.107 56.100 -0.364 0.000 0.975 412 R CB -0.119 30.110 30.300 -0.118 0.000 0.865 412 R HN 0.399 nan 8.270 nan 0.000 0.447 413 N N 0.536 119.104 118.700 -0.219 0.000 2.333 413 N HA -0.102 4.638 4.740 -0.000 0.000 0.178 413 N C 1.396 176.807 175.510 -0.164 0.000 1.018 413 N CA 0.980 53.933 53.050 -0.162 0.000 0.882 413 N CB -0.006 38.426 38.487 -0.091 0.000 0.984 413 N HN 0.396 nan 8.380 nan 0.000 0.434 414 Q N 0.311 120.016 119.800 -0.158 0.000 2.437 414 Q HA 0.067 4.407 4.340 -0.000 0.000 0.210 414 Q C 1.140 177.024 176.000 -0.194 0.000 0.972 414 Q CA 0.518 56.249 55.803 -0.120 0.000 0.903 414 Q CB 0.009 28.716 28.738 -0.051 0.000 0.967 414 Q HN 0.225 nan 8.270 nan 0.000 0.486 420 G N -0.158 108.694 108.800 0.086 0.000 2.525 420 G HA2 0.497 4.456 3.960 -0.000 0.000 0.276 420 G HA3 0.497 4.456 3.960 -0.000 0.000 0.276 420 G C 1.248 176.125 174.900 -0.037 0.000 1.388 420 G CA 1.246 46.407 45.100 0.102 0.000 1.050 420 G HN 2.054 nan 8.290 nan 0.000 0.520 421 M N -3.035 116.455 119.600 -0.182 0.000 2.503 421 M HA -0.214 4.266 4.480 -0.000 0.000 0.199 421 M C 0.444 176.738 176.300 -0.009 0.000 0.466 421 M CA 0.969 56.124 55.300 -0.242 0.000 0.510 421 M CB -2.465 29.849 32.600 -0.476 0.000 1.858 421 M HN 0.158 nan 8.290 nan 0.000 0.799 422 V N -1.741 118.175 119.914 0.004 0.000 3.041 422 V HA -0.069 4.051 4.120 -0.000 0.000 0.260 422 V C 2.310 178.451 176.094 0.079 0.000 1.105 422 V CA 1.873 64.192 62.300 0.032 0.000 1.125 422 V CB -0.449 31.357 31.823 -0.029 0.000 0.730 422 V HN 0.517 nan 8.190 nan 0.000 0.479 423 E N 0.844 121.073 120.200 0.048 0.000 2.046 423 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 423 E C 2.084 178.728 176.600 0.073 0.000 0.982 423 E CA 1.211 57.645 56.400 0.057 0.000 0.800 423 E CB -0.306 29.417 29.700 0.038 0.000 0.756 423 E HN 0.529 nan 8.360 nan 0.000 0.449 424 I N -0.096 120.498 120.570 0.039 0.000 2.252 424 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 424 I C 1.986 178.134 176.117 0.051 0.000 1.102 424 I CA 0.648 61.955 61.300 0.011 0.000 1.385 424 I CB -0.197 37.771 38.000 -0.053 0.000 1.064 424 I HN 0.061 nan 8.210 nan 0.000 0.414 425 F N 2.129 122.065 119.950 -0.022 0.000 2.065 425 F HA -0.326 4.201 4.527 -0.000 0.000 0.298 425 F C 2.272 178.068 175.800 -0.006 0.000 1.112 425 F CA 2.010 60.012 58.000 0.004 0.000 1.212 425 F CB -0.363 38.651 39.000 0.022 0.000 0.975 425 F HN 0.118 nan 8.300 nan 0.000 0.476 426 D N -0.153 120.414 120.400 0.280 0.000 2.104 426 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 426 D C 2.420 178.781 176.300 0.103 0.000 0.994 426 D CA 1.857 55.959 54.000 0.170 0.000 0.830 426 D CB -0.444 40.423 40.800 0.112 0.000 0.959 426 D HN 0.321 nan 8.370 nan 0.000 0.452 427 M N 0.062 119.725 119.600 0.105 0.000 2.108 427 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 427 M C 2.470 178.821 176.300 0.084 0.000 1.066 427 M CA 1.050 56.445 55.300 0.159 0.000 1.107 427 M CB -0.410 32.294 32.600 0.173 0.000 1.356 427 M HN 0.015 nan 8.290 nan 0.000 0.406 428 L N 0.291 121.486 121.223 -0.047 0.000 1.990 428 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 428 L C 2.495 179.270 176.870 -0.158 0.000 1.072 428 L CA 1.407 56.148 54.840 -0.165 0.000 0.755 428 L CB -0.772 41.102 42.059 -0.307 0.000 0.889 428 L HN 0.317 nan 8.230 nan 0.000 0.432 429 L N -0.458 120.699 121.223 -0.111 0.000 2.013 429 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 429 L C 2.828 179.664 176.870 -0.057 0.000 1.073 429 L CA 1.455 56.256 54.840 -0.065 0.000 0.753 429 L CB -0.692 41.389 42.059 0.037 0.000 0.890 429 L HN 0.306 nan 8.230 nan 0.000 0.432 430 A N -0.785 122.020 122.820 -0.026 0.000 1.933 430 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 430 A C 2.323 179.856 177.584 -0.085 0.000 1.175 430 A CA 2.180 54.191 52.037 -0.043 0.000 0.628 430 A CB -0.796 18.181 19.000 -0.039 0.000 0.814 430 A HN 0.446 nan 8.150 nan 0.000 0.444 431 T N -0.605 113.892 114.554 -0.095 0.000 2.737 431 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 431 T C 2.254 176.721 174.700 -0.389 0.000 1.038 431 T CA 1.615 63.587 62.100 -0.213 0.000 1.144 431 T CB -0.474 68.267 68.868 -0.211 0.000 0.866 431 T HN 0.533 nan 8.240 nan 0.000 0.434 432 S N 1.174 116.681 115.700 -0.321 0.000 2.365 432 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 432 S C 2.354 176.907 174.600 -0.078 0.000 1.039 432 S CA 2.029 60.086 58.200 -0.239 0.000 1.033 432 S CB -0.679 62.419 63.200 -0.169 0.000 0.887 432 S HN 0.497 nan 8.310 nan 