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_A 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 4.380 4.350 0.049 0.000 0.228 528 T C 0.000 174.752 174.700 0.086 0.000 1.109 528 T CA 0.000 62.135 62.100 0.058 0.000 1.349 528 T CB 0.000 68.905 68.868 0.062 0.000 0.612 529 N N 0.306 119.076 118.700 0.116 0.000 2.535 529 N HA -0.063 4.765 4.740 0.146 0.000 0.317 529 N C -1.975 173.694 175.510 0.266 0.000 0.622 529 N CA 0.766 53.920 53.050 0.173 0.000 1.016 529 N CB 1.017 39.618 38.487 0.190 0.000 2.143 529 N HN 0.120 8.560 8.380 0.099 0.000 1.529 530 Y N 1.408 121.776 120.300 0.113 0.000 2.441 530 Y HA 0.168 4.743 4.550 0.043 0.000 0.345 530 Y C -2.074 173.887 175.900 0.101 0.000 1.129 530 Y CA -0.430 57.732 58.100 0.104 0.000 1.333 530 Y CB 1.322 39.904 38.460 0.204 0.000 1.104 530 Y HN -0.357 8.090 8.280 0.278 0.000 0.551 531 S N 3.939 119.551 115.700 -0.148 0.000 2.584 531 S HA 0.044 4.556 4.470 0.069 0.000 0.273 531 S C -0.835 173.638 174.600 -0.212 0.000 1.311 531 S CA -0.437 57.716 58.200 -0.079 0.000 1.034 531 S CB 0.777 63.929 63.200 -0.079 0.000 0.939 531 S HN -0.145 8.042 8.310 -0.205 0.000 0.513 532 F N 1.132 120.953 119.950 -0.215 0.000 2.480 532 F HA 0.102 4.494 4.527 -0.225 0.000 0.329 532 F C -0.232 175.479 175.800 -0.147 0.000 1.091 532 F CA -0.324 57.555 58.000 -0.202 0.000 0.972 532 F CB 1.790 40.661 39.000 -0.216 0.000 1.150 532 F HN 0.059 8.476 8.300 0.195 0.000 0.467 533 R N 4.135 124.629 120.500 -0.010 0.000 2.513 533 R HA 0.303 4.640 4.340 -0.005 0.000 0.301 533 R C -0.713 175.592 176.300 0.008 0.000 0.968 533 R CA -0.761 55.329 56.100 -0.017 0.000 0.872 533 R CB 2.165 32.430 30.300 -0.060 0.000 1.177 533 R HN 0.324 8.540 8.270 -0.090 0.000 0.444 534 T N 3.725 118.282 114.554 0.005 0.000 2.727 534 T HA -0.046 4.316 4.350 0.020 0.000 0.295 534 T C 0.009 174.716 174.700 0.013 0.000 0.915 534 T CA 0.045 62.149 62.100 0.007 0.000 1.066 534 T CB 0.229 69.088 68.868 -0.016 0.000 0.891 534 T HN 0.112 8.350 8.240 -0.003 0.000 0.516 535 L N 5.615 126.857 121.223 0.032 0.000 2.360 535 L HA 0.288 4.640 4.340 0.020 0.000 0.271 535 L C -0.199 176.705 176.870 0.056 0.000 1.057 535 L CA -0.442 54.419 54.840 0.036 0.000 0.803 535 L CB 1.877 43.960 42.059 0.039 0.000 1.207 535 L HN 0.138 8.397 8.230 0.047 0.000 0.445 536 T N 2.531 117.112 114.554 0.046 0.000 2.728 536 T HA 0.102 4.485 4.350 0.055 0.000 0.296 536 T C -0.379 174.369 174.700 0.080 0.000 0.940 536 T CA -0.050 62.082 62.100 0.052 0.000 1.013 536 T CB 0.322 69.206 68.868 0.027 0.000 0.912 536 T HN 0.038 8.297 8.240 0.032 0.000 0.484 537 L N 6.447 127.747 121.223 0.128 0.000 2.316 537 L HA 0.308 4.733 4.340 0.141 0.000 0.280 537 L C -0.288 176.673 176.870 0.153 0.000 1.006 537 L CA -1.158 53.798 54.840 0.193 0.000 0.836 537 L CB 1.083 43.379 42.059 0.394 0.000 1.221 537 L HN 0.300 8.605 8.230 0.125 0.000 0.418 538 S N 4.734 120.497 115.700 0.104 0.000 2.593 538 S HA 0.137 4.620 4.470 0.023 0.000 0.269 538 S C 1.041 175.695 174.600 0.091 0.000 1.334 538 S CA -0.640 57.596 58.200 0.060 0.000 1.015 538 S CB 1.049 64.275 63.200 0.042 0.000 0.912 538 S HN 0.263 8.630 8.310 0.094 0.000 0.541 539 T N 2.201 116.775 114.554 0.032 0.000 2.653 539 T HA -0.372 3.986 4.350 0.012 0.000 0.268 539 T C 1.708 176.474 174.700 0.110 0.000 1.035 539 T CA 3.771 65.897 62.100 0.043 0.000 1.154 539 T CB -0.974 67.895 68.868 0.001 0.000 0.862 539 T HN 0.383 8.623 8.240 0.001 0.000 0.441 540 A N -0.156 122.709 122.820 0.076 0.000 1.898 540 A HA -0.131 4.228 4.320 0.066 0.000 0.216 540 A C 1.997 179.630 177.584 0.081 0.000 1.181 540 A CA 3.044 55.122 52.037 0.068 0.000 0.620 540 A CB -0.445 18.578 19.000 0.040 0.000 0.819 540 A HN -0.017 8.166 8.150 0.054 0.000 0.442 541 E N -0.888 119.365 120.200 0.088 0.000 2.152 541 E HA -0.277 4.101 4.350 0.045 0.000 0.192 541 E C 2.083 178.750 176.600 0.111 0.000 0.983 541 E CA 2.499 58.945 56.400 0.077 0.000 0.818 541 E CB -0.231 29.507 29.700 0.064 0.000 0.758 541 E HN -0.376 8.035 8.360 0.084 0.000 0.467 542 Y N 1.104 121.422 120.300 0.030 0.000 2.097 542 Y HA -0.431 4.153 4.550 0.057 0.000 0.282 542 Y C 1.611 177.539 175.900 0.046 0.000 1.152 542 Y CA 4.402 