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 2kuf_1_A DATA FIRST_RESID 491 DATA SEQUENCE GPATKDIPDV AGQTVDVAQK NLNVYGFTKF SQASVDSPRP AGEVTGTNPP DATA SEQUENCE AGTTVPVDSV IELQVSKGNQ FVMPDLSGMF WVDAEPRLRA LGWTGMLDKG DATA SEQUENCE ADVDAGGSQH NRVVYQNPPA GTGVNRDGII TLRFGQ 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 491 G HA2 0.000 nan 3.960 nan 0.000 0.244 491 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 491 G C 0.000 174.903 174.900 0.005 0.000 0.946 491 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 492 P HA 0.193 4.622 4.420 0.015 0.000 0.275 492 P C -1.100 176.214 177.300 0.022 0.000 1.227 492 P CA -0.291 62.820 63.100 0.018 0.000 0.781 492 P CB 0.999 32.715 31.700 0.026 0.000 0.906 493 A N 1.606 124.438 122.820 0.021 0.000 2.430 493 A HA 0.136 4.471 4.320 0.025 0.000 0.243 493 A C -0.970 176.632 177.584 0.029 0.000 1.254 493 A CA 0.540 52.591 52.037 0.023 0.000 0.914 493 A CB 0.365 19.375 19.000 0.016 0.000 0.998 493 A HN 0.418 8.579 8.150 0.018 0.000 0.515 494 T N -5.405 109.168 114.554 0.032 0.000 2.900 494 T HA 0.856 5.449 4.350 0.036 -0.221 0.295 494 T C -1.164 173.561 174.700 0.042 0.000 1.044 494 T CA -1.945 60.175 62.100 0.034 0.000 0.995 494 T CB 3.074 71.956 68.868 0.025 0.000 1.072 494 T HN -0.686 7.503 8.240 0.030 0.070 0.473 495 K N 1.274 121.702 120.400 0.046 0.000 2.523 495 K HA 0.343 4.693 4.320 0.050 0.000 0.257 495 K C -2.263 174.360 176.600 0.039 0.000 0.932 495 K CA -1.614 54.706 56.287 0.053 0.000 0.812 495 K CB 3.957 36.507 32.500 0.083 0.000 1.326 495 K HN 0.918 9.193 8.250 0.043 0.000 0.433 496 D N 2.919 123.334 120.400 0.025 0.000 2.256 496 D HA 0.301 5.081 4.640 0.012 -0.133 0.250 496 D C 0.207 176.507 176.300 0.000 0.000 1.093 496 D CA -0.508 53.496 54.000 0.008 0.000 0.882 496 D CB 1.188 41.983 40.800 -0.008 0.000 1.185 496 D HN 0.051 8.436 8.370 0.026 0.000 0.437 497 I N -4.768 115.802 120.570 -0.000 0.000 2.395 497 I HA 0.515 4.691 4.170 0.010 0.000 0.289 497 I C -2.305 173.787 176.117 -0.041 0.000 1.023 497 I CA -2.518 58.780 61.300 -0.003 0.000 1.350 497 I CB 0.079 38.089 38.000 0.017 0.000 1.409 497 I HN 0.384 8.595 8.210 0.003 0.000 0.507 498 P HA 0.207 4.560 4.420 -0.112 0.000 0.279 498 P C -1.739 175.527 177.300 -0.056 0.000 1.252 498 P CA -1.224 61.810 63.100 -0.111 0.000 0.811 498 P CB 1.108 32.666 31.700 -0.236 0.000 1.035 499 D N -0.075 120.294 120.400 -0.052 0.000 2.295 499 D HA -0.118 4.509 4.640 -0.022 0.000 0.248 499 D C -0.249 176.036 176.300 -0.025 0.000 1.154 499 D CA -0.373 53.609 54.000 -0.030 0.000 0.857 499 D CB 0.551 41.336 40.800 -0.025 0.000 1.117 499 D HN 0.055 8.386 8.370 -0.066 0.000 0.468 500 V N -1.513 118.390 119.914 -0.018 0.000 2.370 500 V HA 0.189 4.302 4.120 -0.011 0.000 0.279 500 V C -1.481 174.601 176.094 -0.021 0.000 1.280 500 V CA -1.551 60.739 62.300 -0.016 0.000 1.392 500 V CB -0.661 31.152 31.823 -0.018 0.000 1.464 500 V HN 0.036 8.216 8.190 -0.017 0.000 0.525 501 A N 1.380 124.189 122.820 -0.017 0.000 2.273 501 A HA 0.379 4.858 4.320 -0.017 -0.169 0.320 501 A C -0.543 177.033 177.584 -0.014 0.000 1.358 501 A CA -0.923 51.104 52.037 -0.016 0.000 0.910 501 A CB 0.604 19.597 19.000 -0.013 0.000 1.159 501 A HN -0.464 7.586 8.150 -0.017 0.090 0.526 502 G N 2.243 111.034 108.800 -0.015 0.000 3.465 502 G HA2 -0.178 3.775 3.960 -0.012 0.000 0.219 502 G HA3 -0.178 3.775 3.960 -0.012 0.000 0.219 502 G C -1.368 173.523 174.900 -0.016 0.000 0.984 502 G CA 0.698 45.790 45.100 -0.014 0.000 0.864 502 G HN 0.198 8.477 8.290 -0.018 0.000 0.485 503 Q N 0.488 120.276 119.800 -0.020 0.000 2.633 503 Q HA 0.274 4.602 4.340 -0.020 0.000 0.208 503 Q C -1.293 174.689 176.000 -0.029 0.000 1.010 503 Q CA -1.952 53.836 55.803 -0.024 0.000 0.982 503 Q CB 0.817 29.539 28.738 -0.026 0.000 1.334 503 Q HN -0.334 7.923 8.270 -0.021 0.000 0.508 504 T N -0.482 114.052 114.554 -0.034 0.000 2.860 504 T HA -0.060 4.411 4.350 -0.029 -0.138 0.299 504 T C 1.298 175.967 174.700 -0.052 0.000 1.045 504 T CA 0.849 62.927 62.100 -0.036 0.000 1.071 504 T CB 0.773 69.620 68.868 -0.035 0.000 0.985 504 T HN -0.027 8.193 8.240 -0.033 0.000 0.537 505 V N 3.335 123.219 119.914 -0.050 0.000 2.343 505 V HA -0.421 3.655 4.120 -0.073 0.000 0.247 505 V C 0.507 176.533 176.094 -0.113 0.000 1.051 505 V CA 3.740 65.999 62.300 -0.068 0.000 1.036 505 V CB 0.298 32.096 31.823 -0.043 0.000 0.654 505 V HN 0.594 8.762 8.190 -0.036 0.000 0.451 506 D N -0.848 119.498 120.400 -0.091 0.000 2.123 506 D HA -0.308 4.248 4.640 -0.141 0.000 0.196 506 D C 1.842 178.055 176.300 -0.146 0.000 0.992 506 D CA 3.652 57.584 54.000 -0.113 0.000 0.833 506 D CB -0.491 40.272 40.800 -0.061 0.000 0.954 506 D HN 0.388 8.721 8.370 -0.062 0.000 0.455 507 V N -0.068 119.782 119.914 -0.107 0.000 2.427 507 V HA -0.372 3.685 4.120 -0.106 0.000 0.248 507 V C 1.605 