0.000 0.447 433 S N 0.506 116.167 115.700 -0.066 0.000 2.402 433 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 433 S C 1.992 176.604 174.600 0.020 0.000 1.021 433 S CA 1.374 59.563 58.200 -0.018 0.000 0.974 433 S CB -0.502 62.682 63.200 -0.026 0.000 0.800 433 S HN 0.574 nan 8.310 nan 0.000 0.484 434 R N 0.605 121.113 120.500 0.012 0.000 2.073 434 R HA 0.023 4.363 4.340 -0.000 0.000 0.234 434 R C 1.758 178.195 176.300 0.228 0.000 1.134 434 R CA 1.812 57.958 56.100 0.077 0.000 0.952 434 R CB -1.372 28.956 30.300 0.047 0.000 0.850 434 R HN 0.426 nan 8.270 nan 0.000 0.433 435 F N 1.131 121.098 119.950 0.028 0.000 2.065 435 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 435 F C 2.493 178.307 175.800 0.025 0.000 1.112 435 F CA 1.828 59.860 58.000 0.054 0.000 1.212 435 F CB -1.114 37.936 39.000 0.082 0.000 0.975 435 F HN 0.149 nan 8.300 nan 0.000 0.476 436 R N 0.728 121.342 120.500 0.191 0.000 2.083 436 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 436 R C 2.263 178.590 176.300 0.046 0.000 1.137 436 R CA 2.260 58.399 56.100 0.065 0.000 0.951 436 R CB -0.378 29.928 30.300 0.009 0.000 0.851 436 R HN 0.428 nan 8.270 nan 0.000 0.434 437 M N -1.463 118.167 119.600 0.051 0.000 2.460 437 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 437 M C 1.524 177.846 176.300 0.036 0.000 1.071 437 M CA 1.544 56.862 55.300 0.031 0.000 1.096 437 M CB -0.076 32.538 32.600 0.024 0.000 1.408 437 M HN 0.082 nan 8.290 nan 0.000 0.463 438 M N 0.558 120.195 119.600 0.062 0.000 2.495 438 M HA 0.112 4.592 4.480 -0.000 0.000 0.237 438 M C -0.205 176.111 176.300 0.027 0.000 1.131 438 M CA 0.094 55.422 55.300 0.048 0.000 1.032 438 M CB -0.130 32.512 32.600 0.069 0.000 1.513 438 M HN 0.382 nan 8.290 nan 0.000 0.488 439 N N 1.671 120.388 118.700 0.028 0.000 2.721 439 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 439 N C -0.456 175.070 175.510 0.028 0.000 1.072 439 N CA 0.415 53.476 53.050 0.019 0.000 0.710 439 N CB -1.742 36.749 38.487 0.007 0.000 0.993 439 N HN 0.304 nan 8.380 nan 0.000 0.547 440 L N 0.826 122.064 121.223 0.026 0.000 2.578 440 L HA -0.059 4.281 4.340 -0.000 0.000 0.279 440 L C 0.573 177.517 176.870 0.123 0.000 1.227 440 L CA 0.948 55.783 54.840 -0.009 0.000 0.900 440 L CB 0.523 42.453 42.059 -0.216 0.000 1.144 440 L HN 0.066 nan 8.230 nan 0.000 0.496 441 Q N 3.717 123.551 119.800 0.057 0.000 2.235 441 Q HA 0.293 4.633 4.340 -0.000 0.000 0.256 441 Q C 1.078 177.081 176.000 0.005 0.000 0.951 441 Q CA 0.275 56.137 55.803 0.099 0.000 0.890 441 Q CB 1.495 30.254 28.738 0.036 0.000 1.279 441 Q HN 0.904 nan 8.270 nan 0.000 0.444 442 G N 1.945 110.802 108.800 0.095 0.000 2.503 442 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.221 442 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.221 442 G C 0.996 175.809 174.900 -0.146 0.000 1.131 442 G CA 1.055 46.057 45.100 -0.164 0.000 0.756 442 G HN 0.567 nan 8.290 nan 0.000 0.572 443 E N 0.144 120.311 120.200 -0.054 0.000 2.107 443 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 443 E C 2.442 178.991 176.600 -0.085 0.000 0.982 443 E CA 0.844 57.215 56.400 -0.049 0.000 0.809 443 E CB -0.049 29.645 29.700 -0.009 0.000 0.756 443 E HN 0.577 nan 8.360 nan 0.000 0.459 444 E N -0.191 119.954 120.200 -0.091 0.000 2.072 444 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 444 E C 1.725 178.221 176.600 -0.173 0.000 0.985 444 E CA 0.681 57.018 56.400 -0.106 0.000 0.801 444 E CB -0.164 29.480 29.700 -0.093 0.000 0.750 444 E HN 0.210 nan 8.360 nan 0.000 0.452 445 F N 1.822 121.519 119.950 -0.422 0.000 2.091 445 F HA -0.256 4.271 4.527 0.000 0.000 0.299 445 F C 2.170 177.733 175.800 -0.395 0.000 1.103 445 F CA 1.757 59.412 58.000 -0.574 0.000 1.228 445 F CB -0.562 37.719 39.000 -1.199 0.000 0.984 445 F HN -0.079 nan 8.300 nan 0.000 0.477 446 V N -2.045 117.516 119.914 -0.588 0.000 2.626 446 V HA -0.213 3.907 4.120 -0.000 0.000 0.252 446 V C 2.394 178.287 176.094 -0.335 0.000 1.067 446 V CA 1.576 63.538 62.300 -0.563 0.000 1.081 446 V CB -1.916 29.782 31.823 -0.209 0.000 0.686 446 V HN 0.531 nan 8.190 nan 0.000 0.468 447 C N 0.094 119.249 119.300 -0.241 0.000 2.440 447 C HA 0.081 4.541 4.460 -0.000 0.000 0.278 447 C C 2.725 177.631 174.990 -0.141 0.000 1.295 447 C CA 1.001 59.936 59.018 -0.138 0.000 1.738 447 C CB -1.075 26.609 27.740 -0.092 0.000 1.987 447 C HN 0.597 nan 8.230 nan 0.000 0.492 448 L N 0.532 121.632 121.223 -0.206 0.000 2.056 448 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 