62.529 58.100 0.045 0.000 1.136 542 Y CB 0.102 38.586 38.460 0.040 0.000 0.975 542 Y HN 0.767 9.073 8.280 0.260 0.130 0.498 543 T N -2.116 112.534 114.554 0.160 0.000 2.867 543 T HA -0.396 3.965 4.350 0.019 0.000 0.268 543 T C 2.202 176.911 174.700 0.015 0.000 1.057 543 T CA 3.614 65.753 62.100 0.066 0.000 1.136 543 T CB -0.966 67.963 68.868 0.101 0.000 0.874 543 T HN -0.389 7.998 8.240 0.244 0.000 0.466 544 K N 2.161 122.580 120.400 0.032 0.000 2.026 544 K HA -0.259 4.084 4.320 0.038 0.000 0.208 544 K C 2.643 179.276 176.600 0.054 0.000 1.048 544 K CA 3.370 59.676 56.287 0.031 0.000 0.929 544 K CB -0.168 32.340 32.500 0.014 0.000 0.713 544 K HN -0.815 7.362 8.250 0.052 0.105 0.439 545 V N -0.110 119.820 119.914 0.026 0.000 2.379 545 V HA -0.429 3.802 4.120 0.185 0.000 0.245 545 V C 1.709 177.858 176.094 0.093 0.000 1.044 545 V CA 4.162 66.518 62.300 0.094 0.000 1.036 545 V CB -0.008 31.833 31.823 0.029 0.000 0.664 545 V HN -0.160 8.027 8.190 -0.004 0.000 0.453 546 V N 0.172 120.028 119.914 -0.096 0.000 2.287 546 V HA -0.573 3.460 4.120 -0.145 0.000 0.248 546 V C 1.911 177.963 176.094 -0.070 0.000 1.053 546 V CA 5.083 67.290 62.300 -0.155 0.000 1.027 546 V CB -0.507 31.132 31.823 -0.307 0.000 0.646 546 V HN 0.057 8.141 8.190 -0.177 0.000 0.447 547 E N -1.104 119.084 120.200 -0.021 0.000 2.106 547 E HA -0.328 3.998 4.350 -0.040 0.000 0.192 547 E C 2.242 178.869 176.600 0.043 0.000 0.984 547 E CA 3.027 59.427 56.400 0.000 0.000 0.806 547 E CB 0.031 29.743 29.700 0.020 0.000 0.750 547 E HN -0.462 7.887 8.360 -0.018 0.000 0.458 548 F N 1.368 121.299 119.950 -0.032 0.000 2.069 548 F HA -0.338 4.189 4.527 -0.001 0.000 0.298 548 F C 1.540 177.346 175.800 0.010 0.000 1.113 548 F CA 3.245 61.240 58.000 -0.007 0.000 1.214 548 F CB -0.077 38.920 39.000 -0.005 0.000 0.978 548 F HN -0.658 7.704 8.300 0.233 0.078 0.474 549 L N -2.647 118.300 121.223 -0.461 0.000 2.217 549 L HA -0.370 3.434 4.340 -0.894 0.000 0.211 549 L C 2.050 178.757 176.870 -0.273 0.000 1.107 549 L CA 2.372 56.899 54.840 -0.521 0.000 0.783 549 L CB -0.540 41.383 42.059 -0.227 0.000 0.919 549 L HN -0.118 8.077 8.230 -0.058 0.000 0.442 550 A N -0.211 122.503 122.820 -0.176 0.000 1.933 550 A HA -0.256 3.983 4.320 -0.134 0.000 0.218 550 A C 2.157 179.677 177.584 -0.107 0.000 1.175 550 A CA 2.923 54.882 52.037 -0.131 0.000 0.628 550 A CB -0.615 18.317 19.000 -0.113 0.000 0.814 550 A HN -0.098 7.857 8.150 -0.144 0.109 0.444 551 R N -3.311 117.125 120.500 -0.107 0.000 2.092 551 R HA -0.317 3.999 4.340 -0.040 0.000 0.231 551 R C 2.620 178.885 176.300 -0.059 0.000 1.119 551 R CA 2.775 58.837 56.100 -0.063 0.000 0.970 551 R CB -0.847 29.434 30.300 -0.032 0.000 0.864 551 R HN -0.225 7.872 8.270 -0.124 0.099 0.440 552 E N -1.102 119.024 120.200 -0.123 0.000 2.106 552 E HA -0.258 4.114 4.350 0.037 0.000 0.192 552 E C 1.081 177.717 176.600 0.060 0.000 0.984 552 E CA 2.874 59.267 56.400 -0.012 0.000 0.806 552 E CB -0.215 29.449 29.700 -0.061 0.000 0.750 552 E HN -0.778 7.333 8.360 -0.238 0.107 0.458 553 A N -2.256 120.540 122.820 -0.040 0.000 1.970 553 A HA -0.219 4.079 4.320 -0.036 0.000 0.216 553 A C 1.989 179.578 177.584 0.008 0.000 1.170 553 A CA 2.757 54.774 52.037 -0.032 0.000 0.645 553 A CB -0.125 18.836 19.000 -0.064 0.000 0.816 553 A HN 0.048 8.059 8.150 -0.096 0.081 0.447 554 K N -1.683 118.712 120.400 -0.010 0.000 2.001 554 K HA -0.183 4.139 4.320 0.004 0.000 0.208 554 K C 0.525 177.142 176.600 0.028 0.000 1.048 554 K CA 3.091 59.379 56.287 0.002 0.000 0.932 554 K CB 0.577 33.067 32.500 -0.017 0.000 0.715 554 K HN -0.050 7.996 8.250 -0.034 0.184 0.437 555 V N -0.401 119.532 119.914 0.031 0.000 2.383 555 V HA 0.102 4.245 4.120 0.039 0.000 0.275 555 V C -2.467 173.671 176.094 0.073 0.000 1.036 555 V CA -3.548 58.777 62.300 0.043 0.000 0.889 555 V CB -0.532 31.310 31.823 0.031 0.000 0.985 555 V HN -0.498 7.704 8.190 0.021 0.000 0.459 556 P HA -0.131 4.379 4.420 0.150 0.000 0.261 556 P C -1.043 176.321 177.300 0.107 0.000 1.183 556 P CA 0.686 63.851 63.100 0.109 0.000 0.761 556 P CB 0.191 31.936 31.700 0.076 0.000 0.785 557 R N 2.152 122.755 120.500 0.172 0.000 2.478 557 R HA 0.154 4.494 4.340 0.000 0.000 