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 2rp5_1_B DATA FIRST_RESID 528 DATA SEQUENCE TNYSFRTLTL STAEYTKVVE FLAREAKVPR YTWVPTQVVS HILPTEGLER DATA SEQUENCE FLTAIKAGHD SVLFNANGIY TMGDMIREFE KHNDIFERIG IDSSKLSKYY DATA SEQUENCE EAFLSFYRIQ EAMKLPK 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 528 T HA 0.000 4.365 4.350 0.025 0.000 0.228 528 T C 0.000 174.726 174.700 0.044 0.000 1.109 528 T CA 0.000 62.112 62.100 0.020 0.000 1.349 528 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 529 N N 1.847 120.583 118.700 0.060 0.000 3.594 529 N HA -0.331 4.490 4.740 0.134 0.000 0.203 529 N C -1.352 174.252 175.510 0.156 0.000 0.298 529 N CA 2.231 55.360 53.050 0.131 0.000 2.288 529 N CB -0.795 37.793 38.487 0.169 0.000 1.381 529 N HN 0.030 8.436 8.380 0.043 0.000 0.377 530 Y N 1.962 122.262 120.300 0.000 0.000 2.517 530 Y HA 0.101 4.582 4.550 -0.114 0.000 0.330 530 Y C -2.368 173.421 175.900 -0.186 0.000 0.917 530 Y CA -1.380 56.665 58.100 -0.092 0.000 1.131 530 Y CB 1.337 39.784 38.460 -0.021 0.000 1.175 530 Y HN -0.283 8.097 8.280 0.190 0.013 0.620 531 S N 0.113 115.735 115.700 -0.131 0.000 2.603 531 S HA 0.004 4.524 4.470 0.084 0.000 0.268 531 S C -0.625 173.861 174.600 -0.189 0.000 1.317 531 S CA -0.366 57.805 58.200 -0.048 0.000 1.012 531 S CB 0.538 63.734 63.200 -0.005 0.000 0.926 531 S HN -0.396 7.846 8.310 -0.114 0.000 0.539 532 F N 2.082 121.983 119.950 -0.082 0.000 2.421 532 F HA 0.127 4.601 4.527 -0.089 0.000 0.337 532 F C -0.092 175.680 175.800 -0.048 0.000 1.105 532 F CA -0.279 57.682 58.000 -0.064 0.000 1.049 532 F CB 1.144 40.125 39.000 -0.031 0.000 1.139 532 F HN 0.022 8.521 8.300 0.332 0.000 0.479 533 R N 4.562 125.117 120.500 0.092 0.000 2.480 533 R HA 0.327 4.703 4.340 0.060 0.000 0.306 533 R C -0.512 175.838 176.300 0.083 0.000 0.958 533 R CA -1.104 55.029 56.100 0.056 0.000 0.861 533 R CB 1.313 31.610 30.300 -0.005 0.000 1.171 533 R HN 0.313 8.606 8.270 0.039 0.000 0.445 534 T N 3.440 118.036 114.554 0.070 0.000 2.799 534 T HA -0.045 4.361 4.350 0.094 0.000 0.296 534 T C -0.037 174.697 174.700 0.056 0.000 0.947 534 T CA 0.230 62.371 62.100 0.068 0.000 1.141 534 T CB 0.394 69.287 68.868 0.042 0.000 0.891 534 T HN 0.098 8.372 8.240 0.056 0.000 0.533 535 L N 5.957 127.224 121.223 0.073 0.000 2.346 535 L HA 0.315 4.683 4.340 0.046 0.000 0.276 535 L C -0.578 176.336 176.870 0.074 0.000 1.006 535 L CA -0.346 54.533 54.840 0.065 0.000 0.817 535 L CB 2.379 44.480 42.059 0.071 0.000 1.272 535 L HN 0.144 8.432 8.230 0.097 0.000 0.421 536 T N 4.085 118.672 114.554 0.056 0.000 2.743 536 T HA 0.114 4.497 4.350 0.055 0.000 0.293 536 T C -0.524 174.219 174.700 0.071 0.000 0.945 536 T CA -0.235 61.897 62.100 0.053 0.000 1.030 536 T CB 0.417 69.303 68.868 0.030 0.000 0.912 536 T HN 0.084 8.350 8.240 0.043 0.000 0.483 537 L N 5.910 127.194 121.223 0.101 0.000 2.313 537 L HA 0.293 4.705 4.340 0.120 0.000 0.283 537 L C 0.011 176.943 176.870 0.103 0.000 1.013 537 L CA -1.258 53.672 54.840 0.149 0.000 0.816 537 L CB 1.524 43.786 42.059 0.339 0.000 1.236 537 L HN 0.257 8.542 8.230 0.091 0.000 0.419 538 S N 4.797 120.549 115.700 0.087 0.000 2.593 538 S HA 0.198 4.684 4.470 0.027 0.000 0.269 538 S C 0.918 175.567 174.600 0.083 0.000 1.334 538 S CA -0.745 57.488 58.200 0.055 0.000 1.015 538 S CB 1.114 64.338 63.200 0.041 0.000 0.912 538 S HN 0.268 8.629 8.310 0.085 0.000 0.541 539 T N 2.536 117.114 114.554 0.041 0.000 2.665 539 T HA -0.373 3.996 4.350 0.031 0.000 0.268 539 T C 1.709 176.474 174.700 0.108 0.000 1.035 539 T CA 3.693 65.824 62.100 0.052 0.000 1.151 539 T CB -0.487 68.389 68.868 0.014 0.000 0.862 539 T HN 0.364 8.614 8.240 0.016 0.000 0.438 540 A N 1.317 124.181 122.820 0.074 0.000 1.897 540 A HA -0.092 4.268 4.320 0.067 0.000 0.215 540 A C 2.298 179.927 177.584 0.075 0.000 1.181 540 A CA 2.907 54.983 52.037 0.066 0.000 0.620 540 A CB -0.791 18.232 19.000 0.038 0.000 0.821 540 A HN 0.075 8.257 8.150 0.053 0.000 0.443 541 E N -1.704 118.542 120.200 0.078 0.000 2.150 541 E HA -0.246 4.124 4.350 0.034 0.000 0.193 541 E C 2.003 178.661 176.600 0.096 0.000 0.985 541 E CA 2.794 59.233 56.400 0.065 0.000 0.814 541 E CB -0.343 29.390 29.700 0.055 0.000 0.752 541 E HN 0.111 