177.624 176.094 -0.126 0.000 1.051 507 V CA 4.178 66.417 62.300 -0.102 0.000 1.048 507 V CB -0.404 31.380 31.823 -0.066 0.000 0.666 507 V HN -0.447 7.615 8.190 -0.084 0.078 0.456 508 A N -0.453 122.292 122.820 -0.126 0.000 1.877 508 A HA -0.356 3.915 4.320 -0.081 0.000 0.216 508 A C 2.199 179.654 177.584 -0.215 0.000 1.186 508 A CA 3.526 55.488 52.037 -0.124 0.000 0.620 508 A CB -0.826 18.116 19.000 -0.098 0.000 0.822 508 A HN 0.496 8.399 8.150 -0.110 0.181 0.443 509 Q N -2.420 117.161 119.800 -0.365 0.000 2.084 509 Q HA -0.457 3.479 4.340 -0.674 0.000 0.202 509 Q C 2.850 178.435 176.000 -0.692 0.000 0.978 509 Q CA 3.286 58.627 55.803 -0.770 0.000 0.844 509 Q CB -0.079 27.914 28.738 -1.241 0.000 0.898 509 Q HN 0.368 8.345 8.270 -0.308 0.109 0.426 510 K N -0.643 119.505 120.400 -0.420 0.000 2.057 510 K HA -0.292 3.889 4.320 -0.233 0.000 0.206 510 K C 2.627 179.090 176.600 -0.227 0.000 1.050 510 K CA 2.278 58.410 56.287 -0.257 0.000 0.935 510 K CB -0.597 31.804 32.500 -0.165 0.000 0.715 510 K HN 0.071 8.108 8.250 -0.356 0.000 0.439 511 N N 0.003 118.589 118.700 -0.190 0.000 2.120 511 N HA -0.241 4.366 4.740 -0.223 0.000 0.188 511 N C 2.393 177.833 175.510 -0.116 0.000 1.024 511 N CA 2.834 55.791 53.050 -0.155 0.000 0.852 511 N CB -0.159 38.307 38.487 -0.036 0.000 1.003 511 N HN 0.074 8.160 8.380 -0.181 0.185 0.424 512 L N -2.852 118.343 121.223 -0.046 0.000 2.093 512 L HA -0.219 4.291 4.340 0.284 0.000 0.208 512 L C 1.451 178.311 176.870 -0.017 0.000 1.085 512 L CA 3.111 57.990 54.840 0.064 0.000 0.755 512 L CB -0.953 41.128 42.059 0.036 0.000 0.904 512 L HN 0.032 8.191 8.230 -0.118 0.000 0.435 513 N N -1.010 117.620 118.700 -0.117 0.000 2.149 513 N HA -0.342 4.411 4.740 -0.064 -0.051 0.188 513 N C 2.374 177.531 175.510 -0.589 0.000 1.019 513 N CA 2.891 55.830 53.050 -0.185 0.000 0.857 513 N CB 0.428 38.886 38.487 -0.048 0.000 0.997 513 N HN -0.437 7.848 8.380 -0.157 0.000 0.426 514 V N -0.646 118.949 119.914 -0.532 0.000 2.490 514 V HA -0.338 3.298 4.120 -0.806 0.000 0.250 514 V C 0.834 176.611 176.094 -0.528 0.000 1.061 514 V CA 3.259 65.162 62.300 -0.661 0.000 1.064 514 V CB -0.208 31.251 31.823 -0.608 0.000 0.670 514 V HN -0.294 7.547 8.190 -0.393 0.113 0.461 515 Y N -4.005 116.186 120.300 -0.183 0.000 2.457 515 Y HA 0.066 4.616 4.550 0.000 0.000 0.263 515 Y C -0.504 175.399 175.900 0.007 0.000 1.164 515 Y CA 0.598 58.669 58.100 -0.048 0.000 1.274 515 Y CB 0.287 38.729 38.460 -0.029 0.000 1.097 515 Y HN -0.857 7.148 8.280 -0.228 0.139 0.523 516 G N -2.829 106.011 108.800 0.066 0.000 2.714 516 G HA2 0.007 4.085 3.960 0.196 0.000 0.204 516 G HA3 0.007 4.104 3.960 0.118 -0.066 0.204 516 G C -0.741 174.321 174.900 0.270 0.000 1.197 516 G CA 0.082 45.274 45.100 0.154 0.000 0.642 516 G HN -0.628 7.345 8.290 -0.185 0.206 0.849 517 F N -1.971 118.036 119.950 0.095 0.000 2.988 517 F HA -0.444 4.167 4.527 0.091 -0.029 0.287 517 F C -0.583 175.254 175.800 0.063 0.000 0.781 517 F CA 0.255 58.300 58.000 0.074 0.000 1.221 517 F CB -1.907 37.118 39.000 0.043 0.000 1.392 517 F HN 0.040 8.050 8.300 -0.259 0.134 0.425 518 T N -5.450 109.215 114.554 0.185 0.000 2.753 518 T HA 0.387 5.050 4.350 0.111 -0.246 0.309 518 T C 0.385 175.121 174.700 0.060 0.000 1.043 518 T CA -0.976 61.201 62.100 0.128 0.000 0.964 518 T CB 1.526 70.474 68.868 0.134 0.000 1.206 518 T HN -0.627 7.670 8.240 0.164 0.042 0.528 519 K N 0.153 120.557 120.400 0.007 0.000 2.164 519 K HA 0.439 4.546 4.320 -0.354 0.000 0.258 519 K C -1.209 175.366 176.600 -0.041 0.000 0.951 519 K CA -1.365 54.833 56.287 -0.148 0.000 0.844 519 K CB 2.189 34.620 32.500 -0.114 0.000 1.099 519 K HN -0.013 8.261 8.250 0.041 0.000 0.435 520 F N -0.177 119.779 119.950 0.011 0.000 2.576 520 F HA 1.027 5.811 4.527 0.009 -0.252 0.313 520 F C -1.006 174.798 175.800 0.006 0.000 1.078 520 F CA -2.920 55.084 58.000 0.007 0.000 0.921 520 F CB 3.231 42.232 39.000 0.001 0.000 1.232 520 F HN 0.086 7.862 8.300 -0.874 0.000 0.459 521 S N -0.551 115.290 115.700 0.236 0.000 2.564 521 S HA 0.358 4.933 4.470 0.175 0.000 0.274 521 S C -2.135 172.544 174.600 0.132 0.000 1.124 521 S CA -1.228 57.063 58.200 0.152 0.000 0.869 521 S CB 3.342 66.584 63.200 0.069 0.000 1.105 521 S HN 0.928 9.371 8.310 0.222 0.000 0.472 522 Q N 0.323 120.184 119.800 0.101 0.000 2.377 522 Q HA 0.833 5.375 4.340 0.060 -0.166 0.271 522 Q C -1.358 174.669 176.000 0.045 0.000 1.077 522 Q CA -2.144 53.699 55.803 0.066 0.000 0.820 522 Q CB 3.826 32.600 28.738 0.060 0.000 1.347 522 Q HN 0.190 8.518 8.270 0.097 0.000 0.444 523 A N 2.310 125.150 122.820 0.033 0.000 2.398 523 A HA 0.367 4.702 4.320 0.025 0.000 0.301 523 A C -2.252 175.343 177.584 0.020 0.000 1.041 523 A CA -1.244 50.809 52.037 0.025 0.000 0.711 523 A CB 2.148 21.163 19.000 0.024 0.000 1.240 523 A HN 0.941 9.109 8.150 0.030 0.000 0.420 