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 1z0e_1_F DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFK 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 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.423 176.600 -0.295 0.000 0.988 417 K CA 0.000 56.117 56.287 -0.283 0.000 0.838 417 K CB 0.000 32.290 32.500 -0.350 0.000 1.064 418 L N 2.352 123.376 121.223 -0.332 0.000 2.418 418 L HA 0.262 4.606 4.340 0.008 0.000 0.218 418 L C 0.484 177.377 176.870 0.039 0.000 1.125 418 L CA 0.927 55.733 54.840 -0.056 0.000 0.835 418 L CB -1.420 40.735 42.059 0.160 0.000 0.953 418 L HN 0.716 nan 8.230 nan 0.000 0.454 419 F N -1.666 118.318 119.950 0.057 0.000 2.611 419 F HA 0.709 5.240 4.527 0.006 0.000 0.324 419 F C -0.303 175.509 175.800 0.020 0.000 1.061 419 F CA -1.848 56.177 58.000 0.041 0.000 0.954 419 F CB 0.635 39.660 39.000 0.041 0.000 1.301 419 F HN -0.313 nan 8.300 nan 0.000 0.482 420 I N 0.864 121.573 120.570 0.231 0.000 2.460 420 I HA 0.331 4.505 4.170 0.008 0.000 0.298 420 I C 0.659 176.888 176.117 0.187 0.000 0.989 420 I CA -0.511 60.865 61.300 0.127 0.000 1.173 420 I CB 2.348 40.390 38.000 0.070 0.000 1.338 420 I HN 0.912 nan 8.210 nan 0.000 0.456 421 T N 0.021 114.653 114.554 0.131 0.000 3.054 421 T HA 0.329 4.684 4.350 0.008 0.000 0.255 421 T C 0.323 175.037 174.700 0.023 0.000 1.035 421 T CA -0.094 62.071 62.100 0.109 0.000 0.941 421 T CB 0.218 69.164 68.868 0.131 0.000 1.026 421 T HN 0.616 nan 8.240 nan 0.000 0.533 422 E N -0.434 119.767 120.200 0.001 0.000 2.388 422 E HA 0.484 4.838 4.350 0.008 0.000 0.280 422 E C -0.479 176.099 176.600 -0.037 0.000 1.019 422 E CA -0.116 56.265 56.400 -0.031 0.000 0.806 422 E CB 1.812 31.511 29.700 -0.001 0.000 1.246 422 E HN 0.474 nan 8.360 nan 0.000 0.443 423 G N 0.742 109.504 108.800 -0.062 0.000 2.631 423 G HA2 -0.195 3.770 3.960 0.008 0.000 0.504 423 G HA3 -0.195 3.770 3.960 0.008 0.000 0.504 423 G C -1.728 173.112 174.900 -0.099 0.000 1.306 423 G CA -0.555 44.560 45.100 0.026 0.000 0.897 423 G HN 0.358 nan 8.290 nan 0.000 0.520 424 Y N 0.411 120.720 120.300 0.016 0.000 2.477 424 Y HA 0.660 5.214 4.550 0.007 0.000 0.347 424 Y C 0.271 176.180 175.900 0.014 0.000 0.981 424 Y CA -0.701 57.407 58.100 0.014 0.000 1.033 424 Y CB 2.453 40.919 38.460 0.010 0.000 1.245 424 Y HN 0.556 nan 8.280 nan 0.000 0.455 425 E N 1.927 122.222 120.200 0.159 0.000 2.308 425 E HA 0.341 4.695 4.350 0.008 0.000 0.275 425 E C -1.399 175.253 176.600 0.087 0.000 0.890 425 E CA -0.897 55.562 56.400 0.099 0.000 0.754 425 E CB 3.085 32.821 29.700 0.060 0.000 1.207 425 E HN 0.301 nan 8.360 nan 0.000 0.426 426 V N 1.317 121.272 119.914 0.067 0.000 2.572 426 V HA 0.275 4.399 4.120 0.008 0.000 0.291 426 V C 1.392 177.509 176.094 0.040 0.000 1.039 426 V CA 1.367 63.699 62.300 0.054 0.000 1.055 426 V CB 0.601 32.449 31.823 0.041 0.000 0.969 426 V HN 1.051 nan 8.190 nan 0.000 0.482 427 G N 4.341 113.163 108.800 0.036 0.000 2.148 427 G HA2 -0.280 3.685 3.960 0.008 0.000 0.254 427 G HA3 -0.280 3.685 3.960 0.008 0.000 0.254 427 G C 0.195 175.103 174.900 0.012 0.000 0.981 427 G CA 0.427 45.540 45.100 0.022 0.000 0.670 427 G HN 0.696 nan 8.290 nan 0.000 0.528 428 R N -0.255 120.257 120.500 0.020 0.000 2.310 428 R HA 0.668 5.012 4.340 0.008 0.000 0.324 428 R C -0.546 175.760 176.300 0.010 0.000 0.955 428 R CA -0.369 55.741 56.100 0.017 0.000 0.830 428 R CB 1.681 31.998 30.300 0.029 0.000 1.154 428 R HN 0.172 nan 8.270 nan 0.000 0.458 429 V N 3.902 123.818 119.914 0.004 0.000 2.789 429 V HA 0.400 4.524 4.120 0.008 0.000 0.311 429 V C -0.731 175.358 176.094 -0.009 0.000 1.073 429 V CA -1.136 61.159 62.300 -0.008 0.000 0.921 429 V CB 2.430 34.246 31.823 -0.012 0.000 1.009 429 V HN 0.722 nan 8.190 nan 0.000 0.426 430 N N 3.219 121.898 118.700 -0.034 0.000 2.521 430 N HA 0.345 5.090 4.740 0.008 0.000 0.236 430 N C 0.323 175.780 175.510 -0.088 0.000 1.067 430 N CA 0.095 53.104 53.050 -0.068 0.000 0.939 430 N CB 1.769 40.187 38.487 -0.115 0.000 1.201 430 N HN 0.918 nan 8.380 nan 0.000 0.511 431 G N 0.857 109.616 108.800 -0.069 0.000 2.621 431 G HA2 0.600 4.565 3.960 0.008 0.000 0.271 431 G HA3 0.600 4.565 3.960 0.008 0.000 0.271 431 G C -0.286 174.546 174.900 -0.113 0.000 1.236 431 G CA -0.319 44.739 45.100 -0.069 0.000 0.958 431 G HN 0.427 nan 8.290 nan 0.000 0.512 432 L N -0.679 120.481 121.223 -0.105 0.000 2.409 432 L HA 0.773 5.118 4.340 0.008 0.000 0.262 432 L C 0.178 176.985 176.870 -0.106 0.000 0.992 432 L CA -0.782 53.988 54.840 -0.116 0.000 0.817 432 L CB 2.257 44.254 42.059 -0.103 0.000 1.350 432 L HN 0.800 nan 8.230 nan 0.000 0.411 433 A N 1.027 123.784 122.820 -0.106 0.000 2.533 433 A HA 0.924 5.248 4.320 0.008 0.000 0.293 433 A C -1.391 176.155 177.584 -0.064 0.000 1.228 433 A CA -0.579 51.399 52.037 -0.099 0.000 0.689 433 A CB 1.973 20.881 19.000 -0.155 0.000 1.303 433 A HN 0.603 nan 8.150 nan 0.000 0.444 434 V N -0.720 119.164 119.914 -0.050 0.000 2.540 434 V HA 0.766 4.891 4.120 0.008 0.000 0.302 434 V C -0.463 175.624 176.094 -0.012 0.000 1.035 434 V CA -0.583 61.702 62.300 -0.026 0.000 0.873 434 V CB 0.809 32.618 31.823 -0.022 0.000 0.992 434 V HN 0.971 nan 8.190 nan 0.000 0.428 435 I N 3.142 123.716 120.570 0.006 0.000 2.331 435 I HA 0.885 5.059 4.170 0.008 0.000 0.292 435 I C 1.177 177.301 176.117 0.011 0.000 0.998 435 I CA 0.277 61.589 61.300 0.021 0.000 1.267 435 I CB 0.705 38.731 38.000 0.044 0.000 1.386 435 I HN 1.142 nan 8.210 nan 0.000 0.476 436 G N 4.887 113.692 108.800 0.008 0.000 2.684 436 G HA2 -0.322 3.643 3.960 0.008 0.000 0.332 436 G HA3 -0.322 3.643 3.960 0.008 0.000 0.332 436 G C 0.903 175.803 174.900 -0.000 0.000 1.306 436 G CA 0.842 45.944 45.100 0.003 0.000 1.002 436 G HN 0.750 nan 8.290 nan 0.000 0.545 437 E N -0.549 119.651 120.200 0.001 0.000 2.001 437 E HA -0.072 4.283 4.350 0.008 0.000 0.195 437 E C 2.809 179.409 176.600 -0.001 0.000 1.002 437 E CA 1.825 58.225 56.400 -0.001 0.000 0.819 437 E CB -0.428 29.272 29.700 0.000 0.000 0.769 437 E HN 0.350 nan 8.360 nan 0.000 0.454 438 S N -0.899 114.802 115.700 0.001 0.000 2.591 438 S HA 0.271 4.746 4.470 0.008 0.000 0.235 438 S C 0.509 175.110 174.600 0.002 0.000 1.074 438 S CA 0.263 58.463 58.200 0.001 0.000 0.925 438 S CB 0.294 63.496 63.200 0.003 0.000 0.818 438 S HN 0.275 nan 8.310 nan 0.000 0.535 439 A N 1.089 123.912 122.820 0.005 0.000 2.316 439 A HA 0.694 5.019 4.320 0.008 0.000 0.284 439 A C 0.567 178.152 177.584 0.003 0.000 1.115 439 A CA -0.075 51.967 52.037 0.008 0.000 0.812 439 A CB 0.191 19.201 19.000 0.015 0.000 1.064 439 A HN 0.491 nan 8.150 nan 0.000 0.489 440 G N -0.426 108.372 108.800 -0.002 0.000 2.537 440 G HA2 0.574 4.539 3.960 0.008 0.000 0.273 440 G HA3 0.574 4.539 3.960 0.008 0.000 0.273 440 G C -0.389 174.507 174.900 -0.008 0.000 1.189 