448 L C 2.603 179.381 176.870 -0.153 0.000 1.078 448 L CA 1.453 56.207 54.840 -0.145 0.000 0.749 448 L CB -0.692 41.291 42.059 -0.127 0.000 0.901 448 L HN 0.344 nan 8.230 nan 0.000 0.433 449 K N 0.130 120.331 120.400 -0.332 0.000 2.020 449 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 449 K C 2.218 178.845 176.600 0.044 0.000 1.050 449 K CA 2.057 58.189 56.287 -0.258 0.000 0.929 449 K CB -0.037 32.120 32.500 -0.572 0.000 0.714 449 K HN 0.124 nan 8.250 nan 0.000 0.443 450 S N 0.745 116.502 115.700 0.095 0.000 2.383 450 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 450 S C 1.873 176.486 174.600 0.023 0.000 1.030 450 S CA 1.360 59.619 58.200 0.098 0.000 1.002 450 S CB -0.293 62.914 63.200 0.013 0.000 0.829 450 S HN 0.274 nan 8.310 nan 0.000 0.467 451 I N 1.214 121.783 120.570 -0.001 0.000 2.208 451 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 451 I C 2.052 178.182 176.117 0.020 0.000 1.097 451 I CA 1.280 62.581 61.300 0.001 0.000 1.363 451 I CB -0.347 37.652 38.000 -0.001 0.000 1.051 451 I HN 0.274 nan 8.210 nan 0.000 0.413 452 I N 0.047 120.635 120.570 0.031 0.000 2.315 452 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 452 I C 2.509 178.663 176.117 0.062 0.000 1.117 452 I CA 0.977 62.303 61.300 0.043 0.000 1.404 452 I CB -0.199 37.822 38.000 0.034 0.000 1.071 452 I HN 0.245 nan 8.210 nan 0.000 0.419 453 L N 0.762 122.039 121.223 0.091 0.000 2.042 453 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 453 L C 2.150 179.067 176.870 0.078 0.000 1.076 453 L CA 2.022 56.914 54.840 0.087 0.000 0.749 453 L CB -0.378 41.681 42.059 0.000 0.000 0.893 453 L HN 0.146 nan 8.230 nan 0.000 0.432 454 L N -1.069 120.179 121.223 0.042 0.000 2.307 454 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 454 L C 2.188 179.020 176.870 -0.063 0.000 1.099 454 L CA 0.877 55.727 54.840 0.016 0.000 0.816 454 L CB -0.482 41.564 42.059 -0.022 0.000 0.952 454 L HN 0.435 nan 8.230 nan 0.000 0.455 455 N N -0.553 118.129 118.700 -0.031 0.000 2.415 455 N HA -0.065 4.675 4.740 -0.000 0.000 0.176 455 N C 1.541 177.062 175.510 0.018 0.000 1.042 455 N CA 0.455 53.487 53.050 -0.028 0.000 0.902 455 N CB 0.437 38.956 38.487 0.054 0.000 0.986 455 N HN 0.130 nan 8.380 nan 0.000 0.447 456 S N -0.860 114.857 115.700 0.029 0.000 2.470 456 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 456 S C 1.460 176.084 174.600 0.039 0.000 1.006 456 S CA 0.656 58.888 58.200 0.053 0.000 0.934 456 S CB 0.380 63.601 63.200 0.036 0.000 0.778 456 S HN 0.486 nan 8.310 nan 0.000 0.517 457 G N 0.029 108.820 108.800 -0.015 0.000 3.377 457 G HA2 0.184 4.144 3.960 -0.000 0.000 0.257 457 G HA3 0.184 4.144 3.960 -0.000 0.000 0.257 457 G C 0.902 175.770 174.900 -0.054 0.000 1.038 457 G CA -0.058 45.022 45.100 -0.033 0.000 0.809 457 G HN 0.328 nan 8.290 nan 0.000 0.526 458 V N -0.123 119.589 119.914 -0.336 0.000 2.871 458 V HA 0.036 4.156 4.120 -0.000 0.000 0.256 458 V C 1.912 177.585 176.094 -0.702 0.000 1.082 458 V CA 1.156 62.959 62.300 -0.829 0.000 1.105 458 V CB -0.457 30.847 31.823 -0.865 0.000 0.713 458 V HN 0.499 nan 8.190 nan 0.000 0.473 459 Y N 0.844 121.072 120.300 -0.120 0.000 2.544 459 Y HA 0.072 4.622 4.550 -0.000 0.000 0.286 459 Y C 1.814 177.737 175.900 0.038 0.000 1.141 459 Y CA 0.955 59.042 58.100 -0.023 0.000 1.299 459 Y CB -0.043 38.429 38.460 0.021 0.000 1.030 459 Y HN 0.450 nan 8.280 nan 0.000 0.543 460 T N -2.115 112.570 114.554 0.218 0.000 3.255 460 T HA 0.318 4.668 4.350 -0.000 0.000 0.243 460 T C -0.102 174.771 174.700 0.289 0.000 1.057 460 T CA -0.386 61.887 62.100 0.289 0.000 1.121 460 T CB -1.143 67.948 68.868 0.370 0.000 1.104 460 T HN 0.024 nan 8.240 nan 0.000 0.571 468 S N 0.503 116.211 115.700 0.013 0.000 2.419 468 S HA 0.044 4.514 4.470 -0.000 0.000 0.233 468 S C 1.923 176.605 174.600 0.136 0.000 1.016 468 S CA 1.416 59.657 58.200 0.067 0.000 0.974 468 S CB -0.316 62.917 63.200 0.056 0.000 0.786 468 S HN 0.438 nan 8.310 nan 0.000 0.492 469 L N 0.719 121.996 121.223 0.089 0.000 2.072 469 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 469 L C 2.696 179.621 176.870 0.091 0.000 1.079 469 L CA 1.520 56.414 54.840 0.091 0.000 0.752 469 L CB -0.432 41.665 42.059 0.063 0.000 0.906 469 L HN 0.433 nan 8.230 nan 0.000 0.436 470 E N -0.110 120.131 120.200 0.068 0.000 2.110 470 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 470 E C 1.954 178.612 176.600 0.097 0.000 0.988 470 E CA 0.977 57.415 56.400 0.062 0.000 0.804 470 E CB 0.234 29.948 29.700 0.023 