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 2cpy_1_A DATA FIRST_RESID 529 DATA SEQUENCE GSSGSSGEGD VNSAKVCAHI TNIPFSITKM DVLQFLEGIP VDENAVHVLV DATA SEQUENCE DNNGQGLGQA LVQFKNEDDA RKSERLHRKK LNGREAFVHV VTLEDMREIE DATA SEQUENCE KNPPAQGKSG PSSG 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 529 G HA2 0.000 nan 3.960 nan 0.000 0.244 529 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 529 G C 0.000 174.900 174.900 0.001 0.000 0.946 529 G CA 0.000 45.100 45.100 0.000 0.000 0.502 530 S N 5.672 121.372 115.700 0.001 0.000 2.393 530 S HA -0.320 4.150 4.470 0.000 0.000 0.234 530 S C 0.289 174.890 174.600 0.001 0.000 1.064 530 S CA 1.688 59.888 58.200 0.001 0.000 1.088 530 S CB 0.142 63.342 63.200 0.001 0.000 0.939 530 S HN 0.342 8.652 8.310 0.000 0.000 0.448 531 S N -0.039 115.662 115.700 0.002 0.000 3.749 531 S HA -0.179 4.292 4.470 0.002 0.000 0.348 531 S C -0.903 173.698 174.600 0.002 0.000 1.045 531 S CA 0.373 58.574 58.200 0.002 0.000 1.051 531 S CB -1.297 61.904 63.200 0.002 0.000 0.898 531 S HN -0.029 8.277 8.310 0.001 0.005 0.472 532 G N -0.600 108.201 108.800 0.002 0.000 3.307 532 G HA2 -0.299 3.661 3.960 0.001 0.000 0.686 532 G HA3 -0.299 3.662 3.960 0.001 0.000 0.686 532 G C -0.779 174.122 174.900 0.001 0.000 0.983 532 G CA -0.412 44.689 45.100 0.001 0.000 0.804 532 G HN -0.652 7.639 8.290 0.001 0.000 0.531 533 S N 1.867 117.568 115.700 0.001 0.000 2.457 533 S HA -0.029 4.442 4.470 0.001 0.000 0.294 533 S C -0.335 174.265 174.600 0.001 0.000 1.201 533 S CA 0.293 58.494 58.200 0.001 0.000 1.112 533 S CB -0.350 62.850 63.200 0.001 0.000 1.018 533 S HN 0.129 8.440 8.310 0.001 0.000 0.511 534 S N 5.931 121.632 115.700 0.001 0.000 2.807 534 S HA 0.127 4.598 4.470 0.001 0.000 0.247 534 S C -0.323 174.278 174.600 0.001 0.000 1.078 534 S CA 0.260 58.461 58.200 0.001 0.000 0.867 534 S CB 0.960 64.160 63.200 0.001 0.000 0.797 534 S HN 0.553 8.864 8.310 0.001 0.000 0.515 535 G N 0.857 109.658 108.800 0.001 0.000 2.944 535 G HA2 -0.180 3.780 3.960 0.001 0.000 0.471 535 G HA3 -0.180 3.780 3.960 0.001 0.000 0.471 535 G C -1.164 173.737 174.900 0.001 0.000 1.388 535 G CA -0.674 44.426 45.100 0.001 0.000 1.087 535 G HN -0.293 7.998 8.290 0.001 0.000 0.596 536 E N 1.674 121.875 120.200 0.001 0.000 2.435 536 E HA -0.077 4.274 4.350 0.002 0.000 0.254 536 E C 0.514 177.115 176.600 0.002 0.000 1.289 536 E CA -0.063 56.338 56.400 0.002 0.000 0.983 536 E CB 0.556 30.257 29.700 0.001 0.000 1.010 536 E HN 0.131 8.492 8.360 0.001 0.000 0.509 537 G N -0.325 108.477 108.800 0.003 0.000 2.352 537 G HA2 -0.182 3.780 3.960 0.003 0.000 0.283 537 G HA3 -0.182 3.780 3.960 0.003 0.000 0.283 537 G C -2.030 172.872 174.900 0.004 0.000 1.308 537 G CA -0.814 44.288 45.100 0.003 0.000 0.892 537 G HN -0.114 8.177 8.290 0.003 0.000 0.504 538 D N 0.681 121.083 120.400 0.004 0.000 2.795 538 D HA -0.228 4.415 4.640 0.005 0.000 0.221 538 D C 0.266 176.569 176.300 0.005 0.000 1.108 538 D CA 0.427 54.430 54.000 0.005 0.000 0.832 538 D CB 0.660 41.462 40.800 0.004 0.000 1.183 538 D HN -0.219 8.153 8.370 0.003 0.000 0.503 539 V N 2.310 122.229 119.914 0.007 0.000 2.628 539 V HA -0.324 3.801 4.120 0.009 0.000 0.282 539 V C -0.199 175.899 176.094 0.007 0.000 0.968 539 V CA 0.478 62.783 62.300 0.008 0.000 1.171 539 V CB -1.679 30.150 31.823 0.011 0.000 0.899 539 V HN 0.164 8.359 8.190 0.008 0.000 0.462 540 N N 7.744 126.448 118.700 0.006 0.000 2.483 540 N HA -0.028 4.715 4.740 0.004 0.000 0.267 540 N C -0.623 174.890 175.510 0.005 0.000 0.998 540 N CA -0.382 52.670 53.050 0.005 0.000 0.918 540 N CB 1.604 40.093 38.487 0.003 0.000 1.215 540 N HN 0.228 8.612 8.380 0.006 0.000 0.500 541 S N 0.892 116.595 115.700 0.005 0.000 3.749 541 S HA -0.332 4.141 4.470 0.005 0.000 0.348 541 S C -1.698 172.908 174.600 0.009 0.000 1.045 541 S CA 0.689 58.892 58.200 0.006 0.000 1.051 541 S CB -0.394 62.808 63.200 0.004 0.000 0.898 541 S HN 0.297 8.610 8.310 0.004 0.000 0.472 542 A N -1.013 121.814 122.820 0.012 0.000 2.310 542 A HA 0.050 4.379 4.320 0.015 0.000 0.299 542 A C -0.266 177.333 177.584 0.025 0.000 