440 G CA -0.155 44.936 45.100 -0.015 0.000 0.881 440 G HN 1.171 nan 8.290 nan 0.000 0.535 441 I N -2.260 118.296 120.570 -0.023 0.000 3.066 441 I HA 0.439 4.614 4.170 0.008 0.000 0.307 441 I C -0.529 175.541 176.117 -0.080 0.000 1.366 441 I CA -1.339 59.956 61.300 -0.010 0.000 0.972 441 I CB 1.794 39.837 38.000 0.071 0.000 1.307 441 I HN 0.303 nan 8.210 nan 0.000 0.470 442 V N 3.108 122.944 119.914 -0.130 0.000 2.583 442 V HA 0.342 4.467 4.120 0.008 0.000 0.287 442 V C -0.416 175.593 176.094 -0.141 0.000 1.051 442 V CA -0.268 61.870 62.300 -0.270 0.000 1.010 442 V CB 1.325 32.682 31.823 -0.776 0.000 0.988 442 V HN 0.543 nan 8.190 nan 0.000 0.478 443 L N 8.747 129.858 121.223 -0.186 0.000 2.433 443 L HA 0.569 4.913 4.340 0.008 0.000 0.256 443 L C -2.451 174.369 176.870 -0.083 0.000 1.063 443 L CA -2.061 52.623 54.840 -0.261 0.000 0.922 443 L CB 1.494 43.346 42.059 -0.345 0.000 1.238 443 L HN 0.400 nan 8.230 nan 0.000 0.466 444 P HA 0.289 nan 4.420 nan 0.000 0.276 444 P C -0.900 176.470 177.300 0.117 0.000 1.235 444 P CA 0.053 63.216 63.100 0.105 0.000 0.772 444 P CB 0.874 32.709 31.700 0.225 0.000 0.871 445 I N 2.986 123.586 120.570 0.050 0.000 2.569 445 I HA 0.527 4.701 4.170 0.008 0.000 0.296 445 I C 0.096 176.177 176.117 -0.058 0.000 1.028 445 I CA -1.348 59.915 61.300 -0.061 0.000 1.082 445 I CB 1.770 39.698 38.000 -0.120 0.000 1.264 445 I HN 0.146 nan 8.210 nan 0.000 0.429 446 I N 3.098 123.610 120.570 -0.096 0.000 2.569 446 I HA 0.845 5.020 4.170 0.008 0.000 0.296 446 I C -0.028 176.045 176.117 -0.074 0.000 1.028 446 I CA -0.527 60.742 61.300 -0.051 0.000 1.082 446 I CB 1.951 39.938 38.000 -0.023 0.000 1.264 446 I HN 0.731 nan 8.210 nan 0.000 0.429 447 A N 3.954 126.753 122.820 -0.035 0.000 2.413 447 A HA 0.945 5.269 4.320 0.008 0.000 0.307 447 A C -0.894 176.701 177.584 0.019 0.000 1.087 447 A CA -0.493 51.534 52.037 -0.018 0.000 0.750 447 A CB 1.474 20.462 19.000 -0.020 0.000 1.296 447 A HN 0.775 nan 8.150 nan 0.000 0.423 448 E N -0.202 120.033 120.200 0.058 0.000 2.352 448 E HA 0.512 4.867 4.350 0.008 0.000 0.280 448 E C -1.494 175.203 176.600 0.161 0.000 0.930 448 E CA -0.845 55.606 56.400 0.086 0.000 0.765 448 E CB 2.552 32.286 29.700 0.057 0.000 1.219 448 E HN 0.796 nan 8.360 nan 0.000 0.434 449 V N -0.912 119.079 119.914 0.129 0.000 2.588 449 V HA 0.826 4.950 4.120 0.008 0.000 0.304 449 V C -0.287 175.888 176.094 0.135 0.000 1.042 449 V CA -0.579 61.793 62.300 0.121 0.000 0.877 449 V CB 1.314 33.170 31.823 0.054 0.000 0.996 449 V HN 0.804 nan 8.190 nan 0.000 0.425 450 T N 1.846 116.506 114.554 0.176 0.000 2.924 450 T HA 0.757 5.111 4.350 0.008 0.000 0.291 450 T C -3.091 171.658 174.700 0.081 0.000 1.045 450 T CA -2.432 59.750 62.100 0.137 0.000 1.015 450 T CB 1.793 70.782 68.868 0.201 0.000 1.103 450 T HN 0.597 nan 8.240 nan 0.000 0.496 451 P HA 0.080 nan 4.420 nan 0.000 0.262 451 P C 1.129 178.449 177.300 0.034 0.000 1.182 451 P CA -0.010 63.110 63.100 0.034 0.000 0.761 451 P CB 0.508 32.224 31.700 0.027 0.000 0.795 452 S N 3.629 119.340 115.700 0.017 0.000 2.442 452 S HA -0.097 4.378 4.470 0.008 0.000 0.236 452 S C 0.807 175.415 174.600 0.014 0.000 1.007 452 S CA 0.531 58.737 58.200 0.010 0.000 0.965 452 S CB -0.782 62.416 63.200 -0.004 0.000 0.773 452 S HN 0.522 nan 8.310 nan 0.000 0.504 458 G N 3.450 112.239 108.800 -0.018 0.000 2.353 458 G HA2 0.320 4.284 3.960 0.008 0.000 0.239 458 G HA3 0.320 4.284 3.960 0.008 0.000 0.239 458 G C -0.403 174.472 174.900 -0.041 0.000 1.295 458 G CA -0.064 45.018 45.100 -0.031 0.000 0.884 458 G HN 0.432 nan 8.290 nan 0.000 0.537 459 R N 0.515 120.975 120.500 -0.065 0.000 2.873 459 R HA 0.562 4.906 4.340 0.008 0.000 0.264 459 R C -0.997 175.240 176.300 -0.105 0.000 1.026 459 R CA -0.988 55.071 56.100 -0.068 0.000 1.002 459 R CB 2.239 32.507 30.300 -0.053 0.000 1.174 459 R HN 0.306 nan 8.270 nan 0.000 0.488 460 V N 2.856 122.725 119.914 -0.076 0.000 2.370 460 V HA 0.370 4.494 4.120 0.008 0.000 0.279 460 V C -0.246 175.808 176.094 -0.067 0.000 1.029 460 V CA -0.517 61.733 62.300 -0.083 0.000 0.870 460 V CB 1.143 32.939 31.823 -0.045 0.000 0.984 460 V HN 0.518 nan 8.190 nan 0.000 0.451 461 I N 4.686 125.202 120.570 -0.089 0.000 2.355 461 I HA 0.792 4.967 4.170 0.008 0.000 0.288 461 I C 0.220 176.342 176.117 0.009 0.000 0.999 461 I CA -0.015 61.271 61.300 -0.024 0.000 1.163 461 I CB 1.564 39.566 38.000 0.004 0.000 1.316 461 I HN 0.725 nan 8.210 nan 0.000 0.454 462 A N 4.069 126.906 122.820 0.029 0.000 2.572 462 A HA 0.922 5.247 4.320 0.008 0.000 0.295 462 A C -0.410 177.219 177.584 0.074 0.000 1.072 462 A CA -0.521 51.544 52.037 0.046 0.000 0.691 462 A CB 1.805 20.835 19.000 0.049 0.000 1.291 462 A HN 0.605 nan 8.150 nan 0.000 0.404 463 T N -1.658 112.954 114.554 0.098 0.000 2.888 463 T HA 0.935 5.289 4.350 0.008 0.000 0.288 463 T C 0.560 175.341 174.700 0.136 0.000 1.063 463 T CA 0.143 62.302 62.100 0.098 0.000 1.010 463 T CB 1.159 70.074 68.868 0.077 0.000 1.214 463 T HN 2.762 nan 8.240 nan 0.000 0.533 464 G N 0.734 109.599 108.800 0.108 0.000 2.660 464 G HA2 -0.151 3.814 3.960 0.008 0.000 0.215 464 G HA3 -0.151 3.814 3.960 0.008 0.000 0.215 464 G C 0.515 175.476 174.900 0.102 0.000 1.345 464 G CA -0.025 45.144 45.100 0.115 0.000 0.877 464 G HN 0.781 nan 8.290 nan 0.000 0.549 465 R N -0.545 120.010 120.500 0.090 0.000 2.096 465 R HA 0.028 4.372 4.340 0.008 0.000 0.235 465 R C 2.237 178.556 176.300 0.032 0.000 1.127 465 R CA 1.611 57.742 56.100 0.051 0.000 0.968 465 R CB -0.538 29.787 30.300 0.041 0.000 0.861 465 R HN 0.496 nan 8.270 nan 0.000 0.440 466 L N 1.976 123.219 121.223 0.035 0.000 2.741 466 L HA 0.103 4.448 4.340 0.008 0.000 0.237 466 L C 2.141 179.115 176.870 0.174 0.000 1.178 466 L CA -0.155 54.663 54.840 -0.037 0.000 0.973 466 L CB 0.057 41.809 42.059 -0.512 0.000 1.255 466 L HN 0.176 nan 8.230 nan 0.000 0.498 467 Q N -0.044 119.862 119.800 0.177 0.000 2.119 467 Q HA -0.254 4.090 4.340 0.008 0.000 0.201 467 Q C 1.687 177.760 176.000 0.122 0.000 0.972 467 Q CA 1.637 57.546 55.803 0.177 0.000 0.847 467 Q CB -0.044 28.769 28.738 0.124 0.000 0.903 467 Q HN 0.318 nan 8.270 nan 0.000 0.433 468 E N 1.040 121.291 120.200 0.085 0.000 2.107 468 E HA -0.099 4.256 4.350 0.008 0.000 0.191 468 E C 1.863 178.502 176.600 0.064 0.000 0.982 468 E CA 0.892 57.328 56.400 0.060 0.000 0.809 468 E CB 0.001 29.724 29.700 0.039 0.000 0.756 468 E HN 0.396 nan 8.360 nan 0.000 0.459 469 I N 1.038 121.649 120.570 0.069 0.000 2.226 469 I HA -0.181 3.993 4.170 0.008 0.000 0.245 469 I C 2.319 178.515 176.117 0.130 0.000 1.100 469 I CA 1.319 62.662 61.300 0.072 0.000 1.374 469 I CB -1.816 36.202 38.000 0.030 0.000 1.057 469 I HN 0.154 nan 8.210 nan 0.000 0.413 470 A N 1.324 124.278 122.820 0.223 0.000 1.873 470 A HA -0.246 4.079 4.320 