8.515 8.360 0.074 0.000 0.466 542 Y N 0.624 120.935 120.300 0.018 0.000 2.097 542 Y HA -0.430 4.140 4.550 0.034 0.000 0.282 542 Y C 1.648 177.565 175.900 0.029 0.000 1.152 542 Y CA 3.991 62.106 58.100 0.026 0.000 1.136 542 Y CB 0.034 38.507 38.460 0.021 0.000 0.975 542 Y HN 0.606 8.907 8.280 0.246 0.127 0.498 543 T N -3.168 111.427 114.554 0.069 0.000 2.867 543 T HA -0.493 3.783 4.350 -0.124 0.000 0.268 543 T C 1.974 176.649 174.700 -0.041 0.000 1.057 543 T CA 3.960 66.048 62.100 -0.020 0.000 1.136 543 T CB -0.457 68.452 68.868 0.069 0.000 0.874 543 T HN -0.537 7.828 8.240 0.208 0.000 0.466 544 K N 2.691 123.090 120.400 -0.002 0.000 2.057 544 K HA -0.270 4.064 4.320 0.023 0.000 0.206 544 K C 2.442 179.066 176.600 0.040 0.000 1.050 544 K CA 3.173 59.468 56.287 0.013 0.000 0.935 544 K CB -0.146 32.357 32.500 0.005 0.000 0.715 544 K HN -0.823 7.347 8.250 0.023 0.094 0.439 545 V N 0.492 120.412 119.914 0.010 0.000 2.379 545 V HA -0.355 3.891 4.120 0.209 0.000 0.245 545 V C 2.157 178.291 176.094 0.068 0.000 1.044 545 V CA 3.913 66.269 62.300 0.094 0.000 1.036 545 V CB -0.530 31.313 31.823 0.034 0.000 0.664 545 V HN 0.168 8.344 8.190 -0.023 0.000 0.453 546 V N 0.527 120.346 119.914 -0.158 0.000 2.287 546 V HA -0.501 3.490 4.120 -0.214 0.000 0.248 546 V C 2.350 178.372 176.094 -0.121 0.000 1.053 546 V CA 4.707 66.870 62.300 -0.229 0.000 1.027 546 V CB -0.626 30.939 31.823 -0.430 0.000 0.646 546 V HN 0.279 8.313 8.190 -0.260 0.000 0.447 547 E N -1.045 119.116 120.200 -0.065 0.000 2.106 547 E HA -0.329 3.987 4.350 -0.056 0.000 0.192 547 E C 2.308 178.914 176.600 0.011 0.000 0.984 547 E CA 3.003 59.386 56.400 -0.027 0.000 0.806 547 E CB 0.070 29.770 29.700 -0.001 0.000 0.750 547 E HN -0.392 7.925 8.360 -0.071 0.000 0.458 548 F N 1.415 121.327 119.950 -0.064 0.000 2.069 548 F HA -0.350 4.157 4.527 -0.033 0.000 0.298 548 F C 1.343 177.118 175.800 -0.043 0.000 1.113 548 F CA 3.270 61.244 58.000 -0.044 0.000 1.214 548 F CB -0.192 38.784 39.000 -0.040 0.000 0.978 548 F HN -0.337 7.979 8.300 0.196 0.101 0.474 549 L N -2.513 118.313 121.223 -0.663 0.000 2.141 549 L HA -0.424 3.215 4.340 -1.169 0.000 0.209 549 L C 1.775 178.418 176.870 -0.380 0.000 1.094 549 L CA 2.586 56.994 54.840 -0.720 0.000 0.763 549 L CB -0.657 41.171 42.059 -0.385 0.000 0.908 549 L HN -0.111 7.987 8.230 -0.221 0.000 0.437 550 A N -1.117 121.564 122.820 -0.232 0.000 1.969 550 A HA -0.222 4.023 4.320 -0.126 0.000 0.218 550 A C 2.185 179.692 177.584 -0.129 0.000 1.169 550 A CA 2.661 54.613 52.037 -0.142 0.000 0.635 550 A CB -0.490 18.454 19.000 -0.094 0.000 0.810 550 A HN -0.354 7.565 8.150 -0.202 0.110 0.445 551 R N -2.921 117.498 120.500 -0.136 0.000 2.075 551 R HA -0.327 3.979 4.340 -0.056 0.000 0.232 551 R C 2.528 178.762 176.300 -0.111 0.000 1.126 551 R CA 2.562 58.610 56.100 -0.087 0.000 0.963 551 R CB -0.847 29.432 30.300 -0.034 0.000 0.858 551 R HN -0.163 7.899 8.270 -0.156 0.114 0.435 552 E N -1.603 118.473 120.200 -0.207 0.000 2.077 552 E HA -0.281 4.011 4.350 -0.097 0.000 0.193 552 E C 1.229 177.732 176.600 -0.161 0.000 0.989 552 E CA 2.668 58.953 56.400 -0.191 0.000 0.800 552 E CB -0.339 29.158 29.700 -0.339 0.000 0.746 552 E HN -0.615 7.553 8.360 -0.320 0.000 0.452 553 A N -2.869 119.838 122.820 -0.188 0.000 2.119 553 A HA -0.199 4.026 4.320 -0.159 0.000 0.216 553 A C 1.688 179.213 177.584 -0.100 0.000 1.152 553 A CA 2.194 54.142 52.037 -0.148 0.000 0.708 553 A CB -0.158 18.757 19.000 -0.141 0.000 0.805 553 A HN -0.044 7.972 8.150 -0.224 0.000 0.460 554 K N -0.418 119.933 120.400 -0.082 0.000 1.992 554 K HA -0.083 4.205 4.320 -0.054 0.000 0.210 554 K C 0.614 177.194 176.600 -0.033 0.000 1.036 554 K CA 2.221 58.477 56.287 -0.051 0.000 0.946 554 K CB 0.682 33.159 32.500 -0.038 0.000 0.742 554 K HN -0.509 7.520 8.250 -0.095 0.164 0.442 555 V N 1.163 121.063 119.914 -0.024 0.000 2.508 555 V HA -0.054 4.062 4.120 -0.007 0.000 0.281 555 V C -2.364 173.733 176.094 0.005 0.000 1.041 555 V CA -1.596 60.700 62.300 -0.007 0.000 1.016 555 V CB -0.070 31.754 31.823 0.002 0.000 0.984 555 V HN -0.629 7.543 8.190 -0.030 0.000 0.478 556 P HA -0.087 4.358 4.420 0.043 0.000 0.260 556 P C -1.024 176.316 177.300 0.066 0.000 1.185 556 P