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 3dxb_1_A DATA FIRST_RESID 343 DATA SEQUENCE PMSDKIIHLT DDSFDTDVLK ADGAILVDFW AEWCGPCKMI APILDEIADE DATA SEQUENCE YQGKLTVAKL NIDQNPGTAP KYGIRGIPTL LLFKNGEVAA TKVGALSKGQ DATA SEQUENCE LKEFLDANLA GSAMESTVMV LRNMVDPKDI DDDLEGEVTE ECGKFGAVNR DATA SEQUENCE VIIYQEKQGE EEDAEIIVKI FVEFSIASET HKAIQALNGR WFAGRKVVAE DATA SEQUENCE VYDQERFDNS DLSA 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 343 P HA 0.000 nan 4.420 nan 0.000 0.216 343 P C 0.000 177.298 177.300 -0.003 0.000 1.155 343 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 343 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 344 M N 1.781 121.379 119.600 -0.003 0.000 2.264 344 M HA 0.241 4.723 4.480 0.003 0.000 0.340 344 M C 0.894 177.194 176.300 -0.001 0.000 1.420 344 M CA 0.437 55.735 55.300 -0.003 0.000 1.254 344 M CB 0.974 33.572 32.600 -0.004 0.000 1.575 344 M HN 0.425 nan 8.290 nan 0.000 0.452 345 S N 1.564 117.265 115.700 0.002 0.000 2.667 345 S HA 0.458 4.930 4.470 0.003 0.000 0.292 345 S C -0.401 174.206 174.600 0.011 0.000 1.108 345 S CA -0.899 57.304 58.200 0.006 0.000 0.992 345 S CB 1.259 64.463 63.200 0.007 0.000 1.269 345 S HN 0.570 nan 8.310 nan 0.000 0.528 346 D N 0.236 120.651 120.400 0.024 0.000 2.325 346 D HA 0.373 5.014 4.640 0.003 0.000 0.251 346 D C -0.138 176.179 176.300 0.028 0.000 1.196 346 D CA -0.146 53.880 54.000 0.044 0.000 0.866 346 D CB 1.115 41.978 40.800 0.104 0.000 1.101 346 D HN 0.395 nan 8.370 nan 0.000 0.476 347 K N 2.424 122.823 120.400 -0.003 0.000 2.404 347 K HA 0.316 4.638 4.320 0.003 0.000 0.194 347 K C 0.146 176.704 176.600 -0.071 0.000 1.023 347 K CA -0.077 56.195 56.287 -0.025 0.000 1.094 347 K CB 0.188 32.676 32.500 -0.020 0.000 0.841 347 K HN 0.499 nan 8.250 nan 0.000 0.523 348 I N 1.520 122.020 120.570 -0.117 0.000 2.428 348 I HA 0.158 4.330 4.170 0.003 0.000 0.289 348 I C 0.043 175.922 176.117 -0.396 0.000 1.019 348 I CA -0.565 60.569 61.300 -0.277 0.000 1.351 348 I CB 1.061 38.833 38.000 -0.380 0.000 1.412 348 I HN -0.108 nan 8.210 nan 0.000 0.513 349 I N 5.884 126.253 120.570 -0.336 0.000 2.352 349 I HA 0.117 4.289 4.170 0.003 0.000 0.290 349 I C 0.036 175.949 176.117 -0.340 0.000 1.036 349 I CA -0.358 60.789 61.300 -0.255 0.000 1.336 349 I CB 0.105 38.006 38.000 -0.165 0.000 1.407 349 I HN 0.435 nan 8.210 nan 0.000 0.497 350 H N 7.692 126.750 119.070 -0.020 0.000 2.690 350 H HA 0.377 4.934 4.556 0.003 0.000 0.289 350 H C -0.193 175.149 175.328 0.023 0.000 1.089 350 H CA -0.455 55.603 56.048 0.018 0.000 1.299 350 H CB 0.801 30.584 29.762 0.035 0.000 1.405 350 H HN 0.402 nan 8.280 nan 0.000 0.463 351 L N 2.685 123.968 121.223 0.101 0.000 2.421 351 L HA 0.299 4.640 4.340 0.003 0.000 0.263 351 L C 1.156 178.095 176.870 0.115 0.000 1.122 351 L CA -0.436 54.453 54.840 0.082 0.000 0.804 351 L CB 1.072 43.176 42.059 0.076 0.000 1.150 351 L HN 0.594 nan 8.230 nan 0.000 0.457 352 T N -4.188 110.433 114.554 0.113 0.000 2.888 352 T HA 0.280 4.632 4.350 0.003 0.000 0.288 352 T C 0.342 175.121 174.700 0.132 0.000 1.063 352 T CA -0.784 61.376 62.100 0.100 0.000 1.010 352 T CB 1.725 70.636 68.868 0.072 0.000 1.214 352 T HN 0.420 nan 8.240 nan 0.000 0.533 353 D N 0.449 120.903 120.400 0.091 0.000 2.117 353 D HA -0.068 4.574 4.640 0.003 0.000 0.197 353 D C 1.440 177.807 176.300 0.111 0.000 0.987 353 D CA 1.255 55.306 54.000 0.085 0.000 0.829 353 D CB -0.197 40.629 40.800 0.044 0.000 0.961 353 D HN 0.566 nan 8.370 nan 0.000 0.460 354 D N -0.470 119.982 120.400 0.086 0.000 2.219 354 D HA -0.086 4.556 4.640 0.003 0.000 0.205 354 D C 1.990 178.342 176.300 0.086 0.000 0.970 354 D CA 0.880 54.926 54.000 0.076 0.000 0.851 354 D CB -0.172 40.660 40.800 0.052 0.000 0.943 354 D HN 0.208 nan 8.370 nan 0.000 0.488 355 S N -0.969 114.788 115.700 0.095 0.000 2.548 355 S HA 0.003 4.475 4.470 0.003 0.000 0.215 355 S C 1.770 176.408 174.600 0.064 0.000 0.976 355 S CA -0.441 57.798 58.200 0.064 0.000 0.908 355 S CB -0.414 62.810 63.200 0.041 0.000 0.781 355 S HN 0.125 nan 8.310 nan 0.000 0.519 356 F N 3.090 123.027 119.950 -0.022 0.000 2.126 356 F HA -0.077 4.451 4.527 0.003 0.000 0.299 356 F C 1.994 177.754 175.800 -0.068 0.000 1.096 356 F CA 1.972 59.940 58.000 -0.053 0.000 1.255 356 F CB -0.534 38.459 39.000 -0.013 0.000 0.997 356 F HN 0.360 nan 8.300 nan 0.000 0.479 357 D N -0.940 119.549 120.400 0.148 0.000 2.092 357 D HA -0.193 4.449 4.640 0.003 0.000 0.193 357 D C 2.050 178.314 176.300 -0.060 0.000 0.994 357 D CA 2.353 56.394 54.000 0.068 0.000 0.828 357 D CB -0.312 40.550 40.800 0.103 0.000 0.963 357 D HN 0.269 nan 8.370 nan 0.000 0.450 358 T N -0.204 114.322 114.554 -0.047 0.000 2.708 358 T HA -0.126 4.226 4.350 0.003 0.000 0.266 358 T C 1.266 175.889 174.700 -0.128 0.000 1.037 358 T CA 1.482 63.543 62.100 -0.065 0.000 1.146 358 T CB -0.386 68.461 68.868 -0.035 0.000 0.865 358 T HN 0.168 nan 8.240 nan 0.000 0.435 359 D N 0.157 120.448 120.400 -0.182 0.000 2.183 359 D HA 0.034 4.676 4.640 0.003 0.000 0.203 359 D C 2.052 178.141 176.300 -0.351 0.000 0.969 359 D CA 0.532 54.394 54.000 -0.231 0.000 0.842 359 D CB 0.032 40.701 40.800 -0.219 0.000 0.957 359 D HN 0.266 nan 8.370 nan 0.000 0.484 360 V N -0.226 119.361 119.914 -0.545 0.000 2.854 360 V HA 0.071 4.193 4.120 0.003 0.000 0.236 360 V C 2.275 178.069 176.094 -0.500 0.000 1.157 360 V CA 0.206 62.074 62.300 -0.720 0.000 1.187 360 V CB 0.052 30.987 31.823 -1.480 0.000 0.949 360 V HN 0.046 nan 8.190 nan 0.000 0.488 361 L N -0.194 120.790 121.223 -0.399 0.000 2.179 361 L HA 0.042 4.383 4.340 0.003 0.000 0.208 361 L C 1.557 178.390 176.870 -0.060 0.000 1.096 361 L CA 1.311 56.061 54.840 -0.150 0.000 0.779 361 L CB -0.256 41.797 42.059 -0.010 0.000 0.922 361 L HN 0.233 nan 8.230 nan 0.000 0.443 362 K N 0.277 120.628 120.400 -0.081 0.000 2.681 362 K HA 0.346 4.667 4.320 0.003 0.000 0.211 362 K C 0.038 176.604 176.600 -0.057 0.000 1.075 362 K CA -0.359 55.902 56.287 -0.043 0.000 1.141 362 K CB 0.780 33.264 32.500 -0.027 0.000 0.896 362 K HN 0.098 nan 8.250 nan 0.000 0.470 363 A N 0.799 123.570 122.820 -0.081 0.000 2.293 363 A HA 0.266 4.587 4.320 0.003 0.000 0.302 363 A C -0.579 176.980 177.584 -0.043 0.000 1.119 363 A CA -0.620 51.370 52.037 -0.078 0.000 0.823 363 A CB 0.511 19.438 19.000 -0.123 0.000 1.097 363 A HN 0.116 nan 8.150 nan 0.000 0.491 364 D N 0.723 121.101 120.400 -0.037 0.000 2.312 364 D HA 0.480 5.122 4.640 0.003 0.000 0.252 364 D C 0.917 177.206 176.300 -0.019 0.000 1.150 364 D CA 1.888 55.875 54.000 -0.022 0.000 0.870 364 D CB 0.959 41.747 40.800 -0.020 0.000 1.153 364 D HN 1.141 nan 8.370 nan 0.000 0.457 365 G N 1.552 110.348 108.800 -0.007 0.000 2.860 365 G HA2 0.056 4.017 3.960 0.003 0.000 0.553 365 G HA3 0.056 4.017 3.960 0.003 0.000 0.553 365 G C -0.014 174.889 174.900 0.005 0.000 1.439 365 G CA -0.445 44.654 45.100 -0.001 0.000 0.879 365 G HN 0.734 nan 8.290 nan 0.000 0.545 366 A N 0.082 122.909 122.820 0.012 0.000 2.520 366 A HA 0.531 4.853 4.320 0.003 0.000 0.245 366 A C 0.549 178.142 177.584 0.016 0.000 1.072 366 A CA 0.361 52.411 52.037 0.023 0.000 0.761 366 A CB -0.056 18.951 19.000 0.011 0.000 1.004 366 A HN 1.239 nan 8.150 nan 0.000 0.499 367 I N 3.241 123.837 120.570 0.043 0.000 2.436 367 I HA 0.277 4.449 4.170 0.003 0.000 0.289 367 I C -0.629 175.534 176.117 0.077 0.000 1.010 367 I CA -0.642 60.666 61.300 0.013 0.000 1.098 367 I CB 1.218 39.178 38.000 -0.067 0.000 1.266 367 I HN 0.574 nan 8.210 nan 0.000 0.434 368 L N 7.912 129.149 121.223 0.025 0.000 2.255 368 L HA 0.460 4.801 4.340 0.003 0.000 0.289 368 