524 S N 3.893 119.604 115.700 0.018 0.000 2.457 524 S HA 0.906 5.548 4.470 0.014 -0.164 0.289 524 S C -0.260 174.349 174.600 0.015 0.000 1.163 524 S CA -1.600 56.610 58.200 0.016 0.000 1.078 524 S CB 1.046 64.256 63.200 0.016 0.000 0.987 524 S HN 0.168 8.489 8.310 0.018 0.000 0.482 525 V N 3.327 123.249 119.914 0.014 0.000 2.864 525 V HA 0.410 4.540 4.120 0.015 0.000 0.314 525 V C -2.226 173.877 176.094 0.014 0.000 1.073 525 V CA -3.197 59.112 62.300 0.014 0.000 0.956 525 V CB 3.870 35.700 31.823 0.012 0.000 1.023 525 V HN 0.919 9.010 8.190 0.012 0.106 0.435 526 D N 6.543 126.952 120.400 0.016 0.000 2.389 526 D HA 0.549 5.370 4.640 0.020 -0.169 0.247 526 D C -0.228 176.080 176.300 0.013 0.000 1.128 526 D CA 1.406 55.417 54.000 0.018 0.000 0.884 526 D CB 0.626 41.439 40.800 0.021 0.000 1.194 526 D HN 0.193 8.573 8.370 0.016 0.000 0.441 527 S N 3.351 119.058 115.700 0.011 0.000 2.615 527 S HA 0.334 4.809 4.470 0.007 0.000 0.269 527 S C -2.068 172.534 174.600 0.004 0.000 1.161 527 S CA -1.721 56.483 58.200 0.007 0.000 0.817 527 S CB 1.100 64.303 63.200 0.005 0.000 1.131 527 S HN 0.406 8.724 8.310 0.013 0.000 0.467 528 P HA -0.057 4.360 4.420 -0.004 0.000 0.233 528 P C -1.165 176.132 177.300 -0.005 0.000 1.167 528 P CA 0.525 63.623 63.100 -0.003 0.000 0.770 528 P CB 0.416 32.113 31.700 -0.004 0.000 0.837 529 R N -0.873 119.625 120.500 -0.003 0.000 2.590 529 R HA -0.008 4.327 4.340 -0.007 0.000 0.274 529 R C -1.679 174.618 176.300 -0.005 0.000 1.061 529 R CA -2.075 54.022 56.100 -0.005 0.000 1.081 529 R CB -1.131 29.166 30.300 -0.004 0.000 0.984 529 R HN -0.229 7.978 8.270 -0.001 0.062 0.448 530 P HA -0.005 4.411 4.420 -0.006 0.000 0.271 530 P C -1.036 176.263 177.300 -0.002 0.000 1.218 530 P CA -0.603 62.493 63.100 -0.006 0.000 0.780 530 P CB 0.652 32.346 31.700 -0.010 0.000 0.901 531 A N 1.719 124.541 122.820 0.003 0.000 2.526 531 A HA -0.174 4.440 4.320 0.007 -0.289 0.267 531 A C 0.785 178.371 177.584 0.002 0.000 1.095 531 A CA 0.749 52.790 52.037 0.007 0.000 0.775 531 A CB -0.343 18.666 19.000 0.015 0.000 1.036 531 A HN 0.454 8.607 8.150 0.005 0.000 0.510 532 G N 3.890 112.689 108.800 -0.001 0.000 2.624 532 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.190 532 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.190 532 G C -1.633 173.260 174.900 -0.012 0.000 1.008 532 G CA -0.066 45.031 45.100 -0.006 0.000 0.731 532 G HN 0.323 8.613 8.290 0.000 0.000 0.478 533 E N 2.679 122.873 120.200 -0.010 0.000 2.313 533 E HA 0.399 4.877 4.350 -0.018 -0.138 0.276 533 E C -1.909 174.683 176.600 -0.013 0.000 1.031 533 E CA -0.676 55.716 56.400 -0.013 0.000 0.857 533 E CB 2.275 31.968 29.700 -0.011 0.000 1.040 533 E HN -0.447 7.909 8.360 -0.007 0.000 0.408 534 V N 7.363 127.267 119.914 -0.018 0.000 2.370 534 V HA 0.466 4.716 4.120 -0.012 -0.137 0.279 534 V C -0.482 175.604 176.094 -0.014 0.000 1.029 534 V CA -2.361 59.929 62.300 -0.017 0.000 0.870 534 V CB 2.257 34.063 31.823 -0.028 0.000 0.984 534 V HN -0.036 8.142 8.190 -0.021 0.000 0.451 535 T N 5.951 120.500 114.554 -0.009 0.000 3.129 535 T HA 0.045 4.390 4.350 -0.008 0.000 0.251 535 T C 0.320 175.016 174.700 -0.007 0.000 1.117 535 T CA 0.264 62.360 62.100 -0.007 0.000 1.034 535 T CB 0.364 69.231 68.868 -0.003 0.000 0.968 535 T HN 0.235 8.472 8.240 -0.006 0.000 0.526 536 G N 1.281 110.076 108.800 -0.008 0.000 2.320 536 G HA2 -0.110 3.843 3.960 -0.011 0.000 0.274 536 G HA3 -0.110 3.846 3.960 -0.006 0.000 0.274 536 G C -2.498 172.401 174.900 -0.003 0.000 1.324 536 G CA -0.321 44.774 45.100 -0.007 0.000 0.957 536 G HN -0.850 7.388 8.290 -0.009 0.047 0.481 537 T N -1.351 113.204 114.554 0.000 0.000 2.932 537 T HA 0.761 5.332 4.350 0.012 -0.214 0.289 537 T C 0.030 174.736 174.700 0.009 0.000 1.039 537 T CA -2.814 59.291 62.100 0.008 0.000 1.024 537 T CB 3.062 71.936 68.868 0.010 0.000 1.090 537 T HN -0.019 8.220 8.240 -0.002 0.000 0.496 538 N N 1.916 120.625 118.700 0.014 0.000 2.058 538 N HA -0.100 4.646 4.740 0.010 0.000 0.191 538 N C -1.396 174.120 175.510 0.009 0.000 1.037 538 N CA 2.360 55.417 53.050 0.012 0.000 0.848 538 N CB -0.302 38.194 38.487 0.015 0.000 1.021 538 N HN -0.033 8.359 8.380 0.019 0.000 0.422 539 P HA 0.525 4.949 4.420 0.006 0.000 0.284 539 P C -2.277 175.025 177.300 0.003 0.000 1.253 539 P CA -1.990 61.115 63.100 0.008 0.000 0.800 539 P CB -0.732 30.975 31.700 0.011 0.000 0.961 540 P HA 0.034 4.450 4.420 -0.007 0.000 0.274 540 P C -0.797 176.496 177.300 -0.011 0.000 1.246 540 P CA -0.837 62.260 63.100 -0.006 0.000 0.795 540 P CB 0.763 32.459 31.700 -0.006 0.000 1.006 541 A N -0.653 122.156 122.820 -0.019 0.000 2.548 541 A HA -0.126 4.410 4.320 -0.032 -0.234 0.247 541 A C 1.174 178.741 177.584 -0.028 0.000 1.067 541 A CA 0.776 52.795 52.037 -0.030 0.000 0.757 541 A CB -0.378 18.597 19.000 -0.042 0.000 0.996 