0.000 0.745 470 E HN 0.403 nan 8.360 nan 0.000 0.458 471 E N -0.053 120.215 120.200 0.113 0.000 2.077 471 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 471 E C 2.315 179.038 176.600 0.206 0.000 0.989 471 E CA 1.584 58.091 56.400 0.178 0.000 0.800 471 E CB -0.284 29.533 29.700 0.194 0.000 0.746 471 E HN 0.298 nan 8.360 nan 0.000 0.452 472 K N 1.920 122.422 120.400 0.169 0.000 2.057 472 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 472 K C 1.722 178.332 176.600 0.016 0.000 1.049 472 K CA 1.726 58.017 56.287 0.006 0.000 0.931 472 K CB -0.903 31.626 32.500 0.049 0.000 0.714 472 K HN 0.106 nan 8.250 nan 0.000 0.440 473 D N -0.698 119.778 120.400 0.127 0.000 2.123 473 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 473 D C 1.970 178.340 176.300 0.116 0.000 0.992 473 D CA 1.888 55.981 54.000 0.155 0.000 0.833 473 D CB -0.155 40.720 40.800 0.125 0.000 0.954 473 D HN 0.723 nan 8.370 nan 0.000 0.455 474 H N 0.957 120.037 119.070 0.016 0.000 2.357 474 H HA -0.026 4.529 4.556 -0.000 0.000 0.301 474 H C 2.198 177.508 175.328 -0.029 0.000 1.082 474 H CA 1.162 57.211 56.048 0.001 0.000 1.342 474 H CB -0.385 29.377 29.762 0.000 0.000 1.389 474 H HN 0.078 nan 8.280 nan 0.000 0.511 475 I N 0.061 120.504 120.570 -0.212 0.000 2.163 475 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 475 I C 2.313 178.239 176.117 -0.317 0.000 1.085 475 I CA 1.478 62.584 61.300 -0.322 0.000 1.347 475 I CB -0.373 37.430 38.000 -0.329 0.000 1.044 475 I HN 0.460 nan 8.210 nan 0.000 0.408 476 H N 0.526 119.525 119.070 -0.118 0.000 2.353 476 H HA -0.111 4.445 4.556 0.001 0.000 0.300 476 H C 2.437 177.714 175.328 -0.084 0.000 1.090 476 H CA 1.315 57.307 56.048 -0.092 0.000 1.327 476 H CB -0.312 29.412 29.762 -0.063 0.000 1.383 476 H HN 0.281 nan 8.280 nan 0.000 0.508 477 R N 0.146 120.657 120.500 0.018 0.000 2.127 477 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 477 R C 2.456 178.713 176.300 -0.073 0.000 1.134 477 R CA 1.001 57.092 56.100 -0.014 0.000 0.975 477 R CB -0.039 30.264 30.300 0.004 0.000 0.865 477 R HN 0.077 nan 8.270 nan 0.000 0.447 478 V N 0.788 120.600 119.914 -0.171 0.000 2.379 478 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 478 V C 2.192 178.236 176.094 -0.083 0.000 1.044 478 V CA 1.399 63.605 62.300 -0.158 0.000 1.036 478 V CB -0.376 31.303 31.823 -0.240 0.000 0.664 478 V HN 0.281 nan 8.190 nan 0.000 0.453 479 L N 0.059 121.240 121.223 -0.070 0.000 2.043 479 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 479 L C 2.376 179.245 176.870 -0.002 0.000 1.075 479 L CA 1.706 56.532 54.840 -0.024 0.000 0.752 479 L CB -0.726 41.338 42.059 0.008 0.000 0.891 479 L HN 0.355 nan 8.230 nan 0.000 0.432 480 D N -0.195 120.208 120.400 0.006 0.000 2.144 480 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 480 D C 2.144 178.444 176.300 -0.000 0.000 0.984 480 D CA 1.133 55.139 54.000 0.010 0.000 0.834 480 D CB -0.019 40.790 40.800 0.015 0.000 0.955 480 D HN 0.157 nan 8.370 nan 0.000 0.465 481 K N 0.170 120.562 120.400 -0.014 0.000 2.211 481 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 481 K C 1.938 178.529 176.600 -0.016 0.000 1.050 481 K CA 0.445 56.722 56.287 -0.017 0.000 0.945 481 K CB 0.065 32.551 32.500 -0.024 0.000 0.732 481 K HN 0.120 nan 8.250 nan 0.000 0.451 482 I N -0.068 120.491 120.570 -0.018 0.000 2.617 482 I HA -0.185 3.985 4.170 -0.000 0.000 0.256 482 I C 1.762 177.878 176.117 -0.002 0.000 1.167 482 I CA 0.836 62.126 61.300 -0.016 0.000 1.469 482 I CB -0.278 37.707 38.000 -0.024 0.000 1.098 482 I HN 0.153 nan 8.210 nan 0.000 0.436 483 T N 0.504 115.061 114.554 0.005 0.000 2.701 483 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 483 T C 1.492 176.207 174.700 0.024 0.000 1.040 483 T CA 1.589 63.699 62.100 0.017 0.000 1.147 483 T CB -0.274 68.606 68.868 0.021 0.000 0.865 483 T HN 0.293 nan 8.240 nan 0.000 0.426 484 D N 1.100 121.513 120.400 0.022 0.000 2.133 484 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 484 D C 2.278 178.608 176.300 0.050 0.000 0.997 484 D CA 1.349 55.368 54.000 0.032 0.000 0.840 484 D CB -0.785 40.024 40.800 0.014 0.000 0.947 484 D HN 0.359 nan 8.370 nan 0.000 0.452 485 T N 1.180 115.752 114.554 0.030 0.000 2.674 485 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 485 T C 2.292 177.033 174.700 0.068 0.000 1.039 485 T CA 0.616 62.742 62.100 0.043 0.000 1.150 485 T CB -0.432 68.441 68.868 0.008 0.000 0.864 485 T HN 0.108 nan 8.240 nan 0.000 0.427 486 L N 0.462 121.706 121.223 