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 3d8f_1_C DATA FIRST_RESID 366 DATA SEQUENCE GIKCFAVRSL GWVEMTEEEL APGRSSVAVN NCIRQLSYHX XXXXXXXXXX DATA SEQUENCE XXXXKDLLLQ LEDETLKLVE PQSQALLHAQ PIISIRVWGV GRDSGRERDF DATA SEQUENCE AYVARDKLTQ MLKCHVFRCE APAKNIATSL HEICSKIMAE LE 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 366 G HA2 0.000 nan 3.960 nan 0.000 0.244 366 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 366 G C 0.000 174.848 174.900 -0.086 0.000 0.946 366 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 367 I N 2.100 122.611 120.570 -0.098 0.000 2.725 367 I HA 0.053 4.227 4.170 0.007 0.000 0.296 367 I C 0.557 176.560 176.117 -0.190 0.000 1.155 367 I CA 0.166 61.385 61.300 -0.135 0.000 1.450 367 I CB -0.338 37.588 38.000 -0.123 0.000 1.478 367 I HN 0.229 nan 8.210 nan 0.000 0.642 368 K N 4.284 124.547 120.400 -0.230 0.000 2.126 368 K HA 0.456 4.780 4.320 0.007 0.000 0.257 368 K C -0.451 175.799 176.600 -0.583 0.000 1.007 368 K CA -0.177 55.862 56.287 -0.412 0.000 0.928 368 K CB 1.165 33.483 32.500 -0.303 0.000 1.013 368 K HN 0.659 nan 8.250 nan 0.000 0.473 369 C N 3.187 121.858 119.300 -1.048 0.000 3.135 369 C HA 0.523 4.987 4.460 0.007 0.000 0.428 369 C C -2.060 172.395 174.990 -0.892 0.000 0.972 369 C CA -0.890 57.692 59.018 -0.727 0.000 1.218 369 C CB -0.735 26.784 27.740 -0.370 0.000 1.595 369 C HN 0.662 nan 8.230 nan 0.000 0.576 370 F N 4.604 124.479 119.950 -0.125 0.000 2.529 370 F HA 0.695 5.225 4.527 0.006 0.000 0.320 370 F C 0.677 176.432 175.800 -0.075 0.000 1.118 370 F CA -0.401 57.532 58.000 -0.112 0.000 0.915 370 F CB 1.579 40.480 39.000 -0.165 0.000 1.161 370 F HN 0.847 nan 8.300 nan 0.000 0.445 371 A N 3.021 125.916 122.820 0.125 0.000 2.491 371 A HA 0.601 4.925 4.320 0.007 0.000 0.261 371 A C -0.251 177.402 177.584 0.115 0.000 1.101 371 A CA -0.222 51.869 52.037 0.091 0.000 0.772 371 A CB -0.286 18.754 19.000 0.067 0.000 1.043 371 A HN 0.933 nan 8.150 nan 0.000 0.501 372 V N 0.650 120.635 119.914 0.118 0.000 3.130 372 V HA 0.791 4.915 4.120 0.007 0.000 0.310 372 V C -0.492 175.719 176.094 0.195 0.000 1.158 372 V CA -1.329 61.070 62.300 0.165 0.000 1.029 372 V CB 1.928 33.856 31.823 0.176 0.000 1.057 372 V HN 0.838 nan 8.190 nan 0.000 0.436 373 R N 0.950 121.594 120.500 0.240 0.000 2.437 373 R HA 0.607 4.951 4.340 0.007 0.000 0.310 373 R C -0.380 176.093 176.300 0.289 0.000 0.955 373 R CA -0.444 55.787 56.100 0.219 0.000 0.851 373 R CB 1.950 32.335 30.300 0.143 0.000 1.161 373 R HN 0.875 nan 8.270 nan 0.000 0.446 374 S N 3.570 119.423 115.700 0.254 0.000 2.465 374 S HA 0.107 4.582 4.470 0.007 0.000 0.280 374 S C 1.280 175.870 174.600 -0.017 0.000 1.232 374 S CA -0.474 57.794 58.200 0.114 0.000 1.066 374 S CB 0.253 63.538 63.200 0.142 0.000 0.929 374 S HN 0.558 nan 8.310 nan 0.000 0.494 375 L N 4.940 126.089 121.223 -0.123 0.000 2.446 375 L HA 0.337 4.681 4.340 0.007 0.000 0.219 375 L C 1.514 178.320 176.870 -0.108 0.000 1.116 375 L CA 0.386 55.179 54.840 -0.078 0.000 0.844 375 L CB -1.072 40.955 42.059 -0.054 0.000 0.970 375 L HN 0.931 nan 8.230 nan 0.000 0.457 376 G N -0.383 108.332 108.800 -0.141 0.000 2.297 376 G HA2 -0.085 3.879 3.960 0.007 0.000 0.209 376 G HA3 -0.085 3.879 3.960 0.007 0.000 0.209 376 G C -1.928 172.976 174.900 0.007 0.000 1.267 376 G CA -0.247 44.805 45.100 -0.081 0.000 1.127 376 G HN 0.165 nan 8.290 nan 0.000 0.498 377 W N -1.787 119.426 121.300 -0.145 0.000 2.959 377 W HA 0.727 5.393 4.660 0.009 0.000 0.358 377 W C -1.690 174.716 176.519 -0.187 0.000 1.228 377 W CA -0.856 56.354 57.345 -0.225 0.000 1.183 377 W CB 1.101 30.352 29.460 -0.348 0.000 1.467 377 W HN 1.037 nan 8.180 nan 0.000 0.578 378 V N 1.612 121.660 119.914 0.223 0.000 2.610 378 V HA 0.098 4.222 4.120 0.007 0.000 0.298 378 V C 0.042 176.301 176.094 0.274 0.000 1.067 378 V CA -0.715 61.640 62.300 0.092 0.000 0.894 378 V CB 1.491 33.296 31.823 -0.030 0.000 1.015 378 V HN 0.612 nan 8.190 nan 0.000 0.432 379 E N 4.986 125.416 120.200 0.383 0.000 2.568 379 E HA 0.125 4.479 4.350 0.007 0.000 0.262 379 E C -0.780 175.867 176.600 0.078 0.000 0.961 379 E CA 0.407 56.952 56.400 0.241 0.000 0.945 379 E CB 0.519 30.363 29.700 0.239 0.000 0.924 379 E HN 0.562 nan 8.360 nan 0.000 0.467 380 M N 2.589 122.204 119.600 0.025 0.000 2.602 380 M HA 0.230 4.714 4.480 0.007 0.000 0.312 380 M C -0.219 176.079 176.300 -0.003 0.000 1.181 380 M CA -0.898 54.403 