541 A HN 0.110 8.249 8.150 -0.019 0.000 0.504 542 G N 3.557 112.339 108.800 -0.030 0.000 2.201 542 G HA2 -0.299 3.643 3.960 -0.029 0.000 0.212 542 G HA3 -0.299 3.647 3.960 -0.022 0.000 0.212 542 G C -0.413 174.479 174.900 -0.012 0.000 0.994 542 G CA -0.315 44.771 45.100 -0.024 0.000 0.644 542 G HN 0.752 9.022 8.290 -0.034 0.000 0.508 543 T N 5.360 119.909 114.554 -0.008 0.000 2.779 543 T HA -0.092 4.258 4.350 -0.000 0.000 0.296 543 T C -0.773 173.930 174.700 0.005 0.000 0.938 543 T CA 1.500 63.600 62.100 0.000 0.000 1.119 543 T CB 0.085 68.955 68.868 0.003 0.000 0.891 543 T HN -0.419 7.746 8.240 -0.011 0.068 0.526 544 T N 8.238 122.796 114.554 0.007 0.000 2.761 544 T HA 0.028 4.553 4.350 0.015 -0.166 0.296 544 T C -0.652 174.058 174.700 0.017 0.000 0.934 544 T CA -0.511 61.597 62.100 0.013 0.000 1.091 544 T CB 0.124 68.999 68.868 0.012 0.000 0.896 544 T HN 0.326 8.569 8.240 0.005 0.000 0.515 545 V N 2.987 122.915 119.914 0.024 0.000 3.074 545 V HA 0.719 4.852 4.120 0.022 0.000 0.314 545 V C -2.765 173.348 176.094 0.032 0.000 1.117 545 V CA -4.472 57.844 62.300 0.027 0.000 1.014 545 V CB 2.408 34.250 31.823 0.032 0.000 1.057 545 V HN 0.795 8.896 8.190 0.028 0.106 0.438 546 P HA 0.113 4.744 4.420 0.029 -0.193 0.268 546 P C 0.697 178.022 177.300 0.042 0.000 1.204 546 P CA -0.408 62.711 63.100 0.031 0.000 0.768 546 P CB 0.235 31.949 31.700 0.024 0.000 0.842 547 V N 2.896 122.839 119.914 0.048 0.000 2.867 547 V HA -0.407 3.762 4.120 0.081 0.000 0.260 547 V C 0.010 176.141 176.094 0.062 0.000 1.099 547 V CA 2.834 65.174 62.300 0.068 0.000 1.122 547 V CB 0.263 32.130 31.823 0.074 0.000 0.708 547 V HN 0.728 8.799 8.190 0.042 0.145 0.490 548 D N -4.100 116.325 120.400 0.040 0.000 2.369 548 D HA 0.025 4.684 4.640 0.032 0.000 0.211 548 D C -0.702 175.610 176.300 0.020 0.000 1.077 548 D CA -0.411 53.606 54.000 0.028 0.000 0.842 548 D CB 0.597 41.407 40.800 0.017 0.000 0.947 548 D HN 0.229 8.566 8.370 0.035 0.053 0.509 549 S N -0.345 115.371 115.700 0.027 0.000 2.655 549 S HA 0.087 4.565 4.470 0.014 0.000 0.265 549 S C -0.873 173.742 174.600 0.026 0.000 1.240 549 S CA 0.005 58.219 58.200 0.023 0.000 0.986 549 S CB 1.669 64.885 63.200 0.026 0.000 0.985 549 S HN -0.059 8.084 8.310 0.036 0.188 0.562 550 V N 1.327 121.255 119.914 0.023 0.000 2.427 550 V HA 0.415 4.673 4.120 0.028 -0.121 0.286 550 V C -0.513 175.614 176.094 0.054 0.000 1.034 550 V CA -2.080 60.238 62.300 0.030 0.000 0.893 550 V CB 1.636 33.465 31.823 0.011 0.000 0.982 550 V HN 0.145 8.347 8.190 0.020 0.000 0.452 551 I N 7.910 128.534 120.570 0.089 0.000 2.392 551 I HA 0.183 4.393 4.170 0.066 0.000 0.295 551 I C -1.626 174.550 176.117 0.099 0.000 0.985 551 I CA -0.872 60.484 61.300 0.093 0.000 1.221 551 I CB 1.767 39.837 38.000 0.116 0.000 1.366 551 I HN 0.968 9.130 8.210 0.115 0.117 0.467 552 E N 7.181 127.421 120.200 0.067 0.000 2.109 552 E HA 0.608 5.231 4.350 0.076 -0.228 0.278 552 E C -1.226 175.401 176.600 0.046 0.000 0.954 552 E CA -2.557 53.878 56.400 0.058 0.000 0.779 552 E CB 0.621 30.345 29.700 0.041 0.000 1.093 552 E HN 0.320 8.711 8.360 0.052 0.000 0.401 553 L N 5.426 126.677 121.223 0.048 0.000 2.260 553 L HA 0.281 4.757 4.340 0.013 -0.128 0.289 553 L C -0.825 176.056 176.870 0.018 0.000 1.057 553 L CA -1.775 53.078 54.840 0.022 0.000 0.811 553 L CB -0.693 41.370 42.059 0.006 0.000 1.184 553 L HN 0.957 9.120 8.230 0.067 0.108 0.429 554 Q N 5.185 124.991 119.800 0.010 0.000 2.389 554 Q HA 0.349 4.892 4.340 0.013 -0.195 0.244 554 Q C -0.418 175.585 176.000 0.004 0.000 1.056 554 Q CA -1.324 54.484 55.803 0.009 0.000 0.908 554 Q CB -0.225 28.517 28.738 0.008 0.000 1.273 554 Q HN 0.865 9.033 8.270 0.007 0.106 0.471 555 V N 6.633 126.551 119.914 0.006 0.000 2.461 555 V HA -0.033 4.199 4.120 -0.003 -0.113 0.275 555 V C -0.615 175.482 176.094 0.005 0.000 1.047 555 V CA 0.434 62.736 62.300 0.003 0.000 0.955 555 V CB 0.390 32.216 31.823 0.006 0.000 0.988 555 V HN 1.059 9.145 8.190 0.011 0.110 0.471 556 S N 8.330 124.031 115.700 0.002 0.000 2.489 556 S HA 0.547 5.221 4.470 0.007 -0.199 0.277 556 S C -0.484 174.120 174.600 0.007 0.000 1.230 556 S CA 0.214 58.417 58.200 0.005 0.000 1.053 556 S CB 0.581 63.782 63.200 0.001 0.000 0.955 556 S HN 0.992 9.192 8.310 -0.001 0.108 0.488 557 K N 4.600 125.007 120.400 0.012 0.000 2.185 557 K HA 0.479 4.808 4.320 0.014 0.000 0.269 557 K C 0.266 176.876 176.600 0.016 0.000 0.987 557 K CA -1.261 55.036 56.287 0.016 0.000 0.865 557 K CB 0.989 33.503 32.500 0.023 0.000 1.090 557 K HN 0.727 8.874 8.250 0.013 0.110 0.450 558 G N 2.504 111.313 108.800 0.015 0.000 2.470 558 G HA2 -0.373 3.868 3.960 0.004 0.000 0.220 558 G HA3 -0.373 3.589 3.960 0.003 0.000 0.220 558 G C -0.370 174.540 174.900 0.016 0.000 1.121 558 G CA 1.325 46.430 45.100 0.009 0.000 0.766 558 G HN 0.837 9.204 8.290 0.015 -0.068 