0.035 0.000 2.012 486 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 486 L C 2.560 179.449 176.870 0.032 0.000 1.073 486 L CA 1.039 55.892 54.840 0.022 0.000 0.748 486 L CB -0.532 41.530 42.059 0.006 0.000 0.891 486 L HN 0.237 nan 8.230 nan 0.000 0.431 487 I N -0.770 119.827 120.570 0.044 0.000 2.208 487 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 487 I C 2.550 178.695 176.117 0.046 0.000 1.097 487 I CA 1.701 63.026 61.300 0.041 0.000 1.363 487 I CB -1.428 36.603 38.000 0.051 0.000 1.051 487 I HN 0.482 nan 8.210 nan 0.000 0.413 488 H N 1.537 120.605 119.070 -0.003 0.000 2.319 488 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 488 H C 2.377 177.701 175.328 -0.007 0.000 1.092 488 H CA 1.589 57.634 56.048 -0.004 0.000 1.302 488 H CB 0.021 29.781 29.762 -0.004 0.000 1.373 488 H HN 0.250 nan 8.280 nan 0.000 0.497 489 L N 0.036 121.261 121.223 0.004 0.000 2.127 489 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 489 L C 2.832 179.645 176.870 -0.094 0.000 1.089 489 L CA 1.145 55.955 54.840 -0.051 0.000 0.757 489 L CB -0.284 41.780 42.059 0.009 0.000 0.899 489 L HN 0.341 nan 8.230 nan 0.000 0.434 490 M N -1.049 118.507 119.600 -0.073 0.000 2.248 490 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 490 M C 2.540 178.784 176.300 -0.093 0.000 1.079 490 M CA 1.446 56.705 55.300 -0.068 0.000 1.150 490 M CB -0.418 32.155 32.600 -0.045 0.000 1.366 490 M HN 0.224 nan 8.290 nan 0.000 0.433 491 A N 1.221 123.972 122.820 -0.114 0.000 1.978 491 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 491 A C 2.373 179.867 177.584 -0.149 0.000 1.170 491 A CA 2.461 54.429 52.037 -0.115 0.000 0.636 491 A CB -0.987 17.951 19.000 -0.104 0.000 0.810 491 A HN 0.474 nan 8.150 nan 0.000 0.448 492 K N -0.838 119.421 120.400 -0.234 0.000 2.296 492 K HA 0.447 4.767 4.320 -0.000 0.000 0.200 492 K C 2.051 178.582 176.600 -0.116 0.000 1.048 492 K CA 1.396 57.555 56.287 -0.214 0.000 0.966 492 K CB -0.990 31.312 32.500 -0.331 0.000 0.754 492 K HN 0.866 nan 8.250 nan 0.000 0.466 493 A N -0.740 122.022 122.820 -0.097 0.000 2.208 493 A HA 0.452 4.772 4.320 -0.000 0.000 0.209 493 A C 1.987 179.541 177.584 -0.051 0.000 1.161 493 A CA 1.274 53.275 52.037 -0.060 0.000 0.782 493 A CB -0.330 18.641 19.000 -0.047 0.000 0.816 493 A HN 1.474 nan 8.150 nan 0.000 0.477 494 G N -1.484 107.281 108.800 -0.059 0.000 2.184 494 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.206 494 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.206 494 G C 0.117 174.989 174.900 -0.047 0.000 0.995 494 G CA -0.072 45.000 45.100 -0.047 0.000 0.651 494 G HN 0.378 nan 8.290 nan 0.000 0.511 495 L N 2.377 123.568 121.223 -0.053 0.000 2.483 495 L HA 0.385 4.725 4.340 -0.000 0.000 0.276 495 L C 1.590 178.424 176.870 -0.059 0.000 1.213 495 L CA 0.496 55.302 54.840 -0.056 0.000 0.843 495 L CB 0.022 42.044 42.059 -0.062 0.000 1.107 495 L HN 0.434 nan 8.230 nan 0.000 0.487 496 T N -0.842 113.674 114.554 -0.063 0.000 2.898 496 T HA 0.201 4.551 4.350 -0.000 0.000 0.301 496 T C 1.404 176.051 174.700 -0.089 0.000 1.049 496 T CA -0.679 61.383 62.100 -0.063 0.000 1.095 496 T CB 1.066 69.899 68.868 -0.058 0.000 0.976 496 T HN 0.509 nan 8.240 nan 0.000 0.539 497 L N 0.824 122.008 121.223 -0.065 0.000 2.064 497 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 497 L C 3.206 179.947 176.870 -0.215 0.000 1.077 497 L CA 2.183 56.984 54.840 -0.063 0.000 0.766 497 L CB -0.564 41.498 42.059 0.005 0.000 0.890 497 L HN 0.886 nan 8.230 nan 0.000 0.435 498 Q N -0.572 119.079 119.800 -0.248 0.000 2.046 498 Q HA -0.258 4.082 4.340 -0.000 0.000 0.200 498 Q C 2.219 177.851 176.000 -0.614 0.000 0.975 498 Q CA 1.684 57.173 55.803 -0.523 0.000 0.836 498 Q CB -0.007 28.623 28.738 -0.179 0.000 0.896 498 Q HN 0.553 nan 8.270 nan 0.000 0.428 499 Q N -0.302 119.326 119.800 -0.288 0.000 2.167 499 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 499 Q C 2.125 178.021 176.000 -0.174 0.000 0.970 499 Q CA 1.262 56.953 55.803 -0.186 0.000 0.855 499 Q CB 0.069 28.743 28.738 -0.106 0.000 0.911 499 Q HN 0.490 nan 8.270 nan 0.000 0.438 500 Q N -0.003 119.688 119.800 -0.182 0.000 2.030 500 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 500 Q C 2.158 178.119 176.000 -0.064 0.000 0.986 500 Q CA 1.820 57.562 55.803 -0.102 0.000 0.843 500 Q CB -0.335 28.365 28.738 -0.063 0.000 0.904 500 Q HN 0.712 nan 8.270 nan 0.000 0.420 501 H N -0.429 118.642 119.070 0.001 0.000 2.423 501 H HA -0.025 4.532 4.556 0.001 0.000 0.297 501 H C 