55.300 0.001 0.000 0.910 380 M CB 2.260 34.850 32.600 -0.017 0.000 1.723 380 M HN 0.548 nan 8.290 nan 0.000 0.459 381 T N -2.276 112.276 114.554 -0.003 0.000 2.882 381 T HA 0.244 4.598 4.350 0.007 0.000 0.287 381 T C 0.810 175.505 174.700 -0.009 0.000 0.992 381 T CA -0.567 61.531 62.100 -0.004 0.000 1.076 381 T CB 1.514 70.381 68.868 -0.003 0.000 0.961 381 T HN 0.762 nan 8.240 nan 0.000 0.490 382 E N 1.584 121.779 120.200 -0.008 0.000 2.164 382 E HA -0.278 4.076 4.350 0.007 0.000 0.206 382 E C 1.971 178.565 176.600 -0.011 0.000 1.032 382 E CA 2.381 58.775 56.400 -0.009 0.000 0.832 382 E CB -0.119 29.577 29.700 -0.007 0.000 0.742 382 E HN 0.851 nan 8.360 nan 0.000 0.460 383 E N 0.363 120.557 120.200 -0.009 0.000 2.047 383 E HA -0.211 4.143 4.350 0.007 0.000 0.191 383 E C 2.020 178.612 176.600 -0.012 0.000 0.987 383 E CA 1.279 57.673 56.400 -0.010 0.000 0.799 383 E CB -0.677 29.018 29.700 -0.008 0.000 0.752 383 E HN 0.472 nan 8.360 nan 0.000 0.449 384 E N 0.611 120.803 120.200 -0.012 0.000 2.284 384 E HA -0.142 4.212 4.350 0.007 0.000 0.200 384 E C 2.031 178.619 176.600 -0.019 0.000 1.008 384 E CA 0.889 57.280 56.400 -0.015 0.000 0.829 384 E CB -0.139 29.552 29.700 -0.014 0.000 0.744 384 E HN 0.270 nan 8.360 nan 0.000 0.491 385 L N -0.126 121.085 121.223 -0.020 0.000 2.554 385 L HA 0.177 4.521 4.340 0.007 0.000 0.225 385 L C 0.972 177.825 176.870 -0.028 0.000 1.104 385 L CA -0.515 54.310 54.840 -0.026 0.000 0.866 385 L CB 0.068 42.113 42.059 -0.023 0.000 1.047 385 L HN -0.028 nan 8.230 nan 0.000 0.468 386 A N 1.728 124.535 122.820 -0.023 0.000 2.531 386 A HA 0.265 4.589 4.320 0.007 0.000 0.236 386 A C -2.109 175.459 177.584 -0.026 0.000 1.062 386 A CA -0.786 51.237 52.037 -0.023 0.000 0.760 386 A CB -0.573 18.417 19.000 -0.017 0.000 0.995 386 A HN -0.038 nan 8.150 nan 0.000 0.501 387 P HA 0.388 nan 4.420 nan 0.000 0.274 387 P C 0.909 178.195 177.300 -0.023 0.000 1.231 387 P CA 1.047 64.128 63.100 -0.031 0.000 0.790 387 P CB 1.234 32.914 31.700 -0.033 0.000 0.951 388 G N 2.603 111.390 108.800 -0.023 0.000 2.475 388 G HA2 -0.257 3.707 3.960 0.007 0.000 0.209 388 G HA3 -0.257 3.707 3.960 0.007 0.000 0.209 388 G C 1.135 176.025 174.900 -0.017 0.000 1.127 388 G CA -0.127 44.963 45.100 -0.017 0.000 0.681 388 G HN 0.533 nan 8.290 nan 0.000 0.517 389 R N 0.997 121.486 120.500 -0.018 0.000 2.359 389 R HA 0.375 4.719 4.340 0.007 0.000 0.231 389 R C 2.494 178.781 176.300 -0.021 0.000 0.913 389 R CA 1.011 57.100 56.100 -0.018 0.000 1.075 389 R CB 0.222 30.513 30.300 -0.015 0.000 1.087 389 R HN 0.527 nan 8.270 nan 0.000 0.515 390 S N -0.895 114.789 115.700 -0.027 0.000 2.324 390 S HA -0.074 4.400 4.470 0.007 0.000 0.210 390 S C 1.981 176.562 174.600 -0.030 0.000 1.027 390 S CA 1.079 59.258 58.200 -0.034 0.000 0.945 390 S CB -0.268 62.903 63.200 -0.048 0.000 0.908 390 S HN 0.142 nan 8.310 nan 0.000 0.496 391 S N 0.944 116.626 115.700 -0.030 0.000 2.392 391 S HA -0.136 4.339 4.470 0.007 0.000 0.232 391 S C 1.879 176.472 174.600 -0.011 0.000 1.041 391 S CA 1.866 60.055 58.200 -0.018 0.000 1.026 391 S CB -0.986 62.208 63.200 -0.010 0.000 0.845 391 S HN 0.528 nan 8.310 nan 0.000 0.465 392 V N 2.064 121.971 119.914 -0.013 0.000 2.237 392 V HA -0.095 4.030 4.120 0.007 0.000 0.245 392 V C 2.950 179.036 176.094 -0.013 0.000 1.046 392 V CA 1.759 64.052 62.300 -0.011 0.000 1.007 392 V CB -1.754 30.062 31.823 -0.011 0.000 0.638 392 V HN 0.606 nan 8.190 nan 0.000 0.445 393 A N -0.009 122.801 122.820 -0.016 0.000 1.940 393 A HA -0.158 4.166 4.320 0.007 0.000 0.219 393 A C 2.417 179.989 177.584 -0.021 0.000 1.176 393 A CA 2.150 54.176 52.037 -0.018 0.000 0.631 393 A CB -0.841 18.148 19.000 -0.019 0.000 0.814 393 A HN 0.338 nan 8.150 nan 0.000 0.446 394 V N 0.852 120.753 119.914 -0.022 0.000 2.343 394 V HA -0.271 3.853 4.120 0.007 0.000 0.247 394 V C 2.395 178.478 176.094 -0.019 0.000 1.051 394 V CA 2.128 64.412 62.300 -0.025 0.000 1.036 394 V CB -0.876 30.932 31.823 -0.024 0.000 0.654 394 V HN 0.657 nan 8.190 nan 0.000 0.451 395 N N 0.483 119.177 118.700 -0.011 0.000 2.188 395 N HA -0.161 4.583 4.740 0.007 0.000 0.184 395 N C 1.560 177.064 175.510 -0.010 0.000 1.018 395 N CA 1.675 54.721 53.050 -0.006 0.000 0.858 395 N CB -0.083 38.403 38.487 -0.002 0.000 0.989 395 N HN 0.621 nan 8.380 nan 0.000 0.426 396 N N 0.259 118.951 118.700 -0.014 0.000 2.188 396 N HA -0.065 4.679 4.740 0.007 0.000 0.184 396 N C 