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 2vqz_1_B DATA FIRST_RESID 320 DATA SEQUENCE SSSFSFGGFT FKRTSGSSIK REEEVLTGNL QTLKIRVHEG YEEFTXVGKR DATA SEQUENCE ATAILRKATR RLVQLIVSGK DEQSIAEAII VAXVFSQEDC XIKAVRGDLN DATA SEQUENCE FVXXANQRLN PXHQLLRHFQ KDAKVLFQNW GIEHIDNVXG XVGVLPDXTP DATA SEQUENCE STEXSXRGIR VSK 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 320 S HA 0.000 nan 4.470 nan 0.000 0.327 320 S C 0.000 174.641 174.600 0.069 0.000 1.055 320 S CA 0.000 58.224 58.200 0.040 0.000 1.107 320 S CB 0.000 63.218 63.200 0.029 0.000 0.593 321 S N 1.471 117.230 115.700 0.098 0.000 2.538 321 S HA 0.860 5.322 4.470 -0.012 0.000 0.288 321 S C -1.184 173.531 174.600 0.192 0.000 1.108 321 S CA -0.248 58.049 58.200 0.161 0.000 0.971 321 S CB 1.591 64.915 63.200 0.207 0.000 1.041 321 S HN 0.653 nan 8.310 nan 0.000 0.483 322 S N 2.738 118.556 115.700 0.197 0.000 2.570 322 S HA 0.937 5.400 4.470 -0.012 0.000 0.286 322 S C -1.315 173.438 174.600 0.254 0.000 1.099 322 S CA -0.637 57.635 58.200 0.120 0.000 0.913 322 S CB 1.076 64.317 63.200 0.068 0.000 1.085 322 S HN 0.760 nan 8.310 nan 0.000 0.480 323 F N -1.231 118.818 119.950 0.165 0.000 2.779 323 F HA 0.794 5.317 4.527 -0.006 0.000 0.316 323 F C -0.542 175.371 175.800 0.189 0.000 1.164 323 F CA -1.031 57.049 58.000 0.134 0.000 0.924 323 F CB 1.107 40.154 39.000 0.077 0.000 1.348 323 F HN 0.410 nan 8.300 nan 0.000 0.467 324 S N 1.040 116.983 115.700 0.404 0.000 2.451 324 S HA 0.768 5.230 4.470 -0.012 0.000 0.301 324 S C -1.792 173.129 174.600 0.535 0.000 1.116 324 S CA -0.386 58.026 58.200 0.353 0.000 1.093 324 S CB 0.698 64.039 63.200 0.235 0.000 1.017 324 S HN 0.636 nan 8.310 nan 0.000 0.482 325 F N 2.713 122.863 119.950 0.333 0.000 2.605 325 F HA 0.534 5.052 4.527 -0.014 0.000 0.320 325 F C 0.533 176.531 175.800 0.330 0.000 1.159 325 F CA 0.025 58.181 58.000 0.260 0.000 0.999 325 F CB 1.171 40.200 39.000 0.049 0.000 1.258 325 F HN 0.769 nan 8.300 nan 0.000 0.464 326 G N 3.057 111.615 108.800 -0.403 0.000 2.225 326 G HA2 0.112 4.065 3.960 -0.012 0.000 0.267 326 G HA3 0.112 4.065 3.960 -0.012 0.000 0.267 326 G C 1.157 176.075 174.900 0.031 0.000 1.024 326 G CA 0.978 45.911 45.100 -0.278 0.000 0.784 326 G HN 2.372 nan 8.290 nan 0.000 0.507 327 G N -2.620 106.187 108.800 0.011 0.000 2.157 327 G HA2 -0.140 3.812 3.960 -0.012 0.000 0.248 327 G HA3 -0.140 3.812 3.960 -0.012 0.000 0.248 327 G C 0.164 174.878 174.900 -0.310 0.000 0.979 327 G CA 0.436 45.453 45.100 -0.138 0.000 0.650 327 G HN 1.252 nan 8.290 nan 0.000 0.529 328 F N 1.004 120.972 119.950 0.030 0.000 2.495 328 F HA 0.576 5.090 4.527 -0.021 0.000 0.327 328 F C 0.717 176.547 175.800 0.050 0.000 1.103 328 F CA -0.618 57.368 58.000 -0.024 0.000 0.949 328 F CB 2.152 41.063 39.000 -0.147 0.000 1.142 328 F HN -0.078 nan 8.300 nan 0.000 0.457 329 T N 4.184 118.799 114.554 0.101 0.000 2.737 329 T HA 0.294 4.636 4.350 -0.012 0.000 0.296 329 T C -0.444 174.209 174.700 -0.078 0.000 0.922 329 T CA -0.078 62.050 62.100 0.047 0.000 1.079 329 T CB -0.317 68.550 68.868 -0.002 0.000 0.892 329 T HN 0.201 nan 8.240 nan 0.000 0.514 330 F N 2.954 122.651 119.950 -0.422 0.000 2.410 330 F HA 0.397 4.922 4.527 -0.003 0.000 0.348 330 F C 0.842 176.395 175.800 -0.412 0.000 1.106 330 F CA -0.661 56.977 58.000 -0.602 0.000 1.163 330 F CB 1.042 39.197 39.000 -1.409 0.000 1.129 330 F HN 0.283 nan 8.300 nan 0.000 0.516 331 K N 4.648 125.057 120.400 0.015 0.000 2.450 331 K HA 0.364 4.677 4.320 -0.012 0.000 0.257 331 K C -0.682 176.014 176.600 0.161 0.000 0.953 331 K CA -0.855 55.475 56.287 0.071 0.000 0.844 331 K CB 1.116 33.622 32.500 0.010 0.000 1.103 331 K HN 0.656 nan 8.250 nan 0.000 0.429 332 R N 2.718 123.307 120.500 0.148 0.000 2.316 332 R HA 0.049 4.382 4.340 -0.012 0.000 0.314 332 R C 0.473 176.687 176.300 -0.143 0.000 1.069 332 R CA 0.436 56.431 56.100 -0.174 0.000 0.959 332 R CB 0.520 30.708 30.300 -0.187 0.000 0.987 332 R HN 0.858 nan 8.270 nan 0.000 0.446 333 T N -1.017 113.417 114.554 -0.201 0.000 2.990 333 T HA 0.237 4.579 4.350 -0.012 0.000 0.250 333 T C 0.325 174.969 174.700 -0.094 0.000 1.041 333 T CA -0.147 61.891 62.100 -0.105 0.000 1.010 333 T CB 0.492 69.320 68.868 -0.067 0.000 1.003 333 T HN 0.311 nan 8.240 nan 0.000 0.499 334 S N -0.848 114.757 115.700 -0.159 0.000 2.570 334 S HA 0.682 5.145 4.470 -0.012 0.000 0.270 334 S C 0.029 174.536 174.600 -0.155 0.000 1.149 334 S CA -0.072 58.082 58.200 -0.077 0.000 0.837 334 S CB 1.411 64.635 63.200 0.039 0.000 1.124 334 S HN 1.152 nan 8.310 nan 0.000 0.465 335 G N 1.642 110.430 108.800 -0.021 0.000 2.725 335 G HA2 0.157 4.110 3.960 -0.012 0.000 0.220 335 G HA3 0.157 4.110 3.960 -0.012 0.000 0.220 335 G C -0.428 174.451 174.900 -0.035 0.000 1.357 335 G CA -0.083 45.014 45.100 -0.005 0.000 