1.633 176.963 175.328 0.004 0.000 1.075 501 H CA 0.979 57.029 56.048 0.003 0.000 1.342 501 H CB -0.055 29.709 29.762 0.004 0.000 1.395 501 H HN 0.320 nan 8.280 nan 0.000 0.530 502 Q N 0.763 120.585 119.800 0.036 0.000 2.124 502 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 502 Q C 2.551 178.572 176.000 0.035 0.000 0.977 502 Q CA 1.290 57.134 55.803 0.070 0.000 0.850 502 Q CB 0.030 28.775 28.738 0.012 0.000 0.901 502 Q HN 0.440 nan 8.270 nan 0.000 0.429 503 R N 0.511 121.013 120.500 0.002 0.000 2.075 503 R HA -0.109 4.231 4.340 -0.000 0.000 0.226 503 R C 2.251 178.563 176.300 0.020 0.000 1.114 503 R CA 0.658 56.761 56.100 0.005 0.000 0.972 503 R CB -0.205 30.087 30.300 -0.014 0.000 0.869 503 R HN 0.229 nan 8.270 nan 0.000 0.437 504 L N 0.878 122.117 121.223 0.027 0.000 2.043 504 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 504 L C 2.178 179.075 176.870 0.045 0.000 1.075 504 L CA 2.310 57.172 54.840 0.036 0.000 0.752 504 L CB -0.574 41.514 42.059 0.049 0.000 0.891 504 L HN 0.251 nan 8.230 nan 0.000 0.432 505 A N -1.202 121.652 122.820 0.057 0.000 1.930 505 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 505 A C 2.186 179.799 177.584 0.049 0.000 1.175 505 A CA 1.602 53.671 52.037 0.053 0.000 0.627 505 A CB -0.522 18.514 19.000 0.060 0.000 0.815 505 A HN 0.655 nan 8.150 nan 0.000 0.443 506 Q N -0.267 119.561 119.800 0.047 0.000 2.079 506 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 506 Q C 2.035 178.075 176.000 0.067 0.000 0.974 506 Q CA 1.309 57.142 55.803 0.050 0.000 0.840 506 Q CB -0.326 28.438 28.738 0.043 0.000 0.898 506 Q HN 0.661 nan 8.270 nan 0.000 0.430 507 L N 0.158 121.415 121.223 0.057 0.000 1.989 507 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 507 L C 2.278 179.197 176.870 0.081 0.000 1.071 507 L CA 1.235 56.113 54.840 0.063 0.000 0.749 507 L CB -0.505 41.567 42.059 0.022 0.000 0.890 507 L HN 0.293 nan 8.230 nan 0.000 0.431 508 L N -0.690 120.570 121.223 0.061 0.000 2.093 508 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 508 L C 2.514 179.427 176.870 0.071 0.000 1.085 508 L CA 0.930 55.807 54.840 0.063 0.000 0.755 508 L CB -0.415 41.675 42.059 0.050 0.000 0.904 508 L HN 0.294 nan 8.230 nan 0.000 0.435 509 L N -0.360 120.902 121.223 0.066 0.000 2.131 509 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 509 L C 2.488 179.409 176.870 0.085 0.000 1.092 509 L CA 1.193 56.070 54.840 0.061 0.000 0.759 509 L CB -0.370 41.715 42.059 0.043 0.000 0.903 509 L HN 0.216 nan 8.230 nan 0.000 0.435 510 I N -0.138 120.500 120.570 0.113 0.000 2.248 510 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 510 I C 2.365 178.578 176.117 0.161 0.000 1.107 510 I CA 1.279 62.674 61.300 0.159 0.000 1.373 510 I CB -0.232 37.914 38.000 0.243 0.000 1.055 510 I HN 0.240 nan 8.210 nan 0.000 0.418 511 L N -0.375 120.926 121.223 0.129 0.000 2.127 511 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 511 L C 2.577 179.498 176.870 0.087 0.000 1.089 511 L CA 1.156 56.056 54.840 0.101 0.000 0.757 511 L CB -0.739 41.368 42.059 0.081 0.000 0.899 511 L HN 0.235 nan 8.230 nan 0.000 0.434 512 S N -1.288 114.467 115.700 0.092 0.000 2.382 512 S HA -0.224 4.246 4.470 -0.000 0.000 0.228 512 S C 1.911 176.584 174.600 0.121 0.000 1.027 512 S CA 1.209 59.461 58.200 0.086 0.000 0.991 512 S CB -0.337 62.904 63.200 0.067 0.000 0.823 512 S HN 0.511 nan 8.310 nan 0.000 0.469 513 H N 1.486 120.572 119.070 0.027 0.000 2.389 513 H HA 0.124 4.680 4.556 -0.000 0.000 0.299 513 H C 1.786 177.146 175.328 0.053 0.000 1.081 513 H CA 1.399 57.462 56.048 0.025 0.000 1.345 513 H CB -0.376 29.378 29.762 -0.013 0.000 1.393 513 H HN 0.348 nan 8.280 nan 0.000 0.520 514 I N -0.334 120.214 120.570 -0.038 0.000 2.179 514 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 514 I C 2.616 178.674 176.117 -0.098 0.000 1.088 514 I CA 1.224 62.460 61.300 -0.106 0.000 1.357 514 I CB -0.260 37.727 38.000 -0.023 0.000 1.051 514 I HN 0.156 nan 8.210 nan 0.000 0.409 515 R N 0.660 121.142 120.500 -0.030 0.000 2.096 515 R HA -0.278 4.062 4.340 -0.000 0.000 0.240 515 R C 2.335 178.606 176.300 -0.048 0.000 1.139 515 R CA 2.079 58.162 56.100 -0.028 0.000 0.952 515 R CB -0.896 29.414 30.300 0.017 0.000 0.854 515 R HN 0.428 nan 8.270 nan 0.000 0.436 516 H N -0.442 118.562 119.070 -0.111 0.000 2.265 516 H HA -0.126 4.429 4.556 -0.000 0.000 0.295 516 H C 1.933 177.160 175.328 -0.168 0.000 1.084 516 H CA 2.831 58.808 56.048 -0.117 0.000 1.261 516 H CB -0.195 29.519 29.762 -0.080 