CA 0.713 63.835 63.100 0.037 0.000 0.763 556 P CB 0.197 31.912 31.700 0.024 0.000 0.776 557 R N 2.146 122.721 120.500 0.125 0.000 2.504 557 R HA 0.099 4.506 4.340 0.112 0.000 0.341 557 R C -1.354 175.123 176.300 0.294 0.000 0.905 557 R CA 0.172 56.375 56.100 0.172 0.000 1.133 557 R CB 1.356 31.754 30.300 0.165 0.000 1.704 557 R HN 0.384 8.740 8.270 0.143 0.000 0.503 558 Y N -0.388 119.939 120.300 0.045 0.000 2.485 558 Y HA 0.217 4.818 4.550 0.085 0.000 0.345 558 Y C -0.392 175.563 175.900 0.092 0.000 0.998 558 Y CA -0.951 57.199 58.100 0.085 0.000 1.059 558 Y CB 2.618 41.148 38.460 0.116 0.000 1.234 558 Y HN -0.262 8.195 8.280 0.295 0.000 0.461 559 T N 2.080 116.727 114.554 0.156 0.000 2.971 559 T HA 0.051 4.467 4.350 0.111 0.000 0.252 559 T C 0.009 174.821 174.700 0.186 0.000 1.022 559 T CA -0.284 61.893 62.100 0.127 0.000 0.980 559 T CB 0.529 69.435 68.868 0.063 0.000 1.044 559 T HN 0.173 8.430 8.240 0.029 0.000 0.501 560 W N 3.201 124.533 121.300 0.053 0.000 2.407 560 W HA -0.076 4.617 4.660 0.055 0.000 0.305 560 W C -1.010 175.595 176.519 0.144 0.000 1.196 560 W CA 2.125 59.528 57.345 0.096 0.000 1.311 560 W CB 0.869 30.397 29.460 0.114 0.000 1.135 560 W HN -0.527 7.853 8.180 0.333 0.000 0.514 561 V N -8.193 112.004 119.914 0.471 0.000 2.540 561 V HA 0.347 4.492 4.120 0.042 0.000 0.302 561 V C -2.027 174.158 176.094 0.151 0.000 1.035 561 V CA -4.037 58.405 62.300 0.237 0.000 0.873 561 V CB 1.604 33.628 31.823 0.334 0.000 0.992 561 V HN -0.669 7.934 8.190 0.689 0.000 0.428 562 P HA 0.308 4.910 4.420 0.027 -0.165 0.226 562 P C -0.172 177.117 177.300 -0.019 0.000 1.783 562 P CA -0.550 62.550 63.100 -0.002 0.000 0.980 562 P CB -1.786 29.880 31.700 -0.058 0.000 1.967 563 T N 1.546 116.104 114.554 0.006 0.000 2.995 563 T HA -0.367 3.946 4.350 -0.061 0.000 0.269 563 T C 1.071 175.729 174.700 -0.070 0.000 1.091 563 T CA 4.293 66.366 62.100 -0.045 0.000 1.128 563 T CB -0.300 68.532 68.868 -0.060 0.000 0.891 563 T HN 0.158 8.359 8.240 0.058 0.073 0.492 564 Q N 0.428 120.208 119.800 -0.032 0.000 2.135 564 Q HA -0.213 4.270 4.340 -0.036 -0.165 0.204 564 Q C 0.866 176.844 176.000 -0.037 0.000 0.981 564 Q CA 2.619 58.403 55.803 -0.032 0.000 0.856 564 Q CB -1.579 27.150 28.738 -0.014 0.000 0.902 564 Q HN 0.326 8.558 8.270 -0.003 0.036 0.425 565 V N -1.675 118.217 119.914 -0.036 0.000 2.878 565 V HA -0.113 4.027 4.120 0.034 0.000 0.250 565 V C 1.221 177.313 176.094 -0.004 0.000 1.075 565 V CA 0.874 63.182 62.300 0.014 0.000 1.096 565 V CB 0.418 32.245 31.823 0.008 0.000 0.724 565 V HN -0.815 7.335 8.190 -0.041 0.015 0.467 566 V N 0.451 120.280 119.914 -0.142 0.000 2.407 566 V HA -0.459 3.466 4.120 -0.325 0.000 0.248 566 V C 2.147 177.852 176.094 -0.649 0.000 1.055 566 V CA 4.179 66.243 62.300 -0.394 0.000 1.049 566 V CB 0.005 31.614 31.823 -0.356 0.000 0.662 566 V HN -0.660 7.327 8.190 -0.115 0.134 0.455 567 S N -1.242 114.252 115.700 -0.344 0.000 2.515 567 S HA -0.260 4.024 4.470 -0.309 0.000 0.231 567 S C 0.207 174.767 174.600 -0.068 0.000 0.987 567 S CA 2.795 60.862 58.200 -0.221 0.000 0.936 567 S CB 0.010 63.148 63.200 -0.104 0.000 0.766 567 S HN -0.128 8.050 8.310 -0.221 0.000 0.528 568 H N 0.430 119.422 119.070 -0.131 0.000 2.562 568 H HA 0.095 4.634 4.556 -0.028 0.000 0.267 568 H C -0.403 174.917 175.328 -0.015 0.000 0.959 568 H CA 0.231 56.247 56.048 -0.053 0.000 1.204 568 H CB 0.802 30.535 29.762 -0.049 0.000 1.430 568 H HN -0.725 7.371 8.280 0.009 0.190 0.545 569 I N 0.701 121.126 120.570 -0.241 0.000 2.588 569 I HA -0.236 3.733 4.170 -0.334 0.000 0.283 569 I C -0.953 175.213 176.117 0.082 0.000 1.119 569 I CA 0.202 61.415 61.300 -0.145 0.000 1.419 569 I CB 0.371 38.398 38.000 0.046 0.000 1.394 569 I HN -0.716 7.191 8.210 -0.199 0.184 0.562 570 L N 6.779 128.015 121.223 0.023 0.000 2.283 570 L HA 0.429 4.828 4.340 0.099 0.000 0.287 570 L C -0.421 176.511 176.870 0.104 0.000 1.073 570 L CA -3.793 51.087 54.840 0.067 0.000 0.822 570 L CB 0.175 42.233 42.059 -0.001 0.000 1.186 570 L HN 0.384 8.572 8.230 -0.070 0.000 0.436 571 P HA 0.127 4.505 4.420 -0.071 0.000 0.236 571 P C -0.095 177.183 177.300 -0.036 0.000 1.172 571 P CA 1.099 64.161 63.100 -0.063 0.000 0.759 571 P CB -0.164 31.387 