0.008 0.000 0.218 470 A C 2.523 180.156 177.584 0.082 0.000 1.193 470 A CA 1.886 54.041 52.037 0.197 0.000 0.629 470 A CB -0.702 18.417 19.000 0.199 0.000 0.826 470 A HN 0.351 nan 8.150 nan 0.000 0.447 471 R N -0.050 120.490 120.500 0.067 0.000 2.081 471 R HA -0.181 4.163 4.340 0.008 0.000 0.235 471 R C 2.187 178.506 176.300 0.031 0.000 1.131 471 R CA 1.737 57.858 56.100 0.035 0.000 0.960 471 R CB -0.474 29.843 30.300 0.029 0.000 0.856 471 R HN 0.881 nan 8.270 nan 0.000 0.436 472 E N 0.943 121.166 120.200 0.038 0.000 2.110 472 E HA -0.169 4.185 4.350 0.008 0.000 0.193 472 E C 1.850 178.470 176.600 0.032 0.000 0.988 472 E CA 1.459 57.878 56.400 0.031 0.000 0.804 472 E CB -0.261 29.457 29.700 0.030 0.000 0.745 472 E HN 0.315 nan 8.360 nan 0.000 0.458 473 A N 1.206 124.052 122.820 0.042 0.000 1.872 473 A HA -0.019 4.305 4.320 0.008 0.000 0.214 473 A C 2.539 180.144 177.584 0.034 0.000 1.187 473 A CA 1.229 53.291 52.037 0.042 0.000 0.614 473 A CB -0.756 18.279 19.000 0.057 0.000 0.826 473 A HN 0.174 nan 8.150 nan 0.000 0.442 474 V N -0.087 119.842 119.914 0.026 0.000 2.295 474 V HA -0.333 3.791 4.120 0.008 0.000 0.246 474 V C 2.569 178.674 176.094 0.017 0.000 1.049 474 V CA 2.274 64.583 62.300 0.016 0.000 1.024 474 V CB -0.699 31.124 31.823 -0.001 0.000 0.648 474 V HN 0.630 nan 8.190 nan 0.000 0.447 475 M N -0.292 119.317 119.600 0.014 0.000 2.163 475 M HA -0.192 4.292 4.480 0.008 0.000 0.258 475 M C 1.650 177.962 176.300 0.019 0.000 1.071 475 M CA 1.838 57.146 55.300 0.013 0.000 1.093 475 M CB -0.404 32.203 32.600 0.012 0.000 1.285 475 M HN 0.478 nan 8.290 nan 0.000 0.420 476 N N -0.195 118.519 118.700 0.023 0.000 2.303 476 N HA -0.179 4.565 4.740 0.008 0.000 0.233 476 N C 1.101 176.633 175.510 0.037 0.000 1.233 476 N CA 0.890 53.957 53.050 0.029 0.000 0.822 476 N CB -0.868 37.637 38.487 0.030 0.000 0.883 476 N HN 0.321 nan 8.380 nan 0.000 0.380 477 V N -0.332 119.612 119.914 0.050 0.000 1.599 477 V HA -0.388 3.737 4.120 0.008 0.000 0.040 477 V C 2.255 178.388 176.094 0.065 0.000 0.702 477 V CA 3.129 65.468 62.300 0.066 0.000 1.629 477 V CB -1.381 30.483 31.823 0.068 0.000 1.749 477 V HN 0.833 nan 8.190 nan 0.000 0.730 478 S N -0.627 115.098 115.700 0.042 0.000 2.428 478 S HA 0.011 4.486 4.470 0.008 0.000 0.230 478 S C 2.005 176.621 174.600 0.027 0.000 1.014 478 S CA 1.796 60.015 58.200 0.031 0.000 0.957 478 S CB -0.368 62.841 63.200 0.014 0.000 0.784 478 S HN 1.602 nan 8.310 nan 0.000 0.499 479 A N 3.564 126.401 122.820 0.028 0.000 1.863 479 A HA -0.166 4.159 4.320 0.008 0.000 0.218 479 A C 2.307 179.909 177.584 0.029 0.000 1.233 479 A CA 2.124 54.173 52.037 0.019 0.000 0.655 479 A CB -1.224 17.800 19.000 0.041 0.000 0.839 479 A HN 0.836 nan 8.150 nan 0.000 0.454 480 I N -1.625 119.014 120.570 0.116 0.000 2.286 480 I HA -0.134 4.041 4.170 0.008 0.000 0.245 480 I C 2.229 178.446 176.117 0.167 0.000 1.104 480 I CA 1.818 63.256 61.300 0.230 0.000 1.397 480 I CB -0.438 37.797 38.000 0.392 0.000 1.072 480 I HN 0.392 nan 8.210 nan 0.000 0.417 481 I N 1.663 122.315 120.570 0.135 0.000 2.151 481 I HA -0.340 3.835 4.170 0.008 0.000 0.243 481 I C 2.599 178.744 176.117 0.048 0.000 1.080 481 I CA 1.640 63.005 61.300 0.109 0.000 1.339 481 I CB -0.475 37.572 38.000 0.079 0.000 1.039 481 I HN 0.343 nan 8.210 nan 0.000 0.409 482 K N 1.300 121.706 120.400 0.011 0.000 2.001 482 K HA -0.290 4.034 4.320 0.008 0.000 0.221 482 K C 1.974 178.521 176.600 -0.089 0.000 0.991 482 K CA 1.812 58.079 56.287 -0.034 0.000 1.047 482 K CB -0.226 32.249 32.500 -0.042 0.000 0.867 482 K HN -0.099 nan 8.250 nan 0.000 0.469 483 K N -0.382 119.927 120.400 -0.152 0.000 2.893 483 K HA -0.294 4.031 4.320 0.008 0.000 0.199 483 K C 1.676 177.945 176.600 -0.552 0.000 0.935 483 K CA 2.584 58.676 56.287 -0.325 0.000 0.816 483 K CB -0.765 31.515 32.500 -0.367 0.000 1.415 483 K HN 0.529 nan 8.250 nan 0.000 0.534 484 Y N -1.186 118.948 120.300 -0.276 0.000 2.509 484 Y HA 0.180 4.734 4.550 0.006 0.000 0.270 484 Y C 2.140 177.785 175.900 -0.426 0.000 1.103 484 Y CA 0.873 58.685 58.100 -0.480 0.000 1.278 484 Y CB 0.557 38.430 38.460 -0.978 0.000 1.087 484 Y HN 0.414 nan 8.280 nan 0.000 0.542 485 T N -2.421 112.014 114.554 -0.197 0.000 1.730 485 T HA 0.416 4.771 4.350 0.008 0.000 0.172 485 T C 1.525 176.199 174.700 -0.044 0.000 0.692 485 T CA 0.387 62.422 62.100 -0.109 0.000 1.059 485 T CB -0.155 68.678 68.868 -0.057 0.000 3.166 485 T HN 0.052 nan 8.240 nan 0.000 0.409 486 G N 2.201 111.000 108.800 -0.001 0.000 2.629 486 G HA2 0.359 4.323 3.960 0.008 0.000 0.213 486 G HA3 0.359 4.323 3.960 0.008 0.000 0.213 486 G C 0.139 175.037 174.900 -0.003 0.000 1.425 486 G CA 0.154 45.258 45.100 0.007 0.000 0.929 486 G HN 0.856 nan 8.290 nan 0.000 0.527 487 R N 0.555 121.059 120.500 0.005 0.000 2.854 487 R HA 0.387 4.731 4.340 0.008 0.000 0.271 487 R C -1.732 174.566 176.300 -0.003 0.000 0.996 487 R CA -0.905 55.195 56.100 -0.000 0.000 0.961 487 R CB 1.037 31.340 30.300 0.006 0.000 1.182 487 R HN 0.315 nan 8.270 nan 0.000 0.479 488 D N 2.126 122.520 120.400 -0.009 0.000 2.371 488 D HA -0.005 4.640 4.640 0.008 0.000 0.256 488 D C 1.519 177.815 176.300 -0.007 0.000 1.193 488 D CA -0.509 53.485 54.000 -0.011 0.000 0.881 488 D CB 0.761 41.552 40.800 -0.015 0.000 1.143 488 D HN 0.550 nan 8.370 nan 0.000 0.473 489 I N 2.190 122.757 120.570 -0.006 0.000 3.083 489 I HA -0.090 4.085 4.170 0.008 0.000 0.273 489 I C 1.283 177.391 176.117 -0.015 0.000 1.297 489 I CA 1.025 62.320 61.300 -0.008 0.000 1.452 489 I CB -1.592 36.404 38.000 -0.007 0.000 1.078 489 I HN 0.370 nan 8.210 nan 0.000 0.484 490 S N 1.422 117.114 115.700 -0.013 0.000 2.515 490 S HA -0.035 4.439 4.470 0.008 0.000 0.231 490 S C 1.241 175.833 174.600 -0.013 0.000 0.987 490 S CA 0.494 58.685 58.200 -0.014 0.000 0.936 490 S CB -0.665 62.527 63.200 -0.012 0.000 0.766 490 S HN 0.565 nan 8.310 nan 0.000 0.528 491 N N 1.082 119.776 118.700 -0.010 0.000 2.270 491 N HA 0.347 5.091 4.740 0.008 0.000 0.198 491 N C -0.449 175.058 175.510 -0.005 0.000 1.117 491 N CA 0.281 53.328 53.050 -0.006 0.000 0.845 491 N CB 0.385 38.870 38.487 -0.004 0.000 0.980 491 N HN 0.595 nan 8.380 nan 0.000 0.486 492 M N -0.409 119.183 119.600 -0.013 0.000 2.484 492 M HA 0.344 4.828 4.480 0.008 0.000 0.289 492 M C -1.405 174.867 176.300 -0.047 0.000 1.206 492 M CA -0.888 54.404 55.300 -0.015 0.000 0.892 492 M CB 2.341 34.936 32.600 -0.009 0.000 1.712 492 M HN -0.303 nan 8.290 nan 0.000 0.462 493 D N 1.988 122.348 120.400 -0.068 0.000 2.225 493 D HA 0.442 5.087 4.640 0.008 0.000 0.248 493 D C -0.951 175.146 176.300 -0.337 0.000 1.096 493 D CA -0.122 53.753 54.000 -0.208 0.000 0.863 493 D CB 2.191 42.851 40.800 -0.234 0.000 1.156 493 D HN 0.239 nan 8.370 nan 0.000 0.450 494 V N 4.614 124.319 119.914 -0.348 0.000 