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 2y8f_1_D DATA FIRST_RESID 317 DATA SEQUENCE GAMKVEVITG EEAESNVLQM QCKLFVFDKT SQSWVERGRG LLRLNDMAXX DATA SEQUENCE XXXTLQSRLV MRTQGSLRLI LNTKLWAQMQ IDKASEKSIR ITAMDTEDQG DATA SEQUENCE VKVFLISASS KDTGQLYAAL HHRILALRSR VEQEQEAK 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 317 G HA2 0.000 nan 3.960 nan 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 317 G C 0.000 174.900 174.900 -0.001 0.000 0.946 317 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 318 A N 0.624 123.444 122.820 -0.000 0.000 2.498 318 A HA 0.560 4.879 4.320 -0.000 0.000 0.239 318 A C 1.200 178.784 177.584 -0.001 0.000 1.068 318 A CA 0.521 52.558 52.037 -0.001 0.000 0.766 318 A CB 0.231 19.230 19.000 -0.000 0.000 1.003 318 A HN 0.423 nan 8.150 nan 0.000 0.497 319 M N 0.768 120.368 119.600 -0.001 0.000 2.514 319 M HA 0.130 4.610 4.480 -0.000 0.000 0.258 319 M C 0.615 176.915 176.300 -0.001 0.000 1.159 319 M CA 1.170 56.470 55.300 -0.001 0.000 1.116 319 M CB -0.842 31.758 32.600 -0.001 0.000 1.333 319 M HN 0.861 nan 8.290 nan 0.000 0.487 320 K N -0.757 119.642 120.400 -0.001 0.000 2.578 320 K HA 0.407 4.726 4.320 -0.000 0.000 0.287 320 K C 0.557 177.157 176.600 -0.000 0.000 1.010 320 K CA -0.507 55.780 56.287 -0.001 0.000 0.889 320 K CB 1.876 34.376 32.500 -0.001 0.000 1.514 320 K HN -0.177 nan 8.250 nan 0.000 0.424 321 V N -1.470 118.444 119.914 -0.000 0.000 2.453 321 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 321 V C 1.968 178.061 176.094 -0.000 0.000 1.048 321 V CA 1.503 63.803 62.300 -0.000 0.000 1.049 321 V CB -0.993 30.830 31.823 -0.000 0.000 0.672 321 V HN 0.891 nan 8.190 nan 0.000 0.457 322 E N 1.401 121.601 120.200 -0.000 0.000 2.209 322 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 322 E C 2.226 178.826 176.600 -0.000 0.000 0.993 322 E CA 1.625 58.025 56.400 -0.000 0.000 0.819 322 E CB -1.001 28.699 29.700 -0.000 0.000 0.745 322 E HN 0.562 nan 8.360 nan 0.000 0.477 323 V N 1.355 121.269 119.914 -0.000 0.000 2.809 323 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 323 V C 2.256 178.350 176.094 -0.000 0.000 1.080 323 V CA 1.103 63.403 62.300 -0.000 0.000 1.102 323 V CB -0.422 31.400 31.823 -0.001 0.000 0.705 323 V HN 0.205 nan 8.190 nan 0.000 0.475 324 I N 0.453 121.023 120.570 -0.000 0.000 2.429 324 I HA -0.096 4.073 4.170 -0.000 0.000 0.247 324 I C 2.589 178.706 176.117 -0.000 0.000 1.099 324 I CA 1.679 62.978 61.300 -0.000 0.000 1.422 324 I CB -0.511 37.489 38.000 -0.000 0.000 1.112 324 I HN 0.430 nan 8.210 nan 0.000 0.430 325 T N -1.971 112.583 114.554 0.000 0.000 3.054 325 T HA 0.174 4.523 4.350 -0.000 0.000 0.259 325 T C 1.685 176.385 174.700 0.000 0.000 1.092 325 T CA 0.640 62.740 62.100 0.000 0.000 1.121 325 T CB 0.203 69.071 68.868 0.000 0.000 0.912 325 T HN 0.502 nan 8.240 nan 0.000 0.489 326 G N 2.559 111.359 108.800 0.000 0.000 2.153 326 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 326 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 326 G C -0.118 174.782 174.900 0.001 0.000 0.994 326 G CA 0.347 45.447 45.100 0.000 0.000 0.698 326 G HN 1.076 nan 8.290 nan 0.000 0.521 327 E N -0.079 120.121 120.200 0.001 0.000 2.422 327 E HA 0.517 4.867 4.350 -0.000 0.000 0.260 327 E C 0.441 177.041 176.600 0.001 0.000 1.108 327 E CA -0.008 56.393 56.400 0.001 0.000 0.943 327 E CB 0.325 30.025 29.700 0.001 0.000 0.961 327 E HN 0.827 nan 8.360 nan 0.000 0.443 328 E N 0.620 120.820 120.200 0.001 0.000 2.415 328 E HA 0.403 4.753 4.350 -0.000 0.000 0.263 328 E C -0.384 176.217 176.600 0.002 0.000 0.995 328 E CA 0.195 56.596 56.400 0.002 0.000 0.915 328 E CB 0.744 30.445 29.700 0.002 0.000 0.951 328 E HN 0.760 nan 8.360 nan 0.000 0.449 329 A N 2.626 125.447 122.820 0.002 0.000 2.427 329 A HA 0.577 4.897 4.320 -0.000 0.000 0.298 329 A C -0.121 177.464 177.584 0.002 0.000 1.036 329 A CA -0.263 51.775 52.037 0.001 0.000 0.701 329 A CB 0.964 19.964 19.000 0.001 0.000 1.250 329 A HN 0.904 nan 8.150 nan 0.000 0.412 330 E N 1.351 121.552 120.200 0.002 0.000 2.373 330 E HA 0.428 4.778 4.350 -0.000 0.000 0.267 330 E C -0.008 176.593 176.600 0.001 0.000 1.032 330 E CA 0.116 56.517 56.400 0.002 0.000 0.889 330 E CB 0.787 30.488 29.700 0.002 0.000 0.984 330 E HN 0.650 nan 8.360 nan 0.000 0.425 331 S N 3.174 118.875 115.700 0.001 0.000 2.454 331 S HA 0.190 4.660 4.470 -0.000 0.000 0.306 331 S C -0.190 174.409 174.600 -0.002 0.000 1.100 331 S CA -1.050 57.149 58.200 -0.001 0.000 1.087 331 S CB 1.123 64.322 63.200 -0.002 0.000 1.019 331 S HN 0.682 nan 8.310 nan 0.000 0.480 332 N N 2.400 121.098 118.700 -0.003 0.000 2.452 332 N HA 0.107 4.847 4.740 -0.000 0.000 0.266 332 N C 0.848 176.354 175.510 -0.006 0.000 1.175 332 N CA -0.094 52.954 