1.147 542 A CA -0.724 51.323 52.037 0.017 0.000 0.818 542 A CB 1.284 20.295 19.000 0.018 0.000 1.096 542 A HN -0.387 7.770 8.150 0.011 0.000 0.495 543 K N 3.552 123.969 120.400 0.029 0.000 2.228 543 K HA -0.062 4.284 4.320 0.044 0.000 0.284 543 K C -0.962 175.678 176.600 0.067 0.000 1.088 543 K CA 0.240 56.553 56.287 0.044 0.000 0.941 543 K CB -0.603 31.920 32.500 0.038 0.000 1.158 543 K HN 0.493 8.757 8.250 0.023 0.000 0.438 544 V N -3.294 116.669 119.914 0.082 0.000 2.838 544 V HA 0.377 4.600 4.120 0.172 0.000 0.363 544 V C -1.721 174.467 176.094 0.156 0.000 1.324 544 V CA -1.768 60.613 62.300 0.135 0.000 1.220 544 V CB -0.914 30.968 31.823 0.098 0.000 1.328 544 V HN -0.340 7.886 8.190 0.061 0.000 0.595 545 C N 0.062 119.450 119.300 0.148 0.000 3.170 545 C HA 0.659 5.309 4.460 0.030 -0.173 0.319 545 C C -2.388 172.693 174.990 0.151 0.000 1.260 545 C CA -1.425 57.647 59.018 0.090 0.000 1.374 545 C CB 4.417 32.163 27.740 0.010 0.000 1.739 545 C HN -0.512 7.802 8.230 0.140 0.000 0.479 546 A N 1.886 124.791 122.820 0.141 0.000 2.375 546 A HA 0.658 5.294 4.320 0.206 -0.192 0.295 546 A C -2.395 175.319 177.584 0.216 0.000 1.066 546 A CA -1.151 51.009 52.037 0.206 0.000 0.722 546 A CB 2.981 22.152 19.000 0.286 0.000 1.206 546 A HN 0.785 8.957 8.150 0.037 0.000 0.435 547 H N 6.600 125.751 119.070 0.135 0.000 2.604 547 H HA 0.524 5.277 4.556 0.094 -0.140 0.306 547 H C -1.195 174.251 175.328 0.197 0.000 1.075 547 H CA -2.004 54.124 56.048 0.134 0.000 1.357 547 H CB 1.992 31.821 29.762 0.112 0.000 1.426 547 H HN 0.652 9.129 8.280 0.328 0.000 0.470 548 I N 9.314 129.828 120.570 -0.094 0.000 2.312 548 I HA 0.462 4.843 4.170 0.068 -0.170 0.290 548 I C -0.753 175.228 176.117 -0.226 0.000 1.008 548 I CA -0.604 60.667 61.300 -0.048 0.000 1.226 548 I CB 0.569 38.630 38.000 0.101 0.000 1.371 548 I HN 0.895 9.105 8.210 0.000 0.000 0.468 549 T N 3.875 118.372 114.554 -0.095 0.000 2.858 549 T HA 0.503 4.799 4.350 -0.089 0.000 0.285 549 T C 0.164 174.933 174.700 0.115 0.000 1.052 549 T CA -3.245 58.830 62.100 -0.043 0.000 1.009 549 T CB 3.213 72.056 68.868 -0.041 0.000 1.241 549 T HN 0.642 8.918 8.240 0.061 0.000 0.542 550 N N -0.986 117.788 118.700 0.123 0.000 2.758 550 N HA -0.297 4.521 4.740 0.131 0.000 0.248 550 N C -1.827 173.722 175.510 0.064 0.000 1.076 550 N CA 1.427 54.571 53.050 0.156 0.000 0.696 550 N CB -0.828 37.886 38.487 0.378 0.000 0.979 550 N HN 0.565 8.999 8.380 0.089 0.000 0.550 551 I N -6.844 113.746 120.570 0.033 0.000 2.740 551 I HA 0.659 4.787 4.170 -0.069 0.000 0.303 551 I C -2.448 173.652 176.117 -0.029 0.000 1.044 551 I CA -3.347 57.937 61.300 -0.026 0.000 1.064 551 I CB 1.509 39.490 38.000 -0.032 0.000 1.249 551 I HN -0.909 7.335 8.210 0.058 0.000 0.433 552 P HA 0.191 4.377 4.420 -0.390 0.000 0.282 552 P C 0.168 177.333 177.300 -0.226 0.000 1.262 552 P CA -0.420 62.512 63.100 -0.280 0.000 0.773 552 P CB -0.071 31.453 31.700 -0.293 0.000 0.879 553 F N 2.565 122.516 119.950 0.002 0.000 2.722 553 F HA -0.261 4.273 4.527 0.011 0.000 0.298 553 F C 0.620 176.423 175.800 0.005 0.000 1.175 553 F CA 0.659 58.663 58.000 0.007 0.000 1.462 553 F CB -1.149 37.857 39.000 0.011 0.000 1.111 553 F HN 0.122 7.922 8.300 -0.834 0.000 0.592 554 S N -0.578 114.984 115.700 -0.228 0.000 2.402 554 S HA -0.219 4.257 4.470 0.011 0.000 0.229 554 S C 0.730 175.315 174.600 -0.024 0.000 1.021 554 S CA 1.383 59.521 58.200 -0.103 0.000 0.974 554 S CB -0.075 63.007 63.200 -0.197 0.000 0.800 554 S HN -0.231 7.666 8.310 -0.530 0.094 0.484 555 I N -2.162 118.388 120.570 -0.033 0.000 2.970 555 I HA 0.291 4.545 4.170 -0.004 -0.086 0.310 555 I C -1.365 174.772 176.117 0.033 0.000 1.010 555 I CA -0.680 60.617 61.300 -0.004 0.000 1.228 555 I CB 1.954 39.943 38.000 -0.018 0.000 1.433 555 I HN -0.725 7.423 8.210 -0.070 0.021 0.573 556 T N -3.466 111.109 114.554 0.035 0.000 2.888 556 T HA 0.452 4.835 4.350 0.054 0.000 0.288 556 T C 1.074 175.802 174.700 0.047 0.000 1.063 556 T CA -2.550 59.577 62.100 0.045 0.000 1.010 556 T CB 2.846 71.736 68.868 0.037 0.000 1.214 556 T HN -0.381 8.112 8.240 0.027 -0.236 