L C -0.530 176.349 176.870 0.015 0.000 1.046 368 L CA -0.197 54.675 54.840 0.052 0.000 0.816 368 L CB 1.190 43.255 42.059 0.010 0.000 1.197 368 L HN 0.334 nan 8.230 nan 0.000 0.427 369 V N 4.255 124.219 119.914 0.083 0.000 2.407 369 V HA 0.318 4.440 4.120 0.003 0.000 0.278 369 V C -0.419 175.650 176.094 -0.041 0.000 1.037 369 V CA -0.574 61.709 62.300 -0.029 0.000 0.900 369 V CB 1.437 33.264 31.823 0.008 0.000 0.983 369 V HN 0.738 nan 8.190 nan 0.000 0.459 370 D N 4.000 124.326 120.400 -0.124 0.000 2.392 370 D HA 0.390 5.032 4.640 0.003 0.000 0.228 370 D C -0.850 175.440 176.300 -0.017 0.000 1.074 370 D CA -0.304 53.679 54.000 -0.028 0.000 0.838 370 D CB 0.676 41.435 40.800 -0.067 0.000 1.067 370 D HN 0.267 nan 8.370 nan 0.000 0.511 371 F N 5.261 125.310 119.950 0.164 0.000 2.404 371 F HA 0.422 4.951 4.527 0.002 0.000 0.358 371 F C 0.211 176.122 175.800 0.185 0.000 1.120 371 F CA -0.454 57.642 58.000 0.160 0.000 1.144 371 F CB 0.567 39.615 39.000 0.080 0.000 1.133 371 F HN 0.323 nan 8.300 nan 0.000 0.495 372 W N 2.432 123.751 121.300 0.032 0.000 3.003 372 W HA 0.893 5.554 4.660 0.002 0.000 0.362 372 W C -1.999 174.394 176.519 -0.210 0.000 1.213 372 W CA -1.788 55.495 57.345 -0.102 0.000 1.157 372 W CB 1.298 30.695 29.460 -0.105 0.000 1.493 372 W HN 0.662 nan 8.180 nan 0.000 0.589 373 A N 0.333 122.869 122.820 -0.472 0.000 2.606 373 A HA 0.423 4.744 4.320 0.003 0.000 0.293 373 A C 0.425 177.670 177.584 -0.566 0.000 1.082 373 A CA -0.408 51.054 52.037 -0.960 0.000 0.685 373 A CB 1.759 19.921 19.000 -1.397 0.000 1.284 373 A HN 0.619 nan 8.150 nan 0.000 0.408 374 E N 0.854 120.768 120.200 -0.476 0.000 2.150 374 E HA -0.126 4.226 4.350 0.003 0.000 0.193 374 E C 1.328 177.941 176.600 0.022 0.000 0.985 374 E CA 1.701 58.097 56.400 -0.006 0.000 0.814 374 E CB -0.015 29.719 29.700 0.056 0.000 0.752 374 E HN 0.890 nan 8.360 nan 0.000 0.466 375 W N 0.181 121.516 121.300 0.059 0.000 2.937 375 W HA 0.126 4.787 4.660 0.002 0.000 0.245 375 W C 0.795 177.354 176.519 0.067 0.000 1.306 375 W CA -0.481 56.895 57.345 0.051 0.000 1.470 375 W CB -1.002 28.470 29.460 0.020 0.000 1.132 375 W HN -0.083 nan 8.180 nan 0.000 0.675 376 C N 4.046 123.231 119.300 -0.193 0.000 2.416 376 C HA 0.521 4.983 4.460 0.003 0.000 0.355 376 C C 2.155 177.166 174.990 0.035 0.000 1.211 376 C CA 0.561 59.507 59.018 -0.120 0.000 1.699 376 C CB -0.269 27.245 27.740 -0.377 0.000 2.310 376 C HN 0.467 nan 8.230 nan 0.000 0.539 377 G N 6.806 115.664 108.800 0.097 0.000 2.433 377 G HA2 -0.085 3.877 3.960 0.003 0.000 0.216 377 G HA3 -0.085 3.877 3.960 0.003 0.000 0.216 377 G C -0.220 174.706 174.900 0.043 0.000 1.186 377 G CA 1.038 46.183 45.100 0.075 0.000 0.779 377 G HN 0.713 nan 8.290 nan 0.000 0.543 378 P HA -0.008 nan 4.420 nan 0.000 0.225 378 P C 1.575 178.878 177.300 0.005 0.000 1.148 378 P CA 0.686 63.798 63.100 0.020 0.000 0.779 378 P CB -0.217 31.497 31.700 0.024 0.000 0.780 379 C N 0.726 120.034 119.300 0.014 0.000 2.440 379 C HA -0.024 4.437 4.460 0.003 0.000 0.278 379 C C 2.598 177.562 174.990 -0.044 0.000 1.295 379 C CA 0.679 59.704 59.018 0.011 0.000 1.738 379 C CB -1.066 26.736 27.740 0.102 0.000 1.987 379 C HN 0.316 nan 8.230 nan 0.000 0.492 380 K N 0.465 120.854 120.400 -0.019 0.000 2.155 380 K HA -0.012 4.309 4.320 0.003 0.000 0.203 380 K C 1.957 178.530 176.600 -0.045 0.000 1.052 380 K CA 0.870 57.131 56.287 -0.044 0.000 0.948 380 K CB -0.366 32.133 32.500 -0.002 0.000 0.728 380 K HN 0.521 nan 8.250 nan 0.000 0.448 381 M N 1.288 120.873 119.600 -0.026 0.000 2.110 381 M HA -0.209 4.273 4.480 0.003 0.000 0.257 381 M C 2.313 178.587 176.300 -0.044 0.000 1.071 381 M CA 1.980 57.265 55.300 -0.026 0.000 1.096 381 M CB -0.474 32.117 32.600 -0.015 0.000 1.300 381 M HN 0.208 nan 8.290 nan 0.000 0.411 382 I N -2.908 117.628 120.570 -0.058 0.000 3.428 382 I HA 0.127 4.299 4.170 0.003 0.000 0.286 382 I C 2.161 178.216 176.117 -0.104 0.000 1.287 382 I CA 0.643 61.900 61.300 -0.072 0.000 1.396 382 I CB -0.560 37.398 38.000 -0.071 0.000 1.062 382 I HN 0.106 nan 8.210 nan 0.000 0.471 383 A N 2.769 125.509 122.820 -0.132 0.000 1.873 383 A HA -0.090 4.232 4.320 0.003 0.000 0.218 383 A C 0.258 177.765 177.584 -0.129 0.000 1.193 383 A CA 2.089 54.018 52.037 -0.181 0.000 0.629 383 A CB -2.041 16.830 19.000 -0.216 0.000 0.826 383 A HN 0.438 nan 8.150 nan 0.000 0.447 384 P HA -0.021 nan 4.420 nan 0.000 0.222 384 P C 1.307 178.577 177.300 -0.050 0.000 1.153 384 P CA 0.670 63.733 63.100 -0.062 0.000 0.798 384 P CB -0.120 31.554 31.700 -0.044 0.000 0.796 385 I N -1.286 119.253 120.570 -0.051 0.000 2.226 385 I HA -0.224 3.948 4.170 0.003 0.000 0.245 385 I C 1.930 178.021 176.117 -0.045 0.000 1.100 385 I CA 1.163 62.441 61.300 -0.037 0.000 1.374 385 I CB -0.724 37.254 38.000 -0.037 0.000 1.057 385 I HN -0.109 nan 8.210 nan 0.000 0.413 386 L N 0.421 121.599 121.223 -0.074 0.000 2.127 386 L HA -0.242 4.099 4.340 0.003 0.000 0.211 386 L C 2.056 178.883 176.870 -0.072 0.000 1.089 386 L CA 1.808 56.594 54.840 -0.089 0.000 0.757 386 L CB -1.053 40.926 42.059 -0.133 0.000 0.899 386 L HN 0.244 nan 8.230 nan 0.000 0.434 387 D N -0.593 119.767 120.400 -0.066 0.000 2.117 387 D HA -0.172 4.470 4.640 0.003 0.000 0.197 387 D C 2.121 178.411 176.300 -0.016 0.000 0.987 387 D CA 1.066 55.039 54.000 -0.045 0.000 0.829 387 D CB 0.080 40.854 40.800 -0.044 0.000 0.961 387 D HN 0.414 nan 8.370 nan 0.000 0.460 388 E N 0.205 120.402 120.200 -0.005 0.000 2.051 388 E HA -0.121 4.231 4.350 0.003 0.000 0.192 388 E C 2.229 178.867 176.600 0.063 0.000 0.991 388 E CA 0.424 56.837 56.400 0.022 0.000 0.799 388 E CB 0.064 29.777 29.700 0.022 0.000 0.748 388 E HN 0.158 nan 8.360 nan 0.000 0.449 389 I N 1.135 121.743 120.570 0.063 0.000 2.208 389 I HA -0.270 3.902 4.170 0.003 0.000 0.245 389 I C 2.436 178.631 176.117 0.130 0.000 1.097 389 I CA 1.291 62.662 61.300 0.117 0.000 1.363 389 I CB -1.380 36.596 38.000 -0.041 0.000 1.051 389 I HN 0.071 nan 8.210 nan 0.000 0.413 390 A N 0.282 123.125 122.820 0.038 0.000 1.933 390 A HA -0.206 4.116 4.320 0.003 0.000 0.218 390 A C 2.012 179.622 177.584 0.044 0.000 1.175 390 A CA 1.844 53.894 52.037 0.021 0.000 0.628 390 A CB -0.457 18.526 19.000 -0.029 0.000 0.814 390 A HN 0.397 nan 8.150 nan 0.000 0.444 391 D N -0.724 119.703 120.400 0.043 0.000 2.183 391 D HA -0.050 4.591 4.640 0.003 0.000 0.205 391 D C 1.711 178.032 176.300 0.035 0.000 0.962 391 D CA 1.110 55.128 54.000 0.029 0.000 0.849 391 D CB -0.183 40.625 40.800 0.014 0.000 0.978 391 D HN 0.636 nan 8.370 nan 0.000 0.488 392 E N -0.638 119.605 120.200 0.072 0.000 2.385 392 E HA -0.053 4.299 4.350 0.003 0.000 0.194 392 E C 0.478 177.019 176.600 -0.098 0.000 1.013 392 E CA 0.284 56.686 56.400 0.004 0.000 0.866 392 E CB 0.238 29.952 29.700 0.024 0.000 0.832 392 E HN 0.299 nan 8.360 nan 0.000 0.500 393 Y N 1.088 121.377 120.300 -0.018 0.000 2.658 393 Y HA 0.195 4.747 4.550 0.003 0.000 0.276 393 Y C 0.079 175.967 175.900 -0.021 0.000 1.167 393 Y CA -0.405 57.685 58.100 -0.018 0.000 1.230 393 Y CB 0.225 38.676 38.460 -0.014 0.000 1.144 393 Y HN -0.138 nan 8.280 nan 0.000 0.529 394 Q N 0.326 120.166 119.800 0.066 0.000 2.262 394 Q HA 0.212 4.554 4.340 0.003 0.000 0.298 394 Q C 1.192 177.199 176.000 0.012 0.000 1.083 394 Q CA 1.513 57.333 55.803 0.028 0.000 0.962 394 Q CB 0.281 29.021 28.738 0.005 0.000 1.104 394 Q HN 0.768 nan 8.270 nan 0.000 0.376 395 G N 2.848 111.657 108.800 0.015 0.000 2.279 395 G HA2 -0.313 3.649 3.960 0.003 0.000 0.223 395 G HA3 -0.313 3.649 3.960 0.003 0.000 0.223 395 G C 0.628 175.538 174.900 0.016 0.000 