0.866 335 G HN 1.932 nan 8.290 nan 0.000 0.548 336 S N -1.962 113.738 115.700 -0.000 0.000 2.611 336 S HA 0.974 5.436 4.470 -0.012 0.000 0.268 336 S C -0.469 174.170 174.600 0.066 0.000 1.156 336 S CA 0.584 58.804 58.200 0.034 0.000 0.817 336 S CB 1.542 64.769 63.200 0.045 0.000 1.122 336 S HN 2.706 nan 8.310 nan 0.000 0.466 337 S N -0.084 115.672 115.700 0.095 0.000 2.596 337 S HA 0.819 5.281 4.470 -0.012 0.000 0.270 337 S C -0.724 173.912 174.600 0.060 0.000 1.155 337 S CA -0.966 57.298 58.200 0.106 0.000 0.827 337 S CB 0.822 64.140 63.200 0.197 0.000 1.130 337 S HN 1.599 nan 8.310 nan 0.000 0.467 338 I N -1.398 119.176 120.570 0.006 0.000 3.023 338 I HA 0.749 4.911 4.170 -0.012 0.000 0.312 338 I C -1.040 174.969 176.117 -0.179 0.000 1.056 338 I CA -1.235 60.028 61.300 -0.062 0.000 1.033 338 I CB 1.797 39.774 38.000 -0.039 0.000 1.233 338 I HN 0.603 nan 8.210 nan 0.000 0.462 339 K N 2.213 122.471 120.400 -0.237 0.000 2.259 339 K HA 0.618 4.931 4.320 -0.012 0.000 0.249 339 K C -1.006 175.479 176.600 -0.191 0.000 0.942 339 K CA -0.881 55.196 56.287 -0.350 0.000 0.816 339 K CB 2.535 34.778 32.500 -0.427 0.000 1.155 339 K HN 0.532 nan 8.250 nan 0.000 0.428 340 R N 2.149 122.549 120.500 -0.166 0.000 2.515 340 R HA 0.101 4.433 4.340 -0.012 0.000 0.291 340 R C -1.320 174.926 176.300 -0.090 0.000 1.046 340 R CA -0.502 55.537 56.100 -0.102 0.000 0.914 340 R CB 1.692 31.949 30.300 -0.071 0.000 1.191 340 R HN 0.793 nan 8.270 nan 0.000 0.435 341 E N 3.302 123.459 120.200 -0.073 0.000 2.324 341 E HA 0.058 4.401 4.350 -0.012 0.000 0.271 341 E C -0.961 175.616 176.600 -0.039 0.000 1.028 341 E CA 0.291 56.658 56.400 -0.055 0.000 0.890 341 E CB 0.844 30.517 29.700 -0.046 0.000 1.004 341 E HN 0.475 nan 8.360 nan 0.000 0.431 342 E N 3.274 123.455 120.200 -0.032 0.000 2.369 342 E HA 0.282 4.625 4.350 -0.012 0.000 0.270 342 E C -1.140 175.451 176.600 -0.014 0.000 0.909 342 E CA -0.843 55.544 56.400 -0.022 0.000 0.775 342 E CB 1.893 31.580 29.700 -0.021 0.000 1.270 342 E HN 0.483 nan 8.360 nan 0.000 0.445 343 E N 1.142 121.337 120.200 -0.009 0.000 2.187 343 E HA 0.410 4.752 4.350 -0.012 0.000 0.268 343 E C -0.950 175.650 176.600 0.000 0.000 0.896 343 E CA -0.693 55.705 56.400 -0.003 0.000 0.766 343 E CB 2.121 31.819 29.700 -0.003 0.000 1.142 343 E HN 0.265 nan 8.360 nan 0.000 0.408 344 V N 0.453 120.370 119.914 0.005 0.000 3.074 344 V HA 0.639 4.751 4.120 -0.012 0.000 0.314 344 V C -0.888 175.213 176.094 0.012 0.000 1.117 344 V CA -1.041 61.265 62.300 0.010 0.000 1.014 344 V CB 1.563 33.395 31.823 0.016 0.000 1.057 344 V HN 0.538 nan 8.190 nan 0.000 0.438 345 L N 2.635 123.867 121.223 0.014 0.000 2.341 345 L HA 0.631 4.964 4.340 -0.012 0.000 0.278 345 L C 0.764 177.646 176.870 0.020 0.000 1.005 345 L CA -0.362 54.485 54.840 0.012 0.000 0.818 345 L CB 2.217 44.281 42.059 0.009 0.000 1.259 345 L HN 1.081 nan 8.230 nan 0.000 0.418 346 T N -0.911 113.650 114.554 0.013 0.000 2.732 346 T HA 0.135 4.478 4.350 -0.012 0.000 0.287 346 T C 1.379 176.091 174.700 0.021 0.000 0.993 346 T CA 0.001 62.111 62.100 0.017 0.000 0.966 346 T CB 1.162 70.020 68.868 -0.017 0.000 1.047 346 T HN 0.702 nan 8.240 nan 0.000 0.527 347 G N -0.009 108.811 108.800 0.033 0.000 2.586 347 G HA2 -0.147 3.806 3.960 -0.012 0.000 0.215 347 G HA3 -0.147 3.806 3.960 -0.012 0.000 0.215 347 G C 1.115 176.026 174.900 0.017 0.000 1.128 347 G CA 0.286 45.408 45.100 0.038 0.000 0.774 347 G HN 0.752 nan 8.290 nan 0.000 0.543 348 N N -0.133 118.565 118.700 -0.004 0.000 2.275 348 N HA 0.208 4.941 4.740 -0.012 0.000 0.236 348 N C 1.056 176.560 175.510 -0.011 0.000 1.154 348 N CA -0.402 52.642 53.050 -0.011 0.000 0.866 348 N CB -0.240 38.230 38.487 -0.029 0.000 1.093 348 N HN 0.130 nan 8.380 nan 0.000 0.515 349 L N -0.495 120.726 121.223 -0.004 0.000 3.976 349 L HA -0.301 4.032 4.340 -0.012 0.000 0.418 349 L C 0.102 176.967 176.870 -0.008 0.000 1.177 349 L CA 0.597 55.435 54.840 -0.003 0.000 0.968 349 L CB -1.280 40.778 42.059 -0.002 0.000 1.933 349 L HN 0.508 nan 8.230 nan 0.000 0.976 350 Q N 0.664 120.455 119.800 -0.014 0.000 2.286 350 Q HA 0.224 4.556 4.340 -0.012 0.000 0.257 350 Q C 0.116 176.111 176.000 -0.008 0.000 0.941 350 Q CA -0.142 55.651 55.803 -0.016 0.000 0.912 350 Q CB 1.094 29.814 28.738 -0.030 0.000 1.192 350 Q HN 0.140 nan 8.270 nan 0.000 0.410 351 T N 5.249 119.800 114.554 -0.005 0.000 2.814 351 T HA 0.313 4.656 4.350 -0.012 0.000 0.297 351 T C -0.238 174.464 174.700 0.003 0.000 0.956 351 T CA -0.099 62.001 62.100 -0.000 0.000 1.123 351 T CB 0.115 68.983 68.868 -0.001 0.000 0.902 351 T HN 0.448 nan 8.240 nan 0.000 0.528 352 L N 3.477 124.705 121.223 0.009 0.000 2.333 352 L HA 0.497 4.829 4.340 -0.012 0.000 0.280 352 L C 0.310 177.187 176.870 0.012 0.000 1.004 352 L CA -0.896 53.953 