53.050 -0.004 0.000 0.945 332 N CB 1.010 39.494 38.487 -0.005 0.000 1.063 332 N HN 0.724 nan 8.380 nan 0.000 0.472 333 V N 2.300 122.210 119.914 -0.007 0.000 3.605 333 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 333 V C 0.301 176.388 176.094 -0.012 0.000 1.386 333 V CA 0.008 62.302 62.300 -0.011 0.000 1.053 333 V CB -0.080 31.734 31.823 -0.014 0.000 0.857 333 V HN 0.541 nan 8.190 nan 0.000 0.436 334 L N 0.812 122.030 121.223 -0.008 0.000 2.565 334 L HA 0.610 4.949 4.340 -0.000 0.000 0.261 334 L C -1.494 175.373 176.870 -0.005 0.000 0.932 334 L CA -0.203 54.633 54.840 -0.007 0.000 0.878 334 L CB 2.203 44.259 42.059 -0.005 0.000 1.333 334 L HN 0.299 nan 8.230 nan 0.000 0.409 335 Q N 5.314 125.112 119.800 -0.004 0.000 2.372 335 Q HA 0.811 5.151 4.340 -0.000 0.000 0.273 335 Q C -1.608 174.391 176.000 -0.002 0.000 1.078 335 Q CA -0.797 55.004 55.803 -0.003 0.000 0.806 335 Q CB 2.403 31.138 28.738 -0.004 0.000 1.332 335 Q HN 0.709 nan 8.270 nan 0.000 0.435 336 M N 0.748 120.347 119.600 -0.001 0.000 2.414 336 M HA 0.427 4.907 4.480 -0.000 0.000 0.287 336 M C -1.418 174.882 176.300 -0.000 0.000 1.181 336 M CA -1.132 54.168 55.300 0.001 0.000 0.933 336 M CB 2.033 34.636 32.600 0.005 0.000 1.732 336 M HN 0.325 nan 8.290 nan 0.000 0.486 337 Q N 2.285 122.085 119.800 0.000 0.000 2.337 337 Q HA 0.521 4.861 4.340 -0.000 0.000 0.270 337 Q C -0.205 175.796 176.000 0.002 0.000 1.002 337 Q CA 0.273 56.075 55.803 -0.001 0.000 0.888 337 Q CB 1.504 30.242 28.738 -0.000 0.000 1.222 337 Q HN 0.996 nan 8.270 nan 0.000 0.400 338 C N 0.181 119.479 119.300 -0.003 0.000 3.259 338 C HA 0.685 5.145 4.460 -0.000 0.000 0.344 338 C C -1.188 173.791 174.990 -0.018 0.000 1.401 338 C CA -1.114 57.905 59.018 0.002 0.000 1.219 338 C CB 1.601 29.346 27.740 0.010 0.000 1.521 338 C HN 0.877 nan 8.230 nan 0.000 0.455 339 K N 0.555 120.945 120.400 -0.017 0.000 2.345 339 K HA 0.771 5.090 4.320 -0.000 0.000 0.255 339 K C -1.696 174.816 176.600 -0.148 0.000 0.934 339 K CA -0.538 55.680 56.287 -0.114 0.000 0.801 339 K CB 1.625 34.073 32.500 -0.087 0.000 1.137 339 K HN 0.757 nan 8.250 nan 0.000 0.424 340 L N 5.161 126.234 121.223 -0.250 0.000 2.296 340 L HA 0.543 4.883 4.340 -0.000 0.000 0.286 340 L C -1.697 175.028 176.870 -0.242 0.000 1.023 340 L CA -0.052 54.727 54.840 -0.102 0.000 0.812 340 L CB 0.584 42.651 42.059 0.014 0.000 1.223 340 L HN 0.540 nan 8.230 nan 0.000 0.421 341 F N 3.823 123.886 119.950 0.187 0.000 2.556 341 F HA 0.768 5.295 4.527 0.001 0.000 0.327 341 F C -0.160 175.886 175.800 0.410 0.000 1.059 341 F CA -0.810 57.352 58.000 0.270 0.000 0.953 341 F CB 2.096 41.236 39.000 0.234 0.000 1.227 341 F HN 0.101 nan 8.300 nan 0.000 0.478 342 V N 1.805 122.061 119.914 0.570 0.000 2.735 342 V HA 0.281 4.401 4.120 -0.000 0.000 0.310 342 V C -0.990 175.251 176.094 0.245 0.000 1.061 342 V CA -1.032 61.441 62.300 0.289 0.000 0.913 342 V CB 2.092 33.882 31.823 -0.055 0.000 1.005 342 V HN 0.554 nan 8.190 nan 0.000 0.428 343 F N 3.437 123.242 119.950 -0.241 0.000 2.472 343 F HA 0.392 4.920 4.527 0.001 0.000 0.364 343 F C 0.277 175.858 175.800 -0.365 0.000 1.090 343 F CA -0.318 57.260 58.000 -0.703 0.000 1.188 343 F CB 0.641 39.035 39.000 -1.010 0.000 1.105 343 F HN 0.633 nan 8.300 nan 0.000 0.536 344 D N 5.659 125.496 120.400 -0.938 0.000 2.359 344 D HA 0.130 4.770 4.640 -0.000 0.000 0.230 344 D C 0.974 176.728 176.300 -0.911 0.000 1.118 344 D CA -0.239 53.362 54.000 -0.665 0.000 0.844 344 D CB 1.113 41.676 40.800 -0.395 0.000 1.059 344 D HN 0.659 nan 8.370 nan 0.000 0.493 345 K N 2.036 122.108 120.400 -0.547 0.000 2.032 345 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 345 K C 1.291 177.733 176.600 -0.262 0.000 1.048 345 K CA 1.502 57.588 56.287 -0.335 0.000 0.927 345 K CB 0.064 32.505 32.500 -0.098 0.000 0.712 345 K HN 0.446 nan 8.250 nan 0.000 0.441 346 T N 0.442 114.869 114.554 -0.211 0.000 2.635 346 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 346 T C 1.900 176.507 174.700 -0.156 0.000 1.040 346 T CA 2.048 64.061 62.100 -0.145 0.000 1.156 346 T CB -0.300 68.500 68.868 -0.114 0.000 0.863 346 T HN 0.498 nan 8.240 nan 0.000 0.430 347 S N 0.096 115.668 115.700 -0.213 0.000 2.524 347 S HA 0.047 4.516 4.470 -0.000 0.000 0.216 347 S C 0.676 175.142 174.600 -0.224 0.000 0.987 347 S CA -0.024 58.067 58.200 -0.181 0.000 0.909 347 S CB -0.104 63.002 63.200 -0.158 0.000 0.781 347 S HN 0.366 nan 8.310 nan 0.000 0.521 348 Q N 1.031 120.606 119.800 -0.374 0.000 2.475 348 Q HA -0.149 4.191 4.340 -0.000 0.000 0.280 348 Q C -0.144 175.649 176.000 -0.344 0.000 1.234 348 Q CA 1.137 56.719 55.803 -0.367 0.000 0.873 348 Q CB -2.591 26.107 28.738 -0.068 0.000 1.256 348 Q HN 0.954 nan 8.270 nan 0.000 0.475 349 S N -2.549 112.812 115.700 -0.566 0.000 2.651 349 S HA 0.721 5.191 4.470 -0.000 0.000 0.279 349 S C -0.828 173.545 174.600 -0.378 0.000 1.148 349 S CA -1.056 56.965 58.200 -0.299 0.000 0.837 349 S CB 1.343 64.479 63.200 -0.106 0.000 1.138 349 S HN 0.271 nan 8.310 nan 0.000 0.478 350 W N 1.220 122.522 121.300 0.003 0.000 2.335 350 W HA 0.569 5.227 4.660 -0.003 0.000 0.306 350 W C -0.646 175.961 176.519 0.147 0.000 1.216 350 W CA -0.561 56.824 57.345 0.067 0.000 1.237 350 W CB 1.128 30.551 29.460 -0.061 0.000 1.243 350 W HN 0.471 nan 8.180 nan 0.000 0.493 351 V N 3.620 123.776 119.914 0.402 0.000 2.370 351 V HA 0.112 4.232 4.120 -0.000 0.000 0.283 351 V C 0.193 176.518 176.094 0.385 0.000 1.023 351 V CA -1.307 61.181 62.300 0.313 0.000 0.857 351 V CB 1.188 33.079 31.823 0.114 0.000 0.985 351 V HN 0.499 nan 8.190 nan 0.000 0.443 352 E N 4.790 125.172 120.200 0.304 0.000 2.351 352 E HA 0.099 4.449 4.350 -0.000 0.000 0.266 352 E C 0.919 177.478 176.600 -0.069 0.000 1.031 352 E CA -0.144 56.178 56.400 -0.130 0.000 0.911 352 E CB 0.536 30.097 29.700 -0.231 0.000 0.986 352 E HN 0.504 nan 8.360 nan 0.000 0.446 353 R N 2.803 123.253 120.500 -0.084 0.000 2.127 353 R HA 0.130 4.470 4.340 -0.000 0.000 0.217 353 R C 0.651 176.926 176.300 -0.041 0.000 1.074 353 R CA 0.908 57.007 56.100 -0.002 0.000 0.991 353 R CB 0.456 30.808 30.300 0.086 0.000 0.895 353 R HN 0.713 nan 8.270 nan 0.000 0.450 354 G N -0.376 108.357 108.800 -0.112 0.000 2.317 354 G HA2 0.233 4.193 3.960 -0.000 0.000 0.293 354 G HA3 0.233 4.193 3.960 -0.000 0.000 0.293 354 G C -1.746 173.079 174.900 -0.125 0.000 1.287 354 G CA -0.855 44.190 45.100 -0.091 0.000 0.850 354 G HN 0.120 nan 8.290 nan 0.000 0.515 355 R N -0.585 119.868 120.500 -0.079 0.000 2.566 355 R HA 0.669 5.009 4.340 -0.000 0.000 0.271 355 R C -0.009 176.268 176.300 -0.039 0.000 1.071 355 R CA 0.440 56.499 56.100 -0.069 0.000 0.915 355 R CB 1.511 31.771 30.300 -0.065 0.000 1.228 355 R HN 2.296 nan 8.270 nan 0.000 0.449 356 G N 2.426 111.207 108.800 -0.031 0.000 2.404 356 G HA2 0.129 4.088 3.960 -0.000 0.000 0.253 356 G HA3 0.129 4.088 3.960 -0.000 0.000 0.253 356 G C -1.793 173.098 174.900 -0.016 0.000 1.253 356 G CA -0.936 44.152 45.100 -0.020 0.000 0.917 356 G HN 0.411 nan 8.290 nan 0.000 0.480 357 L N 1.249 122.464 121.223 -0.013 0.000 2.261 357 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 357 L C -0.147 176.715 176.870 -0.013 0.000 1.059 357 L CA -0.644 54.190 54.840 -0.011 0.000 0.816 357 L CB 1.244 43.298 42.059 -0.009 0.000 1.191 357 L HN 0.494 nan 8.230 nan 0.000 0.431 358 L N 5.411 126.627 121.223 -0.011 0.000 2.305 358 L HA 0.400 4.739 4.340 -0.000 0.000 0.281 358 L C -0.262 176.602 176.870 -0.010 0.000 1.085 358 L CA 0.270 55.102 54.840 -0.014 0.000 0.813 358 L CB 0.663 42.716 42.059 -0.010 0.000 1.157 358 L HN 0.489 nan 8.230 nan 0.000 0.436 359 R N 4.732 125.224 120.500 -0.013 0.000 2.534 359 R HA 0.581 4.921 4.340 -0.000 0.000 0.301 359 R C -1.473 174.821 176.300 -0.010 0.000 0.961 359 R CA -0.984 55.111 56.100 -0.010 0.000 0.871 359 R CB 1.812 32.107 30.300 -0.009 0.000 1.170 359 R HN 0.538 nan 8.270 nan 0.000 0.446 360 L N 3.193 124.413 121.223 -0.006 0.000 2.265 360 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 360 L C -1.167 175.701 176.870 -0.003 0.000 1.033 360 L CA -0.350 54.488 54.840 -0.004 0.000 0.814 360 L CB 0.930 42.988 42.059 -0.002 0.000 1.203 360 L HN 0.498 nan 8.230 nan 0.000 0.423 361 N N 3.462 122.161 118.700 -0.001 0.000 2.372 361 N HA 0.396 5.135 4.740 -0.000 0.000 0.291 361 N C -1.213 174.300 175.510 0.005 0.000 1.024 361 N CA -0.558 52.492 53.050 0.000 0.000 0.873 361 N CB 1.723 40.209 38.487 -0.000 0.000 1.206 361 N HN 0.520 nan 8.380 nan 0.000 0.486 362 D N 1.128 121.531 120.400 0.005 0.000 2.181 362 D HA 0.424 5.063 4.640 -0.000 0.000 0.248 362 D C -0.344 175.961 176.300 0.009 0.000 1.020 362 D CA -0.202 53.803 54.000 0.009 0.000 0.891 362 D CB 1.566 42.372 40.800 0.010 0.000 1.187 362 D HN 0.282 nan 8.370 nan 0.000 0.443 363 M N 1.647 121.254 119.600 0.011 0.000 2.267 363 M HA 0.558 5.038 4.480 -0.000 0.000 0.289 363 M C -0.847 175.459 176.300 0.011 0.000 1.043 363 M CA -0.081 55.224 55.300 0.010 0.000 0.928 363 M CB 1.274 33.879 32.600 0.009 0.000 1.613 363 M HN 0.616 nan 8.290 nan 0.000 0.450 371 L N 2.475 123.707 121.223 0.015 0.000 2.453 371 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 371 L C -0.307 176.576 176.870 0.021 0.000 1.182 371 L CA 0.969 55.820 54.840 0.019 0.000 0.858 371 L CB 0.549 42.624 42.059 0.026 0.000 1.120 371 L HN 0.376 nan 8.230 nan 0.000 0.474 372 Q N 3.298 123.111 119.800 0.022 0.000 2.413 372 Q HA 0.639 4.978 4.340 -0.000 0.000 0.276 372 Q C -1.198 174.818 176.000 0.025 0.000 1.099 372 Q CA -0.667 55.152 55.803 