0.533 557 K N 1.062 121.491 120.400 0.048 0.000 2.097 557 K HA -0.441 3.917 4.320 0.064 0.000 0.214 557 K C 2.052 178.682 176.600 0.050 0.000 1.052 557 K CA 3.911 60.228 56.287 0.051 0.000 0.932 557 K CB -0.236 32.286 32.500 0.036 0.000 0.716 557 K HN 0.516 8.793 8.250 0.045 0.000 0.455 558 M N -2.995 116.629 119.600 0.039 0.000 2.110 558 M HA -0.373 4.129 4.480 0.035 0.000 0.257 558 M C 2.292 178.621 176.300 0.047 0.000 1.071 558 M CA 3.449 58.772 55.300 0.037 0.000 1.096 558 M CB -1.300 31.317 32.600 0.028 0.000 1.300 558 M HN -0.136 8.173 8.290 0.033 0.001 0.411 559 D N -0.687 119.741 120.400 0.046 0.000 2.092 559 D HA -0.261 4.408 4.640 0.048 0.000 0.193 559 D C 3.141 179.493 176.300 0.088 0.000 0.994 559 D CA 3.150 57.181 54.000 0.052 0.000 0.828 559 D CB -0.274 40.545 40.800 0.032 0.000 0.963 559 D HN -0.469 7.924 8.370 0.039 0.000 0.450 560 V N 0.823 120.796 119.914 0.098 0.000 2.317 560 V HA -0.527 3.716 4.120 0.205 0.000 0.251 560 V C 1.961 178.152 176.094 0.161 0.000 1.065 560 V CA 3.995 66.389 62.300 0.156 0.000 1.049 560 V CB -0.387 31.517 31.823 0.135 0.000 0.651 560 V HN -0.267 7.969 8.190 0.076 0.000 0.450 561 L N -4.650 116.634 121.223 0.102 0.000 2.187 561 L HA -0.428 3.956 4.340 0.073 0.000 0.213 561 L C 1.485 178.399 176.870 0.073 0.000 1.100 561 L CA 2.237 57.123 54.840 0.076 0.000 0.765 561 L CB -0.786 41.306 42.059 0.055 0.000 0.904 561 L HN -0.081 8.110 8.230 0.085 0.091 0.437 562 Q N -2.270 117.586 119.800 0.094 0.000 2.137 562 Q HA -0.282 4.094 4.340 0.060 0.000 0.198 562 Q C 2.535 178.616 176.000 0.134 0.000 0.960 562 Q CA 2.470 58.327 55.803 0.090 0.000 0.847 562 Q CB -0.171 28.616 28.738 0.081 0.000 0.915 562 Q HN -0.079 8.082 8.270 0.100 0.169 0.448 563 F N 0.124 120.084 119.950 0.017 0.000 2.216 563 F HA -0.243 4.286 4.527 0.004 0.000 0.300 563 F C 0.115 175.930 175.800 0.025 0.000 1.085 563 F CA 1.914 59.922 58.000 0.013 0.000 1.326 563 F CB 0.012 39.018 39.000 0.011 0.000 1.027 563 F HN -0.849 7.522 8.300 0.282 0.097 0.497 564 L N -2.312 118.785 121.223 -0.210 0.000 2.737 564 L HA 0.086 4.106 4.340 -0.533 0.000 0.236 564 L C -1.050 175.745 176.870 -0.125 0.000 1.219 564 L CA -1.280 53.390 54.840 -0.285 0.000 1.021 564 L CB -1.056 40.932 42.059 -0.117 0.000 1.291 564 L HN -0.772 7.433 8.230 -0.004 0.022 0.470 565 E N 0.812 120.965 120.200 -0.079 0.000 2.493 565 E HA -0.310 4.031 4.350 -0.015 0.000 0.255 565 E C 0.798 177.368 176.600 -0.050 0.000 0.999 565 E CA 1.984 58.364 56.400 -0.033 0.000 0.934 565 E CB 0.025 29.723 29.700 -0.003 0.000 0.940 565 E HN -0.716 7.418 8.360 -0.068 0.186 0.473 566 G N 5.544 114.323 108.800 -0.035 0.000 2.541 566 G HA2 -0.306 3.637 3.960 -0.029 0.000 0.201 566 G HA3 -0.306 3.622 3.960 -0.053 0.000 0.201 566 G C -0.791 174.083 174.900 -0.043 0.000 1.026 566 G CA -0.513 44.563 45.100 -0.040 0.000 0.687 566 G HN 0.285 8.563 8.290 -0.020 0.000 0.492 567 I N 3.054 123.596 120.570 -0.047 0.000 2.428 567 I HA 0.293 4.423 4.170 -0.066 0.000 0.289 567 I C -1.881 174.243 176.117 0.012 0.000 1.019 567 I CA -2.305 58.969 61.300 -0.043 0.000 1.351 567 I CB 0.595 38.554 38.000 -0.068 0.000 1.412 567 I HN -0.532 7.585 8.210 -0.053 0.061 0.513 568 P HA 0.135 4.576 4.420 0.036 0.000 0.260 568 P C -1.769 175.589 177.300 0.097 0.000 1.651 568 P CA -0.482 62.642 63.100 0.040 0.000 1.139 568 P CB -1.300 30.412 31.700 0.019 0.000 1.756 569 V N 1.954 121.939 119.914 0.120 0.000 2.962 569 V HA 0.262 4.482 4.120 0.167 0.000 0.313 569 V C -1.476 174.667 176.094 0.083 0.000 1.099 569 V CA -1.877 60.515 62.300 0.154 0.000 0.971 569 V CB 3.237 35.214 31.823 0.257 0.000 1.028 569 V HN -0.376 7.869 8.190 0.091 0.000 0.430 570 D N 4.801 125.238 120.400 0.061 0.000 2.348 570 D HA 0.066 4.730 4.640 0.039 0.000 0.249 570 D C -0.083 176.236 176.300 0.032 0.000 1.110 570 D CA -0.877 53.148 54.000 0.040 0.000 0.967 570 D CB 2.160 42.981 40.800 0.035 0.000 1.139 570 D HN 0.138 8.546 8.370 0.064 0.000 0.466 571 E N 0.662 120.879 120.200 0.028 0.000 2.072 571 E HA -0.311 4.057 4.350 0.030 0.000 0.191 571 E C 2.105 178.720 176.600 0.026 0.000 