1.015 395 G CA 0.424 45.528 45.100 0.005 0.000 0.621 395 G HN 0.650 nan 8.290 nan 0.000 0.506 396 K N -0.919 119.507 120.400 0.044 0.000 2.450 396 K HA 0.720 5.042 4.320 0.003 0.000 0.206 396 K C 0.218 176.865 176.600 0.079 0.000 1.148 396 K CA -0.019 56.304 56.287 0.061 0.000 1.014 396 K CB 1.091 33.637 32.500 0.076 0.000 0.966 396 K HN 0.686 nan 8.250 nan 0.000 0.566 397 L N 1.203 122.478 121.223 0.086 0.000 2.549 397 L HA 0.364 4.705 4.340 0.003 0.000 0.259 397 L C -1.918 174.965 176.870 0.022 0.000 0.934 397 L CA -0.029 54.842 54.840 0.051 0.000 0.865 397 L CB 2.598 44.685 42.059 0.047 0.000 1.352 397 L HN 0.109 nan 8.230 nan 0.000 0.410 398 T N 3.286 117.832 114.554 -0.014 0.000 2.797 398 T HA 0.643 4.995 4.350 0.003 0.000 0.279 398 T C -0.577 174.083 174.700 -0.066 0.000 0.991 398 T CA -0.497 61.578 62.100 -0.042 0.000 0.979 398 T CB 1.696 70.528 68.868 -0.060 0.000 0.943 398 T HN 0.338 nan 8.240 nan 0.000 0.444 399 V N 2.556 122.419 119.914 -0.085 0.000 2.465 399 V HA 0.746 4.868 4.120 0.003 0.000 0.279 399 V C 0.255 176.251 176.094 -0.165 0.000 1.045 399 V CA -0.585 61.647 62.300 -0.114 0.000 0.938 399 V CB 0.994 32.748 31.823 -0.115 0.000 0.986 399 V HN 1.123 nan 8.190 nan 0.000 0.467 400 A N 5.543 128.260 122.820 -0.172 0.000 2.435 400 A HA 0.853 5.175 4.320 0.003 0.000 0.304 400 A C -0.672 176.796 177.584 -0.192 0.000 1.064 400 A CA -0.870 51.040 52.037 -0.211 0.000 0.727 400 A CB 1.594 20.462 19.000 -0.220 0.000 1.284 400 A HN 0.731 nan 8.150 nan 0.000 0.415 401 K N 0.937 121.235 120.400 -0.170 0.000 2.378 401 K HA 0.601 4.922 4.320 0.003 0.000 0.252 401 K C -1.881 174.792 176.600 0.122 0.000 0.931 401 K CA -0.628 55.639 56.287 -0.034 0.000 0.794 401 K CB 2.538 34.985 32.500 -0.088 0.000 1.181 401 K HN 0.510 nan 8.250 nan 0.000 0.425 402 L N 2.872 124.173 121.223 0.130 0.000 2.372 402 L HA 0.322 4.663 4.340 0.003 0.000 0.274 402 L C -0.760 176.107 176.870 -0.005 0.000 0.988 402 L CA -0.489 54.392 54.840 0.068 0.000 0.833 402 L CB 1.316 43.313 42.059 -0.103 0.000 1.236 402 L HN 0.523 nan 8.230 nan 0.000 0.410 403 N N 5.008 123.596 118.700 -0.187 0.000 2.405 403 N HA 0.060 4.801 4.740 0.003 0.000 0.260 403 N C 1.170 176.477 175.510 -0.338 0.000 1.152 403 N CA 0.011 52.629 53.050 -0.720 0.000 0.948 403 N CB 0.816 38.852 38.487 -0.752 0.000 1.111 403 N HN 0.837 nan 8.380 nan 0.000 0.485 404 I N 0.403 120.805 120.570 -0.280 0.000 2.830 404 I HA -0.036 4.135 4.170 0.003 0.000 0.263 404 I C 0.758 176.844 176.117 -0.052 0.000 1.230 404 I CA 0.781 62.041 61.300 -0.067 0.000 1.480 404 I CB 0.093 38.111 38.000 0.029 0.000 1.095 404 I HN 0.177 nan 8.210 nan 0.000 0.455 405 D N 1.499 121.832 120.400 -0.112 0.000 2.103 405 D HA -0.141 4.501 4.640 0.003 0.000 0.199 405 D C 2.226 178.504 176.300 -0.036 0.000 0.978 405 D CA 1.451 55.440 54.000 -0.019 0.000 0.829 405 D CB -0.145 40.659 40.800 0.007 0.000 0.981 405 D HN 0.568 nan 8.370 nan 0.000 0.464 406 Q N -0.204 119.543 119.800 -0.089 0.000 2.331 406 Q HA 0.054 4.396 4.340 0.003 0.000 0.203 406 Q C -0.054 175.930 176.000 -0.026 0.000 0.944 406 Q CA 0.536 56.307 55.803 -0.052 0.000 0.892 406 Q CB 0.203 28.901 28.738 -0.067 0.000 0.983 406 Q HN 0.168 nan 8.270 nan 0.000 0.482 407 N N 0.768 119.450 118.700 -0.030 0.000 2.790 407 N HA 0.122 4.864 4.740 0.003 0.000 0.256 407 N C -2.398 173.120 175.510 0.013 0.000 1.409 407 N CA -0.967 52.084 53.050 0.002 0.000 0.799 407 N CB 1.493 39.990 38.487 0.017 0.000 1.170 407 N HN -0.016 nan 8.380 nan 0.000 0.507 408 P HA 0.094 nan 4.420 nan 0.000 0.245 408 P C 1.245 178.555 177.300 0.016 0.000 1.206 408 P CA 0.355 63.467 63.100 0.020 0.000 0.781 408 P CB 0.440 32.150 31.700 0.017 0.000 0.994 409 G N 0.051 108.858 108.800 0.011 0.000 2.408 409 G HA2 -0.143 3.819 3.960 0.003 0.000 0.215 409 G HA3 -0.143 3.819 3.960 0.003 0.000 0.215 409 G C 1.361 176.256 174.900 -0.008 0.000 1.156 409 G CA 0.973 46.073 45.100 0.001 0.000 0.793 409 G HN 0.166 nan 8.290 nan 0.000 0.535 410 T N 1.721 116.270 114.554 -0.010 0.000 2.732 410 T HA 0.094 4.446 4.350 0.003 0.000 0.261 410 T C 2.867 177.605 174.700 0.063 0.000 1.040 410 T CA 1.342 63.419 62.100 -0.040 0.000 1.145 410 T CB -0.424 68.302 68.868 -0.236 0.000 0.866 410 T HN 0.322 nan 8.240 nan 0.000 0.427 411 A N 2.346 125.206 122.820 0.068 0.000 1.892 411 A HA -0.076 4.245 4.320 0.003 0.000 0.218 411 A C 0.130 177.653 177.584 -0.101 0.000 1.188 411 A CA 1.555 53.520 52.037 -0.121 0.000 0.631 411 A CB -1.702 17.232 19.000 -0.110 0.000 0.822 411 A HN 0.389 nan 8.150 nan 0.000 0.447 412 P HA -0.112 nan 4.420 nan 0.000 0.222 412 P C 0.977 178.233 177.300 -0.072 0.000 1.147 412 P CA 1.256 64.324 63.100 -0.054 0.000 0.790 412 P CB -0.059 31.619 31.700 -0.038 0.000 0.780 413 K N -1.794 118.551 120.400 -0.090 0.000 2.288 413 K HA -0.076 4.246 4.320 0.003 0.000 0.201 413 K C 0.866 177.249 176.600 -0.362 0.000 1.048 413 K CA 1.114 57.267 56.287 -0.225 0.000 0.956 413 K CB -0.238 32.085 32.500 -0.296 0.000 0.746 413 K HN 0.296 nan 8.250 nan 0.000 0.461 414 Y N -0.276 119.972 120.300 -0.086 0.000 2.584 414 Y HA 0.208 4.760 4.550 0.003 0.000 0.254 414 Y C 1.009 176.842 175.900 -0.111 0.000 1.177 414 Y CA -0.126 57.933 58.100 -0.068 0.000 1.216 414 Y CB 1.119 39.552 38.460 -0.045 0.000 1.172 414 Y HN 0.131 nan 8.280 nan 0.000 0.529 415 G N 1.148 109.936 108.800 -0.020 0.000 2.221 415 G HA2 -0.271 3.691 3.960 0.003 0.000 0.265 415 G HA3 -0.271 3.691 3.960 0.003 0.000 0.265 415 G C -0.107 174.752 174.900 -0.068 0.000 1.041 415 G CA -0.182 44.894 45.100 -0.039 0.000 0.807 415 G HN 0.153 nan 8.290 nan 0.000 0.502 416 I N -0.213 120.274 120.570 -0.138 0.000 2.618 416 I HA 0.234 4.405 4.170 0.003 0.000 0.284 416 I C 1.416 177.477 176.117 -0.094 0.000 1.146 416 I CA 0.441 61.625 61.300 -0.194 0.000 1.425 416 I CB 0.716 38.464 38.000 -0.420 0.000 1.383 416 I HN 0.345 nan 8.210 nan 0.000 0.562 417 R N 3.775 124.242 120.500 -0.055 0.000 2.081 417 R HA 0.312 4.654 4.340 0.003 0.000 0.158 417 R C 0.847 177.156 176.300 0.015 0.000 1.886 417 R CA -0.040 56.051 56.100 -0.014 0.000 1.479 417 R CB -0.563 29.732 30.300 -0.008 0.000 1.254 417 R HN 0.719 nan 8.270 nan 0.000 0.475 418 G N 1.721 110.533 108.800 0.021 0.000 2.507 418 G HA2 0.495 4.457 3.960 0.003 0.000 0.271 418 G HA3 0.495 4.457 3.960 0.003 0.000 0.271 418 G C -0.221 174.708 174.900 0.048 0.000 1.189 418 G CA -0.517 44.612 45.100 0.049 0.000 0.859 418 G HN 0.343 nan 8.290 nan 0.000 0.542 419 I N -0.978 119.631 120.570 0.066 0.000 2.689 419 I HA 0.616 4.788 4.170 0.003 0.000 0.299 419 I C -2.467 173.675 176.117 0.041 0.000 1.059 419 I CA -2.901 58.431 61.300 0.054 0.000 1.055 419 I CB 2.658 40.670 38.000 0.020 0.000 1.243 419 I HN 0.256 nan 8.210 nan 0.000 0.425 420 P HA 0.301 nan 4.420 nan 0.000 0.277 420 P C -0.757 176.587 177.300 0.072 0.000 1.240 420 P CA -0.078 63.071 63.100 0.081 0.000 0.798 420 P CB 1.321 33.057 31.700 0.059 0.000 0.979 421 T N 2.184 116.820 114.554 0.137 0.000 2.848 421 T HA 0.487 4.839 4.350 0.003 0.000 0.285 421 T C -0.224 174.595 174.700 0.197 0.000 0.995 421 T CA -0.437 61.732 62.100 0.115 0.000 0.970 421 T CB 0.670 69.584 68.868 0.076 0.000 0.976 421 T HN 0.188 nan 8.240 nan 0.000 0.441 422 L N 3.835 125.105 121.223 0.079 0.000 2.287 422 L HA 0.554 4.896 4.340 0.003 0.000 0.287 422 L C -0.537 176.413 176.870 0.134 0.000 1.022 422 L CA -0.754 54.140 54.840 0.090 0.000 0.814 422 L CB 0.906 42.937 42.059 -0.046 0.000 1.217 422 L HN 0.354 nan 8.230 nan 0.000 0.420 423 L N 4.659 126.027 121.223 0.241 0.000 2.296 423 L HA 0.447 4.789 4.340 0.003 