0.377 557 R C -1.617 174.613 176.300 -0.116 0.000 0.853 557 R CA -0.089 56.027 56.100 0.027 0.000 1.113 557 R CB 1.618 31.900 30.300 -0.031 0.000 1.725 557 R HN 0.355 8.813 8.270 0.313 0.000 0.524 558 Y N -0.875 119.462 120.300 0.062 0.000 2.346 558 Y HA 0.199 4.810 4.550 0.102 0.000 0.332 558 Y C -0.144 175.821 175.900 0.108 0.000 0.985 558 Y CA -1.098 57.061 58.100 0.098 0.000 1.112 558 Y CB 1.725 40.255 38.460 0.117 0.000 1.170 558 Y HN -0.362 8.110 8.280 0.320 0.000 0.447 559 T N 3.908 118.601 114.554 0.232 0.000 3.037 559 T HA -0.076 4.353 4.350 0.133 0.000 0.252 559 T C 0.628 175.450 174.700 0.203 0.000 1.073 559 T CA 1.586 63.788 62.100 0.170 0.000 1.091 559 T CB 0.122 69.057 68.868 0.112 0.000 0.935 559 T HN 0.432 8.793 8.240 0.202 0.000 0.488 560 W N 2.855 124.224 121.300 0.116 0.000 2.388 560 W HA -0.128 4.576 4.660 0.073 0.000 0.294 560 W C -1.115 175.456 176.519 0.087 0.000 1.212 560 W CA 2.381 59.787 57.345 0.102 0.000 1.271 560 W CB 0.564 30.102 29.460 0.129 0.000 1.126 560 W HN -0.563 7.899 8.180 0.470 0.000 0.535 561 V N -3.931 116.208 119.914 0.375 0.000 2.569 561 V HA 0.434 4.588 4.120 0.058 0.000 0.301 561 V C -2.490 173.685 176.094 0.135 0.000 1.044 561 V CA -3.805 58.616 62.300 0.202 0.000 0.874 561 V CB 2.935 34.927 31.823 0.282 0.000 1.002 561 V HN -0.412 8.060 8.190 0.470 0.000 0.424 562 P HA 0.250 4.873 4.420 0.074 -0.159 0.262 562 P C -0.521 176.813 177.300 0.057 0.000 1.455 562 P CA -0.217 62.911 63.100 0.048 0.000 1.217 562 P CB -1.017 30.683 31.700 -0.001 0.000 1.625 563 T N 4.241 118.845 114.554 0.084 0.000 3.043 563 T HA -0.237 4.164 4.350 0.084 0.000 0.263 563 T C 1.456 176.216 174.700 0.101 0.000 1.094 563 T CA 2.332 64.478 62.100 0.077 0.000 1.127 563 T CB -0.544 68.333 68.868 0.014 0.000 0.905 563 T HN -0.017 8.294 8.240 0.118 0.000 0.490 564 Q N 1.465 121.322 119.800 0.095 0.000 2.096 564 Q HA -0.284 4.109 4.340 0.087 0.000 0.204 564 Q C 1.640 177.707 176.000 0.112 0.000 0.982 564 Q CA 2.886 58.742 55.803 0.087 0.000 0.850 564 Q CB -1.532 27.242 28.738 0.061 0.000 0.901 564 Q HN 0.363 8.660 8.270 0.095 0.030 0.422 565 V N -2.047 117.934 119.914 0.112 0.000 2.591 565 V HA -0.225 4.013 4.120 0.198 0.000 0.249 565 V C 1.095 177.332 176.094 0.238 0.000 1.053 565 V CA 1.528 63.931 62.300 0.173 0.000 1.068 565 V CB -0.039 31.849 31.823 0.108 0.000 0.689 565 V HN -0.633 7.599 8.190 0.084 0.009 0.462 566 V N -0.332 119.702 119.914 0.200 0.000 2.358 566 V HA -0.416 3.879 4.120 0.292 0.000 0.246 566 V C 2.193 178.509 176.094 0.370 0.000 1.047 566 V CA 4.047 66.528 62.300 0.303 0.000 1.035 566 V CB -0.314 31.703 31.823 0.323 0.000 0.658 566 V HN -0.677 7.484 8.190 0.152 0.120 0.452 567 S N -1.471 114.364 115.700 0.224 0.000 2.515 567 S HA -0.229 4.266 4.470 0.041 0.000 0.231 567 S C 0.170 174.841 174.600 0.119 0.000 0.987 567 S CA 2.482 60.749 58.200 0.112 0.000 0.936 567 S CB 0.219 63.452 63.200 0.055 0.000 0.766 567 S HN -0.096 8.327 8.310 0.188 0.000 0.528 568 H N 0.545 119.668 119.070 0.089 0.000 2.512 568 H HA 0.010 4.589 4.556 0.040 0.000 0.279 568 H C -0.492 174.891 175.328 0.091 0.000 0.999 568 H CA 0.886 56.973 56.048 0.065 0.000 1.283 568 H CB 0.387 30.180 29.762 0.052 0.000 1.421 568 H HN -0.855 7.415 8.280 0.283 0.180 0.554 569 I N 1.025 121.537 120.570 -0.096 0.000 2.496 569 I HA -0.201 3.758 4.170 -0.352 0.000 0.285 569 I C -0.700 175.444 176.117 0.046 0.000 1.080 569 I CA 0.216 61.465 61.300 -0.084 0.000 1.404 569 I CB 0.609 38.701 38.000 0.154 0.000 1.403 569 I HN -0.780 7.347 8.210 0.134 0.164 0.539 570 L N 6.810 128.025 121.223 -0.014 0.000 2.278 570 L HA 0.352 4.692 4.340 0.000 0.000 0.287 570 L C -0.400 176.540 176.870 0.117 0.000 1.072 570 L CA -3.053 51.800 54.840 0.023 0.000 0.819 570 L CB 0.238 42.288 42.059 -0.015 0.000 1.176 570 L HN 0.224 8.401 8.230 -0.089 0.000 0.435 571 P HA 0.087 4.738 4.420 0.385 0.000 0.236 571 P C -0.149 177.228 177.300 0.129 0.000 1.172 571 P CA 1.221 64.478 63.100 0.262 0.000 0.759 571 P CB -0.052 31.788 31.700 0.233 0.000 0.843 572 T N -6.912 107.688 114.554 0.075 0.000 3.067 572 T HA -0.178 4.206 4.350 0.057 0.000 0.261 572 T C 1.249 175.977 174.700 0.047 0.000 1.110 572 