2.347 494 V HA 0.184 4.308 4.120 0.008 0.000 0.280 494 V C -0.112 175.798 176.094 -0.306 0.000 1.021 494 V CA -0.664 61.499 62.300 -0.229 0.000 0.847 494 V CB 0.994 32.753 31.823 -0.107 0.000 0.990 494 V HN 0.472 nan 8.190 nan 0.000 0.444 495 H N 5.907 124.962 119.070 -0.026 0.000 2.511 495 H HA 0.561 5.118 4.556 0.002 0.000 0.328 495 H C -0.962 174.329 175.328 -0.061 0.000 1.044 495 H CA -0.680 55.348 56.048 -0.033 0.000 1.212 495 H CB 2.248 31.997 29.762 -0.022 0.000 1.428 495 H HN 0.340 nan 8.280 nan 0.000 0.483 496 I N 3.211 123.783 120.570 0.003 0.000 2.498 496 I HA 0.227 4.402 4.170 0.008 0.000 0.290 496 I C -0.174 175.845 176.117 -0.163 0.000 1.032 496 I CA -0.558 60.666 61.300 -0.128 0.000 1.073 496 I CB 2.182 40.054 38.000 -0.213 0.000 1.251 496 I HN 0.543 nan 8.210 nan 0.000 0.426 497 Q N 4.289 123.961 119.800 -0.214 0.000 2.394 497 Q HA 0.580 4.925 4.340 0.008 0.000 0.273 497 Q C -1.455 174.326 176.000 -0.364 0.000 1.089 497 Q CA -0.736 54.956 55.803 -0.185 0.000 0.812 497 Q CB 3.041 31.768 28.738 -0.017 0.000 1.353 497 Q HN 0.316 nan 8.270 nan 0.000 0.438 498 F N 0.533 120.537 119.950 0.091 0.000 2.410 498 F HA 0.224 4.758 4.527 0.011 0.000 0.348 498 F C 0.259 176.196 175.800 0.229 0.000 1.106 498 F CA -0.874 57.194 58.000 0.114 0.000 1.163 498 F CB 0.777 39.820 39.000 0.070 0.000 1.129 498 F HN 0.166 nan 8.300 nan 0.000 0.516 499 V N 3.989 124.123 119.914 0.367 0.000 2.352 499 V HA 0.599 4.723 4.120 0.008 0.000 0.253 499 V C 0.604 176.937 176.094 0.398 0.000 1.083 499 V CA 0.244 62.718 62.300 0.291 0.000 0.993 499 V CB -0.561 31.384 31.823 0.203 0.000 1.111 499 V HN 1.096 nan 8.190 nan 0.000 0.490 500 G N 3.664 112.615 108.800 0.253 0.000 2.343 500 G HA2 0.115 4.079 3.960 0.008 0.000 0.562 500 G HA3 0.115 4.079 3.960 0.008 0.000 0.562 500 G C -0.411 174.403 174.900 -0.143 0.000 1.269 500 G CA -0.298 44.811 45.100 0.014 0.000 1.011 500 G HN 0.946 nan 8.290 nan 0.000 0.498 501 T N -1.133 113.134 114.554 -0.479 0.000 2.807 501 T HA 0.673 5.027 4.350 0.008 0.000 0.279 501 T C -0.799 173.458 174.700 -0.738 0.000 0.993 501 T CA -0.421 61.448 62.100 -0.386 0.000 0.970 501 T CB 1.086 69.866 68.868 -0.146 0.000 0.950 501 T HN 0.775 nan 8.240 nan 0.000 0.441 502 Y N 2.848 123.148 120.300 0.000 0.000 2.602 502 Y HA 0.341 4.895 4.550 0.007 0.000 0.373 502 Y C 0.972 176.842 175.900 -0.050 0.000 0.960 502 Y CA -0.917 57.157 58.100 -0.043 0.000 1.281 502 Y CB 0.441 38.832 38.460 -0.114 0.000 1.308 502 Y HN 0.559 nan 8.280 nan 0.000 0.595 503 E N 0.867 121.070 120.200 0.005 0.000 2.366 503 E HA 0.130 4.485 4.350 0.008 0.000 0.266 503 E C 0.944 177.557 176.600 0.022 0.000 1.015 503 E CA 0.813 57.217 56.400 0.008 0.000 0.906 503 E CB 0.967 30.658 29.700 -0.016 0.000 0.979 503 E HN 0.864 nan 8.360 nan 0.000 0.443 504 G N 2.271 111.080 108.800 0.016 0.000 2.160 504 G HA2 -0.255 3.710 3.960 0.008 0.000 0.251 504 G HA3 -0.255 3.710 3.960 0.008 0.000 0.251 504 G C 0.061 174.970 174.900 0.014 0.000 1.008 504 G CA 0.184 45.291 45.100 0.011 0.000 0.724 504 G HN 0.365 nan 8.290 nan 0.000 0.514 505 V N 0.149 120.073 119.914 0.016 0.000 2.435 505 V HA 0.618 4.743 4.120 0.008 0.000 0.290 505 V C 0.290 176.355 176.094 -0.048 0.000 1.030 505 V CA -0.604 61.695 62.300 -0.002 0.000 0.881 505 V CB 1.950 33.796 31.823 0.039 0.000 0.983 505 V HN 0.422 nan 8.190 nan 0.000 0.445 506 E N 3.177 123.343 120.200 -0.056 0.000 2.129 506 E HA 0.608 4.962 4.350 0.008 0.000 0.268 506 E C 0.046 176.589 176.600 -0.095 0.000 0.900 506 E CA -0.428 55.931 56.400 -0.067 0.000 0.755 506 E CB 1.565 31.240 29.700 -0.042 0.000 1.117 506 E HN 0.825 nan 8.360 nan 0.000 0.410 507 G N 3.298 112.022 108.800 -0.127 0.000 2.522 507 G HA2 0.169 4.133 3.960 0.008 0.000 0.304 507 G HA3 0.169 4.133 3.960 0.008 0.000 0.304 507 G C -0.361 174.496 174.900 -0.072 0.000 1.210 507 G CA -0.621 44.399 45.100 -0.134 0.000 0.960 507 G HN 0.604 nan 8.290 nan 0.000 0.497 508 D N -0.075 120.293 120.400 -0.053 0.000 2.382 508 D HA 0.236 4.880 4.640 0.008 0.000 0.240 508 D C 0.524 176.817 176.300 -0.011 0.000 1.146 508 D CA 0.393 54.376 54.000 -0.028 0.000 0.897 508 D CB 1.089 41.876 40.800 -0.023 0.000 1.197 508 D HN 0.116 nan 8.370 nan 0.000 0.432 509 S N 0.001 115.698 115.700 -0.005 0.000 2.584 509 S HA 0.420 4.894 4.470 0.008 0.000 0.273 509 S C 0.523 175.131 174.600 0.014 0.000 1.311 509 S CA -0.140 58.063 58.200 0.007 0.000 1.034 509 S CB 1.254 64.457 63.200 0.005 0.000 0.939 509 S HN 0.608 nan 8.310 nan 0.000 0.513 510 A N 1.960 124.794 122.820 0.024 0.000 2.687 510 A HA -0.147 4.177 4.320 0.008 0.000 0.299 510 A C 0.709 178.308 177.584 0.026 0.000 1.497 510 A CA 0.679 52.733 52.037 0.027 0.000 0.751 510 A CB -2.133 16.882 19.000 0.024 0.000 1.048 510 A HN 0.893 nan 8.150 nan 0.000 0.464 511 S N -0.449 115.270 115.700 0.031 0.000 2.546 511 S HA 0.285 4.760 4.470 0.008 0.000 0.290 511 S C 1.682 176.294 174.600 0.021 0.000 1.262 511 S CA 0.018 58.234 58.200 0.026 0.000 1.083 511 S CB -0.346 62.882 63.200 0.046 0.000 0.859 511 S HN 1.512 nan 8.310 nan 0.000 0.495 512 I N 3.992 124.566 120.570 0.006 0.000 2.236 512 I HA -0.204 3.971 4.170 0.008 0.000 0.249 512 I C 1.966 178.081 176.117 -0.004 0.000 1.102 512 I CA 2.112 63.410 61.300 -0.003 0.000 1.365 512 I CB -0.967 37.022 38.000 -0.019 0.000 1.051 512 I HN 0.678 nan 8.210 nan 0.000 0.420 513 S N 1.827 117.526 115.700 -0.002 0.000 2.382 513 S HA -0.078 4.396 4.470 0.008 0.000 0.228 513 S C 1.987 176.590 174.600 0.006 0.000 1.027 513 S CA 1.573 59.772 58.200 -0.001 0.000 0.991 513 S CB -0.931 62.269 63.200 0.001 0.000 0.823 513 S HN 0.573 nan 8.310 nan 0.000 0.469 514 I N 2.376 122.958 120.570 0.020 0.000 2.202 514 I HA -0.156 4.019 4.170 0.008 0.000 0.242 514 I C 3.011 179.134 176.117 0.010 0.000 1.091 514 I CA 1.094 62.400 61.300 0.010 0.000 1.368 514 I CB -0.703 37.317 38.000 0.034 0.000 1.058 514 I HN 0.346 nan 8.210 nan 0.000 0.410 515 A N 0.370 123.202 122.820 0.021 0.000 1.892 515 A HA -0.245 4.080 4.320 0.008 0.000 0.218 515 A C 2.393 179.992 177.584 0.025 0.000 1.188 515 A CA 2.695 54.751 52.037 0.031 0.000 0.631 515 A CB -1.199 17.823 19.000 0.038 0.000 0.822 515 A HN 0.402 nan 8.150 nan 0.000 0.447 516 T N 0.065 114.623 114.554 0.007 0.000 2.777 516 T HA 0.029 4.384 4.350 0.008 0.000 0.266 516 T C 2.245 176.949 174.700 0.008 0.000 1.040 516 T CA 1.516 63.615 62.100 -0.002 0.000 1.141 516 T CB -0.478 68.380 68.868 -0.016 0.000 0.868 516 T HN 0.621 nan 8.240 nan 0.000 0.444 517 A N 1.034 123.856 122.820 0.003 0.000 1.908 517 A HA -0.094 4.230 4.320 0.008 0.000 0.218 517 A C 2.570 180.159 177.584 0.009 0.000 1.181 517 A CA 1.611 53.648 52.037 0.001 0.000 0.627 517 A CB -1.061 17.927 19.000 -0.019 0.000 0.818 517 A HN 0.366 nan 8.150 nan 0.000 0.445 518 V N -0.041 119.879 