0.000 0.286 423 L C -0.547 176.408 176.870 0.141 0.000 1.023 423 L CA -0.711 54.224 54.840 0.159 0.000 0.812 423 L CB 2.001 44.191 42.059 0.218 0.000 1.223 423 L HN 0.422 nan 8.230 nan 0.000 0.421 424 L N 3.883 125.130 121.223 0.039 0.000 2.257 424 L HA 0.491 4.833 4.340 0.003 0.000 0.290 424 L C -0.938 175.867 176.870 -0.108 0.000 1.044 424 L CA 0.346 55.218 54.840 0.054 0.000 0.810 424 L CB 0.548 42.646 42.059 0.064 0.000 1.193 424 L HN 0.205 nan 8.230 nan 0.000 0.425 425 F N 4.297 124.255 119.950 0.014 0.000 2.450 425 F HA 0.569 5.098 4.527 0.002 0.000 0.332 425 F C 0.147 175.941 175.800 -0.010 0.000 1.093 425 F CA -0.526 57.478 58.000 0.007 0.000 1.003 425 F CB 1.564 40.551 39.000 -0.022 0.000 1.151 425 F HN 0.294 nan 8.300 nan 0.000 0.474 426 K N 2.673 123.170 120.400 0.161 0.000 2.613 426 K HA 0.266 4.588 4.320 0.003 0.000 0.248 426 K C -0.914 175.743 176.600 0.094 0.000 0.959 426 K CA -0.763 55.578 56.287 0.089 0.000 0.855 426 K CB 1.063 33.583 32.500 0.032 0.000 1.143 426 K HN 0.565 nan 8.250 nan 0.000 0.437 427 N N 2.009 120.757 118.700 0.081 0.000 2.738 427 N HA -0.194 4.548 4.740 0.003 0.000 0.249 427 N C 0.515 176.086 175.510 0.102 0.000 1.047 427 N CA 1.484 54.575 53.050 0.068 0.000 0.707 427 N CB -1.122 37.393 38.487 0.046 0.000 0.937 427 N HN 1.122 nan 8.380 nan 0.000 0.545 428 G N -1.002 107.886 108.800 0.146 0.000 2.184 428 G HA2 -0.326 3.636 3.960 0.003 0.000 0.264 428 G HA3 -0.326 3.636 3.960 0.003 0.000 0.264 428 G C -0.207 174.877 174.900 0.307 0.000 0.975 428 G CA 0.785 46.006 45.100 0.201 0.000 0.642 428 G HN 0.585 nan 8.290 nan 0.000 0.536 429 E N -0.222 120.137 120.200 0.265 0.000 2.183 429 E HA 0.478 4.830 4.350 0.003 0.000 0.271 429 E C 0.009 176.642 176.600 0.055 0.000 0.919 429 E CA -0.976 55.531 56.400 0.179 0.000 0.781 429 E CB 2.469 32.225 29.700 0.094 0.000 1.140 429 E HN 0.060 nan 8.360 nan 0.000 0.402 430 V N 3.006 122.850 119.914 -0.117 0.000 2.425 430 V HA 0.005 4.126 4.120 0.003 0.000 0.276 430 V C 0.910 176.897 176.094 -0.179 0.000 1.017 430 V CA 0.653 62.703 62.300 -0.416 0.000 1.062 430 V CB 0.421 32.050 31.823 -0.324 0.000 0.997 430 V HN 0.883 nan 8.190 nan 0.000 0.476 431 A N 4.309 127.029 122.820 -0.168 0.000 2.063 431 A HA 0.748 5.069 4.320 0.003 0.000 0.211 431 A C 1.001 178.541 177.584 -0.073 0.000 1.177 431 A CA 0.861 52.846 52.037 -0.087 0.000 0.759 431 A CB 0.244 19.201 19.000 -0.072 0.000 0.857 431 A HN 1.180 nan 8.150 nan 0.000 0.468 432 A N -1.441 121.345 122.820 -0.057 0.000 2.608 432 A HA 0.636 4.957 4.320 0.003 0.000 0.292 432 A C -0.448 177.240 177.584 0.174 0.000 1.066 432 A CA 0.205 52.275 52.037 0.055 0.000 0.676 432 A CB 0.442 19.415 19.000 -0.045 0.000 1.277 432 A HN 0.935 nan 8.150 nan 0.000 0.413 433 T N -1.024 113.684 114.554 0.257 0.000 2.909 433 T HA 0.778 5.129 4.350 0.003 0.000 0.299 433 T C -0.997 173.708 174.700 0.009 0.000 1.073 433 T CA -0.688 61.499 62.100 0.144 0.000 0.999 433 T CB 1.852 70.749 68.868 0.048 0.000 1.098 433 T HN 0.942 nan 8.240 nan 0.000 0.477 434 K N 2.018 122.282 120.400 -0.225 0.000 2.541 434 K HA 0.644 4.966 4.320 0.003 0.000 0.250 434 K C -1.725 174.752 176.600 -0.205 0.000 0.950 434 K CA -0.752 55.284 56.287 -0.418 0.000 0.805 434 K CB 1.932 33.833 32.500 -0.999 0.000 1.166 434 K HN 0.614 nan 8.250 nan 0.000 0.430 435 V N 4.324 124.157 119.914 -0.134 0.000 2.394 435 V HA 0.814 4.936 4.120 0.003 0.000 0.282 435 V C 0.382 176.437 176.094 -0.065 0.000 1.031 435 V CA 0.882 63.141 62.300 -0.068 0.000 0.881 435 V CB 0.621 32.421 31.823 -0.038 0.000 0.982 435 V HN 1.020 nan 8.190 nan 0.000 0.451 436 G N 4.506 113.282 108.800 -0.040 0.000 2.757 436 G HA2 0.253 4.215 3.960 0.003 0.000 0.638 436 G HA3 0.253 4.215 3.960 0.003 0.000 0.638 436 G C -0.098 174.775 174.900 -0.045 0.000 1.344 436 G CA -0.314 44.768 45.100 -0.029 0.000 0.855 436 G HN 1.538 nan 8.290 nan 0.000 0.537 437 A N -0.383 122.419 122.820 -0.030 0.000 2.366 437 A HA 0.922 5.244 4.320 0.003 0.000 0.249 437 A C 0.599 178.155 177.584 -0.045 0.000 1.084 437 A CA 0.814 52.829 52.037 -0.036 0.000 0.794 437 A CB 0.378 19.366 19.000 -0.019 0.000 1.034 437 A HN 2.396 nan 8.150 nan 0.000 0.491 438 L N -0.939 120.256 121.223 -0.048 0.000 2.710 438 L HA 0.681 5.022 4.340 0.003 0.000 0.260 438 L C -0.169 176.683 176.870 -0.030 0.000 0.993 438 L CA -0.625 54.189 54.840 -0.043 0.000 0.877 438 L CB 1.412 43.431 42.059 -0.067 0.000 1.461 438 L HN 0.832 nan 8.230 nan 0.000 0.413 439 S N 0.482 116.172 115.700 -0.016 0.000 2.596 439 S HA 0.192 4.663 4.470 0.003 0.000 0.260 439 S C 0.859 175.458 174.600 -0.002 0.000 1.336 439 S CA -0.259 57.937 58.200 -0.007 0.000 0.993 439 S CB 1.014 64.215 63.200 0.002 0.000 0.923 439 S HN 0.880 nan 8.310 nan 0.000 0.567 440 K N 1.013 121.416 120.400 0.005 0.000 2.097 440 K HA -0.090 4.232 4.320 0.003 0.000 0.206 440 K C 2.127 178.748 176.600 0.035 0.000 1.049 440 K CA 1.640 57.938 56.287 0.017 0.000 0.933 440 K CB -1.269 31.244 32.500 0.021 0.000 0.717 440 K HN 0.854 nan 8.250 nan 0.000 0.442 441 G N 0.654 109.473 108.800 0.032 0.000 2.402 441 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 441 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 441 G C 1.464 176.392 174.900 0.048 0.000 1.162 441 G CA 0.393 45.518 45.100 0.041 0.000 0.777 441 G HN 0.409 nan 8.290 nan 0.000 0.539 442 Q N -0.814 119.008 119.800 0.035 0.000 2.167 442 Q HA 0.017 4.359 4.340 0.003 0.000 0.202 442 Q C 2.422 178.462 176.000 0.066 0.000 0.970 442 Q CA 0.745 56.573 55.803 0.041 0.000 0.855 442 Q CB -0.168 28.578 28.738 0.013 0.000 0.911 442 Q HN 0.405 nan 8.270 nan 0.000 0.438 443 L N 1.000 122.249 121.223 0.044 0.000 2.072 443 L HA -0.128 4.214 4.340 0.003 0.000 0.205 443 L C 1.767 178.693 176.870 0.092 0.000 1.079 443 L CA 1.800 56.675 54.840 0.058 0.000 0.752 443 L CB -0.218 41.838 42.059 -0.006 0.000 0.906 443 L HN -0.031 nan 8.230 nan 0.000 0.436 444 K N -0.444 120.002 120.400 0.076 0.000 2.032 444 K HA -0.202 4.120 4.320 0.003 0.000 0.209 444 K C 2.003 178.670 176.600 0.113 0.000 1.048 444 K CA 1.892 58.249 56.287 0.117 0.000 0.927 444 K CB -0.181 32.416 32.500 0.162 0.000 0.712 444 K HN 0.425 nan 8.250 nan 0.000 0.441 445 E N -0.079 120.183 120.200 0.104 0.000 2.085 445 E HA -0.218 4.133 4.350 0.003 0.000 0.194 445 E C 1.832 178.493 176.600 0.101 0.000 0.994 445 E CA 1.276 57.730 56.400 0.090 0.000 0.801 445 E CB -0.150 29.600 29.700 0.083 0.000 0.743 445 E HN 0.273 nan 8.360 nan 0.000 0.453 446 F N 0.774 120.715 119.950 -0.015 0.000 2.146 446 F HA -0.188 4.341 4.527 0.003 0.000 0.298 446 F C 1.869 177.646 175.800 -0.039 0.000 1.096 446 F CA 0.786 58.770 58.000 -0.027 0.000 1.275 446 F CB 0.074 39.052 39.000 -0.036 0.000 1.008 446 F HN -0.040 nan 8.300 nan 0.000 0.480 447 L N 0.710 121.893 121.223 -0.065 0.000 2.027 447 L HA -0.187 4.155 4.340 0.003 0.000 0.206 447 L C 2.088 178.888 176.870 -0.118 0.000 1.074 447 L CA 1.667 56.394 54.840 -0.189 0.000 0.745 447 L CB -1.290 40.615 42.059 -0.257 0.000 0.898 447 L HN 0.107 nan 8.230 nan 0.000 0.433 448 D N -0.433 119.964 120.400 -0.005 0.000 2.149 448 D HA -0.143 4.498 4.640 0.003 0.000 0.198 448 D C 2.106 178.381 176.300 -0.042 0.000 0.990 448 D CA 1.461 55.477 54.000 0.027 0.000 0.839 448 D CB -0.004 40.830 40.800 0.058 0.000 0.948 448 D HN 0.340 nan 8.370 nan 0.000 0.460 449 A N 0.233 122.997 122.820 -0.093 0.000 2.119 449 A HA -0.044 4.278 4.320 0.003 0.000 0.216 449 A C 1.711 179.194 177.584 -0.169 0.000 1.152 449 A CA 0.745 52.716 52.037 -0.111 0.000 0.708 449 A CB 0.048 18.991 19.000 -0.095 0.000 0.805 449 A HN 