T CA 2.050 64.181 62.100 0.052 0.000 1.113 572 T CB -0.537 68.349 68.868 0.029 0.000 0.917 572 T HN -0.269 7.880 8.240 0.063 0.128 0.499 573 E N -0.546 119.680 120.200 0.044 0.000 2.250 573 E HA -0.039 4.326 4.350 0.025 0.000 0.192 573 E C 0.722 177.342 176.600 0.033 0.000 0.986 573 E CA 1.014 57.431 56.400 0.028 0.000 0.849 573 E CB 0.857 30.563 29.700 0.010 0.000 0.797 573 E HN -0.213 8.030 8.360 0.053 0.149 0.482 574 G N -2.135 106.689 108.800 0.040 0.000 2.253 574 G HA2 -0.182 3.808 3.960 0.051 0.000 0.190 574 G HA3 -0.182 3.796 3.960 0.031 0.000 0.190 574 G C -2.230 172.646 174.900 -0.041 0.000 1.274 574 G CA -0.437 44.679 45.100 0.026 0.000 1.275 574 G HN -0.600 7.723 8.290 0.056 0.000 0.518 575 L N -0.802 120.360 121.223 -0.102 0.000 3.086 575 L HA 0.464 4.672 4.340 -0.219 0.000 0.274 575 L C 0.586 177.350 176.870 -0.175 0.000 1.184 575 L CA 0.431 55.148 54.840 -0.205 0.000 1.002 575 L CB 0.302 42.134 42.059 -0.378 0.000 1.383 575 L HN 0.140 8.326 8.230 -0.072 0.000 0.582 576 E N 1.793 121.917 120.200 -0.127 0.000 2.058 576 E HA -0.486 3.769 4.350 -0.158 0.000 0.194 576 E C 1.689 178.224 176.600 -0.108 0.000 0.997 576 E CA 3.487 59.816 56.400 -0.118 0.000 0.801 576 E CB -0.968 28.691 29.700 -0.069 0.000 0.746 576 E HN 0.261 8.568 8.360 -0.088 0.000 0.450 577 R N -0.435 120.023 120.500 -0.070 0.000 2.092 577 R HA -0.207 4.098 4.340 -0.058 0.000 0.231 577 R C 2.110 178.365 176.300 -0.076 0.000 1.119 577 R CA 1.826 57.893 56.100 -0.054 0.000 0.970 577 R CB -0.601 29.684 30.300 -0.025 0.000 0.864 577 R HN 0.022 8.259 8.270 -0.056 0.000 0.440 578 F N 0.656 120.450 119.950 -0.260 0.000 2.126 578 F HA -0.307 4.061 4.527 -0.265 0.000 0.299 578 F C 1.319 176.920 175.800 -0.331 0.000 1.096 578 F CA 3.357 61.155 58.000 -0.337 0.000 1.255 578 F CB -0.185 38.493 39.000 -0.536 0.000 0.997 578 F HN -0.182 8.035 8.300 -0.004 0.081 0.479 579 L N -2.416 118.541 121.223 -0.443 0.000 2.056 579 L HA -0.283 3.571 4.340 -0.811 0.000 0.207 579 L C 2.614 179.246 176.870 -0.396 0.000 1.078 579 L CA 2.436 56.953 54.840 -0.537 0.000 0.749 579 L CB -1.623 40.205 42.059 -0.386 0.000 0.901 579 L HN 0.349 8.440 8.230 -0.231 0.000 0.433 580 T N 1.366 115.765 114.554 -0.258 0.000 2.788 580 T HA -0.379 3.881 4.350 -0.150 0.000 0.268 580 T C 2.228 176.817 174.700 -0.186 0.000 1.044 580 T CA 4.647 66.644 62.100 -0.173 0.000 1.139 580 T CB -0.408 68.397 68.868 -0.104 0.000 0.867 580 T HN -0.174 7.859 8.240 -0.224 0.072 0.454 581 A N 0.999 123.684 122.820 -0.225 0.000 1.940 581 A HA -0.140 4.112 4.320 -0.112 0.000 0.219 581 A C 1.035 178.475 177.584 -0.240 0.000 1.176 581 A CA 2.710 54.630 52.037 -0.194 0.000 0.631 581 A CB -0.443 18.445 19.000 -0.188 0.000 0.814 581 A HN 0.062 7.961 8.150 -0.251 0.100 0.446 582 I N -9.972 110.375 120.570 -0.372 0.000 3.928 582 I HA 0.223 4.238 4.170 -0.258 0.000 0.335 582 I C -1.077 174.892 176.117 -0.248 0.000 1.325 582 I CA -1.390 59.699 61.300 -0.351 0.000 1.107 582 I CB 0.017 37.675 38.000 -0.570 0.000 1.014 582 I HN -0.802 7.000 8.210 -0.483 0.118 0.400 583 K N -2.045 118.232 120.400 -0.205 0.000 3.161 583 K HA -0.394 3.862 4.320 -0.107 0.000 0.270 583 K C -1.154 175.402 176.600 -0.073 0.000 1.115 583 K CA 0.614 56.831 56.287 -0.117 0.000 0.789 583 K CB -2.711 29.741 32.500 -0.080 0.000 1.256 583 K HN -0.155 7.739 8.250 -0.227 0.221 0.492 584 A N -1.682 121.058 122.820 -0.134 0.000 3.282 584 A HA 0.450 4.854 4.320 0.140 0.000 0.287 584 A C 0.005 177.588 177.584 -0.001 0.000 1.366 584 A CA -1.343 50.683 52.037 -0.018 0.000 1.069 584 A CB -0.613 18.284 19.000 -0.171 0.000 1.109 584 A HN 0.428 8.314 8.150 -0.238 0.121 0.638 585 G N -0.329 108.481 108.800 0.017 0.000 2.509 585 G HA2 -0.301 3.644 3.960 -0.024 0.000 0.218 585 G HA3 -0.301 3.669 3.960 0.017 0.000 0.218 585 G C -0.154 174.792 174.900 0.077 0.000 1.124 585 G CA 1.906 47.017 45.100 0.019 0.000 0.776 585 G HN -0.106 8.113 8.290 0.015 0.080 0.547 586 H N -0.674 118.406 119.070 0.017 0.000 2.557 586 H HA 0.137 4.702 4.556 0.015 0.000 0.281 586 H C 1.018 176.376 175.328 0.051 0.000 0.990 586 H CA 0.855 56.918 56.048 0.024 0.000 1.278 586 H CB 0.752 30.522 29.762 0.014 0.000 1.451 586 H HN -0.292 8.083 8.280 0.233 0.045 0.516 587 D N 1.064 121.339 120.400 -0.208 0.000 2.269 587 D HA -0.148 4.161 4.640 -0.552 0.000 0.208 587 D C 1.514 177.863 176.300 0.081 0.000 0.963 587 D CA 3.289 57.182 54.000 -0.179 0.000 0.864 587 D CB -0.211 40.716 40.800 0.212 0.000 0.936 587 D HN 0.291 8.726 8.370 0.110 0.000 0.505 588 S N 0.681 116.439 115.700 0.097 0.000 2.419 588 S HA -0.288 4.325 4.470 0.239 0.000 0.235 588 S C 1.814 176.525 174.600 0.186 0.000 1.019 588 S CA 3.407 61.689 58.200 0.137 0.000 0.982 588 S CB -0.640 62.517 63.200 -0.071 0.000 0.789 588 S HN -0.428 7.863 8.310 0.023 0.034 0.490 589 V N 2.366 122.299 119.914 0.032 0.000 2.490 589 V HA -0.345 3.794 4.120 0.031 0.000 0.250 589 V C 1.072 177.156 176.094 -0.016 0.000 1.061 589 V CA 3.303 65.603 62.300 -0.001 0.000 1.064 589 V CB -0.169 31.621 31.823 -0.056 0.000 0.670 589 V HN -0.745 7.378 8.190 -0.040 0.043 0.461 590 L N -2.104 119.062 121.223 -0.095 0.000 2.083 590 L HA -0.232 4.000 4.340 -0.180 0.000 0.209 590 L C 2.636 179.358 176.870 -0.246 0.000 1.083 590 L CA 2.156 56.857 54.840 -0.231 0.000 0.752 590 L CB -1.950 39.857 42.059 -0.419 0.000 0.899 590 L HN -0.385 7.651 8.230 -0.105 0.131 0.433 591 F N -1.667 118.172 119.950 -0.186 0.000 2.146 591 F HA -0.408 4.005 4.527 -0.190 0.000 0.298 591 F C 2.455 178.212 175.800 -0.073 0.000 1.096 591 F CA 4.361 62.262 58.000 -0.166 0.000 1.275 591 F CB -0.960 37.926 39.000 -0.189 0.000 1.008 591 F HN -0.861 7.463 8.300 0.237 0.118 0.480 592 N N -0.566 118.257 118.700 0.207 0.000 2.149 592 N HA -0.412 4.577 4.740 0.414 0.000 0.188 592 N C 1.993 177.595 175.510 0.153 0.000 1.019 592 N CA 3.727 56.919 53.050 0.236 0.000 0.857 592 N CB 0.037 38.624 38.487 0.167 0.000 0.997 592 N HN -0.315 8.123 8.380 0.216 0.072 0.426 593 A N -1.876 120.977 122.820 0.055 0.000 1.933 593 A HA -0.204 4.138 4.320 0.036 0.000 0.218 593 A C 1.520 179.102 177.584 -0.003 0.000 1.175 593 A CA 2.513 54.558 52.037 0.015 0.000 0.628 593 A CB -0.458 18.522 19.000 -0.033 0.000 0.814 593 A HN -0.052 8.109 8.150 0.032 0.008 0.444 594 N N -3.840 114.835 118.700 -0.041 0.000 2.467 594 N HA -0.047 4.660 4.740 -0.055 0.000 0.184 594 N C 0.049 175.513 175.510 -0.075 0.000 1.106 594 N CA -0.565 52.445 53.050 -0.066 0.000 0.892 594 N CB 0.634 39.054 38.487 -0.111 0.000 0.969 594 N HN -0.620 7.618 8.380 -0.052 0.110 0.454 595 G N -1.524 107.224 108.800 -0.086 0.000 2.132 595 G HA2 -0.283 3.577 3.960 -0.167 0.000 0.228 595 G HA3 -0.283 3.554 3.960 -0.206 0.000 0.228 595 G C -0.439 174.019 174.900 -0.737 0.000 1.000 595 G CA 0.144 45.060 45.100 -0.307 0.000 0.693 595 G HN -0.638 7.458 8.290 -0.005 0.191 0.515 596 I N 1.972 122.300 120.570 -0.402 0.000 2.282 596 I HA -0.010 3.961 4.170 -0.331 0.000 0.290 596 I C -1.742 174.270 176.117 -0.175 0.000 1.090 596 I CA -0.108 61.037 61.300 -0.259 0.000 1.231 596 I CB -0.461 37.578 38.000 0.065 0.000 1.434 596 I HN 0.078 8.060 8.210 -0.168 0.128 0.487 597 Y N 0.561 120.892 120.300 0.051 0.000 2.954 597 Y HA 0.236 4.773 4.550 -0.023 0.000 0.267 597 Y C -1.524 174.382 175.900 0.011 0.000 1.093 597 Y CA -2.262 55.843 58.100 0.010 0.000 1.257 597 Y CB 0.071 38.535 38.460 0.007 0.000 1.317 597 Y HN -0.360 7.536 8.280 -0.640 0.000 0.587 598 T N -1.036 113.594 114.554 0.127 0.000 2.864 598 T HA 0.267 4.712 4.350 0.158 0.000 0.289 598 T C -1.218 173.533 174.700 0.084 0.000 1.082 598 T CA -1.983 60.198 62.100 0.134 0.000 1.009 598 T CB 2.602 71.558 68.868 0.146 0.000 1.234 598 T HN -0.810 7.424 8.240 -0.011 0.000 0.526 599 M N 2.493 122.145 119.600 0.087 0.000 2.211 599 M HA -0.265 4.341 4.480 0.104 -0.063 0.356 599 M C 1.134 177.487 176.300 0.087 0.000 1.216 599 M CA 1.530 56.884 55.300 0.089 0.000 1.134 599 M CB 0.860 33.506 32.600 0.077 0.000 1.564 599 M HN 0.323 8.666 8.290 0.089 0.000 0.463 600 G N 5.200 114.063 108.800 0.106 0.000 2.383 600 G HA2 -0.477 3.552 3.960 0.114 0.000 0.229 600 G HA3 -0.477 3.534 3.960 0.085 0.000 0.229 600 G C 0.150 175.122 174.900 0.120 0.000 1.089 600 G CA 0.643 45.806 45.100 0.106 0.000 0.640 600 G HN 0.520 8.886 8.290 0.127 0.000 0.510 601 D N 3.057 123.517 120.400 0.099 0.000 2.097 601 D HA -0.259 4.432 4.640 0.086 