0.985 571 E CA 2.752 59.167 56.400 0.025 0.000 0.801 571 E CB 0.145 29.855 29.700 0.016 0.000 0.750 571 E HN 0.343 8.719 8.360 0.026 0.000 0.452 572 N N -0.770 117.944 118.700 0.024 0.000 2.364 572 N HA -0.282 4.443 4.740 -0.026 0.000 0.183 572 N C 0.595 176.187 175.510 0.137 0.000 1.022 572 N CA 3.016 56.086 53.050 0.032 0.000 0.883 572 N CB -0.229 38.275 38.487 0.028 0.000 0.965 572 N HN -0.065 8.636 8.380 0.021 -0.308 0.438 573 A N -2.174 120.690 122.820 0.074 0.000 2.015 573 A HA -0.163 4.163 4.320 0.010 0.000 0.219 573 A C -0.446 177.148 177.584 0.017 0.000 1.163 573 A CA 1.563 53.603 52.037 0.007 0.000 0.646 573 A CB 0.163 19.110 19.000 -0.088 0.000 0.806 573 A HN -0.737 7.268 8.150 0.042 0.169 0.448 574 V N -2.362 117.608 119.914 0.092 0.000 2.350 574 V HA 0.105 4.421 4.120 0.034 -0.175 0.276 574 V C -0.859 175.387 176.094 0.253 0.000 1.028 574 V CA -1.005 61.359 62.300 0.107 0.000 0.860 574 V CB 0.582 32.438 31.823 0.054 0.000 0.990 574 V HN -0.663 7.432 8.190 0.076 0.141 0.453 575 H N 8.755 127.819 119.070 -0.009 0.000 2.661 575 H HA 0.264 4.824 4.556 0.007 0.000 0.290 575 H C -0.740 174.609 175.328 0.035 0.000 1.082 575 H CA -1.880 54.174 56.048 0.009 0.000 1.234 575 H CB 0.848 30.611 29.762 0.002 0.000 1.387 575 H HN 0.860 9.166 8.280 0.224 0.108 0.476 576 V N 5.258 125.243 119.914 0.117 0.000 2.614 576 V HA -0.185 4.006 4.120 0.118 0.000 0.291 576 V C -0.372 175.775 176.094 0.088 0.000 1.049 576 V CA 0.597 62.956 62.300 0.099 0.000 1.038 576 V CB 0.753 32.619 31.823 0.072 0.000 0.980 576 V HN 0.313 8.544 8.190 0.069 0.000 0.481 577 L N 6.547 127.829 121.223 0.098 0.000 2.421 577 L HA 0.141 4.524 4.340 0.071 0.000 0.263 577 L C -0.340 176.566 176.870 0.060 0.000 1.122 577 L CA -0.476 54.412 54.840 0.081 0.000 0.804 577 L CB 0.907 43.024 42.059 0.096 0.000 1.150 577 L HN -0.059 8.238 8.230 0.112 0.000 0.457 578 V N -5.895 114.042 119.914 0.039 0.000 3.147 578 V HA 0.316 4.452 4.120 0.027 0.000 0.306 578 V C -1.837 174.258 176.094 0.001 0.000 1.209 578 V CA -1.592 60.721 62.300 0.021 0.000 1.023 578 V CB 3.565 35.398 31.823 0.017 0.000 1.059 578 V HN -0.372 7.840 8.190 0.036 0.000 0.435 579 D N 1.385 121.773 120.400 -0.020 0.000 2.621 579 D HA 0.226 4.851 4.640 -0.025 0.000 0.255 579 D C -0.078 176.203 176.300 -0.032 0.000 1.122 579 D CA -1.805 52.173 54.000 -0.036 0.000 1.096 579 D CB 3.018 43.774 40.800 -0.073 0.000 1.282 579 D HN -0.160 8.253 8.370 -0.022 -0.057 0.619 580 N N 0.404 119.083 118.700 -0.035 0.000 2.133 580 N HA -0.299 4.429 4.740 -0.020 0.000 0.193 580 N C 0.389 175.883 175.510 -0.028 0.000 1.012 580 N CA 2.790 55.823 53.050 -0.028 0.000 0.871 580 N CB -0.068 38.401 38.487 -0.030 0.000 1.011 580 N HN 0.325 8.681 8.380 -0.039 0.000 0.435 581 N N -2.771 115.904 118.700 -0.040 0.000 2.376 581 N HA -0.033 4.693 4.740 -0.024 0.000 0.177 581 N C -0.078 175.419 175.510 -0.020 0.000 1.024 581 N CA 0.374 53.404 53.050 -0.034 0.000 0.893 581 N CB 0.368 38.823 38.487 -0.053 0.000 0.980 581 N HN 0.094 8.425 8.380 -0.056 0.015 0.439 582 G N -0.827 107.959 108.800 -0.023 0.000 2.313 582 G HA2 -0.374 3.627 3.960 -0.001 0.000 0.215 582 G HA3 -0.374 3.590 3.960 0.006 0.000 0.215 582 G C 0.581 175.488 174.900 0.012 0.000 1.023 582 G CA 0.118 45.217 45.100 -0.002 0.000 0.626 582 G HN -0.288 7.849 8.290 -0.037 0.131 0.503 583 Q N 1.010 120.813 119.800 0.004 0.000 2.118 583 Q HA -0.358 4.060 4.340 0.130 0.000 0.211 583 Q C 0.797 176.843 176.000 0.078 0.000 0.998 583 Q CA 2.211 58.051 55.803 0.062 0.000 0.872 583 Q CB 0.302 29.029 28.738 -0.018 0.000 0.925 583 Q HN 0.213 8.392 8.270 -0.018 0.080 0.414 584 G N -5.201 103.582 108.800 -0.027 0.000 2.690 584 G HA2 -0.271 3.657 3.960 -0.003 0.000 0.686 584 G HA3 -0.271 3.841 3.960 0.079 -0.105 0.686 584 G C -1.110 173.778 174.900 -0.020 0.000 1.277 584 G CA -0.470 44.638 45.100 0.013 0.000 0.799 584 G HN -0.434 7.798 8.290 -0.087 0.005 0.613 585 L N 1.272 122.506 121.223 0.019 0.000 2.610 585 L HA -0.025 4.286 4.340 -0.049 0.000 0.232 585 L C 0.592 177.556 176.870 0.156 0.000 1.149 585 L CA -0.385 54.477 54.840 0.036 