0.027 0.000 0.814 372 Q CB 2.206 30.960 28.738 0.027 0.000 1.379 372 Q HN 0.744 nan 8.270 nan 0.000 0.436 373 S N 0.897 116.615 115.700 0.030 0.000 2.549 373 S HA 0.812 5.282 4.470 -0.000 0.000 0.280 373 S C -0.797 173.820 174.600 0.027 0.000 1.109 373 S CA -0.984 57.230 58.200 0.024 0.000 0.905 373 S CB 2.298 65.511 63.200 0.022 0.000 1.081 373 S HN 0.624 nan 8.310 nan 0.000 0.477 374 R N 0.798 121.308 120.500 0.017 0.000 2.771 374 R HA 0.727 5.067 4.340 -0.000 0.000 0.274 374 R C -1.854 174.446 176.300 -0.001 0.000 0.987 374 R CA -0.961 55.148 56.100 0.014 0.000 0.908 374 R CB 0.821 31.127 30.300 0.011 0.000 1.213 374 R HN 0.491 nan 8.270 nan 0.000 0.468 375 L N 2.368 123.584 121.223 -0.011 0.000 2.282 375 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 375 L C -0.802 176.042 176.870 -0.042 0.000 1.033 375 L CA -1.085 53.738 54.840 -0.028 0.000 0.807 375 L CB 1.931 43.966 42.059 -0.041 0.000 1.209 375 L HN 0.405 nan 8.230 nan 0.000 0.423 376 V N 4.531 124.424 119.914 -0.035 0.000 2.638 376 V HA 0.568 4.687 4.120 -0.000 0.000 0.306 376 V C -0.367 175.706 176.094 -0.035 0.000 1.052 376 V CA -0.516 61.762 62.300 -0.035 0.000 0.885 376 V CB 2.045 33.855 31.823 -0.022 0.000 0.999 376 V HN 0.799 nan 8.190 nan 0.000 0.424 377 M N 4.711 124.288 119.600 -0.039 0.000 2.324 377 M HA 0.642 5.122 4.480 -0.000 0.000 0.288 377 M C -1.481 174.805 176.300 -0.024 0.000 1.097 377 M CA -0.434 54.847 55.300 -0.032 0.000 0.928 377 M CB 2.398 34.974 32.600 -0.040 0.000 1.648 377 M HN 0.664 nan 8.290 nan 0.000 0.460 378 R N 1.475 121.964 120.500 -0.018 0.000 2.740 378 R HA 0.555 4.894 4.340 -0.000 0.000 0.282 378 R C -0.530 175.761 176.300 -0.014 0.000 0.969 378 R CA -0.804 55.288 56.100 -0.013 0.000 0.918 378 R CB 2.229 32.524 30.300 -0.009 0.000 1.175 378 R HN 0.798 nan 8.270 nan 0.000 0.464 379 T N -0.438 114.109 114.554 -0.012 0.000 2.940 379 T HA 0.001 4.350 4.350 -0.000 0.000 0.309 379 T C 0.402 175.094 174.700 -0.012 0.000 1.056 379 T CA -0.713 61.378 62.100 -0.015 0.000 1.137 379 T CB 0.637 69.497 68.868 -0.012 0.000 0.976 379 T HN 0.566 nan 8.240 nan 0.000 0.547 380 Q N 2.002 121.793 119.800 -0.014 0.000 2.364 380 Q HA 0.410 4.750 4.340 -0.000 0.000 0.267 380 Q C 1.299 177.294 176.000 -0.007 0.000 0.999 380 Q CA -0.327 55.469 55.803 -0.010 0.000 0.886 380 Q CB 0.209 28.941 28.738 -0.010 0.000 1.243 380 Q HN 1.196 nan 8.270 nan 0.000 0.415 381 G N 2.543 111.340 108.800 -0.005 0.000 5.155 381 G HA2 -0.463 3.496 3.960 -0.000 0.000 0.239 381 G HA3 -0.463 3.496 3.960 -0.000 0.000 0.239 381 G C 1.087 175.985 174.900 -0.003 0.000 1.409 381 G CA 0.707 45.804 45.100 -0.004 0.000 0.927 381 G HN 1.135 nan 8.290 nan 0.000 0.710 382 S N 1.257 116.955 115.700 -0.003 0.000 2.489 382 S HA 0.379 4.849 4.470 -0.000 0.000 0.228 382 S C 1.493 176.092 174.600 -0.002 0.000 0.995 382 S CA 1.139 59.337 58.200 -0.002 0.000 0.934 382 S CB -0.143 63.056 63.200 -0.001 0.000 0.771 382 S HN 1.594 nan 8.310 nan 0.000 0.522 383 L N -0.041 121.180 121.223 -0.004 0.000 3.678 383 L HA -0.241 4.098 4.340 -0.000 0.000 0.425 383 L C 0.774 177.643 176.870 -0.002 0.000 1.240 383 L CA 0.205 55.043 54.840 -0.004 0.000 0.876 383 L CB -2.414 39.643 42.059 -0.003 0.000 1.766 383 L HN 0.666 nan 8.230 nan 0.000 0.917 384 R N 0.718 121.217 120.500 -0.001 0.000 2.390 384 R HA 0.573 4.913 4.340 -0.000 0.000 0.291 384 R C -0.292 176.010 176.300 0.002 0.000 1.070 384 R CA -0.402 55.699 56.100 0.002 0.000 1.014 384 R CB 0.851 31.154 30.300 0.005 0.000 1.007 384 R HN 0.252 nan 8.270 nan 0.000 0.466 385 L N 4.024 125.249 121.223 0.004 0.000 2.369 385 L HA 0.313 4.653 4.340 -0.000 0.000 0.279 385 L C 1.042 177.918 176.870 0.010 0.000 1.108 385 L CA 0.157 54.999 54.840 0.002 0.000 0.852 385 L CB 0.573 42.634 42.059 0.002 0.000 1.169 385 L HN 0.819 nan 8.230 nan 0.000 0.452 386 I N 2.362 122.935 120.570 0.005 0.000 4.288 386 I HA 0.370 4.540 4.170 -0.000 0.000 0.331 386 I C -0.515 175.601 176.117 -0.003 0.000 1.322 386 I CA -0.169 61.146 61.300 0.025 0.000 1.149 386 I CB 0.622 38.640 38.000 0.030 0.000 1.112 386 I HN 0.435 nan 8.210 nan 0.000 0.403 387 L N 2.019 123.208 121.223 -0.055 0.000 2.493 387 L HA 0.603 4.943 4.340 -0.000 0.000 0.265 387 L C -1.748 175.062 176.870 -0.100 0.000 0.954 387 L CA -0.279 54.474 54.840 -0.145 0.000 0.844 387 L CB 1.955 43.885 42.059 -0.215 0.000 1.302 387 L HN 0.176 nan 8.230 nan 0.000 0.405 388 N N 2.307 120.947 118.700 -0.100 0.000 2.732 388 N HA 0.403 5.143 4.740 -0.000 0.000 0.247 388 N C -1.856 173.627 175.510 -0.045 0.000 1.305 388 N CA -0.051 52.966 53.050 -0.055 0.000 0.762 388 N CB 1.208 39.680 38.487 -0.026 0.000 1.361 388 N HN 0.606 nan 8.380 nan 0.000 0.545 389 T N 0.913 115.438 114.554 -0.047 0.000 2.912 389 T