0.553 559 N N -4.089 114.632 118.700 0.036 0.000 2.965 559 N HA -0.329 4.452 4.740 0.068 0.000 0.232 559 N C -2.276 173.284 175.510 0.084 0.000 0.913 559 N CA 1.155 54.240 53.050 0.058 0.000 0.981 559 N CB -0.780 37.734 38.487 0.044 0.000 1.077 559 N HN 0.080 8.428 8.380 0.037 0.055 0.589 560 Q N -3.747 116.085 119.800 0.053 0.000 2.301 560 Q HA 0.518 4.957 4.340 -0.028 -0.116 0.267 560 Q C -0.894 175.153 176.000 0.080 0.000 1.035 560 Q CA -1.180 54.623 55.803 -0.001 0.000 0.856 560 Q CB 3.355 32.042 28.738 -0.085 0.000 1.337 560 Q HN -0.604 7.618 8.270 0.040 0.072 0.450 561 F N -2.010 117.919 119.950 -0.035 0.000 2.593 561 F HA 0.387 4.894 4.527 -0.033 0.000 0.320 561 F C -1.992 173.774 175.800 -0.056 0.000 1.060 561 F CA -2.496 55.480 58.000 -0.040 0.000 0.940 561 F CB 1.937 40.914 39.000 -0.038 0.000 1.268 561 F HN 0.635 8.648 8.300 -0.478 0.000 0.475 562 V N 4.514 124.479 119.914 0.085 0.000 2.446 562 V HA -0.218 3.978 4.120 -0.121 -0.148 0.276 562 V C -0.789 175.314 176.094 0.015 0.000 1.030 562 V CA 0.051 62.339 62.300 -0.019 0.000 1.033 562 V CB 0.372 32.200 31.823 0.009 0.000 0.993 562 V HN 0.404 8.697 8.190 0.171 0.000 0.477 563 M N 11.447 130.950 119.600 -0.161 0.000 2.188 563 M HA 0.318 4.822 4.480 0.040 0.000 0.354 563 M C -1.627 174.639 176.300 -0.057 0.000 1.342 563 M CA -1.546 53.681 55.300 -0.123 0.000 1.117 563 M CB 1.052 33.482 32.600 -0.284 0.000 1.670 563 M HN 0.493 8.641 8.290 -0.237 0.000 0.466 564 P HA 0.028 4.434 4.420 -0.024 0.000 0.273 564 P C -1.726 175.534 177.300 -0.066 0.000 1.250 564 P CA -0.721 62.361 63.100 -0.029 0.000 0.793 564 P CB 0.165 31.857 31.700 -0.013 0.000 1.011 565 D N -1.174 119.190 120.400 -0.059 0.000 2.308 565 D HA -0.093 4.495 4.640 -0.088 0.000 0.251 565 D C -0.818 175.438 176.300 -0.072 0.000 1.127 565 D CA 0.320 54.278 54.000 -0.070 0.000 0.876 565 D CB 0.801 41.567 40.800 -0.057 0.000 1.176 565 D HN 0.104 8.447 8.370 -0.045 0.000 0.446 566 L N -3.874 117.295 121.223 -0.090 0.000 3.693 566 L HA 0.269 4.567 4.340 -0.070 0.000 0.357 566 L C -1.759 175.051 176.870 -0.100 0.000 1.330 566 L CA -0.993 53.794 54.840 -0.090 0.000 1.046 566 L CB -0.509 41.488 42.059 -0.103 0.000 1.407 566 L HN -0.212 7.957 8.230 -0.102 0.000 0.614 567 S N 0.828 116.468 115.700 -0.098 0.000 2.580 567 S HA 0.127 4.610 4.470 -0.106 -0.077 0.274 567 S C 0.996 175.543 174.600 -0.089 0.000 1.329 567 S CA 0.206 58.347 58.200 -0.098 0.000 1.036 567 S CB 0.966 64.107 63.200 -0.099 0.000 0.919 567 S HN -0.638 7.617 8.310 -0.092 0.000 0.515 568 G N 6.282 115.030 108.800 -0.088 0.000 2.473 568 G HA2 -0.277 3.873 3.960 -0.102 0.000 0.289 568 G HA3 -0.277 3.621 3.960 -0.104 0.000 0.289 568 G C -2.298 172.495 174.900 -0.178 0.000 1.084 568 G CA 0.141 45.173 45.100 -0.114 0.000 1.215 568 G HN 0.557 8.802 8.290 -0.075 0.000 0.527 569 M N -4.016 115.468 119.600 -0.194 0.000 2.755 569 M HA 0.379 4.647 4.480 -0.352 0.000 0.273 569 M C -2.330 173.840 176.300 -0.217 0.000 1.278 569 M CA -1.891 53.275 55.300 -0.224 0.000 0.819 569 M CB 3.544 36.106 32.600 -0.063 0.000 1.694 569 M HN -0.862 7.346 8.290 -0.138 0.000 0.460 570 F N -3.654 116.363 119.950 0.113 0.000 2.411 570 F HA 0.527 5.401 4.527 0.299 -0.167 0.324 570 F C 1.447 177.354 175.800 0.178 0.000 1.086 570 F CA -0.866 57.260 58.000 0.211 0.000 1.028 570 F CB 1.931 41.056 39.000 0.210 0.000 1.284 570 F HN 0.093 8.562 8.300 0.281 0.000 0.501 571 W N 2.410 123.871 121.300 0.268 0.000 2.402 571 W HA -0.253 4.371 4.660 -0.059 0.000 0.286 571 W C 0.423 177.008 176.519 0.110 0.000 1.221 571 W CA 4.011 61.394 57.345 0.063 0.000 1.257 571 W CB 0.664 30.142 29.460 0.030 0.000 1.120 571 W HN 0.767 9.397 8.180 0.749 0.000 0.551 572 V N -7.479 112.680 119.914 0.409 0.000 3.217 572 V HA -0.233 4.052 4.120 0.274 0.000 0.264 572 V C -0.213 175.981 176.094 0.166 0.000 1.135 572 V CA 1.335 63.789 62.300 0.257 0.000 1.142 572 V CB -1.035 30.894 31.823 0.177 0.000 0.754 572 V HN -0.344 8.110 8.190 0.482 0.025 0.484 573 D N 0.954 121.477 120.400 0.205 0.000 2.324 573 D HA -0.011 4.701 4.640 0.120 0.000 0.212 573 D C 1.284 177.617 176.300 0.056 0.000 0.984 573 D CA 1.611 55.704 54.000 0.155 0.000 0.885 573 D CB 0.945 41.905 40.800 0.265 0.000 0.996 573 D HN -0.726 7.641 8.370 0.297 0.182 0.505 574 A N 1.076 123.892 122.820 -0.006 0.000 1.865 574 A HA -0.267 3.999 4.320 -0.090 0.000 0.217 574 A C 1.936 179.443 177.584 -0.128 0.000 1.191 574 A CA 3.060 55.017 52.037 -0.133 0.000 0.623 574 A CB -0.563 18.230 19.000 -0.345 0.000 0.826 574 A HN 0.173 8.161 8.150 0.044 0.188 0.444 575 E N -2.902 117.204 120.200 -0.156 0.000 2.049 575 E HA -0.316 3.952 4.350 -0.137 0.000 0.198 575 E C -0.512 176.077 176.600 -0.018 0.000 1.007 575 E CA 4.904 61.249 56.400 -0.092 0.000 0.809 575 E CB -2.148 27.539 29.700 -0.022 0.000 0.749 575 E HN -0.231 