0.000 0.872 585 L CB -0.470 41.611 42.059 0.036 0.000 0.992 585 L HN 0.193 8.443 8.230 0.034 0.000 0.447 586 G N -3.876 105.044 108.800 0.199 0.000 2.452 586 G HA2 -0.351 3.727 3.960 0.197 0.000 0.275 586 G HA3 -0.351 3.916 3.960 0.233 -0.167 0.275 586 G C -1.694 173.275 174.900 0.116 0.000 1.131 586 G CA -0.350 44.868 45.100 0.197 0.000 1.031 586 G HN 0.186 8.491 8.290 0.174 0.089 0.511 587 Q N -2.218 117.648 119.800 0.110 0.000 2.435 587 Q HA 0.953 5.500 4.340 0.017 -0.197 0.282 587 Q C -2.473 173.603 176.000 0.127 0.000 1.020 587 Q CA -1.243 54.613 55.803 0.089 0.000 0.820 587 Q CB 5.135 33.970 28.738 0.162 0.000 1.436 587 Q HN -0.520 7.824 8.270 0.123 0.000 0.395 588 A N -0.197 122.700 122.820 0.129 0.000 2.574 588 A HA 0.740 5.305 4.320 0.177 -0.139 0.297 588 A C -3.051 174.672 177.584 0.233 0.000 1.062 588 A CA -0.803 51.334 52.037 0.168 0.000 0.686 588 A CB 3.974 23.049 19.000 0.125 0.000 1.285 588 A HN 0.585 8.756 8.150 0.034 0.000 0.403 589 L N 1.500 122.835 121.223 0.187 0.000 2.325 589 L HA 0.509 5.100 4.340 0.205 -0.128 0.281 589 L C -0.983 175.874 176.870 -0.022 0.000 1.004 589 L CA -1.095 53.817 54.840 0.120 0.000 0.823 589 L CB 2.413 44.493 42.059 0.036 0.000 1.236 589 L HN 0.143 8.473 8.230 0.168 0.000 0.415 590 V N 3.548 123.413 119.914 -0.082 0.000 2.472 590 V HA 0.348 4.492 4.120 -0.251 -0.175 0.290 590 V C -1.321 174.491 176.094 -0.470 0.000 1.037 590 V CA -1.406 60.712 62.300 -0.305 0.000 0.908 590 V CB 1.044 32.632 31.823 -0.392 0.000 0.985 590 V HN 0.639 8.826 8.190 -0.004 0.000 0.454 591 Q N 6.687 126.170 119.800 -0.529 0.000 2.341 591 Q HA 0.348 4.628 4.340 -0.307 -0.125 0.268 591 Q C -1.519 174.218 176.000 -0.439 0.000 1.013 591 Q CA -1.417 54.147 55.803 -0.399 0.000 0.798 591 Q CB 2.475 31.059 28.738 -0.257 0.000 1.253 591 Q HN 0.310 8.186 8.270 -0.460 0.118 0.457 592 F N 5.199 125.145 119.950 -0.006 0.000 2.457 592 F HA 0.211 4.739 4.527 0.001 0.000 0.330 592 F C 1.233 177.031 175.800 -0.003 0.000 1.069 592 F CA -1.455 56.544 58.000 -0.002 0.000 1.009 592 F CB 1.570 40.568 39.000 -0.004 0.000 1.276 592 F HN 0.114 8.374 8.300 -0.068 0.000 0.492 593 K N -0.376 120.156 120.400 0.219 0.000 2.005 593 K HA -0.078 4.292 4.320 0.083 0.000 0.206 593 K C -0.208 176.446 176.600 0.090 0.000 1.044 593 K CA 1.974 58.328 56.287 0.111 0.000 0.942 593 K CB 0.469 33.018 32.500 0.083 0.000 0.727 593 K HN 0.529 8.943 8.250 0.274 0.000 0.439 594 N N -3.559 115.190 118.700 0.082 0.000 2.509 594 N HA 0.248 5.017 4.740 0.048 0.000 0.280 594 N C -0.085 175.439 175.510 0.023 0.000 1.306 594 N CA -1.112 51.964 53.050 0.044 0.000 0.782 594 N CB 2.418 40.916 38.487 0.018 0.000 1.493 594 N HN -0.518 7.916 8.380 0.089 0.000 0.498 595 E N 1.035 121.238 120.200 0.005 0.000 2.267 595 E HA -0.351 3.993 4.350 -0.011 0.000 0.197 595 E C 0.765 177.322 176.600 -0.072 0.000 0.998 595 E CA 3.100 59.487 56.400 -0.022 0.000 0.830 595 E CB 0.011 29.703 29.700 -0.012 0.000 0.751 595 E HN 0.525 8.891 8.360 0.010 0.000 0.491 596 D N -2.109 118.254 120.400 -0.062 0.000 2.190 596 D HA -0.225 4.372 4.640 -0.073 0.000 0.200 596 D C 1.303 177.514 176.300 -0.148 0.000 0.992 596 D CA 2.790 56.741 54.000 -0.081 0.000 0.854 596 D CB -0.854 39.913 40.800 -0.054 0.000 0.936 596 D HN 0.396 8.703 8.370 -0.036 0.041 0.462 597 D N -1.716 118.555 120.400 -0.214 0.000 2.338 597 D HA 0.105 4.537 4.640 -0.346 0.000 0.208 597 D C 0.563 176.408 176.300 -0.758 0.000 0.997 597 D CA 2.334 56.072 54.000 -0.437 0.000 0.880 597 D CB 0.856 41.408 40.800 -0.414 0.000 0.980 597 D HN -0.481 7.667 8.370 -0.152 0.131 0.509 598 A N 1.457 123.971 122.820 -0.509 0.000 1.840 598 A HA -0.076 3.875 4.320 -0.614 0.000 0.214 598 A C 1.358 178.809 177.584 -0.221 0.000 1.198 598 A CA 2.846 54.667 52.037 -0.360 0.000 0.608 598 A CB -0.237 18.743 19.000 -0.033 0.000 0.839 598 A HN -0.639 7.227 8.150 -0.289 0.111 0.443 599 R N -2.621 117.790 120.500 -0.147 0.000 2.185 599 R HA -0.357 3.941 4.340 -0.069 0.000 0.247 599 R C 0.985 177.215 176.300 -0.117 0.000 1.159 599 R CA 2.708 58.748 56.100 -0.100 0.000 0.988 599 R CB -0.756 