54.840 0.015 0.000 0.820 352 L CB 1.847 43.921 42.059 0.025 0.000 1.247 352 L HN 0.440 nan 8.230 nan 0.000 0.416 353 K N 5.241 125.648 120.400 0.011 0.000 2.267 353 K HA 0.540 4.853 4.320 -0.012 0.000 0.282 353 K C -0.777 175.826 176.600 0.005 0.000 1.078 353 K CA -0.339 55.950 56.287 0.004 0.000 0.903 353 K CB 0.618 33.119 32.500 0.002 0.000 1.111 353 K HN 0.576 nan 8.250 nan 0.000 0.475 354 I N 0.302 120.870 120.570 -0.004 0.000 2.892 354 I HA 0.509 4.672 4.170 -0.012 0.000 0.306 354 I C -0.808 175.290 176.117 -0.031 0.000 1.078 354 I CA -1.339 59.954 61.300 -0.010 0.000 1.032 354 I CB 2.083 40.079 38.000 -0.007 0.000 1.229 354 I HN 0.346 nan 8.210 nan 0.000 0.435 355 R N 3.488 123.961 120.500 -0.044 0.000 2.205 355 R HA 0.488 4.821 4.340 -0.012 0.000 0.342 355 R C -1.007 175.245 176.300 -0.080 0.000 1.058 355 R CA -0.682 55.368 56.100 -0.083 0.000 0.904 355 R CB 1.404 31.637 30.300 -0.112 0.000 1.089 355 R HN 0.485 nan 8.270 nan 0.000 0.471 356 V N 4.752 124.614 119.914 -0.086 0.000 2.508 356 V HA 0.020 4.133 4.120 -0.012 0.000 0.281 356 V C 0.662 176.691 176.094 -0.109 0.000 1.041 356 V CA -0.126 62.139 62.300 -0.059 0.000 1.016 356 V CB 0.482 32.280 31.823 -0.042 0.000 0.984 356 V HN 0.652 nan 8.190 nan 0.000 0.478 357 H N 4.277 123.267 119.070 -0.133 0.000 2.620 357 H HA 0.357 4.906 4.556 -0.011 0.000 0.313 357 H C -0.299 174.996 175.328 -0.056 0.000 1.075 357 H CA -0.237 55.747 56.048 -0.107 0.000 1.397 357 H CB 1.258 30.926 29.762 -0.157 0.000 1.446 357 H HN 0.676 nan 8.280 nan 0.000 0.493 358 E N 1.969 122.188 120.200 0.032 0.000 2.145 358 E HA 0.506 4.849 4.350 -0.012 0.000 0.270 358 E C -0.201 176.438 176.600 0.065 0.000 0.906 358 E CA -0.775 55.648 56.400 0.037 0.000 0.761 358 E CB 2.151 31.852 29.700 0.003 0.000 1.116 358 E HN 0.903 nan 8.360 nan 0.000 0.408 359 G N 2.053 110.906 108.800 0.088 0.000 2.348 359 G HA2 -0.130 3.822 3.960 -0.012 0.000 0.606 359 G HA3 -0.130 3.822 3.960 -0.012 0.000 0.606 359 G C -1.702 173.284 174.900 0.144 0.000 1.466 359 G CA -1.210 43.957 45.100 0.112 0.000 0.950 359 G HN 0.429 nan 8.290 nan 0.000 0.657 360 Y N 1.322 121.658 120.300 0.060 0.000 2.526 360 Y HA 0.577 5.119 4.550 -0.013 0.000 0.330 360 Y C 0.399 176.330 175.900 0.053 0.000 1.156 360 Y CA 0.617 58.755 58.100 0.062 0.000 1.419 360 Y CB 0.719 39.202 38.460 0.039 0.000 1.250 360 Y HN 0.631 nan 8.280 nan 0.000 0.540 361 E N 4.523 124.234 120.200 -0.816 0.000 2.343 361 E HA 0.213 4.555 4.350 -0.012 0.000 0.278 361 E C -1.708 174.386 176.600 -0.843 0.000 0.910 361 E CA -1.010 54.945 56.400 -0.741 0.000 0.757 361 E CB 2.149 31.684 29.700 -0.275 0.000 1.218 361 E HN 0.686 nan 8.360 nan 0.000 0.435 362 E N 2.623 122.361 120.200 -0.770 0.000 2.222 362 E HA 0.488 4.830 4.350 -0.012 0.000 0.267 362 E C -1.508 174.755 176.600 -0.561 0.000 0.884 362 E CA -0.518 55.623 56.400 -0.431 0.000 0.764 362 E CB 0.983 30.566 29.700 -0.195 0.000 1.169 362 E HN 0.253 nan 8.360 nan 0.000 0.413 363 F N 0.977 120.903 119.950 -0.041 0.000 2.577 363 F HA 0.341 4.859 4.527 -0.016 0.000 0.318 363 F C 0.775 176.493 175.800 -0.136 0.000 1.065 363 F CA -0.656 57.306 58.000 -0.064 0.000 0.929 363 F CB 2.083 41.064 39.000 -0.031 0.000 1.237 363 F HN 0.384 nan 8.300 nan 0.000 0.468 367 G N 2.499 111.268 108.800 -0.052 0.000 2.820 367 G HA2 0.596 4.549 3.960 -0.012 0.000 0.291 367 G HA3 0.596 4.549 3.960 -0.012 0.000 0.291 367 G C 0.323 175.069 174.900 -0.256 0.000 1.323 367 G CA -0.540 44.276 45.100 -0.473 0.000 1.055 367 G HN 0.615 nan 8.290 nan 0.000 0.520 368 K N -0.810 119.420 120.400 -0.283 0.000 2.097 368 K HA 0.012 4.324 4.320 -0.012 0.000 0.205 368 K C 1.964 178.498 176.600 -0.110 0.000 1.050 368 K CA 0.965 57.155 56.287 -0.162 0.000 0.938 368 K CB 0.103 32.512 32.500 -0.151 0.000 0.718 368 K HN 0.232 nan 8.250 nan 0.000 0.442 369 R N -0.981 119.452 120.500 -0.111 0.000 2.509 369 R HA 0.297 4.630 4.340 -0.012 0.000 0.297 369 R C -0.772 175.527 176.300 -0.001 0.000 0.951 369 R CA -0.160 55.910 56.100 -0.050 0.000 1.103 369 R CB 1.704 31.976 30.300 -0.047 0.000 1.283 369 R HN 0.025 nan 8.270 nan 0.000 0.534 370 A N 0.099 122.938 122.820 0.031 0.000 2.608 370 A HA 0.562 4.874 4.320 -0.012 0.000 0.292 370 A C -0.772 176.899 177.584 0.146 0.000 1.066 370 A CA -0.617 51.480 52.037 0.101 0.000 0.676 370 A CB 1.464 20.564 19.000 0.167 0.000 1.277 370 A HN 0.060 nan 8.150 nan 0.000 0.413 371 T N -1.615 112.982 114.554 0.072 0.000 2.883 371 T HA 1.009 5.351 4.350 -0.012 0.000 0.296 371 T C -0.374 174.294 174.700 -0.052 0.000 1.117 371 T CA -0.108 62.008 62.100 0.027 0.000 1.006 371 T CB 1.663 70.527 68.868 -0.007 0.000 1.191 371 T HN 2.517 nan 8.240 nan 0.000 0.508 372 A N 0.861 123.610 122.820 -0.118 0.000 2.610 372 A HA 0.780 5.092 4.320 -0.012 0.000 0.291 372 