119.914 0.011 0.000 2.270 518 V HA -0.253 3.872 4.120 0.008 0.000 0.245 518 V C 2.421 178.538 176.094 0.039 0.000 1.043 518 V CA 2.050 64.362 62.300 0.020 0.000 1.014 518 V CB -0.712 31.122 31.823 0.019 0.000 0.645 518 V HN 0.569 nan 8.190 nan 0.000 0.447 519 I N 0.251 120.852 120.570 0.053 0.000 2.226 519 I HA -0.246 3.928 4.170 0.008 0.000 0.245 519 I C 2.749 178.903 176.117 0.061 0.000 1.100 519 I CA 1.786 63.132 61.300 0.077 0.000 1.374 519 I CB -0.473 37.593 38.000 0.110 0.000 1.057 519 I HN 0.343 nan 8.210 nan 0.000 0.413 520 S N 0.679 116.406 115.700 0.044 0.000 2.370 520 S HA -0.242 4.232 4.470 0.008 0.000 0.226 520 S C 2.187 176.812 174.600 0.041 0.000 1.033 520 S CA 1.655 59.880 58.200 0.042 0.000 1.011 520 S CB -0.240 62.983 63.200 0.038 0.000 0.852 520 S HN 0.475 nan 8.310 nan 0.000 0.457 521 A N 0.834 123.676 122.820 0.037 0.000 1.929 521 A HA 0.162 4.486 4.320 0.008 0.000 0.216 521 A C 2.147 179.754 177.584 0.038 0.000 1.176 521 A CA 1.154 53.212 52.037 0.035 0.000 0.628 521 A CB -0.630 18.390 19.000 0.033 0.000 0.816 521 A HN 0.617 nan 8.150 nan 0.000 0.444 522 I N -0.321 120.274 120.570 0.041 0.000 2.252 522 I HA -0.171 4.004 4.170 0.008 0.000 0.245 522 I C 2.117 178.259 176.117 0.042 0.000 1.102 522 I CA 1.096 62.421 61.300 0.041 0.000 1.385 522 I CB -0.141 37.886 38.000 0.046 0.000 1.064 522 I HN 0.247 nan 8.210 nan 0.000 0.414 523 E N 0.592 120.822 120.200 0.049 0.000 2.371 523 E HA 0.005 4.359 4.350 0.008 0.000 0.194 523 E C 1.516 178.138 176.600 0.036 0.000 1.012 523 E CA 0.800 57.229 56.400 0.049 0.000 0.860 523 E CB -0.091 29.647 29.700 0.064 0.000 0.811 523 E HN 0.506 nan 8.360 nan 0.000 0.502 524 G N 1.958 110.778 108.800 0.034 0.000 2.221 524 G HA2 -0.280 3.684 3.960 0.008 0.000 0.265 524 G HA3 -0.280 3.684 3.960 0.008 0.000 0.265 524 G C 0.124 175.039 174.900 0.026 0.000 1.041 524 G CA 0.378 45.495 45.100 0.027 0.000 0.807 524 G HN 0.228 nan 8.290 nan 0.000 0.502 525 I N 1.232 121.822 120.570 0.033 0.000 2.362 525 I HA 0.360 4.535 4.170 0.008 0.000 0.289 525 I C -1.983 174.166 176.117 0.053 0.000 0.994 525 I CA -2.695 58.623 61.300 0.031 0.000 1.158 525 I CB 2.141 40.158 38.000 0.029 0.000 1.315 525 I HN -0.110 nan 8.210 nan 0.000 0.451 526 P HA 0.192 nan 4.420 nan 0.000 0.274 526 P C -0.669 176.777 177.300 0.244 0.000 1.237 526 P CA -0.314 62.867 63.100 0.135 0.000 0.793 526 P CB 1.000 32.789 31.700 0.148 0.000 0.977 527 V N 1.787 121.826 119.914 0.208 0.000 2.483 527 V HA 0.168 4.292 4.120 0.008 0.000 0.295 527 V C 0.424 176.507 176.094 -0.019 0.000 1.035 527 V CA -0.572 61.809 62.300 0.135 0.000 0.896 527 V CB 1.256 33.104 31.823 0.042 0.000 0.986 527 V HN 0.524 nan 8.190 nan 0.000 0.447 528 D N 3.636 123.878 120.400 -0.263 0.000 2.451 528 D HA 0.004 4.649 4.640 0.008 0.000 0.254 528 D C 0.887 176.981 176.300 -0.344 0.000 1.204 528 D CA 0.269 53.828 54.000 -0.736 0.000 0.896 528 D CB 1.244 41.741 40.800 -0.505 0.000 1.136 528 D HN 0.453 nan 8.370 nan 0.000 0.499 529 Q N 1.675 121.288 119.800 -0.313 0.000 2.432 529 Q HA -0.053 4.291 4.340 0.008 0.000 0.205 529 Q C 1.730 177.667 176.000 -0.106 0.000 0.945 529 Q CA 0.354 56.075 55.803 -0.135 0.000 0.924 529 Q CB 0.035 28.734 28.738 -0.065 0.000 1.016 529 Q HN 0.573 nan 8.270 nan 0.000 0.503 530 S N -1.120 114.493 115.700 -0.145 0.000 2.562 530 S HA 0.072 4.547 4.470 0.008 0.000 0.221 530 S C 0.794 175.340 174.600 -0.089 0.000 0.975 530 S CA -0.308 57.836 58.200 -0.094 0.000 0.918 530 S CB 0.139 63.286 63.200 -0.088 0.000 0.772 530 S HN -0.026 nan 8.310 nan 0.000 0.531 531 V N 2.732 122.584 119.914 -0.103 0.000 2.318 531 V HA 0.699 4.824 4.120 0.008 0.000 0.271 531 V C 0.690 176.731 176.094 -0.088 0.000 1.030 531 V CA -0.668 61.582 62.300 -0.084 0.000 0.844 531 V CB 0.021 31.804 31.823 -0.068 0.000 1.015 531 V HN 0.560 nan 8.190 nan 0.000 0.460 532 A N 6.895 129.657 122.820 -0.098 0.000 2.346 532 A HA 0.895 5.220 4.320 0.008 0.000 0.252 532 A C -0.088 177.442 177.584 -0.090 0.000 1.089 532 A CA -0.272 51.700 52.037 -0.107 0.000 0.797 532 A CB 0.616 19.538 19.000 -0.130 0.000 1.047 532 A HN 1.121 nan 8.150 nan 0.000 0.494 533 M N -0.192 119.357 119.600 -0.085 0.000 2.520 533 M HA 0.710 5.195 4.480 0.008 0.000 0.280 533 M C -0.979 175.282 176.300 -0.066 0.000 1.232 533 M CA -0.333 54.923 55.300 -0.074 0.000 0.892 533 M CB 2.004 34.566 32.600 -0.063 0.000 1.728 533 M HN 0.685 nan 8.290 nan 0.000 0.475 534 T N 0.710 115.228 114.554 -0.061 0.000 2.923 534 T HA 0.907 5.262 4.350 0.008 0.000 0.311 534 T C -0.732 173.942 174.700 -0.044 0.000 1.183 534 T CA 0.554 62.622 62.100 -0.052 0.000 1.020 534 T CB 1.878 70.712 68.868 -0.056 0.000 1.165 534 T HN 1.759 nan 8.240 nan 0.000 0.482 535 G N 1.639 110.419 108.800 -0.034 0.000 2.347 535 G HA2 0.349 4.313 3.960 0.008 0.000 0.321 535 G HA3 0.349 4.313 3.960 0.008 0.000 0.321 535 G C -1.296 173.595 174.900 -0.015 0.000 1.412 535 G CA -0.547 44.538 45.100 -0.026 0.000 0.990 535 G HN 0.831 nan 8.290 nan 0.000 0.637 536 S N -0.474 115.220 115.700 -0.009 0.000 2.462 536 S HA 0.610 5.084 4.470 0.008 0.000 0.294 536 S C -0.113 174.490 174.600 0.006 0.000 1.144 536 S CA -0.540 57.660 58.200 0.000 0.000 1.088 536 S CB 1.566 64.767 63.200 0.002 0.000 1.009 536 S HN 1.027 nan 8.310 nan 0.000 0.484 537 L N 4.125 125.357 121.223 0.015 0.000 2.290 537 L HA 0.447 4.791 4.340 0.008 0.000 0.284 537 L C 0.500 177.389 176.870 0.033 0.000 1.078 537 L CA 0.006 54.861 54.840 0.025 0.000 0.815 537 L CB 0.904 42.984 42.059 0.035 0.000 1.162 537 L HN 0.717 nan 8.230 nan 0.000 0.435 538 S N 3.734 119.455 115.700 0.035 0.000 2.572 538 S HA 0.116 4.591 4.470 0.008 0.000 0.279 538 S C 1.480 176.116 174.600 0.061 0.000 1.341 538 S CA -0.175 58.051 58.200 0.042 0.000 1.043 538 S CB 1.025 64.248 63.200 0.038 0.000 0.887 538 S HN 1.046 nan 8.310 nan 0.000 0.516 539 V N 0.974 120.922 119.914 0.056 0.000 2.828 539 V HA -0.048 4.077 4.120 0.008 0.000 0.260 539 V C 1.721 177.870 176.094 0.092 0.000 1.101 539 V CA 1.607 63.947 62.300 0.066 0.000 1.123 539 V CB -1.110 30.739 31.823 0.044 0.000 0.704 539 V HN 0.904 nan 8.190 nan 0.000 0.493 540 K N 0.708 121.163 120.400 0.092 0.000 2.444 540 K HA 0.378 4.703 4.320 0.008 0.000 0.193 540 K C 1.514 178.211 176.600 0.162 0.000 1.024 540 K CA 0.603 56.965 56.287 0.126 0.000 1.077 540 K CB 0.237 32.791 32.500 0.089 0.000 0.833 540 K HN 0.760 nan 8.250 nan 0.000 0.517 541 G N 1.354 110.237 108.800 0.137 0.000 2.176 541 G HA2 -0.188 3.777 3.960 0.008 0.000 0.232 541 G HA3 -0.188 3.777 3.960 0.008 0.000 0.232 541 G C -0.292 174.634 174.900 0.042 0.000 0.986 541 G CA -0.324 44.838 45.100 0.104 0.000 0.643 541 G HN 0.195 nan 8.290 nan 0.000 0.522 542 E N 0.203 120.428 120.200 0.042 0.000 2.366 542 E HA 0.478 4.832 4.350 0.008 0.000 0.266 542 E C 0.313 