0.092 nan 8.150 nan 0.000 0.460 450 N N -0.907 117.637 118.700 -0.259 0.000 2.171 450 N HA 0.256 4.998 4.740 0.003 0.000 0.212 450 N C -0.441 174.960 175.510 -0.182 0.000 1.184 450 N CA 0.098 52.978 53.050 -0.283 0.000 0.888 450 N CB 0.673 38.840 38.487 -0.534 0.000 1.038 450 N HN 0.337 nan 8.380 nan 0.000 0.517 451 L N 0.860 122.008 121.223 -0.124 0.000 2.334 451 L HA 0.537 4.878 4.340 0.003 0.000 0.275 451 L C 0.469 177.315 176.870 -0.041 0.000 1.036 451 L CA -0.978 53.826 54.840 -0.060 0.000 0.807 451 L CB 1.432 43.486 42.059 -0.008 0.000 1.231 451 L HN -0.098 nan 8.230 nan 0.000 0.438 452 A N 1.753 124.554 122.820 -0.032 0.000 2.537 452 A HA 0.452 4.773 4.320 0.003 0.000 0.260 452 A C 0.483 178.055 177.584 -0.021 0.000 1.082 452 A CA 0.313 52.331 52.037 -0.030 0.000 0.765 452 A CB -0.479 18.503 19.000 -0.030 0.000 1.019 452 A HN 0.796 nan 8.150 nan 0.000 0.507 453 G N 0.501 109.287 108.800 -0.023 0.000 2.434 453 G HA2 0.490 4.451 3.960 0.003 0.000 0.330 453 G HA3 0.490 4.451 3.960 0.003 0.000 0.330 453 G C 0.305 175.194 174.900 -0.018 0.000 1.155 453 G CA 0.096 45.186 45.100 -0.017 0.000 0.917 453 G HN 1.474 nan 8.290 nan 0.000 0.493 454 S N -1.407 114.283 115.700 -0.016 0.000 3.631 454 S HA -0.150 4.322 4.470 0.003 0.000 0.366 454 S C 0.897 175.488 174.600 -0.015 0.000 0.993 454 S CA 0.226 58.417 58.200 -0.014 0.000 1.167 454 S CB -1.659 61.534 63.200 -0.011 0.000 0.909 454 S HN 1.833 nan 8.310 nan 0.000 0.478 455 A N 1.037 123.847 122.820 -0.017 0.000 2.565 455 A HA 0.546 4.868 4.320 0.003 0.000 0.237 455 A C 0.234 177.808 177.584 -0.017 0.000 1.053 455 A CA 0.726 52.752 52.037 -0.019 0.000 0.755 455 A CB 0.242 19.231 19.000 -0.019 0.000 0.980 455 A HN 0.775 nan 8.150 nan 0.000 0.506 456 M N 1.640 121.230 119.600 -0.016 0.000 2.373 456 M HA 0.212 4.694 4.480 0.003 0.000 0.290 456 M C -1.459 174.835 176.300 -0.010 0.000 1.143 456 M CA -0.475 54.817 55.300 -0.012 0.000 0.949 456 M CB 1.680 34.276 32.600 -0.006 0.000 1.756 456 M HN 0.721 nan 8.290 nan 0.000 0.494 457 E N 2.425 122.618 120.200 -0.012 0.000 2.257 457 E HA 0.172 4.523 4.350 0.003 0.000 0.278 457 E C -0.541 176.063 176.600 0.007 0.000 1.049 457 E CA 0.082 56.478 56.400 -0.006 0.000 0.876 457 E CB 1.460 31.146 29.700 -0.025 0.000 1.035 457 E HN 0.554 nan 8.360 nan 0.000 0.419 458 S N 1.465 117.177 115.700 0.019 0.000 2.601 458 S HA 0.103 4.575 4.470 0.003 0.000 0.271 458 S C 1.355 175.979 174.600 0.040 0.000 1.305 458 S CA -0.204 58.014 58.200 0.031 0.000 1.022 458 S CB 0.676 63.901 63.200 0.042 0.000 0.940 458 S HN 0.565 nan 8.310 nan 0.000 0.525 459 T N 0.907 115.488 114.554 0.045 0.000 3.088 459 T HA 0.136 4.487 4.350 0.003 0.000 0.259 459 T C 0.390 175.143 174.700 0.088 0.000 1.122 459 T CA 0.103 62.251 62.100 0.080 0.000 1.095 459 T CB -0.265 68.650 68.868 0.078 0.000 0.930 459 T HN 0.282 nan 8.240 nan 0.000 0.508 460 V N 2.672 122.584 119.914 -0.004 0.000 2.383 460 V HA 0.487 4.608 4.120 0.003 0.000 0.275 460 V C -0.039 176.084 176.094 0.049 0.000 1.036 460 V CA -0.861 61.376 62.300 -0.105 0.000 0.889 460 V CB 1.178 32.815 31.823 -0.310 0.000 0.985 460 V HN 0.549 nan 8.190 nan 0.000 0.459 461 M N 5.775 125.414 119.600 0.065 0.000 2.404 461 M HA 0.692 5.173 4.480 0.003 0.000 0.338 461 M C -1.305 174.979 176.300 -0.026 0.000 1.150 461 M CA -0.458 54.880 55.300 0.063 0.000 1.016 461 M CB 1.858 34.538 32.600 0.132 0.000 1.672 461 M HN 0.503 nan 8.290 nan 0.000 0.448 462 V N 7.010 126.879 119.914 -0.075 0.000 2.409 462 V HA 0.490 4.611 4.120 0.003 0.000 0.291 462 V C -0.994 174.962 176.094 -0.230 0.000 1.020 462 V CA -0.658 61.458 62.300 -0.306 0.000 0.848 462 V CB 1.648 33.227 31.823 -0.408 0.000 0.990 462 V HN 0.871 nan 8.190 nan 0.000 0.430 463 L N 8.073 129.138 121.223 -0.263 0.000 2.264 463 L HA 0.634 4.976 4.340 0.003 0.000 0.289 463 L C 0.290 177.053 176.870 -0.178 0.000 1.044 463 L CA -0.339 54.393 54.840 -0.180 0.000 0.807 463 L CB 1.061 43.029 42.059 -0.151 0.000 1.192 463 L HN 0.568 nan 8.230 nan 0.000 0.425 464 R N 2.149 122.572 120.500 -0.128 0.000 2.778 464 R HA 0.330 4.672 4.340 0.003 0.000 0.277 464 R C 0.042 176.297 176.300 -0.076 0.000 0.977 464 R CA -1.090 54.951 56.100 -0.098 0.000 0.950 464 R CB 1.050 31.304 30.300 -0.077 0.000 1.165 464 R HN 0.592 nan 8.270 nan 0.000 0.474 465 N N 1.061 119.727 118.700 -0.056 0.000 2.738 465 N HA -0.215 4.526 4.740 0.003 0.000 0.249 465 N C -0.267 175.220 175.510 -0.039 0.000 1.047 465 N CA 1.064 54.085 53.050 -0.048 0.000 0.707 465 N CB -0.369 38.077 38.487 -0.069 0.000 0.937 465 N HN 0.852 nan 8.380 nan 0.000 0.545 466 M N -1.677 117.910 119.600 -0.022 0.000 2.627 466 M HA 0.241 4.723 4.480 0.003 0.000 0.236 466 M C -0.600 175.716 176.300 0.027 0.000 1.483 466 M CA 0.412 55.718 55.300 0.009 0.000 1.139 466 M CB 0.764 33.357 32.600 -0.011 0.000 1.399 466 M HN -0.071 nan 8.290 nan 0.000 0.549 467 V N 1.798 121.718 119.914 0.010 0.000 2.638 467 V HA 0.370 4.492 4.120 0.003 0.000 0.306 467 V C -1.456 174.644 176.094 0.011 0.000 1.052 467 V CA -1.053 61.257 62.300 0.017 0.000 0.885 467 V CB 1.814 33.644 31.823 0.012 0.000 0.999 467 V HN 0.144 nan 8.190 nan 0.000 0.424 468 D N 5.572 125.982 120.400 0.016 0.000 2.302 468 D HA 0.314 4.956 4.640 0.003 0.000 0.248 468 D C -1.549 174.755 176.300 0.005 0.000 1.094 468 D CA -1.664 52.343 54.000 0.010 0.000 0.897 468 D CB 1.804 42.613 40.800 0.015 0.000 1.200 468 D HN 0.225 nan 8.370 nan 0.000 0.429 469 P HA -0.202 nan 4.420 nan 0.000 0.217 469 P C 1.014 178.312 177.300 -0.003 0.000 1.148 469 P CA 1.791 64.886 63.100 -0.008 0.000 0.828 469 P CB 0.113 31.803 31.700 -0.017 0.000 0.783 470 K N -1.026 119.375 120.400 0.002 0.000 2.211 470 K HA -0.108 4.214 4.320 0.003 0.000 0.203 470 K C 1.180 177.785 176.600 0.009 0.000 1.050 470 K CA 1.454 57.744 56.287 0.004 0.000 0.945 470 K CB -0.735 31.768 32.500 0.006 0.000 0.732 470 K HN 0.051 nan 8.250 nan 0.000 0.451 471 D N 1.477 121.884 120.400 0.012 0.000 2.269 471 D HA 0.034 4.675 4.640 0.003 0.000 0.208 471 D C 0.738 177.047 176.300 0.016 0.000 0.963 471 D CA 0.463 54.473 54.000 0.017 0.000 0.864 471 D CB -0.153 40.661 40.800 0.023 0.000 0.936 471 D HN 0.260 nan 8.370 nan 0.000 0.505 472 I N 2.417 122.994 120.570 0.011 0.000 2.741 472 I HA -0.064 4.107 4.170 0.003 0.000 0.288 472 I C 0.489 176.613 176.117 0.010 0.000 1.192 472 I CA 0.239 61.545 61.300 0.011 0.000 1.426 472 I CB 0.245 38.250 38.000 0.008 0.000 1.367 472 I HN -0.031 nan 8.210 nan 0.000 0.563 473 D N 3.172 123.579 120.400 0.012 0.000 2.781 473 D HA 0.198 4.839 4.640 0.003 0.000 0.295 473 D C 0.075 176.382 176.300 0.011 0.000 1.143 473 D CA -0.619 53.387 54.000 0.011 0.000 1.076 473 D CB 0.459 41.266 40.800 0.011 0.000 1.444 473 D HN 0.265 nan 8.370 nan 0.000 0.567 474 D N -0.734 119.672 120.400 0.009 0.000 2.309 474 D HA -0.079 4.562 4.640 0.003 0.000 0.212 474 D C 0.440 176.745 176.300 0.009 0.000 0.968 474 D CA 0.907 54.912 54.000 0.009 0.000 0.882 474 D CB 0.026 40.830 40.800 0.007 0.000 0.918 474 D HN 0.351 nan 8.370 nan 0.000 0.503 475 D N -0.044 120.362 120.400 0.010 0.000 2.333 475 D HA -0.032 4.610 4.640 0.003 0.000 0.208 475 D C 2.099 178.405 176.300 0.010 0.000 0.984 475 D CA -0.100 53.906 54.000 0.010 0.000 0.873 475 D CB 0.107 40.914 40.800 0.012 0.000 0.935 475 D HN 0.141 nan 8.370 nan 0.000 0.521 476 L N 1.526 122.756 121.223 0.012 0.000 2.017 476 L HA -0.128 4.214 4.340 0.003 0.000 0.208 476 L C 2.148 179.023 176.870 0.007 0.000 1.073 476 L CA 1.804 56.651 54.840 0.012 0.000 0.745 476 L CB -0.416 41.651 42.059 0.014 0.000 0.894 476 L HN -0.063 nan 8.230 nan 0.000 0.432 477 E N -0.891 119.315 120.200 0.010 0.000 2.038 477 E HA -0.225 4.126 4.350 0.003 0.000 0.195 477 E C 2.070 178.668 176.600 -0.002 0.000 1.000 477 E CA 1.318 57.722 56.400 0.007 0.000 0.803 477 E CB -0.541 29.167 29.700 0.014 0.000 0.750 477 E HN 0.609 nan 8.360 nan 0.000 0.448 478 G N 0.425 109.224 108.800 -0.000 0.000 2.422 478 G HA2 -0.288 3.674 3.960 0.003 0.000 0.218 478 G HA3 -0.288 3.674 3.960 0.003 0.000 0.218 478 G C 1.312 176.209 174.900 -0.006 0.000 1.146 478 G CA 0.951 46.048 45.100 -0.004 0.000 0.769 478 G HN 0.338 nan 8.290 nan 0.000 0.547 479 E N -0.241 119.958 120.200 -0.001 0.000 2.072 479 E HA -0.061 4.290 4.350 0.003 0.000 0.191 479 E C 2.739 179.333 176.600 -0.010 0.000 0.985 479 E CA 0.844 57.244 56.400 0.000 0.000 0.801 479 E CB -0.070 29.636 29.700 0.010 0.000 0.750 479 E HN 0.296 nan 8.360 nan 0.000 0.452 480 V N 0.882 120.785 119.914 -0.017 0.000 2.307 480 V HA -0.272 3.850 4.120 0.003 0.000 0.245 480 V C 2.670 178.742 176.094 -0.037 0.000 1.045 480 V CA 2.158 64.438 62.300 -0.033 0.000 1.024 480 V CB -0.819 30.982 31.823 -0.037 0.000 0.651 480 V HN 0.463 nan 8.190 nan 0.000 0.449 481 T N -0.966 113.563 114.554 -0.041 0.000 2.788 481 T HA -0.268 4.084 4.350 0.003 0.000 0.268 481 T C 1.899 176.577 174.700 -0.036 0.000 1.044 481 T CA 1.984 64.050 62.100 -0.056 0.000 1.139 481 T CB -0.269 68.567 68.868 -0.052 0.000 0.867 481 T HN 0.560 nan 8.240 nan 0.000 0.454 482 E N 0.233 120.419 120.200 -0.024 0.000 2.047 482 E HA -0.138 4.214 4.350 0.003 0.000 0.191 482 E C 2.266 178.850 176.600 -0.028 0.000 0.987 482 E CA 1.069 57.456 56.400 -0.020 0.000 0.799 482 E CB -0.174 29.518 29.700 -0.013 0.000 0.752 482 E HN 0.568 nan 8.360 nan 0.000 0.449 483 E N -0.170 120.016 120.200 -0.023 0.000 2.152 483 E HA -0.093 4.259 4.350 0.003 0.000 0.192 483 E C 2.065 178.647 176.600 -0.030 0.000 0.983 483 E CA 0.545 56.925 56.400 -0.033 0.000 0.818 483 E CB -0.100 29.589 29.700 -0.019 0.000 0.758 483 E HN 0.316 nan 8.360 nan 0.000 0.467 484 C N -0.002 119.330 119.300 0.053 0.000 2.539 484 C HA 0.089 4.550 4.460 0.003 0.000 0.268 484 C C 2.352 177.487 174.990 0.241 0.000 1.395 484 C CA 0.408 59.581 59.018 0.258 0.000 1.757 484 C CB -0.993 26.867 27.740 0.200 0.000 1.851 484 C HN 0.445 nan 8.230 nan 0.000 0.545 485 G N 1.480 110.314 108.800 0.056 0.000 2.625 485 G HA2 -0.175 3.786 3.960 0.003 0.000 0.214 485 G HA3 -0.175 3.786 3.960 0.003 0.000 0.214 485 G C 1.584 176.476 174.900 -0.013 0.000 1.132 485 G CA 0.554 45.684 45.100 0.050 0.000 0.782 485 G HN 0.795 nan 8.290 nan 0.000 0.538 486 K N -0.586 119.699 120.400 -0.191 0.000 2.444 486 K HA 0.229 4.551 4.320 0.003 0.000 0.193 486 K C 0.989 177.338 176.600 -0.417 0.000 1.024 486 K CA 0.173 56.257 56.287 -0.339 0.000 1.077 486 K CB -0.098 32.124 32.500 -0.462 0.000 0.833 486 K HN 0.258 nan 8.250 nan 0.000 0.517 487 F N 1.060 121.068 119.950 0.097 0.000 2.717 487 F HA 0.366 4.895 4.527 0.003 0.000 0.295 487 F C 1.166 176.971 175.800 0.007 0.000 1.117 487 F CA 0.092 58.102 58.000 0.016 0.000 1.361 487 F CB 1.167 40.126 39.000 -0.069 0.000 1.112 487 F HN 0.254 nan 8.300 nan 0.000 0.594 488 G N -0.398 108.569 108.800 0.280 0.000 2.343 488 G HA2 0.434 4.396 3.960 0.003 0.000 0.289 488 G HA3 0.434 4.396 3.960 0.003 0.000 0.289 488 G C -1.631 173.455 174.900 0.310 0.000 1.295 488 G CA -0.562 44.687 45.100 0.247 0.000 0.869 488 G HN 0.204 nan 8.290 nan 0.000 0.522 489 A N -0.422 122.545 122.820 0.246 0.000 2.451 489 A HA 0.581 4.903 4.320 0.003 0.000 0.266 489 A C 0.295 177.965 177.584 0.143 0.000 1.119 489 A CA -0.095 52.038 52.037 0.159 0.000 0.786 489 A CB 0.358 19.421 19.000 0.105 0.000 1.061 489 A HN 1.516 nan 8.150 nan 0.000 0.503 490 V N 4.670 124.583 119.914 -0.002 0.000 2.385 490 V HA 0.083 4.205 4.120 0.003 0.000 0.269 490 V C 0.739 176.769 176.094 -0.107 0.000 1.043 490 V CA -0.343 61.839 62.300 -0.196 0.000 0.906 490 V CB 0.793 32.466 31.823 -0.250 0.000 0.995 490 V HN 0.998 nan 8.190 nan 0.000 0.467 491 N N 3.284 121.921 118.700 -0.104 0.000 2.132 491 N HA 0.078 4.820 4.740 0.003 0.000 0.187 491 N C 0.789 176.286 175.510 -0.021 0.000 1.038 491 N CA 1.011 54.042 53.050 -0.031 0.000 0.846 491 N CB 0.087 38.578 38.487 0.006 0.000 1.012 491 N HN 0.607 nan 8.380 nan 0.000 0.429 492 R N -0.254 120.229 120.500 -0.028 0.000 2.668 492 R HA 0.505 4.846 4.340 0.003 0.000 0.272 492 R C -1.969 174.333 176.300 0.005 0.000 1.019 492 R CA -0.452 55.661 56.100 0.021 0.000 0.894 492 R CB 1.770 32.134 30.300 0.108 0.000 1.228 492 R HN -0.173 nan 8.270 nan 0.000 0.460 493 V N 5.237 125.164 119.914 0.021 0.000 2.487 493 V HA 0.520 4.642 4.120 0.003 0.000 0.298 493 V C -0.331 175.822 176.094 0.097 0.000 1.028 493 V CA -0.618 61.703 62.300 0.034 0.000 0.860 493 V CB 1.878 33.694 31.823 -0.012 0.000 0.991 493 V HN 0.592 nan 8.190 nan 0.000 0.427 494 I N 5.609 126.288 120.570 0.181 0.000 2.389 494 I HA 0.435 4.607 4.170 0.003 0.000 0.288 494 I C -0.679 175.588 176.117 0.251 0.000 0.999 494 I CA -0.578 60.848 61.300 0.211 0.000 1.129 494 I CB 1.827 39.955 38.000 0.213 0.000 1.288 494 I HN 0.340 nan 8.210 nan 0.000 0.444 495 I N 7.014 127.690 120.570 0.176 0.000 2.291 495 I HA 0.158 4.330 4.170 0.003 0.000 0.292 495 I C -0.635 175.617 176.117 0.224 0.000 1.064 495 I CA -0.384 61.011 61.300 0.157 0.000 1.269 495 I CB 0.007 38.054 38.000 0.079 0.000 1.418 495 I HN 0.456 nan 8.210 nan 0.000 0.485 496 Y N 6.498 126.875 120.300 0.127 0.000 2.335 496 Y HA 0.392 4.944 4.550 0.003 0.000 0.338 496 Y C -0.209 175.740 175.900 0.082 0.000 0.977 496 Y CA -0.592 57.590 58.100 0.137 0.000 1.114 496 Y CB 1.285 39.928 38.460 0.306 0.000 1.182 496 Y HN 0.512 nan 8.280 nan 0.000 0.463 497 Q N 4.916 124.462 119.800 -0.423 0.000 2.307 497 Q HA 0.312 4.653 4.340 0.003 0.000 0.262 497 Q C -1.171 174.488 176.000 -0.570 0.000 0.961 497 Q CA -0.734 54.860 55.803 -0.349 0.000 0.882 497 Q CB 2.217 30.836 28.738 -0.198 0.000 1.264 497 Q HN 0.664 nan 8.270 nan 0.000 0.446 498 E N 2.589 122.608 120.200 -0.301 0.000 2.218 498 E HA 0.180 4.532 4.350 0.003 0.000 0.263 498 E C -1.301 175.256 176.600 -0.072 0.000 0.879 498 E CA -0.593 55.692 56.400 -0.191 0.000 0.762 498 E CB 1.297 31.004 29.700 0.012 0.000 1.166 498 E HN 0.295 nan 8.360 nan 0.000 0.415 499 K N 3.322 123.688 120.400 -0.057 0.000 2.349 499 K HA 0.062 4.384 4.320 0.003 0.000 0.288 499 K C 0.144 176.748 176.600 0.007 0.000 1.058 499 K CA -0.109 56.164 56.287 -0.023 0.000 0.953 499 K CB 0.669 33.156 32.500 -0.022 0.000 0.997 499 K HN 0.481 nan 8.250 nan 0.000 0.477 500 Q N 2.321 122.127 119.800 0.011 0.000 2.244 500 Q HA 0.197 4.539 4.340 0.003 0.000 0.239 500 Q C 0.051 176.065 176.000 0.023 0.000 0.890 500 Q CA -0.098 55.720 55.803 0.024 0.000 0.964 500 Q CB 0.975 29.727 28.738 0.023 0.000 1.076 500 Q HN 0.859 nan 8.270 nan 0.000 0.447 501 G N -0.685 108.127 108.800 0.020 0.000 2.316 501 G HA2 0.133 4.094 3.960 0.003 0.000 0.296 501 G HA3 0.133 4.094 3.960 0.003 0.000 0.296 501 G C -0.400 174.508 174.900 0.014 0.000 1.399 501 G CA -0.632 44.479 45.100 0.018 0.000 0.833 501 G HN 0.038 nan 8.290 nan 0.000 0.565 502 E N -0.324 119.884 120.200 0.013 0.000 2.364 502 E HA 0.022 4.374 4.350 0.003 0.000 0.196 502 E C 0.757 177.361 176.600 0.007 0.000 0.990 502 E CA 0.036 56.443 56.400 0.011 0.000 0.886 502 E CB 0.308 30.015 29.700 0.012 0.000 0.866 502 E HN 0.630 nan 8.360 nan 0.000 0.493 503 E N 1.816 122.020 120.200 0.007 0.000 2.442 503 E HA -0.110 4.242 4.350 0.003 0.000 0.262 503 E C 0.167 176.769 176.600 0.003 0.000 1.004 503 E CA 0.343 