1.935 177.434 175.510 -0.020 0.000 1.018 396 N CA 0.842 53.883 53.050 -0.015 0.000 0.858 396 N CB -0.398 38.080 38.487 -0.016 0.000 0.989 396 N HN 0.205 nan 8.380 nan 0.000 0.426 397 C N 0.632 119.917 119.300 -0.025 0.000 2.398 397 C HA -0.077 4.387 4.460 0.007 0.000 0.276 397 C C 2.508 177.479 174.990 -0.031 0.000 1.222 397 C CA 0.550 59.547 59.018 -0.034 0.000 1.746 397 C CB -1.102 26.613 27.740 -0.042 0.000 2.039 397 C HN 0.435 nan 8.230 nan 0.000 0.470 398 I N 0.132 120.690 120.570 -0.020 0.000 2.286 398 I HA -0.145 4.030 4.170 0.007 0.000 0.245 398 I C 2.695 178.814 176.117 0.004 0.000 1.104 398 I CA 1.238 62.535 61.300 -0.005 0.000 1.397 398 I CB -0.635 37.371 38.000 0.010 0.000 1.072 398 I HN 0.242 nan 8.210 nan 0.000 0.417 399 R N 1.292 121.791 120.500 -0.001 0.000 2.261 399 R HA -0.246 4.098 4.340 0.007 0.000 0.236 399 R C 1.991 178.294 176.300 0.005 0.000 1.141 399 R CA 1.870 57.970 56.100 0.000 0.000 1.001 399 R CB -0.029 30.267 30.300 -0.006 0.000 0.866 399 R HN 0.642 nan 8.270 nan 0.000 0.468 400 Q N -1.608 118.190 119.800 -0.004 0.000 2.185 400 Q HA 0.113 4.458 4.340 0.007 0.000 0.234 400 Q C 1.180 177.172 176.000 -0.014 0.000 0.819 400 Q CA -0.063 55.736 55.803 -0.007 0.000 0.961 400 Q CB 0.403 29.128 28.738 -0.021 0.000 1.140 400 Q HN 0.311 nan 8.270 nan 0.000 0.492 401 L N 1.008 122.221 121.223 -0.017 0.000 2.556 401 L HA 0.298 4.643 4.340 0.007 0.000 0.226 401 L C 0.652 177.532 176.870 0.018 0.000 1.089 401 L CA 0.071 54.897 54.840 -0.025 0.000 0.864 401 L CB 0.877 42.900 42.059 -0.059 0.000 1.067 401 L HN 0.196 nan 8.230 nan 0.000 0.477 402 S N -0.960 114.769 115.700 0.049 0.000 2.519 402 S HA 0.388 4.862 4.470 0.007 0.000 0.309 402 S C -1.009 173.678 174.600 0.145 0.000 1.100 402 S CA -0.553 57.705 58.200 0.096 0.000 1.059 402 S CB 1.402 64.658 63.200 0.094 0.000 1.008 402 S HN 0.141 nan 8.310 nan 0.000 0.478 403 Y N 4.258 124.584 120.300 0.042 0.000 2.310 403 Y HA 0.532 5.086 4.550 0.007 0.000 0.326 403 Y C 0.261 176.218 175.900 0.095 0.000 1.151 403 Y CA -0.053 58.077 58.100 0.050 0.000 1.195 403 Y CB 0.818 39.287 38.460 0.015 0.000 1.210 403 Y HN 0.927 nan 8.280 nan 0.000 0.483 421 D N 1.454 121.892 120.400 0.064 0.000 2.217 421 D HA 0.487 5.131 4.640 0.007 0.000 0.248 421 D C -0.570 175.778 176.300 0.080 0.000 1.008 421 D CA -0.309 53.736 54.000 0.076 0.000 0.914 421 D CB 1.437 42.273 40.800 0.060 0.000 1.182 421 D HN 0.252 nan 8.370 nan 0.000 0.451 422 L N 0.654 121.936 121.223 0.098 0.000 2.350 422 L HA 0.429 4.773 4.340 0.007 0.000 0.260 422 L C -0.451 176.460 176.870 0.070 0.000 1.015 422 L CA -1.034 53.861 54.840 0.092 0.000 0.821 422 L CB 2.172 44.311 42.059 0.135 0.000 1.370 422 L HN 0.118 nan 8.230 nan 0.000 0.416 423 L N 3.044 124.292 121.223 0.041 0.000 2.278 423 L HA 0.366 4.710 4.340 0.007 0.000 0.287 423 L C -0.230 176.643 176.870 0.004 0.000 1.072 423 L CA -0.237 54.611 54.840 0.012 0.000 0.819 423 L CB 1.156 43.204 42.059 -0.018 0.000 1.176 423 L HN 0.417 nan 8.230 nan 0.000 0.435 424 L N 4.911 126.136 121.223 0.002 0.000 2.278 424 L HA 0.257 4.601 4.340 0.007 0.000 0.287 424 L C -0.159 176.704 176.870 -0.011 0.000 1.072 424 L CA -0.041 54.774 54.840 -0.041 0.000 0.819 424 L CB 0.667 42.646 42.059 -0.134 0.000 1.176 424 L HN 0.672 nan 8.230 nan 0.000 0.435 425 Q N 5.098 124.860 119.800 -0.063 0.000 2.301 425 Q HA 0.586 4.930 4.340 0.007 0.000 0.267 425 Q C -1.344 174.596 176.000 -0.100 0.000 1.035 425 Q CA -0.846 54.897 55.803 -0.100 0.000 0.856 425 Q CB 2.792 31.472 28.738 -0.096 0.000 1.337 425 Q HN 0.625 nan 8.270 nan 0.000 0.450 426 L N 2.726 123.879 121.223 -0.117 0.000 2.427 426 L HA 0.438 4.782 4.340 0.007 0.000 0.264 426 L C -0.784 176.024 176.870 -0.104 0.000 0.989 426 L CA -0.332 54.445 54.840 -0.105 0.000 0.865 426 L CB 1.131 43.141 42.059 -0.081 0.000 1.209 426 L HN 0.687 nan 8.230 nan 0.000 0.430 427 E N 1.888 122.034 120.200 -0.090 0.000 2.372 427 E HA 0.285 4.640 4.350 0.007 0.000 0.279 427 E C -1.260 175.301 176.600 -0.064 0.000 0.946 427 E CA -0.826 55.529 56.400 -0.075 0.000 0.769 427 E CB 1.917 31.573 29.700 -0.073 0.000 1.230 427 E HN 0.386 nan 8.360 nan 0.000 0.442 428 D N 1.911 122.280 120.400 -0.052 0.000 2.772 428 D HA -0.186 4.458 4.640 0.007 0.000 0.233 428 D C -0.722 175.552 176.300 -0.044 0.000 1.143 428 D CA 1.741 55.715 54.000 -0.043 0.000 0.700 428 D CB -1.153 39.623 40.800 -0.040 0.000 1.076 428 D HN 0.798 