29.499 30.300 -0.076 0.000 0.871 599 R HN 0.169 8.252 8.270 -0.134 0.107 0.458 600 K N -2.611 117.680 120.400 -0.180 0.000 2.098 600 K HA -0.058 4.191 4.320 -0.118 0.000 0.203 600 K C 2.212 178.709 176.600 -0.173 0.000 1.051 600 K CA 2.408 58.594 56.287 -0.169 0.000 0.957 600 K CB -0.089 32.294 32.500 -0.195 0.000 0.738 600 K HN 0.125 8.087 8.250 -0.239 0.144 0.447 601 S N 1.078 116.629 115.700 -0.248 0.000 2.402 601 S HA -0.201 4.177 4.470 -0.153 0.000 0.229 601 S C 1.938 176.515 174.600 -0.038 0.000 1.021 601 S CA 3.038 61.148 58.200 -0.150 0.000 0.974 601 S CB -0.693 62.441 63.200 -0.110 0.000 0.800 601 S HN -0.522 7.473 8.310 -0.374 0.091 0.484 602 E N 0.963 121.144 120.200 -0.032 0.000 2.478 602 E HA -0.055 4.324 4.350 0.048 0.000 0.198 602 E C 1.521 178.134 176.600 0.021 0.000 1.046 602 E CA 1.165 57.570 56.400 0.008 0.000 0.870 602 E CB -1.297 28.393 29.700 -0.017 0.000 0.818 602 E HN 0.307 8.602 8.360 -0.077 0.018 0.527 603 R N -0.039 120.454 120.500 -0.011 0.000 2.235 603 R HA -0.125 4.224 4.340 0.015 0.000 0.213 603 R C 0.971 177.286 176.300 0.025 0.000 1.059 603 R CA 2.109 58.208 56.100 -0.000 0.000 0.997 603 R CB 0.007 30.287 30.300 -0.034 0.000 0.884 603 R HN -0.476 7.567 8.270 -0.047 0.199 0.462 604 L N -2.871 118.367 121.223 0.025 0.000 2.629 604 L HA -0.038 4.331 4.340 0.049 0.000 0.230 604 L C -0.890 176.067 176.870 0.145 0.000 1.151 604 L CA -1.447 53.429 54.840 0.061 0.000 0.924 604 L CB -0.750 41.281 42.059 -0.047 0.000 1.137 604 L HN -0.891 7.297 8.230 0.002 0.044 0.457 605 H N 0.310 119.392 119.070 0.020 0.000 3.016 605 H HA -0.243 4.319 4.556 0.011 0.000 0.345 605 H C 0.153 175.445 175.328 -0.060 0.000 1.066 605 H CA 2.136 58.179 56.048 -0.010 0.000 1.390 605 H CB 0.909 30.652 29.762 -0.031 0.000 1.344 605 H HN -0.867 7.332 8.280 0.183 0.191 0.605 606 R N -1.478 118.514 120.500 -0.846 0.000 3.333 606 R HA -0.362 3.460 4.340 -1.066 -0.122 0.256 606 R C -1.267 174.791 176.300 -0.403 0.000 1.010 606 R CA 1.590 57.214 56.100 -0.794 0.000 0.680 606 R CB -2.529 27.361 30.300 -0.685 0.000 1.102 606 R HN 0.159 7.870 8.270 -0.932 0.000 0.440 607 K N -1.371 118.864 120.400 -0.275 0.000 2.123 607 K HA 0.197 4.445 4.320 -0.120 0.000 0.248 607 K C -0.636 175.815 176.600 -0.247 0.000 0.969 607 K CA -1.984 54.218 56.287 -0.141 0.000 0.882 607 K CB 2.533 35.103 32.500 0.117 0.000 1.080 607 K HN -0.654 7.434 8.250 -0.271 0.000 0.441 608 K N 0.997 121.281 120.400 -0.193 0.000 2.253 608 K HA 0.093 4.396 4.320 -0.240 -0.127 0.277 608 K C -0.778 175.664 176.600 -0.264 0.000 1.053 608 K CA -0.388 55.772 56.287 -0.212 0.000 0.892 608 K CB 0.499 32.916 32.500 -0.138 0.000 1.102 608 K HN 0.249 8.427 8.250 -0.120 0.000 0.469 609 L N 6.101 127.126 121.223 -0.330 0.000 2.316 609 L HA 0.234 4.373 4.340 -0.336 0.000 0.280 609 L C -0.905 175.832 176.870 -0.222 0.000 1.006 609 L CA -0.386 54.235 54.840 -0.365 0.000 0.836 609 L CB 1.184 42.894 42.059 -0.583 0.000 1.221 609 L HN 0.867 8.808 8.230 -0.304 0.107 0.418 610 N N 5.985 124.591 118.700 -0.156 0.000 2.747 610 N HA -0.264 4.422 4.740 -0.090 0.000 0.249 610 N C -0.195 175.251 175.510 -0.107 0.000 1.107 610 N CA 0.811 53.792 53.050 -0.115 0.000 0.707 610 N CB -1.209 37.208 38.487 -0.118 0.000 1.054 610 N HN 1.066 9.359 8.380 -0.144 0.000 0.555 611 G N -6.367 102.369 108.800 -0.106 0.000 2.143 611 G HA2 -0.377 3.533 3.960 -0.083 0.000 0.248 611 G HA3 -0.377 3.537 3.960 -0.076 0.000 0.248 611 G C -1.007 173.834 174.900 -0.097 0.000 0.991 611 G CA 0.010 45.056 45.100 -0.090 0.000 0.689 611 G HN 0.226 8.430 8.290 -0.114 0.018 0.522 612 R N -0.098 120.327 120.500 -0.126 0.000 2.513 612 R HA 0.209 4.495 4.340 -0.091 0.000 0.301 612 R C -1.244 174.961 176.300 -0.158 0.000 0.968 612 R CA -1.382 54.647 56.100 -0.119 0.000 0.872 612 R CB 2.484 32.715 30.300 -0.115 0.000 1.177 612 R HN -0.529 7.474 8.270 -0.148 0.178 0.444 613 E N 4.761 124.876 120.200 -0.142 0.000 2.452 613 E HA -0.123 4.175 4.350 -0.283 -0.118 0.261 613 E C -0.964 175.473 176.600 -0.271 0.000 0.987 613 E CA 1.746 58.003 56.400 -0.240 0.000 0.926 613 E CB 0.161 29.730 