A C -1.509 175.994 177.584 -0.135 0.000 1.086 372 A CA -1.072 50.875 52.037 -0.149 0.000 0.677 372 A CB 1.189 20.043 19.000 -0.243 0.000 1.278 372 A HN 0.949 nan 8.150 nan 0.000 0.414 373 I N 1.038 121.552 120.570 -0.093 0.000 2.406 373 I HA 0.512 4.675 4.170 -0.012 0.000 0.290 373 I C -1.067 175.029 176.117 -0.034 0.000 0.999 373 I CA -0.736 60.531 61.300 -0.055 0.000 1.124 373 I CB 1.697 39.684 38.000 -0.022 0.000 1.289 373 I HN 0.539 nan 8.210 nan 0.000 0.441 374 L N 7.222 128.450 121.223 0.007 0.000 2.356 374 L HA 0.563 4.896 4.340 -0.012 0.000 0.277 374 L C -0.712 176.246 176.870 0.147 0.000 0.996 374 L CA -0.197 54.690 54.840 0.078 0.000 0.822 374 L CB 1.426 43.537 42.059 0.087 0.000 1.256 374 L HN 0.504 nan 8.230 nan 0.000 0.413 375 R N 4.308 124.899 120.500 0.151 0.000 2.407 375 R HA 0.622 4.954 4.340 -0.012 0.000 0.303 375 R C -0.945 175.484 176.300 0.215 0.000 0.981 375 R CA -0.757 55.446 56.100 0.172 0.000 0.905 375 R CB 1.666 32.120 30.300 0.258 0.000 1.099 375 R HN 0.583 nan 8.270 nan 0.000 0.459 376 K N 1.602 122.112 120.400 0.182 0.000 2.508 376 K HA 0.732 5.045 4.320 -0.012 0.000 0.260 376 K C -1.737 174.978 176.600 0.192 0.000 0.949 376 K CA -0.555 55.870 56.287 0.229 0.000 0.834 376 K CB 2.264 34.968 32.500 0.340 0.000 1.365 376 K HN 0.652 nan 8.250 nan 0.000 0.437 377 A N 0.719 123.654 122.820 0.193 0.000 2.548 377 A HA 0.537 4.849 4.320 -0.012 0.000 0.282 377 A C -1.046 176.611 177.584 0.121 0.000 1.288 377 A CA -0.631 51.514 52.037 0.181 0.000 0.748 377 A CB 0.935 20.053 19.000 0.196 0.000 1.339 377 A HN 0.583 nan 8.150 nan 0.000 0.475 378 T N 2.331 116.943 114.554 0.096 0.000 2.736 378 T HA 0.267 4.610 4.350 -0.012 0.000 0.275 378 T C 0.185 174.913 174.700 0.046 0.000 0.962 378 T CA 0.590 62.726 62.100 0.061 0.000 1.214 378 T CB -0.633 68.263 68.868 0.046 0.000 0.904 378 T HN 0.581 nan 8.240 nan 0.000 0.529 379 R N 1.234 121.754 120.500 0.034 0.000 3.333 379 R HA -0.191 4.142 4.340 -0.012 0.000 0.256 379 R C 0.162 176.490 176.300 0.046 0.000 1.010 379 R CA 0.479 56.596 56.100 0.029 0.000 0.680 379 R CB -1.326 28.983 30.300 0.015 0.000 1.102 379 R HN 0.611 nan 8.270 nan 0.000 0.440 380 R N 0.715 121.264 120.500 0.081 0.000 2.522 380 R HA 0.263 4.596 4.340 -0.012 0.000 0.273 380 R C -1.261 175.139 176.300 0.167 0.000 1.133 380 R CA -0.733 55.425 56.100 0.095 0.000 0.969 380 R CB 1.263 31.607 30.300 0.073 0.000 1.235 380 R HN 0.176 nan 8.270 nan 0.000 0.433 381 L N 5.905 127.267 121.223 0.231 0.000 2.315 381 L HA 0.234 4.567 4.340 -0.012 0.000 0.283 381 L C 0.328 177.333 176.870 0.226 0.000 1.089 381 L CA -0.217 54.795 54.840 0.286 0.000 0.833 381 L CB 1.431 43.754 42.059 0.441 0.000 1.170 381 L HN 0.640 nan 8.230 nan 0.000 0.442 382 V N 3.862 123.899 119.914 0.206 0.000 2.331 382 V HA 0.036 4.149 4.120 -0.012 0.000 0.242 382 V C 0.552 176.740 176.094 0.156 0.000 1.034 382 V CA 0.985 63.389 62.300 0.173 0.000 1.027 382 V CB -0.354 31.594 31.823 0.208 0.000 0.667 382 V HN 0.915 nan 8.190 nan 0.000 0.457 383 Q N -1.004 118.890 119.800 0.157 0.000 2.479 383 Q HA 0.557 4.889 4.340 -0.012 0.000 0.276 383 Q C -2.266 173.790 176.000 0.093 0.000 0.989 383 Q CA -0.559 55.314 55.803 0.118 0.000 0.864 383 Q CB 2.241 31.036 28.738 0.095 0.000 1.444 383 Q HN 0.231 nan 8.270 nan 0.000 0.388 384 L N 4.115 125.368 121.223 0.050 0.000 2.438 384 L HA 0.674 5.006 4.340 -0.012 0.000 0.270 384 L C -1.932 174.922 176.870 -0.027 0.000 0.972 384 L CA -0.257 54.583 54.840 -0.001 0.000 0.831 384 L CB 1.969 44.004 42.059 -0.039 0.000 1.273 384 L HN 0.706 nan 8.230 nan 0.000 0.405 385 I N 5.570 126.117 120.570 -0.037 0.000 2.389 385 I HA 0.554 4.716 4.170 -0.012 0.000 0.288 385 I C -0.849 175.228 176.117 -0.067 0.000 0.999 385 I CA -0.899 60.375 61.300 -0.044 0.000 1.129 385 I CB 1.916 39.901 38.000 -0.025 0.000 1.288 385 I HN 0.239 nan 8.210 nan 0.000 0.444 386 V N 4.302 124.173 119.914 -0.072 0.000 2.555 386 V HA 0.461 4.573 4.120 -0.012 0.000 0.302 386 V C -0.112 175.953 176.094 -0.048 0.000 1.038 386 V CA -0.528 61.726 62.300 -0.077 0.000 0.887 386 V CB 1.858 33.626 31.823 -0.091 0.000 0.991 386 V HN 0.762 nan 8.190 nan 0.000 0.434 387 S N 2.447 118.125 115.700 -0.036 0.000 2.519 387 S HA 0.882 5.344 4.470 -0.012 0.000 0.309 387 S C -0.126 174.470 174.600 -0.007 0.000 1.100 387 S CA 0.066 58.253 58.200 -0.021 0.000 1.059 387 S CB 1.179 64.367 63.200 -0.020 0.000 1.008 387 S HN 1.252 nan 8.310 nan 0.000 0.478 388 G N 2.780 111.578 108.800 -0.004 0.000 2.692 388 G HA2 0.381 4.333 3.960 -0.012 0.000 0.291 388 G HA3 0.381 4.333 3.960 -0.012 0.000 0.291 388 G C -0.172 174.728 174.900 0.000 0.000 1.423 388 G CA -0.702 44.402 45.100 0.007 0.000 0.843 388 G HN 0.624 nan 8.290 nan 0.000 0.486 389 K N -0.800 119.601 120.400 0.001 0.000 2.217 