8.025 8.360 -0.173 0.000 0.450 576 P HA -0.119 4.312 4.420 0.018 0.000 0.216 576 P C 1.761 179.071 177.300 0.017 0.000 1.150 576 P CA 2.544 65.655 63.100 0.017 0.000 0.837 576 P CB -0.590 31.125 31.700 0.026 0.000 0.786 577 R N -2.145 118.362 120.500 0.011 0.000 2.092 577 R HA -0.201 4.145 4.340 0.011 0.000 0.231 577 R C 2.714 179.035 176.300 0.035 0.000 1.119 577 R CA 2.318 58.424 56.100 0.011 0.000 0.970 577 R CB -0.854 29.441 30.300 -0.009 0.000 0.864 577 R HN -0.558 7.631 8.270 0.005 0.084 0.440 578 L N -1.302 119.959 121.223 0.064 0.000 2.027 578 L HA -0.330 4.153 4.340 0.238 0.000 0.206 578 L C 2.101 179.057 176.870 0.142 0.000 1.074 578 L CA 3.272 58.222 54.840 0.183 0.000 0.745 578 L CB -0.928 41.273 42.059 0.237 0.000 0.898 578 L HN 0.435 8.570 8.230 0.028 0.112 0.433 579 R N -2.000 118.539 120.500 0.066 0.000 2.115 579 R HA -0.289 4.079 4.340 0.048 0.000 0.230 579 R C 2.667 178.989 176.300 0.036 0.000 1.111 579 R CA 2.828 58.952 56.100 0.041 0.000 0.976 579 R CB -0.744 29.565 30.300 0.016 0.000 0.870 579 R HN -0.147 8.149 8.270 0.043 0.000 0.445 580 A N 0.107 122.945 122.820 0.031 0.000 1.969 580 A HA -0.164 4.163 4.320 0.012 0.000 0.218 580 A C 1.563 179.157 177.584 0.017 0.000 1.169 580 A CA 2.343 54.391 52.037 0.018 0.000 0.635 580 A CB -0.381 18.626 19.000 0.012 0.000 0.810 580 A HN -0.043 8.126 8.150 0.032 0.000 0.445 581 L N -4.113 117.131 121.223 0.034 0.000 2.554 581 L HA 0.016 4.356 4.340 -0.000 0.000 0.226 581 L C 0.298 177.194 176.870 0.044 0.000 1.137 581 L CA -0.329 54.528 54.840 0.028 0.000 0.863 581 L CB 0.206 42.286 42.059 0.034 0.000 0.985 581 L HN -0.406 7.760 8.230 0.051 0.095 0.451 582 G N -1.788 107.052 108.800 0.067 0.000 2.295 582 G HA2 -0.354 3.700 3.960 0.050 0.000 0.287 582 G HA3 -0.354 3.619 3.960 0.022 0.000 0.287 582 G C -0.280 174.705 174.900 0.141 0.000 1.055 582 G CA 0.414 45.552 45.100 0.063 0.000 0.922 582 G HN -0.947 7.170 8.290 0.065 0.212 0.503 583 W N 0.446 121.729 121.300 -0.029 0.000 2.304 583 W HA 0.022 4.689 4.660 0.012 0.000 0.313 583 W C -0.477 176.037 176.519 -0.007 0.000 1.323 583 W CA -1.154 56.188 57.345 -0.005 0.000 1.223 583 W CB 0.207 29.665 29.460 -0.003 0.000 1.237 583 W HN -0.127 8.226 8.180 0.288 0.000 0.535 584 T N 3.726 118.332 114.554 0.087 0.000 3.037 584 T HA -0.012 4.262 4.350 -0.126 0.000 0.252 584 T C 0.439 174.969 174.700 -0.283 0.000 1.073 584 T CA -0.551 61.492 62.100 -0.095 0.000 1.091 584 T CB 0.977 69.857 68.868 0.020 0.000 0.935 584 T HN -0.097 8.364 8.240 0.368 0.000 0.488 585 G N 1.171 109.731 108.800 -0.401 0.000 2.553 585 G HA2 -0.026 3.858 3.960 -0.128 0.000 0.278 585 G HA3 -0.026 4.247 3.960 0.145 -0.226 0.278 585 G C -1.631 172.830 174.900 -0.732 0.000 1.349 585 G CA -1.024 43.899 45.100 -0.294 0.000 1.037 585 G HN -0.573 7.573 8.290 -0.240 0.000 0.508 586 M N -0.493 118.901 119.600 -0.343 0.000 2.363 586 M HA 0.150 4.344 4.480 -0.476 0.000 0.343 586 M C -1.259 174.932 176.300 -0.183 0.000 1.165 586 M CA -0.613 54.494 55.300 -0.323 0.000 1.046 586 M CB 2.309 34.849 32.600 -0.099 0.000 1.648 586 M HN -0.122 8.124 8.290 -0.074 0.000 0.452 587 L N 6.307 127.402 121.223 -0.214 0.000 2.283 587 L HA 0.115 4.709 4.340 0.423 0.000 0.287 587 L C -1.236 175.730 176.870 0.159 0.000 1.073 587 L CA -0.365 54.532 54.840 0.096 0.000 0.822 587 L CB 0.410 42.411 42.059 -0.097 0.000 1.186 587 L HN 0.214 8.259 8.230 -0.308 0.000 0.436 588 D N 8.731 129.243 120.400 0.187 0.000 2.428 588 D HA 0.104 4.844 4.640 0.166 0.000 0.221 588 D C -1.733 174.683 176.300 0.194 0.000 1.123 588 D CA -0.648 53.454 54.000 0.169 0.000 0.869 588 D CB 1.256 42.137 40.800 0.134 0.000 1.032 588 D HN 0.011 8.514 8.370 0.222 0.000 0.506 589 K N 7.638 128.185 120.400 0.244 0.000 2.276 589 K HA 0.160 4.803 4.320 0.288 -0.149 0.285 589 K C -0.262 176.470 176.600 0.220 0.000 1.062 589 K CA -0.756 55.703 56.287 0.286 0.000 0.918 589 K CB 0.477 33.209 32.500 0.386 0.000 1.055 589 K HN -0.090 8.313 8.250 0.256 0.000 0.477 590 G N 5.731 114.660 108.800 0.214 0.000 2.620 590 G HA2 -0.077 3.962 3.960 0.132 0.000 0.200 590 G HA3 -0.077 3.975 3.960 0.154 0.000 0.200 590 G C -1.877 173.114 174.900 0.152 0.000 1.710 590 G CA 0.293 45.490 45.100 0.161 0.000 0.919 590 G HN 0.572 9.006 8.290 0.241 0.000 0.455 591 A N 0.467 123.373 122.820 0.143 0.000 2.320 591 A HA 0.309 4.678 4.320 0.082 0.000 0.334 591 A C -1.961 175.689 177.584 0.110 0.000 1.147 591 A CA -1.359 50.738 52.037 0.099 0.000 0.820 591 A CB 1.916 20.950 19.000 0.057 0.000 1.218 591 A HN -0.317 7.924 8.150 0.150 0.000 0.482 592 D N -1.617 118.797 120.400 0.024 0.000 2.198 592 D HA 0.596 5.364 4.640 -0.078 -0.175 0.247 592 D C -0.604 175.644 176.300 -0.086 0.000 1.010 592 D CA -1.478 52.462 54.000 -0.099 0.000 0.880 592 D CB 2.271 42.913 40.800 -0.263 0.000 1.209 592 D HN -0.111 8.265 