29.700 -0.219 0.000 0.934 613 E HN 0.444 8.748 8.360 -0.095 0.000 0.452 614 A N 2.721 125.287 122.820 -0.423 0.000 2.386 614 A HA 0.372 4.871 4.320 -0.115 -0.248 0.311 614 A C -2.227 175.089 177.584 -0.447 0.000 1.068 614 A CA -1.480 50.376 52.037 -0.301 0.000 0.743 614 A CB 3.439 22.266 19.000 -0.288 0.000 1.258 614 A HN 0.756 8.616 8.150 -0.483 0.000 0.429 615 F N 0.166 120.131 119.950 0.024 0.000 2.449 615 F HA 0.231 4.776 4.527 0.031 0.000 0.342 615 F C -1.504 174.421 175.800 0.208 0.000 1.127 615 F CA -1.010 57.062 58.000 0.120 0.000 0.975 615 F CB 3.363 42.485 39.000 0.204 0.000 1.146 615 F HN 0.003 8.458 8.300 0.259 0.000 0.444 616 V N 4.314 124.496 119.914 0.447 0.000 2.334 616 V HA 0.471 4.961 4.120 0.271 -0.207 0.281 616 V C -0.903 175.219 176.094 0.047 0.000 1.016 616 V CA -1.086 61.380 62.300 0.277 0.000 0.832 616 V CB 1.059 33.035 31.823 0.256 0.000 0.999 616 V HN -0.119 8.530 8.190 0.765 0.000 0.439 617 H N 8.678 127.841 119.070 0.156 0.000 2.459 617 H HA 0.253 4.804 4.556 -0.008 0.000 0.332 617 H C -1.209 174.176 175.328 0.096 0.000 1.094 617 H CA -1.091 55.008 56.048 0.085 0.000 1.224 617 H CB 2.301 32.132 29.762 0.115 0.000 1.449 617 H HN 0.367 8.870 8.280 0.372 0.000 0.484 618 V N 6.395 126.391 119.914 0.136 0.000 2.461 618 V HA 0.281 4.656 4.120 0.142 -0.170 0.275 618 V C -0.425 175.734 176.094 0.108 0.000 1.047 618 V CA 0.174 62.543 62.300 0.115 0.000 0.955 618 V CB 0.280 32.140 31.823 0.062 0.000 0.988 618 V HN 0.474 8.703 8.190 0.065 0.000 0.471 619 V N 3.728 123.700 119.914 0.098 0.000 3.159 619 V HA 0.611 4.764 4.120 0.054 0.000 0.308 619 V C -1.451 174.669 176.094 0.044 0.000 1.190 619 V CA -2.545 59.792 62.300 0.062 0.000 1.037 619 V CB 3.800 35.652 31.823 0.048 0.000 1.060 619 V HN 0.514 8.770 8.190 0.111 0.000 0.437 620 T N -2.357 112.211 114.554 0.025 0.000 2.898 620 T HA 0.105 4.629 4.350 0.026 -0.158 0.301 620 T C 1.557 176.258 174.700 0.002 0.000 1.049 620 T CA -0.646 61.463 62.100 0.016 0.000 1.095 620 T CB 1.112 69.985 68.868 0.009 0.000 0.976 620 T HN -0.275 7.977 8.240 0.020 0.000 0.539 621 L N 4.440 125.662 121.223 -0.001 0.000 1.991 621 L HA -0.395 3.925 4.340 -0.032 0.000 0.221 621 L C 1.515 178.367 176.870 -0.030 0.000 1.079 621 L CA 4.070 58.897 54.840 -0.021 0.000 0.778 621 L CB -0.348 41.701 42.059 -0.017 0.000 0.893 621 L HN 0.042 8.277 8.230 0.008 0.000 0.437 622 E N -2.413 117.775 120.200 -0.020 0.000 2.113 622 E HA -0.530 3.806 4.350 -0.024 0.000 0.210 622 E C 1.852 178.433 176.600 -0.032 0.000 1.040 622 E CA 3.613 60.000 56.400 -0.023 0.000 0.847 622 E CB -0.698 28.993 29.700 -0.015 0.000 0.755 622 E HN 0.139 8.491 8.360 -0.013 0.000 0.459 623 D N -1.826 118.556 120.400 -0.030 0.000 2.123 623 D HA -0.293 4.322 4.640 -0.042 0.000 0.196 623 D C 1.986 178.247 176.300 -0.065 0.000 0.992 623 D CA 3.299 57.274 54.000 -0.042 0.000 0.833 623 D CB 0.030 40.811 40.800 -0.032 0.000 0.954 623 D HN -0.671 7.690 8.370 -0.021 -0.003 0.455 624 M N -0.271 119.290 119.600 -0.065 0.000 2.065 624 M HA -0.398 4.013 4.480 -0.114 0.000 0.259 624 M C 1.906 178.151 176.300 -0.092 0.000 1.069 624 M CA 3.069 58.313 55.300 -0.092 0.000 1.110 624 M CB -0.517 32.026 32.600 -0.094 0.000 1.328 624 M HN -0.467 7.705 8.290 -0.048 0.089 0.405 625 R N -1.363 119.093 120.500 -0.073 0.000 2.103 625 R HA -0.439 3.864 4.340 -0.062 0.000 0.242 625 R C 2.144 178.417 176.300 -0.045 0.000 1.142 625 R CA 3.661 59.727 56.100 -0.056 0.000 0.960 625 R CB -0.460 29.816 30.300 -0.040 0.000 0.858 625 R HN 0.010 8.241 8.270 -0.066 0.000 0.439 626 E N -0.396 119.775 120.200 -0.047 0.000 2.031 626 E HA -0.303 4.027 4.350 -0.032 0.000 0.193 626 E C 2.654 179.222 176.600 -0.053 0.000 0.994 626 E CA 3.615 59.989 56.400 -0.043 0.000 0.800 626 E CB -0.338 29.337 29.700 -0.042 0.000 0.752 626 E HN -0.424 7.902 8.360 -0.049 0.005 0.447 627 I N -0.466 120.055 120.570 -0.081 0.000 2.113 627 I HA -0.358 3.914 4.170 -0.093 -0.158 0.238 627 I C 2.043 178.116 176.117 -0.073 0.000 1.070 627 I CA 3.985 65.221 61.300 -0.107 0.000 1.332 627 I CB -0.018 37.858 38.000 -0.207 0.000 1.044 