389 K HA 0.098 4.411 4.320 -0.012 0.000 0.202 389 K C 0.222 176.820 176.600 -0.003 0.000 1.051 389 K CA 1.644 57.928 56.287 -0.005 0.000 0.952 389 K CB 0.077 32.571 32.500 -0.009 0.000 0.736 389 K HN 0.724 nan 8.250 nan 0.000 0.453 390 D N -2.578 117.823 120.400 0.001 0.000 2.692 390 D HA 0.059 4.691 4.640 -0.012 0.000 0.303 390 D C 0.047 176.352 176.300 0.007 0.000 1.278 390 D CA -0.743 53.258 54.000 0.002 0.000 0.852 390 D CB 0.372 41.173 40.800 0.001 0.000 1.375 390 D HN -0.228 nan 8.370 nan 0.000 0.453 391 E N -1.099 119.106 120.200 0.009 0.000 2.085 391 E HA -0.247 4.095 4.350 -0.012 0.000 0.194 391 E C 1.458 178.076 176.600 0.030 0.000 0.994 391 E CA 1.399 57.809 56.400 0.016 0.000 0.801 391 E CB 0.065 29.774 29.700 0.016 0.000 0.743 391 E HN 0.411 nan 8.360 nan 0.000 0.453 392 Q N 0.503 120.319 119.800 0.026 0.000 2.050 392 Q HA -0.131 4.202 4.340 -0.012 0.000 0.202 392 Q C 2.045 178.069 176.000 0.041 0.000 0.980 392 Q CA 2.097 57.918 55.803 0.030 0.000 0.840 392 Q CB -0.218 28.529 28.738 0.015 0.000 0.898 392 Q HN 0.070 nan 8.270 nan 0.000 0.424 393 S N -0.189 115.532 115.700 0.035 0.000 2.383 393 S HA -0.055 4.408 4.470 -0.012 0.000 0.227 393 S C 1.911 176.559 174.600 0.079 0.000 1.026 393 S CA 1.191 59.423 58.200 0.054 0.000 0.981 393 S CB -0.283 62.937 63.200 0.033 0.000 0.818 393 S HN 0.397 nan 8.310 nan 0.000 0.472 394 I N 1.882 122.478 120.570 0.044 0.000 2.179 394 I HA -0.202 3.960 4.170 -0.012 0.000 0.242 394 I C 2.737 178.869 176.117 0.024 0.000 1.088 394 I CA 1.099 62.410 61.300 0.019 0.000 1.357 394 I CB -0.514 37.481 38.000 -0.008 0.000 1.051 394 I HN 0.265 nan 8.210 nan 0.000 0.409 395 A N 0.555 123.414 122.820 0.065 0.000 1.883 395 A HA -0.257 4.056 4.320 -0.012 0.000 0.217 395 A C 2.198 179.866 177.584 0.139 0.000 1.186 395 A CA 1.905 54.031 52.037 0.149 0.000 0.624 395 A CB -0.702 18.412 19.000 0.189 0.000 0.822 395 A HN 0.452 nan 8.150 nan 0.000 0.444 396 E N -0.285 119.979 120.200 0.106 0.000 2.097 396 E HA -0.193 4.150 4.350 -0.012 0.000 0.196 396 E C 2.299 178.968 176.600 0.116 0.000 1.000 396 E CA 1.182 57.659 56.400 0.127 0.000 0.804 396 E CB -0.334 29.461 29.700 0.158 0.000 0.740 396 E HN 0.642 nan 8.360 nan 0.000 0.454 397 A N 1.014 123.864 122.820 0.050 0.000 1.902 397 A HA -0.175 4.138 4.320 -0.012 0.000 0.217 397 A C 2.190 179.612 177.584 -0.271 0.000 1.181 397 A CA 1.159 52.999 52.037 -0.328 0.000 0.623 397 A CB -0.586 18.246 19.000 -0.280 0.000 0.818 397 A HN 0.144 nan 8.150 nan 0.000 0.443 398 I N -0.305 120.187 120.570 -0.131 0.000 2.179 398 I HA -0.279 3.883 4.170 -0.012 0.000 0.242 398 I C 2.323 178.393 176.117 -0.078 0.000 1.088 398 I CA 1.421 62.634 61.300 -0.145 0.000 1.357 398 I CB -0.396 37.490 38.000 -0.190 0.000 1.051 398 I HN 0.305 nan 8.210 nan 0.000 0.409 399 I N 0.103 120.704 120.570 0.051 0.000 2.127 399 I HA -0.295 3.867 4.170 -0.012 0.000 0.241 399 I C 2.553 178.682 176.117 0.020 0.000 1.075 399 I CA 1.411 62.731 61.300 0.033 0.000 1.334 399 I CB -0.450 37.560 38.000 0.016 0.000 1.040 399 I HN 0.027 nan 8.210 nan 0.000 0.405 400 V N 1.052 120.971 119.914 0.009 0.000 2.332 400 V HA -0.231 3.881 4.120 -0.012 0.000 0.248 400 V C 1.641 177.856 176.094 0.201 0.000 1.055 400 V CA 1.429 63.777 62.300 0.081 0.000 1.038 400 V CB -1.155 30.661 31.823 -0.012 0.000 0.651 400 V HN 0.466 nan 8.190 nan 0.000 0.450 404 F N 2.904 122.947 119.950 0.155 0.000 2.202 404 F HA -0.185 4.338 4.527 -0.006 0.000 0.301 404 F C 2.511 178.268 175.800 -0.071 0.000 1.082 404 F CA 2.231 60.184 58.000 -0.080 0.000 1.313 404 F CB 0.052 39.023 39.000 -0.048 0.000 1.024 404 F HN 0.295 nan 8.300 nan 0.000 0.495 405 S N -0.340 115.445 115.700 0.143 0.000 2.447 405 S HA -0.228 4.234 4.470 -0.012 0.000 0.233 405 S C 1.156 175.761 174.600 0.009 0.000 1.006 405 S CA 1.005 59.270 58.200 0.108 0.000 0.957 405 S CB -0.523 62.839 63.200 0.269 0.000 0.773 405 S HN 0.695 nan 8.310 nan 0.000 0.507 406 Q N -0.105 119.698 119.800 0.005 0.000 2.460 406 Q HA -0.161 4.171 4.340 -0.012 0.000 0.248 406 Q C -0.823 175.213 176.000 0.060 0.000 0.847 406 Q CA 0.928 56.735 55.803 0.005 0.000 1.214 406 Q CB -1.873 26.823 28.738 -0.071 0.000 1.523 406 Q HN 0.740 nan 8.270 nan 0.000 0.602 407 E N 0.556 120.827 120.200 0.118 0.000 2.414 407 E HA -0.071 4.271 4.350 -0.012 0.000 0.263 407 E C 0.765 177.409 176.600 0.073 0.000 1.000 407 E CA 0.280 56.733 56.400 0.088 0.000 0.914 407 E CB 0.583 30.342 29.700 0.098 0.000 0.948 407 E HN 0.174 nan 8.360 nan 0.000 0.444 408 D N 1.969 122.385 120.400 0.027 0.000 2.182 408 D HA -0.125 4.507 4.640 -0.012 0.000 0.201 408 D C 0.481 176.804 176.300 0.037 0.000 0.986 408 D CA 0.737 54.754 54.000 0.029 0.000 0.847 408 D CB 0.214 41.017 40.800 0.004 0.000 0.942 408 D HN 0.307 nan 8.370 nan 0.000 0.467 412 K