0.000 0.195 601 D C 1.291 177.690 176.300 0.164 0.000 0.989 601 D CA 3.603 57.657 54.000 0.091 0.000 0.827 601 D CB -0.014 40.795 40.800 0.015 0.000 0.966 601 D HN -0.254 8.059 8.370 0.083 0.107 0.456 602 M N -1.998 117.725 119.600 0.205 0.000 2.117 602 M HA -0.226 4.494 4.480 0.401 0.000 0.262 602 M C 2.006 178.561 176.300 0.425 0.000 1.065 602 M CA 3.887 59.408 55.300 0.368 0.000 1.114 602 M CB -1.354 31.450 32.600 0.338 0.000 1.361 602 M HN -0.777 7.608 8.290 0.159 0.000 0.408 603 I N 0.785 121.530 120.570 0.292 0.000 2.252 603 I HA -0.462 3.823 4.170 0.192 0.000 0.245 603 I C 1.614 177.899 176.117 0.281 0.000 1.102 603 I CA 4.190 65.652 61.300 0.269 0.000 1.385 603 I CB -0.455 37.702 38.000 0.262 0.000 1.064 603 I HN -0.431 7.929 8.210 0.251 0.000 0.414 604 R N 0.318 120.951 120.500 0.221 0.000 2.073 604 R HA -0.448 3.990 4.340 0.163 0.000 0.234 604 R C 1.953 178.357 176.300 0.173 0.000 1.134 604 R CA 3.771 59.973 56.100 0.171 0.000 0.952 604 R CB -0.298 30.077 30.300 0.125 0.000 0.850 604 R HN 0.455 8.731 8.270 0.201 0.115 0.433 605 E N -1.123 119.211 120.200 0.224 0.000 2.153 605 E HA -0.259 4.227 4.350 0.227 0.000 0.194 605 E C 2.153 178.911 176.600 0.264 0.000 0.988 605 E CA 2.449 59.002 56.400 0.255 0.000 0.811 605 E CB -0.727 29.146 29.700 0.287 0.000 0.746 605 E HN 0.301 8.692 8.360 0.236 0.110 0.466 606 F N 0.267 120.278 119.950 0.102 0.000 2.186 606 F HA -0.234 4.359 4.527 0.014 -0.058 0.299 606 F C 1.374 177.090 175.800 -0.140 0.000 1.090 606 F CA 3.036 60.997 58.000 -0.065 0.000 1.307 606 F CB 0.393 39.182 39.000 -0.351 0.000 1.019 606 F HN -0.498 7.930 8.300 0.403 0.114 0.489 607 E N -1.496 118.700 120.200 -0.007 0.000 2.107 607 E HA -0.246 3.978 4.350 -0.211 0.000 0.191 607 E C 1.509 178.029 176.600 -0.135 0.000 0.982 607 E CA 2.094 58.443 56.400 -0.085 0.000 0.809 607 E CB 0.229 29.975 29.700 0.077 0.000 0.756 607 E HN -0.343 8.021 8.360 0.162 0.093 0.459 608 K N -3.015 117.331 120.400 -0.090 0.000 2.076 608 K HA -0.151 4.054 4.320 -0.191 0.000 0.204 608 K C 1.425 177.806 176.600 -0.364 0.000 1.051 608 K CA 2.561 58.732 56.287 -0.193 0.000 0.949 608 K CB 0.795 33.218 32.500 -0.128 0.000 0.726 608 K HN -0.053 8.194 8.250 -0.004 0.000 0.443 609 H N -4.508 114.496 119.070 -0.109 0.000 2.258 609 H HA 0.150 4.636 4.556 -0.116 0.000 0.250 609 H C 0.268 175.442 175.328 -0.257 0.000 0.908 609 H CA 1.498 57.470 56.048 -0.127 0.000 1.096 609 H CB 3.547 33.281 29.762 -0.045 0.000 1.422 609 H HN -0.101 8.062 8.280 -0.005 0.114 0.469 610 N N -2.073 116.516 118.700 -0.185 0.000 2.849 610 N HA -0.377 3.966 4.740 -0.715 -0.032 0.200 610 N C -1.068 174.295 175.510 -0.245 0.000 1.129 610 N CA 3.585 56.298 53.050 -0.562 0.000 1.320 610 N CB -1.685 36.225 38.487 -0.960 0.000 0.945 610 N HN 0.091 8.465 8.380 -0.010 0.000 0.554 611 D N -3.053 117.292 120.400 -0.091 0.000 2.434 611 D HA 0.039 4.704 4.640 0.042 0.000 0.232 611 D C 0.878 177.294 176.300 0.193 0.000 1.166 611 D CA -0.850 53.174 54.000 0.042 0.000 0.830 611 D CB -0.620 40.174 40.800 -0.010 0.000 0.960 611 D HN 0.237 8.444 8.370 -0.052 0.132 0.497 612 I N -0.317 120.421 120.570 0.281 0.000 2.118 612 I HA -0.503 3.710 4.170 0.073 0.000 0.241 612 I C 1.282 177.530 176.117 0.217 0.000 1.070 612 I CA 3.682 65.135 61.300 0.255 0.000 1.327 612 I CB -0.317 37.951 38.000 0.446 0.000 1.034 612 I HN -0.289 7.984 8.210 0.311 0.123 0.405 613 F N -1.798 118.139 119.950 -0.022 0.000 2.126 613 F HA -0.413 3.843 4.527 -0.451 0.000 0.299 613 F C 2.253 177.952 175.800 -0.168 0.000 1.096 613 F CA 2.854 60.703 58.000 -0.252 0.000 1.255 613 F CB -1.153 37.587 39.000 -0.434 0.000 0.997 613 F HN -0.182 8.611 8.300 0.822 0.000 0.479 614 E N -0.880 119.458 120.200 0.229 0.000 2.106 614 E HA -0.325 4.082 4.350 0.095 0.000 0.192 614 E C 2.593 179.205 176.600 0.020 0.000 0.984 614 E CA 2.742 59.224 56.400 0.136 0.000 0.806 614 E CB -0.313 29.516 29.700 0.215 0.000 0.750 614 E HN -0.391 8.228 8.360 0.430 0.000 0.458 615 R N -1.477 119.020 120.500 -0.006 0.000 2.073 615 R HA -0.214 4.085 4.340 -0.069 0.000 0.229 615 R C 2.483 178.708 176.300 -0.126 0.000 1.120 615 R CA 2.637 58.688 56.100 -0.082 0.000 0.967 615 R CB 0.156 