31.700 -0.249 0.000 0.843 572 T N -8.340 106.215 114.554 0.000 0.000 3.067 572 T HA -0.049 4.299 4.350 -0.003 0.000 0.257 572 T C 1.161 175.866 174.700 0.009 0.000 1.105 572 T CA 0.991 63.092 62.100 0.003 0.000 1.104 572 T CB 0.092 68.964 68.868 0.007 0.000 0.925 572 T HN -0.383 7.719 8.240 0.018 0.149 0.498 573 E N 0.505 120.713 120.200 0.013 0.000 2.358 573 E HA -0.130 4.226 4.350 0.011 0.000 0.195 573 E C 0.246 176.857 176.600 0.017 0.000 1.010 573 E CA 1.114 57.523 56.400 0.014 0.000 0.856 573 E CB 0.539 30.246 29.700 0.012 0.000 0.795 573 E HN -0.351 7.878 8.360 0.019 0.143 0.504 574 G N -2.345 106.463 108.800 0.014 0.000 2.317 574 G HA2 -0.241 3.837 3.960 0.012 0.000 0.196 574 G HA3 -0.241 3.733 3.960 0.024 0.000 0.196 574 G C -1.944 172.950 174.900 -0.010 0.000 1.255 574 G CA -0.426 44.681 45.100 0.011 0.000 1.243 574 G HN -0.589 7.659 8.290 0.009 0.047 0.535 575 L N -2.053 119.147 121.223 -0.038 0.000 2.920 575 L HA 0.451 4.795 4.340 0.006 0.000 0.257 575 L C 0.812 177.644 176.870 -0.063 0.000 1.150 575 L CA 0.708 55.505 54.840 -0.072 0.000 0.959 575 L CB 0.081 41.981 42.059 -0.264 0.000 1.321 575 L HN 0.069 8.278 8.230 -0.034 0.000 0.555 576 E N 1.761 121.922 120.200 -0.065 0.000 2.058 576 E HA -0.462 3.808 4.350 -0.134 0.000 0.194 576 E C 1.779 178.351 176.600 -0.047 0.000 0.997 576 E CA 3.662 60.017 56.400 -0.076 0.000 0.801 576 E CB -1.117 28.555 29.700 -0.047 0.000 0.746 576 E HN 0.232 8.568 8.360 -0.041 0.000 0.450 577 R N -1.299 119.208 120.500 0.011 0.000 2.096 577 R HA -0.252 4.083 4.340 -0.008 0.000 0.235 577 R C 1.491 177.818 176.300 0.045 0.000 1.127 577 R CA 2.643 58.758 56.100 0.026 0.000 0.968 577 R CB -0.939 29.390 30.300 0.048 0.000 0.861 577 R HN 0.371 8.655 8.270 0.023 0.000 0.440 578 F N -0.967 118.962 119.950 -0.036 0.000 2.146 578 F HA -0.247 4.278 4.527 -0.003 0.000 0.298 578 F C 1.085 176.791 175.800 -0.157 0.000 1.096 578 F CA 2.879 60.862 58.000 -0.029 0.000 1.275 578 F CB -0.208 38.834 39.000 0.070 0.000 1.008 578 F HN -0.383 7.964 8.300 0.242 0.098 0.480 579 L N -1.616 119.380 121.223 -0.378 0.000 2.056 579 L HA -0.311 3.530 4.340 -0.832 0.000 0.207 579 L C 2.500 179.144 176.870 -0.378 0.000 1.078 579 L CA 2.386 56.914 54.840 -0.519 0.000 0.749 579 L CB -1.635 40.215 42.059 -0.347 0.000 0.901 579 L HN 0.246 8.326 8.230 -0.126 0.075 0.433 580 T N 1.582 116.000 114.554 -0.227 0.000 2.759 580 T HA -0.406 3.861 4.350 -0.137 0.000 0.269 580 T C 2.067 176.662 174.700 -0.174 0.000 1.042 580 T CA 4.687 66.694 62.100 -0.155 0.000 1.140 580 T CB -0.571 68.245 68.868 -0.086 0.000 0.864 580 T HN 0.363 8.321 8.240 -0.179 0.175 0.455 581 A N 1.648 124.344 122.820 -0.207 0.000 1.908 581 A HA -0.190 4.058 4.320 -0.119 0.000 0.218 581 A C 0.343 177.786 177.584 -0.235 0.000 1.181 581 A CA 2.986 54.909 52.037 -0.190 0.000 0.627 581 A CB -0.523 18.365 19.000 -0.188 0.000 0.818 581 A HN -0.217 7.706 8.150 -0.215 0.098 0.445 582 I N -10.533 109.815 120.570 -0.369 0.000 3.875 582 I HA 0.141 4.155 4.170 -0.261 0.000 0.329 582 I C -1.016 174.944 176.117 -0.262 0.000 1.295 582 I CA -0.866 60.220 61.300 -0.356 0.000 1.129 582 I CB -0.238 37.419 38.000 -0.572 0.000 1.008 582 I HN -0.930 6.977 8.210 -0.492 0.008 0.413 583 K N -3.948 116.322 120.400 -0.215 0.000 3.125 583 K HA -0.375 3.933 4.320 -0.112 -0.055 0.268 583 K C -0.637 175.904 176.600 -0.097 0.000 1.078 583 K CA 0.945 57.156 56.287 -0.128 0.000 0.775 583 K CB -2.916 29.532 32.500 -0.087 0.000 1.253 583 K HN -0.404 7.484 8.250 -0.231 0.223 0.486 584 A N -1.441 121.280 122.820 -0.165 0.000 3.105 584 A HA 0.401 4.775 4.320 0.090 0.000 0.272 584 A C -0.034 177.551 177.584 0.001 0.000 1.466 584 A CA -1.438 50.566 52.037 -0.055 0.000 1.101 584 A CB -1.006 17.840 19.000 -0.257 0.000 1.065 584 A HN 0.577 8.448 8.150 -0.268 0.118 0.643 585 G N -1.372 107.443 108.800 0.024 0.000 2.559 585 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.216 585 G HA3 -0.249 3.740 3.960 0.048 0.000 0.216 585 G C -0.004 174.961 174.900 0.108 0.000 1.126 585 G CA 1.537 46.663 45.100 0.043 0.000 0.778 585 G HN -0.384 7.824 8.290 0.014 0.090 0.543 586 H N -1.117 117.970 119.070 0.028 0.000 2.615 586 H HA 0.131 4.702 4.556 0.025 0.000 0.275 586 