N 1.774 122.260 120.400 0.144 0.000 2.365 412 K HA 0.208 4.521 4.320 -0.012 0.000 0.199 412 K C 1.701 178.399 176.600 0.164 0.000 1.045 412 K CA 1.196 57.554 56.287 0.118 0.000 0.962 412 K CB -0.087 32.461 32.500 0.078 0.000 0.759 412 K HN 0.414 nan 8.250 nan 0.000 0.469 413 A N 0.989 123.966 122.820 0.262 0.000 2.206 413 A HA 0.035 4.348 4.320 -0.012 0.000 0.211 413 A C 0.913 178.767 177.584 0.450 0.000 1.158 413 A CA -0.007 52.242 52.037 0.353 0.000 0.761 413 A CB 0.012 19.218 19.000 0.344 0.000 0.801 413 A HN -0.015 nan 8.150 nan 0.000 0.473 414 V N 2.209 122.308 119.914 0.308 0.000 2.585 414 V HA 0.125 4.238 4.120 -0.012 0.000 0.296 414 V C 0.179 176.248 176.094 -0.042 0.000 1.035 414 V CA 0.172 62.427 62.300 -0.075 0.000 1.084 414 V CB 0.346 32.010 31.823 -0.265 0.000 0.953 414 V HN 0.408 nan 8.190 nan 0.000 0.483 415 R N 3.465 123.932 120.500 -0.054 0.000 2.437 415 R HA 0.654 4.987 4.340 -0.012 0.000 0.310 415 R C 0.378 176.666 176.300 -0.020 0.000 0.955 415 R CA 0.269 56.389 56.100 0.033 0.000 0.851 415 R CB 1.249 31.627 30.300 0.131 0.000 1.161 415 R HN 1.110 nan 8.270 nan 0.000 0.446 416 G N 2.732 111.513 108.800 -0.032 0.000 2.855 416 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.352 416 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.352 416 G C -0.949 173.893 174.900 -0.098 0.000 1.415 416 G CA -0.691 44.380 45.100 -0.048 0.000 0.871 416 G HN 0.501 nan 8.290 nan 0.000 0.543 417 D N -0.318 120.028 120.400 -0.091 0.000 2.339 417 D HA 0.513 5.146 4.640 -0.012 0.000 0.245 417 D C 0.724 176.936 176.300 -0.146 0.000 1.115 417 D CA 0.070 54.008 54.000 -0.104 0.000 0.917 417 D CB 0.979 41.730 40.800 -0.082 0.000 1.192 417 D HN 0.470 nan 8.370 nan 0.000 0.428 418 L N 2.509 123.654 121.223 -0.129 0.000 2.280 418 L HA 0.363 4.695 4.340 -0.012 0.000 0.287 418 L C 0.582 177.379 176.870 -0.121 0.000 1.023 418 L CA -0.379 54.383 54.840 -0.129 0.000 0.819 418 L CB 0.689 42.733 42.059 -0.025 0.000 1.212 418 L HN 0.175 nan 8.230 nan 0.000 0.420 419 N N 3.221 121.768 118.700 -0.255 0.000 2.466 419 N HA 0.203 4.936 4.740 -0.012 0.000 0.272 419 N C -0.516 174.892 175.510 -0.171 0.000 1.455 419 N CA -0.165 52.780 53.050 -0.174 0.000 0.875 419 N CB 0.607 38.995 38.487 -0.166 0.000 1.372 419 N HN 0.343 nan 8.380 nan 0.000 0.492 420 F N 0.568 120.524 119.950 0.010 0.000 2.563 420 F HA 0.152 4.673 4.527 -0.010 0.000 0.363 420 F C 1.130 176.939 175.800 0.014 0.000 1.123 420 F CA 0.136 58.145 58.000 0.016 0.000 1.307 420 F CB 0.768 39.785 39.000 0.028 0.000 1.115 420 F HN -0.264 nan 8.300 nan 0.000 0.592 425 N N -0.777 117.934 118.700 0.018 0.000 2.800 425 N HA -0.186 4.547 4.740 -0.012 0.000 0.250 425 N C -0.253 175.269 175.510 0.021 0.000 1.078 425 N CA 1.470 54.532 53.050 0.020 0.000 0.804 425 N CB -1.400 37.095 38.487 0.013 0.000 1.135 425 N HN 0.744 nan 8.380 nan 0.000 0.565 426 Q N 0.755 120.568 119.800 0.021 0.000 2.314 426 Q HA 0.186 4.519 4.340 -0.012 0.000 0.257 426 Q C 0.063 176.083 176.000 0.033 0.000 0.975 426 Q CA -0.452 55.363 55.803 0.019 0.000 0.933 426 Q CB 0.750 29.493 28.738 0.008 0.000 1.195 426 Q HN 0.208 nan 8.270 nan 0.000 0.426 427 R N 4.309 124.830 120.500 0.035 0.000 2.446 427 R HA 0.041 4.374 4.340 -0.012 0.000 0.314 427 R C -0.614 175.721 176.300 0.058 0.000 1.003 427 R CA -0.115 56.017 56.100 0.052 0.000 1.018 427 R CB 0.054 30.377 30.300 0.039 0.000 0.945 427 R HN 0.600 nan 8.270 nan 0.000 0.419 428 L N 4.004 125.282 121.223 0.091 0.000 2.483 428 L HA -0.012 4.320 4.340 -0.012 0.000 0.275 428 L C 0.776 177.706 176.870 0.101 0.000 1.220 428 L CA -0.399 54.495 54.840 0.089 0.000 0.833 428 L CB -0.029 42.116 42.059 0.142 0.000 1.102 428 L HN 0.764 nan 8.230 nan 0.000 0.490 429 N N 2.072 120.829 118.700 0.095 0.000 2.415 429 N HA 0.193 4.925 4.740 -0.012 0.000 0.248 429 N C -2.570 173.037 175.510 0.162 0.000 1.271 429 N CA -1.377 51.742 53.050 0.115 0.000 0.913 429 N CB -0.353 38.197 38.487 0.105 0.000 1.129 429 N HN 0.214 nan 8.380 nan 0.000 0.444 433 Q N 1.464 121.391 119.800 0.211 0.000 2.030 433 Q HA -0.047 4.285 4.340 -0.012 0.000 0.204 433 Q C 1.884 177.984 176.000 0.167 0.000 0.986 433 Q CA 2.073 58.011 55.803 0.224 0.000 0.843 433 Q CB -0.259 28.598 28.738 0.198 0.000 0.904 433 Q HN 0.539 nan 8.270 nan 0.000 0.420 434 L N -0.551 120.759 121.223 0.144 0.000 2.017 434 L HA -0.186 4.146 4.340 -0.012 0.000 0.208 434 L C 2.274 179.259 176.870 0.192 0.000 1.073 434 L CA 0.812 55.747 54.840 0.158 0.000 0.745 434 L CB -0.637 41.566 42.059 0.239 0.000 0.894 434 L HN 0.290 nan 8.230 nan 0.000 0.432 435 L N -0.201 121.101 121.223 0.132 0.000 1.971 435 L HA -0.229 4.104 4.340 -0.012 0.000 0.215 435 L C 2.793 179.625 176.870 -0.064 0.000 1.072 435 L CA 1.797 56.658 54.840 0.034 0.000 0.758 435 L CB -0.535 