0.000 1.360 516 H HN 0.180 nan 8.280 nan 0.000 0.487 517 M N -0.745 118.722 119.600 -0.222 0.000 2.106 517 M HA -0.245 4.235 4.480 -0.000 0.000 0.259 517 M C 2.679 178.841 176.300 -0.230 0.000 1.068 517 M CA 1.856 57.003 55.300 -0.254 0.000 1.100 517 M CB -0.466 31.957 32.600 -0.295 0.000 1.351 517 M HN 0.343 nan 8.290 nan 0.000 0.404 518 S N 0.822 116.392 115.700 -0.216 0.000 2.353 518 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 518 S C 1.679 176.153 174.600 -0.210 0.000 1.035 518 S CA 1.808 59.873 58.200 -0.226 0.000 1.025 518 S CB -0.362 62.704 63.200 -0.223 0.000 0.902 518 S HN 0.455 nan 8.310 nan 0.000 0.440 519 N N 1.407 119.986 118.700 -0.203 0.000 2.061 519 N HA -0.089 4.651 4.740 -0.000 0.000 0.193 519 N C 1.697 177.083 175.510 -0.206 0.000 1.030 519 N CA 1.141 54.073 53.050 -0.197 0.000 0.856 519 N CB -0.477 37.900 38.487 -0.184 0.000 1.023 519 N HN 0.322 nan 8.380 nan 0.000 0.424 520 K N 0.835 121.076 120.400 -0.265 0.000 2.032 520 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 520 K C 2.094 178.641 176.600 -0.088 0.000 1.048 520 K CA 1.174 57.348 56.287 -0.188 0.000 0.927 520 K CB -1.187 31.189 32.500 -0.206 0.000 0.712 520 K HN 0.298 nan 8.250 nan 0.000 0.441 521 G N 1.503 110.240 108.800 -0.104 0.000 2.514 521 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 521 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 521 G C 1.523 176.437 174.900 0.024 0.000 1.198 521 G CA 1.300 46.375 45.100 -0.041 0.000 0.780 521 G HN 0.146 nan 8.290 nan 0.000 0.565 522 M N 0.473 120.044 119.600 -0.048 0.000 2.080 522 M HA -0.069 4.411 4.480 -0.000 0.000 0.260 522 M C 2.270 178.514 176.300 -0.094 0.000 1.068 522 M CA 1.518 56.793 55.300 -0.041 0.000 1.109 522 M CB -1.355 31.156 32.600 -0.148 0.000 1.342 522 M HN 0.487 nan 8.290 nan 0.000 0.405 523 E N -0.413 119.714 120.200 -0.121 0.000 2.086 523 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 523 E C 2.184 178.821 176.600 0.061 0.000 1.012 523 E CA 1.572 57.924 56.400 -0.080 0.000 0.812 523 E CB -0.265 29.399 29.700 -0.061 0.000 0.743 523 E HN 0.551 nan 8.360 nan 0.000 0.453 524 H N 0.404 119.480 119.070 0.010 0.000 2.389 524 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 524 H C 2.263 177.657 175.328 0.110 0.000 1.081 524 H CA 1.345 57.424 56.048 0.052 0.000 1.345 524 H CB 0.020 29.802 29.762 0.034 0.000 1.393 524 H HN 0.219 nan 8.280 nan 0.000 0.520 525 L N -0.332 120.997 121.223 0.177 0.000 2.017 525 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 525 L C 2.504 179.499 176.870 0.207 0.000 1.073 525 L CA 1.469 56.424 54.840 0.192 0.000 0.745 525 L CB -0.920 41.333 42.059 0.323 0.000 0.894 525 L HN 0.310 nan 8.230 nan 0.000 0.432 526 Y N -0.032 120.267 120.300 -0.001 0.000 2.274 526 Y HA -0.245 4.305 4.550 0.000 0.000 0.290 526 Y C 2.944 178.822 175.900 -0.037 0.000 1.145 526 Y CA 1.001 59.099 58.100 -0.004 0.000 1.203 526 Y CB -0.121 38.349 38.460 0.016 0.000 0.984 526 Y HN 0.320 nan 8.280 nan 0.000 0.533 527 S N -1.104 114.649 115.700 0.089 0.000 2.558 527 S HA -0.011 4.459 4.470 -0.000 0.000 0.217 527 S C 1.427 175.975 174.600 -0.086 0.000 0.975 527 S CA 0.155 58.355 58.200 0.000 0.000 0.912 527 S CB -0.045 63.155 63.200 -0.001 0.000 0.776 527 S HN 0.228 nan 8.310 nan 0.000 0.526 528 M N 1.180 120.694 119.600 -0.143 0.000 2.495 528 M HA 0.346 4.826 4.480 -0.000 0.000 0.237 528 M C 0.950 177.209 176.300 -0.069 0.000 1.131 528 M CA 0.387 55.597 55.300 -0.150 0.000 1.032 528 M CB -1.140 31.331 32.600 -0.216 0.000 1.513 528 M HN 0.581 nan 8.290 nan 0.000 0.488 529 K N -0.861 119.508 120.400 -0.051 0.000 3.209 529 K HA -0.211 4.109 4.320 -0.000 0.000 0.289 529 K C -0.182 176.384 176.600 -0.056 0.000 1.191 529 K CA 0.662 56.917 56.287 -0.053 0.000 0.851 529 K CB -1.638 30.838 32.500 -0.041 0.000 1.242 529 K HN 0.438 nan 8.250 nan 0.000 0.480 530 C N 1.265 120.540 119.300 -0.041 0.000 2.525 530 C HA 0.171 4.631 4.460 -0.000 0.000 0.313 530 C C 1.524 176.502 174.990 -0.019 0.000 1.311 530 C CA -0.254 58.757 59.018 -0.013 0.000 1.725 530 C CB -0.579 27.177 27.740 0.027 0.000 1.926 530 C HN 0.417 nan 8.230 nan 0.000 0.595 531 K N 2.161 122.482 120.400 -0.131 0.000 2.242 531 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 531 K C 1.498 178.039 176.600 -0.099 0.000 1.045 531 K CA 1.616 57.745 56.287 -0.262 0.000 0.930 531 K CB -0.305 31.897 32.500 -0.497 0.000 0.726 531 K HN 0.726 nan 8.250 nan 0.000 0.462 532 N N 1.058 119.719 118.700 -0.065 0.000 2.453 532 