HA 0.448 4.797 4.350 -0.000 0.000 0.299 389 T C -1.222 173.496 174.700 0.030 0.000 1.052 389 T CA -0.614 61.481 62.100 -0.007 0.000 0.996 389 T CB 1.065 69.918 68.868 -0.024 0.000 1.070 389 T HN 0.373 nan 8.240 nan 0.000 0.465 390 K N 4.702 125.144 120.400 0.070 0.000 2.156 390 K HA 0.564 4.884 4.320 -0.000 0.000 0.271 390 K C -0.202 176.507 176.600 0.181 0.000 0.995 390 K CA -0.733 55.609 56.287 0.091 0.000 0.890 390 K CB 0.625 33.166 32.500 0.070 0.000 1.073 390 K HN 0.566 nan 8.250 nan 0.000 0.454 391 L N 5.212 126.516 121.223 0.135 0.000 2.456 391 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 391 L C -0.084 176.933 176.870 0.244 0.000 1.189 391 L CA -0.294 54.625 54.840 0.132 0.000 0.846 391 L CB 0.141 42.220 42.059 0.034 0.000 1.111 391 L HN 0.682 nan 8.230 nan 0.000 0.475 392 W N 1.027 122.320 121.300 -0.013 0.000 3.083 392 W HA 0.584 5.244 4.660 -0.000 0.000 0.333 392 W C 0.104 176.609 176.519 -0.024 0.000 1.217 392 W CA -0.863 56.473 57.345 -0.015 0.000 1.170 392 W CB 1.210 30.667 29.460 -0.005 0.000 1.437 392 W HN 0.572 nan 8.180 nan 0.000 0.557 393 A N 1.581 124.456 122.820 0.091 0.000 1.892 393 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 393 A C 1.612 179.043 177.584 -0.256 0.000 1.188 393 A CA 2.338 54.333 52.037 -0.069 0.000 0.631 393 A CB -0.512 18.505 19.000 0.028 0.000 0.822 393 A HN 0.645 nan 8.150 nan 0.000 0.447 394 Q N -0.323 119.267 119.800 -0.349 0.000 2.204 394 Q HA 0.314 4.654 4.340 -0.000 0.000 0.209 394 Q C 0.581 175.987 176.000 -0.991 0.000 0.861 394 Q CA -0.065 55.471 55.803 -0.445 0.000 0.971 394 Q CB -0.132 28.581 28.738 -0.043 0.000 1.095 394 Q HN 0.900 nan 8.270 nan 0.000 0.486 395 M N -0.943 117.681 119.600 -1.627 0.000 2.240 395 M HA 0.106 4.586 4.480 -0.000 0.000 0.317 395 M C 0.194 176.162 176.300 -0.553 0.000 1.087 395 M CA 0.070 54.468 55.300 -1.502 0.000 1.176 395 M CB 0.627 32.382 32.600 -1.409 0.000 1.439 395 M HN -0.101 nan 8.290 nan 0.000 0.452 396 Q N 3.402 123.050 119.800 -0.253 0.000 2.288 396 Q HA 0.526 4.866 4.340 -0.000 0.000 0.258 396 Q C -1.644 174.335 176.000 -0.036 0.000 0.957 396 Q CA -0.112 55.642 55.803 -0.082 0.000 0.919 396 Q CB 0.987 29.739 28.738 0.023 0.000 1.185 396 Q HN 0.892 nan 8.270 nan 0.000 0.408 397 I N 4.240 124.803 120.570 -0.010 0.000 2.743 397 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 397 I C -2.190 173.994 176.117 0.112 0.000 1.343 397 I CA -0.384 60.949 61.300 0.054 0.000 1.038 397 I CB 2.209 40.224 38.000 0.025 0.000 1.311 397 I HN 0.769 nan 8.210 nan 0.000 0.426 398 D N 6.379 126.862 120.400 0.139 0.000 2.859 398 D HA 0.154 4.794 4.640 -0.000 0.000 0.223 398 D C -1.399 174.945 176.300 0.073 0.000 1.218 398 D CA -0.808 53.271 54.000 0.131 0.000 0.850 398 D CB 2.297 43.134 40.800 0.062 0.000 1.656 398 D HN 0.461 nan 8.370 nan 0.000 0.484 399 K N 1.316 121.673 120.400 -0.073 0.000 2.166 399 K HA 0.291 4.611 4.320 -0.000 0.000 0.273 399 K C 1.117 177.627 176.600 -0.150 0.000 1.095 399 K CA -0.111 56.026 56.287 -0.249 0.000 0.985 399 K CB 0.163 32.251 32.500 -0.687 0.000 1.172 399 K HN 0.521 nan 8.250 nan 0.000 0.401 400 A N 2.819 125.585 122.820 -0.090 0.000 2.019 400 A HA -0.097 4.222 4.320 -0.000 0.000 0.219 400 A C 0.717 178.242 177.584 -0.097 0.000 1.164 400 A CA 1.647 53.635 52.037 -0.080 0.000 0.644 400 A CB -0.198 18.746 19.000 -0.093 0.000 0.805 400 A HN 0.758 nan 8.150 nan 0.000 0.449 401 S N -3.227 112.405 115.700 -0.114 0.000 2.683 401 S HA 0.374 4.843 4.470 -0.000 0.000 0.269 401 S C 0.061 174.597 174.600 -0.108 0.000 1.165 401 S CA 0.062 58.199 58.200 -0.104 0.000 0.840 401 S CB 0.170 63.314 63.200 -0.094 0.000 1.169 401 S HN -0.004 nan 8.310 nan 0.000 0.490 402 E N 0.916 121.064 120.200 -0.088 0.000 2.160 402 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 402 E C 0.753 177.315 176.600 -0.063 0.000 0.991 402 E CA 1.395 57.749 56.400 -0.076 0.000 0.810 402 E CB -0.196 29.470 29.700 -0.057 0.000 0.742 402 E HN 0.589 nan 8.360 nan 0.000 0.466 403 K N -0.082 120.282 120.400 -0.060 0.000 2.592 403 K HA 0.250 4.570 4.320 -0.000 0.000 0.203 403 K C -0.546 176.028 176.600 -0.043 0.000 1.070 403 K CA 0.015 56.277 56.287 -0.042 0.000 1.062 403 K CB 1.011 33.492 32.500 -0.032 0.000 0.814 403 K HN 0.097 nan 8.250 nan 0.000 0.502 404 S N -0.188 115.474 115.700 -0.063 0.000 2.537 404 S HA 0.589 5.058 4.470 -0.000 0.000 0.270 404 S C -0.882 173.686 174.600 -0.054 0.000 1.142 404 S CA -0.893 57.269 58.200 -0.064 0.000 0.870 404 S CB 1.539 64.663 63.200 -0.127 0.000 1.112 404 S HN 0.099 nan 8.310 nan 0.000 0.466 405 I N 1.784 122.347 120.570 -0.012 0.000 2.466 405 I HA 0.511 4.680 4.170 -0.000 0.000 0.289 405 I C -0.081 176.065 176.117 0.048 0.000 1.026 405 I CA -0.630 60.692 61.300 0.037 