41.413 42.059 -0.185 0.000 0.889 435 L HN 0.103 nan 8.230 nan 0.000 0.433 436 R N -0.967 119.403 120.500 -0.217 0.000 2.105 436 R HA -0.209 4.124 4.340 -0.012 0.000 0.239 436 R C 2.293 178.356 176.300 -0.394 0.000 1.135 436 R CA 1.698 57.510 56.100 -0.481 0.000 0.967 436 R CB -1.531 28.130 30.300 -1.066 0.000 0.861 436 R HN 0.670 nan 8.270 nan 0.000 0.442 437 H N -0.353 118.550 119.070 -0.279 0.000 2.319 437 H HA -0.098 4.451 4.556 -0.012 0.000 0.299 437 H C 1.411 176.604 175.328 -0.225 0.000 1.092 437 H CA 1.901 57.867 56.048 -0.137 0.000 1.302 437 H CB -0.196 29.405 29.762 -0.270 0.000 1.373 437 H HN 0.089 nan 8.280 nan 0.000 0.497 438 F N 0.564 120.494 119.950 -0.032 0.000 2.456 438 F HA 0.019 4.539 4.527 -0.012 0.000 0.298 438 F C 2.468 178.159 175.800 -0.182 0.000 1.104 438 F CA 0.764 58.692 58.000 -0.120 0.000 1.435 438 F CB -0.340 38.660 39.000 0.001 0.000 1.078 438 F HN 0.296 nan 8.300 nan 0.000 0.546 439 Q N 0.004 119.796 119.800 -0.013 0.000 2.224 439 Q HA -0.148 4.184 4.340 -0.012 0.000 0.203 439 Q C 2.051 177.994 176.000 -0.096 0.000 0.970 439 Q CA 1.046 56.810 55.803 -0.065 0.000 0.865 439 Q CB -0.078 28.609 28.738 -0.084 0.000 0.922 439 Q HN 0.384 nan 8.270 nan 0.000 0.445 440 K N 0.012 120.336 120.400 -0.128 0.000 2.062 440 K HA -0.064 4.249 4.320 -0.012 0.000 0.205 440 K C 0.194 176.715 176.600 -0.132 0.000 1.051 440 K CA 0.820 57.038 56.287 -0.116 0.000 0.941 440 K CB 0.348 32.791 32.500 -0.096 0.000 0.719 440 K HN -0.011 nan 8.250 nan 0.000 0.440 441 D N -1.561 118.728 120.400 -0.184 0.000 2.452 441 D HA 0.211 4.844 4.640 -0.012 0.000 0.226 441 D C -0.874 175.375 176.300 -0.086 0.000 1.366 441 D CA -0.166 53.743 54.000 -0.152 0.000 0.986 441 D CB 1.549 42.252 40.800 -0.161 0.000 1.420 441 D HN 0.031 nan 8.370 nan 0.000 0.583 442 A N 3.742 126.454 122.820 -0.180 0.000 2.308 442 A HA 0.099 4.412 4.320 -0.012 0.000 0.217 442 A C 1.807 179.191 177.584 -0.333 0.000 1.216 442 A CA 0.244 52.047 52.037 -0.390 0.000 0.864 442 A CB 0.106 18.531 19.000 -0.959 0.000 0.902 442 A HN 0.464 nan 8.150 nan 0.000 0.499 443 K N -0.157 120.169 120.400 -0.124 0.000 2.032 443 K HA -0.126 4.186 4.320 -0.012 0.000 0.209 443 K C 1.757 178.403 176.600 0.076 0.000 1.048 443 K CA 1.736 58.018 56.287 -0.009 0.000 0.927 443 K CB -0.293 32.217 32.500 0.017 0.000 0.712 443 K HN 0.305 nan 8.250 nan 0.000 0.441 444 V N 1.483 121.468 119.914 0.120 0.000 2.358 444 V HA -0.219 3.893 4.120 -0.012 0.000 0.246 444 V C 2.171 178.376 176.094 0.184 0.000 1.047 444 V CA 1.327 63.732 62.300 0.175 0.000 1.035 444 V CB -0.435 31.532 31.823 0.239 0.000 0.658 444 V HN 0.254 nan 8.190 nan 0.000 0.452 445 L N -0.541 120.762 121.223 0.133 0.000 1.989 445 L HA -0.142 4.191 4.340 -0.012 0.000 0.211 445 L C 2.249 179.266 176.870 0.245 0.000 1.071 445 L CA 2.228 57.067 54.840 -0.000 0.000 0.749 445 L CB -0.745 41.011 42.059 -0.506 0.000 0.890 445 L HN 0.196 nan 8.230 nan 0.000 0.431 446 F N -0.243 119.701 119.950 -0.010 0.000 2.163 446 F HA -0.103 4.415 4.527 -0.014 0.000 0.297 446 F C 2.617 178.462 175.800 0.076 0.000 1.094 446 F CA 0.964 58.962 58.000 -0.003 0.000 1.290 446 F CB -1.156 37.823 39.000 -0.036 0.000 1.017 446 F HN 0.232 nan 8.300 nan 0.000 0.483 447 Q N -0.173 119.787 119.800 0.266 0.000 2.291 447 Q HA -0.090 4.242 4.340 -0.012 0.000 0.205 447 Q C 1.326 177.422 176.000 0.159 0.000 0.970 447 Q CA 0.816 56.724 55.803 0.176 0.000 0.876 447 Q CB -0.412 28.405 28.738 0.132 0.000 0.935 447 Q HN 0.482 nan 8.270 nan 0.000 0.455 448 N N -0.800 118.014 118.700 0.190 0.000 2.254 448 N HA -0.042 4.691 4.740 -0.012 0.000 0.190 448 N C 1.102 176.716 175.510 0.173 0.000 1.107 448 N CA -0.140 53.002 53.050 0.153 0.000 0.869 448 N CB 0.180 38.749 38.487 0.135 0.000 0.983 448 N HN 0.364 nan 8.380 nan 0.000 0.487 449 W N 2.377 123.697 121.300 0.034 0.000 2.374 449 W HA -0.063 4.591 4.660 -0.009 0.000 0.288 449 W C 0.124 176.641 176.519 -0.002 0.000 1.218 449 W CA 1.835 59.187 57.345 0.012 0.000 1.245 449 W CB 0.284 29.746 29.460 0.003 0.000 1.126 449 W HN 0.002 nan 8.180 nan 0.000 0.545 450 G N 1.525 110.372 108.800 0.078 0.000 2.885 450 G HA2 0.024 3.976 3.960 -0.012 0.000 0.685 450 G HA3 0.024 3.976 3.960 -0.012 0.000 0.685 450 G C -1.902 173.039 174.900 0.069 0.000 1.216 450 G CA -0.518 44.568 45.100 -0.024 0.000 0.790 450 G HN 0.157 nan 8.290 nan 0.000 0.631 451 I N 1.195 121.776 120.570 0.018 0.000 2.740 451 I HA 0.871 5.033 4.170 -0.012 0.000 0.303 451 I C -0.060 176.034 176.117 -0.038 0.000 1.044 451 I CA -0.728 60.572 61.300 -0.001 0.000 1.064 451 I CB 1.851 39.834 38.000 -0.029 0.000 1.249 451 I HN 0.862 nan 8.210 nan 0.000 0.433 452 E N 4.994 125.164 120.200 -0.050 0.000 2.383 452 E HA 0.393 4.736 4.350 -0.012 0.000 0.275 452 E C -1.382 175.166 176.600 -0.087 0.000 