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 532 N C 1.486 176.982 175.510 -0.024 0.000 1.041 532 N CA 1.037 54.061 53.050 -0.043 0.000 0.900 532 N CB -0.202 38.262 38.487 -0.038 0.000 0.961 532 N HN 0.029 nan 8.380 nan 0.000 0.443 533 V N 1.222 121.144 119.914 0.013 0.000 3.380 533 V HA 0.002 4.122 4.120 -0.000 0.000 0.268 533 V C 1.082 177.143 176.094 -0.055 0.000 1.168 533 V CA 0.326 62.635 62.300 0.016 0.000 1.156 533 V CB -0.422 31.459 31.823 0.097 0.000 0.785 533 V HN 0.027 nan 8.190 nan 0.000 0.487 534 V N 2.267 122.163 119.914 -0.031 0.000 2.637 534 V HA 0.187 4.307 4.120 -0.000 0.000 0.296 534 V C -2.006 173.898 176.094 -0.318 0.000 1.046 534 V CA -1.371 60.844 62.300 -0.142 0.000 1.066 534 V CB 0.695 32.593 31.823 0.125 0.000 0.968 534 V HN 0.344 nan 8.190 nan 0.000 0.483 535 P HA 0.228 nan 4.420 nan 0.000 0.282 535 P C -0.269 176.896 177.300 -0.225 0.000 1.262 535 P CA -0.141 62.704 63.100 -0.425 0.000 0.773 535 P CB 0.673 32.026 31.700 -0.579 0.000 0.879 536 S N 2.817 118.455 115.700 -0.103 0.000 2.632 536 S HA 0.128 4.598 4.470 -0.000 0.000 0.267 536 S C 1.076 175.702 174.600 0.042 0.000 1.276 536 S CA -0.385 57.818 58.200 0.004 0.000 0.998 536 S CB 0.251 63.468 63.200 0.027 0.000 0.953 536 S HN 0.464 nan 8.310 nan 0.000 0.547 537 Y N 1.284 121.584 120.300 -0.001 0.000 2.102 537 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 537 Y C 1.866 177.767 175.900 0.002 0.000 1.178 537 Y CA 2.615 60.722 58.100 0.012 0.000 1.146 537 Y CB -0.457 38.024 38.460 0.035 0.000 0.968 537 Y HN 0.749 nan 8.280 nan 0.000 0.504 538 D N -0.020 120.464 120.400 0.139 0.000 2.097 538 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 538 D C 2.227 178.500 176.300 -0.044 0.000 0.984 538 D CA 1.278 55.303 54.000 0.042 0.000 0.826 538 D CB -0.637 40.222 40.800 0.099 0.000 0.973 538 D HN 0.361 nan 8.370 nan 0.000 0.460 539 L N 1.360 122.562 121.223 -0.036 0.000 2.010 539 L HA -0.223 4.117 4.340 -0.000 0.000 0.219 539 L C 2.255 179.072 176.870 -0.089 0.000 1.077 539 L CA 1.589 56.391 54.840 -0.063 0.000 0.773 539 L CB -0.950 41.062 42.059 -0.078 0.000 0.892 539 L HN 0.034 nan 8.230 nan 0.000 0.436 540 L N -1.771 119.379 121.223 -0.121 0.000 2.093 540 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 540 L C 2.404 179.185 176.870 -0.148 0.000 1.085 540 L CA 0.835 55.598 54.840 -0.128 0.000 0.755 540 L CB -0.560 41.417 42.059 -0.136 0.000 0.904 540 L HN 0.356 nan 8.230 nan 0.000 0.435 541 L N 0.056 121.140 121.223 -0.232 0.000 2.131 541 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 541 L C 2.430 179.236 176.870 -0.107 0.000 1.092 541 L CA 1.715 56.425 54.840 -0.217 0.000 0.759 541 L CB -0.495 41.392 42.059 -0.287 0.000 0.903 541 L HN 0.318 nan 8.230 nan 0.000 0.435 542 E N -1.172 118.980 120.200 -0.081 0.000 2.072 542 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 542 E C 2.172 178.748 176.600 -0.041 0.000 0.982 542 E CA 1.303 57.674 56.400 -0.048 0.000 0.803 542 E CB -0.416 29.262 29.700 -0.036 0.000 0.755 542 E HN 0.505 nan 8.360 nan 0.000 0.453 543 M N 0.851 120.424 119.600 -0.045 0.000 2.117 543 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 543 M C 2.395 178.684 176.300 -0.019 0.000 1.065 543 M CA 1.332 56.613 55.300 -0.031 0.000 1.114 543 M CB -0.301 32.280 32.600 -0.032 0.000 1.361 543 M HN 0.101 nan 8.290 nan 0.000 0.408 544 L N 0.097 121.308 121.223 -0.021 0.000 2.017 544 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 544 L C 1.956 178.821 176.870 -0.008 0.000 1.073 544 L CA 1.209 56.049 54.840 0.000 0.000 0.745 544 L CB -0.680 41.376 42.059 -0.005 0.000 0.894 544 L HN 0.255 nan 8.230 nan 0.000 0.432 545 D N -0.021 120.365 120.400 -0.023 0.000 2.178 545 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 545 D C 2.088 178.380 176.300 -0.014 0.000 0.980 545 D CA 1.173 55.161 54.000 -0.020 0.000 0.842 545 D CB -0.228 40.557 40.800 -0.026 0.000 0.948 545 D HN 0.347 nan 8.370 nan 0.000 0.472 546 A N 1.007 123.819 122.820 -0.014 0.000 1.885 546 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 546 A C 1.661 179.241 177.584 -0.006 0.000 1.255 546 A CA 2.463 54.494 52.037 -0.011 0.000 0.692 546 A CB -1.736 17.256 19.000 -0.013 0.000 0.842 546 A HN 0.506 nan 8.150 nan 0.000 0.465 547 H N 0.000 119.068 119.070 -0.003 0.000 2.539 547 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 547 H CA 0.000 56.049 56.048 0.001 0.000 1.023 547 H CB 0.000 29.765 29.762 0.005 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496