nan 8.370 nan 0.000 0.430 429 E N -2.414 117.758 120.200 -0.047 0.000 2.440 429 E HA -0.229 4.125 4.350 0.007 0.000 0.246 429 E C -0.543 176.021 176.600 -0.059 0.000 1.165 429 E CA 1.417 57.790 56.400 -0.045 0.000 0.726 429 E CB -2.022 27.662 29.700 -0.026 0.000 1.271 429 E HN 0.407 nan 8.360 nan 0.000 0.397 430 T N 0.504 115.010 114.554 -0.079 0.000 2.890 430 T HA 0.438 4.792 4.350 0.007 0.000 0.295 430 T C -0.141 174.480 174.700 -0.132 0.000 0.993 430 T CA -0.780 61.259 62.100 -0.101 0.000 0.979 430 T CB 1.036 69.850 68.868 -0.091 0.000 0.967 430 T HN 0.276 nan 8.240 nan 0.000 0.441 431 L N 4.858 125.974 121.223 -0.178 0.000 2.600 431 L HA 0.266 4.610 4.340 0.007 0.000 0.278 431 L C 0.102 176.858 176.870 -0.190 0.000 1.139 431 L CA 0.156 54.863 54.840 -0.221 0.000 0.933 431 L CB -0.170 41.669 42.059 -0.366 0.000 1.266 431 L HN 0.429 nan 8.230 nan 0.000 0.471 432 K N 5.923 126.244 120.400 -0.132 0.000 2.143 432 K HA 0.433 4.758 4.320 0.007 0.000 0.272 432 K C -0.872 175.703 176.600 -0.041 0.000 1.001 432 K CA -0.636 55.598 56.287 -0.088 0.000 0.915 432 K CB 1.723 34.182 32.500 -0.069 0.000 1.047 432 K HN 0.552 nan 8.250 nan 0.000 0.458 433 L N 3.585 124.824 121.223 0.027 0.000 2.283 433 L HA 0.278 4.622 4.340 0.007 0.000 0.281 433 L C -0.632 176.278 176.870 0.066 0.000 1.033 433 L CA -0.893 53.993 54.840 0.078 0.000 0.848 433 L CB 1.186 43.356 42.059 0.186 0.000 1.226 433 L HN 0.287 nan 8.230 nan 0.000 0.429 434 V N 1.867 121.801 119.914 0.034 0.000 2.617 434 V HA 0.298 4.422 4.120 0.007 0.000 0.298 434 V C 0.335 176.451 176.094 0.037 0.000 1.048 434 V CA -0.832 61.483 62.300 0.025 0.000 0.964 434 V CB 2.093 33.914 31.823 -0.002 0.000 1.004 434 V HN 0.528 nan 8.190 nan 0.000 0.466 435 E N 4.553 124.773 120.200 0.035 0.000 2.194 435 E HA 0.242 4.596 4.350 0.007 0.000 0.284 435 E C -1.889 174.724 176.600 0.022 0.000 1.035 435 E CA -1.942 54.479 56.400 0.035 0.000 0.836 435 E CB 1.981 31.702 29.700 0.036 0.000 1.070 435 E HN 0.340 nan 8.360 nan 0.000 0.401 436 P HA -0.238 nan 4.420 nan 0.000 0.210 436 P C 1.245 178.549 177.300 0.006 0.000 1.185 436 P CA 1.899 65.006 63.100 0.011 0.000 0.924 436 P CB 0.093 31.803 31.700 0.016 0.000 0.786 437 Q N -0.240 119.566 119.800 0.010 0.000 2.123 437 Q HA -0.081 4.263 4.340 0.007 0.000 0.199 437 Q C 2.057 178.061 176.000 0.006 0.000 0.966 437 Q CA 2.135 57.943 55.803 0.007 0.000 0.845 437 Q CB -1.114 27.630 28.738 0.009 0.000 0.907 437 Q HN 0.293 nan 8.270 nan 0.000 0.439 438 S N 0.018 115.723 115.700 0.010 0.000 2.377 438 S HA -0.082 4.392 4.470 0.007 0.000 0.223 438 S C 0.923 175.527 174.600 0.006 0.000 1.030 438 S CA 0.704 58.909 58.200 0.009 0.000 0.970 438 S CB 0.101 63.309 63.200 0.013 0.000 0.830 438 S HN 0.414 nan 8.310 nan 0.000 0.473 439 Q N -0.700 119.104 119.800 0.006 0.000 2.400 439 Q HA -0.101 4.243 4.340 0.007 0.000 0.206 439 Q C 0.047 176.049 176.000 0.003 0.000 0.638 439 Q CA 0.880 56.683 55.803 0.001 0.000 1.330 439 Q CB -2.270 26.465 28.738 -0.005 0.000 1.274 439 Q HN 0.826 nan 8.270 nan 0.000 0.870 440 A N 0.809 123.635 122.820 0.010 0.000 2.306 440 A HA 0.609 4.934 4.320 0.007 0.000 0.314 440 A C 0.196 177.793 177.584 0.021 0.000 1.164 440 A CA -0.524 51.521 52.037 0.013 0.000 0.822 440 A CB 0.662 19.672 19.000 0.015 0.000 1.130 440 A HN 0.155 nan 8.150 nan 0.000 0.496 441 L N 1.609 122.844 121.223 0.020 0.000 2.514 441 L HA 0.022 4.367 4.340 0.007 0.000 0.280 441 L C 0.789 177.691 176.870 0.053 0.000 1.223 441 L CA 0.488 55.346 54.840 0.030 0.000 0.864 441 L CB 0.389 42.461 42.059 0.021 0.000 1.118 441 L HN 0.695 nan 8.230 nan 0.000 0.494 442 L N 3.170 124.441 121.223 0.081 0.000 2.948 442 L HA 0.281 4.625 4.340 0.007 0.000 0.259 442 L C -0.760 176.220 176.870 0.183 0.000 1.136 442 L CA 0.293 55.196 54.840 0.105 0.000 0.959 442 L CB -0.308 41.813 42.059 0.102 0.000 1.370 442 L HN 0.832 nan 8.230 nan 0.000 0.552 443 H N -0.609 118.479 119.070 0.031 0.000 3.093 443 H HA 0.584 5.143 4.556 0.005 0.000 0.312 443 H C -1.543 173.794 175.328 0.015 0.000 1.213 443 H CA -0.326 55.739 56.048 0.029 0.000 1.366 443 H CB 1.347 31.136 29.762 0.045 0.000 1.998 443 H HN 0.029 nan 8.280 nan 0.000 0.522 444 A N 2.992 125.578 122.820 -0.390 0.000 2.414 444 A HA 0.670 4.994 4.320 0.007 0.000 0.306 444 A C -1.309 175.978 177.584 -0.495 0.000 1.054 444 A CA -0.636 51.205 52.037 -0.327 0.000 0.724 444 A CB 1.940 20.850 19.000 -0.149 0.000 