56.746 56.400 0.005 0.000 0.928 503 E CB 0.919 30.622 29.700 0.006 0.000 0.937 503 E HN 0.100 nan 8.360 nan 0.000 0.446 504 E N 1.533 121.734 120.200 0.002 0.000 2.114 504 E HA -0.202 4.149 4.350 0.003 0.000 0.199 504 E C 0.205 176.805 176.600 -0.001 0.000 1.008 504 E CA 1.634 58.034 56.400 0.000 0.000 0.810 504 E CB 0.129 29.829 29.700 0.000 0.000 0.739 504 E HN 0.511 nan 8.360 nan 0.000 0.456 505 D N -0.226 120.174 120.400 0.000 0.000 2.738 505 D HA 0.206 4.847 4.640 0.003 0.000 0.246 505 D C -0.705 175.595 176.300 0.001 0.000 1.270 505 D CA -0.031 53.969 54.000 -0.000 0.000 0.833 505 D CB 0.401 41.201 40.800 0.001 0.000 1.040 505 D HN 0.065 nan 8.370 nan 0.000 0.487 506 A N 0.943 123.763 122.820 0.001 0.000 2.498 506 A HA 0.006 4.327 4.320 0.003 0.000 0.239 506 A C 0.704 178.288 177.584 -0.000 0.000 1.068 506 A CA -0.055 51.983 52.037 0.003 0.000 0.766 506 A CB 0.463 19.466 19.000 0.005 0.000 1.003 506 A HN 0.266 nan 8.150 nan 0.000 0.497 507 E N 1.195 121.396 120.200 0.002 0.000 2.414 507 E HA 0.219 4.571 4.350 0.003 0.000 0.263 507 E C -0.856 175.740 176.600 -0.005 0.000 1.000 507 E CA 0.080 56.480 56.400 0.000 0.000 0.914 507 E CB 0.225 29.928 29.700 0.005 0.000 0.948 507 E HN 0.491 nan 8.360 nan 0.000 0.444 508 I N 6.083 126.645 120.570 -0.013 0.000 2.336 508 I HA 0.234 4.405 4.170 0.003 0.000 0.292 508 I C 0.045 176.149 176.117 -0.022 0.000 0.991 508 I CA -0.738 60.546 61.300 -0.027 0.000 1.227 508 I CB 0.868 38.843 38.000 -0.041 0.000 1.366 508 I HN 0.440 nan 8.210 nan 0.000 0.466 509 I N 4.732 125.289 120.570 -0.022 0.000 2.982 509 I HA 0.683 4.855 4.170 0.003 0.000 0.312 509 I C -0.581 175.523 176.117 -0.020 0.000 1.041 509 I CA -0.854 60.439 61.300 -0.012 0.000 1.053 509 I CB 1.574 39.576 38.000 0.004 0.000 1.248 509 I HN 0.130 nan 8.210 nan 0.000 0.471 510 V N 2.393 122.301 119.914 -0.010 0.000 2.417 510 V HA 0.500 4.622 4.120 0.003 0.000 0.291 510 V C -0.227 175.864 176.094 -0.006 0.000 1.024 510 V CA -0.719 61.579 62.300 -0.003 0.000 0.861 510 V CB 1.141 32.961 31.823 -0.005 0.000 0.985 510 V HN 0.690 nan 8.190 nan 0.000 0.436 511 K N 5.399 125.816 120.400 0.029 0.000 2.274 511 K HA 0.671 4.993 4.320 0.003 0.000 0.262 511 K C -1.083 175.411 176.600 -0.177 0.000 0.961 511 K CA -0.442 55.766 56.287 -0.132 0.000 0.833 511 K CB 2.231 34.617 32.500 -0.191 0.000 1.102 511 K HN 0.532 nan 8.250 nan 0.000 0.436 512 I N 4.044 124.451 120.570 -0.273 0.000 2.307 512 I HA 0.257 4.429 4.170 0.003 0.000 0.289 512 I C -0.714 175.216 176.117 -0.312 0.000 1.021 512 I CA -0.674 60.524 61.300 -0.171 0.000 1.224 512 I CB 0.399 38.342 38.000 -0.095 0.000 1.376 512 I HN 0.378 nan 8.210 nan 0.000 0.470 513 F N 5.881 125.804 119.950 -0.045 0.000 2.408 513 F HA 0.448 4.977 4.527 0.003 0.000 0.344 513 F C 0.136 175.861 175.800 -0.124 0.000 1.112 513 F CA -0.699 57.240 58.000 -0.101 0.000 1.096 513 F CB 1.400 40.389 39.000 -0.019 0.000 1.129 513 F HN 0.032 nan 8.300 nan 0.000 0.486 514 V N 3.040 122.926 119.914 -0.048 0.000 2.409 514 V HA 0.240 4.362 4.120 0.003 0.000 0.290 514 V C -0.307 175.609 176.094 -0.296 0.000 1.017 514 V CA -0.971 61.209 62.300 -0.200 0.000 0.841 514 V CB 1.365 33.030 31.823 -0.263 0.000 1.003 514 V HN 0.720 nan 8.190 nan 0.000 0.426 515 E N 4.112 124.112 120.200 -0.333 0.000 2.167 515 E HA 0.467 4.818 4.350 0.003 0.000 0.284 515 E C -1.193 175.244 176.600 -0.272 0.000 1.016 515 E CA -0.402 55.824 56.400 -0.290 0.000 0.817 515 E CB 0.762 30.319 29.700 -0.238 0.000 1.080 515 E HN 0.504 nan 8.360 nan 0.000 0.397 516 F N 1.135 121.056 119.950 -0.048 0.000 2.380 516 F HA 0.068 4.596 4.527 0.003 0.000 0.319 516 F C 2.027 177.829 175.800 0.003 0.000 1.113 516 F CA -0.119 57.879 58.000 -0.004 0.000 1.056 516 F CB 1.223 40.228 39.000 0.008 0.000 1.289 516 F HN 0.559 nan 8.300 nan 0.000 0.515 517 S N 0.385 116.221 115.700 0.226 0.000 2.406 517 S HA 0.074 4.545 4.470 0.003 0.000 0.228 517 S C 0.318 174.983 174.600 0.110 0.000 1.020 517 S CA 0.608 58.885 58.200 0.128 0.000 0.965 517 S CB -0.172 63.090 63.200 0.104 0.000 0.798 517 S HN 0.521 nan 8.310 nan 0.000 0.488 518 I N -1.191 119.454 120.570 0.125 0.000 2.918 518 I HA 0.564 4.736 4.170 0.003 0.000 0.301 518 I C 0.720 176.869 176.117 0.052 0.000 1.312 518 I CA -0.582 60.761 61.300 0.072 0.000 1.007 518 I CB 1.570 39.597 38.000 0.046 0.000 1.281 518 I HN 0.039 nan 8.210 nan 0.000 0.440 519 A N 3.117 125.952 122.820 0.025 0.000 2.019 519 A HA -0.151 4.171 4.320 0.003 0.000 0.219 519 A C 2.084 179.651 177.584 -0.029 0.000 1.164 519 A CA 2.175 54.215 52.037 0.004 0.000 0.644 519 A CB -0.926 18.073 19.000 -0.003 0.000 0.805 519 A HN 0.930 nan 8.150 nan 0.000 0.449 520 S N 0.227 115.907 115.700 -0.035 0.000 2.383 520 S HA -0.235 4.237 4.470 0.003 0.000 0.229 520 S C 1.615 176.171 174.600 -0.073 0.000 1.030 520 S CA 1.501 59.676 58.200 -0.042 0.000 1.002 520 S CB -0.481 62.700 63.200 -0.032 0.000 0.829 520 S HN 0.723 nan 8.310 nan 0.000 0.467 521 E N 1.095 121.215 120.200 -0.134 0.000 2.072 521 E HA -0.065 4.286 4.350 0.003 0.000 0.190 521 E C 2.219 178.358 176.600 -0.769 0.000 0.982 521 E CA 1.529 57.735 56.400 -0.324 0.000 0.803 521 E CB -0.504 29.075 29.700 -0.201 0.000 0.755 521 E HN 0.622 nan 8.360 nan 0.000 0.453 522 T N 0.077 114.237 114.554 -0.656 0.000 2.788 522 T HA -0.212 4.139 4.350 0.003 0.000 0.268 522 T C 1.729 176.221 174.700 -0.347 0.000 1.044 522 T CA 1.739 63.496 62.100 -0.572 0.000 1.139 522 T CB -0.379 68.442 68.868 -0.077 0.000 0.867 522 T HN 0.286 nan 8.240 nan 0.000 0.454 523 H N 1.396 120.294 119.070 -0.287 0.000 2.357 523 H HA 0.062 4.619 4.556 0.003 0.000 0.301 523 H C 2.191 177.372 175.328 -0.245 0.000 1.082 523 H CA 1.446 57.370 56.048 -0.207 0.000 1.342 523 H CB 0.020 29.700 29.762 -0.137 0.000 1.389 523 H HN 0.251 nan 8.280 nan 0.000 0.511 524 K N -0.101 120.154 120.400 -0.242 0.000 2.026 524 K HA -0.112 4.210 4.320 0.003 0.000 0.208 524 K C 2.450 178.708 176.600 -0.570 0.000 1.048 524 K CA 1.072 57.194 56.287 -0.275 0.000 0.929 524 K CB -0.216 32.223 32.500 -0.102 0.000 0.713 524 K HN 0.340 nan 8.250 nan 0.000 0.439 525 A N 1.627 123.959 122.820 -0.814 0.000 1.865 525 A HA -0.198 4.123 4.320 0.003 0.000 0.217 525 A C 2.193 179.327 177.584 -0.750 0.000 1.191 525 A CA 1.567 52.854 52.037 -1.249 0.000 0.623 525 A CB -0.752 17.792 19.000 -0.759 0.000 0.826 525 A HN 0.201 nan 8.150 nan 0.000 0.444 526 I N -0.552 119.732 120.570 -0.477 0.000 2.163 526 I HA -0.304 3.867 4.170 0.003 0.000 0.243 526 I C 2.775 178.700 176.117 -0.319 0.000 1.085 526 I CA 1.426 62.531 61.300 -0.324 0.000 1.347 526 I CB -0.387 37.462 38.000 -0.250 0.000 1.044 526 I HN 0.354 nan 8.210 nan 0.000 0.408 527 Q N 0.440 120.004 119.800 -0.393 0.000 2.135 527 Q HA -0.183 4.158 4.340 0.003 0.000 0.204 527 Q C 2.402 178.280 176.000 -0.203 0.000 0.981 527 Q CA 1.933 57.556 55.803 -0.299 0.000 0.856 527 Q CB -0.410 28.125 28.738 -0.337 0.000 0.902 527 Q HN 0.609 nan 8.270 nan 0.000 0.425 528 A N -0.027 122.633 122.820 -0.267 0.000 1.970 528 A HA -0.001 4.321 4.320 0.003 0.000 0.216 528 A C 2.064 179.627 177.584 -0.035 0.000 1.170 528 A CA 0.676 52.636 52.037 -0.128 0.000 0.645 528 A CB -0.192 18.733 19.000 -0.124 0.000 0.816 528 A HN 0.277 nan 8.150 nan 0.000 0.447 529 L N -1.056 120.088 121.223 -0.132 0.000 2.357 529 L HA 0.105 4.447 4.340 0.003 0.000 0.211 529 L C 0.677 177.564 176.870 0.027 0.000 1.075 529 L CA -0.207 54.635 54.840 0.003 0.000 0.830 529 L CB -0.322 41.657 42.059 -0.133 0.000 0.996 529 L HN 0.271 nan 8.230 nan 0.000 0.467 530 N N 0.969 119.635 118.700 -0.057 0.000 