0.000 1.078 405 I CB 2.090 40.154 38.000 0.106 0.000 1.249 405 I HN 0.733 nan 8.210 nan 0.000 0.429 406 R N 7.792 128.327 120.500 0.059 0.000 2.312 406 R HA 0.749 5.089 4.340 -0.000 0.000 0.311 406 R C -1.153 175.239 176.300 0.153 0.000 1.004 406 R CA -0.397 55.767 56.100 0.108 0.000 0.902 406 R CB 1.021 31.383 30.300 0.104 0.000 1.073 406 R HN 0.724 nan 8.270 nan 0.000 0.457 407 I N -0.060 120.640 120.570 0.217 0.000 2.647 407 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 407 I C -1.023 175.282 176.117 0.313 0.000 1.078 407 I CA -0.846 60.580 61.300 0.209 0.000 1.048 407 I CB 2.688 40.785 38.000 0.163 0.000 1.239 407 I HN 0.385 nan 8.210 nan 0.000 0.421 408 T N 4.310 119.017 114.554 0.254 0.000 2.794 408 T HA 0.829 5.179 4.350 -0.000 0.000 0.280 408 T C -0.271 174.638 174.700 0.347 0.000 0.987 408 T CA -0.475 61.803 62.100 0.296 0.000 0.993 408 T CB 1.444 70.434 68.868 0.204 0.000 0.939 408 T HN 0.913 nan 8.240 nan 0.000 0.449 409 A N 3.083 126.157 122.820 0.424 0.000 2.574 409 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 409 A C -0.685 177.109 177.584 0.349 0.000 1.062 409 A CA -0.961 51.307 52.037 0.386 0.000 0.686 409 A CB 1.375 20.560 19.000 0.310 0.000 1.285 409 A HN 0.756 nan 8.150 nan 0.000 0.403 410 M N 1.817 121.552 119.600 0.226 0.000 2.238 410 M HA 0.289 4.769 4.480 -0.000 0.000 0.350 410 M C -0.452 175.957 176.300 0.181 0.000 1.321 410 M CA -0.001 55.393 55.300 0.158 0.000 1.097 410 M CB 0.051 32.693 32.600 0.070 0.000 1.713 410 M HN 0.603 nan 8.290 nan 0.000 0.455 411 D N 3.099 123.609 120.400 0.183 0.000 2.359 411 D HA 0.169 4.809 4.640 -0.000 0.000 0.230 411 D C 0.746 177.108 176.300 0.103 0.000 1.118 411 D CA 0.141 54.252 54.000 0.185 0.000 0.844 411 D CB 1.077 42.005 40.800 0.212 0.000 1.059 411 D HN 0.822 nan 8.370 nan 0.000 0.493 412 T N 0.938 115.538 114.554 0.078 0.000 2.929 412 T HA -0.152 4.197 4.350 -0.000 0.000 0.271 412 T C 1.391 176.117 174.700 0.043 0.000 1.085 412 T CA 0.943 63.071 62.100 0.047 0.000 1.125 412 T CB -0.098 68.789 68.868 0.031 0.000 0.874 412 T HN 0.464 nan 8.240 nan 0.000 0.494 413 E N 2.159 122.393 120.200 0.057 0.000 2.045 413 E HA -0.208 4.141 4.350 -0.000 0.000 0.212 413 E C 1.449 178.071 176.600 0.037 0.000 1.039 413 E CA 1.806 58.235 56.400 0.047 0.000 0.860 413 E CB -0.151 29.585 29.700 0.060 0.000 0.776 413 E HN 0.871 nan 8.360 nan 0.000 0.467 414 D N -1.917 118.507 120.400 0.041 0.000 2.527 414 D HA 0.031 4.671 4.640 -0.000 0.000 0.224 414 D C -0.360 175.957 176.300 0.029 0.000 1.217 414 D CA -0.069 53.948 54.000 0.029 0.000 0.819 414 D CB 0.029 40.844 40.800 0.026 0.000 1.061 414 D HN 0.092 nan 8.370 nan 0.000 0.515 415 Q N -0.484 119.338 119.800 0.036 0.000 2.480 415 Q HA -0.121 4.219 4.340 -0.000 0.000 0.265 415 Q C 0.329 176.350 176.000 0.035 0.000 1.072 415 Q CA 0.875 56.697 55.803 0.032 0.000 1.018 415 Q CB -1.918 26.830 28.738 0.017 0.000 1.433 415 Q HN 0.525 nan 8.270 nan 0.000 0.513 416 G N -0.017 108.810 108.800 0.045 0.000 2.348 416 G HA2 0.499 4.458 3.960 -0.000 0.000 0.312 416 G HA3 0.499 4.458 3.960 -0.000 0.000 0.312 416 G C 0.012 174.952 174.900 0.066 0.000 1.126 416 G CA -0.491 44.634 45.100 0.042 0.000 0.865 416 G HN 0.060 nan 8.290 nan 0.000 0.474 417 V N 2.578 122.531 119.914 0.064 0.000 2.508 417 V HA 0.243 4.363 4.120 -0.000 0.000 0.281 417 V C 0.363 176.497 176.094 0.068 0.000 1.041 417 V CA 0.124 62.481 62.300 0.094 0.000 1.016 417 V CB 0.521 32.400 31.823 0.092 0.000 0.984 417 V HN 0.684 nan 8.190 nan 0.000 0.478 418 K N 3.365 123.809 120.400 0.075 0.000 2.385 418 K HA 0.708 5.027 4.320 -0.000 0.000 0.248 418 K C -1.409 175.126 176.600 -0.109 0.000 0.955 418 K CA -0.906 55.321 56.287 -0.099 0.000 0.816 418 K CB 2.646 34.950 32.500 -0.326 0.000 1.250 418 K HN 0.356 nan 8.250 nan 0.000 0.434 419 V N 3.146 122.987 119.914 -0.123 0.000 2.364 419 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 419 V C -0.754 175.399 176.094 0.099 0.000 1.036 419 V CA -0.535 61.805 62.300 0.067 0.000 0.880 419 V CB -0.171 31.712 31.823 0.099 0.000 0.991 419 V HN 0.511 nan 8.190 nan 0.000 0.460 420 F N 4.772 124.933 119.950 0.352 0.000 2.432 420 F HA 0.681 5.208 4.527 -0.000 0.000 0.329 420 F C -0.112 175.863 175.800 0.293 0.000 1.076 420 F CA -0.836 57.379 58.000 0.358 0.000 1.018 420 F CB 1.691 40.819 39.000 0.213 0.000 1.201 420 F HN 0.288 nan 8.300 nan 0.000 0.489 421 L N 3.908 125.356 121.223 0.375 0.000 2.343 421 L HA 0.555 4.895 4.340 -0.000 0.000 0.278 421 L C -1.007 175.954 176.870 0.152 0.000 0.996 421 L CA -0.279 54.566 54.840 0.008 0.000 0.831 421 L CB 0.975 42.624 42.059 -0.682 0.000 1.232 421 L HN 0.450 nan 8.230 nan 0.000 0.413 422 I N 3.910 124.540 120.570 0.101 0.000 2.291 422 