1.267 444 A HN 0.537 nan 8.150 nan 0.000 0.418 445 Q N 1.807 121.410 119.800 -0.328 0.000 2.309 445 Q HA 0.486 4.830 4.340 0.007 0.000 0.254 445 Q C -2.991 172.923 176.000 -0.143 0.000 0.938 445 Q CA -1.559 54.098 55.803 -0.244 0.000 0.789 445 Q CB 2.070 30.660 28.738 -0.247 0.000 1.313 445 Q HN 0.406 nan 8.270 nan 0.000 0.438 446 P HA 0.040 nan 4.420 nan 0.000 0.260 446 P C 0.399 177.680 177.300 -0.032 0.000 1.185 446 P CA 0.422 63.494 63.100 -0.048 0.000 0.763 446 P CB 0.499 32.187 31.700 -0.020 0.000 0.776 447 I N 3.524 124.073 120.570 -0.035 0.000 2.423 447 I HA -0.245 3.929 4.170 0.007 0.000 0.254 447 I C 2.084 178.235 176.117 0.056 0.000 1.151 447 I CA 1.144 62.446 61.300 0.004 0.000 1.421 447 I CB -0.431 37.560 38.000 -0.014 0.000 1.079 447 I HN 0.402 nan 8.210 nan 0.000 0.431 448 I N 1.131 121.723 120.570 0.037 0.000 2.208 448 I HA -0.284 3.890 4.170 0.007 0.000 0.245 448 I C 2.240 178.387 176.117 0.050 0.000 1.097 448 I CA 2.157 63.482 61.300 0.043 0.000 1.363 448 I CB -0.393 37.622 38.000 0.025 0.000 1.051 448 I HN 0.189 nan 8.210 nan 0.000 0.413 449 S N 0.125 115.854 115.700 0.047 0.000 2.634 449 S HA 0.348 4.823 4.470 0.007 0.000 0.221 449 S C 0.731 175.383 174.600 0.088 0.000 0.952 449 S CA -0.439 57.794 58.200 0.055 0.000 0.930 449 S CB -1.155 62.072 63.200 0.046 0.000 0.780 449 S HN 0.385 nan 8.310 nan 0.000 0.498 450 I N 3.139 123.780 120.570 0.117 0.000 2.505 450 I HA 0.158 4.332 4.170 0.007 0.000 0.287 450 I C 1.547 177.734 176.117 0.118 0.000 1.104 450 I CA -0.685 60.725 61.300 0.183 0.000 1.387 450 I CB 0.708 38.874 38.000 0.277 0.000 1.404 450 I HN 0.099 nan 8.210 nan 0.000 0.528 451 R N 4.608 125.167 120.500 0.098 0.000 2.075 451 R HA 0.102 4.447 4.340 0.007 0.000 0.232 451 R C 0.090 176.351 176.300 -0.065 0.000 1.126 451 R CA 0.870 56.979 56.100 0.016 0.000 0.963 451 R CB -0.248 30.062 30.300 0.017 0.000 0.858 451 R HN 0.472 nan 8.270 nan 0.000 0.435 452 V N -1.041 118.852 119.914 -0.035 0.000 3.177 452 V HA 0.289 4.414 4.120 0.007 0.000 0.287 452 V C -1.761 174.336 176.094 0.006 0.000 1.465 452 V CA -1.046 61.144 62.300 -0.184 0.000 1.020 452 V CB 2.301 34.042 31.823 -0.137 0.000 1.152 452 V HN 0.445 nan 8.190 nan 0.000 0.448 453 W N 1.484 122.798 121.300 0.023 0.000 3.165 453 W HA 1.005 5.668 4.660 0.005 0.000 0.351 453 W C -0.136 176.378 176.519 -0.009 0.000 1.164 453 W CA -1.040 56.297 57.345 -0.014 0.000 1.074 453 W CB 1.033 30.557 29.460 0.107 0.000 1.499 453 W HN 1.160 nan 8.180 nan 0.000 0.600 454 G N -0.168 108.862 108.800 0.383 0.000 2.411 454 G HA2 0.583 4.547 3.960 0.007 0.000 0.295 454 G HA3 0.583 4.547 3.960 0.007 0.000 0.295 454 G C -1.806 173.238 174.900 0.239 0.000 1.542 454 G CA -0.179 45.071 45.100 0.251 0.000 0.814 454 G HN 1.655 nan 8.290 nan 0.000 0.557 455 V N -1.067 118.980 119.914 0.222 0.000 3.046 455 V HA 0.967 5.092 4.120 0.007 0.000 0.316 455 V C 0.772 176.933 176.094 0.112 0.000 1.104 455 V CA -0.326 62.092 62.300 0.196 0.000 1.006 455 V CB 1.798 33.737 31.823 0.194 0.000 1.058 455 V HN 1.881 nan 8.190 nan 0.000 0.440 456 G N 1.473 110.327 108.800 0.089 0.000 2.363 456 G HA2 0.157 4.121 3.960 0.007 0.000 0.285 456 G HA3 0.157 4.121 3.960 0.007 0.000 0.285 456 G C 0.575 175.489 174.900 0.023 0.000 1.084 456 G CA -0.039 45.087 45.100 0.043 0.000 1.216 456 G HN 0.929 nan 8.290 nan 0.000 0.429 457 R N 1.512 122.025 120.500 0.022 0.000 2.105 457 R HA -0.074 4.271 4.340 0.007 0.000 0.239 457 R C 0.765 177.059 176.300 -0.010 0.000 1.135 457 R CA 0.846 56.954 56.100 0.013 0.000 0.967 457 R CB -0.039 30.270 30.300 0.014 0.000 0.861 457 R HN 0.564 nan 8.270 nan 0.000 0.442 458 D N 0.820 121.205 120.400 -0.024 0.000 2.383 458 D HA -0.064 4.581 4.640 0.007 0.000 0.233 458 D C 0.085 176.343 176.300 -0.069 0.000 1.233 458 D CA 0.628 54.600 54.000 -0.047 0.000 0.881 458 D CB 0.477 41.240 40.800 -0.062 0.000 1.212 458 D HN 0.179 nan 8.370 nan 0.000 0.467 459 S N -0.754 114.900 115.700 -0.076 0.000 2.562 459 S HA 0.399 4.873 4.470 0.007 0.000 0.281 459 S C 1.072 175.561 174.600 -0.185 0.000 1.333 459 S CA -0.229 57.916 58.200 -0.093 0.000 1.052 459 S CB 1.165 64.326 63.200 -0.065 0.000 0.884 459 S HN 0.809 nan 8.310 nan 0.000 0.506 460 G N 1.293 109.965 108.800 -0.214 0.000 2.350 460 G HA2 -0.230 3.734 3.960 0.007 0.000 0.298 460 G HA3 -0.230 3.734 3.960 0.007 0.000 0.298 460 G C 0.165 174.672 174.900 -0.656 0.000 1.037 460 G CA 0.234 