176.920 176.600 0.012 0.000 1.051 542 E CA -0.476 55.936 56.400 0.019 0.000 0.884 542 E CB 1.932 31.645 29.700 0.021 0.000 1.006 542 E HN 0.181 nan 8.360 nan 0.000 0.417 543 V N 4.211 124.123 119.914 -0.002 0.000 2.364 543 V HA 0.214 4.338 4.120 0.008 0.000 0.272 543 V C 0.299 176.388 176.094 -0.008 0.000 1.036 543 V CA -0.385 61.909 62.300 -0.009 0.000 0.880 543 V CB 0.235 32.044 31.823 -0.024 0.000 0.991 543 V HN 0.377 nan 8.190 nan 0.000 0.460 544 L N 7.638 128.858 121.223 -0.004 0.000 2.334 544 L HA 0.569 4.913 4.340 0.008 0.000 0.275 544 L C -2.200 174.664 176.870 -0.009 0.000 1.036 544 L CA -2.090 52.748 54.840 -0.004 0.000 0.807 544 L CB 1.789 43.849 42.059 0.002 0.000 1.231 544 L HN 0.378 nan 8.230 nan 0.000 0.438 545 P HA 0.133 nan 4.420 nan 0.000 0.269 545 P C -0.829 176.462 177.300 -0.014 0.000 1.215 545 P CA -0.142 62.950 63.100 -0.014 0.000 0.780 545 P CB 1.079 32.772 31.700 -0.012 0.000 0.898 546 V N -1.453 118.450 119.914 -0.018 0.000 3.158 546 V HA 0.929 5.053 4.120 0.008 0.000 0.311 546 V C 0.200 176.282 176.094 -0.019 0.000 1.181 546 V CA -0.951 61.338 62.300 -0.019 0.000 1.054 546 V CB 1.368 33.176 31.823 -0.024 0.000 1.085 546 V HN 0.671 nan 8.190 nan 0.000 0.446 547 G N -0.802 107.986 108.800 -0.020 0.000 2.502 547 G HA2 0.568 4.533 3.960 0.008 0.000 0.305 547 G HA3 0.568 4.533 3.960 0.008 0.000 0.305 547 G C 0.878 175.765 174.900 -0.022 0.000 1.190 547 G CA -0.240 44.849 45.100 -0.018 0.000 0.933 547 G HN 2.453 nan 8.290 nan 0.000 0.503 548 G N -1.498 107.291 108.800 -0.019 0.000 2.249 548 G HA2 -0.219 3.745 3.960 0.008 0.000 0.273 548 G HA3 -0.219 3.745 3.960 0.008 0.000 0.273 548 G C 1.041 175.928 174.900 -0.022 0.000 1.036 548 G CA 0.522 45.610 45.100 -0.019 0.000 0.824 548 G HN 1.000 nan 8.290 nan 0.000 0.504 549 V N -0.143 119.758 119.914 -0.021 0.000 2.358 549 V HA -0.155 3.969 4.120 0.008 0.000 0.246 549 V C 2.968 179.050 176.094 -0.020 0.000 1.047 549 V CA 3.119 65.404 62.300 -0.025 0.000 1.035 549 V CB -0.479 31.329 31.823 -0.025 0.000 0.658 549 V HN 0.603 nan 8.190 nan 0.000 0.452 550 T N -0.653 113.894 114.554 -0.011 0.000 2.708 550 T HA -0.245 4.110 4.350 0.008 0.000 0.266 550 T C 1.868 176.570 174.700 0.002 0.000 1.037 550 T CA 1.682 63.781 62.100 -0.001 0.000 1.146 550 T CB -0.244 68.626 68.868 0.003 0.000 0.865 550 T HN 0.420 nan 8.240 nan 0.000 0.435 551 Q N 1.064 120.862 119.800 -0.003 0.000 2.096 551 Q HA 0.000 4.345 4.340 0.008 0.000 0.204 551 Q C 2.302 178.293 176.000 -0.015 0.000 0.982 551 Q CA 1.455 57.256 55.803 -0.003 0.000 0.850 551 Q CB -0.205 28.529 28.738 -0.007 0.000 0.901 551 Q HN 0.447 nan 8.270 nan 0.000 0.422 552 K N -0.051 120.332 120.400 -0.027 0.000 2.025 552 K HA -0.017 4.308 4.320 0.008 0.000 0.207 552 K C 2.033 178.602 176.600 -0.052 0.000 1.049 552 K CA 1.063 57.323 56.287 -0.045 0.000 0.933 552 K CB -0.163 32.306 32.500 -0.051 0.000 0.714 552 K HN 0.149 nan 8.250 nan 0.000 0.438 553 I N 1.105 121.651 120.570 -0.041 0.000 2.194 553 I HA -0.306 3.868 4.170 0.008 0.000 0.246 553 I C 2.010 178.100 176.117 -0.046 0.000 1.093 553 I CA 1.494 62.767 61.300 -0.044 0.000 1.355 553 I CB -0.257 37.727 38.000 -0.027 0.000 1.046 553 I HN 0.245 nan 8.210 nan 0.000 0.413 554 E N 0.622 120.810 120.200 -0.019 0.000 2.208 554 E HA -0.124 4.230 4.350 0.008 0.000 0.193 554 E C 2.291 178.870 176.600 -0.036 0.000 0.988 554 E CA 0.975 57.369 56.400 -0.010 0.000 0.828 554 E CB -0.054 29.682 29.700 0.059 0.000 0.763 554 E HN 0.495 nan 8.360 nan 0.000 0.478 555 A N 1.016 123.813 122.820 -0.039 0.000 1.930 555 A HA -0.076 4.248 4.320 0.008 0.000 0.217 555 A C 2.322 179.851 177.584 -0.092 0.000 1.175 555 A CA 1.491 53.498 52.037 -0.051 0.000 0.627 555 A CB -0.505 18.461 19.000 -0.055 0.000 0.815 555 A HN 0.305 nan 8.150 nan 0.000 0.443 556 A N -0.054 122.700 122.820 -0.111 0.000 1.930 556 A HA -0.025 4.300 4.320 0.008 0.000 0.217 556 A C 2.080 179.598 177.584 -0.109 0.000 1.175 556 A CA 1.397 53.353 52.037 -0.135 0.000 0.627 556 A CB -0.546 18.377 19.000 -0.128 0.000 0.815 556 A HN 0.502 nan 8.150 nan 0.000 0.443 557 I N -1.045 119.457 120.570 -0.113 0.000 2.163 557 I HA -0.281 3.894 4.170 0.008 0.000 0.240 557 I C 2.689 178.743 176.117 -0.104 0.000 1.081 557 I CA 1.540 62.755 61.300 -0.141 0.000 1.353 557 I CB -0.455 37.386 38.000 -0.264 0.000 1.054 557 I HN 0.271 nan 8.210 nan 0.000 0.407 558 Q N 0.651 120.403 119.800 -0.080 0.000 2.197 558 Q HA -0.151 4.193 4.340 0.008 0.000 0.207 558 Q C 2.047 178.062 176.000 0.025 0.000 0.984 558 Q CA 1.899 57.688 55.803 -0.023 0.000 0.869 558 Q CB -0.293 28.446 28.738 0.003 0.000 0.906 558 Q HN 0.580 nan 8.270 nan 0.000 0.426 559 A N -1.084 121.750 122.820 0.025 0.000 2.251 559 A HA 0.390 4.714 4.320 0.008 0.000 0.209 559 A C 1.411 179.059 177.584 0.107 0.000 1.187 559 A CA 0.640 52.749 52.037 0.120 0.000 0.823 559 A CB -0.370 18.614 19.000 -0.025 0.000 0.846 559 A HN 0.414 nan 8.150 nan 0.000 0.486 560 G N -0.881 107.935 108.800 0.027 0.000 2.147 560 G HA2 -0.221 3.743 3.960 0.008 0.000 0.244 560 G HA3 -0.221 3.743 3.960 0.008 0.000 0.244 560 G C 0.072 174.978 174.900 0.010 0.000 1.005 560 G CA 0.371 45.484 45.100 0.021 0.000 0.713 560 G HN 0.444 nan 8.290 nan 0.000 0.515 561 L N -0.758 120.452 121.223 -0.021 0.000 2.417 561 L HA 0.382 4.727 4.340 0.008 0.000 0.268 561 L C 1.772 178.612 176.870 -0.049 0.000 1.158 561 L CA -0.348 54.465 54.840 -0.045 0.000 0.819 561 L CB 0.823 42.827 42.059 -0.091 0.000 1.112 561 L HN 0.079 nan 8.230 nan 0.000 0.458 562 K N 1.095 121.468 120.400 -0.046 0.000 2.242 562 K HA 0.159 4.483 4.320 0.008 0.000 0.200 562 K C -0.067 176.507 176.600 -0.043 0.000 1.050 562 K CA 0.728 56.992 56.287 -0.039 0.000 0.981 562 K CB 0.377 32.859 32.500 -0.030 0.000 0.795 562 K HN 0.458 nan 8.250 nan 0.000 0.477 563 K N 0.512 120.880 120.400 -0.053 0.000 2.508 563 K HA 0.405 4.730 4.320 0.008 0.000 0.260 563 K C -1.776 174.780 176.600 -0.073 0.000 0.949 563 K CA -0.687 55.566 56.287 -0.056 0.000 0.834 563 K CB 3.163 35.636 32.500 -0.045 0.000 1.365 563 K HN -0.217 nan 8.250 nan 0.000 0.437 564 V N 3.711 123.578 119.914 -0.078 0.000 2.569 564 V HA 0.445 4.570 4.120 0.008 0.000 0.301 564 V C -1.175 174.859 176.094 -0.099 0.000 1.044 564 V CA -0.699 61.549 62.300 -0.086 0.000 0.874 564 V CB 1.291 33.066 31.823 -0.079 0.000 1.002 564 V HN 0.647 nan 8.190 nan 0.000 0.424 565 I N 8.111 128.616 120.570 -0.109 0.000 2.416 565 I HA 0.425 4.600 4.170 0.008 0.000 0.288 565 I C 0.295 176.355 176.117 -0.096 0.000 1.051 565 I CA 0.008 61.232 61.300 -0.127 0.000 1.375 565 I CB 0.929 38.852 38.000 -0.130 0.000 1.407 565 I HN 0.658 nan 8.210 nan 0.000 0.516 566 I N 4.801 125.316 120.570 -0.091 0.000 3.108 566 I HA 0.678 4.852 4.170 0.008 0.000 0.312 566 I C -2.804 173.276 176.117 -0.062 0.000 