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 422 I C 0.249 176.406 176.117 0.068 0.000 1.050 422 I CA -0.084 61.273 61.300 0.095 0.000 1.245 422 I CB 1.251 39.293 38.000 0.070 0.000 1.405 422 I HN 0.606 nan 8.210 nan 0.000 0.478 423 S N 5.477 121.244 115.700 0.113 0.000 2.480 423 S HA 0.873 5.343 4.470 -0.000 0.000 0.286 423 S C -0.303 174.334 174.600 0.062 0.000 1.180 423 S CA -0.194 58.062 58.200 0.094 0.000 1.075 423 S CB 0.958 64.287 63.200 0.216 0.000 0.996 423 S HN 0.750 nan 8.310 nan 0.000 0.487 424 A N 3.017 125.857 122.820 0.033 0.000 2.524 424 A HA 0.780 5.100 4.320 -0.000 0.000 0.303 424 A C -0.091 177.501 177.584 0.012 0.000 1.195 424 A CA -0.414 51.637 52.037 0.023 0.000 0.651 424 A CB 0.308 19.320 19.000 0.020 0.000 1.323 424 A HN 1.353 nan 8.150 nan 0.000 0.479 425 S N -0.009 115.696 115.700 0.009 0.000 2.589 425 S HA 0.320 4.790 4.470 -0.000 0.000 0.265 425 S C 1.025 175.624 174.600 -0.001 0.000 1.342 425 S CA 0.497 58.699 58.200 0.003 0.000 1.005 425 S CB 0.948 64.150 63.200 0.004 0.000 0.909 425 S HN 0.954 nan 8.310 nan 0.000 0.555 426 S N 1.234 116.930 115.700 -0.007 0.000 2.359 426 S HA -0.159 4.310 4.470 -0.000 0.000 0.224 426 S C 1.844 176.441 174.600 -0.006 0.000 1.035 426 S CA 1.657 59.849 58.200 -0.012 0.000 1.018 426 S CB -0.601 62.590 63.200 -0.016 0.000 0.876 426 S HN 0.874 nan 8.310 nan 0.000 0.448 427 K N 1.142 121.541 120.400 -0.002 0.000 2.032 427 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 427 K C 1.399 178.004 176.600 0.009 0.000 1.048 427 K CA 1.891 58.180 56.287 0.002 0.000 0.927 427 K CB -0.205 32.295 32.500 0.001 0.000 0.712 427 K HN 0.137 nan 8.250 nan 0.000 0.441 428 D N -0.033 120.372 120.400 0.009 0.000 2.144 428 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 428 D C 1.849 178.165 176.300 0.026 0.000 0.978 428 D CA 1.446 55.455 54.000 0.015 0.000 0.833 428 D CB -0.390 40.417 40.800 0.012 0.000 0.961 428 D HN 0.301 nan 8.370 nan 0.000 0.470 429 T N 0.044 114.611 114.554 0.022 0.000 2.746 429 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 429 T C 1.955 176.689 174.700 0.058 0.000 1.039 429 T CA 1.483 63.602 62.100 0.032 0.000 1.142 429 T CB -0.585 68.284 68.868 0.002 0.000 0.866 429 T HN 0.253 nan 8.240 nan 0.000 0.444 430 G N 1.023 109.846 108.800 0.038 0.000 2.421 430 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 430 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 430 G C 1.617 176.566 174.900 0.082 0.000 1.171 430 G CA 0.471 45.604 45.100 0.055 0.000 0.775 430 G HN 0.347 nan 8.290 nan 0.000 0.543 431 Q N -0.328 119.503 119.800 0.051 0.000 2.050 431 Q HA -0.060 4.279 4.340 -0.000 0.000 0.202 431 Q C 2.624 178.654 176.000 0.051 0.000 0.980 431 Q CA 0.988 56.815 55.803 0.039 0.000 0.840 431 Q CB -0.633 28.116 28.738 0.019 0.000 0.898 431 Q HN 0.449 nan 8.270 nan 0.000 0.424 432 L N -0.033 121.228 121.223 0.063 0.000 2.017 432 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 432 L C 2.294 179.221 176.870 0.094 0.000 1.073 432 L CA 1.796 56.675 54.840 0.065 0.000 0.745 432 L CB -0.996 41.101 42.059 0.065 0.000 0.894 432 L HN 0.169 nan 8.230 nan 0.000 0.432 433 Y N 0.224 120.534 120.300 0.017 0.000 2.128 433 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 433 Y C 2.416 178.349 175.900 0.055 0.000 1.154 433 Y CA 1.958 60.077 58.100 0.030 0.000 1.149 433 Y CB -0.667 37.798 38.460 0.009 0.000 0.976 433 Y HN 0.277 nan 8.280 nan 0.000 0.505 434 A N 0.296 123.164 122.820 0.080 0.000 1.908 434 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 434 A C 2.414 180.003 177.584 0.009 0.000 1.181 434 A CA 2.156 54.202 52.037 0.016 0.000 0.627 434 A CB -1.501 17.525 19.000 0.044 0.000 0.818 434 A HN 0.602 nan 8.150 nan 0.000 0.445 435 A N -0.521 122.302 122.820 0.004 0.000 1.897 435 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 435 A C 2.172 179.765 177.584 0.015 0.000 1.181 435 A CA 1.326 53.366 52.037 0.005 0.000 0.620 435 A CB -0.506 18.489 19.000 -0.007 0.000 0.821 435 A HN 0.461 nan 8.150 nan 0.000 0.443 436 L N -1.481 119.722 121.223 -0.034 0.000 2.027 436 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 436 L C 2.741 179.544 176.870 -0.112 0.000 1.074 436 L CA 1.567 56.367 54.840 -0.068 0.000 0.745 436 L CB -0.781 41.228 42.059 -0.083 0.000 0.898 436 L HN 0.576 nan 8.230 nan 0.000 0.433 437 H N -0.520 118.368 119.070 -0.304 0.000 2.352 437 H HA -0.250 4.305 4.556 -0.001 0.000 0.299 437 H C 2.289 177.533 175.328 -0.140 0.000 1.097 437 H CA 2.063 57.925 56.048 -0.311 0.000 1.311 437 H CB -0.076 29.400 29.762 -0.476 0.000 1.377 437 H HN 0.401 nan 8.280 nan 0.000 0.504 438 H N 1.134 120.198 119.070 -0.011 0.000 2.353 438 H HA -0.082 4.473 4.556 -0.001 0.000 0.300 438 H C 2.333 177.617 175.328 -0.072 0.000 1.090 438 H CA 