45.062 45.100 -0.453 0.000 1.074 460 G HN 0.819 nan 8.290 nan 0.000 0.511 461 R N -0.348 119.989 120.500 -0.271 0.000 2.508 461 R HA 0.183 4.528 4.340 0.007 0.000 0.420 461 R C 1.551 177.839 176.300 -0.021 0.000 0.866 461 R CA 0.489 56.503 56.100 -0.143 0.000 1.103 461 R CB 0.099 30.335 30.300 -0.107 0.000 1.657 461 R HN 0.450 nan 8.270 nan 0.000 0.562 462 E N -0.472 119.723 120.200 -0.009 0.000 2.489 462 E HA 0.049 4.404 4.350 0.007 0.000 0.193 462 E C 0.532 177.171 176.600 0.066 0.000 1.057 462 E CA 0.021 56.442 56.400 0.036 0.000 0.866 462 E CB 0.281 29.996 29.700 0.025 0.000 0.916 462 E HN -0.040 nan 8.360 nan 0.000 0.500 463 R N 1.087 121.639 120.500 0.087 0.000 2.300 463 R HA 0.177 4.521 4.340 0.007 0.000 0.199 463 R C -0.148 176.244 176.300 0.154 0.000 0.920 463 R CA 0.060 56.230 56.100 0.116 0.000 1.046 463 R CB 0.077 30.460 30.300 0.138 0.000 0.984 463 R HN 0.213 nan 8.270 nan 0.000 0.493 464 D N 0.559 121.051 120.400 0.154 0.000 2.280 464 D HA 0.096 4.740 4.640 0.007 0.000 0.243 464 D C -0.855 175.603 176.300 0.264 0.000 1.129 464 D CA -0.144 53.969 54.000 0.189 0.000 0.848 464 D CB 1.081 41.957 40.800 0.127 0.000 1.107 464 D HN -0.116 nan 8.370 nan 0.000 0.471 465 F N 2.058 122.112 119.950 0.173 0.000 2.482 465 F HA 0.539 5.070 4.527 0.007 0.000 0.331 465 F C -0.968 175.031 175.800 0.333 0.000 1.115 465 F CA -0.856 57.266 58.000 0.203 0.000 0.955 465 F CB 1.436 40.511 39.000 0.125 0.000 1.136 465 F HN 0.315 nan 8.300 nan 0.000 0.452 466 A N 5.356 127.816 122.820 -0.600 0.000 2.374 466 A HA 0.769 5.094 4.320 0.007 0.000 0.317 466 A C -2.066 175.142 177.584 -0.627 0.000 1.094 466 A CA -0.528 51.257 52.037 -0.420 0.000 0.765 466 A CB 0.998 19.894 19.000 -0.174 0.000 1.268 466 A HN 0.979 nan 8.150 nan 0.000 0.438 467 Y N -0.637 119.547 120.300 -0.194 0.000 2.534 467 Y HA 0.703 5.256 4.550 0.005 0.000 0.345 467 Y C -1.440 174.539 175.900 0.132 0.000 1.031 467 Y CA -1.451 56.664 58.100 0.024 0.000 1.022 467 Y CB 1.096 39.667 38.460 0.186 0.000 1.292 467 Y HN 0.418 nan 8.280 nan 0.000 0.459 468 V N 3.396 123.444 119.914 0.223 0.000 2.417 468 V HA 0.949 5.073 4.120 0.007 0.000 0.291 468 V C -0.218 176.012 176.094 0.225 0.000 1.024 468 V CA -0.118 62.238 62.300 0.092 0.000 0.861 468 V CB 0.681 32.521 31.823 0.027 0.000 0.985 468 V HN 1.170 nan 8.190 nan 0.000 0.436 469 A N 4.446 127.373 122.820 0.179 0.000 2.572 469 A HA 0.788 5.112 4.320 0.007 0.000 0.295 469 A C -0.565 177.070 177.584 0.084 0.000 1.072 469 A CA -0.909 51.246 52.037 0.197 0.000 0.691 469 A CB 1.506 20.720 19.000 0.356 0.000 1.291 469 A HN 0.816 nan 8.150 nan 0.000 0.404 470 R N 1.205 121.742 120.500 0.061 0.000 2.543 470 R HA 0.182 4.526 4.340 0.007 0.000 0.277 470 R C -0.645 175.673 176.300 0.030 0.000 1.074 470 R CA -0.235 55.875 56.100 0.016 0.000 1.076 470 R CB 0.533 30.842 30.300 0.015 0.000 0.993 470 R HN 0.775 nan 8.270 nan 0.000 0.459 471 D N 3.612 123.999 120.400 -0.021 0.000 2.312 471 D HA 0.007 4.651 4.640 0.007 0.000 0.252 471 D C 0.365 176.669 176.300 0.008 0.000 1.150 471 D CA -0.252 53.738 54.000 -0.016 0.000 0.870 471 D CB 1.112 41.840 40.800 -0.120 0.000 1.153 471 D HN 0.441 nan 8.370 nan 0.000 0.457 472 K N 3.406 123.831 120.400 0.043 0.000 2.032 472 K HA -0.176 4.148 4.320 0.007 0.000 0.218 472 K C 1.834 178.446 176.600 0.020 0.000 1.054 472 K CA 1.471 57.780 56.287 0.038 0.000 0.941 472 K CB -0.585 31.948 32.500 0.055 0.000 0.720 472 K HN 0.544 nan 8.250 nan 0.000 0.449 473 L N 0.171 121.403 121.223 0.015 0.000 1.995 473 L HA -0.066 4.279 4.340 0.007 0.000 0.206 473 L C 2.497 179.367 176.870 -0.001 0.000 1.098 473 L CA 1.675 56.520 54.840 0.008 0.000 0.762 473 L CB -1.650 40.415 42.059 0.010 0.000 0.900 473 L HN 0.173 nan 8.230 nan 0.000 0.441 474 T N -3.144 111.403 114.554 -0.011 0.000 3.139 474 T HA -0.139 4.215 4.350 0.007 0.000 0.267 474 T C 0.936 175.625 174.700 -0.019 0.000 1.164 474 T CA 0.372 62.464 62.100 -0.014 0.000 1.075 474 T CB -0.327 68.530 68.868 -0.020 0.000 0.904 474 T HN 0.417 nan 8.240 nan 0.000 0.540 475 Q N -0.873 118.915 119.800 -0.019 0.000 2.468 475 Q HA -0.189 4.155 4.340 0.007 0.000 0.256 475 Q C -0.105 175.878 176.000 -0.028 0.000 0.984 475 Q CA 0.945 56.739 55.803 -0.016 0.000 1.110 475 Q CB -2.048 26.686 28.738 -0.005 0.000 1.527 475 Q HN 0.778 nan 8.270 nan 0.000 0.535 476 M N 0.348 119.915 119.600 -0.056 0.000 2.423 476 M HA 0.399 4.883 4.480 0.007 0.000 