627 I HN -0.068 8.089 8.210 -0.089 0.000 0.402 628 E N -1.589 118.573 120.200 -0.064 0.000 2.113 628 E HA -0.434 3.917 4.350 0.002 0.000 0.210 628 E C 1.672 178.274 176.600 0.004 0.000 1.040 628 E CA 2.693 59.086 56.400 -0.013 0.000 0.847 628 E CB -0.003 29.696 29.700 -0.002 0.000 0.755 628 E HN -0.086 8.223 8.360 -0.086 0.000 0.459 629 K N -3.741 116.656 120.400 -0.006 0.000 2.001 629 K HA -0.203 4.123 4.320 0.010 0.000 0.208 629 K C 1.070 177.666 176.600 -0.006 0.000 1.048 629 K CA 1.855 58.142 56.287 -0.001 0.000 0.932 629 K CB 0.562 33.059 32.500 -0.005 0.000 0.715 629 K HN -0.635 7.608 8.250 -0.017 -0.003 0.437 630 N N -1.035 117.655 118.700 -0.017 0.000 2.696 630 N HA 0.452 5.185 4.740 -0.011 0.000 0.246 630 N C -2.306 173.188 175.510 -0.027 0.000 1.057 630 N CA -2.829 50.210 53.050 -0.018 0.000 0.867 630 N CB 0.740 39.216 38.487 -0.018 0.000 1.141 630 N HN -0.193 8.172 8.380 -0.024 0.000 0.517 631 P HA -0.006 4.439 4.420 -0.049 -0.055 0.271 631 P C -2.257 175.027 177.300 -0.027 0.000 1.228 631 P CA -0.653 62.432 63.100 -0.025 0.000 0.797 631 P CB -0.673 31.030 31.700 0.005 0.000 0.914 632 P HA -0.155 4.244 4.420 -0.035 0.000 0.269 632 P C -0.953 176.340 177.300 -0.012 0.000 1.205 632 P CA 0.430 63.517 63.100 -0.021 0.000 0.780 632 P CB 0.665 32.366 31.700 0.002 0.000 0.858 633 A N 1.785 124.595 122.820 -0.016 0.000 1.942 633 A HA -0.019 4.294 4.320 -0.011 0.000 0.209 633 A C 0.443 178.022 177.584 -0.010 0.000 1.214 633 A CA 1.636 53.666 52.037 -0.013 0.000 0.686 633 A CB 0.545 19.536 19.000 -0.015 0.000 0.871 633 A HN 0.108 8.246 8.150 -0.020 0.000 0.460 634 Q N -2.434 117.359 119.800 -0.012 0.000 2.548 634 Q HA 0.032 4.367 4.340 -0.009 0.000 0.230 634 Q C -0.666 175.328 176.000 -0.009 0.000 0.899 634 Q CA -0.552 55.245 55.803 -0.011 0.000 0.936 634 Q CB 1.221 29.951 28.738 -0.014 0.000 1.114 634 Q HN -0.048 8.213 8.270 -0.015 0.000 0.606 635 G N -1.214 107.579 108.800 -0.012 0.000 2.850 635 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.686 635 G HA3 -0.156 3.806 3.960 0.004 0.000 0.686 635 G C -1.440 173.444 174.900 -0.025 0.000 1.164 635 G CA -0.429 44.666 45.100 -0.009 0.000 0.826 635 G HN -0.544 7.736 8.290 -0.016 0.000 0.586 636 K N 0.916 121.289 120.400 -0.045 0.000 2.443 636 K HA 0.054 4.342 4.320 -0.053 0.000 0.200 636 K C 0.209 176.751 176.600 -0.097 0.000 1.278 636 K CA 0.437 56.682 56.287 -0.068 0.000 0.925 636 K CB 1.226 33.675 32.500 -0.086 0.000 1.225 636 K HN 0.121 8.344 8.250 -0.045 0.000 0.514 637 S N 2.047 117.683 115.700 -0.106 0.000 2.429 637 S HA -0.103 4.197 4.470 -0.283 0.000 0.292 637 S C -0.525 174.035 174.600 -0.067 0.000 1.183 637 S CA 0.400 58.510 58.200 -0.150 0.000 1.088 637 S CB -0.218 62.931 63.200 -0.084 0.000 1.018 637 S HN -0.294 7.965 8.310 -0.084 0.000 0.511 638 G N 3.876 112.628 108.800 -0.080 0.000 2.814 638 G HA2 -0.226 3.740 3.960 0.011 0.000 0.677 638 G HA3 -0.226 3.757 3.960 0.038 0.000 0.677 638 G C -2.981 171.922 174.900 0.004 0.000 1.429 638 G CA -1.018 44.082 45.100 0.000 0.000 0.868 638 G HN -0.374 7.822 8.290 -0.156 0.000 0.553 639 P HA 0.189 4.614 4.420 0.009 0.000 0.279 639 P C -1.214 176.102 177.300 0.027 0.000 1.318 639 P CA -0.355 62.757 63.100 0.020 0.000 0.819 639 P CB 0.336 32.052 31.700 0.027 0.000 0.927 640 S N 4.244 119.954 115.700 0.017 0.000 2.620 640 S HA -0.068 4.418 4.470 0.026 0.000 0.234 640 S C 0.462 175.067 174.600 0.009 0.000 1.064 640 S CA 0.510 58.721 58.200 0.018 0.000 0.920 640 S CB 0.890 64.099 63.200 0.015 0.000 0.826 640 S HN 0.409 8.724 8.310 0.009 0.000 0.557 641 S N 1.898 117.601 115.700 0.004 0.000 2.640 641 S HA 0.192 4.662 4.470 0.001 0.000 0.320 641 S C 0.709 175.310 174.600 0.002 0.000 1.097 641 S CA -0.379 57.822 58.200 0.001 0.000 1.092 641 S CB 0.542 63.741 63.200 -0.002 0.000 0.988 641 S HN -0.208 8.104 8.310 0.003 0.000 0.470 642 G N 0.000 108.802 108.800 0.003 0.000 5.446 642 G HA2 0.000 nan 3.960 nan 0.000 0.244 642 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 642 G CA 0.000 45.102 45.100 0.004 0.000 0.502 642 G HN 0.000 8.292 8.290 0.003 0.000 0.925