30.369 30.300 -0.145 0.000 0.862 615 R HN -0.085 8.008 8.270 0.048 0.205 0.436 616 I N -9.060 111.400 120.570 -0.184 0.000 2.676 616 I HA -0.126 3.923 4.170 -0.202 0.000 0.259 616 I C -0.019 175.959 176.117 -0.232 0.000 1.194 616 I CA 0.739 61.886 61.300 -0.255 0.000 1.473 616 I CB 0.518 38.247 38.000 -0.451 0.000 1.096 616 I HN -0.106 7.893 8.210 -0.178 0.105 0.443 617 G N -1.537 107.143 108.800 -0.200 0.000 2.186 617 G HA2 -0.292 3.605 3.960 -0.105 0.000 0.130 617 G HA3 -0.292 3.580 3.960 -0.147 0.000 0.130 617 G C -0.113 174.673 174.900 -0.191 0.000 1.031 617 G CA -0.576 44.429 45.100 -0.157 0.000 0.697 617 G HN -0.703 7.446 8.290 -0.179 0.034 0.494 618 I N 0.547 120.974 120.570 -0.238 0.000 2.754 618 I HA -0.234 3.903 4.170 -0.301 -0.147 0.285 618 I C -0.438 175.561 176.117 -0.197 0.000 1.166 618 I CA -0.274 60.861 61.300 -0.275 0.000 1.417 618 I CB -0.099 37.713 38.000 -0.313 0.000 1.382 618 I HN -0.068 8.004 8.210 -0.229 0.000 0.588 619 D N 5.129 125.402 120.400 -0.211 0.000 2.401 619 D HA -0.110 4.497 4.640 -0.055 0.000 0.254 619 D C 1.090 177.299 176.300 -0.152 0.000 1.192 619 D CA 0.536 54.462 54.000 -0.122 0.000 0.885 619 D CB 1.303 42.074 40.800 -0.049 0.000 1.147 619 D HN -0.013 8.555 8.370 -0.248 -0.347 0.478 620 S N 7.323 122.991 115.700 -0.054 0.000 2.447 620 S HA -0.194 4.283 4.470 0.012 0.000 0.233 620 S C 1.544 176.152 174.600 0.014 0.000 1.006 620 S CA 3.139 61.340 58.200 0.001 0.000 0.957 620 S CB -0.286 62.938 63.200 0.041 0.000 0.773 620 S HN 0.544 8.837 8.310 -0.030 0.000 0.507 621 S N 2.625 118.324 115.700 -0.002 0.000 2.474 621 S HA -0.117 4.383 4.470 0.051 0.000 0.235 621 S C 0.380 175.000 174.600 0.034 0.000 0.997 621 S CA 2.660 60.875 58.200 0.025 0.000 0.949 621 S CB -0.145 63.064 63.200 0.014 0.000 0.766 621 S HN -0.219 8.344 8.310 -0.019 -0.264 0.517 622 K N -2.603 117.777 120.400 -0.034 0.000 2.501 622 K HA 0.300 4.688 4.320 0.114 0.000 0.204 622 K C -0.790 175.768 176.600 -0.070 0.000 1.067 622 K CA -1.022 55.266 56.287 0.001 0.000 1.060 622 K CB 0.403 32.918 32.500 0.026 0.000 0.873 622 K HN -0.526 7.498 8.250 -0.105 0.163 0.540 623 L N 1.799 122.968 121.223 -0.091 0.000 2.043 623 L HA -0.430 3.767 4.340 -0.238 0.000 0.212 623 L C 0.875 177.804 176.870 0.099 0.000 1.075 623 L CA 3.933 58.747 54.840 -0.043 0.000 0.752 623 L CB -0.038 42.091 42.059 0.117 0.000 0.891 623 L HN -0.675 7.327 8.230 -0.048 0.199 0.432 624 S N -1.242 114.493 115.700 0.058 0.000 2.356 624 S HA -0.442 3.568 4.470 -0.767 0.000 0.223 624 S C 1.800 176.400 174.600 -0.000 0.000 1.032 624 S CA 3.892 61.945 58.200 -0.245 0.000 1.005 624 S CB -0.445 62.660 63.200 -0.158 0.000 0.867 624 S HN 0.223 8.581 8.310 0.097 0.010 0.449 625 K N 2.296 122.899 120.400 0.338 0.000 2.097 625 K HA -0.246 4.478 4.320 0.674 0.000 0.206 625 K C 2.424 179.242 176.600 0.364 0.000 1.049 625 K CA 2.672 59.257 56.287 0.496 0.000 0.933 625 K CB -0.485 32.260 32.500 0.408 0.000 0.717 625 K HN -0.180 8.281 8.250 0.350 0.000 0.442 626 Y N -0.913 119.446 120.300 0.098 0.000 2.163 626 Y HA -0.359 4.257 4.550 0.111 0.000 0.288 626 Y C 2.379 178.329 175.900 0.082 0.000 1.136 626 Y CA 2.645 60.809 58.100 0.106 0.000 1.147 626 Y CB -0.273 38.295 38.460 0.181 0.000 0.987 626 Y HN -0.254 8.377 8.280 0.605 0.011 0.509 627 Y N -2.557 117.904 120.300 0.268 0.000 2.293 627 Y HA -0.416 4.270 4.550 0.227 0.000 0.291 627 Y C 2.286 178.372 175.900 0.311 0.000 1.137 627 Y CA 3.127 61.398 58.100 0.286 0.000 1.202 627 Y CB -0.675 38.051 38.460 0.444 0.000 0.990 627 Y HN 0.321 8.731 8.280 0.217 0.000 0.537 628 E N 0.040 120.432 120.200 0.320 0.000 2.031 628 E HA -0.422 4.063 4.350 0.225 0.000 0.193 628 E C 1.751 178.484 176.600 0.222 0.000 0.994 628 E CA 2.977 59.510 56.400 0.221 0.000 0.800 628 E CB -0.222 29.564 29.700 0.143 0.000 0.752 628 E HN -0.080 8.324 8.360 0.244 0.102 0.447 629 A N -0.714 122.266 122.820 0.267 0.000 1.930 629 A HA -0.165 4.276 4.320 0.202 0.000 0.217 629 A C 2.095 179.989 177.584 0.517 0.000 1.175 629 A CA 2.718 54.948 52.037 0.322 0.000 0.627 629 A CB -0.470 18.670 19.000 0.234 0.000 0.815 629 A HN -0.526 7.782 8.150 0.264 0.000 0.443 630 F N -0.066 120.062 119.950 0.297 