H C 0.984 176.352 175.328 0.066 0.000 0.981 586 H CA 1.506 57.576 56.048 0.037 0.000 1.252 586 H CB 1.052 30.829 29.762 0.026 0.000 1.447 586 H HN -0.272 8.081 8.280 0.225 0.062 0.498 587 D N -0.181 120.351 120.400 0.220 0.000 2.269 587 D HA -0.122 4.598 4.640 0.133 0.000 0.208 587 D C 1.470 177.950 176.300 0.299 0.000 0.963 587 D CA 3.103 57.240 54.000 0.229 0.000 0.864 587 D CB -0.045 40.989 40.800 0.390 0.000 0.936 587 D HN 0.291 8.809 8.370 0.246 0.000 0.505 588 S N 0.378 116.219 115.700 0.236 0.000 2.419 588 S HA -0.331 4.345 4.470 0.344 0.000 0.235 588 S C 1.164 175.915 174.600 0.251 0.000 1.019 588 S CA 3.693 62.028 58.200 0.225 0.000 0.982 588 S CB -0.681 62.510 63.200 -0.015 0.000 0.789 588 S HN -0.425 7.940 8.310 0.147 0.033 0.490 589 V N 2.747 122.723 119.914 0.104 0.000 2.490 589 V HA -0.317 3.825 4.120 0.038 0.000 0.250 589 V C 1.086 177.203 176.094 0.039 0.000 1.061 589 V CA 3.237 65.558 62.300 0.035 0.000 1.064 589 V CB -0.325 31.462 31.823 -0.061 0.000 0.670 589 V HN -0.788 7.401 8.190 0.067 0.042 0.461 590 L N -2.190 119.036 121.223 0.004 0.000 2.083 590 L HA -0.230 4.043 4.340 -0.111 0.000 0.209 590 L C 2.757 179.510 176.870 -0.195 0.000 1.083 590 L CA 2.178 56.929 54.840 -0.149 0.000 0.752 590 L CB -2.088 39.788 42.059 -0.305 0.000 0.899 590 L HN -0.370 7.754 8.230 0.045 0.133 0.433 591 F N -1.764 118.106 119.950 -0.133 0.000 2.113 591 F HA -0.363 4.062 4.527 -0.169 0.000 0.297 591 F C 2.496 178.257 175.800 -0.066 0.000 1.103 591 F CA 4.293 62.211 58.000 -0.137 0.000 1.248 591 F CB -0.803 38.106 39.000 -0.152 0.000 0.999 591 F HN -0.866 7.487 8.300 0.287 0.120 0.475 592 N N -0.015 118.818 118.700 0.223 0.000 2.166 592 N HA -0.369 4.626 4.740 0.425 0.000 0.186 592 N C 2.018 177.614 175.510 0.143 0.000 1.019 592 N CA 3.348 56.548 53.050 0.250 0.000 0.856 592 N CB 0.200 38.804 38.487 0.195 0.000 0.993 592 N HN -0.240 8.216 8.380 0.244 0.070 0.426 593 A N -1.146 121.707 122.820 0.056 0.000 1.908 593 A HA -0.213 4.125 4.320 0.030 0.000 0.218 593 A C 1.644 179.219 177.584 -0.014 0.000 1.181 593 A CA 2.518 54.562 52.037 0.012 0.000 0.627 593 A CB -0.526 18.458 19.000 -0.026 0.000 0.818 593 A HN 0.010 8.180 8.150 0.046 0.007 0.445 594 N N -2.661 116.008 118.700 -0.052 0.000 2.463 594 N HA -0.062 4.634 4.740 -0.073 0.000 0.181 594 N C 0.114 175.563 175.510 -0.102 0.000 1.078 594 N CA 0.314 53.314 53.050 -0.084 0.000 0.902 594 N CB 0.863 39.273 38.487 -0.128 0.000 0.970 594 N HN -0.429 7.814 8.380 -0.056 0.103 0.451 595 G N -1.316 107.409 108.800 -0.125 0.000 2.131 595 G HA2 -0.387 3.461 3.960 -0.279 0.000 0.223 595 G HA3 -0.387 3.430 3.960 -0.238 0.000 0.223 595 G C -0.871 173.606 174.900 -0.705 0.000 0.990 595 G CA -0.099 44.797 45.100 -0.340 0.000 0.671 595 G HN -0.632 7.436 8.290 -0.049 0.193 0.521 596 I N 1.930 122.261 120.570 -0.400 0.000 2.287 596 I HA 0.056 4.185 4.170 -0.329 -0.155 0.290 596 I C -1.461 174.554 176.117 -0.170 0.000 1.069 596 I CA -0.301 60.844 61.300 -0.258 0.000 1.237 596 I CB -0.109 37.920 38.000 0.048 0.000 1.418 596 I HN 0.092 8.061 8.210 -0.186 0.130 0.481 597 Y N 0.570 120.892 120.300 0.036 0.000 2.954 597 Y HA 0.289 4.820 4.550 -0.032 0.000 0.267 597 Y C -1.081 174.812 175.900 -0.011 0.000 1.093 597 Y CA -2.313 55.785 58.100 -0.003 0.000 1.257 597 Y CB 0.151 38.610 38.460 -0.003 0.000 1.317 597 Y HN -0.372 7.562 8.280 -0.576 0.000 0.587 598 T N 0.306 114.930 114.554 0.116 0.000 2.927 598 T HA 0.310 4.741 4.350 0.135 0.000 0.286 598 T C -0.651 174.069 174.700 0.035 0.000 1.040 598 T CA -2.324 59.837 62.100 0.102 0.000 1.010 598 T CB 2.854 71.778 68.868 0.093 0.000 1.177 598 T HN -0.763 7.467 8.240 -0.018 0.000 0.546 599 M N -0.013 119.604 119.600 0.027 0.000 2.235 599 M HA 0.077 4.615 4.480 -0.016 -0.068 0.351 599 M C 1.466 177.765 176.300 -0.002 0.000 1.178 599 M CA 1.133 56.433 55.300 0.001 0.000 1.143 599 M CB 0.620 33.221 32.600 0.002 0.000 1.530 599 M HN 0.216 8.530 8.290 0.040 0.000 0.461 600 G N 2.377 111.165 108.800 -0.019 0.000 2.435 600 G HA2 -0.499 3.451 3.960 -0.017 0.000 0.245 600 G HA3 -0.499 3.463 3.960 0.004 0.000 0.245 600 G C 0.115 175.024 174.900 0.014 0.000 1.073 600 G CA 1.171 46.268 45.100 -0.005 0.000 0.638 600 G HN 