0.335 476 M C -0.400 175.837 176.300 -0.105 0.000 1.177 476 M CA -0.602 54.654 55.300 -0.073 0.000 1.038 476 M CB 0.865 33.413 32.600 -0.087 0.000 1.641 476 M HN 0.164 nan 8.290 nan 0.000 0.455 477 L N 5.129 126.305 121.223 -0.078 0.000 2.369 477 L HA 0.293 4.637 4.340 0.007 0.000 0.279 477 L C -0.406 176.373 176.870 -0.151 0.000 1.108 477 L CA 0.124 54.913 54.840 -0.086 0.000 0.852 477 L CB 0.181 42.214 42.059 -0.043 0.000 1.169 477 L HN 0.654 nan 8.230 nan 0.000 0.452 478 K N 2.591 122.833 120.400 -0.264 0.000 2.259 478 K HA 0.442 4.766 4.320 0.007 0.000 0.252 478 K C -1.114 175.245 176.600 -0.402 0.000 0.936 478 K CA -0.665 55.372 56.287 -0.417 0.000 0.810 478 K CB 2.411 34.329 32.500 -0.969 0.000 1.143 478 K HN 0.527 nan 8.250 nan 0.000 0.427 479 C N 4.687 123.817 119.300 -0.284 0.000 2.225 479 C HA 0.321 4.785 4.460 0.007 0.000 0.323 479 C C -0.277 174.528 174.990 -0.307 0.000 1.164 479 C CA -0.617 58.249 59.018 -0.254 0.000 1.565 479 C CB -1.158 26.512 27.740 -0.116 0.000 2.124 479 C HN 0.699 nan 8.230 nan 0.000 0.461 480 H N 4.270 123.145 119.070 -0.325 0.000 2.690 480 H HA 0.337 4.896 4.556 0.005 0.000 0.314 480 H C 0.077 175.157 175.328 -0.413 0.000 1.069 480 H CA 0.171 55.992 56.048 -0.378 0.000 1.436 480 H CB 1.224 30.667 29.762 -0.532 0.000 1.462 480 H HN 0.483 nan 8.280 nan 0.000 0.511 481 V N 5.080 124.782 119.914 -0.354 0.000 2.612 481 V HA 0.358 4.482 4.120 0.007 0.000 0.301 481 V C -0.268 175.535 176.094 -0.485 0.000 1.046 481 V CA -0.460 61.693 62.300 -0.245 0.000 0.946 481 V CB 1.171 32.925 31.823 -0.114 0.000 1.003 481 V HN 0.500 nan 8.190 nan 0.000 0.459 482 F N 1.831 121.875 119.950 0.156 0.000 2.599 482 F HA 0.619 5.150 4.527 0.006 0.000 0.311 482 F C 0.026 175.927 175.800 0.169 0.000 1.076 482 F CA -0.800 57.316 58.000 0.193 0.000 0.937 482 F CB 1.988 41.160 39.000 0.288 0.000 1.282 482 F HN 0.235 nan 8.300 nan 0.000 0.460 483 R N 1.786 122.477 120.500 0.319 0.000 2.265 483 R HA 0.678 5.022 4.340 0.007 0.000 0.328 483 R C -1.568 174.862 176.300 0.217 0.000 0.969 483 R CA -0.348 55.890 56.100 0.230 0.000 0.832 483 R CB 0.643 31.044 30.300 0.168 0.000 1.139 483 R HN 0.835 nan 8.270 nan 0.000 0.457 484 C N 2.731 122.138 119.300 0.178 0.000 2.370 484 C HA 0.250 4.714 4.460 0.007 0.000 0.354 484 C C 1.784 176.834 174.990 0.101 0.000 1.218 484 C CA -0.745 58.345 59.018 0.120 0.000 2.154 484 C CB 1.376 29.141 27.740 0.042 0.000 2.391 484 C HN 0.937 nan 8.230 nan 0.000 0.540 485 E N 1.282 121.538 120.200 0.094 0.000 2.051 485 E HA 0.027 4.382 4.350 0.007 0.000 0.189 485 E C 1.138 177.781 176.600 0.072 0.000 0.979 485 E CA 0.909 57.357 56.400 0.081 0.000 0.803 485 E CB 0.093 29.838 29.700 0.074 0.000 0.761 485 E HN 0.861 nan 8.360 nan 0.000 0.451 486 A N 1.819 124.685 122.820 0.077 0.000 2.280 486 A HA 0.322 4.646 4.320 0.007 0.000 0.268 486 A C -2.310 175.297 177.584 0.039 0.000 1.111 486 A CA -1.113 50.964 52.037 0.067 0.000 0.814 486 A CB -0.165 18.898 19.000 0.105 0.000 1.093 486 A HN 0.191 nan 8.150 nan 0.000 0.498 487 P HA 0.224 nan 4.420 nan 0.000 0.276 487 P C 0.429 177.702 177.300 -0.045 0.000 1.230 487 P CA 0.491 63.598 63.100 0.012 0.000 0.776 487 P CB 1.238 32.950 31.700 0.019 0.000 0.888 488 A N 4.827 127.637 122.820 -0.017 0.000 1.978 488 A HA -0.234 4.090 4.320 0.007 0.000 0.220 488 A C 1.863 179.390 177.584 -0.094 0.000 1.170 488 A CA 1.974 53.984 52.037 -0.046 0.000 0.636 488 A CB -1.046 18.038 19.000 0.140 0.000 0.810 488 A HN 0.638 nan 8.150 nan 0.000 0.448 489 K N 0.053 120.444 120.400 -0.015 0.000 2.360 489 K HA -0.118 4.206 4.320 0.007 0.000 0.201 489 K C 1.287 177.847 176.600 -0.067 0.000 1.046 489 K CA 1.506 57.794 56.287 0.002 0.000 0.945 489 K CB -0.409 32.116 32.500 0.041 0.000 0.750 489 K HN 0.323 nan 8.250 nan 0.000 0.464 490 N N 1.157 119.783 118.700 -0.122 0.000 2.104 490 N HA -0.090 4.654 4.740 0.007 0.000 0.190 490 N C 1.588 176.935 175.510 -0.271 0.000 1.024 490 N CA 1.356 54.337 53.050 -0.115 0.000 0.853 490 N CB -0.148 38.321 38.487 -0.031 0.000 1.008 490 N HN 0.293 nan 8.380 nan 0.000 0.424 491 I N 0.193 120.378 120.570 -0.642 0.000 2.235 491 I HA -0.119 4.055 4.170 0.007 0.000 0.241 491 I C 2.289 178.000 176.117 -0.677 0.000 1.085 491 I CA 0.711 61.396 61.300 -1.025 0.000 1.378 491 I CB -0.544 36.430 38.000 -1.710 0.000 1.076 491 I HN 0.038 nan 8.210 nan 0.000 0.415 492 A N 1.425 123.966 122.820 -0.465 0.000 1.852 492 