0.000 2.134 630 F HA -0.246 4.166 4.527 -0.192 0.000 0.299 630 F C 1.509 177.280 175.800 -0.048 0.000 1.097 630 F CA 1.280 59.287 58.000 0.012 0.000 1.264 630 F CB 0.078 38.987 39.000 -0.151 0.000 1.001 630 F HN -0.336 8.303 8.300 0.590 0.014 0.479 631 L N -2.253 119.045 121.223 0.124 0.000 2.046 631 L HA -0.410 3.769 4.340 -0.268 0.000 0.208 631 L C 2.153 179.043 176.870 0.032 0.000 1.077 631 L CA 3.586 58.428 54.840 0.002 0.000 0.747 631 L CB -1.046 41.121 42.059 0.180 0.000 0.896 631 L HN -0.206 8.207 8.230 0.306 0.000 0.432 632 S N 0.003 115.749 115.700 0.077 0.000 2.382 632 S HA -0.346 4.108 4.470 -0.026 0.000 0.228 632 S C 2.117 176.752 174.600 0.058 0.000 1.027 632 S CA 3.510 61.727 58.200 0.028 0.000 0.991 632 S CB -0.283 62.911 63.200 -0.010 0.000 0.823 632 S HN -0.533 7.849 8.310 0.119 0.000 0.469 633 F N 4.086 124.025 119.950 -0.019 0.000 2.102 633 F HA -0.428 4.085 4.527 -0.023 0.000 0.298 633 F C 1.121 176.857 175.800 -0.106 0.000 1.105 633 F CA 4.038 62.013 58.000 -0.042 0.000 1.239 633 F CB 0.094 39.076 39.000 -0.030 0.000 0.991 633 F HN -0.417 8.068 8.300 0.325 0.010 0.474 634 Y N -0.339 119.858 120.300 -0.173 0.000 2.181 634 Y HA -0.510 3.898 4.550 -0.237 0.000 0.288 634 Y C 1.763 177.542 175.900 -0.202 0.000 1.146 634 Y CA 4.167 62.093 58.100 -0.290 0.000 1.164 634 Y CB 0.122 38.228 38.460 -0.589 0.000 0.982 634 Y HN -0.242 8.056 8.280 0.030 0.000 0.515 635 R N -1.978 118.437 120.500 -0.141 0.000 2.073 635 R HA -0.385 3.806 4.340 -0.248 0.000 0.234 635 R C 2.636 178.787 176.300 -0.248 0.000 1.134 635 R CA 2.572 58.557 56.100 -0.192 0.000 0.952 635 R CB -0.734 29.511 30.300 -0.091 0.000 0.850 635 R HN -0.285 7.975 8.270 -0.017 0.000 0.433 636 I N 0.579 121.003 120.570 -0.243 0.000 2.179 636 I HA -0.547 3.505 4.170 -0.197 0.000 0.242 636 I C 1.832 177.773 176.117 -0.294 0.000 1.088 636 I CA 4.395 65.541 61.300 -0.257 0.000 1.357 636 I CB -0.433 37.388 38.000 -0.300 0.000 1.051 636 I HN -0.068 8.013 8.210 -0.214 0.000 0.409 637 Q N -0.803 118.772 119.800 -0.377 0.000 2.061 637 Q HA -0.406 3.754 4.340 -0.299 0.000 0.204 637 Q C 2.801 178.632 176.000 -0.281 0.000 0.984 637 Q CA 3.628 59.232 55.803 -0.332 0.000 0.846 637 Q CB -0.246 28.298 28.738 -0.325 0.000 0.902 637 Q HN -0.211 7.805 8.270 -0.423 0.000 0.421 638 E N -0.836 119.140 120.200 -0.373 0.000 2.106 638 E HA -0.220 3.992 4.350 -0.230 0.000 0.192 638 E C 2.023 178.521 176.600 -0.171 0.000 0.984 638 E CA 1.994 58.217 56.400 -0.294 0.000 0.806 638 E CB -0.304 29.147 29.700 -0.416 0.000 0.750 638 E HN -0.258 7.810 8.360 -0.487 0.000 0.458 639 A N -1.489 121.223 122.820 -0.180 0.000 2.019 639 A HA -0.265 4.000 4.320 -0.092 0.000 0.219 639 A C 1.857 179.387 177.584 -0.090 0.000 1.164 639 A CA 2.569 54.535 52.037 -0.117 0.000 0.644 639 A CB -0.405 18.524 19.000 -0.118 0.000 0.805 639 A HN 0.128 8.060 8.150 -0.229 0.081 0.449 640 M N -5.906 113.628 119.600 -0.109 0.000 2.319 640 M HA -0.221 4.217 4.480 -0.070 0.000 0.265 640 M C 1.068 177.332 176.300 -0.060 0.000 1.068 640 M CA 2.421 57.671 55.300 -0.084 0.000 1.118 640 M CB 0.277 32.817 32.600 -0.100 0.000 1.395 640 M HN -0.604 7.468 8.290 -0.146 0.130 0.435 641 K N -5.101 115.263 120.400 -0.061 0.000 2.367 641 K HA 0.056 4.358 4.320 -0.029 0.000 0.194 641 K C 0.138 176.729 176.600 -0.014 0.000 1.027 641 K CA -1.177 55.089 56.287 -0.035 0.000 1.075 641 K CB 0.312 32.791 32.500 -0.035 0.000 0.845 641 K HN -0.583 7.472 8.250 -0.084 0.145 0.529 642 L N 3.136 124.349 121.223 -0.016 0.000 2.477 642 L HA -0.006 4.356 4.340 0.036 0.000 0.272 642 L C -1.178 175.697 176.870 0.009 0.000 1.157 642 L CA -1.091 53.755 54.840 0.010 0.000 0.889 642 L CB 0.125 42.183 42.059 -0.001 0.000 1.158 642 L HN -0.612 7.395 8.230 -0.038 0.199 0.473 643 P HA 0.070 4.495 4.420 0.008 0.000 0.224 643 P C -0.515 176.795 177.300 0.017 0.000 1.157 643 P CA -0.138 62.971 63.100 0.014 0.000 0.799 643 P CB 0.314 32.024 31.700 0.016 0.000 0.809 644 K N 0.000 120.415 120.400 0.026 0.000 2.780 644 K HA 0.000 4.340 4.320 0.033 0.000 0.191 644 K CA 0.000 56.303 56.287 0.026 0.000 0.838 644 K CB 0.000 32.510 32.500 0.017 0.000 1.064 644 K HN 0.000 8.242 8.250 0.035 0.029 0.543