0.630 8.893 8.290 -0.045 0.000 0.521 601 D N 2.326 122.736 120.400 0.016 0.000 2.123 601 D HA -0.300 4.355 4.640 0.025 0.000 0.196 601 D C 1.471 177.817 176.300 0.077 0.000 0.992 601 D CA 3.405 57.421 54.000 0.027 0.000 0.833 601 D CB 0.015 40.809 40.800 -0.010 0.000 0.954 601 D HN -0.685 7.551 8.370 0.008 0.138 0.455 602 M N -1.927 117.734 119.600 0.101 0.000 2.086 602 M HA -0.237 4.412 4.480 0.282 0.000 0.261 602 M C 1.917 178.415 176.300 0.331 0.000 1.067 602 M CA 4.082 59.529 55.300 0.244 0.000 1.116 602 M CB -1.497 31.212 32.600 0.182 0.000 1.348 602 M HN -0.633 7.688 8.290 0.052 0.000 0.407 603 I N 1.199 121.846 120.570 0.129 0.000 2.252 603 I HA -0.408 3.658 4.170 -0.174 0.000 0.245 603 I C 1.787 177.907 176.117 0.004 0.000 1.102 603 I CA 3.665 64.941 61.300 -0.039 0.000 1.385 603 I CB -0.414 37.523 38.000 -0.104 0.000 1.064 603 I HN -0.532 7.717 8.210 0.065 0.000 0.414 604 R N 0.132 120.654 120.500 0.038 0.000 2.075 604 R HA -0.416 3.924 4.340 0.001 0.000 0.232 604 R C 1.966 178.296 176.300 0.051 0.000 1.126 604 R CA 3.741 59.858 56.100 0.028 0.000 0.963 604 R CB -0.255 30.063 30.300 0.029 0.000 0.858 604 R HN 0.446 8.631 8.270 0.045 0.112 0.435 605 E N -0.753 119.519 120.200 0.120 0.000 2.150 605 E HA -0.250 4.195 4.350 0.158 0.000 0.193 605 E C 2.011 178.727 176.600 0.193 0.000 0.985 605 E CA 2.221 58.725 56.400 0.173 0.000 0.814 605 E CB -0.739 29.080 29.700 0.198 0.000 0.752 605 E HN 0.312 8.638 8.360 0.130 0.112 0.466 606 F N 0.793 120.763 119.950 0.035 0.000 2.186 606 F HA -0.329 4.234 4.527 0.060 0.000 0.299 606 F C 1.467 177.155 175.800 -0.188 0.000 1.090 606 F CA 3.203 61.155 58.000 -0.079 0.000 1.307 606 F CB 0.127 38.907 39.000 -0.367 0.000 1.019 606 F HN -0.276 8.094 8.300 0.303 0.112 0.489 607 E N -1.016 118.991 120.200 -0.321 0.000 2.072 607 E HA -0.288 3.674 4.350 -0.647 0.000 0.191 607 E C 1.780 178.195 176.600 -0.308 0.000 0.985 607 E CA 2.524 58.687 56.400 -0.395 0.000 0.801 607 E CB -0.074 29.520 29.700 -0.177 0.000 0.750 607 E HN -0.434 7.773 8.360 -0.073 0.109 0.452 608 K N -3.254 117.036 120.400 -0.182 0.000 2.116 608 K HA -0.155 4.044 4.320 -0.202 0.000 0.203 608 K C 1.645 178.070 176.600 -0.291 0.000 1.052 608 K CA 2.506 58.678 56.287 -0.192 0.000 0.952 608 K CB 0.711 33.147 32.500 -0.107 0.000 0.729 608 K HN -0.248 7.938 8.250 -0.107 0.000 0.446 609 H N -4.112 114.868 119.070 -0.150 0.000 2.338 609 H HA 0.082 4.574 4.556 -0.107 0.000 0.291 609 H C 0.341 175.546 175.328 -0.206 0.000 0.989 609 H CA 1.378 57.355 56.048 -0.118 0.000 1.281 609 H CB 2.502 32.252 29.762 -0.020 0.000 1.484 609 H HN 0.032 8.193 8.280 -0.007 0.115 0.576 610 N N -3.426 115.201 118.700 -0.121 0.000 2.886 610 N HA -0.357 4.149 4.740 -0.502 -0.068 0.204 610 N C -0.785 174.756 175.510 0.051 0.000 0.998 610 N CA 2.830 55.665 53.050 -0.359 0.000 1.114 610 N CB -1.609 36.424 38.487 -0.757 0.000 0.964 610 N HN -0.315 8.008 8.380 -0.008 0.052 0.581 611 D N -2.338 118.151 120.400 0.150 0.000 2.615 611 D HA 0.214 5.071 4.640 0.362 0.000 0.236 611 D C 0.859 177.346 176.300 0.312 0.000 1.233 611 D CA -2.358 51.799 54.000 0.262 0.000 0.829 611 D CB -0.868 40.023 40.800 0.152 0.000 1.024 611 D HN 0.115 8.431 8.370 0.127 0.130 0.490 612 I N -0.253 120.549 120.570 0.386 0.000 2.099 612 I HA -0.482 3.731 4.170 0.072 0.000 0.239 612 I C 1.401 177.683 176.117 0.275 0.000 1.066 612 I CA 3.506 64.980 61.300 0.290 0.000 1.324 612 I CB -0.473 37.796 38.000 0.449 0.000 1.037 612 I HN -0.395 7.987 8.210 0.456 0.101 0.401 613 F N -1.264 118.720 119.950 0.056 0.000 2.161 613 F HA -0.435 3.876 4.527 -0.359 0.000 0.300 613 F C 2.233 178.038 175.800 0.007 0.000 1.089 613 F CA 2.477 60.407 58.000 -0.116 0.000 1.282 613 F CB -1.300 37.559 39.000 -0.236 0.000 1.010 613 F HN -0.693 8.125 8.300 0.864 0.000 0.485 614 E N -0.919 119.518 120.200 0.395 0.000 2.072 614 E HA -0.411 4.069 4.350 0.216 0.000 0.191 614 E C 2.227 178.885 176.600 0.097 0.000 0.985 614 E CA 2.920 59.463 56.400 0.239 0.000 0.801 614 E CB -0.258 29.594 29.700 0.254 0.000 0.750 614 E HN -0.712 7.988 8.360 0.584 0.010 0.452 615 R N -1.187 119.353 120.500 0.066 0.000 2.073 615 R HA -0.200 4.138 4.340 -0.003 0.000 0.229 615 R C 2.365 178.619 176.300 -0.076 0.000 1.120 615 R CA 2.507 58.596 56.100 -0.018 0.000 0.967 615 R CB 0.079 30.335 30.300 -0.073 0.000 0.862 615 R HN -0.210 8.050 8.270 0.122 0.083 0.436 616 I N -8.074 112.413 120.570 -0.137 0.000 2.493 616 I HA -0.148 3.919 4.170 -0.173 0.000 0.254 616 I C -0.024 175.986 176.117 -0.178 0.000 1.160 616 I CA 0.989 62.161 61.300 -0.214 0.000 1.445 616 I CB 0.460 38.211 38.000 -0.415 0.000 1.086 616 I HN -0.159 7.976 8.210 -0.125 0.000 0.433 617 G N -1.714 107.003 108.800 -0.139 0.000 2.186 617 G HA2 -0.293 3.635 3.960 -0.053 0.000 0.130 617 G HA3 -0.293 3.613 3.960 -0.091 0.000 0.130 617 G C -0.096 174.735 174.900 -0.115 0.000 1.031 617 G CA -0.604 44.439 45.100 -0.096 0.000 0.697 617 G HN -0.700 7.494 8.290 -0.113 0.027 0.494 618 I N 0.115 120.597 120.570 -0.145 0.000 2.754 618 I HA -0.239 3.967 4.170 -0.192 -0.152 0.285 618 I C 0.100 176.142 176.117 -0.125 0.000 1.166 618 I CA -0.004 61.193 61.300 -0.173 0.000 1.417 618 I CB 0.074 37.972 38.000 -0.169 0.000 1.382 618 I HN -0.068 8.063 8.210 -0.132 0.000 0.588 619 D N 5.762 126.055 120.400 -0.178 0.000 2.434 619 D HA -0.087 4.512 4.640 -0.068 0.000 0.252 619 D C 1.063 177.288 176.300 -0.124 0.000 1.185 619 D CA 0.414 54.338 54.000 -0.127 0.000 0.886 619 D CB 0.991 41.719 40.800 -0.119 0.000 1.148 619 D HN 0.120 8.732 8.370 -0.220 -0.374 0.483 620 S N 6.825 122.505 115.700 -0.034 0.000 2.442 620 S HA -0.226 4.273 4.470 0.048 0.000 0.236 620 S C 1.342 175.956 174.600 0.023 0.000 1.007 620 S CA 2.680 60.892 58.200 0.021 0.000 0.965 620 S CB -0.246 62.983 63.200 0.048 0.000 0.773 620 S HN 0.403 8.702 8.310 -0.019 0.000 0.504 621 S N 1.393 117.090 115.700 -0.007 0.000 2.481 621 S HA -0.100 4.397 4.470 0.045 0.000 0.231 621 S C 0.447 175.044 174.600 -0.005 0.000 0.996 621 S CA 1.982 60.188 58.200 0.010 0.000 0.942 621 S CB -0.016 63.184 63.200 -0.001 0.000 0.768 621 S HN -0.282 8.291 8.310 -0.026 -0.279 0.520 622 K N -2.136 118.216 120.400 -0.079 0.000 2.438 622 K HA 0.295 4.588 4.320 -0.044 0.000 0.206 622 K C 0.589 177.103 176.600 -0.143 0.000 1.081 622 K CA -0.665 55.559 56.287 -0.104 0.000 1.053 622 K CB 1.132 33.572 32.500 -0.100 0.000 0.908 622 K HN -0.472 7.595 8.250 -0.125 0.108 0.556 623 L N 1.699 122.864 121.223 -0.097 0.000 2.043 623 L HA -0.428 3.883 4.340 -0.048 0.000 0.212 623 L C 0.742 177.769 176.870 0.261 0.000 1.075 623 L CA 4.016 58.900 54.840 0.074 0.000 0.752 623 L CB -0.202 41.965 42.059 0.181 0.000 0.891 623 L HN -0.286 7.709 8.230 -0.065 0.196 0.432 624 S N -1.997 113.855 115.700 0.255 0.000 2.356 624 S HA -0.408 4.124 4.470 0.103 0.000 0.223 624 S C 1.757 176.520 174.600 0.271 0.000 1.032 624 S CA 3.531 61.907 58.200 0.294 0.000 1.005 624 S CB -0.494 63.057 63.200 0.584 0.000 0.867 624 S HN 0.234 8.676 8.310 0.230 0.006 0.449 625 K N 2.922 123.463 120.400 0.234 0.000 2.097 625 K HA -0.246 4.253 4.320 0.299 0.000 0.206 625 K C 2.351 179.087 176.600 0.227 0.000 1.049 625 K CA 2.593 58.901 56.287 0.035 0.000 0.933 625 K CB -0.402 31.831 32.500 -0.445 0.000 0.717 625 K HN -0.452 7.886 8.250 0.146 0.000 0.442 626 Y N -0.765 119.559 120.300 0.040 0.000 2.097 626 Y HA -0.386 4.232 4.550 0.113 0.000 0.282 626 Y C 2.402 178.361 175.900 0.099 0.000 1.152 626 Y CA 2.605 60.788 58.100 0.139 0.000 1.136 626 Y CB -0.376 38.268 38.460 0.306 0.000 0.975 626 Y HN -0.059 8.557 8.280 0.560 0.000 0.498 627 Y N -2.118 118.211 120.300 0.048 0.000 2.293 627 Y HA -0.465 4.101 4.550 0.026 0.000 0.291 627 Y C 2.109 177.907 175.900 -0.171 0.000 1.137 627 Y CA 3.994 61.990 58.100 -0.173 0.000 1.202 627 Y CB -0.374 37.795 38.460 -0.484 0.000 0.990 627 Y HN 0.220 8.628 8.280 0.213 0.000 0.537 628 E N 0.718 120.858 120.200 -0.100 0.000 2.031 628 E HA -0.351 4.235 4.350 0.394 0.000 0.193 628 E C 2.104 178.863 176.600 0.264 0.000 0.994 628 E CA 2.694 59.224 56.400 0.217 0.000 0.800 628 E CB -0.383 29.587 29.700 0.449 0.000 0.752 628 E HN 0.105 8.281 8.360 -0.138 0.102 0.447 629 A N -0.955 122.045 122.820 0.300 0.000 1.930 629 A HA -0.204 4.250 4.320 0.223 0.000 0.217 629 A C 2.244 180.125 177.584 0.495 0.000 1.175 629 A CA 2.915 55.165 52.037 0.355 0.000 0.627 629 A CB -0.864 18.349 19.000 0.354 0.000 0.815 629 A HN -0.269 8.053 8.150 0.287 