2.411 530 N HA 0.126 4.868 4.740 0.003 0.000 0.261 530 N C 1.027 176.515 175.510 -0.036 0.000 1.248 530 N CA 1.336 54.351 53.050 -0.058 0.000 0.885 530 N CB 0.768 39.205 38.487 -0.084 0.000 1.062 530 N HN 0.336 nan 8.380 nan 0.000 0.471 531 G N 1.789 110.548 108.800 -0.068 0.000 2.179 531 G HA2 -0.286 3.676 3.960 0.003 0.000 0.260 531 G HA3 -0.286 3.676 3.960 0.003 0.000 0.260 531 G C 0.235 175.067 174.900 -0.113 0.000 0.977 531 G CA 0.264 45.302 45.100 -0.103 0.000 0.641 531 G HN 0.644 nan 8.290 nan 0.000 0.533 532 R N -0.882 119.610 120.500 -0.013 0.000 2.532 532 R HA 0.632 4.973 4.340 0.003 0.000 0.272 532 R C -0.450 175.821 176.300 -0.048 0.000 1.032 532 R CA -0.882 55.257 56.100 0.065 0.000 1.089 532 R CB 0.296 30.735 30.300 0.232 0.000 1.098 532 R HN 0.257 nan 8.270 nan 0.000 0.526 533 W N 2.692 123.865 121.300 -0.212 0.000 2.335 533 W HA 0.396 5.058 4.660 0.003 0.000 0.307 533 W C -0.712 175.527 176.519 -0.467 0.000 1.117 533 W CA -0.109 57.118 57.345 -0.197 0.000 1.228 533 W CB 0.514 29.882 29.460 -0.154 0.000 1.240 533 W HN 0.307 nan 8.180 nan 0.000 0.468 534 F N 2.995 123.047 119.950 0.170 0.000 2.716 534 F HA 0.568 5.097 4.527 0.003 0.000 0.354 534 F C 0.186 176.045 175.800 0.099 0.000 1.168 534 F CA -1.051 57.019 58.000 0.117 0.000 1.045 534 F CB 0.979 40.022 39.000 0.071 0.000 1.311 534 F HN 0.374 nan 8.300 nan 0.000 0.477 535 A N 1.775 124.729 122.820 0.224 0.000 2.287 535 A HA 0.721 5.042 4.320 0.003 0.000 0.317 535 A C 0.835 178.516 177.584 0.161 0.000 1.220 535 A CA 0.201 52.332 52.037 0.157 0.000 0.835 535 A CB 0.817 19.867 19.000 0.083 0.000 1.180 535 A HN 1.397 nan 8.150 nan 0.000 0.500 536 G N 2.231 111.171 108.800 0.234 0.000 2.284 536 G HA2 -0.175 3.787 3.960 0.003 0.000 0.216 536 G HA3 -0.175 3.787 3.960 0.003 0.000 0.216 536 G C 0.304 175.439 174.900 0.392 0.000 1.009 536 G CA 0.033 45.281 45.100 0.246 0.000 0.625 536 G HN 0.851 nan 8.290 nan 0.000 0.501 537 R N 0.626 121.314 120.500 0.314 0.000 2.445 537 R HA 0.551 4.892 4.340 0.003 0.000 0.308 537 R C -0.292 175.941 176.300 -0.112 0.000 0.961 537 R CA -0.790 55.392 56.100 0.137 0.000 0.862 537 R CB 1.911 32.251 30.300 0.067 0.000 1.144 537 R HN 0.164 nan 8.270 nan 0.000 0.447 538 K N 2.802 122.793 120.400 -0.681 0.000 2.316 538 K HA 0.177 4.498 4.320 0.003 0.000 0.289 538 K C -0.662 175.657 176.600 -0.468 0.000 1.070 538 K CA -0.304 55.304 56.287 -1.131 0.000 0.928 538 K CB 0.809 32.315 32.500 -1.656 0.000 1.039 538 K HN 0.303 nan 8.250 nan 0.000 0.480 539 V N 5.099 124.843 119.914 -0.282 0.000 2.439 539 V HA 0.166 4.288 4.120 0.003 0.000 0.282 539 V C -0.119 175.903 176.094 -0.120 0.000 1.039 539 V CA -0.948 61.284 62.300 -0.114 0.000 0.913 539 V CB 1.548 33.388 31.823 0.028 0.000 0.983 539 V HN 0.486 nan 8.190 nan 0.000 0.460 540 V N 4.749 124.598 119.914 -0.108 0.000 2.385 540 V HA 0.588 4.709 4.120 0.003 0.000 0.269 540 V C 0.597 176.640 176.094 -0.086 0.000 1.043 540 V CA -0.210 62.035 62.300 -0.092 0.000 0.906 540 V CB 1.052 32.829 31.823 -0.078 0.000 0.995 540 V HN 0.989 nan 8.190 nan 0.000 0.467 541 A N 5.008 127.777 122.820 -0.085 0.000 2.304 541 A HA 0.846 5.168 4.320 0.003 0.000 0.323 541 A C -0.282 177.253 177.584 -0.081 0.000 1.195 541 A CA -0.457 51.524 52.037 -0.094 0.000 0.826 541 A CB 0.996 19.927 19.000 -0.116 0.000 1.184 541 A HN 0.835 nan 8.150 nan 0.000 0.496 542 E N 0.993 121.157 120.200 -0.061 0.000 2.390 542 E HA 0.453 4.805 4.350 0.003 0.000 0.280 542 E C -0.885 175.721 176.600 0.010 0.000 0.992 542 E CA -0.802 55.581 56.400 -0.028 0.000 0.790 542 E CB 2.189 31.883 29.700 -0.010 0.000 1.248 542 E HN 0.787 nan 8.360 nan 0.000 0.447 543 V N 0.701 120.629 119.914 0.022 0.000 2.740 543 V HA 0.301 4.422 4.120 0.003 0.000 0.303 543 V C -0.578 175.589 176.094 0.122 0.000 1.054 543 V CA -0.037 62.297 62.300 0.057 0.000 1.106 543 V CB 0.208 32.050 31.823 0.032 0.000 0.957 543 V HN 0.631 nan 8.190 nan 0.000 0.486 544 Y N 1.844 122.162 120.300 0.030 0.000 2.391 544 Y HA 0.468 5.019 4.550 0.003 0.000 0.341 544 Y C 0.152 176.095 175.900 0.073 0.000 0.965 544 Y CA -1.027 57.124 58.100 0.085 0.000 1.067 544 Y CB 1.609 40.190 38.460 0.201 0.000 1.199 544 Y HN 0.987 nan 8.280 nan 0.000 0.450 545 D N 3.925 124.089 120.400 -0.392 0.000 2.581 545 D HA -0.102 4.540 4.640 0.003 0.000 0.238 545 D C 1.006 177.335 176.300 0.048 0.000 1.145 545 D CA 0.924 54.810 54.000 -0.190 0.000 0.866 545 D CB 1.013 41.643 40.800 -0.283 0.000 1.151 545 D HN 0.786 nan 8.370 nan 0.000 0.500 546 Q N 2.846 122.691 119.800 0.074 0.000 2.123 546 Q HA -0.188 4.154 4.340 0.003 0.000 0.199 546 Q C 1.581 177.674 176.000 0.156 0.000 0.966 546 Q CA 1.074 56.960 55.803 0.138 0.000 0.845 546 Q CB 0.113 28.900 28.738 0.082 0.000 0.907 546 Q HN 0.757 nan 8.270 nan 0.000 0.439 547 E N 0.101 120.348 120.200 0.079 0.000 2.077 547 E HA -0.208 4.143 4.350 0.003 0.000 0.193 547 E C 2.067 178.705 176.600 0.063 0.000 0.989 547 E CA 0.788 57.221 56.400 0.056 0.000 0.800 547 E CB 0.127 29.838 29.700 0.018 0.000 0.746 547 E HN 0.263 nan 8.360 nan 0.000 0.452 548 R N -0.441 120.098 120.500 0.066 0.000 2.083 548 R HA -0.177 4.165 4.340 0.003 0.000 0.237 548 R C 2.346 178.731 176.300 0.142 0.000 1.137 548 R CA 1.701 57.853 56.100 0.086 0.000 0.951 548 R CB -0.519 29.818 30.300 0.062 0.000 0.851 548 R HN 0.249 nan 8.270 nan 0.000 0.434 549 F N 2.170 122.182 119.950 0.104 0.000 2.102 549 F HA -0.207 4.322 4.527 0.003 0.000 0.298 549 F C 1.654 177.414 175.800 -0.068 0.000 1.105 549 F CA 1.693 59.684 58.000 -0.015 0.000 1.239 549 F CB -0.123 38.902 39.000 0.042 0.000 0.991 549 F HN -0.042 nan 8.300 nan 0.000 0.474 550 D N -0.146 120.318 120.400 0.106 0.000 2.263 550 D HA -0.145 4.497 4.640 0.003 0.000 0.208 550 D C 1.130 177.374 176.300 -0.093 0.000 0.971 550 D CA 0.992 54.994 54.000 0.004 0.000 0.867 550 D CB -0.376 40.467 40.800 0.072 0.000 0.929 550 D HN 0.394 nan 8.370 nan 0.000 0.492 551 N N -0.177 118.469 118.700 -0.089 0.000 2.238 551 N HA 0.026 4.767 4.740 0.003 0.000 0.222 551 N C -0.398 175.029 175.510 -0.138 0.000 1.133 551 N CA 0.043 53.039 53.050 -0.091 0.000 0.854 551 N CB 0.871 39.332 38.487 -0.044 0.000 1.041 551 N HN -0.196 nan 8.380 nan 0.000 0.510 552 S N 0.803 116.355 115.700 -0.246 0.000 3.635 552 S HA -0.188 4.284 4.470 0.003 0.000 0.328 552 S C -0.275 174.187 174.600 -0.231 0.000 1.135 552 S CA 0.725 58.746 58.200 -0.299 0.000 0.942 552 S CB -1.254 61.816 63.200 -0.218 0.000 0.930 552 S HN 0.560 nan 8.310 nan 0.000 0.512 553 D N 0.886 121.183 120.400 -0.173 0.000 2.443 553 D HA 0.472 5.114 4.640 0.003 0.000 0.221 553 D C 0.515 176.761 176.300 -0.090 0.000 1.097 553 D CA -0.493 53.454 54.000 -0.088 0.000 0.865 553 D CB 0.269 41.067 40.800 -0.003 0.000 1.034 553 D HN 0.349 nan 8.370 nan 0.000 0.511 554 L N 2.849 123.901 121.223 -0.286 0.000 2.910 554 L HA 0.130 4.471 4.340 0.003 0.000 0.252 554 L C 1.692 178.507 176.870 -0.091 0.000 1.195 554 L CA -0.111 54.401 54.840 -0.546 0.000 1.003 554 L CB 0.101 41.292 42.059 -1.447 0.000 1.328 554 L HN 0.325 nan 8.230 nan 0.000 0.540 555 S N -0.716 115.071 115.700 0.145 0.000 2.501 555 S HA 0.186 4.657 4.470 0.003 0.000 0.220 555 S C 1.184 175.958 174.600 0.290 0.000 0.997 555 S CA 0.154 58.495 58.200 0.235 0.000 0.919 555 S CB 0.199 63.498 63.200 0.165 0.000 0.778 555 S HN 0.278 nan 8.310 nan 0.000 0.523 556 A N 0.000 123.058 122.820 0.396 0.000 2.254 556 A HA 0.000 4.322 4.320 0.003 0.000 0.244 556 A CA 0.000 52.207 52.037 0.283 0.000 0.836 556 A CB 0.000 19.014 19.000 0.023 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486