1.095 566 I CA -3.021 58.238 61.300 -0.068 0.000 1.000 566 I CB 2.033 39.999 38.000 -0.056 0.000 1.229 566 I HN 0.174 nan 8.210 nan 0.000 0.454 567 P HA 0.097 nan 4.420 nan 0.000 0.267 567 P C 0.101 177.380 177.300 -0.035 0.000 1.205 567 P CA -0.136 62.942 63.100 -0.038 0.000 0.765 567 P CB 0.772 32.456 31.700 -0.028 0.000 0.828 568 K N 3.157 123.537 120.400 -0.033 0.000 2.074 568 K HA -0.231 4.094 4.320 0.008 0.000 0.209 568 K C 0.720 177.308 176.600 -0.021 0.000 1.048 568 K CA 1.767 58.038 56.287 -0.027 0.000 0.926 568 K CB -0.271 32.216 32.500 -0.022 0.000 0.713 568 K HN 0.424 nan 8.250 nan 0.000 0.444 569 D N 0.154 120.544 120.400 -0.017 0.000 2.392 569 D HA -0.093 4.552 4.640 0.008 0.000 0.228 569 D C 0.540 176.831 176.300 -0.015 0.000 1.003 569 D CA 0.863 54.855 54.000 -0.014 0.000 0.917 569 D CB -0.191 40.603 40.800 -0.010 0.000 0.890 569 D HN 0.407 nan 8.370 nan 0.000 0.532 570 N N -0.157 118.531 118.700 -0.019 0.000 2.236 570 N HA 0.056 4.801 4.740 0.008 0.000 0.196 570 N C 1.566 177.064 175.510 -0.020 0.000 1.114 570 N CA -0.353 52.685 53.050 -0.020 0.000 0.859 570 N CB 0.674 39.147 38.487 -0.024 0.000 0.982 570 N HN -0.047 nan 8.380 nan 0.000 0.493 571 I N 2.178 122.735 120.570 -0.020 0.000 2.145 571 I HA -0.280 3.895 4.170 0.008 0.000 0.244 571 I C 1.525 177.633 176.117 -0.015 0.000 1.075 571 I CA 1.742 63.030 61.300 -0.020 0.000 1.332 571 I CB -0.835 37.154 38.000 -0.019 0.000 1.033 571 I HN 0.341 nan 8.210 nan 0.000 0.410 572 D N -0.533 119.860 120.400 -0.013 0.000 2.363 572 D HA -0.129 4.516 4.640 0.008 0.000 0.220 572 D C 1.043 177.337 176.300 -0.010 0.000 0.994 572 D CA 0.430 54.424 54.000 -0.010 0.000 0.890 572 D CB -0.613 40.182 40.800 -0.009 0.000 0.906 572 D HN 0.287 nan 8.370 nan 0.000 0.530 573 D N 0.279 120.672 120.400 -0.012 0.000 2.328 573 D HA 0.031 4.676 4.640 0.008 0.000 0.226 573 D C -0.007 176.286 176.300 -0.011 0.000 1.066 573 D CA 0.022 54.015 54.000 -0.011 0.000 0.861 573 D CB 0.669 41.462 40.800 -0.013 0.000 0.912 573 D HN 0.113 nan 8.370 nan 0.000 0.521 574 V N 2.301 122.209 119.914 -0.011 0.000 2.320 574 V HA 0.149 4.274 4.120 0.008 0.000 0.265 574 V C 0.216 176.308 176.094 -0.004 0.000 1.048 574 V CA -0.565 61.730 62.300 -0.008 0.000 0.865 574 V CB 0.624 32.440 31.823 -0.012 0.000 1.043 574 V HN 0.021 nan 8.190 nan 0.000 0.474 575 L N 4.562 125.785 121.223 -0.000 0.000 2.603 575 L HA 0.556 4.901 4.340 0.008 0.000 0.242 575 L C -0.219 176.655 176.870 0.006 0.000 1.169 575 L CA 0.098 54.937 54.840 -0.001 0.000 1.029 575 L CB 0.061 42.117 42.059 -0.006 0.000 1.361 575 L HN 0.312 nan 8.230 nan 0.000 0.439 576 L N 2.815 124.047 121.223 0.016 0.000 2.401 576 L HA 0.214 4.559 4.340 0.008 0.000 0.283 576 L C 0.050 176.928 176.870 0.014 0.000 1.151 576 L CA -0.630 54.234 54.840 0.039 0.000 0.942 576 L CB -0.467 41.629 42.059 0.062 0.000 1.283 576 L HN 0.591 nan 8.230 nan 0.000 0.442 577 D N 1.619 122.007 120.400 -0.020 0.000 2.357 577 D HA -0.090 4.554 4.640 0.008 0.000 0.227 577 D C 0.603 176.873 176.300 -0.050 0.000 1.337 577 D CA 0.191 54.154 54.000 -0.061 0.000 0.889 577 D CB 0.444 41.160 40.800 -0.139 0.000 1.258 577 D HN 0.482 nan 8.370 nan 0.000 0.549 578 A N 0.007 122.790 122.820 -0.062 0.000 2.466 578 A HA 0.335 4.659 4.320 0.008 0.000 0.238 578 A C 0.304 177.816 177.584 -0.120 0.000 1.074 578 A CA -0.024 51.980 52.037 -0.055 0.000 0.774 578 A CB -0.162 18.810 19.000 -0.047 0.000 1.015 578 A HN 0.607 nan 8.150 nan 0.000 0.498 579 E N -0.061 120.102 120.200 -0.062 0.000 7.677 579 E HA -0.200 4.154 4.350 0.008 0.000 0.462 579 E C 0.120 176.801 176.600 0.135 0.000 0.444 579 E CA 1.285 57.673 56.400 -0.020 0.000 0.787 579 E CB -0.679 28.675 29.700 -0.576 0.000 0.972 579 E HN 1.203 nan 8.360 nan 0.000 0.265 580 H N -1.750 117.317 119.070 -0.005 0.000 4.654 580 H HA -0.138 4.423 4.556 0.008 0.000 0.080 580 H C 0.409 175.731 175.328 -0.010 0.000 0.624 580 H CA 1.347 57.390 56.048 -0.008 0.000 0.923 580 H CB -1.381 28.376 29.762 -0.009 0.000 0.408 580 H HN 0.785 nan 8.280 nan 0.000 0.810 581 E N 3.477 123.750 120.200 0.122 0.000 3.225 581 E HA -0.002 4.353 4.350 0.008 0.000 0.289 581 E C 1.483 178.108 176.600 0.041 0.000 0.885 581 E CA 2.172 58.605 56.400 0.055 0.000 0.986 581 E CB -0.021 29.702 29.700 0.039 0.000 0.971 581 E HN 1.158 nan 8.360 nan 0.000 0.508 582 G N 4.742 113.554 108.800 0.020 0.000 2.383 582 G HA2 -0.350 3.614 3.960 0.008 0.000 0.229 582 G HA3 -0.350 3.614 3.960 0.008 0.000 0.229 582 G C 1.006 175.908 174.900 0.004 0.000 1.089 582 G CA 0.425 45.534 45.100 0.014 0.000 0.640 582 G HN 0.521 nan 8.290 nan 0.000 0.510 583 K N 0.042 120.440 120.400 -0.003 0.000 2.296 583 K HA 0.374 4.698 4.320 0.008 0.000 0.200 583 K C 0.967 177.541 176.600 -0.043 0.000 1.048 583 K CA 0.742 57.010 56.287 -0.033 0.000 0.966 583 K CB 0.674 33.124 32.500 -0.084 0.000 0.754 583 K HN 0.588 nan 8.250 nan 0.000 0.466 584 I N 0.325 120.873 120.570 -0.036 0.000 2.802 584 I HA 0.112 4.286 4.170 0.008 0.000 0.298 584 I C -1.214 174.886 176.117 -0.029 0.000 1.176 584 I CA -0.781 60.495 61.300 -0.041 0.000 1.025 584 I CB 2.712 40.676 38.000 -0.059 0.000 1.243 584 I HN -0.123 nan 8.210 nan 0.000 0.424 585 E N 5.069 125.250 120.200 -0.031 0.000 2.229 585 E HA 0.393 4.747 4.350 0.008 0.000 0.283 585 E C -1.425 175.148 176.600 -0.045 0.000 1.030 585 E CA -0.572 55.809 56.400 -0.030 0.000 0.836 585 E CB 1.486 31.172 29.700 -0.023 0.000 1.068 585 E HN 0.381 nan 8.360 nan 0.000 0.401 586 V N 6.802 126.689 119.914 -0.045 0.000 2.350 586 V HA 0.270 4.395 4.120 0.008 0.000 0.276 586 V C -0.019 176.029 176.094 -0.077 0.000 1.028 586 V CA -0.409 61.856 62.300 -0.058 0.000 0.860 586 V CB 0.820 32.617 31.823 -0.042 0.000 0.990 586 V HN 0.574 nan 8.190 nan 0.000 0.453 587 I N 8.413 128.912 120.570 -0.118 0.000 2.328 587 I HA 0.368 4.542 4.170 0.008 0.000 0.287 587 I C -2.312 173.704 176.117 -0.168 0.000 1.012 587 I CA -1.967 59.224 61.300 -0.181 0.000 1.195 587 I CB 1.879 39.680 38.000 -0.332 0.000 1.350 587 I HN 0.414 nan 8.210 nan 0.000 0.464 588 P HA 0.239 nan 4.420 nan 0.000 0.280 588 P C -0.830 176.410 177.300 -0.099 0.000 1.244 588 P CA -0.257 62.789 63.100 -0.091 0.000 0.784 588 P CB 1.306 32.971 31.700 -0.057 0.000 0.913 589 V N -0.447 119.418 119.914 -0.081 0.000 2.925 589 V HA 0.553 4.678 4.120 0.008 0.000 0.311 589 V C 0.483 176.553 176.094 -0.040 0.000 1.104 589 V CA -0.441 61.822 62.300 -0.063 0.000 0.954 589 V CB 1.727 33.503 31.823 -0.078 0.000 1.022 589 V HN 0.328 nan 8.190 nan 0.000 0.427 590 S N 1.689 117.373 115.700 -0.026 0.000 2.497 590 S HA 0.408 4.883 4.470 0.008 0.000 0.218 590 S C 0.534 175.124 174.600 -0.018 0.000 1.023 590 S CA 0.060 58.249 58.200 -0.018 0.000 0.913 590 S CB 0.039 63.233 63.200 -0.010 0.000 0.800 590 S HN 0.801 nan 8.310 