0.000 0.443 630 F N 0.250 120.348 119.950 0.247 0.000 2.102 630 F HA -0.269 4.069 4.527 -0.315 0.000 0.298 630 F C 1.659 177.407 175.800 -0.087 0.000 1.105 630 F CA 1.476 59.413 58.000 -0.105 0.000 1.239 630 F CB 0.038 38.824 39.000 -0.357 0.000 0.991 630 F HN -0.163 8.391 8.300 0.559 0.081 0.474 631 L N -1.915 119.354 121.223 0.077 0.000 2.027 631 L HA -0.413 3.763 4.340 -0.273 0.000 0.206 631 L C 2.481 179.390 176.870 0.065 0.000 1.074 631 L CA 3.534 58.378 54.840 0.007 0.000 0.745 631 L CB -1.250 40.953 42.059 0.241 0.000 0.898 631 L HN 0.696 8.962 8.230 0.252 0.115 0.433 632 S N -0.478 115.285 115.700 0.105 0.000 2.382 632 S HA -0.291 4.174 4.470 -0.009 0.000 0.228 632 S C 2.449 177.116 174.600 0.111 0.000 1.027 632 S CA 3.350 61.577 58.200 0.045 0.000 0.991 632 S CB -0.586 62.606 63.200 -0.012 0.000 0.823 632 S HN -0.105 8.294 8.310 0.149 0.000 0.469 633 F N 4.048 123.998 119.950 0.000 0.000 2.102 633 F HA -0.352 4.178 4.527 0.005 0.000 0.298 633 F C 1.136 176.922 175.800 -0.024 0.000 1.105 633 F CA 1.511 59.510 58.000 -0.001 0.000 1.239 633 F CB -0.516 38.493 39.000 0.014 0.000 0.991 633 F HN 0.045 8.431 8.300 0.296 0.091 0.474 634 Y N 0.114 120.383 120.300 -0.053 0.000 2.224 634 Y HA -0.518 3.898 4.550 -0.223 0.000 0.289 634 Y C 1.699 177.561 175.900 -0.063 0.000 1.146 634 Y CA 3.241 61.228 58.100 -0.188 0.000 1.182 634 Y CB -0.193 38.024 38.460 -0.404 0.000 0.983 634 Y HN -0.113 8.231 8.280 0.107 0.000 0.524 635 R N -1.972 118.454 120.500 -0.123 0.000 2.081 635 R HA -0.406 3.736 4.340 -0.330 0.000 0.235 635 R C 2.625 178.831 176.300 -0.155 0.000 1.131 635 R CA 3.179 59.161 56.100 -0.198 0.000 0.960 635 R CB -0.567 29.664 30.300 -0.115 0.000 0.856 635 R HN -0.237 7.954 8.270 0.011 0.085 0.436 636 I N 0.250 120.797 120.570 -0.038 0.000 2.179 636 I HA -0.538 3.610 4.170 -0.038 0.000 0.242 636 I C 1.804 177.922 176.117 0.002 0.000 1.088 636 I CA 4.234 65.537 61.300 0.004 0.000 1.357 636 I CB -0.286 37.765 38.000 0.086 0.000 1.051 636 I HN -0.122 8.029 8.210 0.023 0.073 0.409 637 Q N -0.486 119.326 119.800 0.020 0.000 2.061 637 Q HA -0.429 3.931 4.340 0.033 0.000 0.204 637 Q C 2.673 178.617 176.000 -0.094 0.000 0.984 637 Q CA 3.580 59.371 55.803 -0.019 0.000 0.846 637 Q CB -0.104 28.611 28.738 -0.039 0.000 0.902 637 Q HN -0.013 8.302 8.270 0.075 0.000 0.421 638 E N -1.122 118.938 120.200 -0.232 0.000 2.106 638 E HA -0.225 4.034 4.350 -0.152 0.000 0.192 638 E C 2.235 178.760 176.600 -0.125 0.000 0.984 638 E CA 1.671 57.934 56.400 -0.228 0.000 0.806 638 E CB -0.485 28.960 29.700 -0.426 0.000 0.750 638 E HN -0.115 8.039 8.360 -0.344 0.000 0.458 639 A N -0.760 121.984 122.820 -0.126 0.000 2.070 639 A HA -0.207 4.064 4.320 -0.082 0.000 0.220 639 A C 1.961 179.522 177.584 -0.038 0.000 1.159 639 A CA 2.502 54.492 52.037 -0.079 0.000 0.656 639 A CB -0.795 18.158 19.000 -0.077 0.000 0.800 639 A HN -0.043 7.943 8.150 -0.158 0.069 0.453 640 M N -5.526 114.056 119.600 -0.029 0.000 2.159 640 M HA -0.294 4.185 4.480 -0.001 0.000 0.263 640 M C 1.339 177.637 176.300 -0.002 0.000 1.063 640 M CA 3.024 58.320 55.300 -0.006 0.000 1.110 640 M CB 0.209 32.812 32.600 0.005 0.000 1.374 640 M HN -0.596 7.504 8.290 -0.042 0.164 0.411 641 K N -4.060 116.336 120.400 -0.006 0.000 2.361 641 K HA 0.016 4.342 4.320 0.009 0.000 0.194 641 K C 0.103 176.710 176.600 0.012 0.000 1.032 641 K CA -0.311 55.980 56.287 0.006 0.000 1.048 641 K CB 0.498 33.005 32.500 0.011 0.000 0.842 641 K HN -0.614 7.503 8.250 -0.020 0.121 0.526 642 L N 2.090 123.315 121.223 0.003 0.000 2.418 642 L HA 0.004 4.366 4.340 0.037 0.000 0.274 642 L C -1.419 175.460 176.870 0.015 0.000 1.135 642 L CA -1.608 53.239 54.840 0.013 0.000 0.870 642 L CB 0.503 42.552 42.059 -0.016 0.000 1.154 642 L HN -0.635 7.392 8.230 -0.013 0.196 0.462 643 P HA 0.061 4.491 4.420 0.018 0.000 0.204 643 P C -0.784 176.529 177.300 0.023 0.000 1.215 643 P CA 0.853 63.967 63.100 0.023 0.000 0.908 643 P CB 0.645 32.362 31.700 0.028 0.000 0.738 644 K N 0.000 120.418 120.400 0.031 0.000 2.780 644 K HA 0.000 4.335 4.320 0.025 0.000 0.191 644 K CA 0.000 56.305 56.287 0.029 0.000 0.838 644 K CB 0.000 32.513 32.500 0.022 0.000 1.064 644 K HN 0.000 8.273 8.250 0.038 0.000 0.543