A HA -0.289 4.035 4.320 0.007 0.000 0.217 492 A C 2.412 179.942 177.584 -0.090 0.000 1.215 492 A CA 3.164 55.041 52.037 -0.267 0.000 0.641 492 A CB -1.483 17.625 19.000 0.180 0.000 0.838 492 A HN 0.426 nan 8.150 nan 0.000 0.450 493 T N -0.461 114.139 114.554 0.077 0.000 2.685 493 T HA -0.181 4.174 4.350 0.007 0.000 0.268 493 T C 2.160 176.886 174.700 0.044 0.000 1.034 493 T CA 1.846 64.029 62.100 0.139 0.000 1.149 493 T CB -0.472 68.433 68.868 0.061 0.000 0.860 493 T HN 0.474 nan 8.240 nan 0.000 0.449 494 S N 0.078 115.734 115.700 -0.073 0.000 2.447 494 S HA 0.125 4.600 4.470 0.007 0.000 0.233 494 S C 1.809 176.314 174.600 -0.158 0.000 1.006 494 S CA 0.485 58.647 58.200 -0.064 0.000 0.957 494 S CB -0.323 62.889 63.200 0.021 0.000 0.773 494 S HN 0.407 nan 8.310 nan 0.000 0.507 495 L N -0.065 120.933 121.223 -0.376 0.000 2.307 495 L HA 0.080 4.424 4.340 0.007 0.000 0.211 495 L C 2.318 178.979 176.870 -0.348 0.000 1.099 495 L CA 0.563 55.035 54.840 -0.615 0.000 0.816 495 L CB -0.405 40.756 42.059 -1.497 0.000 0.952 495 L HN 0.367 nan 8.230 nan 0.000 0.455 496 H N 0.325 119.373 119.070 -0.038 0.000 2.353 496 H HA -0.165 4.396 4.556 0.008 0.000 0.300 496 H C 1.964 177.355 175.328 0.105 0.000 1.090 496 H CA 1.628 57.807 56.048 0.218 0.000 1.327 496 H CB 0.139 30.039 29.762 0.229 0.000 1.383 496 H HN 0.422 nan 8.280 nan 0.000 0.508 497 E N 0.388 120.682 120.200 0.157 0.000 2.038 497 E HA -0.143 4.211 4.350 0.007 0.000 0.195 497 E C 2.359 178.993 176.600 0.057 0.000 1.000 497 E CA 0.927 57.379 56.400 0.085 0.000 0.803 497 E CB 0.057 29.782 29.700 0.041 0.000 0.750 497 E HN 0.284 nan 8.360 nan 0.000 0.448 498 I N 0.961 121.543 120.570 0.019 0.000 2.208 498 I HA -0.308 3.866 4.170 0.007 0.000 0.245 498 I C 2.434 178.576 176.117 0.042 0.000 1.097 498 I CA 1.073 62.376 61.300 0.005 0.000 1.363 498 I CB -1.177 36.797 38.000 -0.042 0.000 1.051 498 I HN 0.324 nan 8.210 nan 0.000 0.413 499 C N 0.338 119.690 119.300 0.088 0.000 2.453 499 C HA -0.105 4.359 4.460 0.007 0.000 0.277 499 C C 3.180 178.228 174.990 0.097 0.000 1.262 499 C CA 0.998 60.086 59.018 0.117 0.000 1.718 499 C CB -1.044 26.816 27.740 0.199 0.000 2.031 499 C HN 0.500 nan 8.230 nan 0.000 0.480 500 S N 0.489 116.256 115.700 0.111 0.000 2.370 500 S HA -0.238 4.236 4.470 0.007 0.000 0.226 500 S C 1.912 176.546 174.600 0.057 0.000 1.033 500 S CA 1.670 59.923 58.200 0.087 0.000 1.011 500 S CB -0.365 62.892 63.200 0.095 0.000 0.852 500 S HN 0.683 nan 8.310 nan 0.000 0.457 501 K N 0.974 121.403 120.400 0.048 0.000 2.032 501 K HA -0.055 4.269 4.320 0.007 0.000 0.209 501 K C 2.031 178.647 176.600 0.027 0.000 1.048 501 K CA 1.373 57.678 56.287 0.030 0.000 0.927 501 K CB -0.303 32.209 32.500 0.021 0.000 0.712 501 K HN 0.290 nan 8.250 nan 0.000 0.441 502 I N 0.761 121.349 120.570 0.031 0.000 2.264 502 I HA -0.270 3.904 4.170 0.007 0.000 0.248 502 I C 2.245 178.379 176.117 0.028 0.000 1.111 502 I CA 1.148 62.465 61.300 0.027 0.000 1.382 502 I CB -0.055 37.964 38.000 0.031 0.000 1.060 502 I HN 0.305 nan 8.210 nan 0.000 0.418 503 M N -0.142 119.480 119.600 0.037 0.000 2.722 503 M HA -0.043 4.441 4.480 0.007 0.000 0.238 503 M C 1.420 177.736 176.300 0.027 0.000 1.098 503 M CA 0.585 55.906 55.300 0.034 0.000 1.062 503 M CB -0.048 32.578 32.600 0.044 0.000 1.573 503 M HN 0.286 nan 8.290 nan 0.000 0.531 504 A N -0.651 122.183 122.820 0.023 0.000 2.456 504 A HA 0.153 4.477 4.320 0.007 0.000 0.237 504 A C 0.628 178.220 177.584 0.014 0.000 1.217 504 A CA -0.173 51.875 52.037 0.019 0.000 0.962 504 A CB 0.303 19.315 19.000 0.020 0.000 1.079 504 A HN 0.435 nan 8.150 nan 0.000 0.536 505 E N 0.348 120.556 120.200 0.013 0.000 2.830 505 E HA 0.433 4.788 4.350 0.007 0.000 0.225 505 E C -0.389 176.216 176.600 0.008 0.000 1.109 505 E CA -0.010 56.396 56.400 0.009 0.000 1.392 505 E CB 0.200 29.905 29.700 0.007 0.000 1.349 505 E HN 0.469 nan 8.360 nan 0.000 0.433 506 L N 0.109 121.338 121.223 0.009 0.000 3.410 506 L HA 0.229 4.574 4.340 0.007 0.000 0.309 506 L C 0.716 177.591 176.870 0.007 0.000 1.254 506 L CA -0.286 54.559 54.840 0.009 0.000 1.048 506 L CB 0.442 42.508 42.059 0.011 0.000 1.442 506 L HN 0.168 nan 8.230 nan 0.000 0.615 507 E N 0.000 120.204 120.200 0.007 0.000 2.725 507 E HA 0.000 4.354 4.350 0.007 0.000 0.291 507 E CA 0.000 56.403 56.400 0.006 0.000 0.976 507 E CB 0.000 29.703 29.700 0.005 0.000 0.812 507 E HN 0.000 nan 8.360 nan 0.000 0.440