nan 0.000 0.505 591 R N -0.179 120.305 120.500 -0.027 0.000 2.698 591 R HA 0.389 4.734 4.340 0.008 0.000 0.275 591 R C 0.219 176.481 176.300 -0.064 0.000 1.001 591 R CA -0.580 55.498 56.100 -0.037 0.000 0.896 591 R CB 1.160 31.437 30.300 -0.040 0.000 1.218 591 R HN 0.023 nan 8.270 nan 0.000 0.462 592 I N 2.644 123.170 120.570 -0.073 0.000 2.248 592 I HA -0.330 3.845 4.170 0.008 0.000 0.248 592 I C 1.882 177.829 176.117 -0.283 0.000 1.107 592 I CA 1.915 63.138 61.300 -0.129 0.000 1.373 592 I CB -0.173 37.788 38.000 -0.066 0.000 1.055 592 I HN 0.691 nan 8.210 nan 0.000 0.418 593 N N 0.490 119.001 118.700 -0.314 0.000 2.188 593 N HA -0.236 4.509 4.740 0.008 0.000 0.184 593 N C 1.613 176.987 175.510 -0.227 0.000 1.018 593 N CA 1.825 54.613 53.050 -0.438 0.000 0.858 593 N CB -0.902 37.456 38.487 -0.214 0.000 0.989 593 N HN 0.534 nan 8.380 nan 0.000 0.426 594 E N 0.645 120.784 120.200 -0.102 0.000 2.058 594 E HA -0.108 4.246 4.350 0.008 0.000 0.194 594 E C 2.095 178.759 176.600 0.107 0.000 0.997 594 E CA 1.370 57.787 56.400 0.027 0.000 0.801 594 E CB -0.098 29.633 29.700 0.052 0.000 0.746 594 E HN 0.118 nan 8.360 nan 0.000 0.450 595 V N 1.686 121.595 119.914 -0.008 0.000 2.252 595 V HA -0.310 3.814 4.120 0.008 0.000 0.249 595 V C 2.374 178.453 176.094 -0.025 0.000 1.056 595 V CA 1.793 64.081 62.300 -0.020 0.000 1.022 595 V CB -0.605 31.175 31.823 -0.071 0.000 0.641 595 V HN 0.276 nan 8.190 nan 0.000 0.445 596 L N -0.460 120.686 121.223 -0.129 0.000 2.013 596 L HA -0.258 4.087 4.340 0.008 0.000 0.212 596 L C 2.603 179.425 176.870 -0.080 0.000 1.073 596 L CA 2.003 56.758 54.840 -0.142 0.000 0.753 596 L CB -0.822 41.054 42.059 -0.306 0.000 0.890 596 L HN 0.399 nan 8.230 nan 0.000 0.432 597 E N -0.521 119.618 120.200 -0.102 0.000 2.070 597 E HA -0.267 4.088 4.350 0.008 0.000 0.197 597 E C 2.044 178.563 176.600 -0.134 0.000 1.004 597 E CA 1.835 58.156 56.400 -0.131 0.000 0.805 597 E CB -0.203 29.378 29.700 -0.199 0.000 0.744 597 E HN 0.605 nan 8.360 nan 0.000 0.451 598 H N -1.321 117.724 119.070 -0.042 0.000 2.524 598 H HA -0.043 4.517 4.556 0.007 0.000 0.282 598 H C 1.845 177.169 175.328 -0.006 0.000 1.016 598 H CA 1.275 57.309 56.048 -0.023 0.000 1.270 598 H CB 0.386 30.127 29.762 -0.035 0.000 1.394 598 H HN 0.161 nan 8.280 nan 0.000 0.568 599 V N -2.981 116.987 119.914 0.090 0.000 3.562 599 V HA 0.249 4.374 4.120 0.008 0.000 0.270 599 V C 0.424 176.594 176.094 0.126 0.000 1.418 599 V CA -0.214 62.128 62.300 0.070 0.000 1.033 599 V CB 0.043 31.878 31.823 0.020 0.000 0.820 599 V HN 0.026 nan 8.190 nan 0.000 0.441 600 L N 2.357 123.638 121.223 0.096 0.000 2.349 600 L HA 0.409 4.754 4.340 0.008 0.000 0.275 600 L C 0.579 177.533 176.870 0.139 0.000 1.115 600 L CA 0.038 54.946 54.840 0.113 0.000 0.820 600 L CB 1.009 43.089 42.059 0.035 0.000 1.135 600 L HN 0.341 nan 8.230 nan 0.000 0.445 601 E N 2.380 122.647 120.200 0.112 0.000 2.465 601 E HA -0.050 4.304 4.350 0.008 0.000 0.260 601 E C -0.717 175.807 176.600 -0.127 0.000 0.980 601 E CA -0.632 55.658 56.400 -0.183 0.000 0.927 601 E CB 0.593 29.982 29.700 -0.519 0.000 0.934 601 E HN 0.392 nan 8.360 nan 0.000 0.459 602 D N 2.511 122.833 120.400 -0.130 0.000 2.443 602 D HA 0.351 4.996 4.640 0.008 0.000 0.239 602 D C 0.292 176.539 176.300 -0.088 0.000 1.136 602 D CA 0.875 54.826 54.000 -0.081 0.000 0.879 602 D CB 1.303 42.064 40.800 -0.065 0.000 1.195 602 D HN 0.646 nan 8.370 nan 0.000 0.443 603 G N 0.488 109.255 108.800 -0.055 0.000 2.337 603 G HA2 -0.012 3.953 3.960 0.008 0.000 0.298 603 G HA3 -0.012 3.953 3.960 0.008 0.000 0.298 603 G C 0.388 175.271 174.900 -0.028 0.000 1.335 603 G CA -0.720 44.352 45.100 -0.046 0.000 0.875 603 G HN 0.283 nan 8.290 nan 0.000 0.579 604 K N -0.089 120.298 120.400 -0.021 0.000 2.063 604 K HA -0.118 4.207 4.320 0.008 0.000 0.208 604 K C 2.421 179.020 176.600 -0.002 0.000 1.048 604 K CA 1.654 57.935 56.287 -0.010 0.000 0.928 604 K CB -0.107 32.388 32.500 -0.009 0.000 0.713 604 K HN 0.420 nan 8.250 nan 0.000 0.442 605 K N 1.183 121.581 120.400 -0.003 0.000 2.009 605 K HA -0.189 4.136 4.320 0.008 0.000 0.210 605 K C 2.219 178.829 176.600 0.016 0.000 1.049 605 K CA 1.444 57.735 56.287 0.008 0.000 0.929 605 K CB -0.103 32.400 32.500 0.006 0.000 0.714 605 K HN 0.068 nan 8.250 nan 0.000 0.440 606 K N 0.899 121.302 120.400 0.005 0.000 2.044 606 K HA -0.209 4.115 4.320 0.008 0.000 0.210 606 K C 1.828 178.436 176.600 0.014 0.000 1.049 606 K CA 1.801 58.093 56.287 0.007 0.000 0.927 606 K CB -0.086 32.407 32.500 -0.012 0.000 0.713 606 K HN 0.074 nan 8.250 nan 0.000 0.443 607 N N 0.912 119.614 118.700 0.005 0.000 2.091 607 N HA -0.227 4.518 4.740 0.008 0.000 0.193 607 N C 1.827 177.352 175.510 0.025 0.000 1.021 607 N CA 1.955 55.010 53.050 0.008 0.000 0.862 607 N CB -0.324 38.163 38.487 0.001 0.000 1.018 607 N HN 0.400 nan 8.380 nan 0.000 0.429 608 R N 0.200 120.717 120.500 0.029 0.000 2.161 608 R HA 0.125 4.469 4.340 0.008 0.000 0.213 608 R C 1.958 178.298 176.300 0.065 0.000 1.055 608 R CA 0.503 56.626 56.100 0.038 0.000 0.996 608 R CB -0.754 29.562 30.300 0.026 0.000 0.901 608 R HN 0.108 nan 8.270 nan 0.000 0.456 609 L N 0.208 121.481 121.223 0.084 0.000 2.046 609 L HA -0.003 4.342 4.340 0.008 0.000 0.208 609 L C 1.811 178.821 176.870 0.234 0.000 1.077 609 L CA 1.708 56.639 54.840 0.152 0.000 0.747 609 L CB -0.277 41.870 42.059 0.146 0.000 0.896 609 L HN 0.249 nan 8.230 nan 0.000 0.432 610 M N -0.758 118.928 119.600 0.143 0.000 2.229 610 M HA -0.099 4.386 4.480 0.008 0.000 0.264 610 M C 2.381 178.761 176.300 0.133 0.000 1.063 610 M CA 1.650 57.027 55.300 0.129 0.000 1.114 610 M CB -1.575 31.048 32.600 0.038 0.000 1.387 610 M HN 0.464 nan 8.290 nan 0.000 0.420 611 S N 0.018 115.775 115.700 0.095 0.000 2.428 611 S HA -0.074 4.401 4.470 0.008 0.000 0.230 611 S C 1.763 176.411 174.600 0.080 0.000 1.014 611 S CA 0.753 58.997 58.200 0.072 0.000 0.957 611 S CB -0.325 62.902 63.200 0.045 0.000 0.784 611 S HN 0.504 nan 8.310 nan 0.000 0.499 612 K N 0.489 120.945 120.400 0.093 0.000 2.228 612 K HA 0.130 4.454 4.320 0.008 0.000 0.202 612 K C 0.034 176.647 176.600 0.021 0.000 1.051 612 K CA 0.597 56.907 56.287 0.038 0.000 0.960 612 K CB -0.182 32.318 32.500 -0.002 0.000 0.743 612 K HN 0.292 nan 8.250 nan 0.000 0.458 613 F N 2.777 122.751 119.950 0.040 0.000 2.733 613 F HA 0.062 4.592 4.527 0.005 0.000 0.344 613 F C 0.778 176.525 175.800 -0.088 0.000 1.179 613 F CA -0.211 57.762 58.000 -0.045 0.000 1.316 613 F CB -0.094 38.855 39.000 -0.085 0.000 1.577 613 F HN -0.107 nan 8.300 nan 0.000 0.591 614 K N 0.000 120.454 120.400 0.090 0.000 2.780 614 K HA 0.000 4.324 4.320 0.008 0.000 0.191 614 K CA 0.000 56.331 56.287 0.073 0.000 0.838 614 K CB 0.000 32.541 32.500 0.069 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543