8.370 0.010 0.000 0.451 593 V N 0.607 120.458 119.914 -0.105 0.000 2.472 593 V HA 0.197 4.291 4.120 -0.043 0.000 0.290 593 V C -0.803 175.245 176.094 -0.077 0.000 1.037 593 V CA -1.397 60.867 62.300 -0.060 0.000 0.908 593 V CB 2.654 34.465 31.823 -0.020 0.000 0.985 593 V HN 0.749 8.728 8.190 -0.164 0.113 0.454 594 D N 5.474 125.843 120.400 -0.053 0.000 2.371 594 D HA -0.111 4.625 4.640 -0.065 -0.135 0.256 594 D C -0.948 175.332 176.300 -0.033 0.000 1.193 594 D CA 0.908 54.879 54.000 -0.048 0.000 0.881 594 D CB 0.271 41.049 40.800 -0.036 0.000 1.143 594 D HN 0.229 8.575 8.370 -0.041 0.000 0.473 595 A N 3.423 126.223 122.820 -0.033 0.000 1.554 595 A HA 0.049 4.365 4.320 -0.007 0.000 0.198 595 A C -1.389 176.188 177.584 -0.012 0.000 1.649 595 A CA 0.186 52.216 52.037 -0.012 0.000 1.362 595 A CB 0.979 19.983 19.000 0.005 0.000 1.254 595 A HN 0.187 8.310 8.150 -0.045 0.000 0.492 596 G N -1.464 107.327 108.800 -0.014 0.000 2.617 596 G HA2 -0.165 3.782 3.960 -0.020 0.000 0.686 596 G HA3 -0.165 3.784 3.960 -0.018 0.000 0.686 596 G C 0.973 175.880 174.900 0.011 0.000 1.214 596 G CA -0.608 44.485 45.100 -0.012 0.000 0.796 596 G HN -0.685 7.766 8.290 -0.023 -0.175 0.654 597 G N -0.992 107.815 108.800 0.011 0.000 2.450 597 G HA2 -0.388 3.633 3.960 0.102 0.000 0.220 597 G HA3 -0.388 3.576 3.960 0.008 0.000 0.220 597 G C 0.860 175.727 174.900 -0.054 0.000 1.130 597 G CA 1.992 47.107 45.100 0.025 0.000 0.760 597 G HN 0.669 8.957 8.290 -0.002 0.000 0.557 598 S N -2.131 113.518 115.700 -0.085 0.000 2.428 598 S HA -0.249 4.108 4.470 -0.189 0.000 0.230 598 S C 1.031 175.499 174.600 -0.220 0.000 1.014 598 S CA 1.900 60.010 58.200 -0.151 0.000 0.957 598 S CB -0.554 62.596 63.200 -0.083 0.000 0.784 598 S HN -0.113 8.139 8.310 -0.053 0.026 0.499 599 Q N -1.190 118.543 119.800 -0.111 0.000 2.319 599 Q HA 0.090 4.402 4.340 -0.046 0.000 0.202 599 Q C -1.139 174.903 176.000 0.071 0.000 0.896 599 Q CA -0.521 55.260 55.803 -0.037 0.000 0.942 599 Q CB 0.747 29.490 28.738 0.009 0.000 1.083 599 Q HN -0.634 7.436 8.270 -0.058 0.165 0.510 600 H N -2.944 116.228 119.070 0.170 0.000 3.650 600 H HA -0.288 4.657 4.556 0.498 -0.090 0.336 600 H C -1.032 174.438 175.328 0.236 0.000 0.954 600 H CA -0.073 56.164 56.048 0.316 0.000 1.020 600 H CB -1.868 28.054 29.762 0.266 0.000 1.472 600 H HN -0.560 7.447 8.280 -0.094 0.218 0.357 601 N N 3.941 122.917 118.700 0.461 0.000 2.739 601 N HA -0.002 4.837 4.740 0.166 0.000 0.266 601 N C -1.023 174.665 175.510 0.297 0.000 1.168 601 N CA 0.502 53.736 53.050 0.308 0.000 1.055 601 N CB -1.009 37.637 38.487 0.264 0.000 1.393 601 N HN 0.333 9.062 8.380 0.581 0.000 0.514 602 R N 0.728 121.266 120.500 0.063 0.000 2.758 602 R HA 0.522 4.850 4.340 -0.187 -0.100 0.265 602 R C 0.045 176.420 176.300 0.126 0.000 1.016 602 R CA -1.833 54.206 56.100 -0.102 0.000 1.040 602 R CB 3.325 33.427 30.300 -0.331 0.000 1.152 602 R HN -0.302 7.987 8.270 0.075 0.026 0.503 603 V N 2.059 122.041 119.914 0.114 0.000 2.599 603 V HA -0.334 4.104 4.120 0.317 -0.128 0.300 603 V C -0.269 175.878 176.094 0.088 0.000 1.034 603 V CA 2.666 65.061 62.300 0.157 0.000 1.115 603 V CB -0.215 31.636 31.823 0.047 0.000 0.934 603 V HN 0.608 8.699 8.190 0.017 0.109 0.485 604 V N 8.383 128.380 119.914 0.138 0.000 2.908 604 V HA 0.035 4.198 4.120 0.070 0.000 0.240 604 V C -0.671 175.523 176.094 0.166 0.000 1.117 604 V CA 1.285 63.656 62.300 0.119 0.000 1.133 604 V CB 1.130 33.027 31.823 0.122 0.000 0.857 604 V HN 0.368 8.678 8.190 0.199 0.000 0.478 605 Y N 0.792 121.117 120.300 0.041 0.000 2.504 605 Y HA 0.230 4.784 4.550 0.008 0.000 0.344 605 Y C -2.768 173.150 175.900 0.030 0.000 1.023 605 Y CA -0.938 57.177 58.100 0.025 0.000 1.020 605 Y CB 3.476 41.953 38.460 0.027 0.000 1.282 605 Y HN -0.749 7.680 8.280 0.248 0.000 0.454 606 Q N 4.514 124.040 119.800 -0.457 0.000 2.359 606 Q HA 0.295 4.686 4.340 -0.075 -0.096 0.274 606 Q C -1.629 174.054 176.000 -0.529 0.000 1.074 606 Q CA -1.685 53.937 55.803 -0.302 0.000 0.810 606 Q CB 3.375 31.991 28.738 -0.202 0.000 1.342 606 Q HN 0.052 7.826 8.270 -0.826 0.000 0.427 607 N N 2.923 121.492 118.700 -0.218 0.000 2.080 607 N HA -0.017 4.593 4.740 -0.216 0.000 0.189 607 N C -1.216 174.184 175.510 -0.183 0.000 1.036 607 N CA 2.696 55.657 53.050 -0.148 0.000 0.846 607 N CB -0.800 37.700 38.487 0.022 0.000 1.015 607 N HN 0.469 8.803 8.380 -0.075 0.000 0.423 608 P HA 0.375 4.706 4.420 -0.149 0.000 0.291 608 P C -2.534 174.643 177.300 -0.206 0.000 1.378 608 P CA -2.366 60.632 63.100 -0.170 0.000 0.853 608 P CB -0.619 30.983 31.700 -0.164 0.000 1.002 609 P HA -0.043 4.252 4.420 -0.209 0.000 0.274 609 P C -0.870 176.328 177.300 -0.170 0.000 1.246 609 P CA -1.111 61.875 63.100 -0.189 0.000 0.795 609 P CB 0.702 32.305 31.700 -0.162 0.000 1.006 610 A N -0.111 122.617 122.820 -0.154 0.000 2.477 610 