0.918 452 E CA -0.876 55.496 56.400 -0.047 0.000 0.764 452 E CB 1.107 30.823 29.700 0.027 0.000 1.252 452 E HN 0.496 nan 8.360 nan 0.000 0.449 453 H N 1.550 120.626 119.070 0.010 0.000 2.871 453 H HA 0.242 4.790 4.556 -0.013 0.000 0.355 453 H C 0.329 175.661 175.328 0.008 0.000 1.092 453 H CA 0.548 56.600 56.048 0.007 0.000 1.420 453 H CB 0.830 30.595 29.762 0.005 0.000 1.400 453 H HN 0.493 nan 8.280 nan 0.000 0.604 454 I N -0.696 119.946 120.570 0.119 0.000 2.740 454 I HA 0.364 4.527 4.170 -0.012 0.000 0.303 454 I C -0.518 175.633 176.117 0.057 0.000 1.044 454 I CA -1.155 60.186 61.300 0.069 0.000 1.064 454 I CB 2.317 40.340 38.000 0.037 0.000 1.249 454 I HN 0.224 nan 8.210 nan 0.000 0.433 455 D N 3.332 123.755 120.400 0.038 0.000 2.304 455 D HA 0.165 4.798 4.640 -0.012 0.000 0.247 455 D C -0.436 175.876 176.300 0.019 0.000 1.089 455 D CA -0.059 53.956 54.000 0.025 0.000 0.910 455 D CB 0.744 41.555 40.800 0.018 0.000 1.199 455 D HN 0.471 nan 8.370 nan 0.000 0.426 456 N N 0.990 119.699 118.700 0.015 0.000 2.427 456 N HA 0.095 4.828 4.740 -0.012 0.000 0.269 456 N C -0.215 175.300 175.510 0.008 0.000 1.235 456 N CA 0.100 53.156 53.050 0.011 0.000 0.934 456 N CB 0.852 39.344 38.487 0.009 0.000 1.121 456 N HN 0.126 nan 8.380 nan 0.000 0.480 462 G N -0.684 108.104 108.800 -0.019 0.000 2.562 462 G HA2 0.648 4.600 3.960 -0.012 0.000 0.275 462 G HA3 0.648 4.600 3.960 -0.012 0.000 0.275 462 G C -0.804 174.070 174.900 -0.044 0.000 1.196 462 G CA -0.228 44.855 45.100 -0.028 0.000 0.908 462 G HN 1.788 nan 8.290 nan 0.000 0.524 463 V N 1.066 120.940 119.914 -0.066 0.000 2.686 463 V HA 0.538 4.651 4.120 -0.012 0.000 0.306 463 V C -0.330 175.702 176.094 -0.104 0.000 1.065 463 V CA -0.865 61.383 62.300 -0.087 0.000 0.894 463 V CB 1.509 33.262 31.823 -0.117 0.000 1.004 463 V HN 0.639 nan 8.190 nan 0.000 0.424 464 L N 7.163 128.338 121.223 -0.080 0.000 2.439 464 L HA 0.446 4.779 4.340 -0.012 0.000 0.259 464 L C -1.241 175.572 176.870 -0.094 0.000 1.129 464 L CA -1.598 53.202 54.840 -0.067 0.000 0.803 464 L CB 0.878 42.919 42.059 -0.030 0.000 1.161 464 L HN 0.452 nan 8.230 nan 0.000 0.462 465 P HA -0.174 nan 4.420 nan 0.000 0.217 465 P C -0.270 177.096 177.300 0.109 0.000 1.151 465 P CA 1.127 64.224 63.100 -0.004 0.000 0.849 465 P CB -0.152 31.606 31.700 0.096 0.000 0.787 469 P HA 0.503 nan 4.420 nan 0.000 0.275 469 P C -0.874 176.416 177.300 -0.017 0.000 1.228 469 P CA -0.292 62.795 63.100 -0.022 0.000 0.786 469 P CB 1.147 32.837 31.700 -0.016 0.000 0.927 470 S N 0.387 116.075 115.700 -0.019 0.000 2.540 470 S HA 0.432 4.894 4.470 -0.012 0.000 0.275 470 S C 0.649 175.244 174.600 -0.008 0.000 1.123 470 S CA -0.379 57.813 58.200 -0.012 0.000 0.907 470 S CB 0.820 64.010 63.200 -0.016 0.000 1.081 470 S HN 0.499 nan 8.310 nan 0.000 0.476 471 T N 0.718 115.272 114.554 -0.001 0.000 3.122 471 T HA 0.400 4.743 4.350 -0.012 0.000 0.250 471 T C 0.269 174.978 174.700 0.015 0.000 1.067 471 T CA -0.008 62.095 62.100 0.005 0.000 0.966 471 T CB -0.157 68.715 68.868 0.006 0.000 1.002 471 T HN 0.579 nan 8.240 nan 0.000 0.542 477 G N 3.639 112.538 108.800 0.164 0.000 2.184 477 G HA2 -0.237 3.715 3.960 -0.012 0.000 0.264 477 G HA3 -0.237 3.715 3.960 -0.012 0.000 0.264 477 G C -0.020 174.939 174.900 0.097 0.000 0.975 477 G CA 0.530 45.718 45.100 0.146 0.000 0.642 477 G HN 0.404 nan 8.290 nan 0.000 0.536 478 I N 0.941 121.545 120.570 0.055 0.000 2.359 478 I HA 0.655 4.818 4.170 -0.012 0.000 0.294 478 I C 0.353 176.445 176.117 -0.041 0.000 0.987 478 I CA -0.712 60.567 61.300 -0.036 0.000 1.225 478 I CB 1.295 39.209 38.000 -0.145 0.000 1.366 478 I HN -0.004 nan 8.210 nan 0.000 0.466 479 R N 4.376 124.849 120.500 -0.046 0.000 2.771 479 R HA 0.698 5.030 4.340 -0.012 0.000 0.274 479 R C -1.210 175.059 176.300 -0.052 0.000 0.987 479 R CA -0.934 55.142 56.100 -0.039 0.000 0.908 479 R CB 2.636 32.925 30.300 -0.018 0.000 1.213 479 R HN 0.316 nan 8.270 nan 0.000 0.468 480 V N 1.007 120.894 119.914 -0.045 0.000 2.417 480 V HA 0.283 4.395 4.120 -0.012 0.000 0.291 480 V C 0.475 176.551 176.094 -0.030 0.000 1.024 480 V CA -0.654 61.620 62.300 -0.043 0.000 0.861 480 V CB 1.824 33.620 31.823 -0.045 0.000 0.985 480 V HN 0.789 nan 8.190 nan 0.000 0.436 481 S N 4.935 120.618 115.700 -0.028 0.000 2.549 481 S HA 0.385 4.847 4.470 -0.012 0.000 0.279 481 S C 0.007 174.597 174.600 -0.017 0.000 1.321 481 S CA -0.292 57.896 58.200 -0.020 0.000 1.054 481 S CB 0.306 63.494 63.200 -0.021 0.000 0.899 481 S HN 0.693 nan 8.310 nan 0.000 0.497 482 K N 0.000 120.392 120.400 -0.013 0.000 2.780 482 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 482 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 482 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 482 K HN 0.000 nan 8.250 nan 0.000 0.543