1.525 57.566 56.048 -0.012 0.000 1.327 438 H CB 0.145 29.909 29.762 0.003 0.000 1.383 438 H HN 0.302 nan 8.280 nan 0.000 0.508 439 R N -0.174 120.355 120.500 0.049 0.000 2.092 439 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 439 R C 2.780 179.012 176.300 -0.113 0.000 1.119 439 R CA 1.259 57.355 56.100 -0.006 0.000 0.970 439 R CB -0.031 30.286 30.300 0.027 0.000 0.864 439 R HN 0.326 nan 8.270 nan 0.000 0.440 440 I N 0.501 120.968 120.570 -0.173 0.000 2.315 440 I HA -0.273 3.896 4.170 -0.000 0.000 0.248 440 I C 1.984 177.951 176.117 -0.251 0.000 1.117 440 I CA 1.123 62.289 61.300 -0.223 0.000 1.404 440 I CB -0.143 37.684 38.000 -0.288 0.000 1.071 440 I HN 0.172 nan 8.210 nan 0.000 0.419 441 L N 0.393 121.420 121.223 -0.327 0.000 2.046 441 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 441 L C 2.843 179.585 176.870 -0.212 0.000 1.077 441 L CA 1.466 56.133 54.840 -0.289 0.000 0.747 441 L CB -0.789 41.088 42.059 -0.305 0.000 0.896 441 L HN 0.264 nan 8.230 nan 0.000 0.432 442 A N 0.068 122.749 122.820 -0.231 0.000 1.930 442 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 442 A C 2.242 179.767 177.584 -0.098 0.000 1.175 442 A CA 1.245 53.182 52.037 -0.167 0.000 0.627 442 A CB -0.581 18.319 19.000 -0.167 0.000 0.815 442 A HN 0.353 nan 8.150 nan 0.000 0.443 443 L N -1.176 119.993 121.223 -0.090 0.000 2.046 443 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 443 L C 2.864 179.707 176.870 -0.044 0.000 1.077 443 L CA 1.397 56.209 54.840 -0.047 0.000 0.747 443 L CB -0.439 41.600 42.059 -0.033 0.000 0.896 443 L HN 0.352 nan 8.230 nan 0.000 0.432 444 R N -0.748 119.705 120.500 -0.078 0.000 2.092 444 R HA -0.096 4.243 4.340 -0.000 0.000 0.231 444 R C 2.516 178.786 176.300 -0.049 0.000 1.119 444 R CA 1.385 57.446 56.100 -0.065 0.000 0.970 444 R CB -0.304 29.939 30.300 -0.097 0.000 0.864 444 R HN 0.221 nan 8.270 nan 0.000 0.440 445 S N 0.430 116.093 115.700 -0.062 0.000 2.382 445 S HA -0.142 4.327 4.470 -0.000 0.000 0.228 445 S C 1.825 176.408 174.600 -0.029 0.000 1.027 445 S CA 1.105 59.277 58.200 -0.047 0.000 0.991 445 S CB -0.137 63.028 63.200 -0.057 0.000 0.823 445 S HN 0.288 nan 8.310 nan 0.000 0.469 446 R N 0.567 121.051 120.500 -0.026 0.000 2.081 446 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 446 R C 2.111 178.409 176.300 -0.002 0.000 1.131 446 R CA 1.116 57.209 56.100 -0.011 0.000 0.960 446 R CB -0.374 29.922 30.300 -0.006 0.000 0.856 446 R HN 0.234 nan 8.270 nan 0.000 0.436 447 V N 0.872 120.786 119.914 0.001 0.000 2.332 447 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 447 V C 2.078 178.175 176.094 0.004 0.000 1.055 447 V CA 2.025 64.331 62.300 0.010 0.000 1.038 447 V CB -0.436 31.398 31.823 0.017 0.000 0.651 447 V HN 0.425 nan 8.190 nan 0.000 0.450 448 E N -0.562 119.635 120.200 -0.005 0.000 2.110 448 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 448 E C 2.350 178.948 176.600 -0.003 0.000 0.988 448 E CA 1.399 57.795 56.400 -0.006 0.000 0.804 448 E CB -0.028 29.664 29.700 -0.013 0.000 0.745 448 E HN 0.690 nan 8.360 nan 0.000 0.458 449 Q N 0.003 119.800 119.800 -0.004 0.000 2.083 449 Q HA -0.183 4.156 4.340 -0.000 0.000 0.198 449 Q C 2.050 178.050 176.000 0.001 0.000 0.969 449 Q CA 1.560 57.362 55.803 -0.003 0.000 0.838 449 Q CB -0.070 28.666 28.738 -0.004 0.000 0.900 449 Q HN 0.415 nan 8.270 nan 0.000 0.436 450 E N 0.672 120.874 120.200 0.003 0.000 2.268 450 E HA -0.201 4.148 4.350 -0.000 0.000 0.195 450 E C 1.749 178.352 176.600 0.005 0.000 0.995 450 E CA 0.761 57.164 56.400 0.005 0.000 0.836 450 E CB -0.098 29.606 29.700 0.008 0.000 0.763 450 E HN 0.399 nan 8.360 nan 0.000 0.491 451 Q N 0.616 120.419 119.800 0.005 0.000 2.137 451 Q HA -0.155 4.184 4.340 -0.000 0.000 0.198 451 Q C 1.979 177.981 176.000 0.003 0.000 0.960 451 Q CA 1.386 57.192 55.803 0.006 0.000 0.847 451 Q CB 0.026 28.768 28.738 0.006 0.000 0.915 451 Q HN 0.207 nan 8.270 nan 0.000 0.448 452 E N 0.892 121.093 120.200 0.002 0.000 2.204 452 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 452 E C 1.498 178.099 176.600 0.001 0.000 0.990 452 E CA 1.347 57.747 56.400 0.001 0.000 0.821 452 E CB -0.054 29.646 29.700 -0.000 0.000 0.750 452 E HN 0.333 nan 8.360 nan 0.000 0.477 453 A N -0.279 122.542 122.820 0.002 0.000 2.030 453 A HA 0.256 4.576 4.320 -0.000 0.000 0.215 453 A C 1.598 179.183 177.584 0.002 0.000 1.164 453 A CA 1.087 53.125 52.037 0.002 0.000 0.697 453 A CB -0.515 18.486 19.000 0.002 0.000 0.827 453 A HN 0.296 nan 8.150 nan 0.000 0.457 454 K N 0.000 120.402 120.400 0.003 0.000 2.780 454 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 454 K CA 0.000 56.289 56.287 0.003 0.000 0.838 454 K CB 0.000 32.502 32.500 0.004 0.000 1.064 454 K HN 0.000 nan 8.250 nan 0.000 0.543