A HA -0.316 3.909 4.320 -0.158 0.000 0.246 610 A C 0.922 178.440 177.584 -0.110 0.000 1.078 610 A CA 1.229 53.185 52.037 -0.136 0.000 0.770 610 A CB -0.100 18.830 19.000 -0.116 0.000 1.011 610 A HN 0.060 8.120 8.150 -0.150 0.000 0.494 611 G N 4.291 113.030 108.800 -0.102 0.000 2.194 611 G HA2 -0.319 3.603 3.960 -0.064 0.000 0.236 611 G HA3 -0.319 3.599 3.960 -0.071 0.000 0.236 611 G C -0.664 174.182 174.900 -0.090 0.000 0.987 611 G CA 0.005 45.057 45.100 -0.080 0.000 0.635 611 G HN 0.861 8.976 8.290 -0.109 0.110 0.520 612 T N 3.939 118.420 114.554 -0.122 0.000 2.929 612 T HA 0.170 4.460 4.350 -0.101 0.000 0.284 612 T C -0.515 174.080 174.700 -0.176 0.000 1.014 612 T CA -0.536 61.487 62.100 -0.129 0.000 1.051 612 T CB 1.695 70.484 68.868 -0.131 0.000 1.028 612 T HN -0.585 7.487 8.240 -0.139 0.084 0.485 613 G N 1.571 110.274 108.800 -0.161 0.000 2.361 613 G HA2 0.226 4.170 3.960 -0.254 0.000 0.260 613 G HA3 0.226 4.095 3.960 -0.151 0.000 0.260 613 G C -1.206 173.526 174.900 -0.280 0.000 1.261 613 G CA -0.205 44.768 45.100 -0.211 0.000 0.897 613 G HN 0.099 8.316 8.290 -0.122 0.000 0.499 614 V N 0.931 120.560 119.914 -0.476 0.000 2.628 614 V HA 0.485 4.427 4.120 -0.296 0.000 0.306 614 V C -0.720 175.087 176.094 -0.480 0.000 1.045 614 V CA -3.467 58.548 62.300 -0.476 0.000 0.905 614 V CB 3.474 34.956 31.823 -0.569 0.000 0.997 614 V HN 0.501 8.292 8.190 -0.665 0.000 0.436 615 N N 4.086 122.659 118.700 -0.211 0.000 2.237 615 N HA -0.253 4.591 4.740 -0.027 -0.120 0.222 615 N C 1.319 176.880 175.510 0.084 0.000 1.311 615 N CA 1.109 54.129 53.050 -0.049 0.000 0.880 615 N CB 0.334 38.826 38.487 0.007 0.000 1.106 615 N HN 0.343 8.625 8.380 -0.163 0.000 0.435 616 R N -2.031 118.591 120.500 0.203 0.000 2.152 616 R HA -0.265 4.401 4.340 0.544 0.000 0.232 616 R C 0.980 177.483 176.300 0.340 0.000 1.117 616 R CA 2.739 59.036 56.100 0.328 0.000 0.981 616 R CB -0.422 29.987 30.300 0.182 0.000 0.870 616 R HN 0.265 8.992 8.270 0.138 -0.374 0.451 617 D N -2.837 117.716 120.400 0.254 0.000 2.355 617 D HA 0.007 4.811 4.640 0.273 0.000 0.218 617 D C 0.371 176.958 176.300 0.479 0.000 1.004 617 D CA 1.559 55.732 54.000 0.289 0.000 0.880 617 D CB 0.269 41.180 40.800 0.186 0.000 0.911 617 D HN -0.261 8.184 8.370 0.185 0.035 0.528 618 G N -1.197 107.796 108.800 0.322 0.000 2.168 618 G HA2 -0.467 3.420 3.960 -0.202 0.000 0.257 618 G HA3 -0.467 3.497 3.960 0.007 0.000 0.257 618 G C -0.382 174.559 174.900 0.069 0.000 0.997 618 G CA 0.488 45.631 45.100 0.072 0.000 0.708 618 G HN 0.034 8.330 8.290 0.225 0.128 0.520 619 I N 1.422 122.134 120.570 0.236 0.000 2.505 619 I HA -0.117 4.443 4.170 0.649 0.000 0.287 619 I C -0.732 175.445 176.117 0.098 0.000 1.104 619 I CA 0.303 61.785 61.300 0.303 0.000 1.387 619 I CB -0.104 38.023 38.000 0.213 0.000 1.404 619 I HN -0.547 8.024 8.210 0.173 -0.258 0.528 620 I N 3.974 124.615 120.570 0.119 0.000 2.498 620 I HA 0.363 4.511 4.170 -0.038 0.000 0.290 620 I C -1.843 174.315 176.117 0.070 0.000 1.032 620 I CA -1.988 59.305 61.300 -0.013 0.000 1.073 620 I CB 3.446 41.334 38.000 -0.188 0.000 1.251 620 I HN -0.439 7.980 8.210 0.350 0.000 0.426 621 T N 6.930 121.511 114.554 0.046 0.000 2.771 621 T HA 0.902 5.575 4.350 0.115 -0.254 0.281 621 T C -0.935 173.810 174.700 0.076 0.000 0.982 621 T CA -1.509 60.641 62.100 0.084 0.000 0.978 621 T CB 0.636 69.558 68.868 0.090 0.000 0.930 621 T HN 0.278 8.525 8.240 0.010 0.000 0.447 622 L N 3.082 124.374 121.223 0.116 0.000 2.341 622 L HA 0.684 5.168 4.340 0.130 -0.066 0.254 622 L C -2.701 174.312 176.870 0.238 0.000 1.040 622 L CA -1.741 53.180 54.840 0.135 0.000 0.837 622 L CB 3.367 45.460 42.059 0.057 0.000 1.425 622 L HN 0.799 9.115 8.230 0.142 0.000 0.414 623 R N -3.013 117.657 120.500 0.283 0.000 2.621 623 R HA 0.902 5.598 4.340 0.415 -0.107 0.292 623 R C -1.791 174.755 176.300 0.411 0.000 0.969 623 R CA -1.534 54.772 56.100 0.344 0.000 0.887 623 R CB 3.136 33.581 30.300 0.243 0.000 1.180 623 R HN 0.857 9.281 8.270 0.257 0.000 0.450 624 F N -0.073 119.958 119.950 0.135 0.000 2.664 624 F HA 0.702 5.390 4.527 0.098 -0.103 0.317 624 F C -1.236 174.629 175.800 0.108 0.000 1.108 624 F CA -3.431 54.644 58.000 0.125 0.000 0.957 624 F CB 2.391 41.496 39.000 0.175 0.000 1.365 624 F HN -0.189 8.453 8.300 0.570 0.000 0.475 625 G N -0.995 107.749 108.800 -0.093 0.000 2.491 625 G HA2 -0.076 3.997 3.960 -0.160 0.000 0.238 625 G HA3 -0.076 3.965 3.960 -0.062 -0.118 0.238 625 G C -0.811 173.759 174.900 -0.551 0.000 1.277 625 G CA -0.010 44.962 45.100 -0.214 0.000 0.851 625 G HN -0.136 8.129 8.290 0.133 0.105 0.573 626 Q N 0.000 119.577 119.800 -0.372 0.000 2.315 626 Q HA 0.000 4.001 4.340 -0.565 0.000 0.214 626 Q CA 0.000 55.591 55.803 -0.353 0.000 1.022 626 Q CB 0.000 28.615 28.738 -0.205 0.000 1.108 626 Q HN 0.000 8.131 8.270 -0.232 0.000 0.481